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 3cu2_1_B DATA FIRST_RESID 2 DATA SEQUENCE SKLSLIQQLK QQKLSVGILS ANWLQLNEEV TTLLENQINV LHFDIADGQF DATA SEQUENCE SSLFTVGAIG IKYFPTHCFK DVHLXVRNQL EVAKAVVANG ANLVTLQLEQ DATA SEQUENCE YHDFALTIEW LAKQKTTYAN QVYPVLIGAC LCPETPISEL EPYLDQIDVI DATA SEQUENCE QLLTLDPRNG TKYPSELILD RVIQVEKRLG NRRVEKLINI DGSXTLELAK DATA SEQUENCE YFKQGTHQID WLVSGSALFS GELKTNLKVW KSSI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.730 174.600 0.217 0.000 1.055 2 S CA 0.000 58.293 58.200 0.154 0.000 1.107 2 S CB 0.000 63.250 63.200 0.084 0.000 0.593 3 K N -0.103 120.387 120.400 0.149 0.000 2.057 3 K HA 0.138 4.458 4.320 -0.000 0.000 0.207 3 K C 1.859 178.485 176.600 0.043 0.000 1.049 3 K CA 1.445 57.795 56.287 0.105 0.000 0.931 3 K CB -0.526 32.013 32.500 0.064 0.000 0.714 3 K HN 0.576 nan 8.250 nan 0.000 0.440 4 L N 0.784 122.029 121.223 0.037 0.000 2.083 4 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 4 L C 2.516 179.394 176.870 0.012 0.000 1.083 4 L CA 1.652 56.498 54.840 0.011 0.000 0.752 4 L CB -0.441 41.625 42.059 0.011 0.000 0.899 4 L HN 0.362 nan 8.230 nan 0.000 0.433 5 S N -0.307 115.421 115.700 0.047 0.000 2.395 5 S HA -0.164 4.306 4.470 -0.000 0.000 0.225 5 S C 1.887 176.508 174.600 0.035 0.000 1.027 5 S CA 0.648 58.880 58.200 0.053 0.000 0.965 5 S CB -0.607 62.646 63.200 0.088 0.000 0.812 5 S HN 0.281 nan 8.310 nan 0.000 0.482 6 L N 2.000 123.234 121.223 0.018 0.000 2.012 6 L HA 0.037 4.377 4.340 -0.000 0.000 0.210 6 L C 2.202 179.000 176.870 -0.120 0.000 1.073 6 L CA 1.602 56.371 54.840 -0.119 0.000 0.748 6 L CB -0.766 41.089 42.059 -0.339 0.000 0.891 6 L HN 0.344 nan 8.230 nan 0.000 0.431 7 I N -0.642 119.863 120.570 -0.108 0.000 2.151 7 I HA -0.333 3.836 4.170 -0.000 0.000 0.243 7 I C 2.536 178.587 176.117 -0.110 0.000 1.080 7 I CA 1.133 62.350 61.300 -0.139 0.000 1.339 7 I CB -0.475 37.453 38.000 -0.119 0.000 1.039 7 I HN 0.399 nan 8.210 nan 0.000 0.409 8 Q N 0.349 120.114 119.800 -0.058 0.000 2.084 8 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 8 Q C 2.494 178.486 176.000 -0.014 0.000 0.978 8 Q CA 2.337 58.120 55.803 -0.034 0.000 0.844 8 Q CB -0.868 27.863 28.738 -0.012 0.000 0.898 8 Q HN 0.739 nan 8.270 nan 0.000 0.426 9 Q N 0.930 120.728 119.800 -0.003 0.000 2.079 9 Q HA -0.041 4.299 4.340 -0.000 0.000 0.200 9 Q C 2.255 178.275 176.000 0.035 0.000 0.974 9 Q CA 1.459 57.279 55.803 0.028 0.000 0.840 9 Q CB -0.954 27.815 28.738 0.052 0.000 0.898 9 Q HN 0.479 nan 8.270 nan 0.000 0.430 10 L N -0.060 121.152 121.223 -0.018 0.000 2.127 10 L HA -0.202 4.138 4.340 -0.000 0.000 0.211 10 L C 2.591 179.556 176.870 0.158 0.000 1.089 10 L CA 1.652 56.508 54.840 0.027 0.000 0.757 10 L CB -0.262 41.697 42.059 -0.167 0.000 0.899 10 L HN 0.392 nan 8.230 nan 0.000 0.434 11 K N -0.272 120.145 120.400 0.029 0.000 2.442 11 K HA -0.137 4.183 4.320 -0.000 0.000 0.198 11 K C 1.951 178.617 176.600 0.111 0.000 1.042 11 K CA 0.631 56.942 56.287 0.040 0.000 0.958 11 K CB 0.019 32.497 32.500 -0.036 0.000 0.766 11 K HN 0.453 nan 8.250 nan 0.000 0.474 12 Q N 0.293 120.158 119.800 0.108 0.000 2.297 12 Q HA -0.046 4.294 4.340 -0.000 0.000 0.204 12 Q C 0.259 176.335 176.000 0.128 0.000 0.962 12 Q CA 0.727 56.588 55.803 0.097 0.000 0.879 12 Q CB 0.271 29.053 28.738 0.074 0.000 0.947 12 Q HN 0.359 nan 8.270 nan 0.000 0.462 13 Q N 0.052 119.963 119.800 0.185 0.000 2.214 13 Q HA 0.163 4.503 4.340 -0.000 0.000 0.251 13 Q C 0.279 176.437 176.000 0.263 0.000 0.936 13 Q CA -0.234 55.660 55.803 0.152 0.000 0.894 13 Q CB 1.017 29.764 28.738 0.014 0.000 1.252 13 Q HN -0.106 nan 8.270 nan 0.000 0.448 14 K N 1.015 121.536 120.400 0.203 0.000 2.402 14 K HA 0.258 4.578 4.320 -0.000 0.000 0.204 14 K C -0.559 176.193 176.600 0.252 0.000 1.056 14 K CA -0.078 56.411 56.287 0.338 0.000 1.069 14 K CB 0.632 33.364 32.500 0.386 0.000 0.888 14 K HN 0.326 nan 8.250 nan 0.000 0.546 15 L N 0.543 121.707 121.223 -0.098 0.000 2.438 15 L HA 0.383 4.723 4.340 -0.000 0.000 0.270 15 L C -1.185 175.348 176.870 -0.561 0.000 0.972 15 L CA -0.295 54.347 54.840 -0.330 0.000 0.831 15 L CB 2.342 44.097 42.059 -0.506 0.000 1.273 15 L HN -0.105 nan 8.230 nan 0.000 0.405 16 S N 4.086 119.486 115.700 -0.501 0.000 2.448 16 S HA 0.621 5.091 4.470 -0.000 0.000 0.320 16 S C -0.755 173.652 174.600 -0.322 0.000 1.071 16 S CA -0.514 57.391 58.200 -0.492 0.000 1.113 16 S CB 0.629 63.650 63.200 -0.299 0.000 0.972 16 S HN 0.412 nan 8.310 nan 0.000 0.465 17 V N 5.221 124.955 119.914 -0.301 0.000 2.408 17 V HA 0.387 4.507 4.120 -0.000 0.000 0.267 17 V C 1.293 177.267 176.094 -0.199 0.000 1.047 17 V CA -0.410 61.750 62.300 -0.234 0.000 0.937 17 V CB 0.942 32.651 31.823 -0.190 0.000 0.999 17 V HN 0.971 nan 8.190 nan 0.000 0.472 18 G N 4.181 112.908 108.800 -0.122 0.000 2.778 18 G HA2 0.157 4.117 3.960 -0.000 0.000 0.287 18 G HA3 0.157 4.117 3.960 -0.000 0.000 0.287 18 G C 0.824 175.672 174.900 -0.087 0.000 0.747 18 G CA -0.203 44.843 45.100 -0.090 0.000 1.961 18 G HN 0.746 nan 8.290 nan 0.000 0.539 19 I N 2.404 122.784 120.570 -0.318 0.000 2.394 19 I HA -0.068 4.102 4.170 -0.000 0.000 0.251 19 I C 2.216 178.162 176.117 -0.284 0.000 1.136 19 I CA 1.011 62.127 61.300 -0.306 0.000 1.425 19 I CB 0.115 37.800 38.000 -0.525 0.000 1.079 19 I HN 0.422 nan 8.210 nan 0.000 0.425 20 L N -0.477 120.618 121.223 -0.214 0.000 2.650 20 L HA 0.027 4.367 4.340 -0.000 0.000 0.235 20 L C 1.947 178.933 176.870 0.193 0.000 1.149 20 L CA 0.169 55.010 54.840 0.002 0.000 0.887 20 L CB -0.574 41.541 42.059 0.094 0.000 1.021 20 L HN 0.079 nan 8.230 nan 0.000 0.441 21 S N -0.060 115.643 115.700 0.005 0.000 2.527 21 S HA 0.149 4.619 4.470 -0.000 0.000 0.222 21 S C 1.203 175.678 174.600 -0.209 0.000 0.985 21 S CA 0.233 58.449 58.200 0.027 0.000 0.921 21 S CB 0.021 63.316 63.200 0.157 0.000 0.772 21 S HN 0.441 nan 8.310 nan 0.000 0.529 22 A N 2.352 124.783 122.820 -0.648 0.000 2.327 22 A HA 0.340 4.660 4.320 -0.000 0.000 0.255 22 A C 0.473 177.980 177.584 -0.129 0.000 1.099 22 A CA -0.495 51.002 52.037 -0.900 0.000 0.801 22 A CB 0.034 18.347 19.000 -1.146 0.000 1.062 22 A HN 0.326 nan 8.150 nan 0.000 0.496 23 N N 0.162 118.819 118.700 -0.071 0.000 2.475 23 N HA -0.027 4.713 4.740 -0.000 0.000 0.267 23 N C 0.102 175.734 175.510 0.204 0.000 1.169 23 N CA -0.127 52.971 53.050 0.080 0.000 0.947 23 N CB 0.268 38.784 38.487 0.047 0.000 1.061 23 N HN 0.617 nan 8.380 nan 0.000 0.466 24 W N 3.353 124.615 121.300 -0.064 0.000 2.525 24 W HA 0.050 4.710 4.660 -0.000 0.000 0.259 24 W C 1.666 178.164 176.519 -0.035 0.000 1.253 24 W CA 0.088 57.411 57.345 -0.037 0.000 1.262 24 W CB -0.342 29.107 29.460 -0.020 0.000 1.122 24 W HN 0.546 nan 8.180 nan 0.000 0.607 25 L N -0.151 121.177 121.223 0.174 0.000 2.599 25 L HA -0.012 4.327 4.340 -0.000 0.000 0.230 25 L C 1.299 178.198 176.870 0.049 0.000 1.141 25 L CA 0.823 55.714 54.840 0.084 0.000 0.877 25 L CB -0.396 41.699 42.059 0.059 0.000 1.009 25 L HN -0.011 nan 8.230 nan 0.000 0.447 26 Q N -1.024 118.808 119.800 0.054 0.000 2.139 26 Q HA 0.181 4.521 4.340 -0.000 0.000 0.219 26 Q C 1.767 177.783 176.000 0.027 0.000 0.805 26 Q CA -0.228 55.597 55.803 0.037 0.000 1.024 26 Q CB 0.828 29.595 28.738 0.049 0.000 1.163 26 Q HN 0.443 nan 8.270 nan 0.000 0.485 27 L N 0.355 121.581 121.223 0.006 0.000 2.079 27 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 27 L C 2.048 178.937 176.870 0.031 0.000 1.081 27 L CA 1.331 56.176 54.840 0.008 0.000 0.752 27 L CB -0.300 41.726 42.059 -0.055 0.000 0.896 27 L HN 0.339 nan 8.230 nan 0.000 0.433 28 N N -0.001 118.693 118.700 -0.010 0.000 2.188 28 N HA -0.180 4.560 4.740 -0.000 0.000 0.184 28 N C 1.948 177.486 175.510 0.047 0.000 1.018 28 N CA 1.613 54.666 53.050 0.004 0.000 0.858 28 N CB 0.027 38.500 38.487 -0.024 0.000 0.989 28 N HN 0.354 nan 8.380 nan 0.000 0.426 29 E N 0.994 121.223 120.200 0.048 0.000 2.110 29 E HA -0.135 4.215 4.350 -0.000 0.000 0.193 29 E C 1.783 178.440 176.600 0.094 0.000 0.988 29 E CA 1.337 57.776 56.400 0.064 0.000 0.804 29 E CB -0.704 29.032 29.700 0.060 0.000 0.745 29 E HN 0.430 nan 8.360 nan 0.000 0.458 30 E N 0.202 120.471 120.200 0.115 0.000 2.072 30 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 30 E C 2.387 179.086 176.600 0.164 0.000 0.982 30 E CA 1.199 57.706 56.400 0.178 0.000 0.803 30 E CB -0.482 29.345 29.700 0.212 0.000 0.755 30 E HN 0.424 nan 8.360 nan 0.000 0.453 31 V N 1.609 121.617 119.914 0.155 0.000 2.407 31 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 31 V C 2.311 178.485 176.094 0.133 0.000 1.055 31 V CA 2.065 64.462 62.300 0.161 0.000 1.049 31 V CB -0.881 31.066 31.823 0.206 0.000 0.662 31 V HN 0.275 nan 8.190 nan 0.000 0.455 32 T N -0.572 114.050 114.554 0.114 0.000 2.746 32 T HA -0.192 4.158 4.350 -0.000 0.000 0.267 32 T C 1.980 176.732 174.700 0.086 0.000 1.039 32 T CA 2.048 64.206 62.100 0.098 0.000 1.142 32 T CB -0.391 68.523 68.868 0.077 0.000 0.866 32 T HN 0.528 nan 8.240 nan 0.000 0.444 33 T N 2.423 117.027 114.554 0.084 0.000 2.720 33 T HA 0.022 4.372 4.350 -0.000 0.000 0.268 33 T C 1.958 176.694 174.700 0.060 0.000 1.037 33 T CA 0.896 63.038 62.100 0.069 0.000 1.144 33 T CB -0.431 68.481 68.868 0.074 0.000 0.864 33 T HN 0.259 nan 8.240 nan 0.000 0.444 34 L N 0.276 121.540 121.223 0.068 0.000 2.027 34 L HA -0.003 4.337 4.340 -0.000 0.000 0.206 34 L C 2.484 179.390 176.870 0.059 0.000 1.074 34 L CA 1.073 55.941 54.840 0.046 0.000 0.745 34 L CB -0.581 41.503 42.059 0.041 0.000 0.898 34 L HN 0.244 nan 8.230 nan 0.000 0.433 35 L N -0.422 120.852 121.223 0.086 0.000 2.083 35 L HA -0.202 4.137 4.340 -0.000 0.000 0.209 35 L C 2.408 179.319 176.870 0.069 0.000 1.083 35 L CA 1.248 56.147 54.840 0.098 0.000 0.752 35 L CB -0.517 41.626 42.059 0.139 0.000 0.899 35 L HN 0.305 nan 8.230 nan 0.000 0.433 36 E N -0.050 120.187 120.200 0.061 0.000 2.265 36 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 36 E C 1.123 177.749 176.600 0.044 0.000 0.996 36 E CA 0.621 57.049 56.400 0.047 0.000 0.832 36 E CB 0.003 29.730 29.700 0.044 0.000 0.756 36 E HN 0.489 nan 8.360 nan 0.000 0.491 37 N N 0.333 119.061 118.700 0.047 0.000 2.238 37 N HA -0.008 4.732 4.740 -0.000 0.000 0.222 37 N C -0.441 175.101 175.510 0.053 0.000 1.133 37 N CA 0.099 53.178 53.050 0.048 0.000 0.854 37 N CB 0.885 39.401 38.487 0.047 0.000 1.041 37 N HN 0.004 nan 8.380 nan 0.000 0.510 38 Q N -0.370 119.461 119.800 0.052 0.000 2.489 38 Q HA -0.166 4.174 4.340 -0.000 0.000 0.259 38 Q C -0.316 175.715 176.000 0.052 0.000 0.934 38 Q CA 0.906 56.741 55.803 0.055 0.000 1.131 38 Q CB -2.058 26.711 28.738 0.052 0.000 1.472 38 Q HN 0.506 nan 8.270 nan 0.000 0.560 39 I N 2.084 122.678 120.570 0.039 0.000 2.339 39 I HA 0.201 4.371 4.170 -0.000 0.000 0.290 39 I C 1.058 177.185 176.117 0.016 0.000 0.994 39 I CA -0.223 61.076 61.300 -0.001 0.000 1.191 39 I CB 1.064 39.039 38.000 -0.041 0.000 1.343 39 I HN 0.080 nan 8.210 nan 0.000 0.458 40 N N 5.545 124.253 118.700 0.014 0.000 2.232 40 N HA 0.050 4.790 4.740 -0.000 0.000 0.240 40 N C -0.870 174.660 175.510 0.033 0.000 1.307 40 N CA -0.122 52.972 53.050 0.075 0.000 0.859 40 N CB 0.446 39.053 38.487 0.199 0.000 1.260 40 N HN 0.227 nan 8.380 nan 0.000 0.501 41 V N 2.116 121.954 119.914 -0.128 0.000 2.385 41 V HA 0.404 4.524 4.120 -0.000 0.000 0.269 41 V C 0.003 175.956 176.094 -0.235 0.000 1.043 41 V CA -0.486 61.676 62.300 -0.228 0.000 0.906 41 V CB 1.110 32.505 31.823 -0.712 0.000 0.995 41 V HN 0.161 nan 8.190 nan 0.000 0.467 42 L N 4.880 126.005 121.223 -0.164 0.000 2.313 42 L HA 0.546 4.886 4.340 -0.000 0.000 0.283 42 L C -0.432 176.207 176.870 -0.385 0.000 1.013 42 L CA -0.682 53.953 54.840 -0.343 0.000 0.816 42 L CB 1.473 43.272 42.059 -0.433 0.000 1.236 42 L HN 0.620 nan 8.230 nan 0.000 0.419 43 H N 2.680 121.417 119.070 -0.555 0.000 2.489 43 H HA 0.580 5.136 4.556 -0.000 0.000 0.322 43 H C -1.458 173.472 175.328 -0.664 0.000 1.091 43 H CA -0.090 55.731 56.048 -0.379 0.000 1.291 43 H CB 0.881 30.530 29.762 -0.189 0.000 1.436 43 H HN 0.292 nan 8.280 nan 0.000 0.480 44 F N 2.579 122.325 119.950 -0.339 0.000 2.529 44 F HA 0.226 4.752 4.527 -0.000 0.000 0.320 44 F C -0.507 175.156 175.800 -0.228 0.000 1.118 44 F CA -1.040 56.833 58.000 -0.212 0.000 0.915 44 F CB 1.617 40.496 39.000 -0.202 0.000 1.161 44 F HN 0.484 nan 8.300 nan 0.000 0.445 45 D N 4.330 124.783 120.400 0.088 0.000 2.396 45 D HA 0.295 4.934 4.640 -0.000 0.000 0.225 45 D C -0.258 176.063 176.300 0.034 0.000 1.121 45 D CA -0.050 53.959 54.000 0.014 0.000 0.853 45 D CB 1.214 42.050 40.800 0.060 0.000 1.043 45 D HN 0.165 nan 8.370 nan 0.000 0.500 46 I N 2.354 122.910 120.570 -0.022 0.000 2.307 46 I HA 0.436 4.606 4.170 -0.000 0.000 0.287 46 I C 0.224 176.339 176.117 -0.004 0.000 1.054 46 I CA -0.841 60.464 61.300 0.009 0.000 1.218 46 I CB 0.136 38.126 38.000 -0.017 0.000 1.398 46 I HN 0.189 nan 8.210 nan 0.000 0.475 47 A N 5.272 128.137 122.820 0.075 0.000 2.398 47 A HA 0.626 4.946 4.320 -0.000 0.000 0.301 47 A C 0.144 177.852 177.584 0.206 0.000 1.041 47 A CA -0.600 51.501 52.037 0.106 0.000 0.711 47 A CB 1.138 20.208 19.000 0.117 0.000 1.240 47 A HN 0.645 nan 8.150 nan 0.000 0.420 48 D N 1.251 121.720 120.400 0.114 0.000 2.395 48 D HA 0.285 4.925 4.640 -0.000 0.000 0.213 48 D C 1.079 177.229 176.300 -0.250 0.000 1.110 48 D CA 0.674 54.659 54.000 -0.025 0.000 0.835 48 D CB 0.066 40.836 40.800 -0.051 0.000 0.965 48 D HN 1.553 nan 8.370 nan 0.000 0.505 49 G N 0.460 109.231 108.800 -0.048 0.000 2.168 49 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.263 49 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.263 49 G C 1.026 175.888 174.900 -0.063 0.000 0.977 49 G CA 0.719 45.779 45.100 -0.068 0.000 0.659 49 G HN 0.360 nan 8.290 nan 0.000 0.533 50 Q N -1.151 118.636 119.800 -0.022 0.000 2.481 50 Q HA 0.309 4.649 4.340 -0.000 0.000 0.219 50 Q C 2.105 178.142 176.000 0.062 0.000 0.920 50 Q CA 0.942 56.745 55.803 0.001 0.000 0.915 50 Q CB -0.603 28.130 28.738 -0.007 0.000 1.057 50 Q HN 0.668 nan 8.270 nan 0.000 0.581 51 F N 2.543 122.490 119.950 -0.006 0.000 2.134 51 F HA -0.140 4.387 4.527 -0.000 0.000 0.299 51 F C 1.009 176.820 175.800 0.017 0.000 1.097 51 F CA 1.283 59.290 58.000 0.012 0.000 1.264 51 F CB 0.226 39.235 39.000 0.014 0.000 1.001 51 F HN 0.087 nan 8.300 nan 0.000 0.479 52 S N -1.687 114.005 115.700 -0.014 0.000 2.776 52 S HA 0.319 4.789 4.470 -0.000 0.000 0.292 52 S C 0.675 175.290 174.600 0.025 0.000 1.187 52 S CA -0.118 58.031 58.200 -0.085 0.000 0.834 52 S CB 0.805 63.989 63.200 -0.026 0.000 1.199 52 S HN 0.241 nan 8.310 nan 0.000 0.514 53 S N -0.191 115.526 115.700 0.029 0.000 2.561 53 S HA 0.105 4.575 4.470 -0.000 0.000 0.225 53 S C 0.613 175.284 174.600 0.120 0.000 0.977 53 S CA 0.029 58.264 58.200 0.059 0.000 0.926 53 S CB -0.846 62.381 63.200 0.045 0.000 0.769 53 S HN 0.763 nan 8.310 nan 0.000 0.533 54 L N 2.413 123.716 121.223 0.133 0.000 2.462 54 L HA 0.446 4.785 4.340 -0.000 0.000 0.272 54 L C -0.742 176.278 176.870 0.251 0.000 1.166 54 L CA 0.169 55.110 54.840 0.168 0.000 0.880 54 L CB 0.198 42.346 42.059 0.149 0.000 1.142 54 L HN 0.355 nan 8.230 nan 0.000 0.473 55 F N 4.917 124.897 119.950 0.050 0.000 2.902 55 F HA 0.382 4.909 4.527 -0.000 0.000 0.368 55 F C 0.272 176.104 175.800 0.053 0.000 1.202 55 F CA -0.233 57.795 58.000 0.047 0.000 1.109 55 F CB 0.813 39.834 39.000 0.036 0.000 1.418 55 F HN 0.679 nan 8.300 nan 0.000 0.527 56 T N 1.973 116.642 114.554 0.192 0.000 3.480 56 T HA 0.583 4.933 4.350 -0.000 0.000 0.229 56 T C -0.052 174.695 174.700 0.078 0.000 0.944 56 T CA 0.450 62.592 62.100 0.070 0.000 1.388 56 T CB 0.319 69.269 68.868 0.136 0.000 1.180 56 T HN 0.487 nan 8.240 nan 0.000 0.414 57 V N 0.362 120.378 119.914 0.170 0.000 3.147 57 V HA 0.704 4.824 4.120 -0.000 0.000 0.299 57 V C 0.000 176.181 176.094 0.145 0.000 1.302 57 V CA -0.252 62.155 62.300 0.178 0.000 1.015 57 V CB 1.721 33.678 31.823 0.223 0.000 1.086 57 V HN 0.912 nan 8.190 nan 0.000 0.437 58 G N 1.907 110.779 108.800 0.120 0.000 2.543 58 G HA2 0.569 4.529 3.960 -0.000 0.000 0.267 58 G HA3 0.569 4.529 3.960 -0.000 0.000 0.267 58 G C 1.136 176.032 174.900 -0.008 0.000 1.406 58 G CA 0.121 45.258 45.100 0.062 0.000 1.048 58 G HN 1.488 nan 8.290 nan 0.000 0.548 59 A N -0.885 121.909 122.820 -0.043 0.000 2.019 59 A HA -0.047 4.273 4.320 -0.000 0.000 0.219 59 A C 2.279 179.777 177.584 -0.143 0.000 1.164 59 A CA 1.618 53.592 52.037 -0.105 0.000 0.644 59 A CB -0.483 18.459 19.000 -0.098 0.000 0.805 59 A HN 0.566 nan 8.150 nan 0.000 0.449 60 I N 0.638 121.151 120.570 -0.095 0.000 2.399 60 I HA -0.174 3.996 4.170 -0.000 0.000 0.254 60 I C 2.204 178.252 176.117 -0.115 0.000 1.146 60 I CA 1.193 62.426 61.300 -0.111 0.000 1.412 60 I CB -0.792 37.198 38.000 -0.017 0.000 1.076 60 I HN 0.224 nan 8.210 nan 0.000 0.432 61 G N 0.762 109.509 108.800 -0.088 0.000 2.462 61 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.220 61 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.220 61 G C 1.595 176.385 174.900 -0.184 0.000 1.121 61 G CA 1.160 46.213 45.100 -0.078 0.000 0.758 61 G HN 0.674 nan 8.290 nan 0.000 0.559 62 I N -2.717 117.587 120.570 -0.442 0.000 3.645 62 I HA 0.377 4.547 4.170 -0.000 0.000 0.300 62 I C 2.136 178.092 176.117 -0.268 0.000 1.260 62 I CA 0.433 61.295 61.300 -0.731 0.000 1.365 62 I CB 0.099 37.485 38.000 -1.022 0.000 1.077 62 I HN 0.006 nan 8.210 nan 0.000 0.439 63 K N 1.256 121.475 120.400 -0.302 0.000 2.063 63 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 63 K C 1.441 177.801 176.600 -0.400 0.000 1.048 63 K CA 2.019 58.051 56.287 -0.424 0.000 0.928 63 K CB -0.241 31.846 32.500 -0.689 0.000 0.713 63 K HN 0.448 nan 8.250 nan 0.000 0.442 64 Y N -0.669 119.538 120.300 -0.155 0.000 2.466 64 Y HA 0.161 4.710 4.550 -0.000 0.000 0.272 64 Y C -0.019 175.655 175.900 -0.378 0.000 1.169 64 Y CA -0.366 57.570 58.100 -0.272 0.000 1.285 64 Y CB 0.036 38.286 38.460 -0.350 0.000 1.078 64 Y HN -0.129 nan 8.280 nan 0.000 0.523 65 F N 2.211 122.165 119.950 0.008 0.000 2.429 65 F HA 0.317 4.843 4.527 -0.000 0.000 0.348 65 F C -1.763 174.004 175.800 -0.054 0.000 1.109 65 F CA -3.005 54.998 58.000 0.005 0.000 1.232 65 F CB -0.033 39.020 39.000 0.089 0.000 1.157 65 F HN -0.142 nan 8.300 nan 0.000 0.564 66 P HA -0.013 nan 4.420 nan 0.000 0.267 66 P C 0.718 177.940 177.300 -0.130 0.000 1.200 66 P CA 0.041 63.052 63.100 -0.148 0.000 0.772 66 P CB 0.451 31.818 31.700 -0.554 0.000 0.855 67 T N -1.710 112.821 114.554 -0.039 0.000 3.163 67 T HA -0.121 4.229 4.350 -0.000 0.000 0.260 67 T C 1.202 175.983 174.700 0.135 0.000 1.156 67 T CA 0.758 62.889 62.100 0.051 0.000 1.072 67 T CB -0.970 67.942 68.868 0.074 0.000 0.937 67 T HN 0.570 nan 8.240 nan 0.000 0.528 68 H N -1.291 117.875 119.070 0.160 0.000 2.539 68 H HA 0.320 4.876 4.556 -0.000 0.000 0.269 68 H C 0.086 175.579 175.328 0.276 0.000 0.980 68 H CA -0.627 55.520 56.048 0.165 0.000 1.152 68 H CB -0.837 28.977 29.762 0.086 0.000 1.407 68 H HN 0.338 nan 8.280 nan 0.000 0.564 69 C N 1.857 121.211 119.300 0.089 0.000 2.405 69 C HA 0.282 4.742 4.460 -0.000 0.000 0.365 69 C C 0.304 175.468 174.990 0.289 0.000 1.233 69 C CA -0.756 58.386 59.018 0.206 0.000 2.230 69 C CB 0.005 27.793 27.740 0.078 0.000 2.443 69 C HN 0.503 nan 8.230 nan 0.000 0.556 70 F N 2.943 122.939 119.950 0.077 0.000 2.421 70 F HA 0.314 4.841 4.527 -0.000 0.000 0.358 70 F C 0.429 176.184 175.800 -0.074 0.000 1.115 70 F CA -0.041 57.834 58.000 -0.208 0.000 1.160 70 F CB 0.227 38.933 39.000 -0.489 0.000 1.123 70 F HN 0.502 nan 8.300 nan 0.000 0.508 71 K N 4.941 125.105 120.400 -0.392 0.000 2.267 71 K HA 0.143 4.463 4.320 -0.000 0.000 0.282 71 K C -1.036 175.453 176.600 -0.185 0.000 1.078 71 K CA -0.569 55.655 56.287 -0.106 0.000 0.903 71 K CB 0.617 33.059 32.500 -0.096 0.000 1.111 71 K HN 0.486 nan 8.250 nan 0.000 0.475 72 D N 3.643 124.091 120.400 0.080 0.000 2.443 72 D HA 0.124 4.763 4.640 -0.000 0.000 0.221 72 D C -1.017 175.306 176.300 0.038 0.000 1.097 72 D CA -0.593 53.503 54.000 0.161 0.000 0.865 72 D CB 0.826 41.847 40.800 0.369 0.000 1.034 72 D HN 0.060 nan 8.370 nan 0.000 0.511 73 V N 5.363 125.285 119.914 0.013 0.000 2.334 73 V HA 0.225 4.345 4.120 -0.000 0.000 0.281 73 V C -0.034 176.063 176.094 0.005 0.000 1.016 73 V CA -0.857 61.439 62.300 -0.006 0.000 0.832 73 V CB 1.021 32.819 31.823 -0.042 0.000 0.999 73 V HN 0.605 nan 8.190 nan 0.000 0.439 74 H N 6.069 125.030 119.070 -0.182 0.000 2.641 74 H HA 0.564 5.119 4.556 -0.000 0.000 0.295 74 H C -0.666 174.620 175.328 -0.071 0.000 1.070 74 H CA -0.789 55.188 56.048 -0.119 0.000 1.257 74 H CB 0.804 30.491 29.762 -0.125 0.000 1.393 74 H HN 0.550 nan 8.280 nan 0.000 0.464 78 R N 0.561 121.132 120.500 0.118 0.000 2.057 78 R HA 0.148 4.487 4.340 -0.000 0.000 0.229 78 R C 0.445 176.868 176.300 0.204 0.000 1.136 78 R CA 1.723 57.922 56.100 0.164 0.000 0.952 78 R CB 0.042 30.392 30.300 0.083 0.000 0.848 78 R HN 0.880 nan 8.270 nan 0.000 0.430 79 N N 1.665 120.425 118.700 0.101 0.000 2.817 79 N HA 0.054 4.794 4.740 -0.000 0.000 0.234 79 N C -0.154 175.351 175.510 -0.008 0.000 1.066 79 N CA -0.005 53.096 53.050 0.085 0.000 0.926 79 N CB 1.684 40.200 38.487 0.049 0.000 1.176 79 N HN 0.325 nan 8.380 nan 0.000 0.506 80 Q N 0.371 120.146 119.800 -0.042 0.000 2.119 80 Q HA -0.085 4.255 4.340 -0.000 0.000 0.201 80 Q C 1.633 177.555 176.000 -0.130 0.000 0.972 80 Q CA 0.910 56.657 55.803 -0.094 0.000 0.847 80 Q CB 0.121 28.784 28.738 -0.125 0.000 0.903 80 Q HN 0.391 nan 8.270 nan 0.000 0.433 81 L N 1.392 122.526 121.223 -0.148 0.000 2.017 81 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 81 L C 2.240 178.924 176.870 -0.310 0.000 1.073 81 L CA 1.950 56.655 54.840 -0.224 0.000 0.745 81 L CB -0.460 41.481 42.059 -0.197 0.000 0.894 81 L HN 0.203 nan 8.230 nan 0.000 0.432 82 E N -1.029 119.042 120.200 -0.215 0.000 2.077 82 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 82 E C 2.042 178.526 176.600 -0.193 0.000 0.989 82 E CA 1.667 57.941 56.400 -0.209 0.000 0.800 82 E CB -0.000 29.625 29.700 -0.124 0.000 0.746 82 E HN 0.410 nan 8.360 nan 0.000 0.452 83 V N 1.281 121.111 119.914 -0.140 0.000 2.358 83 V HA -0.229 3.891 4.120 -0.000 0.000 0.246 83 V C 2.483 178.505 176.094 -0.120 0.000 1.047 83 V CA 1.626 63.861 62.300 -0.108 0.000 1.035 83 V CB -0.771 31.009 31.823 -0.071 0.000 0.658 83 V HN 0.410 nan 8.190 nan 0.000 0.452 84 A N 0.142 122.879 122.820 -0.139 0.000 1.883 84 A HA -0.282 4.038 4.320 -0.000 0.000 0.217 84 A C 2.293 179.809 177.584 -0.114 0.000 1.186 84 A CA 2.220 54.209 52.037 -0.081 0.000 0.624 84 A CB -0.483 18.494 19.000 -0.039 0.000 0.822 84 A HN 0.559 nan 8.150 nan 0.000 0.444 85 K N -0.421 119.720 120.400 -0.431 0.000 2.063 85 K HA -0.092 4.228 4.320 -0.000 0.000 0.208 85 K C 2.319 178.849 176.600 -0.116 0.000 1.048 85 K CA 1.206 57.215 56.287 -0.463 0.000 0.928 85 K CB -0.354 31.747 32.500 -0.665 0.000 0.713 85 K HN 0.459 nan 8.250 nan 0.000 0.442 86 A N 1.319 124.061 122.820 -0.129 0.000 1.898 86 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 86 A C 2.415 179.958 177.584 -0.068 0.000 1.181 86 A CA 1.799 53.785 52.037 -0.084 0.000 0.620 86 A CB -0.767 18.181 19.000 -0.087 0.000 0.819 86 A HN 0.215 nan 8.150 nan 0.000 0.442 87 V N -2.859 117.016 119.914 -0.065 0.000 2.548 87 V HA -0.096 4.024 4.120 -0.000 0.000 0.249 87 V C 2.131 178.195 176.094 -0.051 0.000 1.055 87 V CA 1.812 64.063 62.300 -0.082 0.000 1.065 87 V CB -1.074 30.695 31.823 -0.090 0.000 0.681 87 V HN 0.165 nan 8.190 nan 0.000 0.462 88 V N 1.263 121.198 119.914 0.034 0.000 2.358 88 V HA -0.145 3.975 4.120 -0.000 0.000 0.246 88 V C 3.136 179.251 176.094 0.033 0.000 1.047 88 V CA 2.167 64.510 62.300 0.072 0.000 1.035 88 V CB -1.169 30.796 31.823 0.236 0.000 0.658 88 V HN 0.653 nan 8.190 nan 0.000 0.452 89 A N 0.106 122.949 122.820 0.038 0.000 2.024 89 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 89 A C 1.810 179.367 177.584 -0.046 0.000 1.164 89 A CA 1.947 53.987 52.037 0.005 0.000 0.643 89 A CB -0.510 18.488 19.000 -0.003 0.000 0.806 89 A HN 0.580 nan 8.150 nan 0.000 0.451 90 N N -1.140 117.512 118.700 -0.081 0.000 2.268 90 N HA 0.253 4.993 4.740 -0.000 0.000 0.204 90 N C 0.890 176.319 175.510 -0.135 0.000 1.124 90 N CA 0.965 53.936 53.050 -0.132 0.000 0.838 90 N CB 0.609 38.987 38.487 -0.181 0.000 0.994 90 N HN 0.608 nan 8.380 nan 0.000 0.489 91 G N -0.507 108.235 108.800 -0.097 0.000 2.144 91 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 91 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 91 G C 0.269 175.092 174.900 -0.128 0.000 0.988 91 G CA -0.089 44.957 45.100 -0.090 0.000 0.659 91 G HN 0.539 nan 8.290 nan 0.000 0.522 92 A N -0.322 122.414 122.820 -0.141 0.000 2.587 92 A HA 0.458 4.777 4.320 -0.000 0.000 0.235 92 A C 1.073 178.527 177.584 -0.215 0.000 1.044 92 A CA 1.492 53.425 52.037 -0.174 0.000 0.754 92 A CB -0.004 18.926 19.000 -0.115 0.000 0.968 92 A HN 0.607 nan 8.150 nan 0.000 0.509 93 N N -0.180 118.278 118.700 -0.403 0.000 2.414 93 N HA 0.263 5.003 4.740 -0.000 0.000 0.177 93 N C -0.370 174.912 175.510 -0.380 0.000 1.062 93 N CA 0.113 52.818 53.050 -0.574 0.000 0.890 93 N CB 0.378 37.992 38.487 -1.456 0.000 1.070 93 N HN 0.564 nan 8.380 nan 0.000 0.454 94 L N 0.593 121.650 121.223 -0.276 0.000 2.436 94 L HA 0.556 4.896 4.340 -0.000 0.000 0.268 94 L C -1.693 175.163 176.870 -0.023 0.000 0.974 94 L CA -0.922 53.907 54.840 -0.018 0.000 0.826 94 L CB 1.924 44.108 42.059 0.208 0.000 1.291 94 L HN -0.283 nan 8.230 nan 0.000 0.406 95 V N 3.849 123.757 119.914 -0.010 0.000 2.350 95 V HA 0.538 4.658 4.120 -0.000 0.000 0.285 95 V C -0.059 176.029 176.094 -0.010 0.000 1.014 95 V CA -0.342 61.953 62.300 -0.008 0.000 0.831 95 V CB 1.573 33.397 31.823 0.001 0.000 1.000 95 V HN 0.859 nan 8.190 nan 0.000 0.433 96 T N 6.943 121.503 114.554 0.011 0.000 2.749 96 T HA 0.631 4.980 4.350 -0.000 0.000 0.287 96 T C -0.137 174.582 174.700 0.033 0.000 0.970 96 T CA -0.221 61.883 62.100 0.007 0.000 0.980 96 T CB 0.715 69.571 68.868 -0.020 0.000 0.924 96 T HN 0.327 nan 8.240 nan 0.000 0.456 97 L N 2.570 123.794 121.223 0.001 0.000 2.375 97 L HA 0.486 4.826 4.340 -0.000 0.000 0.268 97 L C 0.437 177.344 176.870 0.061 0.000 1.058 97 L CA -1.268 53.579 54.840 0.010 0.000 0.803 97 L CB 0.893 42.904 42.059 -0.080 0.000 1.212 97 L HN 0.315 nan 8.230 nan 0.000 0.451 98 Q N 1.520 121.295 119.800 -0.043 0.000 2.296 98 Q HA 0.133 4.472 4.340 -0.000 0.000 0.257 98 Q C 0.621 176.521 176.000 -0.167 0.000 0.942 98 Q CA -0.294 55.413 55.803 -0.160 0.000 0.939 98 Q CB 1.891 30.322 28.738 -0.513 0.000 1.198 98 Q HN 0.480 nan 8.270 nan 0.000 0.429 99 L N 3.471 124.516 121.223 -0.296 0.000 2.191 99 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 99 L C 1.187 177.551 176.870 -0.844 0.000 1.103 99 L CA 1.797 56.193 54.840 -0.739 0.000 0.769 99 L CB 0.138 41.871 42.059 -0.544 0.000 0.908 99 L HN 0.558 nan 8.230 nan 0.000 0.438 100 E N -0.816 119.043 120.200 -0.568 0.000 2.418 100 E HA -0.082 4.268 4.350 -0.000 0.000 0.197 100 E C 0.591 176.840 176.600 -0.585 0.000 1.026 100 E CA 0.327 56.322 56.400 -0.674 0.000 0.862 100 E CB -0.150 29.543 29.700 -0.013 0.000 0.799 100 E HN 0.378 nan 8.360 nan 0.000 0.518 101 Q N 0.320 119.920 119.800 -0.334 0.000 3.027 101 Q HA 0.066 4.406 4.340 -0.000 0.000 0.260 101 Q C -0.090 175.853 176.000 -0.095 0.000 1.379 101 Q CA -0.030 55.734 55.803 -0.066 0.000 1.038 101 Q CB -0.255 28.469 28.738 -0.024 0.000 1.578 101 Q HN 0.450 nan 8.270 nan 0.000 0.571 102 Y N -0.308 120.052 120.300 0.099 0.000 2.274 102 Y HA -0.241 4.309 4.550 -0.000 0.000 0.290 102 Y C 2.274 178.233 175.900 0.099 0.000 1.145 102 Y CA 1.831 59.973 58.100 0.070 0.000 1.203 102 Y CB -0.360 38.148 38.460 0.079 0.000 0.984 102 Y HN 0.689 nan 8.280 nan 0.000 0.533 103 H N -1.284 117.922 119.070 0.225 0.000 2.457 103 H HA -0.048 4.508 4.556 -0.000 0.000 0.294 103 H C 0.800 176.205 175.328 0.129 0.000 1.064 103 H CA 1.583 57.726 56.048 0.158 0.000 1.330 103 H CB -0.171 29.660 29.762 0.116 0.000 1.395 103 H HN 0.360 nan 8.280 nan 0.000 0.541 104 D N -1.510 118.598 120.400 -0.487 0.000 2.556 104 D HA -0.056 4.584 4.640 -0.000 0.000 0.237 104 D C 1.249 177.464 176.300 -0.141 0.000 1.296 104 D CA -0.604 53.226 54.000 -0.282 0.000 0.807 104 D CB -1.222 39.349 40.800 -0.383 0.000 1.084 104 D HN 0.369 nan 8.370 nan 0.000 0.510 105 F N 2.445 122.262 119.950 -0.220 0.000 2.046 105 F HA -0.078 4.449 4.527 -0.000 0.000 0.297 105 F C 2.392 178.101 175.800 -0.151 0.000 1.123 105 F CA 2.459 60.331 58.000 -0.213 0.000 1.199 105 F CB -0.316 38.521 39.000 -0.272 0.000 0.972 105 F HN 0.059 nan 8.300 nan 0.000 0.474 106 A N 0.486 123.365 122.820 0.100 0.000 1.883 106 A HA -0.172 4.147 4.320 -0.000 0.000 0.217 106 A C 2.305 179.898 177.584 0.014 0.000 1.186 106 A CA 1.908 54.013 52.037 0.113 0.000 0.624 106 A CB -1.298 17.886 19.000 0.306 0.000 0.822 106 A HN 0.524 nan 8.150 nan 0.000 0.444 107 L N -0.710 120.525 121.223 0.020 0.000 2.042 107 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 107 L C 2.766 179.640 176.870 0.006 0.000 1.076 107 L CA 1.833 56.685 54.840 0.021 0.000 0.749 107 L CB -0.683 41.386 42.059 0.017 0.000 0.893 107 L HN 0.385 nan 8.230 nan 0.000 0.432 108 T N 0.250 114.758 114.554 -0.077 0.000 2.857 108 T HA -0.112 4.238 4.350 -0.000 0.000 0.266 108 T C 1.824 176.495 174.700 -0.050 0.000 1.048 108 T CA 1.454 63.517 62.100 -0.062 0.000 1.139 108 T CB -0.199 68.576 68.868 -0.155 0.000 0.874 108 T HN 0.466 nan 8.240 nan 0.000 0.455 109 I N 0.197 120.644 120.570 -0.205 0.000 2.546 109 I HA 0.004 4.174 4.170 -0.000 0.000 0.255 109 I C 2.414 178.498 176.117 -0.055 0.000 1.163 109 I CA 1.495 62.685 61.300 -0.183 0.000 1.457 109 I CB -0.415 37.395 38.000 -0.316 0.000 1.092 109 I HN 0.190 nan 8.210 nan 0.000 0.434 110 E N 0.959 121.156 120.200 -0.004 0.000 2.077 110 E HA -0.282 4.068 4.350 -0.000 0.000 0.193 110 E C 2.048 178.675 176.600 0.044 0.000 0.989 110 E CA 1.700 58.118 56.400 0.030 0.000 0.800 110 E CB -0.371 29.364 29.700 0.058 0.000 0.746 110 E HN 0.699 nan 8.360 nan 0.000 0.452 111 W N 1.169 122.431 121.300 -0.064 0.000 2.379 111 W HA -0.103 4.557 4.660 -0.000 0.000 0.307 111 W C 1.880 178.365 176.519 -0.058 0.000 1.200 111 W CA 1.315 58.627 57.345 -0.055 0.000 1.297 111 W CB -0.366 29.058 29.460 -0.059 0.000 1.140 111 W HN 0.042 nan 8.180 nan 0.000 0.507 112 L N 0.774 121.996 121.223 -0.001 0.000 2.079 112 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 112 L C 2.657 179.368 176.870 -0.265 0.000 1.081 112 L CA 1.480 56.212 54.840 -0.179 0.000 0.752 112 L CB -1.326 40.720 42.059 -0.022 0.000 0.896 112 L HN 0.116 nan 8.230 nan 0.000 0.433 113 A N -0.118 122.598 122.820 -0.173 0.000 2.131 113 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 113 A C 2.086 179.563 177.584 -0.178 0.000 1.158 113 A CA 1.470 53.425 52.037 -0.137 0.000 0.665 113 A CB -0.326 18.627 19.000 -0.079 0.000 0.795 113 A HN 0.401 nan 8.150 nan 0.000 0.460 114 K N -0.309 119.919 120.400 -0.287 0.000 2.404 114 K HA 0.093 4.413 4.320 -0.000 0.000 0.194 114 K C -0.147 176.252 176.600 -0.334 0.000 1.023 114 K CA 0.058 56.174 56.287 -0.285 0.000 1.094 114 K CB 0.282 32.592 32.500 -0.317 0.000 0.841 114 K HN 0.424 nan 8.250 nan 0.000 0.523 115 Q N 1.172 120.737 119.800 -0.392 0.000 2.235 115 Q HA 0.356 4.695 4.340 -0.000 0.000 0.256 115 Q C -0.615 175.273 176.000 -0.187 0.000 0.951 115 Q CA -0.167 55.415 55.803 -0.368 0.000 0.890 115 Q CB 1.913 30.317 28.738 -0.558 0.000 1.279 115 Q HN -0.019 nan 8.270 nan 0.000 0.444 116 K N 0.308 120.631 120.400 -0.128 0.000 2.435 116 K HA 0.738 5.058 4.320 -0.000 0.000 0.251 116 K C -0.611 175.977 176.600 -0.021 0.000 0.954 116 K CA -0.596 55.662 56.287 -0.048 0.000 0.820 116 K CB 2.420 34.896 32.500 -0.040 0.000 1.292 116 K HN 0.529 nan 8.250 nan 0.000 0.436 117 T N 0.008 114.583 114.554 0.035 0.000 2.787 117 T HA 0.395 4.745 4.350 -0.000 0.000 0.297 117 T C -1.558 173.212 174.700 0.117 0.000 1.221 117 T CA -0.582 61.548 62.100 0.050 0.000 1.006 117 T CB 1.635 70.521 68.868 0.030 0.000 1.328 117 T HN 0.695 nan 8.240 nan 0.000 0.509 118 T N 1.227 115.854 114.554 0.122 0.000 2.770 118 T HA 0.655 5.005 4.350 -0.000 0.000 0.283 118 T C -1.383 173.500 174.700 0.305 0.000 0.988 118 T CA -0.623 61.580 62.100 0.172 0.000 0.957 118 T CB 0.823 69.747 68.868 0.094 0.000 0.930 118 T HN 0.479 nan 8.240 nan 0.000 0.443 119 Y N 3.315 123.779 120.300 0.274 0.000 2.361 119 Y HA 0.622 5.172 4.550 -0.000 0.000 0.337 119 Y C 0.394 176.482 175.900 0.313 0.000 0.965 119 Y CA -0.258 58.021 58.100 0.298 0.000 1.091 119 Y CB 1.005 39.675 38.460 0.351 0.000 1.182 119 Y HN 1.339 nan 8.280 nan 0.000 0.450 120 A N 3.631 126.346 122.820 -0.174 0.000 5.327 120 A HA -0.300 4.020 4.320 -0.000 0.000 0.280 120 A C -0.119 177.469 177.584 0.007 0.000 2.126 120 A CA 1.146 53.090 52.037 -0.156 0.000 0.716 120 A CB -1.969 16.901 19.000 -0.217 0.000 1.154 120 A HN 1.074 nan 8.150 nan 0.000 0.349 121 N N 0.547 119.246 118.700 -0.002 0.000 2.696 121 N HA 0.579 5.319 4.740 -0.000 0.000 0.308 121 N C -0.398 175.101 175.510 -0.019 0.000 1.915 121 N CA 1.682 54.736 53.050 0.006 0.000 0.906 121 N CB 1.052 39.538 38.487 -0.003 0.000 1.284 121 N HN 1.617 nan 8.380 nan 0.000 0.488 122 Q N -0.816 118.972 119.800 -0.019 0.000 2.391 122 Q HA 0.801 5.141 4.340 -0.000 0.000 0.279 122 Q C -0.936 174.941 176.000 -0.204 0.000 1.028 122 Q CA -0.407 55.299 55.803 -0.162 0.000 0.836 122 Q CB 0.959 29.529 28.738 -0.280 0.000 1.414 122 Q HN 0.678 nan 8.270 nan 0.000 0.397 123 V N 1.359 121.101 119.914 -0.287 0.000 2.407 123 V HA 0.873 4.993 4.120 -0.000 0.000 0.278 123 V C -0.825 175.095 176.094 -0.290 0.000 1.037 123 V CA -0.612 61.585 62.300 -0.171 0.000 0.900 123 V CB 0.394 32.159 31.823 -0.097 0.000 0.983 123 V HN 0.840 nan 8.190 nan 0.000 0.459 124 Y N 4.686 125.027 120.300 0.067 0.000 2.570 124 Y HA 0.650 5.200 4.550 -0.000 0.000 0.345 124 Y C -2.319 173.597 175.900 0.027 0.000 1.014 124 Y CA -2.819 55.321 58.100 0.067 0.000 1.063 124 Y CB 2.163 40.700 38.460 0.128 0.000 1.272 124 Y HN 0.487 nan 8.280 nan 0.000 0.477 125 P HA 0.071 nan 4.420 nan 0.000 0.271 125 P C -0.756 176.588 177.300 0.073 0.000 1.218 125 P CA -0.219 62.926 63.100 0.075 0.000 0.780 125 P CB 0.571 32.298 31.700 0.044 0.000 0.901 126 V N 3.843 123.756 119.914 -0.001 0.000 2.585 126 V HA -0.023 4.096 4.120 -0.000 0.000 0.296 126 V C 0.868 176.959 176.094 -0.005 0.000 1.035 126 V CA 0.161 62.449 62.300 -0.019 0.000 1.084 126 V CB -0.391 31.391 31.823 -0.069 0.000 0.953 126 V HN 0.330 nan 8.190 nan 0.000 0.483 127 L N 5.737 126.976 121.223 0.025 0.000 2.417 127 L HA 0.471 4.811 4.340 -0.000 0.000 0.268 127 L C -0.175 176.695 176.870 -0.000 0.000 1.158 127 L CA -0.117 54.740 54.840 0.029 0.000 0.819 127 L CB 0.763 42.872 42.059 0.083 0.000 1.112 127 L HN 0.471 nan 8.230 nan 0.000 0.458 128 I N 1.243 121.801 120.570 -0.020 0.000 2.406 128 I HA 0.475 4.644 4.170 -0.000 0.000 0.290 128 I C 0.363 176.457 176.117 -0.038 0.000 0.999 128 I CA -0.290 60.984 61.300 -0.042 0.000 1.124 128 I CB 1.879 39.840 38.000 -0.065 0.000 1.289 128 I HN 0.597 nan 8.210 nan 0.000 0.441 129 G N 3.982 112.759 108.800 -0.039 0.000 2.453 129 G HA2 0.801 4.760 3.960 -0.000 0.000 0.323 129 G HA3 0.801 4.760 3.960 -0.000 0.000 0.323 129 G C -1.427 173.470 174.900 -0.006 0.000 1.198 129 G CA -0.659 44.424 45.100 -0.028 0.000 0.959 129 G HN 0.723 nan 8.290 nan 0.000 0.482 130 A N -0.068 122.769 122.820 0.028 0.000 2.335 130 A HA 0.591 4.911 4.320 -0.000 0.000 0.304 130 A C -0.579 177.003 177.584 -0.004 0.000 1.118 130 A CA -0.542 51.554 52.037 0.099 0.000 0.757 130 A CB 1.047 20.161 19.000 0.189 0.000 1.188 130 A HN 1.221 nan 8.150 nan 0.000 0.460 131 C N 3.788 123.069 119.300 -0.031 0.000 2.382 131 C HA 0.840 5.300 4.460 -0.000 0.000 0.327 131 C C -1.018 173.931 174.990 -0.068 0.000 1.250 131 C CA -0.552 58.416 59.018 -0.083 0.000 1.707 131 C CB -0.136 27.513 27.740 -0.152 0.000 2.272 131 C HN 0.757 nan 8.230 nan 0.000 0.506 132 L N 5.807 126.993 121.223 -0.062 0.000 2.362 132 L HA 0.488 4.828 4.340 -0.000 0.000 0.275 132 L C 0.302 177.154 176.870 -0.030 0.000 0.998 132 L CA 0.072 54.881 54.840 -0.052 0.000 0.820 132 L CB 1.105 43.128 42.059 -0.059 0.000 1.270 132 L HN 0.753 nan 8.230 nan 0.000 0.415 133 C N 3.760 123.063 119.300 0.005 0.000 2.700 133 C HA 0.123 4.583 4.460 -0.000 0.000 0.397 133 C C -0.677 174.239 174.990 -0.123 0.000 1.301 133 C CA -0.418 58.591 59.018 -0.015 0.000 2.219 133 C CB 0.334 28.111 27.740 0.062 0.000 2.699 133 C HN 0.717 nan 8.230 nan 0.000 0.669 134 P HA -0.107 nan 4.420 nan 0.000 0.218 134 P C 0.926 178.054 177.300 -0.286 0.000 1.148 134 P CA 1.433 64.278 63.100 -0.424 0.000 0.822 134 P CB 0.058 31.101 31.700 -1.096 0.000 0.784 135 E N -1.899 118.178 120.200 -0.205 0.000 2.474 135 E HA 0.041 4.390 4.350 -0.000 0.000 0.194 135 E C 0.020 176.619 176.600 -0.001 0.000 1.041 135 E CA 0.185 56.558 56.400 -0.044 0.000 0.874 135 E CB -0.169 29.562 29.700 0.051 0.000 0.914 135 E HN 0.186 nan 8.360 nan 0.000 0.498 136 T N 3.854 118.401 114.554 -0.011 0.000 2.799 136 T HA 0.118 4.467 4.350 -0.000 0.000 0.296 136 T C -2.406 172.301 174.700 0.013 0.000 0.947 136 T CA -1.244 60.870 62.100 0.023 0.000 1.141 136 T CB 0.705 69.582 68.868 0.014 0.000 0.891 136 T HN -0.066 nan 8.240 nan 0.000 0.533 137 P HA 0.126 nan 4.420 nan 0.000 0.267 137 P C 1.013 178.323 177.300 0.017 0.000 1.205 137 P CA -0.436 62.677 63.100 0.022 0.000 0.765 137 P CB 0.359 32.076 31.700 0.029 0.000 0.828 138 I N 2.221 122.794 120.570 0.004 0.000 2.335 138 I HA -0.237 3.933 4.170 -0.000 0.000 0.251 138 I C 2.120 178.245 176.117 0.013 0.000 1.129 138 I CA 2.038 63.339 61.300 0.001 0.000 1.402 138 I CB -1.843 36.152 38.000 -0.009 0.000 1.069 138 I HN 0.378 nan 8.210 nan 0.000 0.424 139 S N 0.562 116.271 115.700 0.014 0.000 2.419 139 S HA -0.203 4.266 4.470 -0.000 0.000 0.235 139 S C 1.635 176.252 174.600 0.029 0.000 1.019 139 S CA 1.082 59.292 58.200 0.016 0.000 0.982 139 S CB -0.650 62.556 63.200 0.010 0.000 0.789 139 S HN 0.557 nan 8.310 nan 0.000 0.490 140 E N 0.721 120.949 120.200 0.047 0.000 2.409 140 E HA 0.075 4.425 4.350 -0.000 0.000 0.198 140 E C 1.681 178.355 176.600 0.123 0.000 1.024 140 E CA 0.521 56.972 56.400 0.085 0.000 0.861 140 E CB -0.280 29.492 29.700 0.121 0.000 0.788 140 E HN 0.553 nan 8.360 nan 0.000 0.521 141 L N 0.689 121.969 121.223 0.094 0.000 2.395 141 L HA -0.110 4.230 4.340 -0.000 0.000 0.218 141 L C 1.992 178.947 176.870 0.142 0.000 1.130 141 L CA 0.588 55.519 54.840 0.153 0.000 0.826 141 L CB -0.058 42.052 42.059 0.084 0.000 0.941 141 L HN 0.119 nan 8.230 nan 0.000 0.451 142 E N 0.344 120.573 120.200 0.047 0.000 2.097 142 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 142 E C -0.713 175.841 176.600 -0.077 0.000 1.000 142 E CA 1.441 57.836 56.400 -0.008 0.000 0.804 142 E CB -0.863 28.826 29.700 -0.020 0.000 0.740 142 E HN 0.474 nan 8.360 nan 0.000 0.454 143 P HA -0.133 nan 4.420 nan 0.000 0.228 143 P C 0.109 177.121 177.300 -0.480 0.000 1.151 143 P CA 1.248 64.081 63.100 -0.444 0.000 0.770 143 P CB 0.006 31.246 31.700 -0.766 0.000 0.786 144 Y N -2.525 117.823 120.300 0.080 0.000 2.500 144 Y HA 0.266 4.816 4.550 -0.000 0.000 0.246 144 Y C 1.906 177.849 175.900 0.071 0.000 1.146 144 Y CA -0.315 57.851 58.100 0.110 0.000 1.230 144 Y CB -0.726 37.868 38.460 0.224 0.000 1.214 144 Y HN -0.211 nan 8.280 nan 0.000 0.526 145 L N 0.042 121.350 121.223 0.141 0.000 2.127 145 L HA -0.221 4.118 4.340 -0.000 0.000 0.211 145 L C 1.352 178.261 176.870 0.065 0.000 1.089 145 L CA 1.441 56.336 54.840 0.092 0.000 0.757 145 L CB -0.110 41.976 42.059 0.046 0.000 0.899 145 L HN 0.230 nan 8.230 nan 0.000 0.434 146 D N -0.790 119.643 120.400 0.055 0.000 2.305 146 D HA -0.088 4.552 4.640 -0.000 0.000 0.206 146 D C 2.080 178.407 176.300 0.044 0.000 0.974 146 D CA 0.686 54.708 54.000 0.035 0.000 0.871 146 D CB 0.167 40.979 40.800 0.020 0.000 0.947 146 D HN 0.458 nan 8.370 nan 0.000 0.516 147 Q N 0.293 120.140 119.800 0.079 0.000 2.398 147 Q HA 0.133 4.473 4.340 -0.000 0.000 0.204 147 Q C 1.117 177.145 176.000 0.047 0.000 0.932 147 Q CA 0.275 56.120 55.803 0.071 0.000 0.916 147 Q CB 0.662 29.473 28.738 0.121 0.000 1.024 147 Q HN 0.404 nan 8.270 nan 0.000 0.504 148 I N -2.893 117.713 120.570 0.060 0.000 2.707 148 I HA 0.321 4.491 4.170 -0.000 0.000 0.309 148 I C -0.164 175.953 176.117 0.000 0.000 1.001 148 I CA -0.813 60.504 61.300 0.028 0.000 1.129 148 I CB 1.580 39.615 38.000 0.058 0.000 1.308 148 I HN -0.214 nan 8.210 nan 0.000 0.466 149 D N 2.687 123.073 120.400 -0.025 0.000 2.422 149 D HA 0.189 4.828 4.640 -0.000 0.000 0.218 149 D C 0.166 176.413 176.300 -0.087 0.000 1.047 149 D CA 0.879 54.847 54.000 -0.053 0.000 0.885 149 D CB 1.378 42.145 40.800 -0.055 0.000 1.035 149 D HN 0.307 nan 8.370 nan 0.000 0.502 150 V N 1.797 121.665 119.914 -0.077 0.000 2.638 150 V HA 0.349 4.469 4.120 -0.000 0.000 0.306 150 V C -0.755 175.295 176.094 -0.073 0.000 1.052 150 V CA -0.754 61.479 62.300 -0.111 0.000 0.885 150 V CB 2.422 34.169 31.823 -0.127 0.000 0.999 150 V HN -0.140 nan 8.190 nan 0.000 0.424 151 I N 3.993 124.512 120.570 -0.086 0.000 2.355 151 I HA 0.464 4.634 4.170 -0.000 0.000 0.288 151 I C -0.076 175.986 176.117 -0.091 0.000 0.999 151 I CA 0.025 61.286 61.300 -0.066 0.000 1.163 151 I CB 1.605 39.574 38.000 -0.053 0.000 1.316 151 I HN 0.641 nan 8.210 nan 0.000 0.454 152 Q N 6.732 126.476 119.800 -0.092 0.000 2.333 152 Q HA 0.627 4.967 4.340 -0.000 0.000 0.265 152 Q C -1.631 174.302 176.000 -0.112 0.000 0.989 152 Q CA -0.653 55.082 55.803 -0.113 0.000 0.842 152 Q CB 1.337 29.988 28.738 -0.145 0.000 1.262 152 Q HN 0.622 nan 8.270 nan 0.000 0.451 153 L N 5.116 126.269 121.223 -0.117 0.000 2.272 153 L HA 0.403 4.742 4.340 -0.000 0.000 0.289 153 L C -0.298 176.514 176.870 -0.097 0.000 1.032 153 L CA -0.620 54.154 54.840 -0.109 0.000 0.810 153 L CB 1.042 43.024 42.059 -0.128 0.000 1.205 153 L HN 0.568 nan 8.230 nan 0.000 0.422 154 L N 2.551 123.741 121.223 -0.055 0.000 2.426 154 L HA 0.101 4.441 4.340 -0.000 0.000 0.271 154 L C 1.526 178.390 176.870 -0.010 0.000 1.169 154 L CA 0.009 54.847 54.840 -0.004 0.000 0.836 154 L CB 1.406 43.496 42.059 0.051 0.000 1.112 154 L HN 0.742 nan 8.230 nan 0.000 0.465 155 T N -0.013 114.571 114.554 0.051 0.000 3.100 155 T HA 0.256 4.606 4.350 -0.000 0.000 0.253 155 T C 0.011 174.805 174.700 0.155 0.000 1.118 155 T CA -0.072 62.097 62.100 0.115 0.000 1.058 155 T CB -0.187 68.800 68.868 0.199 0.000 0.953 155 T HN 0.359 nan 8.240 nan 0.000 0.515 156 L N -2.939 118.365 121.223 0.135 0.000 2.479 156 L HA 0.835 5.175 4.340 -0.000 0.000 0.255 156 L C -1.839 175.131 176.870 0.167 0.000 1.026 156 L CA -1.194 53.781 54.840 0.225 0.000 0.842 156 L CB 1.512 43.698 42.059 0.211 0.000 1.444 156 L HN -0.273 nan 8.230 nan 0.000 0.409 157 D N 1.363 121.913 120.400 0.250 0.000 2.392 157 D HA 0.435 5.074 4.640 -0.000 0.000 0.228 157 D C -1.990 174.410 176.300 0.167 0.000 1.074 157 D CA -1.954 52.162 54.000 0.194 0.000 0.838 157 D CB 2.234 43.165 40.800 0.218 0.000 1.067 157 D HN 0.478 nan 8.370 nan 0.000 0.511 158 P HA -0.040 nan 4.420 nan 0.000 0.231 158 P C 0.749 178.082 177.300 0.054 0.000 1.158 158 P CA 0.499 63.675 63.100 0.127 0.000 0.763 158 P CB 0.308 32.113 31.700 0.176 0.000 0.805 159 R N -0.242 120.259 120.500 0.001 0.000 2.310 159 R HA 0.074 4.414 4.340 -0.000 0.000 0.202 159 R C 0.607 176.900 176.300 -0.011 0.000 0.933 159 R CA 0.231 56.288 56.100 -0.072 0.000 1.054 159 R CB -0.312 29.875 30.300 -0.187 0.000 0.985 159 R HN 0.423 nan 8.270 nan 0.000 0.489 160 N N -2.774 115.950 118.700 0.040 0.000 3.316 160 N HA 0.175 4.915 4.740 -0.000 0.000 0.300 160 N C 0.099 175.635 175.510 0.043 0.000 1.567 160 N CA -0.723 52.350 53.050 0.038 0.000 0.821 160 N CB 0.421 38.938 38.487 0.049 0.000 1.748 160 N HN -0.145 nan 8.380 nan 0.000 0.603 161 G N -1.389 107.418 108.800 0.013 0.000 3.453 161 G HA2 0.175 4.134 3.960 -0.000 0.000 0.263 161 G HA3 0.175 4.134 3.960 -0.000 0.000 0.263 161 G C -0.537 174.334 174.900 -0.048 0.000 1.060 161 G CA -0.181 44.917 45.100 -0.003 0.000 0.793 161 G HN 0.554 nan 8.290 nan 0.000 0.532 162 T N 0.987 115.483 114.554 -0.096 0.000 2.901 162 T HA 0.199 4.548 4.350 -0.000 0.000 0.301 162 T C 0.225 174.708 174.700 -0.362 0.000 1.012 162 T CA 0.145 62.058 62.100 -0.313 0.000 1.135 162 T CB 1.648 70.165 68.868 -0.584 0.000 0.936 162 T HN 0.192 nan 8.240 nan 0.000 0.539 163 K N 3.512 123.719 120.400 -0.321 0.000 2.263 163 K HA 0.197 4.517 4.320 -0.000 0.000 0.282 163 K C -1.232 175.229 176.600 -0.231 0.000 1.089 163 K CA -0.472 55.708 56.287 -0.178 0.000 0.907 163 K CB 0.189 32.635 32.500 -0.090 0.000 1.148 163 K HN 0.545 nan 8.250 nan 0.000 0.470 164 Y N 4.604 124.926 120.300 0.038 0.000 2.327 164 Y HA 0.244 4.794 4.550 -0.000 0.000 0.336 164 Y C -1.855 174.069 175.900 0.041 0.000 1.035 164 Y CA -2.406 55.720 58.100 0.043 0.000 1.165 164 Y CB 0.720 39.215 38.460 0.058 0.000 1.181 164 Y HN 0.575 nan 8.280 nan 0.000 0.494 165 P HA 0.014 nan 4.420 nan 0.000 0.266 165 P C 0.425 177.794 177.300 0.115 0.000 1.195 165 P CA 0.428 63.579 63.100 0.085 0.000 0.768 165 P CB 0.926 32.660 31.700 0.056 0.000 0.838 166 S N 1.696 117.415 115.700 0.031 0.000 2.399 166 S HA -0.168 4.302 4.470 -0.000 0.000 0.231 166 S C 1.486 176.218 174.600 0.221 0.000 1.022 166 S CA 1.339 59.589 58.200 0.083 0.000 0.983 166 S CB -0.462 62.569 63.200 -0.281 0.000 0.803 166 S HN 0.559 nan 8.310 nan 0.000 0.480 167 E N 1.471 121.722 120.200 0.084 0.000 2.118 167 E HA -0.070 4.279 4.350 -0.000 0.000 0.195 167 E C 1.864 178.591 176.600 0.212 0.000 0.992 167 E CA 0.720 57.245 56.400 0.208 0.000 0.804 167 E CB -0.375 29.389 29.700 0.105 0.000 0.741 167 E HN 0.436 nan 8.360 nan 0.000 0.458 168 L N 0.191 121.512 121.223 0.165 0.000 2.141 168 L HA -0.148 4.191 4.340 -0.000 0.000 0.209 168 L C 1.870 178.814 176.870 0.123 0.000 1.094 168 L CA 0.395 55.312 54.840 0.128 0.000 0.763 168 L CB -0.299 41.833 42.059 0.123 0.000 0.908 168 L HN 0.216 nan 8.230 nan 0.000 0.437 169 I N -0.662 120.023 120.570 0.191 0.000 2.252 169 I HA -0.241 3.928 4.170 -0.000 0.000 0.245 169 I C 2.435 178.621 176.117 0.115 0.000 1.102 169 I CA 1.221 62.603 61.300 0.137 0.000 1.385 169 I CB -1.019 37.089 38.000 0.180 0.000 1.064 169 I HN 0.246 nan 8.210 nan 0.000 0.414 170 L N 1.350 122.733 121.223 0.266 0.000 2.093 170 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 170 L C 1.973 178.857 176.870 0.022 0.000 1.085 170 L CA 1.847 56.786 54.840 0.165 0.000 0.755 170 L CB -0.937 41.275 42.059 0.254 0.000 0.904 170 L HN 0.145 nan 8.230 nan 0.000 0.435 171 D N -0.423 120.006 120.400 0.049 0.000 2.149 171 D HA -0.191 4.449 4.640 -0.000 0.000 0.198 171 D C 2.311 178.586 176.300 -0.043 0.000 0.990 171 D CA 1.216 55.210 54.000 -0.009 0.000 0.839 171 D CB -0.055 40.761 40.800 0.027 0.000 0.948 171 D HN 0.365 nan 8.370 nan 0.000 0.460 172 R N 0.129 120.615 120.500 -0.025 0.000 2.115 172 R HA -0.015 4.325 4.340 -0.000 0.000 0.226 172 R C 2.394 178.654 176.300 -0.067 0.000 1.100 172 R CA 0.348 56.423 56.100 -0.042 0.000 0.980 172 R CB -0.221 30.055 30.300 -0.040 0.000 0.875 172 R HN 0.062 nan 8.270 nan 0.000 0.445 173 V N 1.524 121.388 119.914 -0.084 0.000 2.287 173 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 173 V C 2.205 178.224 176.094 -0.124 0.000 1.053 173 V CA 1.841 64.082 62.300 -0.098 0.000 1.027 173 V CB -0.400 31.366 31.823 -0.094 0.000 0.646 173 V HN 0.278 nan 8.190 nan 0.000 0.447 174 I N -0.479 119.965 120.570 -0.209 0.000 2.226 174 I HA -0.250 3.920 4.170 -0.000 0.000 0.245 174 I C 2.711 178.762 176.117 -0.111 0.000 1.100 174 I CA 1.300 62.444 61.300 -0.259 0.000 1.374 174 I CB -0.532 37.251 38.000 -0.362 0.000 1.057 174 I HN 0.315 nan 8.210 nan 0.000 0.413 175 Q N 0.334 120.086 119.800 -0.080 0.000 2.181 175 Q HA -0.138 4.202 4.340 -0.000 0.000 0.205 175 Q C 2.500 178.480 176.000 -0.033 0.000 0.980 175 Q CA 1.356 57.133 55.803 -0.044 0.000 0.862 175 Q CB -0.442 28.277 28.738 -0.032 0.000 0.905 175 Q HN 0.438 nan 8.270 nan 0.000 0.429 176 V N 0.722 120.612 119.914 -0.040 0.000 2.323 176 V HA -0.201 3.919 4.120 -0.000 0.000 0.244 176 V C 2.244 178.325 176.094 -0.020 0.000 1.041 176 V CA 1.640 63.923 62.300 -0.029 0.000 1.025 176 V CB -0.455 31.345 31.823 -0.038 0.000 0.656 176 V HN 0.336 nan 8.190 nan 0.000 0.451 177 E N 0.248 120.435 120.200 -0.022 0.000 2.070 177 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 177 E C 2.494 179.098 176.600 0.006 0.000 1.004 177 E CA 1.919 58.320 56.400 0.001 0.000 0.805 177 E CB -0.015 29.701 29.700 0.028 0.000 0.744 177 E HN 0.393 nan 8.360 nan 0.000 0.451 178 K N -0.090 120.310 120.400 -0.000 0.000 2.097 178 K HA -0.113 4.206 4.320 -0.000 0.000 0.206 178 K C 2.139 178.740 176.600 0.002 0.000 1.049 178 K CA 1.489 57.779 56.287 0.005 0.000 0.933 178 K CB -0.341 32.160 32.500 0.000 0.000 0.717 178 K HN 0.245 nan 8.250 nan 0.000 0.442 179 R N -0.076 120.423 120.500 -0.002 0.000 2.090 179 R HA 0.136 4.475 4.340 -0.000 0.000 0.228 179 R C 2.495 178.795 176.300 -0.000 0.000 1.110 179 R CA 1.263 57.363 56.100 -0.001 0.000 0.973 179 R CB -0.365 29.934 30.300 -0.001 0.000 0.869 179 R HN 0.213 nan 8.270 nan 0.000 0.440 180 L N -0.194 121.029 121.223 -0.001 0.000 2.093 180 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 180 L C 1.646 178.515 176.870 -0.001 0.000 1.085 180 L CA 1.054 55.893 54.840 -0.002 0.000 0.755 180 L CB -0.822 41.233 42.059 -0.006 0.000 0.904 180 L HN 0.483 nan 8.230 nan 0.000 0.435 181 G N 1.126 109.927 108.800 0.001 0.000 2.583 181 G HA2 -0.445 3.515 3.960 -0.000 0.000 0.292 181 G HA3 -0.445 3.515 3.960 -0.000 0.000 0.292 181 G C 0.665 175.565 174.900 -0.000 0.000 1.203 181 G CA 0.437 45.538 45.100 0.002 0.000 0.987 181 G HN 0.494 nan 8.290 nan 0.000 0.554 182 N N 1.468 120.167 118.700 -0.002 0.000 2.550 182 N HA -0.048 4.692 4.740 -0.000 0.000 0.186 182 N C 1.867 177.372 175.510 -0.007 0.000 1.110 182 N CA 1.268 54.315 53.050 -0.004 0.000 0.912 182 N CB -0.198 38.287 38.487 -0.004 0.000 0.968 182 N HN 0.726 nan 8.380 nan 0.000 0.448 183 R N 0.261 120.757 120.500 -0.007 0.000 2.276 183 R HA 0.058 4.398 4.340 -0.000 0.000 0.203 183 R C 2.000 178.290 176.300 -0.018 0.000 1.017 183 R CA 0.267 56.361 56.100 -0.011 0.000 1.010 183 R CB -0.106 30.190 30.300 -0.007 0.000 0.900 183 R HN 0.159 nan 8.270 nan 0.000 0.469 184 R N 1.178 121.668 120.500 -0.017 0.000 2.117 184 R HA -0.135 4.205 4.340 -0.000 0.000 0.243 184 R C 1.897 178.176 176.300 -0.036 0.000 1.143 184 R CA 1.486 57.571 56.100 -0.024 0.000 0.968 184 R CB -0.935 29.356 30.300 -0.015 0.000 0.863 184 R HN 0.136 nan 8.270 nan 0.000 0.444 185 V N 0.864 120.760 119.914 -0.030 0.000 2.720 185 V HA -0.177 3.943 4.120 -0.000 0.000 0.256 185 V C 1.123 177.190 176.094 -0.045 0.000 1.082 185 V CA 2.247 64.525 62.300 -0.035 0.000 1.101 185 V CB -0.336 31.473 31.823 -0.025 0.000 0.693 185 V HN 0.533 nan 8.190 nan 0.000 0.479 186 E N -0.343 119.833 120.200 -0.042 0.000 2.481 186 E HA 0.051 4.400 4.350 -0.000 0.000 0.195 186 E C 0.204 176.763 176.600 -0.068 0.000 1.047 186 E CA 0.191 56.564 56.400 -0.045 0.000 0.867 186 E CB 0.235 29.917 29.700 -0.029 0.000 0.858 186 E HN 0.489 nan 8.360 nan 0.000 0.513 187 K N 0.714 121.065 120.400 -0.082 0.000 2.340 187 K HA 0.452 4.772 4.320 -0.000 0.000 0.244 187 K C -0.410 176.092 176.600 -0.163 0.000 0.973 187 K CA -0.670 55.552 56.287 -0.109 0.000 0.828 187 K CB 1.973 34.425 32.500 -0.081 0.000 1.226 187 K HN -0.068 nan 8.250 nan 0.000 0.437 188 L N 2.322 123.409 121.223 -0.226 0.000 2.295 188 L HA 0.522 4.862 4.340 -0.000 0.000 0.285 188 L C -0.026 176.709 176.870 -0.225 0.000 1.035 188 L CA -0.792 53.859 54.840 -0.314 0.000 0.806 188 L CB 0.756 42.478 42.059 -0.561 0.000 1.214 188 L HN 0.388 nan 8.230 nan 0.000 0.426 189 I N 3.699 124.156 120.570 -0.188 0.000 2.354 189 I HA 0.299 4.469 4.170 -0.000 0.000 0.286 189 I C -0.631 175.403 176.117 -0.138 0.000 1.007 189 I CA -0.436 60.782 61.300 -0.138 0.000 1.167 189 I CB 1.230 39.171 38.000 -0.097 0.000 1.320 189 I HN 0.580 nan 8.210 nan 0.000 0.458 190 N N 7.281 125.903 118.700 -0.129 0.000 2.335 190 N HA 0.642 5.382 4.740 -0.000 0.000 0.304 190 N C -0.808 174.636 175.510 -0.110 0.000 1.135 190 N CA -0.515 52.488 53.050 -0.079 0.000 0.817 190 N CB 2.622 41.099 38.487 -0.017 0.000 1.294 190 N HN 0.391 nan 8.380 nan 0.000 0.497 191 I N 0.429 120.928 120.570 -0.117 0.000 2.465 191 I HA 0.316 4.485 4.170 -0.000 0.000 0.291 191 I C -0.678 175.369 176.117 -0.116 0.000 1.014 191 I CA -0.683 60.498 61.300 -0.198 0.000 1.093 191 I CB 1.894 39.621 38.000 -0.455 0.000 1.267 191 I HN 0.282 nan 8.210 nan 0.000 0.431 192 D N 4.121 124.464 120.400 -0.095 0.000 2.738 192 D HA 0.719 5.359 4.640 -0.000 0.000 0.237 192 D C -0.538 175.771 176.300 0.017 0.000 1.123 192 D CA -0.086 53.877 54.000 -0.062 0.000 0.856 192 D CB 2.512 43.271 40.800 -0.069 0.000 1.552 192 D HN 0.828 nan 8.370 nan 0.000 0.480 193 G N 1.781 110.606 108.800 0.042 0.000 3.160 193 G HA2 0.384 4.344 3.960 -0.000 0.000 0.573 193 G HA3 0.384 4.344 3.960 -0.000 0.000 0.573 193 G C -0.098 174.864 174.900 0.104 0.000 1.286 193 G CA -0.202 44.952 45.100 0.090 0.000 1.151 193 G HN 0.803 nan 8.290 nan 0.000 0.555 197 L N 1.248 122.526 121.223 0.093 0.000 2.046 197 L HA 0.093 4.433 4.340 -0.000 0.000 0.208 197 L C 2.827 179.754 176.870 0.095 0.000 1.077 197 L CA 2.838 57.753 54.840 0.125 0.000 0.747 197 L CB -0.894 41.224 42.059 0.098 0.000 0.896 197 L HN 0.917 nan 8.230 nan 0.000 0.432 198 E N -0.551 119.681 120.200 0.054 0.000 2.058 198 E HA -0.246 4.103 4.350 -0.000 0.000 0.194 198 E C 2.255 178.861 176.600 0.010 0.000 0.997 198 E CA 1.576 57.990 56.400 0.023 0.000 0.801 198 E CB -0.810 28.889 29.700 -0.003 0.000 0.746 198 E HN 0.515 nan 8.360 nan 0.000 0.450 199 L N 0.606 121.828 121.223 -0.001 0.000 2.046 199 L HA 0.122 4.462 4.340 -0.000 0.000 0.208 199 L C 2.581 179.429 176.870 -0.035 0.000 1.077 199 L CA 2.372 57.157 54.840 -0.091 0.000 0.747 199 L CB -1.274 40.786 42.059 0.002 0.000 0.896 199 L HN 0.355 nan 8.230 nan 0.000 0.432 200 A N -0.682 122.234 122.820 0.160 0.000 1.883 200 A HA -0.277 4.043 4.320 -0.000 0.000 0.217 200 A C 2.356 180.049 177.584 0.181 0.000 1.186 200 A CA 2.150 54.360 52.037 0.288 0.000 0.624 200 A CB -0.532 18.707 19.000 0.398 0.000 0.822 200 A HN 0.490 nan 8.150 nan 0.000 0.444 201 K N -1.907 118.555 120.400 0.103 0.000 2.057 201 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 201 K C 2.006 178.628 176.600 0.036 0.000 1.049 201 K CA 1.669 57.986 56.287 0.049 0.000 0.931 201 K CB -0.402 32.118 32.500 0.034 0.000 0.714 201 K HN 0.619 nan 8.250 nan 0.000 0.440 202 Y N 0.756 120.988 120.300 -0.114 0.000 2.128 202 Y HA -0.258 4.292 4.550 -0.000 0.000 0.284 202 Y C 1.785 177.622 175.900 -0.105 0.000 1.154 202 Y CA 1.575 59.568 58.100 -0.180 0.000 1.149 202 Y CB -0.325 37.926 38.460 -0.348 0.000 0.976 202 Y HN -0.080 nan 8.280 nan 0.000 0.505 203 F N 0.393 120.316 119.950 -0.046 0.000 2.293 203 F HA -0.075 4.452 4.527 -0.000 0.000 0.300 203 F C 2.050 177.785 175.800 -0.108 0.000 1.086 203 F CA 1.143 59.066 58.000 -0.128 0.000 1.375 203 F CB -0.461 38.568 39.000 0.048 0.000 1.045 203 F HN -0.023 nan 8.300 nan 0.000 0.516 204 K N 0.043 120.509 120.400 0.109 0.000 2.426 204 K HA 0.051 4.371 4.320 -0.000 0.000 0.193 204 K C 1.697 178.287 176.600 -0.017 0.000 1.028 204 K CA 0.634 56.955 56.287 0.057 0.000 1.047 204 K CB -1.010 31.517 32.500 0.045 0.000 0.821 204 K HN 0.357 nan 8.250 nan 0.000 0.513 205 Q N 1.658 121.417 119.800 -0.069 0.000 2.362 205 Q HA 0.249 4.589 4.340 -0.000 0.000 0.210 205 Q C 0.842 176.795 176.000 -0.079 0.000 0.924 205 Q CA 0.688 56.443 55.803 -0.081 0.000 0.982 205 Q CB -1.641 27.038 28.738 -0.099 0.000 1.028 205 Q HN 0.443 nan 8.270 nan 0.000 0.482 206 G N -1.634 107.135 108.800 -0.053 0.000 2.682 206 G HA2 0.126 4.086 3.960 -0.000 0.000 0.256 206 G HA3 0.126 4.086 3.960 -0.000 0.000 0.256 206 G C 1.256 176.125 174.900 -0.051 0.000 1.333 206 G CA 1.702 46.776 45.100 -0.045 0.000 0.904 206 G HN 2.162 nan 8.290 nan 0.000 0.569 207 T N -3.080 111.414 114.554 -0.099 0.000 13.332 207 T HA -0.305 4.044 4.350 -0.000 0.000 0.417 207 T C 0.874 175.371 174.700 -0.339 0.000 1.456 207 T CA 2.447 64.407 62.100 -0.233 0.000 2.379 207 T CB -1.766 66.954 68.868 -0.247 0.000 2.783 207 T HN 2.017 nan 8.240 nan 0.000 0.576 208 H N 2.826 121.881 119.070 -0.025 0.000 2.685 208 H HA 0.468 5.024 4.556 -0.000 0.000 0.286 208 H C 0.486 175.800 175.328 -0.023 0.000 1.102 208 H CA -0.237 55.798 56.048 -0.022 0.000 1.254 208 H CB 0.895 30.646 29.762 -0.018 0.000 1.397 208 H HN 0.831 nan 8.280 nan 0.000 0.473 209 Q N 3.766 123.596 119.800 0.051 0.000 2.308 209 Q HA 0.037 4.377 4.340 -0.000 0.000 0.313 209 Q C -0.742 175.269 176.000 0.019 0.000 1.075 209 Q CA 0.445 56.261 55.803 0.022 0.000 0.995 209 Q CB 0.253 28.990 28.738 -0.001 0.000 1.107 209 Q HN 0.572 nan 8.270 nan 0.000 0.380 210 I N 4.471 125.052 120.570 0.018 0.000 2.509 210 I HA 0.137 4.307 4.170 -0.000 0.000 0.293 210 I C 0.302 176.429 176.117 0.018 0.000 1.020 210 I CA -0.708 60.592 61.300 0.001 0.000 1.088 210 I CB 1.780 39.790 38.000 0.016 0.000 1.267 210 I HN 0.748 nan 8.210 nan 0.000 0.430 211 D N 4.531 124.914 120.400 -0.029 0.000 2.255 211 D HA 0.013 4.653 4.640 -0.000 0.000 0.224 211 D C -0.348 176.056 176.300 0.173 0.000 0.997 211 D CA 1.333 55.309 54.000 -0.041 0.000 0.906 211 D CB 0.238 40.872 40.800 -0.276 0.000 1.047 211 D HN 0.255 nan 8.370 nan 0.000 0.458 212 W N 1.359 122.649 121.300 -0.017 0.000 2.573 212 W HA 0.494 5.154 4.660 -0.000 0.000 0.326 212 W C -0.183 176.320 176.519 -0.026 0.000 1.049 212 W CA -0.950 56.388 57.345 -0.012 0.000 1.220 212 W CB 0.375 29.810 29.460 -0.042 0.000 1.373 212 W HN -0.161 nan 8.180 nan 0.000 0.507 213 L N 3.184 124.541 121.223 0.224 0.000 2.312 213 L HA 0.440 4.780 4.340 -0.000 0.000 0.281 213 L C 0.104 176.948 176.870 -0.043 0.000 1.070 213 L CA -1.061 53.835 54.840 0.092 0.000 0.805 213 L CB 0.902 43.051 42.059 0.151 0.000 1.174 213 L HN -0.065 nan 8.230 nan 0.000 0.434 214 V N 2.172 122.024 119.914 -0.103 0.000 2.432 214 V HA 0.208 4.327 4.120 -0.000 0.000 0.275 214 V C 0.526 176.488 176.094 -0.220 0.000 1.043 214 V CA -0.440 61.709 62.300 -0.252 0.000 0.925 214 V CB 1.405 32.943 31.823 -0.475 0.000 0.985 214 V HN 0.933 nan 8.190 nan 0.000 0.466 215 S N 4.062 119.614 115.700 -0.248 0.000 2.632 215 S HA 0.839 5.309 4.470 -0.000 0.000 0.271 215 S C 0.296 174.835 174.600 -0.102 0.000 1.260 215 S CA 0.145 58.229 58.200 -0.194 0.000 1.010 215 S CB 1.899 64.937 63.200 -0.271 0.000 0.965 215 S HN 0.984 nan 8.310 nan 0.000 0.534 216 G N 0.445 109.225 108.800 -0.033 0.000 3.310 216 G HA2 0.403 4.362 3.960 -0.000 0.000 0.174 216 G HA3 0.403 4.362 3.960 -0.000 0.000 0.174 216 G C 0.892 175.856 174.900 0.106 0.000 1.097 216 G CA 0.045 45.171 45.100 0.043 0.000 0.795 216 G HN 1.107 nan 8.290 nan 0.000 0.670 217 S N 0.127 115.889 115.700 0.102 0.000 2.402 217 S HA 0.053 4.523 4.470 -0.000 0.000 0.229 217 S C 2.480 177.145 174.600 0.108 0.000 1.021 217 S CA 1.790 60.067 58.200 0.130 0.000 0.974 217 S CB -0.502 62.752 63.200 0.089 0.000 0.800 217 S HN 1.088 nan 8.310 nan 0.000 0.484 218 A N 1.975 124.826 122.820 0.051 0.000 1.908 218 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 218 A C 2.197 179.758 177.584 -0.039 0.000 1.181 218 A CA 1.600 53.647 52.037 0.016 0.000 0.627 218 A CB -0.951 18.055 19.000 0.010 0.000 0.818 218 A HN 0.530 nan 8.150 nan 0.000 0.445 219 L N -1.950 119.203 121.223 -0.116 0.000 2.187 219 L HA -0.049 4.291 4.340 -0.000 0.000 0.213 219 L C 1.268 177.827 176.870 -0.517 0.000 1.100 219 L CA 1.733 56.366 54.840 -0.346 0.000 0.765 219 L CB -0.391 41.364 42.059 -0.507 0.000 0.904 219 L HN 0.363 nan 8.230 nan 0.000 0.437 220 F N -2.029 117.916 119.950 -0.009 0.000 2.639 220 F HA 0.318 4.845 4.527 -0.000 0.000 0.302 220 F C 1.196 177.005 175.800 0.015 0.000 1.097 220 F CA -0.230 57.775 58.000 0.008 0.000 1.294 220 F CB -0.105 38.907 39.000 0.020 0.000 1.027 220 F HN -0.110 nan 8.300 nan 0.000 0.550 221 S N 1.175 116.933 115.700 0.097 0.000 2.409 221 S HA 0.573 5.043 4.470 -0.000 0.000 0.308 221 S C 0.363 174.988 174.600 0.041 0.000 1.080 221 S CA 0.437 58.680 58.200 0.070 0.000 1.081 221 S CB -0.604 62.627 63.200 0.051 0.000 1.009 221 S HN 0.732 nan 8.310 nan 0.000 0.502 222 G N 3.940 112.772 108.800 0.052 0.000 2.710 222 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.668 222 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.668 222 G C -1.056 173.870 174.900 0.042 0.000 1.320 222 G CA -0.922 44.201 45.100 0.038 0.000 0.860 222 G HN 0.618 nan 8.290 nan 0.000 0.538 223 E N 0.072 120.292 120.200 0.033 0.000 2.376 223 E HA 0.154 4.504 4.350 -0.000 0.000 0.266 223 E C 1.606 178.200 176.600 -0.009 0.000 1.009 223 E CA -0.322 56.100 56.400 0.036 0.000 0.902 223 E CB 1.296 31.016 29.700 0.033 0.000 0.972 223 E HN 0.679 nan 8.360 nan 0.000 0.439 224 L N 5.471 126.687 121.223 -0.011 0.000 2.021 224 L HA -0.277 4.063 4.340 -0.000 0.000 0.215 224 L C 1.832 178.655 176.870 -0.079 0.000 1.074 224 L CA 2.076 56.835 54.840 -0.135 0.000 0.760 224 L CB -0.279 41.750 42.059 -0.050 0.000 0.889 224 L HN 0.457 nan 8.230 nan 0.000 0.433 225 K N -1.444 118.949 120.400 -0.012 0.000 2.063 225 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 225 K C 1.915 178.516 176.600 0.003 0.000 1.048 225 K CA 1.984 58.273 56.287 0.004 0.000 0.928 225 K CB -0.379 32.134 32.500 0.022 0.000 0.713 225 K HN 0.449 nan 8.250 nan 0.000 0.442 226 T N 1.277 115.832 114.554 0.000 0.000 2.737 226 T HA -0.073 4.276 4.350 -0.000 0.000 0.265 226 T C 1.520 176.223 174.700 0.004 0.000 1.038 226 T CA 1.218 63.322 62.100 0.006 0.000 1.144 226 T CB -0.195 68.677 68.868 0.008 0.000 0.866 226 T HN 0.207 nan 8.240 nan 0.000 0.434 227 N N 1.262 119.948 118.700 -0.024 0.000 2.244 227 N HA 0.069 4.809 4.740 -0.000 0.000 0.183 227 N C 1.857 177.377 175.510 0.018 0.000 1.016 227 N CA 0.620 53.656 53.050 -0.024 0.000 0.866 227 N CB -0.400 38.031 38.487 -0.094 0.000 0.980 227 N HN 0.347 nan 8.380 nan 0.000 0.430 228 L N 1.048 122.269 121.223 -0.003 0.000 2.093 228 L HA -0.094 4.245 4.340 -0.000 0.000 0.208 228 L C 2.260 179.208 176.870 0.130 0.000 1.085 228 L CA 1.049 55.931 54.840 0.069 0.000 0.755 228 L CB -0.212 41.862 42.059 0.024 0.000 0.904 228 L HN 0.089 nan 8.230 nan 0.000 0.435 229 K N -0.391 120.051 120.400 0.070 0.000 2.057 229 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 229 K C 2.039 178.673 176.600 0.057 0.000 1.049 229 K CA 1.248 57.568 56.287 0.054 0.000 0.931 229 K CB -0.172 32.347 32.500 0.032 0.000 0.714 229 K HN 0.094 nan 8.250 nan 0.000 0.440 230 V N 1.024 120.979 119.914 0.069 0.000 2.295 230 V HA -0.257 3.863 4.120 -0.000 0.000 0.246 230 V C 1.992 178.147 176.094 0.100 0.000 1.049 230 V CA 1.664 64.005 62.300 0.068 0.000 1.024 230 V CB -0.584 31.278 31.823 0.065 0.000 0.648 230 V HN 0.577 nan 8.190 nan 0.000 0.447 231 W N 1.513 122.795 121.300 -0.030 0.000 2.355 231 W HA -0.204 4.456 4.660 -0.000 0.000 0.309 231 W C 2.236 178.744 176.519 -0.018 0.000 1.206 231 W CA 1.896 59.225 57.345 -0.026 0.000 1.284 231 W CB -0.244 29.191 29.460 -0.042 0.000 1.145 231 W HN 0.222 nan 8.180 nan 0.000 0.502 232 K N 0.478 120.839 120.400 -0.065 0.000 2.148 232 K HA -0.153 4.167 4.320 -0.000 0.000 0.204 232 K C 2.355 178.840 176.600 -0.192 0.000 1.050 232 K CA 2.024 58.195 56.287 -0.194 0.000 0.942 232 K CB -0.341 32.158 32.500 -0.003 0.000 0.724 232 K HN 0.154 nan 8.250 nan 0.000 0.446 233 S N 0.325 115.958 115.700 -0.112 0.000 2.446 233 S HA -0.083 4.387 4.470 -0.000 0.000 0.225 233 S C 2.083 176.611 174.600 -0.119 0.000 1.016 233 S CA 1.067 59.214 58.200 -0.090 0.000 0.943 233 S CB -0.050 63.125 63.200 -0.042 0.000 0.786 233 S HN 0.277 nan 8.310 nan 0.000 0.508 234 S N 0.504 116.112 115.700 -0.153 0.000 2.406 234 S HA 0.290 4.759 4.470 -0.000 0.000 0.224 234 S C 0.612 175.074 174.600 -0.230 0.000 1.030 234 S CA -0.127 57.983 58.200 -0.149 0.000 0.958 234 S CB -0.501 62.641 63.200 -0.097 0.000 0.811 234 S HN 0.392 nan 8.310 nan 0.000 0.489 235 I N 0.000 120.320 120.570 -0.416 0.000 2.984 235 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 235 I CA 0.000 61.005 61.300 -0.493 0.000 1.566 235 I CB 0.000 37.436 38.000 -0.940 0.000 1.214 235 I HN 0.000 nan 8.210 nan 0.000 0.494