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 1nfp_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTKWNYGVFF LNFYHVGQQE PSLTMSNALE TLRIIDEDTS IYDVVAFSEH DATA SEQUENCE HIDKSYNDET KLAPFVSLGK QIHVLATSPE TVVKAAKYGM PLLFKWDDSQ DATA SEQUENCE QKRIELLNHY QAAAAKFNVD IANVRHRLML FVNVNDNPTQ AKAELSIYLE DATA SEQUENCE DYLSYTQAET SIDEIINSNA AGNFDTCLHH VAEMAQGLNN KVDFLFCFES DATA SEQUENCE MKDQENKKSL MINFDKRVIN YRKEHNLN 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 0.000 176.329 176.300 0.048 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.559 32.600 -0.069 0.000 1.302 2 T N 0.604 115.196 114.554 0.062 0.000 2.843 2 T HA 0.434 4.782 4.350 -0.002 0.000 0.302 2 T C -1.797 172.980 174.700 0.127 0.000 1.232 2 T CA -0.743 61.432 62.100 0.124 0.000 1.009 2 T CB 2.401 71.385 68.868 0.192 0.000 1.254 2 T HN 0.696 nan 8.240 nan 0.000 0.504 3 K N 2.362 122.854 120.400 0.153 0.000 2.383 3 K HA 0.203 4.522 4.320 -0.002 0.000 0.286 3 K C -0.872 175.920 176.600 0.319 0.000 1.051 3 K CA -0.420 55.974 56.287 0.177 0.000 0.974 3 K CB 0.322 32.902 32.500 0.134 0.000 0.968 3 K HN 0.372 nan 8.250 nan 0.000 0.475 4 W N 3.260 124.588 121.300 0.047 0.000 2.315 4 W HA 0.281 4.940 4.660 -0.002 0.000 0.316 4 W C 0.141 176.494 176.519 -0.276 0.000 1.211 4 W CA -0.935 56.356 57.345 -0.090 0.000 1.201 4 W CB 0.481 29.945 29.460 0.007 0.000 1.184 4 W HN 0.519 nan 8.180 nan 0.000 0.544 5 N N 2.083 120.678 118.700 -0.176 0.000 2.417 5 N HA 0.395 5.133 4.740 -0.002 0.000 0.300 5 N C -1.273 173.966 175.510 -0.451 0.000 1.102 5 N CA -0.556 52.369 53.050 -0.208 0.000 0.886 5 N CB 1.770 40.220 38.487 -0.062 0.000 1.203 5 N HN 0.207 nan 8.380 nan 0.000 0.496 6 Y N -0.799 119.590 120.300 0.149 0.000 2.570 6 Y HA 0.730 5.278 4.550 -0.002 0.000 0.345 6 Y C 0.873 176.836 175.900 0.106 0.000 1.014 6 Y CA -0.713 57.463 58.100 0.126 0.000 1.063 6 Y CB 2.277 40.892 38.460 0.257 0.000 1.272 6 Y HN 0.600 nan 8.280 nan 0.000 0.477 7 G N -0.140 108.803 108.800 0.238 0.000 2.619 7 G HA2 0.625 4.584 3.960 -0.002 0.000 0.305 7 G HA3 0.625 4.584 3.960 -0.002 0.000 0.305 7 G C -2.181 172.814 174.900 0.158 0.000 1.330 7 G CA -0.744 44.482 45.100 0.209 0.000 0.789 7 G HN 0.469 nan 8.290 nan 0.000 0.487 8 V N 0.013 119.947 119.914 0.033 0.000 2.962 8 V HA 0.817 4.936 4.120 -0.002 0.000 0.313 8 V C -0.986 174.931 176.094 -0.295 0.000 1.099 8 V CA -0.639 61.553 62.300 -0.180 0.000 0.971 8 V CB 1.682 33.361 31.823 -0.240 0.000 1.028 8 V HN 1.018 nan 8.190 nan 0.000 0.430 9 F N 1.484 121.037 119.950 -0.663 0.000 2.603 9 F HA 0.926 5.452 4.527 -0.002 0.000 0.317 9 F C -1.779 173.427 175.800 -0.990 0.000 1.066 9 F CA -1.383 56.210 58.000 -0.679 0.000 0.941 9 F CB 1.641 40.404 39.000 -0.395 0.000 1.291 9 F HN 0.269 nan 8.300 nan 0.000 0.472 10 F N 2.576 122.384 119.950 -0.237 0.000 2.532 10 F HA 0.555 5.081 4.527 -0.003 0.000 0.321 10 F C -0.697 175.208 175.800 0.176 0.000 1.089 10 F CA -1.111 56.785 58.000 -0.172 0.000 0.926 10 F CB 1.968 40.916 39.000 -0.086 0.000 1.168 10 F HN 0.584 nan 8.300 nan 0.000 0.459 11 L N 3.833 125.258 121.223 0.337 0.000 2.315 11 L HA 0.383 4.721 4.340 -0.002 0.000 0.283 11 L C -0.044 177.072 176.870 0.410 0.000 1.089 11 L CA -0.070 54.997 54.840 0.377 0.000 0.833 11 L CB 0.108 42.326 42.059 0.264 0.000 1.170 11 L HN 0.550 nan 8.230 nan 0.000 0.442 12 N N 5.623 124.599 118.700 0.461 0.000 2.868 12 N HA 0.202 4.940 4.740 -0.002 0.000 0.252 12 N C -1.754 173.896 175.510 0.234 0.000 1.130 12 N CA 0.066 53.295 53.050 0.298 0.000 1.026 12 N CB -0.501 38.122 38.487 0.226 0.000 1.335 12 N HN 0.516 nan 8.380 nan 0.000 0.516 13 F N 2.554 122.412 119.950 -0.154 0.000 2.615 13 F HA 0.264 4.789 4.527 -0.003 0.000 0.312 13 F C -0.494 175.101 175.800 -0.341 0.000 1.119 13 F CA -0.822 56.990 58.000 -0.314 0.000 0.979 13 F CB 0.863 39.733 39.000 -0.216 0.000 1.266 13 F HN 0.113 nan 8.300 nan 0.000 0.444 14 Y N 1.714 121.593 120.300 -0.702 0.000 2.395 14 Y HA 0.102 4.651 4.550 -0.003 0.000 0.293 14 Y C 0.845 176.291 175.900 -0.757 0.000 1.123 14 Y CA 0.578 58.255 58.100 -0.705 0.000 1.227 14 Y CB -0.286 37.658 38.460 -0.861 0.000 1.012 14 Y HN 0.302 nan 8.280 nan 0.000 0.552 15 H N 0.432 119.367 119.070 -0.225 0.000 2.691 15 H HA 0.496 5.051 4.556 -0.003 0.000 0.281 15 H C -0.591 174.824 175.328 0.145 0.000 1.121 15 H CA -0.874 55.166 56.048 -0.013 0.000 1.254 15 H CB 0.546 30.280 29.762 -0.046 0.000 1.390 15 H HN -0.062 nan 8.280 nan 0.000 0.491 16 V N -0.989 118.965 119.914 0.067 0.000 2.588 16 V HA 0.674 4.793 4.120 -0.002 0.000 0.304 16 V C 0.916 176.907 176.094 -0.171 0.000 1.042 16 V CA -0.455 61.686 62.300 -0.266 0.000 0.877 16 V CB 1.627 32.941 31.823 -0.848 0.000 0.996 16 V HN 0.808 nan 8.190 nan 0.000 0.425 17 G N 3.751 112.462 108.800 -0.148 0.000 2.421 17 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.300 17 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.300 17 G C 0.562 175.487 174.900 0.041 0.000 0.974 17 G CA 0.719 45.825 45.100 0.009 0.000 1.062 17 G HN 1.636 nan 8.290 nan 0.000 0.514 18 Q N -2.748 117.077 119.800 0.042 0.000 2.461 18 Q HA -0.236 4.102 4.340 -0.002 0.000 0.264 18 Q C 0.549 176.583 176.000 0.056 0.000 1.085 18 Q CA 2.139 57.969 55.803 0.046 0.000 1.006 18 Q CB -2.057 26.701 28.738 0.032 0.000 1.437 18 Q HN 0.965 nan 8.270 nan 0.000 0.514 19 Q N 0.385 120.226 119.800 0.069 0.000 2.230 19 Q HA 0.399 4.737 4.340 -0.002 0.000 0.248 19 Q C -0.171 175.878 176.000 0.082 0.000 0.915 19 Q CA -0.522 55.324 55.803 0.071 0.000 0.900 19 Q CB 0.868 29.654 28.738 0.079 0.000 1.229 19 Q HN 0.087 nan 8.270 nan 0.000 0.439 20 E N 2.330 122.567 120.200 0.062 0.000 2.366 20 E HA 0.016 4.364 4.350 -0.002 0.000 0.266 20 E C -1.804 174.826 176.600 0.049 0.000 1.051 20 E CA -1.400 55.033 56.400 0.057 0.000 0.884 20 E CB 0.280 30.000 29.700 0.032 0.000 1.006 20 E HN 0.335 nan 8.360 nan 0.000 0.417 21 P HA -0.270 nan 4.420 nan 0.000 0.216 21 P C 1.078 178.390 177.300 0.020 0.000 1.154 21 P CA 1.760 64.869 63.100 0.015 0.000 0.865 21 P CB 0.098 31.765 31.700 -0.055 0.000 0.789 22 S N -1.289 114.415 115.700 0.006 0.000 2.447 22 S HA -0.097 4.371 4.470 -0.002 0.000 0.233 22 S C 1.914 176.525 174.600 0.019 0.000 1.006 22 S CA 0.589 58.792 58.200 0.006 0.000 0.957 22 S CB -1.484 61.714 63.200 -0.004 0.000 0.773 22 S HN 0.098 nan 8.310 nan 0.000 0.507 23 L N 1.263 122.503 121.223 0.029 0.000 2.044 23 L HA -0.068 4.270 4.340 -0.002 0.000 0.205 23 L C 2.463 179.366 176.870 0.055 0.000 1.075 23 L CA 1.779 56.642 54.840 0.039 0.000 0.747 23 L CB -1.067 41.018 42.059 0.043 0.000 0.903 23 L HN 0.314 nan 8.230 nan 0.000 0.435 24 T N 0.266 114.861 114.554 0.069 0.000 2.720 24 T HA -0.287 4.061 4.350 -0.002 0.000 0.268 24 T C 1.731 176.474 174.700 0.073 0.000 1.037 24 T CA 2.038 64.197 62.100 0.097 0.000 1.144 24 T CB -0.248 68.680 68.868 0.101 0.000 0.864 24 T HN 0.270 nan 8.240 nan 0.000 0.444 25 M N 1.470 121.097 119.600 0.045 0.000 2.080 25 M HA -0.062 4.416 4.480 -0.002 0.000 0.260 25 M C 2.462 178.761 176.300 -0.002 0.000 1.068 25 M CA 1.739 57.046 55.300 0.013 0.000 1.109 25 M CB -0.861 31.745 32.600 0.010 0.000 1.342 25 M HN 0.159 nan 8.290 nan 0.000 0.405 26 S N -0.013 115.693 115.700 0.011 0.000 2.370 26 S HA -0.170 4.298 4.470 -0.002 0.000 0.226 26 S C 1.818 176.427 174.600 0.015 0.000 1.033 26 S CA 1.854 60.059 58.200 0.008 0.000 1.011 26 S CB -0.510 62.697 63.200 0.013 0.000 0.852 26 S HN 0.651 nan 8.310 nan 0.000 0.457 27 N N 1.837 120.558 118.700 0.035 0.000 2.120 27 N HA 0.016 4.755 4.740 -0.002 0.000 0.188 27 N C 1.911 177.456 175.510 0.059 0.000 1.024 27 N CA 1.411 54.492 53.050 0.052 0.000 0.852 27 N CB -0.969 37.567 38.487 0.082 0.000 1.003 27 N HN 0.525 nan 8.380 nan 0.000 0.424 28 A N 1.140 123.985 122.820 0.041 0.000 1.902 28 A HA -0.043 4.275 4.320 -0.002 0.000 0.217 28 A C 2.317 179.857 177.584 -0.073 0.000 1.181 28 A CA 0.888 52.914 52.037 -0.019 0.000 0.623 28 A CB -0.742 18.116 19.000 -0.238 0.000 0.818 28 A HN 0.234 nan 8.150 nan 0.000 0.443 29 L N -0.756 120.428 121.223 -0.064 0.000 2.191 29 L HA -0.183 4.155 4.340 -0.002 0.000 0.212 29 L C 2.582 179.451 176.870 -0.000 0.000 1.103 29 L CA 1.550 56.365 54.840 -0.041 0.000 0.769 29 L CB -0.397 41.645 42.059 -0.030 0.000 0.908 29 L HN 0.463 nan 8.230 nan 0.000 0.438 30 E N 0.135 120.342 120.200 0.011 0.000 2.107 30 E HA -0.150 4.199 4.350 -0.002 0.000 0.191 30 E C 2.008 178.618 176.600 0.016 0.000 0.982 30 E CA 1.732 58.138 56.400 0.009 0.000 0.809 30 E CB -0.136 29.566 29.700 0.003 0.000 0.756 30 E HN 0.265 nan 8.360 nan 0.000 0.459 31 T N 1.171 115.760 114.554 0.058 0.000 2.708 31 T HA -0.101 4.247 4.350 -0.002 0.000 0.266 31 T C 1.852 176.614 174.700 0.102 0.000 1.037 31 T CA 1.276 63.424 62.100 0.080 0.000 1.146 31 T CB -0.293 68.719 68.868 0.240 0.000 0.865 31 T HN 0.124 nan 8.240 nan 0.000 0.435 32 L N 0.565 121.876 121.223 0.147 0.000 2.012 32 L HA -0.132 4.207 4.340 -0.002 0.000 0.210 32 L C 2.963 179.877 176.870 0.072 0.000 1.073 32 L CA 1.465 56.380 54.840 0.125 0.000 0.748 32 L CB -0.495 41.608 42.059 0.072 0.000 0.891 32 L HN 0.206 nan 8.230 nan 0.000 0.431 33 R N 0.663 121.189 120.500 0.043 0.000 2.091 33 R HA -0.192 4.146 4.340 -0.002 0.000 0.238 33 R C 2.244 178.559 176.300 0.025 0.000 1.136 33 R CA 1.637 57.754 56.100 0.029 0.000 0.959 33 R CB -0.282 30.026 30.300 0.015 0.000 0.856 33 R HN 0.324 nan 8.270 nan 0.000 0.437 34 I N 0.415 120.990 120.570 0.007 0.000 2.315 34 I HA -0.265 3.903 4.170 -0.002 0.000 0.248 34 I C 2.205 178.343 176.117 0.035 0.000 1.117 34 I CA 1.094 62.388 61.300 -0.009 0.000 1.404 34 I CB -0.105 37.847 38.000 -0.080 0.000 1.071 34 I HN 0.205 nan 8.210 nan 0.000 0.419 35 I N 0.522 121.122 120.570 0.050 0.000 2.394 35 I HA -0.282 3.887 4.170 -0.002 0.000 0.251 35 I C 2.053 178.250 176.117 0.134 0.000 1.136 35 I CA 1.529 62.908 61.300 0.131 0.000 1.425 35 I CB -0.154 37.923 38.000 0.129 0.000 1.079 35 I HN 0.238 nan 8.210 nan 0.000 0.425 36 D N 0.157 120.613 120.400 0.093 0.000 2.201 36 D HA -0.111 4.527 4.640 -0.002 0.000 0.209 36 D C 2.010 178.348 176.300 0.063 0.000 0.961 36 D CA 1.173 55.220 54.000 0.078 0.000 0.861 36 D CB 0.280 41.120 40.800 0.067 0.000 0.997 36 D HN 0.274 nan 8.370 nan 0.000 0.486 37 E N -0.795 119.437 120.200 0.052 0.000 2.290 37 E HA 0.035 4.384 4.350 -0.002 0.000 0.197 37 E C 0.752 177.375 176.600 0.038 0.000 0.948 37 E CA 0.390 56.814 56.400 0.039 0.000 0.895 37 E CB 0.419 30.135 29.700 0.027 0.000 0.865 37 E HN 0.182 nan 8.360 nan 0.000 0.486 38 D N 0.361 120.787 120.400 0.044 0.000 2.366 38 D HA 0.011 4.649 4.640 -0.002 0.000 0.205 38 D C 0.680 177.016 176.300 0.061 0.000 1.022 38 D CA 0.772 54.795 54.000 0.038 0.000 0.868 38 D CB 0.676 41.487 40.800 0.018 0.000 0.953 38 D HN 0.162 nan 8.370 nan 0.000 0.514 39 T N -3.139 111.475 114.554 0.101 0.000 2.812 39 T HA 0.520 4.869 4.350 -0.002 0.000 0.294 39 T C 0.583 175.350 174.700 0.111 0.000 1.159 39 T CA -0.375 61.802 62.100 0.129 0.000 1.008 39 T CB 1.910 70.958 68.868 0.301 0.000 1.289 39 T HN -0.125 nan 8.240 nan 0.000 0.514 40 S N -0.514 115.219 115.700 0.055 0.000 2.651 40 S HA 0.121 4.589 4.470 -0.002 0.000 0.259 40 S C 1.788 176.381 174.600 -0.012 0.000 1.073 40 S CA 0.188 58.409 58.200 0.036 0.000 1.090 40 S CB -0.822 62.388 63.200 0.018 0.000 1.042 40 S HN 0.887 nan 8.310 nan 0.000 0.581 41 I N -1.148 119.325 120.570 -0.162 0.000 2.761 41 I HA 0.257 4.426 4.170 -0.002 0.000 0.261 41 I C -0.151 175.851 176.117 -0.192 0.000 1.198 41 I CA 0.191 61.347 61.300 -0.240 0.000 1.482 41 I CB -0.610 37.170 38.000 -0.367 0.000 1.100 41 I HN 0.077 nan 8.210 nan 0.000 0.445 42 Y N 3.629 124.038 120.300 0.182 0.000 2.620 42 Y HA 0.147 4.695 4.550 -0.003 0.000 0.352 42 Y C 1.061 177.041 175.900 0.134 0.000 1.140 42 Y CA -0.694 57.521 58.100 0.192 0.000 1.529 42 Y CB -0.578 38.000 38.460 0.196 0.000 1.321 42 Y HN 0.303 nan 8.280 nan 0.000 0.501 43 D N 0.680 121.202 120.400 0.203 0.000 2.149 43 D HA -0.052 4.586 4.640 -0.002 0.000 0.201 43 D C 0.350 176.718 176.300 0.115 0.000 0.972 43 D CA 1.045 55.125 54.000 0.133 0.000 0.835 43 D CB -0.057 40.801 40.800 0.097 0.000 0.966 43 D HN 0.235 nan 8.370 nan 0.000 0.476 44 V N -3.227 116.752 119.914 0.108 0.000 3.114 44 V HA 0.734 4.853 4.120 -0.002 0.000 0.308 44 V C -0.768 175.360 176.094 0.057 0.000 1.168 44 V CA -1.249 61.094 62.300 0.073 0.000 1.015 44 V CB 2.369 34.213 31.823 0.035 0.000 1.050 44 V HN -0.084 nan 8.190 nan 0.000 0.433 45 V N 1.436 121.375 119.914 0.041 0.000 2.680 45 V HA 1.010 5.128 4.120 -0.002 0.000 0.309 45 V C 0.393 176.462 176.094 -0.043 0.000 1.052 45 V CA 0.296 62.588 62.300 -0.013 0.000 0.908 45 V CB 1.441 33.294 31.823 0.050 0.000 1.001 45 V HN 1.605 nan 8.190 nan 0.000 0.431 46 A N 3.086 125.833 122.820 -0.122 0.000 2.530 46 A HA 0.977 5.295 4.320 -0.002 0.000 0.288 46 A C -1.702 175.757 177.584 -0.208 0.000 1.172 46 A CA -0.485 51.513 52.037 -0.064 0.000 0.733 46 A CB 1.618 20.608 19.000 -0.017 0.000 1.320 46 A HN 0.562 nan 8.150 nan 0.000 0.419 47 F N 0.078 120.157 119.950 0.215 0.000 2.532 47 F HA 0.608 5.134 4.527 -0.002 0.000 0.321 47 F C 0.789 176.738 175.800 0.249 0.000 1.089 47 F CA -0.327 57.838 58.000 0.275 0.000 0.926 47 F CB 2.482 41.618 39.000 0.226 0.000 1.168 47 F HN 0.407 nan 8.300 nan 0.000 0.459 48 S N 1.538 117.540 115.700 0.504 0.000 2.422 48 S HA 0.368 4.836 4.470 -0.002 0.000 0.298 48 S C -0.023 174.825 174.600 0.413 0.000 1.118 48 S CA -0.233 58.217 58.200 0.417 0.000 1.083 48 S CB 0.172 63.697 63.200 0.541 0.000 0.971 48 S HN 0.774 nan 8.310 nan 0.000 0.478 49 E N 2.539 122.906 120.200 0.278 0.000 2.862 49 E HA 0.040 4.389 4.350 -0.002 0.000 0.204 49 E C 0.308 176.890 176.600 -0.030 0.000 0.966 49 E CA -0.168 56.306 56.400 0.124 0.000 1.257 49 E CB 0.195 29.951 29.700 0.095 0.000 1.053 49 E HN 0.862 nan 8.360 nan 0.000 0.487 50 H N 0.193 119.382 119.070 0.198 0.000 2.553 50 H HA 0.013 4.567 4.556 -0.003 0.000 0.269 50 H C 1.279 176.695 175.328 0.148 0.000 1.011 50 H CA 0.634 56.751 56.048 0.115 0.000 1.150 50 H CB -0.212 29.603 29.762 0.089 0.000 1.339 50 H HN 0.340 nan 8.280 nan 0.000 0.604 51 H N 0.167 119.306 119.070 0.115 0.000 2.548 51 H HA 0.144 4.699 4.556 -0.001 0.000 0.268 51 H C 0.282 175.744 175.328 0.223 0.000 0.975 51 H CA -0.263 55.886 56.048 0.169 0.000 1.195 51 H CB 0.254 30.132 29.762 0.194 0.000 1.397 51 H HN 0.169 nan 8.280 nan 0.000 0.572 52 I N 2.714 123.180 120.570 -0.173 0.000 2.359 52 I HA 0.083 4.252 4.170 -0.002 0.000 0.294 52 I C -0.061 176.053 176.117 -0.005 0.000 0.987 52 I CA -1.017 60.244 61.300 -0.066 0.000 1.225 52 I CB 1.552 39.443 38.000 -0.182 0.000 1.366 52 I HN 0.061 nan 8.210 nan 0.000 0.466 53 D N 6.101 126.516 120.400 0.024 0.000 2.348 53 D HA 0.130 4.769 4.640 -0.002 0.000 0.253 53 D C -0.454 175.840 176.300 -0.010 0.000 1.161 53 D CA 0.113 54.121 54.000 0.013 0.000 0.876 53 D CB 0.627 41.438 40.800 0.018 0.000 1.160 53 D HN 0.326 nan 8.370 nan 0.000 0.459 54 K N 2.652 123.042 120.400 -0.018 0.000 2.499 54 K HA 0.368 4.687 4.320 -0.002 0.000 0.215 54 K C -1.025 175.538 176.600 -0.061 0.000 1.041 54 K CA -0.629 55.626 56.287 -0.054 0.000 1.031 54 K CB 1.140 33.611 32.500 -0.049 0.000 1.479 54 K HN 0.280 nan 8.250 nan 0.000 0.518 55 S N 0.894 116.554 115.700 -0.066 0.000 2.600 55 S HA 0.471 4.940 4.470 -0.002 0.000 0.300 55 S C -0.696 173.855 174.600 -0.082 0.000 1.087 55 S CA -0.845 57.347 58.200 -0.014 0.000 0.965 55 S CB 0.751 63.977 63.200 0.044 0.000 1.089 55 S HN 0.279 nan 8.310 nan 0.000 0.496 56 Y N 1.182 121.488 120.300 0.009 0.000 2.344 56 Y HA 0.272 4.824 4.550 0.004 0.000 0.330 56 Y C 1.887 177.793 175.900 0.009 0.000 1.330 56 Y CA -0.243 57.863 58.100 0.010 0.000 1.479 56 Y CB 0.436 38.902 38.460 0.010 0.000 1.428 56 Y HN 0.722 nan 8.280 nan 0.000 0.544 57 N N 0.137 118.962 118.700 0.209 0.000 2.289 57 N HA -0.164 4.574 4.740 -0.002 0.000 0.184 57 N C 0.368 175.932 175.510 0.090 0.000 1.016 57 N CA 1.164 54.281 53.050 0.111 0.000 0.872 57 N CB -0.020 38.522 38.487 0.092 0.000 0.973 57 N HN 0.617 nan 8.380 nan 0.000 0.433 58 D N -0.026 120.433 120.400 0.098 0.000 2.325 58 D HA 0.031 4.669 4.640 -0.002 0.000 0.225 58 D C 0.038 176.369 176.300 0.053 0.000 1.096 58 D CA 0.173 54.205 54.000 0.053 0.000 0.844 58 D CB 0.189 41.002 40.800 0.022 0.000 0.925 58 D HN -0.039 nan 8.370 nan 0.000 0.513 59 E N -1.179 119.069 120.200 0.081 0.000 4.129 59 E HA -0.162 4.186 4.350 -0.002 0.000 0.354 59 E C -0.210 176.437 176.600 0.078 0.000 0.673 59 E CA 1.168 57.609 56.400 0.068 0.000 1.347 59 E CB -2.188 27.535 29.700 0.039 0.000 1.722 59 E HN 0.621 nan 8.360 nan 0.000 0.410 60 T N -1.345 113.267 114.554 0.098 0.000 2.868 60 T HA 0.503 4.852 4.350 -0.002 0.000 0.292 60 T C 0.342 175.179 174.700 0.229 0.000 1.028 60 T CA -0.603 61.550 62.100 0.088 0.000 1.059 60 T CB 1.606 70.457 68.868 -0.028 0.000 0.991 60 T HN -0.002 nan 8.240 nan 0.000 0.531 61 K N 0.977 121.488 120.400 0.185 0.000 2.208 61 K HA 0.437 4.755 4.320 -0.002 0.000 0.247 61 K C -0.480 176.269 176.600 0.248 0.000 0.953 61 K CA -1.059 55.339 56.287 0.185 0.000 0.837 61 K CB 2.132 34.674 32.500 0.071 0.000 1.131 61 K HN 0.512 nan 8.250 nan 0.000 0.431 62 L N 1.973 123.293 121.223 0.161 0.000 2.490 62 L HA 0.048 4.387 4.340 -0.002 0.000 0.274 62 L C -0.197 176.705 176.870 0.055 0.000 1.201 62 L CA 0.528 55.456 54.840 0.147 0.000 0.869 62 L CB 0.401 42.456 42.059 -0.007 0.000 1.123 62 L HN 0.781 nan 8.230 nan 0.000 0.484 63 A N 7.242 130.076 122.820 0.023 0.000 2.488 63 A HA 0.429 4.748 4.320 -0.002 0.000 0.249 63 A C -1.906 175.487 177.584 -0.319 0.000 1.083 63 A CA -0.942 50.959 52.037 -0.227 0.000 0.768 63 A CB -0.510 18.307 19.000 -0.305 0.000 1.017 63 A HN 0.685 nan 8.150 nan 0.000 0.496 64 P HA 0.214 nan 4.420 nan 0.000 0.225 64 P C -0.977 176.196 177.300 -0.212 0.000 1.768 64 P CA -0.003 62.968 63.100 -0.216 0.000 0.943 64 P CB -0.574 31.041 31.700 -0.143 0.000 1.936 65 F N 0.417 120.392 119.950 0.041 0.000 2.384 65 F HA 0.307 4.831 4.527 -0.005 0.000 0.338 65 F C 0.921 176.753 175.800 0.053 0.000 1.103 65 F CA -0.761 57.265 58.000 0.042 0.000 1.157 65 F CB 1.202 40.223 39.000 0.034 0.000 1.167 65 F HN -0.134 nan 8.300 nan 0.000 0.529 66 V N 1.903 121.982 119.914 0.275 0.000 2.623 66 V HA 0.370 4.488 4.120 -0.002 0.000 0.304 66 V C -0.453 175.746 176.094 0.175 0.000 1.054 66 V CA -0.904 61.504 62.300 0.180 0.000 0.882 66 V CB 1.814 33.701 31.823 0.108 0.000 1.002 66 V HN 0.770 nan 8.190 nan 0.000 0.424 67 S N 5.388 121.172 115.700 0.139 0.000 2.508 67 S HA 0.743 5.212 4.470 -0.002 0.000 0.284 67 S C -0.714 173.945 174.600 0.099 0.000 1.192 67 S CA -0.497 57.776 58.200 0.122 0.000 1.070 67 S CB 0.590 63.843 63.200 0.087 0.000 1.004 67 S HN 0.593 nan 8.310 nan 0.000 0.493 68 L N 5.522 126.808 121.223 0.104 0.000 2.366 68 L HA 0.540 4.879 4.340 -0.002 0.000 0.266 68 L C 1.138 178.050 176.870 0.070 0.000 1.010 68 L CA -0.234 54.634 54.840 0.048 0.000 0.879 68 L CB 0.431 42.455 42.059 -0.058 0.000 1.228 68 L HN 1.119 nan 8.230 nan 0.000 0.439 69 G N 3.074 111.913 108.800 0.064 0.000 2.559 69 G HA2 -0.335 3.623 3.960 -0.002 0.000 0.282 69 G HA3 -0.335 3.623 3.960 -0.002 0.000 0.282 69 G C 0.573 175.506 174.900 0.055 0.000 1.177 69 G CA 0.505 45.641 45.100 0.060 0.000 0.960 69 G HN 0.672 nan 8.290 nan 0.000 0.540 70 K N 0.572 121.001 120.400 0.048 0.000 2.358 70 K HA 0.352 4.671 4.320 -0.002 0.000 0.200 70 K C 0.611 177.228 176.600 0.029 0.000 1.030 70 K CA -0.151 56.156 56.287 0.033 0.000 1.097 70 K CB 0.853 33.365 32.500 0.019 0.000 0.862 70 K HN 0.377 nan 8.250 nan 0.000 0.534 71 Q N 1.806 121.641 119.800 0.058 0.000 2.278 71 Q HA 0.280 4.618 4.340 -0.002 0.000 0.257 71 Q C -0.623 175.449 176.000 0.120 0.000 0.928 71 Q CA -0.376 55.462 55.803 0.059 0.000 0.932 71 Q CB 1.434 30.247 28.738 0.125 0.000 1.221 71 Q HN 0.156 nan 8.270 nan 0.000 0.434 72 I N 3.879 124.462 120.570 0.021 0.000 2.331 72 I HA 0.291 4.459 4.170 -0.002 0.000 0.292 72 I C 0.443 176.563 176.117 0.005 0.000 0.998 72 I CA -0.230 61.101 61.300 0.052 0.000 1.267 72 I CB 0.518 38.483 38.000 -0.058 0.000 1.386 72 I HN 0.421 nan 8.210 nan 0.000 0.476 73 H N 4.413 123.524 119.070 0.069 0.000 2.670 73 H HA 0.594 5.148 4.556 -0.003 0.000 0.361 73 H C -0.855 174.540 175.328 0.112 0.000 1.169 73 H CA -0.857 55.222 56.048 0.053 0.000 1.198 73 H CB 3.111 32.860 29.762 -0.021 0.000 1.700 73 H HN 0.219 nan 8.280 nan 0.000 0.542 74 V N 3.051 123.060 119.914 0.158 0.000 2.417 74 V HA 0.054 4.172 4.120 -0.002 0.000 0.291 74 V C 0.027 176.084 176.094 -0.062 0.000 1.024 74 V CA -0.766 61.571 62.300 0.061 0.000 0.861 74 V CB 1.752 33.604 31.823 0.047 0.000 0.985 74 V HN 0.401 nan 8.190 nan 0.000 0.436 75 L N 4.941 126.112 121.223 -0.088 0.000 2.462 75 L HA 0.389 4.728 4.340 -0.002 0.000 0.272 75 L C 0.974 177.724 176.870 -0.200 0.000 1.166 75 L CA 0.481 55.228 54.840 -0.154 0.000 0.880 75 L CB 0.760 42.748 42.059 -0.118 0.000 1.142 75 L HN 0.803 nan 8.230 nan 0.000 0.473 76 A N 3.286 125.933 122.820 -0.287 0.000 2.981 76 A HA 0.271 4.590 4.320 -0.002 0.000 0.280 76 A C 1.250 178.729 177.584 -0.175 0.000 1.743 76 A CA 0.277 52.156 52.037 -0.264 0.000 1.430 76 A CB -1.006 17.716 19.000 -0.464 0.000 1.085 76 A HN 0.928 nan 8.150 nan 0.000 0.597 77 T N -1.726 112.742 114.554 -0.143 0.000 3.067 77 T HA 0.263 4.612 4.350 -0.002 0.000 0.257 77 T C 0.679 175.327 174.700 -0.088 0.000 1.105 77 T CA 0.721 62.745 62.100 -0.125 0.000 1.104 77 T CB -0.434 68.370 68.868 -0.108 0.000 0.925 77 T HN 1.436 nan 8.240 nan 0.000 0.498 78 S N -0.580 115.079 115.700 -0.069 0.000 2.611 78 S HA 0.446 4.915 4.470 -0.002 0.000 0.270 78 S C -2.971 171.602 174.600 -0.045 0.000 1.131 78 S CA -1.067 57.098 58.200 -0.059 0.000 0.826 78 S CB 1.268 64.439 63.200 -0.048 0.000 1.095 78 S HN -0.126 nan 8.310 nan 0.000 0.461 79 P HA -0.040 nan 4.420 nan 0.000 0.215 79 P C 0.930 178.278 177.300 0.080 0.000 1.153 79 P CA 1.535 64.545 63.100 -0.150 0.000 0.853 79 P CB -0.031 31.368 31.700 -0.502 0.000 0.788 80 E N -1.074 119.155 120.200 0.048 0.000 2.110 80 E HA -0.118 4.231 4.350 -0.002 0.000 0.193 80 E C 1.984 178.635 176.600 0.086 0.000 0.988 80 E CA 1.508 57.962 56.400 0.090 0.000 0.804 80 E CB -1.686 28.044 29.700 0.049 0.000 0.745 80 E HN 0.223 nan 8.360 nan 0.000 0.458 81 T N 0.582 115.163 114.554 0.046 0.000 2.821 81 T HA -0.121 4.228 4.350 -0.002 0.000 0.267 81 T C 2.083 176.829 174.700 0.076 0.000 1.046 81 T CA 1.370 63.487 62.100 0.028 0.000 1.139 81 T CB -0.322 68.527 68.868 -0.032 0.000 0.871 81 T HN 0.249 nan 8.240 nan 0.000 0.454 82 V N 0.224 120.203 119.914 0.109 0.000 2.515 82 V HA -0.068 4.051 4.120 -0.002 0.000 0.250 82 V C 2.313 178.560 176.094 0.255 0.000 1.058 82 V CA 1.192 63.610 62.300 0.197 0.000 1.064 82 V CB -1.155 30.787 31.823 0.198 0.000 0.675 82 V HN 0.319 nan 8.190 nan 0.000 0.461 83 V N 0.462 120.498 119.914 0.203 0.000 2.427 83 V HA -0.196 3.923 4.120 -0.002 0.000 0.248 83 V C 2.808 179.027 176.094 0.208 0.000 1.051 83 V CA 2.463 64.861 62.300 0.163 0.000 1.048 83 V CB -0.876 31.034 31.823 0.146 0.000 0.666 83 V HN 0.556 nan 8.190 nan 0.000 0.456 84 K N 0.374 120.870 120.400 0.161 0.000 2.097 84 K HA -0.102 4.216 4.320 -0.002 0.000 0.206 84 K C 2.306 179.030 176.600 0.207 0.000 1.049 84 K CA 1.426 57.796 56.287 0.140 0.000 0.933 84 K CB -0.369 32.203 32.500 0.119 0.000 0.717 84 K HN 0.478 nan 8.250 nan 0.000 0.442 85 A N 1.539 124.505 122.820 0.243 0.000 1.930 85 A HA -0.073 4.245 4.320 -0.002 0.000 0.217 85 A C 2.368 180.148 177.584 0.327 0.000 1.175 85 A CA 1.677 53.914 52.037 0.333 0.000 0.627 85 A CB -0.580 18.624 19.000 0.339 0.000 0.815 85 A HN 0.317 nan 8.150 nan 0.000 0.443 86 A N 0.064 122.993 122.820 0.182 0.000 1.972 86 A HA -0.172 4.146 4.320 -0.002 0.000 0.219 86 A C 2.078 179.702 177.584 0.067 0.000 1.169 86 A CA 1.998 53.939 52.037 -0.161 0.000 0.635 86 A CB -0.477 18.287 19.000 -0.393 0.000 0.810 86 A HN 0.595 nan 8.150 nan 0.000 0.446 87 K N -1.531 118.904 120.400 0.057 0.000 2.113 87 K HA -0.196 4.122 4.320 -0.002 0.000 0.208 87 K C 0.851 177.160 176.600 -0.486 0.000 1.047 87 K CA 1.902 57.944 56.287 -0.409 0.000 0.928 87 K CB -0.287 31.763 32.500 -0.750 0.000 0.716 87 K HN 0.576 nan 8.250 nan 0.000 0.446 88 Y N -0.642 119.673 120.300 0.024 0.000 2.507 88 Y HA 0.296 4.844 4.550 -0.004 0.000 0.254 88 Y C 1.062 176.991 175.900 0.048 0.000 1.171 88 Y CA 0.002 58.116 58.100 0.024 0.000 1.238 88 Y CB 0.921 39.402 38.460 0.035 0.000 1.148 88 Y HN 0.257 nan 8.280 nan 0.000 0.525 89 G N 0.925 109.822 108.800 0.162 0.000 2.225 89 G HA2 -0.331 3.627 3.960 -0.002 0.000 0.267 89 G HA3 -0.331 3.627 3.960 -0.002 0.000 0.267 89 G C 0.136 175.165 174.900 0.215 0.000 1.024 89 G CA 0.096 45.292 45.100 0.161 0.000 0.784 89 G HN 0.292 nan 8.290 nan 0.000 0.507 90 M N 1.119 120.881 119.600 0.270 0.000 2.250 90 M HA 0.344 4.822 4.480 -0.002 0.000 0.344 90 M C -1.689 174.703 176.300 0.154 0.000 1.150 90 M CA -1.754 53.649 55.300 0.171 0.000 1.147 90 M CB 0.797 33.515 32.600 0.198 0.000 1.498 90 M HN -0.002 nan 8.290 nan 0.000 0.461 91 P HA 0.301 nan 4.420 nan 0.000 0.277 91 P C -1.180 176.089 177.300 -0.052 0.000 1.240 91 P CA -0.183 62.822 63.100 -0.158 0.000 0.798 91 P CB 0.668 32.072 31.700 -0.492 0.000 0.979 92 L N 1.401 122.665 121.223 0.068 0.000 2.358 92 L HA 0.534 4.872 4.340 -0.002 0.000 0.268 92 L C 0.158 176.902 176.870 -0.210 0.000 1.032 92 L CA -1.114 53.548 54.840 -0.297 0.000 0.805 92 L CB 1.016 42.477 42.059 -0.998 0.000 1.253 92 L HN 0.226 nan 8.230 nan 0.000 0.452 93 L N 1.359 122.365 121.223 -0.361 0.000 2.372 93 L HA 0.497 4.835 4.340 -0.002 0.000 0.273 93 L C -1.127 175.482 176.870 -0.435 0.000 0.989 93 L CA 0.062 54.717 54.840 -0.309 0.000 0.841 93 L CB 0.928 42.872 42.059 -0.190 0.000 1.225 93 L HN 0.145 nan 8.230 nan 0.000 0.414 94 F N 3.571 123.419 119.950 -0.170 0.000 2.410 94 F HA 0.430 4.956 4.527 -0.001 0.000 0.348 94 F C 0.797 176.495 175.800 -0.171 0.000 1.106 94 F CA -0.389 57.504 58.000 -0.179 0.000 1.163 94 F CB 0.735 39.631 39.000 -0.173 0.000 1.129 94 F HN 0.333 nan 8.300 nan 0.000 0.516 95 K N 4.342 124.722 120.400 -0.033 0.000 2.350 95 K HA -0.013 4.305 4.320 -0.002 0.000 0.279 95 K C 1.004 177.575 176.600 -0.047 0.000 1.027 95 K CA -0.344 55.849 56.287 -0.156 0.000 0.969 95 K CB 0.728 33.002 32.500 -0.377 0.000 0.954 95 K HN 0.826 nan 8.250 nan 0.000 0.474 96 W N 3.678 125.008 121.300 0.049 0.000 2.519 96 W HA -0.105 4.553 4.660 -0.003 0.000 0.266 96 W C 0.322 176.954 176.519 0.187 0.000 1.253 96 W CA 0.950 58.386 57.345 0.150 0.000 1.274 96 W CB -0.290 29.345 29.460 0.291 0.000 1.114 96 W HN 0.601 nan 8.180 nan 0.000 0.596 97 D N 0.060 120.033 120.400 -0.712 0.000 2.339 97 D HA -0.011 4.627 4.640 -0.002 0.000 0.217 97 D C -0.515 175.625 176.300 -0.267 0.000 1.050 97 D CA 0.093 53.673 54.000 -0.701 0.000 0.856 97 D CB -0.546 39.539 40.800 -1.192 0.000 0.922 97 D HN -0.123 nan 8.370 nan 0.000 0.518 98 D N 0.716 121.014 120.400 -0.171 0.000 2.175 98 D HA 0.169 4.808 4.640 -0.002 0.000 0.248 98 D C 0.280 176.560 176.300 -0.034 0.000 1.047 98 D CA -0.352 53.594 54.000 -0.091 0.000 0.883 98 D CB 1.803 42.559 40.800 -0.073 0.000 1.180 98 D HN 0.089 nan 8.370 nan 0.000 0.438 99 S N 1.626 117.311 115.700 -0.025 0.000 2.584 99 S HA -0.051 4.418 4.470 -0.002 0.000 0.270 99 S C 1.200 175.788 174.600 -0.021 0.000 1.346 99 S CA -0.294 57.905 58.200 -0.003 0.000 1.018 99 S CB 1.376 64.573 63.200 -0.005 0.000 0.899 99 S HN 0.371 nan 8.310 nan 0.000 0.542 100 Q N 0.688 120.480 119.800 -0.014 0.000 2.135 100 Q HA -0.185 4.154 4.340 -0.002 0.000 0.204 100 Q C 2.157 178.111 176.000 -0.076 0.000 0.981 100 Q CA 2.027 57.797 55.803 -0.054 0.000 0.856 100 Q CB -0.494 28.223 28.738 -0.035 0.000 0.902 100 Q HN 0.850 nan 8.270 nan 0.000 0.425 101 Q N -0.075 119.698 119.800 -0.045 0.000 2.084 101 Q HA -0.201 4.138 4.340 -0.002 0.000 0.202 101 Q C 1.952 177.919 176.000 -0.055 0.000 0.978 101 Q CA 1.801 57.578 55.803 -0.044 0.000 0.844 101 Q CB -0.088 28.636 28.738 -0.024 0.000 0.898 101 Q HN 0.432 nan 8.270 nan 0.000 0.426 102 K N 0.200 120.569 120.400 -0.052 0.000 2.057 102 K HA -0.127 4.191 4.320 -0.002 0.000 0.206 102 K C 2.079 178.644 176.600 -0.059 0.000 1.050 102 K CA 0.966 57.224 56.287 -0.049 0.000 0.935 102 K CB 0.057 32.531 32.500 -0.043 0.000 0.715 102 K HN 0.068 nan 8.250 nan 0.000 0.439 103 R N 0.439 120.876 120.500 -0.104 0.000 2.083 103 R HA -0.115 4.223 4.340 -0.002 0.000 0.237 103 R C 2.390 178.518 176.300 -0.287 0.000 1.137 103 R CA 1.894 57.858 56.100 -0.226 0.000 0.951 103 R CB -0.492 29.572 30.300 -0.393 0.000 0.851 103 R HN 0.258 nan 8.270 nan 0.000 0.434 104 I N 0.972 121.411 120.570 -0.218 0.000 2.226 104 I HA -0.257 3.912 4.170 -0.002 0.000 0.245 104 I C 2.123 178.194 176.117 -0.075 0.000 1.100 104 I CA 1.449 62.651 61.300 -0.164 0.000 1.374 104 I CB -0.299 37.632 38.000 -0.115 0.000 1.057 104 I HN 0.236 nan 8.210 nan 0.000 0.413 105 E N 0.832 121.003 120.200 -0.048 0.000 2.058 105 E HA -0.230 4.118 4.350 -0.002 0.000 0.194 105 E C 2.324 178.947 176.600 0.038 0.000 0.997 105 E CA 1.277 57.671 56.400 -0.009 0.000 0.801 105 E CB -0.188 29.497 29.700 -0.026 0.000 0.746 105 E HN 0.456 nan 8.360 nan 0.000 0.450 106 L N 0.471 121.722 121.223 0.046 0.000 2.017 106 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 106 L C 2.599 179.591 176.870 0.204 0.000 1.073 106 L CA 0.553 55.473 54.840 0.134 0.000 0.745 106 L CB -0.382 41.775 42.059 0.164 0.000 0.894 106 L HN 0.199 nan 8.230 nan 0.000 0.432 107 L N 0.009 121.330 121.223 0.163 0.000 2.042 107 L HA -0.214 4.124 4.340 -0.002 0.000 0.210 107 L C 2.223 179.184 176.870 0.151 0.000 1.076 107 L CA 1.841 56.760 54.840 0.132 0.000 0.749 107 L CB -0.767 41.259 42.059 -0.055 0.000 0.893 107 L HN 0.263 nan 8.230 nan 0.000 0.432 108 N N -1.358 117.402 118.700 0.100 0.000 2.244 108 N HA -0.224 4.514 4.740 -0.002 0.000 0.183 108 N C 1.787 177.363 175.510 0.110 0.000 1.016 108 N CA 1.340 54.442 53.050 0.087 0.000 0.866 108 N CB -0.265 38.250 38.487 0.045 0.000 0.980 108 N HN 0.553 nan 8.380 nan 0.000 0.430 109 H N 0.104 119.200 119.070 0.044 0.000 2.353 109 H HA -0.131 4.423 4.556 -0.003 0.000 0.300 109 H C 1.981 177.329 175.328 0.034 0.000 1.090 109 H CA 1.580 57.641 56.048 0.022 0.000 1.327 109 H CB -0.289 29.488 29.762 0.025 0.000 1.383 109 H HN 0.261 nan 8.280 nan 0.000 0.508 110 Y N 1.005 121.321 120.300 0.028 0.000 2.145 110 Y HA -0.240 4.308 4.550 -0.003 0.000 0.286 110 Y C 2.408 178.269 175.900 -0.066 0.000 1.145 110 Y CA 2.001 60.087 58.100 -0.023 0.000 1.148 110 Y CB -0.148 38.316 38.460 0.008 0.000 0.981 110 Y HN 0.303 nan 8.280 nan 0.000 0.507 111 Q N -0.078 119.795 119.800 0.121 0.000 2.124 111 Q HA -0.179 4.159 4.340 -0.002 0.000 0.202 111 Q C 2.508 178.426 176.000 -0.138 0.000 0.977 111 Q CA 1.328 57.138 55.803 0.012 0.000 0.850 111 Q CB -0.356 28.439 28.738 0.095 0.000 0.901 111 Q HN 0.631 nan 8.270 nan 0.000 0.429 112 A N 1.246 123.967 122.820 -0.165 0.000 1.898 112 A HA -0.110 4.208 4.320 -0.002 0.000 0.216 112 A C 2.330 179.677 177.584 -0.395 0.000 1.181 112 A CA 1.522 53.417 52.037 -0.236 0.000 0.620 112 A CB -0.825 18.043 19.000 -0.220 0.000 0.819 112 A HN 0.391 nan 8.150 nan 0.000 0.442 113 A N 0.062 122.564 122.820 -0.532 0.000 1.865 113 A HA 0.085 4.403 4.320 -0.002 0.000 0.217 113 A C 2.557 179.565 177.584 -0.959 0.000 1.191 113 A CA 2.482 54.008 52.037 -0.851 0.000 0.623 113 A CB -1.233 17.353 19.000 -0.690 0.000 0.826 113 A HN 1.150 nan 8.150 nan 0.000 0.444 114 A N -0.285 122.182 122.820 -0.587 0.000 1.908 114 A HA 0.086 4.404 4.320 -0.002 0.000 0.218 114 A C 2.523 179.958 177.584 -0.248 0.000 1.181 114 A CA 2.456 54.285 52.037 -0.346 0.000 0.627 114 A CB -1.080 17.727 19.000 -0.321 0.000 0.818 114 A HN 1.153 nan 8.150 nan 0.000 0.445 115 A N -0.408 122.259 122.820 -0.255 0.000 1.902 115 A HA -0.148 4.171 4.320 -0.002 0.000 0.217 115 A C 2.121 179.599 177.584 -0.178 0.000 1.181 115 A CA 1.762 53.700 52.037 -0.165 0.000 0.623 115 A CB -0.423 18.493 19.000 -0.141 0.000 0.818 115 A HN 0.544 nan 8.150 nan 0.000 0.443 116 K N -1.244 118.975 120.400 -0.301 0.000 2.057 116 K HA -0.103 4.215 4.320 -0.002 0.000 0.207 116 K C 1.276 177.798 176.600 -0.131 0.000 1.049 116 K CA 1.488 57.607 56.287 -0.279 0.000 0.931 116 K CB -0.293 31.953 32.500 -0.423 0.000 0.714 116 K HN 0.506 nan 8.250 nan 0.000 0.440 117 F N 0.634 120.514 119.950 -0.117 0.000 2.789 117 F HA 0.076 4.602 4.527 -0.001 0.000 0.300 117 F C 0.560 176.303 175.800 -0.095 0.000 1.132 117 F CA -0.333 57.599 58.000 -0.114 0.000 1.404 117 F CB -1.007 37.904 39.000 -0.149 0.000 1.114 117 F HN 0.101 nan 8.300 nan 0.000 0.584 118 N N 0.514 119.255 118.700 0.067 0.000 2.756 118 N HA -0.188 4.551 4.740 -0.002 0.000 0.248 118 N C -1.256 174.271 175.510 0.028 0.000 1.062 118 N CA 0.227 53.291 53.050 0.023 0.000 0.696 118 N CB -1.345 37.153 38.487 0.018 0.000 0.946 118 N HN -0.038 nan 8.380 nan 0.000 0.548 119 V N 1.118 121.049 119.914 0.028 0.000 2.394 119 V HA 0.240 4.358 4.120 -0.002 0.000 0.282 119 V C 0.366 176.460 176.094 0.000 0.000 1.031 119 V CA -0.751 61.561 62.300 0.019 0.000 0.881 119 V CB 1.525 33.370 31.823 0.037 0.000 0.982 119 V HN 0.351 nan 8.190 nan 0.000 0.451 120 D N 4.967 125.373 120.400 0.010 0.000 2.338 120 D HA 0.186 4.824 4.640 -0.002 0.000 0.255 120 D C 0.689 177.005 176.300 0.026 0.000 1.237 120 D CA -0.130 53.878 54.000 0.013 0.000 0.883 120 D CB 0.731 41.538 40.800 0.013 0.000 1.087 120 D HN 0.580 nan 8.370 nan 0.000 0.485 121 I N 1.029 121.621 120.570 0.036 0.000 3.856 121 I HA 0.393 4.562 4.170 -0.002 0.000 0.330 121 I C 1.460 177.613 176.117 0.060 0.000 1.546 121 I CA -0.644 60.700 61.300 0.073 0.000 1.132 121 I CB 0.510 38.598 38.000 0.147 0.000 1.157 121 I HN 0.252 nan 8.210 nan 0.000 0.440 122 A N 2.503 125.346 122.820 0.038 0.000 1.927 122 A HA -0.216 4.103 4.320 -0.002 0.000 0.220 122 A C 1.901 179.497 177.584 0.020 0.000 1.185 122 A CA 2.188 54.243 52.037 0.031 0.000 0.639 122 A CB -0.642 18.372 19.000 0.024 0.000 0.820 122 A HN 0.625 nan 8.150 nan 0.000 0.451 123 N N -0.391 118.315 118.700 0.009 0.000 2.412 123 N HA 0.078 4.816 4.740 -0.002 0.000 0.184 123 N C 0.084 175.568 175.510 -0.045 0.000 1.101 123 N CA 0.230 53.276 53.050 -0.008 0.000 0.881 123 N CB 0.082 38.567 38.487 -0.003 0.000 0.969 123 N HN 0.257 nan 8.380 nan 0.000 0.459 124 V N 2.240 122.117 119.914 -0.061 0.000 2.585 124 V HA 0.058 4.176 4.120 -0.002 0.000 0.296 124 V C 0.688 176.595 176.094 -0.311 0.000 1.035 124 V CA 0.173 62.372 62.300 -0.169 0.000 1.084 124 V CB 0.344 32.094 31.823 -0.122 0.000 0.953 124 V HN 0.068 nan 8.190 nan 0.000 0.483 125 R N 3.735 124.024 120.500 -0.351 0.000 2.534 125 R HA 0.503 4.842 4.340 -0.002 0.000 0.301 125 R C -0.654 175.393 176.300 -0.421 0.000 0.961 125 R CA -0.783 55.101 56.100 -0.361 0.000 0.871 125 R CB 1.742 31.930 30.300 -0.187 0.000 1.170 125 R HN 0.780 nan 8.270 nan 0.000 0.446 126 H N 1.601 120.616 119.070 -0.092 0.000 2.497 126 H HA 0.455 5.009 4.556 -0.003 0.000 0.348 126 H C 0.129 175.396 175.328 -0.102 0.000 1.335 126 H CA -0.524 55.489 56.048 -0.058 0.000 1.395 126 H CB 1.153 30.903 29.762 -0.020 0.000 1.658 126 H HN 0.145 nan 8.280 nan 0.000 0.613 127 R N 0.809 121.332 120.500 0.038 0.000 2.670 127 R HA 0.343 4.681 4.340 -0.002 0.000 0.289 127 R C -1.074 175.169 176.300 -0.096 0.000 0.965 127 R CA -1.151 54.838 56.100 -0.184 0.000 0.899 127 R CB 2.456 32.551 30.300 -0.341 0.000 1.173 127 R HN 0.329 nan 8.270 nan 0.000 0.456 128 L N 3.076 124.183 121.223 -0.192 0.000 2.333 128 L HA 0.509 4.847 4.340 -0.002 0.000 0.280 128 L C -0.708 176.148 176.870 -0.023 0.000 1.004 128 L CA -0.268 54.547 54.840 -0.042 0.000 0.820 128 L CB 1.615 43.599 42.059 -0.125 0.000 1.247 128 L HN 0.565 nan 8.230 nan 0.000 0.416 129 M N 6.255 125.849 119.600 -0.009 0.000 2.180 129 M HA 0.463 4.941 4.480 -0.002 0.000 0.358 129 M C -1.037 175.410 176.300 0.245 0.000 1.233 129 M CA 0.070 55.338 55.300 -0.053 0.000 1.114 129 M CB 0.934 33.296 32.600 -0.397 0.000 1.594 129 M HN 0.483 nan 8.290 nan 0.000 0.467 130 L N 2.595 124.048 121.223 0.384 0.000 2.422 130 L HA 0.563 4.902 4.340 -0.002 0.000 0.264 130 L C -1.124 175.852 176.870 0.178 0.000 0.984 130 L CA -0.682 54.383 54.840 0.375 0.000 0.819 130 L CB 2.255 44.528 42.059 0.356 0.000 1.330 130 L HN 0.512 nan 8.230 nan 0.000 0.410 131 F N 1.920 121.911 119.950 0.068 0.000 2.412 131 F HA 0.387 4.912 4.527 -0.003 0.000 0.348 131 F C 0.178 175.839 175.800 -0.231 0.000 1.102 131 F CA -0.040 57.818 58.000 -0.238 0.000 1.196 131 F CB 1.455 40.283 39.000 -0.287 0.000 1.144 131 F HN -0.026 nan 8.300 nan 0.000 0.541 132 V N 4.421 124.177 119.914 -0.263 0.000 2.444 132 V HA 0.351 4.469 4.120 -0.002 0.000 0.294 132 V C -0.713 175.291 176.094 -0.149 0.000 1.022 132 V CA -0.892 61.237 62.300 -0.285 0.000 0.850 132 V CB 1.688 33.150 31.823 -0.601 0.000 0.992 132 V HN 0.686 nan 8.190 nan 0.000 0.426 133 N N 4.047 122.699 118.700 -0.080 0.000 2.540 133 N HA 0.407 5.145 4.740 -0.002 0.000 0.275 133 N C -1.399 174.095 175.510 -0.026 0.000 1.053 133 N CA -0.123 52.903 53.050 -0.039 0.000 0.876 133 N CB 2.109 40.568 38.487 -0.045 0.000 1.284 133 N HN 0.375 nan 8.380 nan 0.000 0.518 134 V N 3.831 123.745 119.914 -0.001 0.000 2.394 134 V HA 0.494 4.613 4.120 -0.002 0.000 0.282 134 V C 0.113 176.219 176.094 0.020 0.000 1.031 134 V CA -0.765 61.547 62.300 0.020 0.000 0.881 134 V CB 1.260 33.127 31.823 0.074 0.000 0.982 134 V HN 0.617 nan 8.190 nan 0.000 0.451 135 N N 2.809 121.521 118.700 0.020 0.000 2.287 135 N HA 0.247 4.985 4.740 -0.002 0.000 0.289 135 N C 0.181 175.703 175.510 0.021 0.000 1.066 135 N CA -0.450 52.608 53.050 0.013 0.000 0.841 135 N CB 2.574 41.064 38.487 0.004 0.000 1.599 135 N HN 0.533 nan 8.380 nan 0.000 0.476 136 D N 0.242 120.652 120.400 0.017 0.000 2.182 136 D HA -0.143 4.496 4.640 -0.002 0.000 0.201 136 D C 0.156 176.465 176.300 0.015 0.000 0.986 136 D CA 1.317 55.329 54.000 0.020 0.000 0.847 136 D CB 0.132 40.938 40.800 0.011 0.000 0.942 136 D HN 0.413 nan 8.370 nan 0.000 0.467 137 N N 0.375 119.081 118.700 0.009 0.000 2.500 137 N HA 0.081 4.820 4.740 -0.002 0.000 0.236 137 N C -1.994 173.518 175.510 0.003 0.000 1.022 137 N CA -1.885 51.168 53.050 0.005 0.000 0.935 137 N CB 1.868 40.357 38.487 0.004 0.000 1.147 137 N HN -0.213 nan 8.380 nan 0.000 0.512 138 P HA -0.116 nan 4.420 nan 0.000 0.216 138 P C 1.079 178.373 177.300 -0.009 0.000 1.153 138 P CA 1.562 64.659 63.100 -0.006 0.000 0.858 138 P CB 0.249 31.943 31.700 -0.009 0.000 0.789 139 T N 0.385 114.936 114.554 -0.006 0.000 2.665 139 T HA -0.229 4.120 4.350 -0.002 0.000 0.268 139 T C 1.852 176.551 174.700 -0.002 0.000 1.035 139 T CA 1.708 63.806 62.100 -0.004 0.000 1.151 139 T CB -0.811 68.056 68.868 -0.001 0.000 0.862 139 T HN 0.423 nan 8.240 nan 0.000 0.438 140 Q N 1.199 120.999 119.800 0.000 0.000 2.119 140 Q HA 0.025 4.363 4.340 -0.002 0.000 0.201 140 Q C 2.606 178.606 176.000 0.000 0.000 0.972 140 Q CA 1.425 57.229 55.803 0.002 0.000 0.847 140 Q CB -0.558 28.182 28.738 0.004 0.000 0.903 140 Q HN 0.539 nan 8.270 nan 0.000 0.433 141 A N 2.121 124.939 122.820 -0.004 0.000 1.877 141 A HA -0.204 4.115 4.320 -0.002 0.000 0.216 141 A C 2.090 179.666 177.584 -0.013 0.000 1.186 141 A CA 1.766 53.798 52.037 -0.010 0.000 0.620 141 A CB -0.364 18.629 19.000 -0.012 0.000 0.822 141 A HN 0.306 nan 8.150 nan 0.000 0.443 142 K N -0.311 120.082 120.400 -0.011 0.000 2.057 142 K HA -0.006 4.313 4.320 -0.002 0.000 0.207 142 K C 2.294 178.893 176.600 -0.001 0.000 1.049 142 K CA 1.124 57.405 56.287 -0.010 0.000 0.931 142 K CB -0.322 32.172 32.500 -0.011 0.000 0.714 142 K HN 0.441 nan 8.250 nan 0.000 0.440 143 A N 1.543 124.365 122.820 0.003 0.000 1.877 143 A HA -0.219 4.100 4.320 -0.002 0.000 0.216 143 A C 1.932 179.528 177.584 0.020 0.000 1.186 143 A CA 1.550 53.594 52.037 0.012 0.000 0.620 143 A CB -0.408 18.599 19.000 0.012 0.000 0.822 143 A HN 0.280 nan 8.150 nan 0.000 0.443 144 E N -0.810 119.399 120.200 0.016 0.000 2.058 144 E HA -0.207 4.141 4.350 -0.002 0.000 0.194 144 E C 1.963 178.581 176.600 0.029 0.000 0.997 144 E CA 1.311 57.727 56.400 0.027 0.000 0.801 144 E CB -0.274 29.434 29.700 0.013 0.000 0.746 144 E HN 0.505 nan 8.360 nan 0.000 0.450 145 L N 0.918 122.133 121.223 -0.014 0.000 2.083 145 L HA -0.151 4.187 4.340 -0.002 0.000 0.209 145 L C 2.161 179.025 176.870 -0.010 0.000 1.083 145 L CA 1.682 56.487 54.840 -0.058 0.000 0.752 145 L CB -0.347 41.664 42.059 -0.080 0.000 0.899 145 L HN -0.083 nan 8.230 nan 0.000 0.433 146 S N -0.372 115.335 115.700 0.012 0.000 2.356 146 S HA -0.161 4.308 4.470 -0.002 0.000 0.223 146 S C 1.886 176.516 174.600 0.049 0.000 1.032 146 S CA 1.539 59.755 58.200 0.027 0.000 1.005 146 S CB -0.516 62.698 63.200 0.024 0.000 0.867 146 S HN 0.479 nan 8.310 nan 0.000 0.449 147 I N 0.910 121.516 120.570 0.061 0.000 2.252 147 I HA -0.121 4.047 4.170 -0.002 0.000 0.245 147 I C 1.899 178.070 176.117 0.091 0.000 1.102 147 I CA 1.090 62.431 61.300 0.069 0.000 1.385 147 I CB -0.804 37.235 38.000 0.066 0.000 1.064 147 I HN 0.329 nan 8.210 nan 0.000 0.414 148 Y N 0.842 121.124 120.300 -0.030 0.000 2.128 148 Y HA -0.217 4.332 4.550 -0.003 0.000 0.284 148 Y C 2.130 177.993 175.900 -0.062 0.000 1.154 148 Y CA 2.040 60.114 58.100 -0.044 0.000 1.149 148 Y CB -0.277 38.126 38.460 -0.095 0.000 0.976 148 Y HN 0.179 nan 8.280 nan 0.000 0.505 149 L N -0.274 120.990 121.223 0.067 0.000 2.492 149 L HA 0.021 4.360 4.340 -0.002 0.000 0.223 149 L C 2.654 179.560 176.870 0.060 0.000 1.132 149 L CA 0.695 55.539 54.840 0.007 0.000 0.850 149 L CB -1.085 40.972 42.059 -0.004 0.000 0.966 149 L HN 0.381 nan 8.230 nan 0.000 0.454 150 E N 0.935 121.168 120.200 0.055 0.000 2.049 150 E HA -0.303 4.046 4.350 -0.002 0.000 0.198 150 E C 1.706 178.365 176.600 0.097 0.000 1.007 150 E CA 2.083 58.526 56.400 0.071 0.000 0.809 150 E CB -0.628 29.107 29.700 0.057 0.000 0.749 150 E HN 0.486 nan 8.360 nan 0.000 0.450 151 D N -1.236 119.240 120.400 0.126 0.000 2.144 151 D HA -0.091 4.548 4.640 -0.002 0.000 0.200 151 D C 1.840 178.272 176.300 0.220 0.000 0.978 151 D CA 1.370 55.502 54.000 0.219 0.000 0.833 151 D CB -0.555 40.434 40.800 0.315 0.000 0.961 151 D HN 0.622 nan 8.370 nan 0.000 0.470 152 Y N 1.451 121.664 120.300 -0.144 0.000 2.181 152 Y HA -0.139 4.409 4.550 -0.003 0.000 0.288 152 Y C 2.162 177.989 175.900 -0.122 0.000 1.146 152 Y CA 1.278 59.063 58.100 -0.526 0.000 1.164 152 Y CB -0.310 37.716 38.460 -0.723 0.000 0.982 152 Y HN -0.114 nan 8.280 nan 0.000 0.515 153 L N -0.914 120.364 121.223 0.091 0.000 2.093 153 L HA -0.195 4.143 4.340 -0.002 0.000 0.208 153 L C 2.814 179.674 176.870 -0.017 0.000 1.085 153 L CA 1.509 56.376 54.840 0.046 0.000 0.755 153 L CB -0.822 41.310 42.059 0.122 0.000 0.904 153 L HN 0.229 nan 8.230 nan 0.000 0.435 154 S N -0.778 114.942 115.700 0.033 0.000 2.368 154 S HA -0.246 4.222 4.470 -0.002 0.000 0.224 154 S C 2.097 176.722 174.600 0.041 0.000 1.029 154 S CA 1.055 59.282 58.200 0.045 0.000 0.988 154 S CB -0.330 62.921 63.200 0.085 0.000 0.838 154 S HN 0.477 nan 8.310 nan 0.000 0.462 155 Y N 2.427 122.708 120.300 -0.032 0.000 2.200 155 Y HA -0.096 4.452 4.550 -0.003 0.000 0.290 155 Y C 2.677 178.522 175.900 -0.093 0.000 1.137 155 Y CA 2.238 60.337 58.100 -0.001 0.000 1.163 155 Y CB -0.859 37.688 38.460 0.145 0.000 0.988 155 Y HN 0.478 nan 8.280 nan 0.000 0.518 156 T N -2.092 112.326 114.554 -0.228 0.000 3.113 156 T HA -0.021 4.327 4.350 -0.002 0.000 0.256 156 T C 0.605 175.189 174.700 -0.192 0.000 1.131 156 T CA 0.612 62.546 62.100 -0.276 0.000 1.074 156 T CB -0.512 68.126 68.868 -0.383 0.000 0.944 156 T HN 0.511 nan 8.240 nan 0.000 0.516 157 Q N 0.469 120.179 119.800 -0.149 0.000 2.435 157 Q HA -0.151 4.188 4.340 -0.002 0.000 0.312 157 Q C 0.262 176.218 176.000 -0.073 0.000 1.333 157 Q CA 0.158 55.903 55.803 -0.096 0.000 0.883 157 Q CB -2.458 26.221 28.738 -0.099 0.000 1.170 157 Q HN 0.863 nan 8.270 nan 0.000 0.443 158 A N 0.350 123.132 122.820 -0.064 0.000 2.498 158 A HA 0.139 4.457 4.320 -0.002 0.000 0.239 158 A C 1.062 178.630 177.584 -0.026 0.000 1.068 158 A CA 0.329 52.341 52.037 -0.041 0.000 0.766 158 A CB 0.547 19.537 19.000 -0.017 0.000 1.003 158 A HN 0.388 nan 8.150 nan 0.000 0.497 159 E N 0.934 121.119 120.200 -0.025 0.000 2.122 159 E HA -0.072 4.276 4.350 -0.002 0.000 0.190 159 E C 2.167 178.762 176.600 -0.008 0.000 0.977 159 E CA 1.778 58.167 56.400 -0.018 0.000 0.820 159 E CB -0.527 29.160 29.700 -0.021 0.000 0.770 159 E HN 0.992 nan 8.360 nan 0.000 0.462 160 T N -0.844 113.707 114.554 -0.006 0.000 2.481 160 T HA -0.414 3.935 4.350 -0.002 0.000 0.229 160 T C 0.912 175.621 174.700 0.014 0.000 1.382 160 T CA 2.283 64.386 62.100 0.004 0.000 1.082 160 T CB -1.195 67.681 68.868 0.014 0.000 0.821 160 T HN 0.777 nan 8.240 nan 0.000 0.457 161 S N -0.805 114.907 115.700 0.021 0.000 2.774 161 S HA -0.089 4.380 4.470 -0.002 0.000 0.857 161 S C 0.157 174.780 174.600 0.038 0.000 0.840 161 S CA 0.316 58.531 58.200 0.024 0.000 1.521 161 S CB -1.838 61.373 63.200 0.018 0.000 1.094 161 S HN 1.442 nan 8.310 nan 0.000 0.241 162 I N 2.902 123.498 120.570 0.042 0.000 2.567 162 I HA -0.034 4.135 4.170 -0.002 0.000 0.257 162 I C 1.903 178.049 176.117 0.047 0.000 1.184 162 I CA 1.977 63.309 61.300 0.053 0.000 1.451 162 I CB -0.262 37.766 38.000 0.047 0.000 1.089 162 I HN 0.786 nan 8.210 nan 0.000 0.441 163 D N 0.161 120.582 120.400 0.035 0.000 2.117 163 D HA -0.224 4.414 4.640 -0.002 0.000 0.198 163 D C 1.938 178.261 176.300 0.037 0.000 0.982 163 D CA 1.380 55.397 54.000 0.028 0.000 0.828 163 D CB 0.202 41.013 40.800 0.019 0.000 0.967 163 D HN 0.480 nan 8.370 nan 0.000 0.464 164 E N 0.612 120.836 120.200 0.041 0.000 2.072 164 E HA -0.117 4.232 4.350 -0.002 0.000 0.190 164 E C 2.158 178.802 176.600 0.074 0.000 0.982 164 E CA 0.547 56.976 56.400 0.048 0.000 0.803 164 E CB -0.111 29.610 29.700 0.036 0.000 0.755 164 E HN 0.102 nan 8.360 nan 0.000 0.453 165 I N 0.924 121.543 120.570 0.083 0.000 2.163 165 I HA -0.266 3.902 4.170 -0.002 0.000 0.243 165 I C 2.396 178.600 176.117 0.145 0.000 1.085 165 I CA 1.286 62.665 61.300 0.131 0.000 1.347 165 I CB -0.968 37.124 38.000 0.154 0.000 1.044 165 I HN 0.266 nan 8.210 nan 0.000 0.408 166 I N 0.982 121.611 120.570 0.098 0.000 2.163 166 I HA -0.347 3.821 4.170 -0.002 0.000 0.243 166 I C 2.168 178.339 176.117 0.091 0.000 1.085 166 I CA 1.379 62.725 61.300 0.078 0.000 1.347 166 I CB -0.487 37.533 38.000 0.033 0.000 1.044 166 I HN 0.294 nan 8.210 nan 0.000 0.408 167 N N 0.341 119.088 118.700 0.079 0.000 2.289 167 N HA -0.124 4.614 4.740 -0.002 0.000 0.184 167 N C 1.740 177.397 175.510 0.245 0.000 1.016 167 N CA 1.227 54.334 53.050 0.095 0.000 0.872 167 N CB -0.240 38.284 38.487 0.063 0.000 0.973 167 N HN 0.213 nan 8.380 nan 0.000 0.433 168 S N 0.148 115.963 115.700 0.191 0.000 2.593 168 S HA 0.162 4.631 4.470 -0.002 0.000 0.217 168 S C 0.639 175.371 174.600 0.219 0.000 0.966 168 S CA -0.203 58.105 58.200 0.179 0.000 0.914 168 S CB 0.401 63.674 63.200 0.121 0.000 0.776 168 S HN 0.312 nan 8.310 nan 0.000 0.523 169 N N 0.547 119.404 118.700 0.262 0.000 3.255 169 N HA 0.640 5.379 4.740 -0.002 0.000 0.359 169 N C -1.074 174.587 175.510 0.251 0.000 1.463 169 N CA -0.504 52.701 53.050 0.258 0.000 0.695 169 N CB 1.305 39.971 38.487 0.298 0.000 1.581 169 N HN 0.065 nan 8.380 nan 0.000 0.622 170 A N 0.124 123.038 122.820 0.157 0.000 2.522 170 A HA 0.712 5.031 4.320 -0.002 0.000 0.285 170 A C -1.289 176.299 177.584 0.006 0.000 1.198 170 A CA -0.457 51.643 52.037 0.105 0.000 0.742 170 A CB 0.419 19.428 19.000 0.014 0.000 1.176 170 A HN 0.576 nan 8.150 nan 0.000 0.444 171 A N 1.791 124.606 122.820 -0.009 0.000 2.343 171 A HA 0.984 5.302 4.320 -0.002 0.000 0.308 171 A C 0.275 177.832 177.584 -0.046 0.000 1.092 171 A CA 0.118 52.137 52.037 -0.030 0.000 0.751 171 A CB 1.070 20.057 19.000 -0.022 0.000 1.203 171 A HN 2.548 nan 8.150 nan 0.000 0.452 172 G N 1.761 110.540 108.800 -0.035 0.000 2.351 172 G HA2 0.389 4.348 3.960 -0.002 0.000 0.279 172 G HA3 0.389 4.348 3.960 -0.002 0.000 0.279 172 G C -1.014 173.883 174.900 -0.005 0.000 1.297 172 G CA -0.254 44.829 45.100 -0.028 0.000 0.886 172 G HN 1.422 nan 8.290 nan 0.000 0.493 173 N N -0.590 118.116 118.700 0.011 0.000 2.408 173 N HA 0.480 5.219 4.740 -0.002 0.000 0.260 173 N C 1.051 176.608 175.510 0.078 0.000 1.242 173 N CA -0.282 52.801 53.050 0.055 0.000 0.959 173 N CB 0.616 39.140 38.487 0.061 0.000 1.201 173 N HN 0.523 nan 8.380 nan 0.000 0.511 174 F N 0.296 120.232 119.950 -0.022 0.000 2.043 174 F HA -0.226 4.299 4.527 -0.003 0.000 0.297 174 F C 1.507 177.305 175.800 -0.003 0.000 1.121 174 F CA 1.971 59.953 58.000 -0.031 0.000 1.199 174 F CB -0.256 38.732 39.000 -0.020 0.000 0.968 174 F HN 0.455 nan 8.300 nan 0.000 0.478 175 D N -0.548 119.923 120.400 0.118 0.000 2.123 175 D HA -0.158 4.480 4.640 -0.002 0.000 0.196 175 D C 2.273 178.617 176.300 0.073 0.000 0.992 175 D CA 2.012 56.064 54.000 0.087 0.000 0.833 175 D CB -0.733 40.176 40.800 0.182 0.000 0.954 175 D HN 0.329 nan 8.370 nan 0.000 0.455 176 T N 0.402 114.977 114.554 0.035 0.000 2.708 176 T HA -0.147 4.202 4.350 -0.002 0.000 0.266 176 T C 2.301 177.004 174.700 0.004 0.000 1.037 176 T CA 0.979 63.099 62.100 0.032 0.000 1.146 176 T CB -0.519 68.347 68.868 -0.004 0.000 0.865 176 T HN 0.240 nan 8.240 nan 0.000 0.435 177 C N 0.852 120.091 119.300 -0.102 0.000 2.429 177 C HA 0.075 4.533 4.460 -0.002 0.000 0.277 177 C C 2.706 177.540 174.990 -0.259 0.000 1.262 177 C CA 0.155 59.079 59.018 -0.157 0.000 1.733 177 C CB -1.421 26.172 27.740 -0.245 0.000 2.010 177 C HN 0.508 nan 8.230 nan 0.000 0.483 178 L N -0.085 120.874 121.223 -0.440 0.000 1.971 178 L HA -0.231 4.108 4.340 -0.002 0.000 0.215 178 L C 2.920 179.528 176.870 -0.438 0.000 1.072 178 L CA 1.725 56.240 54.840 -0.540 0.000 0.758 178 L CB -0.806 40.844 42.059 -0.681 0.000 0.889 178 L HN 0.519 nan 8.230 nan 0.000 0.433 179 H N -2.052 116.967 119.070 -0.086 0.000 2.321 179 H HA -0.221 4.333 4.556 -0.002 0.000 0.300 179 H C 2.230 177.586 175.328 0.047 0.000 1.087 179 H CA 2.014 58.061 56.048 -0.001 0.000 1.319 179 H CB -0.382 29.385 29.762 0.009 0.000 1.379 179 H HN 0.452 nan 8.280 nan 0.000 0.501 180 H N 0.924 120.007 119.070 0.021 0.000 2.353 180 H HA -0.074 4.480 4.556 -0.002 0.000 0.300 180 H C 2.248 177.578 175.328 0.003 0.000 1.090 180 H CA 1.550 57.605 56.048 0.012 0.000 1.327 180 H CB -0.215 29.541 29.762 -0.010 0.000 1.383 180 H HN -0.005 nan 8.280 nan 0.000 0.508 181 V N 0.607 120.453 119.914 -0.114 0.000 2.358 181 V HA -0.215 3.904 4.120 -0.002 0.000 0.246 181 V C 2.765 178.840 176.094 -0.032 0.000 1.047 181 V CA 1.575 63.788 62.300 -0.146 0.000 1.035 181 V CB -1.297 30.409 31.823 -0.194 0.000 0.658 181 V HN 0.672 nan 8.190 nan 0.000 0.452 182 A N -0.410 122.423 122.820 0.021 0.000 1.940 182 A HA -0.232 4.087 4.320 -0.002 0.000 0.219 182 A C 2.165 179.829 177.584 0.134 0.000 1.176 182 A CA 1.849 53.987 52.037 0.168 0.000 0.631 182 A CB -0.467 18.606 19.000 0.122 0.000 0.814 182 A HN 0.490 nan 8.150 nan 0.000 0.446 183 E N -0.256 119.982 120.200 0.063 0.000 2.051 183 E HA -0.160 4.189 4.350 -0.002 0.000 0.192 183 E C 2.106 178.699 176.600 -0.013 0.000 0.991 183 E CA 1.359 57.785 56.400 0.043 0.000 0.799 183 E CB -0.469 29.264 29.700 0.055 0.000 0.748 183 E HN 0.699 nan 8.360 nan 0.000 0.449 184 M N -0.246 119.296 119.600 -0.097 0.000 2.108 184 M HA -0.163 4.315 4.480 -0.002 0.000 0.261 184 M C 2.268 178.525 176.300 -0.072 0.000 1.066 184 M CA 1.625 56.856 55.300 -0.115 0.000 1.107 184 M CB -0.331 32.163 32.600 -0.176 0.000 1.356 184 M HN 0.102 nan 8.290 nan 0.000 0.406 185 A N -0.153 122.658 122.820 -0.014 0.000 1.908 185 A HA -0.261 4.057 4.320 -0.002 0.000 0.218 185 A C 1.967 179.514 177.584 -0.060 0.000 1.181 185 A CA 2.079 54.066 52.037 -0.083 0.000 0.627 185 A CB -0.799 18.135 19.000 -0.110 0.000 0.818 185 A HN 0.494 nan 8.150 nan 0.000 0.445 186 Q N -0.086 119.733 119.800 0.031 0.000 2.124 186 Q HA -0.049 4.289 4.340 -0.002 0.000 0.202 186 Q C 1.903 177.902 176.000 -0.001 0.000 0.977 186 Q CA 2.139 57.973 55.803 0.051 0.000 0.850 186 Q CB -1.014 27.776 28.738 0.088 0.000 0.901 186 Q HN 0.502 nan 8.270 nan 0.000 0.429 187 G N -0.038 108.743 108.800 -0.032 0.000 2.462 187 G HA2 -0.155 3.803 3.960 -0.002 0.000 0.220 187 G HA3 -0.155 3.803 3.960 -0.002 0.000 0.220 187 G C 0.779 175.617 174.900 -0.102 0.000 1.121 187 G CA 0.802 45.867 45.100 -0.060 0.000 0.758 187 G HN 0.393 nan 8.290 nan 0.000 0.559 188 L N 0.002 121.143 121.223 -0.138 0.000 2.984 188 L HA 0.297 4.636 4.340 -0.002 0.000 0.246 188 L C 0.464 177.271 176.870 -0.105 0.000 1.268 188 L CA -0.272 54.456 54.840 -0.187 0.000 1.054 188 L CB -0.538 41.322 42.059 -0.331 0.000 1.393 188 L HN 0.259 nan 8.230 nan 0.000 0.532 189 N N 0.703 119.373 118.700 -0.048 0.000 2.708 189 N HA -0.299 4.439 4.740 -0.002 0.000 0.251 189 N C -0.042 175.476 175.510 0.013 0.000 1.123 189 N CA 0.732 53.783 53.050 0.002 0.000 0.739 189 N CB -1.127 37.373 38.487 0.022 0.000 1.113 189 N HN 0.590 nan 8.380 nan 0.000 0.561 190 N N -1.680 117.006 118.700 -0.024 0.000 2.714 190 N HA -0.211 4.527 4.740 -0.002 0.000 0.250 190 N C -0.408 175.038 175.510 -0.107 0.000 1.117 190 N CA 0.732 53.767 53.050 -0.024 0.000 0.719 190 N CB -0.199 38.430 38.487 0.237 0.000 1.081 190 N HN 0.297 nan 8.380 nan 0.000 0.557 191 K N 0.350 120.669 120.400 -0.134 0.000 2.440 191 K HA 0.208 4.527 4.320 -0.002 0.000 0.206 191 K C -0.096 176.393 176.600 -0.185 0.000 1.025 191 K CA 0.196 56.425 56.287 -0.096 0.000 1.135 191 K CB 0.457 33.000 32.500 0.071 0.000 0.856 191 K HN 0.302 nan 8.250 nan 0.000 0.502 192 V N -1.711 117.936 119.914 -0.445 0.000 2.540 192 V HA 0.526 4.644 4.120 -0.002 0.000 0.302 192 V C -0.302 175.137 176.094 -1.092 0.000 1.035 192 V CA -1.078 60.864 62.300 -0.597 0.000 0.873 192 V CB 2.220 33.703 31.823 -0.566 0.000 0.992 192 V HN -0.108 nan 8.190 nan 0.000 0.428 193 D N 2.820 122.723 120.400 -0.829 0.000 2.466 193 D HA 0.647 5.285 4.640 -0.002 0.000 0.262 193 D C -0.768 174.861 176.300 -1.119 0.000 1.177 193 D CA 0.163 53.654 54.000 -0.849 0.000 1.035 193 D CB 1.627 42.185 40.800 -0.404 0.000 1.105 193 D HN 0.540 nan 8.370 nan 0.000 0.551 194 F N -0.730 118.975 119.950 -0.408 0.000 2.603 194 F HA 0.504 5.030 4.527 -0.002 0.000 0.317 194 F C -0.295 175.220 175.800 -0.476 0.000 1.066 194 F CA -0.922 56.810 58.000 -0.447 0.000 0.941 194 F CB 1.462 40.069 39.000 -0.656 0.000 1.291 194 F HN -0.109 nan 8.300 nan 0.000 0.472 195 L N 2.453 123.532 121.223 -0.239 0.000 2.406 195 L HA 0.505 4.844 4.340 -0.002 0.000 0.272 195 L C -1.479 175.341 176.870 -0.082 0.000 0.980 195 L CA -0.515 54.229 54.840 -0.159 0.000 0.831 195 L CB 1.430 43.462 42.059 -0.045 0.000 1.253 195 L HN 0.378 nan 8.230 nan 0.000 0.406 196 F N 1.580 121.505 119.950 -0.041 0.000 2.450 196 F HA 0.428 4.953 4.527 -0.002 0.000 0.332 196 F C 0.300 175.463 175.800 -1.063 0.000 1.093 196 F CA -1.286 56.409 58.000 -0.508 0.000 1.003 196 F CB 1.492 39.997 39.000 -0.825 0.000 1.151 196 F HN 0.324 nan 8.300 nan 0.000 0.474 197 C N 4.619 123.145 119.300 -1.289 0.000 2.271 197 C HA 0.508 4.967 4.460 -0.002 0.000 0.323 197 C C 0.565 174.847 174.990 -1.179 0.000 1.245 197 C CA -0.617 57.340 59.018 -1.768 0.000 1.548 197 C CB -1.570 24.389 27.740 -2.969 0.000 2.214 197 C HN 0.781 nan 8.230 nan 0.000 0.477 198 F N 2.306 121.893 119.950 -0.606 0.000 2.727 198 F HA 0.189 4.715 4.527 -0.002 0.000 0.302 198 F C 2.018 177.632 175.800 -0.309 0.000 1.097 198 F CA 0.083 57.855 58.000 -0.380 0.000 1.330 198 F CB -0.001 38.819 39.000 -0.300 0.000 1.084 198 F HN 0.545 nan 8.300 nan 0.000 0.578 199 E N 0.013 120.086 120.200 -0.213 0.000 2.333 199 E HA -0.147 4.201 4.350 -0.002 0.000 0.198 199 E C 2.200 178.630 176.600 -0.284 0.000 1.007 199 E CA 1.185 57.511 56.400 -0.123 0.000 0.845 199 E CB -0.520 29.222 29.700 0.069 0.000 0.766 199 E HN 0.415 nan 8.360 nan 0.000 0.507 200 S N -0.339 115.031 115.700 -0.550 0.000 2.489 200 S HA 0.020 4.488 4.470 -0.002 0.000 0.228 200 S C 1.191 175.714 174.600 -0.129 0.000 0.995 200 S CA -0.045 57.851 58.200 -0.507 0.000 0.934 200 S CB -0.245 62.622 63.200 -0.554 0.000 0.771 200 S HN 0.090 nan 8.310 nan 0.000 0.522 201 M N 2.320 121.875 119.600 -0.075 0.000 2.350 201 M HA 0.197 4.675 4.480 -0.002 0.000 0.338 201 M C 1.078 177.382 176.300 0.006 0.000 1.559 201 M CA -0.075 55.214 55.300 -0.019 0.000 1.217 201 M CB 0.634 33.230 32.600 -0.007 0.000 1.808 201 M HN 0.204 nan 8.290 nan 0.000 0.458 202 K N 0.844 121.257 120.400 0.020 0.000 2.057 202 K HA -0.098 4.220 4.320 -0.002 0.000 0.207 202 K C 0.560 177.173 176.600 0.020 0.000 1.049 202 K CA 0.876 57.184 56.287 0.036 0.000 0.931 202 K CB 0.030 32.554 32.500 0.041 0.000 0.714 202 K HN 0.581 nan 8.250 nan 0.000 0.440 203 D N 1.208 121.611 120.400 0.006 0.000 2.336 203 D HA -0.019 4.619 4.640 -0.002 0.000 0.249 203 D C 0.798 177.087 176.300 -0.018 0.000 1.213 203 D CA 0.119 54.116 54.000 -0.005 0.000 0.870 203 D CB 1.081 41.876 40.800 -0.009 0.000 1.076 203 D HN 0.022 nan 8.370 nan 0.000 0.483 204 Q N 2.715 122.506 119.800 -0.015 0.000 2.170 204 Q HA -0.136 4.202 4.340 -0.002 0.000 0.203 204 Q C 1.306 177.279 176.000 -0.046 0.000 0.976 204 Q CA 0.918 56.705 55.803 -0.028 0.000 0.858 204 Q CB 0.211 28.941 28.738 -0.015 0.000 0.907 204 Q HN 0.624 nan 8.270 nan 0.000 0.433 205 E N 0.673 120.850 120.200 -0.038 0.000 2.107 205 E HA -0.080 4.269 4.350 -0.002 0.000 0.191 205 E C 1.633 178.197 176.600 -0.060 0.000 0.982 205 E CA 0.419 56.792 56.400 -0.046 0.000 0.809 205 E CB 0.073 29.753 29.700 -0.034 0.000 0.756 205 E HN 0.320 nan 8.360 nan 0.000 0.459 206 N N 1.159 119.827 118.700 -0.055 0.000 2.084 206 N HA -0.152 4.587 4.740 -0.002 0.000 0.190 206 N C 1.706 177.159 175.510 -0.095 0.000 1.030 206 N CA 0.869 53.882 53.050 -0.061 0.000 0.849 206 N CB -0.287 38.176 38.487 -0.041 0.000 1.012 206 N HN 0.148 nan 8.380 nan 0.000 0.423 207 K N 1.404 121.741 120.400 -0.106 0.000 2.032 207 K HA -0.184 4.134 4.320 -0.002 0.000 0.209 207 K C 1.951 178.397 176.600 -0.256 0.000 1.048 207 K CA 1.435 57.609 56.287 -0.189 0.000 0.927 207 K CB -0.079 32.327 32.500 -0.156 0.000 0.712 207 K HN 0.059 nan 8.250 nan 0.000 0.441 208 K N 0.280 120.575 120.400 -0.175 0.000 2.009 208 K HA -0.156 4.162 4.320 -0.002 0.000 0.210 208 K C 2.257 178.775 176.600 -0.136 0.000 1.049 208 K CA 1.929 58.125 56.287 -0.153 0.000 0.929 208 K CB -0.338 32.106 32.500 -0.094 0.000 0.714 208 K HN 0.071 nan 8.250 nan 0.000 0.440 209 S N 0.380 116.012 115.700 -0.113 0.000 2.370 209 S HA -0.152 4.316 4.470 -0.002 0.000 0.226 209 S C 1.885 176.414 174.600 -0.117 0.000 1.033 209 S CA 1.335 59.474 58.200 -0.101 0.000 1.011 209 S CB -0.373 62.772 63.200 -0.091 0.000 0.852 209 S HN 0.394 nan 8.310 nan 0.000 0.457 210 L N 1.489 122.629 121.223 -0.138 0.000 1.994 210 L HA 0.000 4.339 4.340 -0.002 0.000 0.208 210 L C 2.306 179.127 176.870 -0.081 0.000 1.071 210 L CA 2.103 56.873 54.840 -0.117 0.000 0.745 210 L CB -0.681 41.311 42.059 -0.112 0.000 0.892 210 L HN 0.375 nan 8.230 nan 0.000 0.431 211 M N -0.975 118.486 119.600 -0.232 0.000 2.149 211 M HA -0.225 4.253 4.480 -0.002 0.000 0.261 211 M C 2.246 178.616 176.300 0.116 0.000 1.064 211 M CA 1.958 57.163 55.300 -0.158 0.000 1.102 211 M CB -0.472 31.833 32.600 -0.492 0.000 1.369 211 M HN 0.300 nan 8.290 nan 0.000 0.408 212 I N 0.048 120.628 120.570 0.017 0.000 2.353 212 I HA -0.245 3.924 4.170 -0.002 0.000 0.248 212 I C 1.987 178.117 176.117 0.022 0.000 1.119 212 I CA 0.812 62.133 61.300 0.034 0.000 1.417 212 I CB -0.549 37.443 38.000 -0.013 0.000 1.078 212 I HN 0.312 nan 8.210 nan 0.000 0.421 213 N N 0.862 119.555 118.700 -0.012 0.000 2.120 213 N HA -0.200 4.538 4.740 -0.002 0.000 0.188 213 N C 1.746 177.279 175.510 0.039 0.000 1.024 213 N CA 1.330 54.345 53.050 -0.059 0.000 0.852 213 N CB -0.498 37.862 38.487 -0.212 0.000 1.003 213 N HN 0.221 nan 8.380 nan 0.000 0.424 214 F N 1.838 121.786 119.950 -0.003 0.000 2.146 214 F HA -0.143 4.383 4.527 -0.003 0.000 0.298 214 F C 2.162 177.955 175.800 -0.012 0.000 1.096 214 F CA 1.358 59.404 58.000 0.078 0.000 1.275 214 F CB -0.664 38.428 39.000 0.153 0.000 1.008 214 F HN 0.039 nan 8.300 nan 0.000 0.480 215 D N -0.187 120.188 120.400 -0.042 0.000 2.106 215 D HA -0.241 4.398 4.640 -0.002 0.000 0.191 215 D C 2.139 178.318 176.300 -0.203 0.000 0.997 215 D CA 1.998 55.881 54.000 -0.195 0.000 0.834 215 D CB -0.087 40.705 40.800 -0.014 0.000 0.956 215 D HN 0.267 nan 8.370 nan 0.000 0.448 216 K N -0.260 120.074 120.400 -0.110 0.000 2.057 216 K HA -0.148 4.171 4.320 -0.002 0.000 0.207 216 K C 2.403 178.947 176.600 -0.094 0.000 1.049 216 K CA 0.880 57.116 56.287 -0.084 0.000 0.931 216 K CB -0.137 32.332 32.500 -0.052 0.000 0.714 216 K HN 0.107 nan 8.250 nan 0.000 0.440 217 R N 0.960 121.391 120.500 -0.115 0.000 2.081 217 R HA -0.114 4.225 4.340 -0.002 0.000 0.235 217 R C 2.064 178.283 176.300 -0.136 0.000 1.131 217 R CA 1.173 57.227 56.100 -0.077 0.000 0.960 217 R CB -0.126 30.177 30.300 0.004 0.000 0.856 217 R HN -0.015 nan 8.270 nan 0.000 0.436 218 V N 1.153 120.845 119.914 -0.369 0.000 2.358 218 V HA -0.231 3.888 4.120 -0.002 0.000 0.246 218 V C 2.309 178.353 176.094 -0.083 0.000 1.047 218 V CA 1.719 63.819 62.300 -0.333 0.000 1.035 218 V CB -0.304 31.116 31.823 -0.671 0.000 0.658 218 V HN 0.323 nan 8.190 nan 0.000 0.452 219 I N 0.388 120.894 120.570 -0.107 0.000 2.226 219 I HA -0.216 3.952 4.170 -0.002 0.000 0.245 219 I C 2.365 178.483 176.117 0.001 0.000 1.100 219 I CA 1.344 62.621 61.300 -0.038 0.000 1.374 219 I CB -0.446 37.524 38.000 -0.051 0.000 1.057 219 I HN 0.351 nan 8.210 nan 0.000 0.413 220 N N 0.157 118.859 118.700 0.003 0.000 2.106 220 N HA -0.233 4.505 4.740 -0.002 0.000 0.188 220 N C 1.842 177.384 175.510 0.053 0.000 1.029 220 N CA 1.353 54.413 53.050 0.016 0.000 0.848 220 N CB -0.565 37.931 38.487 0.014 0.000 1.007 220 N HN 0.367 nan 8.380 nan 0.000 0.423 221 Y N 2.169 122.460 120.300 -0.016 0.000 2.128 221 Y HA -0.163 4.386 4.550 -0.003 0.000 0.284 221 Y C 2.418 178.372 175.900 0.090 0.000 1.154 221 Y CA 1.674 59.812 58.100 0.063 0.000 1.149 221 Y CB -0.071 38.411 38.460 0.038 0.000 0.976 221 Y HN -0.040 nan 8.280 nan 0.000 0.505 222 R N -0.018 120.601 120.500 0.198 0.000 2.091 222 R HA -0.185 4.154 4.340 -0.002 0.000 0.238 222 R C 2.270 178.567 176.300 -0.004 0.000 1.136 222 R CA 1.935 58.102 56.100 0.112 0.000 0.959 222 R CB -0.257 30.109 30.300 0.109 0.000 0.856 222 R HN 0.210 nan 8.270 nan 0.000 0.437 223 K N 0.507 120.890 120.400 -0.028 0.000 2.026 223 K HA -0.152 4.166 4.320 -0.002 0.000 0.208 223 K C 1.996 178.507 176.600 -0.149 0.000 1.048 223 K CA 1.282 57.528 56.287 -0.068 0.000 0.929 223 K CB -0.013 32.456 32.500 -0.052 0.000 0.713 223 K HN 0.147 nan 8.250 nan 0.000 0.439 224 E N -0.300 119.757 120.200 -0.238 0.000 2.110 224 E HA -0.189 4.159 4.350 -0.002 0.000 0.193 224 E C 1.102 177.284 176.600 -0.696 0.000 0.988 224 E CA 1.031 57.165 56.400 -0.443 0.000 0.804 224 E CB 0.136 29.537 29.700 -0.498 0.000 0.745 224 E HN 0.459 nan 8.360 nan 0.000 0.458 225 H N -0.090 118.810 119.070 -0.283 0.000 2.551 225 H HA 0.130 4.685 4.556 -0.002 0.000 0.271 225 H C 0.047 175.285 175.328 -0.151 0.000 0.984 225 H CA 0.142 56.028 56.048 -0.269 0.000 1.164 225 H CB 0.371 29.865 29.762 -0.447 0.000 1.437 225 H HN 0.168 nan 8.280 nan 0.000 0.550 226 N N 0.894 119.549 118.700 -0.075 0.000 2.740 226 N HA -0.177 4.562 4.740 -0.002 0.000 0.248 226 N C 0.847 176.360 175.510 0.004 0.000 1.062 226 N CA 0.351 53.381 53.050 -0.033 0.000 0.704 226 N CB -1.547 36.921 38.487 -0.031 0.000 0.968 226 N HN 0.415 nan 8.380 nan 0.000 0.547 227 L N -0.655 120.579 121.223 0.019 0.000 2.354 227 L HA 0.030 4.369 4.340 -0.002 0.000 0.212 227 L C 1.674 178.572 176.870 0.048 0.000 1.091 227 L CA 0.250 55.119 54.840 0.048 0.000 0.828 227 L CB -0.190 41.917 42.059 0.081 0.000 0.973 227 L HN 0.356 nan 8.230 nan 0.000 0.461 228 N N 0.000 118.721 118.700 0.035 0.000 1.763 228 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 228 N CA 0.000 53.070 53.050 0.033 0.000 0.885 228 N CB 0.000 38.505 38.487 0.030 0.000 1.341 228 N HN 0.000 nan 8.380 nan 0.000 0.667