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 1nbm_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATLKDITRRL KSIKNIQKIT KSMKMVAAAK YARAERELKP ARVYXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXLCGA IHSSVAKQMK XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXLA NIIYYSLKES TTSEQSARMT AMDNASKNAS EMIDKLTLTF DATA SEQUENCE NRTRQAVITK ELIEIISGAA AL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.575 177.584 -0.015 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.831 2 T N 2.648 117.201 114.554 -0.002 0.000 2.879 2 T HA 0.449 4.799 4.350 0.000 0.000 0.290 2 T C 1.378 176.088 174.700 0.016 0.000 0.993 2 T CA -0.559 61.538 62.100 -0.005 0.000 0.975 2 T CB 1.114 69.986 68.868 0.007 0.000 0.981 2 T HN 0.553 nan 8.240 nan 0.000 0.439 3 L N 1.744 122.953 121.223 -0.023 0.000 2.051 3 L HA -0.206 4.134 4.340 0.000 0.000 0.214 3 L C 2.538 179.513 176.870 0.176 0.000 1.076 3 L CA 1.277 56.132 54.840 0.025 0.000 0.758 3 L CB -0.425 41.574 42.059 -0.100 0.000 0.890 3 L HN 0.538 nan 8.230 nan 0.000 0.433 4 K N -0.064 120.393 120.400 0.095 0.000 2.063 4 K HA -0.165 4.155 4.320 0.000 0.000 0.208 4 K C 1.689 178.337 176.600 0.081 0.000 1.048 4 K CA 1.451 57.790 56.287 0.086 0.000 0.928 4 K CB -0.589 31.940 32.500 0.048 0.000 0.713 4 K HN 0.383 nan 8.250 nan 0.000 0.442 5 D N 0.763 121.204 120.400 0.069 0.000 2.123 5 D HA -0.041 4.599 4.640 0.000 0.000 0.200 5 D C 2.151 178.497 176.300 0.077 0.000 0.976 5 D CA 0.707 54.741 54.000 0.057 0.000 0.831 5 D CB -0.250 40.574 40.800 0.040 0.000 0.974 5 D HN 0.160 nan 8.370 nan 0.000 0.469 6 I N 1.086 121.730 120.570 0.125 0.000 2.163 6 I HA -0.250 3.920 4.170 0.000 0.000 0.243 6 I C 2.286 178.476 176.117 0.123 0.000 1.085 6 I CA 1.146 62.546 61.300 0.167 0.000 1.347 6 I CB -0.566 37.630 38.000 0.327 0.000 1.044 6 I HN -0.031 nan 8.210 nan 0.000 0.408 7 T N 0.350 114.989 114.554 0.142 0.000 2.720 7 T HA -0.239 4.111 4.350 0.000 0.000 0.268 7 T C 1.996 176.691 174.700 -0.009 0.000 1.037 7 T CA 1.497 63.600 62.100 0.005 0.000 1.144 7 T CB -0.330 68.569 68.868 0.051 0.000 0.864 7 T HN 0.321 nan 8.240 nan 0.000 0.444 8 R N 0.862 121.375 120.500 0.022 0.000 2.070 8 R HA -0.036 4.304 4.340 0.000 0.000 0.233 8 R C 2.647 178.948 176.300 0.001 0.000 1.137 8 R CA 1.379 57.485 56.100 0.010 0.000 0.945 8 R CB -0.098 30.213 30.300 0.019 0.000 0.845 8 R HN 0.286 nan 8.270 nan 0.000 0.430 9 R N 0.240 120.747 120.500 0.011 0.000 2.096 9 R HA -0.116 4.224 4.340 0.000 0.000 0.235 9 R C 2.435 178.730 176.300 -0.009 0.000 1.127 9 R CA 1.382 57.486 56.100 0.006 0.000 0.968 9 R CB -0.360 29.950 30.300 0.017 0.000 0.861 9 R HN 0.293 nan 8.270 nan 0.000 0.440 10 L N 0.884 122.093 121.223 -0.022 0.000 1.989 10 L HA -0.242 4.098 4.340 0.000 0.000 0.211 10 L C 2.352 179.192 176.870 -0.050 0.000 1.071 10 L CA 1.666 56.475 54.840 -0.051 0.000 0.749 10 L CB -0.313 41.679 42.059 -0.111 0.000 0.890 10 L HN 0.151 nan 8.230 nan 0.000 0.431 11 K N -0.276 120.094 120.400 -0.048 0.000 2.032 11 K HA -0.183 4.137 4.320 0.000 0.000 0.209 11 K C 2.316 178.900 176.600 -0.027 0.000 1.048 11 K CA 1.843 58.106 56.287 -0.040 0.000 0.927 11 K CB -0.331 32.149 32.500 -0.034 0.000 0.712 11 K HN 0.415 nan 8.250 nan 0.000 0.441 12 S N 1.603 117.291 115.700 -0.019 0.000 2.353 12 S HA -0.169 4.301 4.470 0.000 0.000 0.222 12 S C 2.099 176.690 174.600 -0.014 0.000 1.035 12 S CA 1.259 59.451 58.200 -0.013 0.000 1.025 12 S CB -0.792 62.404 63.200 -0.008 0.000 0.902 12 S HN 0.225 nan 8.310 nan 0.000 0.440 13 I N 1.883 122.444 120.570 -0.015 0.000 2.361 13 I HA -0.162 4.008 4.170 0.000 0.000 0.251 13 I C 2.676 178.782 176.117 -0.018 0.000 1.133 13 I CA 1.314 62.605 61.300 -0.014 0.000 1.413 13 I CB -0.344 37.648 38.000 -0.013 0.000 1.073 13 I HN 0.308 nan 8.210 nan 0.000 0.424 14 K N 0.791 121.176 120.400 -0.024 0.000 2.097 14 K HA -0.127 4.193 4.320 0.000 0.000 0.205 14 K C 1.791 178.379 176.600 -0.021 0.000 1.050 14 K CA 1.542 57.813 56.287 -0.026 0.000 0.938 14 K CB -0.225 32.254 32.500 -0.035 0.000 0.718 14 K HN 0.373 nan 8.250 nan 0.000 0.442 15 N N 0.933 119.622 118.700 -0.019 0.000 2.058 15 N HA -0.117 4.623 4.740 0.000 0.000 0.191 15 N C 1.804 177.307 175.510 -0.013 0.000 1.037 15 N CA 1.171 54.212 53.050 -0.015 0.000 0.848 15 N CB -0.107 38.373 38.487 -0.013 0.000 1.021 15 N HN 0.047 nan 8.380 nan 0.000 0.422 16 I N 0.872 121.435 120.570 -0.012 0.000 2.248 16 I HA -0.310 3.860 4.170 0.000 0.000 0.248 16 I C 2.653 178.763 176.117 -0.012 0.000 1.107 16 I CA 1.009 62.303 61.300 -0.011 0.000 1.373 16 I CB -0.332 37.662 38.000 -0.010 0.000 1.055 16 I HN 0.331 nan 8.210 nan 0.000 0.418 17 Q N 1.717 121.509 119.800 -0.013 0.000 2.002 17 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 17 Q C 2.161 178.154 176.000 -0.013 0.000 0.988 17 Q CA 1.913 57.707 55.803 -0.014 0.000 0.843 17 Q CB -0.064 28.665 28.738 -0.016 0.000 0.908 17 Q HN 0.512 nan 8.270 nan 0.000 0.420 18 K N 0.047 120.439 120.400 -0.013 0.000 2.009 18 K HA -0.127 4.193 4.320 0.000 0.000 0.210 18 K C 2.356 178.950 176.600 -0.010 0.000 1.049 18 K CA 1.572 57.852 56.287 -0.011 0.000 0.929 18 K CB -0.331 32.163 32.500 -0.011 0.000 0.714 18 K HN 0.203 nan 8.250 nan 0.000 0.440 19 I N 1.225 121.789 120.570 -0.009 0.000 2.091 19 I HA -0.339 3.831 4.170 0.000 0.000 0.239 19 I C 2.355 178.466 176.117 -0.009 0.000 1.061 19 I CA 1.621 62.916 61.300 -0.008 0.000 1.317 19 I CB -0.749 37.246 38.000 -0.008 0.000 1.031 19 I HN 0.234 nan 8.210 nan 0.000 0.401 20 T N 0.348 114.896 114.554 -0.011 0.000 2.684 20 T HA -0.269 4.081 4.350 0.000 0.000 0.267 20 T C 1.929 176.622 174.700 -0.013 0.000 1.036 20 T CA 1.708 63.800 62.100 -0.013 0.000 1.148 20 T CB -0.275 68.585 68.868 -0.014 0.000 0.863 20 T HN 0.292 nan 8.240 nan 0.000 0.436 21 K N 0.606 120.999 120.400 -0.012 0.000 2.103 21 K HA -0.124 4.196 4.320 0.000 0.000 0.207 21 K C 2.667 179.263 176.600 -0.008 0.000 1.048 21 K CA 1.470 57.751 56.287 -0.010 0.000 0.930 21 K CB -0.271 32.224 32.500 -0.009 0.000 0.716 21 K HN 0.224 nan 8.250 nan 0.000 0.444 22 S N 0.495 116.191 115.700 -0.007 0.000 2.343 22 S HA -0.150 4.320 4.470 0.000 0.000 0.219 22 S C 1.978 176.576 174.600 -0.004 0.000 1.033 22 S CA 1.548 59.745 58.200 -0.004 0.000 1.014 22 S CB -0.181 63.016 63.200 -0.004 0.000 0.915 22 S HN 0.320 nan 8.310 nan 0.000 0.435 23 M N 1.252 120.848 119.600 -0.006 0.000 2.144 23 M HA -0.183 4.297 4.480 0.000 0.000 0.260 23 M C 2.333 178.628 176.300 -0.008 0.000 1.067 23 M CA 1.811 57.108 55.300 -0.006 0.000 1.095 23 M CB -0.474 32.121 32.600 -0.009 0.000 1.365 23 M HN 0.374 nan 8.290 nan 0.000 0.406 24 K N 0.832 121.225 120.400 -0.011 0.000 2.009 24 K HA -0.190 4.130 4.320 0.000 0.000 0.210 24 K C 1.876 178.473 176.600 -0.004 0.000 1.049 24 K CA 1.721 57.999 56.287 -0.015 0.000 0.929 24 K CB -0.107 32.382 32.500 -0.017 0.000 0.714 24 K HN 0.312 nan 8.250 nan 0.000 0.440 25 M N 0.551 120.152 119.600 0.002 0.000 2.175 25 M HA -0.149 4.331 4.480 0.000 0.000 0.264 25 M C 2.199 178.509 176.300 0.017 0.000 1.063 25 M CA 1.111 56.418 55.300 0.011 0.000 1.119 25 M CB -0.080 32.525 32.600 0.008 0.000 1.377 25 M HN 0.022 nan 8.290 nan 0.000 0.415 26 V N 0.561 120.482 119.914 0.011 0.000 2.255 26 V HA -0.282 3.838 4.120 0.000 0.000 0.247 26 V C 2.644 178.752 176.094 0.022 0.000 1.051 26 V CA 2.194 64.502 62.300 0.014 0.000 1.018 26 V CB -1.293 30.535 31.823 0.008 0.000 0.641 26 V HN 0.526 nan 8.190 nan 0.000 0.445 27 A N -0.133 122.698 122.820 0.018 0.000 1.933 27 A HA -0.111 4.209 4.320 0.000 0.000 0.218 27 A C 2.417 180.039 177.584 0.063 0.000 1.175 27 A CA 2.120 54.173 52.037 0.026 0.000 0.628 27 A CB -0.817 18.182 19.000 -0.002 0.000 0.814 27 A HN 0.597 nan 8.150 nan 0.000 0.444 28 A N -0.073 122.782 122.820 0.058 0.000 1.908 28 A HA 0.123 4.443 4.320 0.000 0.000 0.218 28 A C 2.503 180.166 177.584 0.131 0.000 1.181 28 A CA 2.155 54.260 52.037 0.114 0.000 0.627 28 A CB -1.015 18.029 19.000 0.072 0.000 0.818 28 A HN 1.081 nan 8.150 nan 0.000 0.445 29 A N -0.165 122.697 122.820 0.071 0.000 1.902 29 A HA -0.174 4.146 4.320 0.000 0.000 0.217 29 A C 2.118 179.727 177.584 0.042 0.000 1.181 29 A CA 1.837 53.901 52.037 0.045 0.000 0.623 29 A CB -0.413 18.604 19.000 0.027 0.000 0.818 29 A HN 0.571 nan 8.150 nan 0.000 0.443 30 K N -1.723 118.710 120.400 0.056 0.000 2.025 30 K HA -0.141 4.179 4.320 0.000 0.000 0.207 30 K C 2.012 178.652 176.600 0.066 0.000 1.049 30 K CA 1.573 57.888 56.287 0.047 0.000 0.933 30 K CB -0.420 32.108 32.500 0.047 0.000 0.714 30 K HN 0.580 nan 8.250 nan 0.000 0.438 31 Y N 1.928 122.217 120.300 -0.018 0.000 2.207 31 Y HA -0.253 4.297 4.550 0.000 0.000 0.287 31 Y C 2.144 178.035 175.900 -0.016 0.000 1.156 31 Y CA 1.101 59.189 58.100 -0.020 0.000 1.182 31 Y CB -0.510 37.938 38.460 -0.021 0.000 0.979 31 Y HN 0.055 nan 8.280 nan 0.000 0.521 32 A N 0.831 123.565 122.820 -0.143 0.000 1.865 32 A HA -0.226 4.094 4.320 0.000 0.000 0.217 32 A C 2.364 179.829 177.584 -0.198 0.000 1.191 32 A CA 2.095 54.001 52.037 -0.218 0.000 0.623 32 A CB -0.672 18.287 19.000 -0.068 0.000 0.826 32 A HN 0.555 nan 8.150 nan 0.000 0.444 33 R N -0.642 119.793 120.500 -0.108 0.000 2.075 33 R HA -0.030 4.310 4.340 0.000 0.000 0.232 33 R C 2.539 178.780 176.300 -0.097 0.000 1.126 33 R CA 1.152 57.205 56.100 -0.078 0.000 0.963 33 R CB -0.526 29.752 30.300 -0.037 0.000 0.858 33 R HN 0.511 nan 8.270 nan 0.000 0.435 34 A N 1.402 124.158 122.820 -0.106 0.000 1.883 34 A HA -0.264 4.056 4.320 0.000 0.000 0.217 34 A C 2.074 179.572 177.584 -0.143 0.000 1.186 34 A CA 1.722 53.702 52.037 -0.095 0.000 0.624 34 A CB -0.570 18.407 19.000 -0.038 0.000 0.822 34 A HN 0.442 nan 8.150 nan 0.000 0.444 35 E N -0.427 119.600 120.200 -0.287 0.000 2.118 35 E HA -0.246 4.104 4.350 0.000 0.000 0.195 35 E C 2.248 178.758 176.600 -0.150 0.000 0.992 35 E CA 1.345 57.575 56.400 -0.283 0.000 0.804 35 E CB -0.073 29.323 29.700 -0.506 0.000 0.741 35 E HN 0.641 nan 8.360 nan 0.000 0.458 36 R N 0.122 120.544 120.500 -0.131 0.000 2.073 36 R HA -0.053 4.287 4.340 0.000 0.000 0.229 36 R C 2.228 178.510 176.300 -0.031 0.000 1.120 36 R CA 1.369 57.428 56.100 -0.069 0.000 0.967 36 R CB -0.101 30.163 30.300 -0.060 0.000 0.862 36 R HN 0.219 nan 8.270 nan 0.000 0.436 37 E N 0.746 120.927 120.200 -0.031 0.000 2.409 37 E HA -0.152 4.198 4.350 0.000 0.000 0.198 37 E C 1.695 178.303 176.600 0.014 0.000 1.024 37 E CA 0.310 56.713 56.400 0.005 0.000 0.861 37 E CB 0.017 29.713 29.700 -0.007 0.000 0.788 37 E HN 0.107 nan 8.360 nan 0.000 0.521 38 L N 1.363 122.577 121.223 -0.016 0.000 2.083 38 L HA -0.208 4.132 4.340 0.000 0.000 0.209 38 L C 1.825 178.723 176.870 0.048 0.000 1.083 38 L CA 1.678 56.514 54.840 -0.006 0.000 0.752 38 L CB -0.071 41.972 42.059 -0.026 0.000 0.899 38 L HN -0.111 nan 8.230 nan 0.000 0.433 39 K N 0.063 120.490 120.400 0.045 0.000 1.973 39 K HA -0.066 4.254 4.320 0.000 0.000 0.212 39 K C 0.090 176.754 176.600 0.108 0.000 1.047 39 K CA 1.800 58.125 56.287 0.063 0.000 0.937 39 K CB -2.139 30.382 32.500 0.036 0.000 0.721 39 K HN 0.301 nan 8.250 nan 0.000 0.440 40 P HA -0.074 nan 4.420 nan 0.000 0.220 40 P C 1.134 178.661 177.300 0.378 0.000 1.148 40 P CA 1.492 64.707 63.100 0.192 0.000 0.803 40 P CB -0.022 31.789 31.700 0.186 0.000 0.782 41 A N 0.222 123.251 122.820 0.349 0.000 1.898 41 A HA -0.157 4.163 4.320 0.000 0.000 0.216 41 A C 2.002 179.915 177.584 0.549 0.000 1.181 41 A CA 1.258 53.576 52.037 0.468 0.000 0.620 41 A CB -0.943 18.105 19.000 0.080 0.000 0.819 41 A HN 0.108 nan 8.150 nan 0.000 0.442 42 R N -0.359 120.358 120.500 0.361 0.000 2.346 42 R HA 0.157 4.497 4.340 0.000 0.000 0.225 42 R C 0.929 177.373 176.300 0.240 0.000 0.987 42 R CA 0.190 56.511 56.100 0.369 0.000 1.106 42 R CB -0.028 30.443 30.300 0.285 0.000 1.090 42 R HN 0.383 nan 8.270 nan 0.000 0.502 43 V N -0.090 119.960 119.914 0.226 0.000 3.052 43 V HA -0.049 4.071 4.120 0.000 0.000 0.254 43 V C 0.627 176.667 176.094 -0.090 0.000 1.100 43 V CA 0.987 63.291 62.300 0.005 0.000 1.112 43 V CB -0.294 31.453 31.823 -0.125 0.000 0.738 43 V HN 0.132 nan 8.190 nan 0.000 0.469 78 C N 1.582 120.811 119.300 -0.118 0.000 3.304 78 C HA 0.754 5.214 4.460 0.000 0.000 0.264 78 C C 1.336 176.215 174.990 -0.184 0.000 2.233 78 C CA -0.129 58.793 59.018 -0.160 0.000 1.661 78 C CB -0.374 27.224 27.740 -0.236 0.000 3.383 78 C HN 1.604 nan 8.230 nan 0.000 0.427 79 G N 1.505 110.224 108.800 -0.134 0.000 2.645 79 G HA2 0.199 4.159 3.960 0.000 0.000 0.239 79 G HA3 0.199 4.159 3.960 0.000 0.000 0.239 79 G C 0.005 174.827 174.900 -0.130 0.000 1.331 79 G CA -0.014 45.017 45.100 -0.115 0.000 0.890 79 G HN 1.598 nan 8.290 nan 0.000 0.572 80 A N -0.261 122.501 122.820 -0.098 0.000 2.922 80 A HA 0.631 4.951 4.320 0.000 0.000 0.298 80 A C 1.168 178.698 177.584 -0.090 0.000 1.588 80 A CA 0.172 52.161 52.037 -0.078 0.000 1.288 80 A CB -0.375 18.596 19.000 -0.048 0.000 1.130 80 A HN 0.728 nan 8.150 nan 0.000 0.557 81 I N -0.217 120.266 120.570 -0.145 0.000 3.518 81 I HA 0.037 4.207 4.170 0.000 0.000 0.260 81 I C 1.931 178.033 176.117 -0.026 0.000 1.148 81 I CA 1.022 62.247 61.300 -0.125 0.000 1.440 81 I CB -1.408 36.458 38.000 -0.224 0.000 1.485 81 I HN 0.758 nan 8.210 nan 0.000 0.456 82 H N 1.342 120.402 119.070 -0.017 0.000 2.270 82 H HA -0.134 4.422 4.556 0.000 0.000 0.299 82 H C 2.468 177.789 175.328 -0.011 0.000 1.077 82 H CA 1.948 57.988 56.048 -0.014 0.000 1.294 82 H CB 0.023 29.777 29.762 -0.013 0.000 1.371 82 H HN 0.308 nan 8.280 nan 0.000 0.491 83 S N 0.715 116.482 115.700 0.113 0.000 2.359 83 S HA -0.221 4.249 4.470 0.000 0.000 0.224 83 S C 2.294 176.914 174.600 0.034 0.000 1.035 83 S CA 1.423 59.657 58.200 0.056 0.000 1.018 83 S CB -0.620 62.598 63.200 0.030 0.000 0.876 83 S HN 0.278 nan 8.310 nan 0.000 0.448 84 S N 2.068 117.780 115.700 0.020 0.000 2.359 84 S HA -0.136 4.334 4.470 0.000 0.000 0.223 84 S C 2.207 176.818 174.600 0.018 0.000 1.039 84 S CA 1.745 59.951 58.200 0.010 0.000 1.042 84 S CB -1.033 62.165 63.200 -0.004 0.000 0.915 84 S HN 0.790 nan 8.310 nan 0.000 0.439 85 V N -0.038 119.893 119.914 0.029 0.000 2.871 85 V HA 0.203 4.323 4.120 0.000 0.000 0.256 85 V C 2.183 178.293 176.094 0.028 0.000 1.082 85 V CA 1.079 63.396 62.300 0.029 0.000 1.105 85 V CB -1.284 30.560 31.823 0.035 0.000 0.713 85 V HN 0.409 nan 8.190 nan 0.000 0.473 86 A N 1.042 123.882 122.820 0.034 0.000 1.898 86 A HA -0.057 4.263 4.320 0.000 0.000 0.216 86 A C 1.931 179.525 177.584 0.017 0.000 1.181 86 A CA 1.442 53.494 52.037 0.025 0.000 0.620 86 A CB -0.496 18.522 19.000 0.030 0.000 0.819 86 A HN 0.624 nan 8.150 nan 0.000 0.442 87 K N -0.319 120.091 120.400 0.017 0.000 3.277 87 K HA 0.130 4.450 4.320 0.000 0.000 0.280 87 K C 0.565 177.172 176.600 0.011 0.000 1.182 87 K CA 0.417 56.711 56.287 0.012 0.000 1.219 87 K CB -0.042 32.464 32.500 0.010 0.000 1.373 87 K HN 0.688 nan 8.250 nan 0.000 0.392 88 Q N -0.659 119.148 119.800 0.012 0.000 1.786 88 Q HA 0.087 4.427 4.340 0.000 0.000 0.175 88 Q C 1.400 177.407 176.000 0.012 0.000 0.661 88 Q CA -0.027 55.783 55.803 0.012 0.000 0.747 88 Q CB 0.033 28.779 28.738 0.013 0.000 1.206 88 Q HN 0.393 nan 8.270 nan 0.000 0.386 89 M N 0.751 120.358 119.600 0.012 0.000 2.200 89 M HA 0.101 4.581 4.480 0.000 0.000 0.265 89 M C 0.494 176.799 176.300 0.007 0.000 1.066 89 M CA 1.267 56.573 55.300 0.010 0.000 1.127 89 M CB 0.438 33.043 32.600 0.009 0.000 1.379 89 M HN -0.027 nan 8.290 nan 0.000 0.420 210 A N 0.782 123.617 122.820 0.025 0.000 1.940 210 A HA -0.320 4.000 4.320 0.000 0.000 0.221 210 A C 1.896 179.506 177.584 0.044 0.000 1.190 210 A CA 2.711 54.762 52.037 0.023 0.000 0.647 210 A CB -1.521 17.471 19.000 -0.012 0.000 0.821 210 A HN 0.776 nan 8.150 nan 0.000 0.457 211 N N -0.131 118.591 118.700 0.036 0.000 2.018 211 N HA -0.199 4.541 4.740 0.000 0.000 0.196 211 N C 1.701 177.299 175.510 0.147 0.000 1.043 211 N CA 2.192 55.284 53.050 0.071 0.000 0.856 211 N CB -0.235 38.289 38.487 0.062 0.000 1.042 211 N HN 0.389 nan 8.380 nan 0.000 0.423 212 I N 1.636 122.271 120.570 0.108 0.000 2.202 212 I HA -0.207 3.963 4.170 0.000 0.000 0.242 212 I C 2.480 178.710 176.117 0.188 0.000 1.091 212 I CA 0.692 62.079 61.300 0.144 0.000 1.368 212 I CB -1.255 36.797 38.000 0.086 0.000 1.058 212 I HN 0.228 nan 8.210 nan 0.000 0.410 213 I N 0.422 121.069 120.570 0.129 0.000 2.163 213 I HA -0.342 3.828 4.170 0.000 0.000 0.243 213 I C 2.713 178.899 176.117 0.116 0.000 1.085 213 I CA 1.744 63.104 61.300 0.101 0.000 1.347 213 I CB -1.613 36.430 38.000 0.071 0.000 1.044 213 I HN 0.239 nan 8.210 nan 0.000 0.408 214 Y N 0.768 121.070 120.300 0.004 0.000 2.181 214 Y HA -0.341 4.209 4.550 0.000 0.000 0.288 214 Y C 2.855 178.770 175.900 0.025 0.000 1.146 214 Y CA 1.708 59.785 58.100 -0.038 0.000 1.164 214 Y CB -0.654 37.714 38.460 -0.154 0.000 0.982 214 Y HN 0.147 nan 8.280 nan 0.000 0.515 215 Y N 1.156 121.500 120.300 0.073 0.000 2.049 215 Y HA -0.312 4.238 4.550 0.000 0.000 0.277 215 Y C 2.943 178.804 175.900 -0.066 0.000 1.143 215 Y CA 2.412 60.524 58.100 0.019 0.000 1.115 215 Y CB -1.121 37.396 38.460 0.094 0.000 0.975 215 Y HN 0.294 nan 8.280 nan 0.000 0.487 216 S N 0.063 115.758 115.700 -0.008 0.000 2.370 216 S HA -0.243 4.227 4.470 0.000 0.000 0.226 216 S C 2.025 176.535 174.600 -0.150 0.000 1.033 216 S CA 1.446 59.581 58.200 -0.108 0.000 1.011 216 S CB -1.277 61.934 63.200 0.018 0.000 0.852 216 S HN 0.430 nan 8.310 nan 0.000 0.457 217 L N 1.623 122.770 121.223 -0.127 0.000 2.042 217 L HA -0.041 4.300 4.340 0.000 0.000 0.210 217 L C 2.380 179.124 176.870 -0.210 0.000 1.076 217 L CA 1.834 56.588 54.840 -0.142 0.000 0.749 217 L CB -0.629 41.353 42.059 -0.127 0.000 0.893 217 L HN 0.130 nan 8.230 nan 0.000 0.432 218 K N -0.372 119.826 120.400 -0.337 0.000 2.148 218 K HA -0.084 4.236 4.320 0.000 0.000 0.204 218 K C 1.949 178.404 176.600 -0.242 0.000 1.050 218 K CA 0.872 56.957 56.287 -0.338 0.000 0.942 218 K CB -0.196 32.013 32.500 -0.485 0.000 0.724 218 K HN 0.415 nan 8.250 nan 0.000 0.446 219 E N 0.323 120.356 120.200 -0.278 0.000 2.158 219 E HA -0.071 4.279 4.350 0.000 0.000 0.191 219 E C 1.982 178.503 176.600 -0.132 0.000 0.982 219 E CA 0.501 56.764 56.400 -0.230 0.000 0.823 219 E CB -0.326 29.181 29.700 -0.323 0.000 0.766 219 E HN 0.100 nan 8.360 nan 0.000 0.468 220 S N 0.897 116.527 115.700 -0.117 0.000 2.351 220 S HA -0.181 4.289 4.470 0.000 0.000 0.220 220 S C 2.236 176.812 174.600 -0.041 0.000 1.035 220 S CA 2.614 60.777 58.200 -0.062 0.000 1.031 220 S CB -0.514 62.657 63.200 -0.048 0.000 0.928 220 S HN 0.503 nan 8.310 nan 0.000 0.433 221 T N -0.607 113.917 114.554 -0.050 0.000 2.665 221 T HA -0.132 4.218 4.350 0.000 0.000 0.268 221 T C 1.916 176.616 174.700 0.001 0.000 1.035 221 T CA 2.125 64.210 62.100 -0.025 0.000 1.151 221 T CB -1.631 67.213 68.868 -0.039 0.000 0.862 221 T HN 0.437 nan 8.240 nan 0.000 0.438 222 T N 2.265 116.817 114.554 -0.004 0.000 2.595 222 T HA -0.123 4.227 4.350 0.000 0.000 0.264 222 T C 2.481 177.221 174.700 0.066 0.000 1.058 222 T CA 1.830 63.969 62.100 0.064 0.000 1.166 222 T CB -0.876 68.011 68.868 0.032 0.000 0.863 222 T HN 0.498 nan 8.240 nan 0.000 0.415 223 S N 0.897 116.600 115.700 0.006 0.000 2.374 223 S HA -0.191 4.279 4.470 0.000 0.000 0.227 223 S C 2.056 176.629 174.600 -0.046 0.000 1.037 223 S CA 1.498 59.684 58.200 -0.024 0.000 1.024 223 S CB -0.400 62.778 63.200 -0.038 0.000 0.861 223 S HN 0.600 nan 8.310 nan 0.000 0.456 224 E N 0.634 120.814 120.200 -0.034 0.000 2.051 224 E HA -0.197 4.153 4.350 0.000 0.000 0.192 224 E C 2.002 178.571 176.600 -0.051 0.000 0.991 224 E CA 1.023 57.394 56.400 -0.048 0.000 0.799 224 E CB -0.008 29.684 29.700 -0.013 0.000 0.748 224 E HN 0.348 nan 8.360 nan 0.000 0.449 225 Q N 0.173 119.965 119.800 -0.013 0.000 2.172 225 Q HA -0.050 4.290 4.340 0.000 0.000 0.200 225 Q C 2.301 178.227 176.000 -0.124 0.000 0.964 225 Q CA 1.069 56.867 55.803 -0.008 0.000 0.855 225 Q CB -0.091 28.708 28.738 0.102 0.000 0.918 225 Q HN 0.183 nan 8.270 nan 0.000 0.444 226 S N 1.468 117.057 115.700 -0.184 0.000 2.343 226 S HA -0.109 4.361 4.470 0.000 0.000 0.219 226 S C 2.081 176.532 174.600 -0.249 0.000 1.033 226 S CA 1.200 59.169 58.200 -0.384 0.000 1.014 226 S CB -0.421 62.615 63.200 -0.273 0.000 0.915 226 S HN 0.525 nan 8.310 nan 0.000 0.435 227 A N 1.756 124.478 122.820 -0.162 0.000 1.908 227 A HA -0.144 4.176 4.320 0.000 0.000 0.218 227 A C 2.119 179.628 177.584 -0.124 0.000 1.181 227 A CA 1.758 53.715 52.037 -0.133 0.000 0.627 227 A CB -0.585 18.341 19.000 -0.122 0.000 0.818 227 A HN 0.429 nan 8.150 nan 0.000 0.445 228 R N -1.043 119.387 120.500 -0.117 0.000 2.073 228 R HA -0.111 4.229 4.340 0.000 0.000 0.234 228 R C 2.302 178.549 176.300 -0.088 0.000 1.134 228 R CA 1.756 57.801 56.100 -0.091 0.000 0.952 228 R CB -0.334 29.925 30.300 -0.069 0.000 0.850 228 R HN 0.614 nan 8.270 nan 0.000 0.433 229 M N 0.012 119.544 119.600 -0.113 0.000 2.065 229 M HA -0.178 4.302 4.480 0.000 0.000 0.259 229 M C 1.666 177.904 176.300 -0.104 0.000 1.069 229 M CA 2.293 57.526 55.300 -0.111 0.000 1.110 229 M CB -0.125 32.370 32.600 -0.176 0.000 1.328 229 M HN 0.152 nan 8.290 nan 0.000 0.405 230 T N 0.926 115.403 114.554 -0.128 0.000 2.788 230 T HA -0.056 4.294 4.350 0.000 0.000 0.268 230 T C 1.759 176.415 174.700 -0.074 0.000 1.044 230 T CA 1.339 63.378 62.100 -0.101 0.000 1.139 230 T CB -0.505 68.297 68.868 -0.110 0.000 0.867 230 T HN 0.595 nan 8.240 nan 0.000 0.454 231 A N 2.360 125.135 122.820 -0.076 0.000 1.835 231 A HA -0.094 4.226 4.320 0.000 0.000 0.215 231 A C 2.294 179.850 177.584 -0.048 0.000 1.199 231 A CA 1.614 53.615 52.037 -0.060 0.000 0.615 231 A CB -0.678 18.283 19.000 -0.065 0.000 0.838 231 A HN 0.287 nan 8.150 nan 0.000 0.444 232 M N -0.046 119.526 119.600 -0.046 0.000 2.149 232 M HA -0.156 4.324 4.480 0.000 0.000 0.261 232 M C 1.686 177.967 176.300 -0.032 0.000 1.064 232 M CA 1.928 57.207 55.300 -0.035 0.000 1.102 232 M CB -1.786 30.795 32.600 -0.031 0.000 1.369 232 M HN 0.669 nan 8.290 nan 0.000 0.408 233 D N 0.832 121.209 120.400 -0.039 0.000 2.103 233 D HA -0.206 4.434 4.640 0.000 0.000 0.190 233 D C 1.632 177.915 176.300 -0.029 0.000 0.997 233 D CA 1.801 55.781 54.000 -0.034 0.000 0.833 233 D CB -0.069 40.706 40.800 -0.042 0.000 0.961 233 D HN 0.305 nan 8.370 nan 0.000 0.447 234 N N -0.142 118.539 118.700 -0.032 0.000 2.331 234 N HA -0.058 4.682 4.740 0.000 0.000 0.180 234 N C 1.711 177.207 175.510 -0.023 0.000 1.019 234 N CA 0.999 54.033 53.050 -0.026 0.000 0.881 234 N CB -0.298 38.172 38.487 -0.029 0.000 0.972 234 N HN 0.331 nan 8.380 nan 0.000 0.435 235 A N 1.382 124.187 122.820 -0.024 0.000 1.877 235 A HA -0.162 4.158 4.320 0.000 0.000 0.216 235 A C 2.482 180.056 177.584 -0.017 0.000 1.186 235 A CA 2.172 54.196 52.037 -0.021 0.000 0.620 235 A CB -0.832 18.155 19.000 -0.022 0.000 0.822 235 A HN 0.450 nan 8.150 nan 0.000 0.443 236 S N 0.024 115.713 115.700 -0.018 0.000 2.382 236 S HA -0.179 4.291 4.470 0.000 0.000 0.228 236 S C 1.848 176.440 174.600 -0.014 0.000 1.027 236 S CA 1.459 59.650 58.200 -0.015 0.000 0.991 236 S CB -0.384 62.807 63.200 -0.015 0.000 0.823 236 S HN 0.599 nan 8.310 nan 0.000 0.469 237 K N 1.466 121.857 120.400 -0.015 0.000 2.026 237 K HA -0.025 4.295 4.320 0.000 0.000 0.208 237 K C 2.078 178.671 176.600 -0.012 0.000 1.048 237 K CA 1.432 57.711 56.287 -0.013 0.000 0.929 237 K CB -0.334 32.158 32.500 -0.014 0.000 0.713 237 K HN 0.345 nan 8.250 nan 0.000 0.439 238 N N 0.933 119.626 118.700 -0.012 0.000 2.120 238 N HA -0.135 4.605 4.740 0.000 0.000 0.188 238 N C 1.782 177.287 175.510 -0.009 0.000 1.024 238 N CA 1.324 54.367 53.050 -0.010 0.000 0.852 238 N CB -0.325 38.155 38.487 -0.011 0.000 1.003 238 N HN 0.180 nan 8.380 nan 0.000 0.424 239 A N 0.942 123.755 122.820 -0.011 0.000 1.883 239 A HA -0.135 4.185 4.320 0.000 0.000 0.217 239 A C 2.527 180.104 177.584 -0.011 0.000 1.186 239 A CA 1.977 54.007 52.037 -0.011 0.000 0.624 239 A CB -0.845 18.148 19.000 -0.012 0.000 0.822 239 A HN 0.291 nan 8.150 nan 0.000 0.444 240 S N -0.057 115.636 115.700 -0.011 0.000 2.359 240 S HA -0.219 4.251 4.470 0.000 0.000 0.224 240 S C 1.833 176.428 174.600 -0.009 0.000 1.035 240 S CA 1.701 59.894 58.200 -0.011 0.000 1.018 240 S CB -0.429 62.764 63.200 -0.011 0.000 0.876 240 S HN 0.714 nan 8.310 nan 0.000 0.448 241 E N 0.782 120.978 120.200 -0.007 0.000 2.051 241 E HA -0.161 4.189 4.350 0.000 0.000 0.192 241 E C 2.096 178.695 176.600 -0.002 0.000 0.991 241 E CA 1.117 57.515 56.400 -0.004 0.000 0.799 241 E CB -0.250 29.448 29.700 -0.004 0.000 0.748 241 E HN 0.456 nan 8.360 nan 0.000 0.449 242 M N 0.745 120.343 119.600 -0.003 0.000 2.149 242 M HA -0.184 4.296 4.480 0.000 0.000 0.261 242 M C 2.048 178.348 176.300 -0.001 0.000 1.064 242 M CA 1.448 56.747 55.300 -0.001 0.000 1.102 242 M CB -0.001 32.597 32.600 -0.002 0.000 1.369 242 M HN 0.086 nan 8.290 nan 0.000 0.408 243 I N 0.142 120.708 120.570 -0.007 0.000 2.113 243 I HA -0.337 3.833 4.170 0.000 0.000 0.238 243 I C 1.901 178.014 176.117 -0.007 0.000 1.070 243 I CA 1.422 62.714 61.300 -0.013 0.000 1.332 243 I CB -0.828 37.160 38.000 -0.021 0.000 1.044 243 I HN 0.288 nan 8.210 nan 0.000 0.402 244 D N 0.963 121.360 120.400 -0.004 0.000 2.133 244 D HA -0.244 4.396 4.640 0.000 0.000 0.195 244 D C 2.053 178.361 176.300 0.014 0.000 0.997 244 D CA 1.384 55.386 54.000 0.003 0.000 0.840 244 D CB -0.261 40.540 40.800 0.002 0.000 0.947 244 D HN 0.318 nan 8.370 nan 0.000 0.452 245 K N 0.487 120.896 120.400 0.014 0.000 2.057 245 K HA -0.078 4.242 4.320 0.000 0.000 0.207 245 K C 2.365 178.986 176.600 0.035 0.000 1.049 245 K CA 0.599 56.899 56.287 0.021 0.000 0.931 245 K CB -0.107 32.402 32.500 0.015 0.000 0.714 245 K HN 0.088 nan 8.250 nan 0.000 0.440 246 L N 0.273 121.516 121.223 0.033 0.000 2.093 246 L HA -0.152 4.188 4.340 0.000 0.000 0.208 246 L C 2.279 179.204 176.870 0.093 0.000 1.085 246 L CA 1.304 56.178 54.840 0.056 0.000 0.755 246 L CB -0.409 41.670 42.059 0.034 0.000 0.904 246 L HN 0.290 nan 8.230 nan 0.000 0.435 247 T N 0.224 114.811 114.554 0.054 0.000 2.746 247 T HA -0.156 4.194 4.350 0.000 0.000 0.267 247 T C 1.949 176.730 174.700 0.135 0.000 1.039 247 T CA 1.127 63.268 62.100 0.069 0.000 1.142 247 T CB -0.164 68.711 68.868 0.010 0.000 0.866 247 T HN 0.190 nan 8.240 nan 0.000 0.444 248 L N 0.644 121.919 121.223 0.086 0.000 2.027 248 L HA -0.101 4.239 4.340 0.000 0.000 0.206 248 L C 2.937 179.856 176.870 0.082 0.000 1.074 248 L CA 1.269 56.153 54.840 0.073 0.000 0.745 248 L CB -1.143 40.941 42.059 0.043 0.000 0.898 248 L HN 0.260 nan 8.230 nan 0.000 0.433 249 T N -0.230 114.373 114.554 0.083 0.000 2.788 249 T HA -0.210 4.140 4.350 0.000 0.000 0.268 249 T C 1.565 176.313 174.700 0.080 0.000 1.044 249 T CA 1.333 63.472 62.100 0.065 0.000 1.139 249 T CB -0.354 68.551 68.868 0.060 0.000 0.867 249 T HN 0.200 nan 8.240 nan 0.000 0.454 250 F N 2.858 122.807 119.950 -0.002 0.000 2.051 250 F HA -0.131 4.396 4.527 0.000 0.000 0.296 250 F C 2.216 178.015 175.800 -0.001 0.000 1.122 250 F CA 1.260 59.259 58.000 -0.001 0.000 1.201 250 F CB -0.420 38.579 39.000 -0.001 0.000 0.978 250 F HN 0.021 nan 8.300 nan 0.000 0.472 251 N N 0.591 119.397 118.700 0.177 0.000 2.205 251 N HA -0.180 4.560 4.740 0.000 0.000 0.186 251 N C 1.976 177.461 175.510 -0.043 0.000 1.015 251 N CA 1.297 54.389 53.050 0.069 0.000 0.862 251 N CB -0.366 38.190 38.487 0.115 0.000 0.986 251 N HN 0.415 nan 8.380 nan 0.000 0.429 252 R N -0.024 120.457 120.500 -0.032 0.000 2.066 252 R HA -0.015 4.325 4.340 0.000 0.000 0.232 252 R C 2.068 178.312 176.300 -0.092 0.000 1.131 252 R CA 1.545 57.618 56.100 -0.044 0.000 0.955 252 R CB -0.544 29.743 30.300 -0.021 0.000 0.851 252 R HN 0.214 nan 8.270 nan 0.000 0.432 253 T N 0.754 115.223 114.554 -0.142 0.000 2.788 253 T HA -0.163 4.187 4.350 0.000 0.000 0.268 253 T C 1.761 176.323 174.700 -0.231 0.000 1.044 253 T CA 1.190 63.182 62.100 -0.180 0.000 1.139 253 T CB -0.177 68.556 68.868 -0.224 0.000 0.867 253 T HN 0.286 nan 8.240 nan 0.000 0.454 254 R N 0.945 121.246 120.500 -0.333 0.000 2.080 254 R HA -0.134 4.206 4.340 0.000 0.000 0.236 254 R C 2.554 178.769 176.300 -0.143 0.000 1.137 254 R CA 1.655 57.579 56.100 -0.294 0.000 0.943 254 R CB -0.196 29.923 30.300 -0.301 0.000 0.846 254 R HN 0.490 nan 8.270 nan 0.000 0.431 255 Q N -0.364 119.376 119.800 -0.100 0.000 2.050 255 Q HA -0.145 4.195 4.340 0.000 0.000 0.202 255 Q C 2.201 178.167 176.000 -0.056 0.000 0.980 255 Q CA 1.600 57.369 55.803 -0.058 0.000 0.840 255 Q CB -0.183 28.532 28.738 -0.038 0.000 0.898 255 Q HN 0.448 nan 8.270 nan 0.000 0.424 256 A N 0.646 123.428 122.820 -0.065 0.000 1.892 256 A HA -0.190 4.130 4.320 0.000 0.000 0.218 256 A C 2.391 179.943 177.584 -0.054 0.000 1.188 256 A CA 1.692 53.697 52.037 -0.054 0.000 0.631 256 A CB -0.988 17.978 19.000 -0.056 0.000 0.822 256 A HN 0.216 nan 8.150 nan 0.000 0.447 257 V N 0.374 120.244 119.914 -0.072 0.000 2.231 257 V HA -0.347 3.773 4.120 0.000 0.000 0.248 257 V C 2.461 178.527 176.094 -0.046 0.000 1.054 257 V CA 2.370 64.631 62.300 -0.064 0.000 1.015 257 V CB -0.806 30.965 31.823 -0.086 0.000 0.638 257 V HN 0.608 nan 8.190 nan 0.000 0.444 258 I N -0.073 120.470 120.570 -0.046 0.000 2.118 258 I HA -0.295 3.875 4.170 0.000 0.000 0.241 258 I C 2.554 178.656 176.117 -0.025 0.000 1.070 258 I CA 2.183 63.465 61.300 -0.031 0.000 1.327 258 I CB -0.931 37.052 38.000 -0.028 0.000 1.034 258 I HN 0.350 nan 8.210 nan 0.000 0.405 259 T N 0.536 115.074 114.554 -0.026 0.000 2.720 259 T HA -0.247 4.103 4.350 0.000 0.000 0.268 259 T C 1.896 176.584 174.700 -0.019 0.000 1.037 259 T CA 1.606 63.693 62.100 -0.021 0.000 1.144 259 T CB -0.235 68.620 68.868 -0.021 0.000 0.864 259 T HN 0.326 nan 8.240 nan 0.000 0.444 260 K N 1.056 121.442 120.400 -0.023 0.000 1.978 260 K HA -0.194 4.126 4.320 0.000 0.000 0.214 260 K C 2.432 179.022 176.600 -0.017 0.000 1.049 260 K CA 1.817 58.092 56.287 -0.020 0.000 0.939 260 K CB -0.223 32.263 32.500 -0.024 0.000 0.721 260 K HN 0.419 nan 8.250 nan 0.000 0.441 261 E N 0.433 120.622 120.200 -0.019 0.000 2.049 261 E HA -0.252 4.098 4.350 0.000 0.000 0.198 261 E C 2.151 178.743 176.600 -0.012 0.000 1.007 261 E CA 1.488 57.879 56.400 -0.015 0.000 0.809 261 E CB -0.172 29.519 29.700 -0.016 0.000 0.749 261 E HN 0.270 nan 8.360 nan 0.000 0.450 262 L N 1.272 122.488 121.223 -0.012 0.000 2.013 262 L HA -0.192 4.148 4.340 0.000 0.000 0.212 262 L C 2.247 179.112 176.870 -0.009 0.000 1.073 262 L CA 1.658 56.492 54.840 -0.010 0.000 0.753 262 L CB -0.532 41.521 42.059 -0.010 0.000 0.890 262 L HN 0.298 nan 8.230 nan 0.000 0.432 263 I N -0.682 119.882 120.570 -0.010 0.000 2.226 263 I HA -0.308 3.862 4.170 0.000 0.000 0.245 263 I C 2.382 178.494 176.117 -0.008 0.000 1.100 263 I CA 1.491 62.785 61.300 -0.009 0.000 1.374 263 I CB -0.389 37.605 38.000 -0.010 0.000 1.057 263 I HN 0.367 nan 8.210 nan 0.000 0.413 264 E N 0.813 121.008 120.200 -0.009 0.000 2.118 264 E HA -0.212 4.138 4.350 0.000 0.000 0.195 264 E C 2.253 178.849 176.600 -0.006 0.000 0.992 264 E CA 1.272 57.668 56.400 -0.008 0.000 0.804 264 E CB -0.070 29.625 29.700 -0.008 0.000 0.741 264 E HN 0.535 nan 8.360 nan 0.000 0.458 265 I N 0.782 121.348 120.570 -0.007 0.000 2.163 265 I HA -0.251 3.919 4.170 0.000 0.000 0.240 265 I C 2.397 178.511 176.117 -0.005 0.000 1.081 265 I CA 0.947 62.244 61.300 -0.005 0.000 1.353 265 I CB -0.264 37.732 38.000 -0.005 0.000 1.054 265 I HN 0.078 nan 8.210 nan 0.000 0.407 266 I N 0.405 120.972 120.570 -0.005 0.000 2.127 266 I HA -0.315 3.855 4.170 0.000 0.000 0.241 266 I C 2.713 178.828 176.117 -0.004 0.000 1.075 266 I CA 1.503 62.800 61.300 -0.004 0.000 1.334 266 I CB -0.423 37.574 38.000 -0.005 0.000 1.040 266 I HN 0.175 nan 8.210 nan 0.000 0.405 267 S N 0.839 116.536 115.700 -0.005 0.000 2.351 267 S HA -0.178 4.292 4.470 0.000 0.000 0.220 267 S C 2.170 176.768 174.600 -0.004 0.000 1.035 267 S CA 1.541 59.739 58.200 -0.004 0.000 1.031 267 S CB -1.054 62.143 63.200 -0.005 0.000 0.928 267 S HN 0.658 nan 8.310 nan 0.000 0.433 268 G N 1.273 110.070 108.800 -0.004 0.000 2.469 268 G HA2 -0.146 3.814 3.960 0.000 0.000 0.220 268 G HA3 -0.146 3.814 3.960 0.000 0.000 0.220 268 G C 1.506 176.405 174.900 -0.003 0.000 1.136 268 G CA 1.152 46.250 45.100 -0.004 0.000 0.759 268 G HN 0.605 nan 8.290 nan 0.000 0.562 269 A N 0.859 123.677 122.820 -0.003 0.000 1.897 269 A HA 0.495 4.815 4.320 0.000 0.000 0.215 269 A C 2.289 179.871 177.584 -0.003 0.000 1.181 269 A CA 1.555 53.590 52.037 -0.003 0.000 0.620 269 A CB -0.495 18.503 19.000 -0.003 0.000 0.821 269 A HN 0.914 nan 8.150 nan 0.000 0.443 270 A N -0.837 121.981 122.820 -0.003 0.000 2.810 270 A HA 0.556 4.876 4.320 0.000 0.000 0.247 270 A C 0.827 178.409 177.584 -0.002 0.000 1.576 270 A CA 0.697 52.733 52.037 -0.003 0.000 1.294 270 A CB -1.118 17.881 19.000 -0.003 0.000 0.976 270 A HN 1.309 nan 8.150 nan 0.000 0.631 271 A N -0.370 122.449 122.820 -0.002 0.000 2.502 271 A HA 0.486 4.806 4.320 0.000 0.000 0.253 271 A C 0.118 177.701 177.584 -0.002 0.000 0.938 271 A CA -0.214 51.822 52.037 -0.002 0.000 1.086 271 A CB -0.036 18.963 19.000 -0.002 0.000 1.176 271 A HN 0.404 nan 8.150 nan 0.000 0.499 272 L N 0.000 121.222 121.223 -0.002 0.000 2.949 272 L HA 0.000 4.340 4.340 0.000 0.000 0.249 272 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 272 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502