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 3fks_1_Y DATA FIRST_RESID 1 DATA SEQUENCE ATLKEVEMRL KSIKNIEKIT KTMKIVASTR LSKAEKAKIS AKKMDEAXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXITXX XXXXXXXXXX LAKAVRRHLN DATA SEQUENCE DQPNXXXVTI XDKIKMQLLR THPNXXXXXX NGIGXDAPTF QESALIADKL DATA SEQUENCE LSVMKAXXXX XXXXFYNDPV SSLSFEPSEX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXLF EYTLANQMLT AMAQGYAAEI SARRNAMDNA SKNAGDMINR DATA SEQUENCE YSILYNRTRQ AVITNELVDI ITGASS 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 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.047 52.037 0.016 0.000 0.836 1 A CB 0.000 19.016 19.000 0.026 0.000 0.831 2 T N 0.738 115.305 114.554 0.020 0.000 2.952 2 T HA 0.515 4.865 4.350 0.000 0.000 0.286 2 T C 1.361 176.078 174.700 0.028 0.000 1.024 2 T CA -0.002 62.105 62.100 0.012 0.000 1.029 2 T CB 0.955 69.830 68.868 0.011 0.000 1.094 2 T HN 1.082 nan 8.240 nan 0.000 0.515 3 L N 2.642 123.869 121.223 0.007 0.000 2.079 3 L HA -0.084 4.256 4.340 0.000 0.000 0.210 3 L C 2.491 179.419 176.870 0.097 0.000 1.081 3 L CA 1.722 56.579 54.840 0.027 0.000 0.752 3 L CB -0.286 41.743 42.059 -0.050 0.000 0.896 3 L HN 0.703 nan 8.230 nan 0.000 0.433 4 K N -0.566 119.873 120.400 0.064 0.000 2.103 4 K HA -0.179 4.141 4.320 0.000 0.000 0.207 4 K C 1.952 178.594 176.600 0.069 0.000 1.048 4 K CA 1.431 57.757 56.287 0.065 0.000 0.930 4 K CB -0.177 32.347 32.500 0.041 0.000 0.716 4 K HN 0.405 nan 8.250 nan 0.000 0.444 5 E N 0.762 121.002 120.200 0.067 0.000 2.028 5 E HA -0.131 4.219 4.350 0.000 0.000 0.191 5 E C 2.310 178.969 176.600 0.098 0.000 0.988 5 E CA 1.009 57.451 56.400 0.070 0.000 0.799 5 E CB -0.465 29.273 29.700 0.065 0.000 0.755 5 E HN 0.054 nan 8.360 nan 0.000 0.447 6 V N 1.817 121.814 119.914 0.139 0.000 2.332 6 V HA -0.271 3.849 4.120 0.000 0.000 0.248 6 V C 2.512 178.702 176.094 0.160 0.000 1.055 6 V CA 2.126 64.547 62.300 0.203 0.000 1.038 6 V CB -0.631 31.357 31.823 0.275 0.000 0.651 6 V HN 0.225 nan 8.190 nan 0.000 0.450 7 E N 0.029 120.328 120.200 0.164 0.000 2.086 7 E HA -0.282 4.068 4.350 0.000 0.000 0.200 7 E C 2.092 178.704 176.600 0.019 0.000 1.012 7 E CA 1.960 58.417 56.400 0.095 0.000 0.812 7 E CB -0.352 29.417 29.700 0.115 0.000 0.743 7 E HN 0.404 nan 8.360 nan 0.000 0.453 8 M N -0.264 119.350 119.600 0.024 0.000 2.349 8 M HA 0.021 4.501 4.480 0.000 0.000 0.266 8 M C 2.012 178.290 176.300 -0.036 0.000 1.076 8 M CA 1.104 56.401 55.300 -0.006 0.000 1.126 8 M CB -0.219 32.384 32.600 0.005 0.000 1.392 8 M HN 0.086 nan 8.290 nan 0.000 0.440 9 R N -0.233 120.247 120.500 -0.033 0.000 2.075 9 R HA -0.072 4.268 4.340 0.000 0.000 0.232 9 R C 2.189 178.351 176.300 -0.229 0.000 1.126 9 R CA 1.100 57.128 56.100 -0.119 0.000 0.963 9 R CB -0.304 29.955 30.300 -0.069 0.000 0.858 9 R HN 0.333 nan 8.270 nan 0.000 0.435 10 L N 0.955 122.082 121.223 -0.159 0.000 1.971 10 L HA -0.262 4.078 4.340 0.000 0.000 0.215 10 L C 2.299 179.080 176.870 -0.149 0.000 1.072 10 L CA 1.707 56.445 54.840 -0.170 0.000 0.758 10 L CB -0.385 41.603 42.059 -0.117 0.000 0.889 10 L HN 0.131 nan 8.230 nan 0.000 0.433 11 K N -0.826 119.508 120.400 -0.110 0.000 2.209 11 K HA -0.161 4.159 4.320 0.000 0.000 0.204 11 K C 2.341 178.889 176.600 -0.087 0.000 1.048 11 K CA 1.335 57.570 56.287 -0.087 0.000 0.940 11 K CB -0.202 32.258 32.500 -0.065 0.000 0.729 11 K HN 0.207 nan 8.250 nan 0.000 0.451 12 S N 1.356 116.995 115.700 -0.103 0.000 2.348 12 S HA -0.095 4.375 4.470 0.000 0.000 0.221 12 S C 1.908 176.442 174.600 -0.110 0.000 1.033 12 S CA 0.963 59.105 58.200 -0.097 0.000 1.010 12 S CB -0.104 63.034 63.200 -0.103 0.000 0.891 12 S HN 0.213 nan 8.310 nan 0.000 0.442 13 I N 0.900 121.372 120.570 -0.163 0.000 2.439 13 I HA -0.062 4.108 4.170 0.000 0.000 0.251 13 I C 2.596 178.653 176.117 -0.101 0.000 1.139 13 I CA 0.925 62.135 61.300 -0.149 0.000 1.438 13 I CB -0.301 37.560 38.000 -0.232 0.000 1.085 13 I HN 0.314 nan 8.210 nan 0.000 0.427 14 K N 1.123 121.463 120.400 -0.100 0.000 2.097 14 K HA -0.178 4.142 4.320 0.000 0.000 0.206 14 K C 1.929 178.496 176.600 -0.054 0.000 1.049 14 K CA 1.334 57.579 56.287 -0.070 0.000 0.933 14 K CB 0.050 32.507 32.500 -0.072 0.000 0.717 14 K HN 0.254 nan 8.250 nan 0.000 0.442 15 N N 0.915 119.582 118.700 -0.055 0.000 2.142 15 N HA -0.121 4.619 4.740 0.000 0.000 0.186 15 N C 1.663 177.151 175.510 -0.037 0.000 1.023 15 N CA 0.997 54.022 53.050 -0.042 0.000 0.852 15 N CB -0.107 38.355 38.487 -0.041 0.000 0.998 15 N HN 0.181 nan 8.380 nan 0.000 0.424 16 I N 1.484 122.028 120.570 -0.042 0.000 2.493 16 I HA -0.129 4.041 4.170 0.000 0.000 0.254 16 I C 2.237 178.337 176.117 -0.029 0.000 1.160 16 I CA 0.925 62.204 61.300 -0.034 0.000 1.445 16 I CB -0.908 37.069 38.000 -0.038 0.000 1.086 16 I HN 0.213 nan 8.210 nan 0.000 0.433 17 E N 1.763 121.944 120.200 -0.033 0.000 2.158 17 E HA -0.165 4.185 4.350 0.000 0.000 0.191 17 E C 1.940 178.527 176.600 -0.021 0.000 0.982 17 E CA 0.849 57.234 56.400 -0.025 0.000 0.823 17 E CB 0.208 29.891 29.700 -0.028 0.000 0.766 17 E HN 0.449 nan 8.360 nan 0.000 0.468 18 K N 0.166 120.552 120.400 -0.024 0.000 2.148 18 K HA -0.043 4.277 4.320 0.000 0.000 0.204 18 K C 2.093 178.683 176.600 -0.017 0.000 1.050 18 K CA 0.699 56.974 56.287 -0.020 0.000 0.942 18 K CB 0.179 32.666 32.500 -0.022 0.000 0.724 18 K HN 0.143 nan 8.250 nan 0.000 0.446 19 I N 1.280 121.840 120.570 -0.017 0.000 2.277 19 I HA -0.168 4.002 4.170 0.000 0.000 0.243 19 I C 2.513 178.622 176.117 -0.013 0.000 1.094 19 I CA 1.576 62.867 61.300 -0.015 0.000 1.393 19 I CB -1.549 36.441 38.000 -0.015 0.000 1.078 19 I HN 0.251 nan 8.210 nan 0.000 0.417 20 T N -0.760 113.786 114.554 -0.013 0.000 2.833 20 T HA -0.192 4.158 4.350 0.000 0.000 0.269 20 T C 1.881 176.574 174.700 -0.010 0.000 1.054 20 T CA 1.240 63.333 62.100 -0.011 0.000 1.135 20 T CB -0.190 68.672 68.868 -0.010 0.000 0.869 20 T HN 0.029 nan 8.240 nan 0.000 0.466 21 K N 0.958 121.352 120.400 -0.011 0.000 2.103 21 K HA 0.066 4.386 4.320 0.000 0.000 0.204 21 K C 2.501 179.095 176.600 -0.009 0.000 1.052 21 K CA 1.401 57.682 56.287 -0.009 0.000 0.945 21 K CB -0.918 31.576 32.500 -0.009 0.000 0.722 21 K HN 0.329 nan 8.250 nan 0.000 0.443 22 T N -0.530 114.018 114.554 -0.010 0.000 2.985 22 T HA -0.027 4.323 4.350 0.000 0.000 0.266 22 T C 1.580 176.275 174.700 -0.009 0.000 1.076 22 T CA 1.052 63.146 62.100 -0.009 0.000 1.135 22 T CB -0.131 68.731 68.868 -0.009 0.000 0.890 22 T HN 0.180 nan 8.240 nan 0.000 0.480 23 M N 0.915 120.508 119.600 -0.011 0.000 2.319 23 M HA 0.164 4.644 4.480 0.000 0.000 0.265 23 M C 2.014 178.305 176.300 -0.015 0.000 1.068 23 M CA 1.270 56.562 55.300 -0.013 0.000 1.118 23 M CB -0.150 32.442 32.600 -0.013 0.000 1.395 23 M HN -0.050 nan 8.290 nan 0.000 0.435 24 K N 0.915 121.307 120.400 -0.013 0.000 2.211 24 K HA -0.094 4.226 4.320 0.000 0.000 0.203 24 K C 1.567 178.159 176.600 -0.013 0.000 1.050 24 K CA 1.512 57.791 56.287 -0.014 0.000 0.945 24 K CB -0.400 32.093 32.500 -0.010 0.000 0.732 24 K HN 0.656 nan 8.250 nan 0.000 0.451 25 I N -2.413 118.151 120.570 -0.011 0.000 3.228 25 I HA -0.040 4.130 4.170 0.000 0.000 0.279 25 I C 1.779 177.891 176.117 -0.008 0.000 1.221 25 I CA 0.141 61.436 61.300 -0.008 0.000 1.458 25 I CB -0.149 37.848 38.000 -0.006 0.000 1.105 25 I HN -0.284 nan 8.210 nan 0.000 0.445 26 V N 2.213 122.121 119.914 -0.009 0.000 2.427 26 V HA -0.166 3.954 4.120 0.000 0.000 0.248 26 V C 3.052 179.139 176.094 -0.012 0.000 1.051 26 V CA 2.043 64.338 62.300 -0.007 0.000 1.048 26 V CB -0.824 30.995 31.823 -0.007 0.000 0.666 26 V HN 0.585 nan 8.190 nan 0.000 0.456 27 A N 0.710 123.517 122.820 -0.022 0.000 1.930 27 A HA -0.134 4.186 4.320 0.000 0.000 0.215 27 A C 2.524 180.089 177.584 -0.032 0.000 1.176 27 A CA 1.678 53.692 52.037 -0.038 0.000 0.632 27 A CB -0.672 18.297 19.000 -0.052 0.000 0.819 27 A HN 0.651 nan 8.150 nan 0.000 0.445 28 S N -0.397 115.290 115.700 -0.022 0.000 2.400 28 S HA -0.166 4.304 4.470 0.000 0.000 0.232 28 S C 1.727 176.322 174.600 -0.008 0.000 1.025 28 S CA 2.058 60.249 58.200 -0.015 0.000 0.993 28 S CB -1.077 62.117 63.200 -0.010 0.000 0.808 28 S HN 0.488 nan 8.310 nan 0.000 0.478 29 T N 1.386 115.938 114.554 -0.004 0.000 2.896 29 T HA 0.118 4.468 4.350 0.000 0.000 0.263 29 T C 1.732 176.438 174.700 0.010 0.000 1.050 29 T CA 0.852 62.955 62.100 0.004 0.000 1.140 29 T CB -0.244 68.627 68.868 0.006 0.000 0.877 29 T HN 0.415 nan 8.240 nan 0.000 0.457 30 R N 0.747 121.251 120.500 0.006 0.000 2.339 30 R HA 0.206 4.546 4.340 0.000 0.000 0.199 30 R C 2.003 178.310 176.300 0.011 0.000 1.018 30 R CA 0.172 56.284 56.100 0.021 0.000 1.036 30 R CB -0.331 29.974 30.300 0.008 0.000 0.899 30 R HN 0.375 nan 8.270 nan 0.000 0.473 31 L N -0.151 121.070 121.223 -0.003 0.000 2.179 31 L HA -0.084 4.256 4.340 0.000 0.000 0.208 31 L C 2.083 178.964 176.870 0.019 0.000 1.096 31 L CA 1.344 56.180 54.840 -0.006 0.000 0.779 31 L CB -0.133 41.918 42.059 -0.013 0.000 0.922 31 L HN 0.256 nan 8.230 nan 0.000 0.443 32 S N -0.600 115.113 115.700 0.023 0.000 2.383 32 S HA -0.237 4.233 4.470 0.000 0.000 0.227 32 S C 1.997 176.622 174.600 0.042 0.000 1.026 32 S CA 1.259 59.475 58.200 0.027 0.000 0.981 32 S CB -0.322 62.891 63.200 0.021 0.000 0.818 32 S HN 0.336 nan 8.310 nan 0.000 0.472 33 K N 2.019 122.455 120.400 0.060 0.000 2.217 33 K HA 0.296 4.616 4.320 0.000 0.000 0.202 33 K C 1.913 178.589 176.600 0.126 0.000 1.051 33 K CA 1.029 57.366 56.287 0.083 0.000 0.952 33 K CB -0.687 31.874 32.500 0.102 0.000 0.736 33 K HN 0.430 nan 8.250 nan 0.000 0.453 34 A N 0.260 123.165 122.820 0.142 0.000 2.081 34 A HA 0.037 4.357 4.320 0.000 0.000 0.214 34 A C 1.684 179.329 177.584 0.102 0.000 1.158 34 A CA 0.655 52.800 52.037 0.180 0.000 0.724 34 A CB -0.223 18.833 19.000 0.093 0.000 0.826 34 A HN 0.224 nan 8.150 nan 0.000 0.463 35 E N 0.615 120.853 120.200 0.063 0.000 2.107 35 E HA -0.117 4.233 4.350 0.000 0.000 0.191 35 E C 1.577 178.203 176.600 0.042 0.000 0.982 35 E CA 0.769 57.196 56.400 0.045 0.000 0.809 35 E CB -0.172 29.547 29.700 0.032 0.000 0.756 35 E HN 0.361 nan 8.360 nan 0.000 0.459 36 K N 0.534 120.958 120.400 0.041 0.000 2.148 36 K HA -0.013 4.307 4.320 0.000 0.000 0.204 36 K C 1.948 178.566 176.600 0.029 0.000 1.050 36 K CA 0.939 57.244 56.287 0.029 0.000 0.942 36 K CB -0.202 32.312 32.500 0.023 0.000 0.724 36 K HN 0.057 nan 8.250 nan 0.000 0.446 37 A N 1.341 124.186 122.820 0.042 0.000 1.970 37 A HA -0.088 4.232 4.320 0.000 0.000 0.216 37 A C 2.139 179.746 177.584 0.039 0.000 1.170 37 A CA 1.018 53.076 52.037 0.035 0.000 0.645 37 A CB -0.147 18.878 19.000 0.042 0.000 0.816 37 A HN 0.051 nan 8.150 nan 0.000 0.447 38 K N -0.083 120.348 120.400 0.051 0.000 2.155 38 K HA 0.000 4.320 4.320 0.000 0.000 0.203 38 K C 1.606 178.227 176.600 0.034 0.000 1.052 38 K CA 0.793 57.108 56.287 0.046 0.000 0.948 38 K CB -0.203 32.329 32.500 0.053 0.000 0.728 38 K HN 0.452 nan 8.250 nan 0.000 0.448 39 I N 0.621 121.209 120.570 0.030 0.000 2.584 39 I HA -0.127 4.043 4.170 0.000 0.000 0.255 39 I C 1.912 178.041 176.117 0.020 0.000 1.145 39 I CA 0.877 62.191 61.300 0.024 0.000 1.462 39 I CB -0.321 37.692 38.000 0.022 0.000 1.102 39 I HN 0.043 nan 8.210 nan 0.000 0.433 40 S N 0.522 116.232 115.700 0.017 0.000 2.461 40 S HA 0.053 4.523 4.470 0.000 0.000 0.228 40 S C 2.041 176.650 174.600 0.016 0.000 1.005 40 S CA 1.013 59.221 58.200 0.013 0.000 0.942 40 S CB -0.025 63.179 63.200 0.007 0.000 0.776 40 S HN 0.544 nan 8.310 nan 0.000 0.514 41 A N 0.760 123.589 122.820 0.015 0.000 1.975 41 A HA 0.185 4.505 4.320 0.000 0.000 0.215 41 A C 1.990 179.580 177.584 0.010 0.000 1.170 41 A CA 1.250 53.291 52.037 0.008 0.000 0.656 41 A CB -0.411 18.584 19.000 -0.009 0.000 0.821 41 A HN 0.459 nan 8.150 nan 0.000 0.449 42 K N 0.154 120.563 120.400 0.016 0.000 2.103 42 K HA -0.043 4.277 4.320 0.000 0.000 0.204 42 K C 1.882 178.496 176.600 0.023 0.000 1.052 42 K CA 1.208 57.508 56.287 0.021 0.000 0.945 42 K CB 0.002 32.517 32.500 0.026 0.000 0.722 42 K HN 0.171 nan 8.250 nan 0.000 0.443 43 K N -0.088 120.325 120.400 0.023 0.000 2.001 43 K HA 0.020 4.340 4.320 0.000 0.000 0.208 43 K C 1.061 177.682 176.600 0.035 0.000 1.048 43 K CA 0.937 57.238 56.287 0.024 0.000 0.932 43 K CB -0.068 32.443 32.500 0.020 0.000 0.715 43 K HN 0.208 nan 8.250 nan 0.000 0.437 44 M N 1.749 121.376 119.600 0.045 0.000 3.435 44 M HA 0.001 4.481 4.480 0.000 0.000 0.205 44 M C 0.096 176.446 176.300 0.084 0.000 1.324 44 M CA 0.648 55.995 55.300 0.079 0.000 1.455 44 M CB -0.609 32.036 32.600 0.075 0.000 1.240 44 M HN 0.116 nan 8.290 nan 0.000 0.477 45 D N 0.061 120.497 120.400 0.060 0.000 2.887 45 D HA 0.020 4.660 4.640 0.000 0.000 0.162 45 D C 1.242 177.565 176.300 0.039 0.000 1.495 45 D CA 0.334 54.364 54.000 0.049 0.000 1.531 45 D CB 0.200 41.015 40.800 0.024 0.000 1.459 45 D HN 0.246 nan 8.370 nan 0.000 0.256 46 E N 0.597 120.812 120.200 0.026 0.000 2.097 46 E HA -0.013 4.337 4.350 0.000 0.000 0.196 46 E C 0.718 177.322 176.600 0.006 0.000 1.000 46 E CA 1.193 57.603 56.400 0.017 0.000 0.804 46 E CB -0.066 29.643 29.700 0.014 0.000 0.740 46 E HN 0.298 nan 8.360 nan 0.000 0.454 92 A N -0.088 122.712 122.820 -0.032 0.000 1.831 92 A HA -0.005 4.315 4.320 0.000 0.000 0.213 92 A C 1.458 179.004 177.584 -0.064 0.000 1.223 92 A CA 1.083 53.099 52.037 -0.035 0.000 0.604 92 A CB -0.130 18.860 19.000 -0.017 0.000 0.878 92 A HN 0.329 nan 8.150 nan 0.000 0.450 93 K N 0.230 120.590 120.400 -0.067 0.000 3.006 93 K HA 0.414 4.734 4.320 0.000 0.000 0.265 93 K C 0.379 176.901 176.600 -0.130 0.000 1.279 93 K CA 0.382 56.621 56.287 -0.079 0.000 1.229 93 K CB -0.287 32.179 32.500 -0.057 0.000 1.555 93 K HN 0.403 nan 8.250 nan 0.000 0.300 94 A N 0.073 122.772 122.820 -0.201 0.000 1.937 94 A HA 0.037 4.358 4.320 0.000 0.000 0.198 94 A C 1.359 178.641 177.584 -0.503 0.000 1.635 94 A CA 0.315 52.116 52.037 -0.394 0.000 1.111 94 A CB 0.265 18.997 19.000 -0.447 0.000 1.165 94 A HN 0.261 nan 8.150 nan 0.000 0.460 95 V N -2.172 117.536 119.914 -0.343 0.000 3.085 95 V HA 0.163 4.283 4.120 0.000 0.000 0.245 95 V C 1.823 177.780 176.094 -0.228 0.000 1.114 95 V CA 1.155 63.274 62.300 -0.302 0.000 1.108 95 V CB -0.792 30.878 31.823 -0.255 0.000 0.798 95 V HN 0.366 nan 8.190 nan 0.000 0.471 96 R N 0.511 120.904 120.500 -0.180 0.000 2.276 96 R HA 0.144 4.484 4.340 0.000 0.000 0.203 96 R C 2.391 178.657 176.300 -0.056 0.000 1.017 96 R CA 0.839 56.873 56.100 -0.110 0.000 1.010 96 R CB -0.342 29.947 30.300 -0.018 0.000 0.900 96 R HN 0.503 nan 8.270 nan 0.000 0.469 97 R N 0.097 120.556 120.500 -0.069 0.000 2.148 97 R HA -0.091 4.249 4.340 0.000 0.000 0.223 97 R C 0.832 177.117 176.300 -0.024 0.000 1.088 97 R CA 1.241 57.315 56.100 -0.043 0.000 0.985 97 R CB 0.054 30.320 30.300 -0.056 0.000 0.880 97 R HN 0.271 nan 8.270 nan 0.000 0.451 98 H N -0.676 118.322 119.070 -0.120 0.000 2.533 98 H HA 0.028 4.584 4.556 0.000 0.000 0.271 98 H C 0.986 176.278 175.328 -0.060 0.000 1.000 98 H CA 0.221 56.223 56.048 -0.077 0.000 1.149 98 H CB 0.615 30.331 29.762 -0.078 0.000 1.375 98 H HN 0.108 nan 8.280 nan 0.000 0.582 99 L N -0.161 121.072 121.223 0.018 0.000 2.446 99 L HA 0.058 4.398 4.340 0.000 0.000 0.219 99 L C 1.018 177.904 176.870 0.026 0.000 1.116 99 L CA 0.973 55.839 54.840 0.043 0.000 0.844 99 L CB 0.029 42.148 42.059 0.101 0.000 0.970 99 L HN 0.124 nan 8.230 nan 0.000 0.457 100 N N 0.435 119.128 118.700 -0.012 0.000 2.515 100 N HA -0.053 4.687 4.740 0.000 0.000 0.185 100 N C 0.292 175.780 175.510 -0.038 0.000 1.109 100 N CA 1.168 54.204 53.050 -0.023 0.000 0.903 100 N CB 0.015 38.480 38.487 -0.037 0.000 0.969 100 N HN 0.708 nan 8.380 nan 0.000 0.450 101 D N -2.280 118.089 120.400 -0.053 0.000 2.460 101 D HA 0.059 4.699 4.640 0.000 0.000 0.263 101 D C -0.018 176.264 176.300 -0.029 0.000 1.209 101 D CA -0.134 53.833 54.000 -0.056 0.000 0.818 101 D CB 0.011 40.750 40.800 -0.101 0.000 1.239 101 D HN -0.093 nan 8.370 nan 0.000 0.530 102 Q N 0.357 120.154 119.800 -0.005 0.000 2.275 102 Q HA 0.430 4.770 4.340 0.000 0.000 0.266 102 Q C -2.338 173.692 176.000 0.050 0.000 1.002 102 Q CA -1.656 54.167 55.803 0.033 0.000 0.761 102 Q CB 2.495 31.277 28.738 0.073 0.000 1.255 102 Q HN -0.232 nan 8.270 nan 0.000 0.446 103 P HA -0.084 nan 4.420 nan 0.000 0.211 103 P C -0.457 176.895 177.300 0.086 0.000 1.179 103 P CA 1.398 64.536 63.100 0.063 0.000 0.910 103 P CB 0.250 31.976 31.700 0.044 0.000 0.785 109 T N 6.484 121.042 114.554 0.007 0.000 3.483 109 T HA 0.699 5.049 4.350 0.000 0.000 0.329 109 T C -1.294 173.411 174.700 0.008 0.000 1.014 109 T CA -0.047 62.059 62.100 0.010 0.000 1.056 109 T CB 0.464 69.342 68.868 0.016 0.000 1.090 109 T HN 0.689 nan 8.240 nan 0.000 0.460 113 K N 0.509 120.919 120.400 0.016 0.000 2.400 113 K HA 0.209 4.529 4.320 0.000 0.000 0.194 113 K C 1.615 178.225 176.600 0.016 0.000 1.033 113 K CA 0.146 56.442 56.287 0.015 0.000 1.021 113 K CB 0.170 32.677 32.500 0.013 0.000 0.808 113 K HN 0.301 nan 8.250 nan 0.000 0.505 114 I N 1.185 121.766 120.570 0.019 0.000 2.876 114 I HA -0.094 4.076 4.170 0.000 0.000 0.264 114 I C 2.012 178.139 176.117 0.018 0.000 1.204 114 I CA 1.053 62.364 61.300 0.020 0.000 1.485 114 I CB -0.035 37.979 38.000 0.024 0.000 1.103 114 I HN -0.025 nan 8.210 nan 0.000 0.446 115 K N -0.147 120.263 120.400 0.017 0.000 2.097 115 K HA -0.123 4.197 4.320 0.000 0.000 0.205 115 K C 1.804 178.414 176.600 0.017 0.000 1.050 115 K CA 1.237 57.534 56.287 0.016 0.000 0.938 115 K CB 0.033 32.541 32.500 0.014 0.000 0.718 115 K HN 0.199 nan 8.250 nan 0.000 0.442 116 M N 0.571 120.180 119.600 0.015 0.000 2.447 116 M HA -0.048 4.432 4.480 0.000 0.000 0.264 116 M C 1.975 178.285 176.300 0.016 0.000 1.095 116 M CA 1.051 56.360 55.300 0.014 0.000 1.125 116 M CB -0.308 32.299 32.600 0.011 0.000 1.389 116 M HN 0.234 nan 8.290 nan 0.000 0.459 117 Q N 0.771 120.581 119.800 0.017 0.000 2.269 117 Q HA 0.065 4.405 4.340 0.000 0.000 0.201 117 Q C 1.193 177.208 176.000 0.025 0.000 0.946 117 Q CA 0.823 56.637 55.803 0.019 0.000 0.877 117 Q CB 0.298 29.046 28.738 0.018 0.000 0.963 117 Q HN 0.481 nan 8.270 nan 0.000 0.472 118 L N 1.249 122.489 121.223 0.029 0.000 2.928 118 L HA 0.069 4.409 4.340 0.000 0.000 0.246 118 L C 1.485 178.384 176.870 0.048 0.000 1.239 118 L CA -0.260 54.607 54.840 0.046 0.000 1.035 118 L CB 0.216 42.301 42.059 0.042 0.000 1.360 118 L HN 0.117 nan 8.230 nan 0.000 0.529 119 L N 0.289 121.531 121.223 0.031 0.000 2.005 119 L HA -0.080 4.260 4.340 0.000 0.000 0.207 119 L C 2.424 179.305 176.870 0.019 0.000 1.072 119 L CA 1.905 56.759 54.840 0.023 0.000 0.744 119 L CB -0.182 41.886 42.059 0.015 0.000 0.895 119 L HN 0.219 nan 8.230 nan 0.000 0.433 120 R N -1.708 118.801 120.500 0.014 0.000 2.297 120 R HA 0.058 4.398 4.340 0.000 0.000 0.197 120 R C 1.640 177.933 176.300 -0.011 0.000 0.943 120 R CA 0.820 56.919 56.100 -0.001 0.000 1.038 120 R CB -0.137 30.161 30.300 -0.003 0.000 0.957 120 R HN 0.418 nan 8.270 nan 0.000 0.484 121 T N -0.693 113.876 114.554 0.025 0.000 2.739 121 T HA 0.007 4.357 4.350 0.000 0.000 0.246 121 T C 0.118 174.785 174.700 -0.055 0.000 1.058 121 T CA 1.056 63.191 62.100 0.057 0.000 1.184 121 T CB -0.067 68.919 68.868 0.197 0.000 0.887 121 T HN 0.180 nan 8.240 nan 0.000 0.408 122 H N 0.577 119.644 119.070 -0.005 0.000 2.679 122 H HA 0.466 5.022 4.556 0.000 0.000 0.360 122 H C -2.729 172.598 175.328 -0.001 0.000 1.105 122 H CA -1.978 54.069 56.048 -0.003 0.000 1.196 122 H CB 1.251 31.011 29.762 -0.004 0.000 1.636 122 H HN 0.087 nan 8.280 nan 0.000 0.531 123 P HA 0.322 nan 4.420 nan 0.000 0.245 123 P C -0.857 176.478 177.300 0.059 0.000 1.740 123 P CA -0.292 62.839 63.100 0.051 0.000 1.125 123 P CB 0.356 32.067 31.700 0.019 0.000 1.747 132 G N 0.696 109.500 108.800 0.007 0.000 5.310 132 G HA2 0.323 4.283 3.960 0.000 0.000 0.203 132 G HA3 0.323 4.283 3.960 0.000 0.000 0.203 132 G C -0.774 174.133 174.900 0.012 0.000 0.800 132 G CA -0.050 45.055 45.100 0.009 0.000 0.754 132 G HN 0.362 nan 8.290 nan 0.000 0.308 133 I N -1.904 118.674 120.570 0.014 0.000 2.607 133 I HA 0.902 5.072 4.170 0.000 0.000 0.290 133 I C -0.004 176.136 176.117 0.037 0.000 1.129 133 I CA -0.939 60.372 61.300 0.019 0.000 1.042 133 I CB 1.249 39.249 38.000 -0.000 0.000 1.242 133 I HN 0.462 nan 8.210 nan 0.000 0.421 137 A N 2.988 125.642 122.820 -0.277 0.000 2.475 137 A HA 0.850 5.170 4.320 0.000 0.000 0.301 137 A C -2.622 174.719 177.584 -0.406 0.000 1.059 137 A CA -1.326 50.369 52.037 -0.570 0.000 0.710 137 A CB 1.745 20.525 19.000 -0.367 0.000 1.288 137 A HN 0.261 nan 8.150 nan 0.000 0.408 138 P HA 0.163 nan 4.420 nan 0.000 0.264 138 P C 0.086 177.311 177.300 -0.125 0.000 1.236 138 P CA 0.609 63.574 63.100 -0.224 0.000 0.811 138 P CB 0.030 31.623 31.700 -0.178 0.000 0.840 139 T N -0.317 114.188 114.554 -0.081 0.000 2.936 139 T HA 0.321 4.671 4.350 0.000 0.000 0.282 139 T C 0.669 175.388 174.700 0.032 0.000 1.003 139 T CA -0.650 61.441 62.100 -0.015 0.000 1.005 139 T CB 1.041 69.899 68.868 -0.017 0.000 1.097 139 T HN 0.118 nan 8.240 nan 0.000 0.532 140 F N 0.487 120.398 119.950 -0.065 0.000 2.234 140 F HA 0.086 4.613 4.527 0.000 0.000 0.296 140 F C 2.781 178.551 175.800 -0.051 0.000 1.089 140 F CA 1.282 59.246 58.000 -0.060 0.000 1.343 140 F CB -0.220 38.743 39.000 -0.063 0.000 1.040 140 F HN 0.781 nan 8.300 nan 0.000 0.498 141 Q N 0.201 120.030 119.800 0.049 0.000 2.124 141 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 141 Q C 2.029 177.967 176.000 -0.103 0.000 0.977 141 Q CA 1.685 57.472 55.803 -0.027 0.000 0.850 141 Q CB -0.144 28.607 28.738 0.023 0.000 0.901 141 Q HN 0.387 nan 8.270 nan 0.000 0.429 142 E N 0.032 120.177 120.200 -0.092 0.000 2.038 142 E HA -0.143 4.207 4.350 0.000 0.000 0.195 142 E C 2.114 178.630 176.600 -0.139 0.000 1.000 142 E CA 1.506 57.849 56.400 -0.095 0.000 0.803 142 E CB -0.165 29.490 29.700 -0.075 0.000 0.750 142 E HN 0.290 nan 8.360 nan 0.000 0.448 143 S N 0.641 116.215 115.700 -0.210 0.000 2.406 143 S HA -0.044 4.426 4.470 0.000 0.000 0.228 143 S C 2.008 176.429 174.600 -0.298 0.000 1.020 143 S CA 0.840 58.892 58.200 -0.247 0.000 0.965 143 S CB -0.000 63.026 63.200 -0.289 0.000 0.798 143 S HN 0.363 nan 8.310 nan 0.000 0.488 144 A N 1.107 123.681 122.820 -0.411 0.000 1.968 144 A HA 0.150 4.470 4.320 0.000 0.000 0.217 144 A C 2.039 179.528 177.584 -0.158 0.000 1.169 144 A CA 0.777 52.611 52.037 -0.339 0.000 0.638 144 A CB -0.465 18.294 19.000 -0.402 0.000 0.812 144 A HN 0.430 nan 8.150 nan 0.000 0.446 145 L N -0.350 120.796 121.223 -0.128 0.000 2.095 145 L HA -0.096 4.244 4.340 0.000 0.000 0.204 145 L C 2.314 179.147 176.870 -0.061 0.000 1.080 145 L CA 0.549 55.346 54.840 -0.072 0.000 0.759 145 L CB -0.313 41.712 42.059 -0.056 0.000 0.914 145 L HN 0.287 nan 8.230 nan 0.000 0.439 146 I N 0.320 120.845 120.570 -0.076 0.000 2.226 146 I HA -0.256 3.914 4.170 0.000 0.000 0.245 146 I C 2.826 178.908 176.117 -0.058 0.000 1.100 146 I CA 1.596 62.860 61.300 -0.061 0.000 1.374 146 I CB -1.379 36.581 38.000 -0.067 0.000 1.057 146 I HN 0.178 nan 8.210 nan 0.000 0.413 147 A N 0.399 123.174 122.820 -0.076 0.000 1.933 147 A HA -0.273 4.047 4.320 0.000 0.000 0.218 147 A C 2.113 179.691 177.584 -0.010 0.000 1.175 147 A CA 2.132 54.135 52.037 -0.056 0.000 0.628 147 A CB -0.754 18.206 19.000 -0.066 0.000 0.814 147 A HN 0.413 nan 8.150 nan 0.000 0.444 148 D N -0.638 119.755 120.400 -0.012 0.000 2.144 148 D HA -0.135 4.506 4.640 0.000 0.000 0.199 148 D C 1.879 178.182 176.300 0.006 0.000 0.984 148 D CA 1.128 55.133 54.000 0.009 0.000 0.834 148 D CB -0.043 40.754 40.800 -0.005 0.000 0.955 148 D HN 0.187 nan 8.370 nan 0.000 0.465 149 K N 0.104 120.499 120.400 -0.009 0.000 2.439 149 K HA 0.034 4.354 4.320 0.000 0.000 0.197 149 K C 1.822 178.419 176.600 -0.006 0.000 1.041 149 K CA 0.058 56.340 56.287 -0.008 0.000 0.970 149 K CB -0.173 32.318 32.500 -0.015 0.000 0.773 149 K HN 0.322 nan 8.250 nan 0.000 0.479 150 L N 0.603 121.821 121.223 -0.009 0.000 2.549 150 L HA -0.059 4.281 4.340 0.000 0.000 0.229 150 L C 1.733 178.604 176.870 0.003 0.000 1.158 150 L CA 0.345 55.176 54.840 -0.014 0.000 0.842 150 L CB -0.156 41.880 42.059 -0.039 0.000 0.952 150 L HN 0.058 nan 8.230 nan 0.000 0.452 151 L N -1.367 119.867 121.223 0.019 0.000 2.610 151 L HA -0.012 4.328 4.340 0.000 0.000 0.232 151 L C 1.209 178.090 176.870 0.018 0.000 1.149 151 L CA 0.339 55.196 54.840 0.029 0.000 0.872 151 L CB -0.024 42.059 42.059 0.040 0.000 0.992 151 L HN 0.105 nan 8.230 nan 0.000 0.447 152 S N -1.801 113.905 115.700 0.010 0.000 2.855 152 S HA 0.180 4.650 4.470 0.000 0.000 0.249 152 S C 0.602 175.204 174.600 0.004 0.000 1.033 152 S CA -0.048 58.156 58.200 0.007 0.000 1.038 152 S CB 1.334 64.537 63.200 0.005 0.000 0.960 152 S HN 0.185 nan 8.310 nan 0.000 0.548 153 V N -0.279 119.636 119.914 0.002 0.000 3.163 153 V HA 0.315 4.435 4.120 0.000 0.000 0.217 153 V C 0.426 176.519 176.094 -0.002 0.000 1.540 153 V CA 0.128 62.428 62.300 0.000 0.000 1.205 153 V CB 0.239 32.060 31.823 -0.003 0.000 1.110 153 V HN 0.408 nan 8.190 nan 0.000 0.482 154 M N -0.549 119.047 119.600 -0.007 0.000 2.564 154 M HA 0.403 4.883 4.480 0.000 0.000 0.254 154 M C 0.974 177.269 176.300 -0.008 0.000 1.299 154 M CA 0.398 55.691 55.300 -0.012 0.000 1.143 154 M CB 0.593 33.177 32.600 -0.027 0.000 1.427 154 M HN 0.205 nan 8.290 nan 0.000 0.538 155 K N 0.317 120.717 120.400 -0.001 0.000 1.844 155 K HA -0.232 4.088 4.320 0.000 0.000 0.160 155 K C -0.032 176.576 176.600 0.014 0.000 1.448 155 K CA 1.216 57.514 56.287 0.018 0.000 0.446 155 K CB -1.345 31.169 32.500 0.024 0.000 0.635 155 K HN 0.385 nan 8.250 nan 0.000 0.848 166 Y N 1.645 122.014 120.300 0.114 0.000 2.944 166 Y HA 0.759 5.309 4.550 0.000 0.000 0.312 166 Y C -1.531 174.501 175.900 0.220 0.000 1.417 166 Y CA -1.267 56.918 58.100 0.142 0.000 1.105 166 Y CB 1.094 39.574 38.460 0.034 0.000 1.364 166 Y HN 0.407 nan 8.280 nan 0.000 0.540 167 N N 0.977 119.849 118.700 0.287 0.000 2.284 167 N HA 0.225 4.965 4.740 0.000 0.000 0.300 167 N C -2.112 173.605 175.510 0.345 0.000 1.047 167 N CA -0.590 52.620 53.050 0.266 0.000 0.821 167 N CB 1.913 40.642 38.487 0.403 0.000 1.337 167 N HN 0.674 nan 8.380 nan 0.000 0.482 168 D N 1.660 122.214 120.400 0.257 0.000 2.381 168 D HA 0.324 4.964 4.640 0.000 0.000 0.235 168 D C -2.520 173.949 176.300 0.283 0.000 1.068 168 D CA -1.817 52.349 54.000 0.277 0.000 0.832 168 D CB 1.966 42.860 40.800 0.157 0.000 1.101 168 D HN 0.125 nan 8.370 nan 0.000 0.515 169 P HA 0.019 nan 4.420 nan 0.000 0.256 169 P C 1.366 178.753 177.300 0.145 0.000 1.688 169 P CA -0.205 63.011 63.100 0.192 0.000 1.162 169 P CB 0.389 32.150 31.700 0.101 0.000 1.870 170 V N 0.375 120.375 119.914 0.143 0.000 2.626 170 V HA -0.050 4.070 4.120 0.000 0.000 0.252 170 V C 0.928 177.067 176.094 0.074 0.000 1.067 170 V CA 1.268 63.621 62.300 0.089 0.000 1.081 170 V CB -0.536 31.324 31.823 0.062 0.000 0.686 170 V HN 0.417 nan 8.190 nan 0.000 0.468 171 S N -1.399 114.353 115.700 0.088 0.000 2.632 171 S HA 0.506 4.976 4.470 0.000 0.000 0.289 171 S C 0.762 175.402 174.600 0.066 0.000 1.115 171 S CA 0.165 58.405 58.200 0.066 0.000 0.889 171 S CB 2.081 65.315 63.200 0.057 0.000 1.116 171 S HN 0.307 nan 8.310 nan 0.000 0.486 172 S N 1.699 117.426 115.700 0.046 0.000 2.515 172 S HA 0.130 4.600 4.470 0.000 0.000 0.231 172 S C 1.224 175.845 174.600 0.036 0.000 0.987 172 S CA 0.685 58.905 58.200 0.034 0.000 0.936 172 S CB -0.320 62.894 63.200 0.023 0.000 0.766 172 S HN 0.608 nan 8.310 nan 0.000 0.528 173 L N -0.676 120.576 121.223 0.049 0.000 2.685 173 L HA 0.300 4.640 4.340 0.000 0.000 0.235 173 L C 0.256 177.179 176.870 0.088 0.000 1.070 173 L CA 0.171 55.043 54.840 0.052 0.000 0.888 173 L CB 0.448 42.531 42.059 0.039 0.000 1.203 173 L HN 0.035 nan 8.230 nan 0.000 0.499 174 S N -0.252 115.513 115.700 0.109 0.000 2.599 174 S HA 0.738 5.208 4.470 0.000 0.000 0.287 174 S C -1.043 173.699 174.600 0.237 0.000 1.105 174 S CA -0.474 57.818 58.200 0.153 0.000 0.899 174 S CB 2.472 65.713 63.200 0.068 0.000 1.100 174 S HN 0.138 nan 8.310 nan 0.000 0.482 175 F N 0.177 120.134 119.950 0.011 0.000 2.715 175 F HA 0.918 5.445 4.527 0.000 0.000 0.318 175 F C -1.191 174.616 175.800 0.012 0.000 1.141 175 F CA -1.060 56.949 58.000 0.016 0.000 0.950 175 F CB 1.347 40.360 39.000 0.021 0.000 1.374 175 F HN 0.507 nan 8.300 nan 0.000 0.477 176 E N 1.601 121.649 120.200 -0.252 0.000 2.294 176 E HA 0.492 4.842 4.350 0.000 0.000 0.272 176 E C -3.028 173.496 176.600 -0.126 0.000 0.896 176 E CA -2.327 53.864 56.400 -0.349 0.000 0.802 176 E CB 2.059 31.662 29.700 -0.162 0.000 1.267 176 E HN 0.349 nan 8.360 nan 0.000 0.406 177 P HA 0.055 nan 4.420 nan 0.000 0.262 177 P C -1.076 176.264 177.300 0.067 0.000 1.182 177 P CA 0.266 63.418 63.100 0.087 0.000 0.761 177 P CB 0.785 32.551 31.700 0.110 0.000 0.795 178 S N 0.650 116.220 115.700 -0.216 0.000 2.570 178 S HA 0.651 5.121 4.470 0.000 0.000 0.286 178 S C 0.167 174.071 174.600 -1.160 0.000 1.099 178 S CA -0.677 57.239 58.200 -0.473 0.000 0.913 178 S CB 1.506 64.425 63.200 -0.468 0.000 1.085 178 S HN 0.484 nan 8.310 nan 0.000 0.480 210 F N 0.823 120.794 119.950 0.035 0.000 2.462 210 F HA 0.720 5.247 4.527 0.000 0.000 0.360 210 F C 0.857 176.688 175.800 0.050 0.000 1.134 210 F CA -0.376 57.651 58.000 0.045 0.000 1.148 210 F CB 0.150 39.168 39.000 0.030 0.000 1.147 210 F HN 0.669 nan 8.300 nan 0.000 0.550 211 E N 2.678 122.994 120.200 0.193 0.000 2.182 211 E HA -0.034 4.316 4.350 0.000 0.000 0.195 211 E C 1.122 177.808 176.600 0.143 0.000 0.933 211 E CA 0.744 57.228 56.400 0.140 0.000 0.940 211 E CB -0.486 29.291 29.700 0.129 0.000 0.945 211 E HN 0.770 nan 8.360 nan 0.000 0.477 212 Y N 2.021 122.391 120.300 0.116 0.000 2.502 212 Y HA 0.047 4.597 4.550 0.000 0.000 0.295 212 Y C 1.653 177.615 175.900 0.103 0.000 1.193 212 Y CA 0.633 58.797 58.100 0.106 0.000 1.295 212 Y CB 0.134 38.634 38.460 0.066 0.000 1.059 212 Y HN 0.015 nan 8.280 nan 0.000 0.514 213 T N -0.682 114.016 114.554 0.239 0.000 3.074 213 T HA -0.060 4.290 4.350 0.000 0.000 0.181 213 T C 1.629 176.377 174.700 0.079 0.000 0.714 213 T CA 0.064 62.260 62.100 0.161 0.000 2.341 213 T CB -0.703 68.272 68.868 0.180 0.000 2.346 213 T HN 0.034 nan 8.240 nan 0.000 0.391 214 L N 1.609 122.837 121.223 0.009 0.000 2.081 214 L HA -0.006 4.334 4.340 0.000 0.000 0.212 214 L C 2.509 179.343 176.870 -0.060 0.000 1.080 214 L CA 2.101 56.874 54.840 -0.113 0.000 0.754 214 L CB -1.255 40.576 42.059 -0.380 0.000 0.893 214 L HN 0.486 nan 8.230 nan 0.000 0.433 215 A N -1.023 121.812 122.820 0.025 0.000 1.898 215 A HA -0.231 4.090 4.320 0.000 0.000 0.216 215 A C 2.309 179.828 177.584 -0.109 0.000 1.181 215 A CA 1.889 53.891 52.037 -0.057 0.000 0.620 215 A CB -0.782 18.226 19.000 0.015 0.000 0.819 215 A HN 0.677 nan 8.150 nan 0.000 0.442 216 N N -1.655 117.069 118.700 0.040 0.000 2.336 216 N HA -0.127 4.613 4.740 0.000 0.000 0.177 216 N C 1.954 177.494 175.510 0.051 0.000 1.018 216 N CA 0.932 54.059 53.050 0.127 0.000 0.878 216 N CB 0.029 38.608 38.487 0.154 0.000 0.997 216 N HN 0.428 nan 8.380 nan 0.000 0.433 217 Q N 1.217 121.026 119.800 0.015 0.000 2.084 217 Q HA -0.057 4.283 4.340 0.000 0.000 0.202 217 Q C 2.013 177.965 176.000 -0.080 0.000 0.978 217 Q CA 1.374 57.161 55.803 -0.026 0.000 0.844 217 Q CB -0.228 28.494 28.738 -0.027 0.000 0.898 217 Q HN 0.357 nan 8.270 nan 0.000 0.426 218 M N -0.678 118.868 119.600 -0.090 0.000 2.213 218 M HA -0.151 4.329 4.480 0.000 0.000 0.263 218 M C 1.727 177.959 176.300 -0.113 0.000 1.062 218 M CA 1.098 56.332 55.300 -0.111 0.000 1.105 218 M CB -0.129 32.399 32.600 -0.119 0.000 1.385 218 M HN 0.424 nan 8.290 nan 0.000 0.417 219 L N 0.078 121.243 121.223 -0.096 0.000 1.994 219 L HA -0.175 4.165 4.340 0.000 0.000 0.208 219 L C 2.400 179.239 176.870 -0.050 0.000 1.071 219 L CA 2.684 57.492 54.840 -0.053 0.000 0.745 219 L CB -1.477 40.618 42.059 0.060 0.000 0.892 219 L HN 0.509 nan 8.230 nan 0.000 0.431 220 T N -2.379 112.141 114.554 -0.057 0.000 2.867 220 T HA -0.045 4.305 4.350 0.000 0.000 0.268 220 T C 1.967 176.542 174.700 -0.207 0.000 1.057 220 T CA 1.033 63.079 62.100 -0.090 0.000 1.136 220 T CB -0.518 68.308 68.868 -0.070 0.000 0.874 220 T HN 0.381 nan 8.240 nan 0.000 0.466 221 A N 1.042 123.687 122.820 -0.291 0.000 1.929 221 A HA 0.258 4.578 4.320 0.000 0.000 0.216 221 A C 2.436 179.847 177.584 -0.288 0.000 1.176 221 A CA 1.396 53.114 52.037 -0.533 0.000 0.628 221 A CB -0.703 18.024 19.000 -0.455 0.000 0.816 221 A HN 0.548 nan 8.150 nan 0.000 0.444 222 M N -0.783 118.733 119.600 -0.139 0.000 2.236 222 M HA 0.002 4.482 4.480 0.000 0.000 0.266 222 M C 2.228 178.527 176.300 -0.002 0.000 1.070 222 M CA 1.247 56.519 55.300 -0.047 0.000 1.137 222 M CB -0.096 32.476 32.600 -0.047 0.000 1.378 222 M HN 0.426 nan 8.290 nan 0.000 0.426 223 A N -0.508 122.295 122.820 -0.028 0.000 1.968 223 A HA -0.199 4.121 4.320 0.000 0.000 0.217 223 A C 1.922 179.543 177.584 0.063 0.000 1.169 223 A CA 1.492 53.539 52.037 0.017 0.000 0.638 223 A CB -0.638 18.356 19.000 -0.010 0.000 0.812 223 A HN 0.662 nan 8.150 nan 0.000 0.446 224 Q N -0.861 118.935 119.800 -0.006 0.000 2.311 224 Q HA -0.010 4.330 4.340 0.000 0.000 0.203 224 Q C 1.847 177.902 176.000 0.090 0.000 0.954 224 Q CA 0.933 56.752 55.803 0.026 0.000 0.885 224 Q CB -0.233 28.478 28.738 -0.045 0.000 0.963 224 Q HN 0.600 nan 8.270 nan 0.000 0.471 225 G N -0.521 108.333 108.800 0.090 0.000 2.453 225 G HA2 -0.256 3.704 3.960 0.000 0.000 0.215 225 G HA3 -0.256 3.704 3.960 0.000 0.000 0.215 225 G C 1.066 176.011 174.900 0.076 0.000 1.147 225 G CA 0.283 45.454 45.100 0.119 0.000 0.802 225 G HN 0.454 nan 8.290 nan 0.000 0.535 226 Y N 2.064 122.355 120.300 -0.015 0.000 2.224 226 Y HA 0.038 4.588 4.550 0.000 0.000 0.289 226 Y C 2.711 178.591 175.900 -0.033 0.000 1.146 226 Y CA 1.293 59.378 58.100 -0.025 0.000 1.182 226 Y CB -0.063 38.385 38.460 -0.020 0.000 0.983 226 Y HN 0.218 nan 8.280 nan 0.000 0.524 227 A N -0.134 122.689 122.820 0.005 0.000 2.119 227 A HA 0.140 4.460 4.320 0.000 0.000 0.216 227 A C 2.282 179.790 177.584 -0.127 0.000 1.152 227 A CA 1.053 53.047 52.037 -0.071 0.000 0.708 227 A CB -1.080 17.942 19.000 0.037 0.000 0.805 227 A HN 0.555 nan 8.150 nan 0.000 0.460 228 A N 0.275 123.017 122.820 -0.130 0.000 1.872 228 A HA -0.095 4.225 4.320 0.000 0.000 0.214 228 A C 1.908 179.276 177.584 -0.360 0.000 1.187 228 A CA 1.408 53.295 52.037 -0.249 0.000 0.614 228 A CB -0.445 18.406 19.000 -0.249 0.000 0.826 228 A HN 0.571 nan 8.150 nan 0.000 0.442 229 E N -0.103 119.916 120.200 -0.301 0.000 2.017 229 E HA -0.167 4.183 4.350 0.000 0.000 0.193 229 E C 1.925 178.371 176.600 -0.258 0.000 0.997 229 E CA 1.239 57.474 56.400 -0.276 0.000 0.804 229 E CB -0.327 29.244 29.700 -0.214 0.000 0.757 229 E HN 0.471 nan 8.360 nan 0.000 0.448 230 I N 1.839 122.218 120.570 -0.319 0.000 2.248 230 I HA -0.271 3.899 4.170 0.000 0.000 0.248 230 I C 2.732 178.743 176.117 -0.176 0.000 1.107 230 I CA 1.694 62.828 61.300 -0.276 0.000 1.373 230 I CB -1.561 36.212 38.000 -0.379 0.000 1.055 230 I HN 0.122 nan 8.210 nan 0.000 0.418 231 S N 0.967 116.568 115.700 -0.166 0.000 2.406 231 S HA 0.022 4.492 4.470 0.000 0.000 0.228 231 S C 2.128 176.673 174.600 -0.092 0.000 1.020 231 S CA 0.761 58.899 58.200 -0.104 0.000 0.965 231 S CB -0.329 62.824 63.200 -0.080 0.000 0.798 231 S HN 0.393 nan 8.310 nan 0.000 0.488 232 A N 1.829 124.566 122.820 -0.139 0.000 1.975 232 A HA 0.240 4.560 4.320 0.000 0.000 0.215 232 A C 2.250 179.789 177.584 -0.074 0.000 1.170 232 A CA 0.807 52.782 52.037 -0.103 0.000 0.656 232 A CB -0.561 18.331 19.000 -0.179 0.000 0.821 232 A HN 0.518 nan 8.150 nan 0.000 0.449 233 R N 0.543 120.986 120.500 -0.095 0.000 2.096 233 R HA -0.172 4.168 4.340 0.000 0.000 0.235 233 R C 2.379 178.650 176.300 -0.049 0.000 1.127 233 R CA 1.725 57.782 56.100 -0.071 0.000 0.968 233 R CB -0.233 30.015 30.300 -0.087 0.000 0.861 233 R HN 0.679 nan 8.270 nan 0.000 0.440 234 R N -0.619 119.851 120.500 -0.050 0.000 2.115 234 R HA 0.018 4.358 4.340 0.000 0.000 0.226 234 R C 1.363 177.651 176.300 -0.020 0.000 1.100 234 R CA 1.559 57.639 56.100 -0.033 0.000 0.980 234 R CB -0.356 29.924 30.300 -0.033 0.000 0.875 234 R HN 0.148 nan 8.270 nan 0.000 0.445 235 N N 1.369 120.059 118.700 -0.017 0.000 2.250 235 N HA 0.002 4.742 4.740 0.000 0.000 0.181 235 N C 1.733 177.244 175.510 0.001 0.000 1.017 235 N CA 1.568 54.616 53.050 -0.002 0.000 0.866 235 N CB -0.250 38.242 38.487 0.009 0.000 0.985 235 N HN 0.376 nan 8.380 nan 0.000 0.429 236 A N 1.104 123.922 122.820 -0.003 0.000 1.877 236 A HA -0.089 4.231 4.320 0.000 0.000 0.216 236 A C 2.001 179.584 177.584 -0.002 0.000 1.186 236 A CA 1.336 53.373 52.037 0.001 0.000 0.620 236 A CB -0.373 18.626 19.000 -0.002 0.000 0.822 236 A HN 0.095 nan 8.150 nan 0.000 0.443 237 M N -0.363 119.233 119.600 -0.008 0.000 2.296 237 M HA -0.090 4.390 4.480 0.000 0.000 0.265 237 M C 1.599 177.896 176.300 -0.005 0.000 1.064 237 M CA 1.554 56.849 55.300 -0.008 0.000 1.109 237 M CB -1.514 31.079 32.600 -0.013 0.000 1.396 237 M HN 0.488 nan 8.290 nan 0.000 0.430 238 D N 0.800 121.198 120.400 -0.004 0.000 2.097 238 D HA -0.166 4.474 4.640 0.000 0.000 0.197 238 D C 1.753 178.054 176.300 0.002 0.000 0.984 238 D CA 1.252 55.251 54.000 -0.002 0.000 0.826 238 D CB -0.138 40.662 40.800 -0.001 0.000 0.973 238 D HN 0.239 nan 8.370 nan 0.000 0.460 239 N N -0.376 118.327 118.700 0.004 0.000 2.289 239 N HA -0.067 4.673 4.740 0.000 0.000 0.184 239 N C 1.454 176.968 175.510 0.007 0.000 1.016 239 N CA 1.346 54.400 53.050 0.007 0.000 0.872 239 N CB -0.265 38.229 38.487 0.011 0.000 0.973 239 N HN 0.204 nan 8.380 nan 0.000 0.433 240 A N -0.516 122.306 122.820 0.004 0.000 1.898 240 A HA -0.050 4.270 4.320 0.000 0.000 0.216 240 A C 2.348 179.933 177.584 0.002 0.000 1.181 240 A CA 1.758 53.797 52.037 0.004 0.000 0.620 240 A CB -0.817 18.184 19.000 0.000 0.000 0.819 240 A HN 0.337 nan 8.150 nan 0.000 0.442 241 S N -0.244 115.456 115.700 -0.000 0.000 2.382 241 S HA -0.152 4.318 4.470 0.000 0.000 0.228 241 S C 2.007 176.608 174.600 0.002 0.000 1.027 241 S CA 1.767 59.966 58.200 -0.002 0.000 0.991 241 S CB -0.222 62.976 63.200 -0.003 0.000 0.823 241 S HN 0.556 nan 8.310 nan 0.000 0.469 242 K N 1.848 122.251 120.400 0.005 0.000 2.026 242 K HA 0.033 4.353 4.320 0.000 0.000 0.208 242 K C 1.686 178.294 176.600 0.012 0.000 1.048 242 K CA 1.560 57.852 56.287 0.008 0.000 0.929 242 K CB -0.514 31.991 32.500 0.009 0.000 0.713 242 K HN 0.384 nan 8.250 nan 0.000 0.439 243 N N -0.511 118.197 118.700 0.013 0.000 2.142 243 N HA -0.116 4.624 4.740 0.000 0.000 0.186 243 N C 1.647 177.171 175.510 0.022 0.000 1.023 243 N CA 1.023 54.084 53.050 0.019 0.000 0.852 243 N CB -0.174 38.324 38.487 0.018 0.000 0.998 243 N HN 0.266 nan 8.380 nan 0.000 0.424 244 A N 0.770 123.598 122.820 0.013 0.000 1.883 244 A HA -0.082 4.238 4.320 0.000 0.000 0.217 244 A C 2.330 179.921 177.584 0.011 0.000 1.186 244 A CA 1.953 53.995 52.037 0.007 0.000 0.624 244 A CB -1.366 17.631 19.000 -0.006 0.000 0.822 244 A HN 0.411 nan 8.150 nan 0.000 0.444 245 G N -0.276 108.530 108.800 0.010 0.000 2.421 245 G HA2 -0.239 3.721 3.960 0.000 0.000 0.216 245 G HA3 -0.239 3.721 3.960 0.000 0.000 0.216 245 G C 1.107 176.023 174.900 0.027 0.000 1.171 245 G CA 1.255 46.362 45.100 0.012 0.000 0.775 245 G HN 0.459 nan 8.290 nan 0.000 0.543 246 D N -0.095 120.323 120.400 0.029 0.000 2.149 246 D HA -0.123 4.517 4.640 0.000 0.000 0.198 246 D C 2.251 178.586 176.300 0.059 0.000 0.990 246 D CA 0.809 54.831 54.000 0.037 0.000 0.839 246 D CB -0.290 40.528 40.800 0.030 0.000 0.948 246 D HN 0.369 nan 8.370 nan 0.000 0.460 247 M N -0.160 119.485 119.600 0.074 0.000 2.200 247 M HA -0.081 4.399 4.480 0.000 0.000 0.265 247 M C 1.848 178.267 176.300 0.197 0.000 1.066 247 M CA 1.083 56.465 55.300 0.137 0.000 1.127 247 M CB 0.090 32.770 32.600 0.133 0.000 1.379 247 M HN -0.055 nan 8.290 nan 0.000 0.420 248 I N 0.991 121.624 120.570 0.105 0.000 2.208 248 I HA -0.347 3.823 4.170 0.000 0.000 0.245 248 I C 1.668 177.855 176.117 0.117 0.000 1.097 248 I CA 1.295 62.646 61.300 0.085 0.000 1.363 248 I CB -0.761 37.249 38.000 0.017 0.000 1.051 248 I HN 0.389 nan 8.210 nan 0.000 0.413 249 N N 0.957 119.708 118.700 0.085 0.000 2.120 249 N HA -0.153 4.587 4.740 0.000 0.000 0.188 249 N C 1.838 177.399 175.510 0.084 0.000 1.024 249 N CA 1.176 54.268 53.050 0.071 0.000 0.852 249 N CB -0.302 38.213 38.487 0.046 0.000 1.003 249 N HN 0.277 nan 8.380 nan 0.000 0.424 250 R N -0.353 120.202 120.500 0.091 0.000 2.080 250 R HA -0.116 4.224 4.340 0.000 0.000 0.236 250 R C 1.879 178.195 176.300 0.026 0.000 1.137 250 R CA 1.462 57.585 56.100 0.039 0.000 0.943 250 R CB -0.578 29.729 30.300 0.012 0.000 0.846 250 R HN 0.325 nan 8.270 nan 0.000 0.431 251 Y N 0.623 120.941 120.300 0.030 0.000 2.333 251 Y HA -0.170 4.380 4.550 0.000 0.000 0.290 251 Y C 2.624 178.569 175.900 0.075 0.000 1.144 251 Y CA 1.375 59.503 58.100 0.046 0.000 1.228 251 Y CB -0.046 38.433 38.460 0.031 0.000 0.985 251 Y HN 0.052 nan 8.280 nan 0.000 0.542 252 S N -0.203 115.615 115.700 0.197 0.000 2.368 252 S HA -0.135 4.335 4.470 0.000 0.000 0.224 252 S C 1.898 176.592 174.600 0.157 0.000 1.029 252 S CA 1.137 59.426 58.200 0.150 0.000 0.988 252 S CB -0.263 62.988 63.200 0.084 0.000 0.838 252 S HN 0.294 nan 8.310 nan 0.000 0.462 253 I N 1.373 122.002 120.570 0.098 0.000 2.493 253 I HA -0.058 4.112 4.170 0.000 0.000 0.254 253 I C 2.092 178.242 176.117 0.056 0.000 1.160 253 I CA 0.946 62.285 61.300 0.065 0.000 1.445 253 I CB -1.168 36.850 38.000 0.030 0.000 1.086 253 I HN 0.276 nan 8.210 nan 0.000 0.433 254 L N -0.497 120.761 121.223 0.057 0.000 2.131 254 L HA -0.222 4.118 4.340 0.000 0.000 0.206 254 L C 2.726 179.646 176.870 0.083 0.000 1.087 254 L CA 1.020 55.876 54.840 0.027 0.000 0.767 254 L CB -0.365 41.665 42.059 -0.048 0.000 0.917 254 L HN 0.139 nan 8.230 nan 0.000 0.441 255 Y N 0.437 120.758 120.300 0.036 0.000 2.200 255 Y HA -0.242 4.308 4.550 0.000 0.000 0.290 255 Y C 2.330 178.244 175.900 0.024 0.000 1.137 255 Y CA 1.836 59.961 58.100 0.041 0.000 1.163 255 Y CB -0.173 38.321 38.460 0.057 0.000 0.988 255 Y HN 0.236 nan 8.280 nan 0.000 0.518 256 N N 0.474 119.238 118.700 0.107 0.000 2.309 256 N HA -0.121 4.619 4.740 0.000 0.000 0.182 256 N C 1.733 177.203 175.510 -0.068 0.000 1.018 256 N CA 1.068 54.120 53.050 0.004 0.000 0.876 256 N CB -0.251 38.291 38.487 0.091 0.000 0.972 256 N HN 0.461 nan 8.380 nan 0.000 0.434 257 R N -0.339 120.133 120.500 -0.047 0.000 2.148 257 R HA 0.049 4.389 4.340 0.000 0.000 0.223 257 R C 1.468 177.716 176.300 -0.087 0.000 1.088 257 R CA 1.081 57.150 56.100 -0.053 0.000 0.985 257 R CB -0.084 30.197 30.300 -0.032 0.000 0.880 257 R HN 0.217 nan 8.270 nan 0.000 0.451 258 T N 0.253 114.725 114.554 -0.137 0.000 2.978 258 T HA -0.017 4.333 4.350 0.000 0.000 0.262 258 T C 1.719 176.286 174.700 -0.221 0.000 1.063 258 T CA 0.448 62.453 62.100 -0.159 0.000 1.140 258 T CB 0.001 68.775 68.868 -0.156 0.000 0.886 258 T HN 0.230 nan 8.240 nan 0.000 0.470 259 R N 1.306 121.597 120.500 -0.348 0.000 2.091 259 R HA -0.128 4.212 4.340 0.000 0.000 0.238 259 R C 2.332 178.540 176.300 -0.153 0.000 1.136 259 R CA 1.555 57.463 56.100 -0.321 0.000 0.959 259 R CB -0.148 29.932 30.300 -0.367 0.000 0.856 259 R HN 0.474 nan 8.270 nan 0.000 0.437 260 Q N -0.641 119.091 119.800 -0.113 0.000 2.167 260 Q HA -0.071 4.269 4.340 0.000 0.000 0.202 260 Q C 2.052 178.016 176.000 -0.059 0.000 0.970 260 Q CA 1.246 57.009 55.803 -0.066 0.000 0.855 260 Q CB 0.025 28.735 28.738 -0.047 0.000 0.911 260 Q HN 0.421 nan 8.270 nan 0.000 0.438 261 A N 0.499 123.277 122.820 -0.071 0.000 1.873 261 A HA -0.108 4.212 4.320 0.000 0.000 0.215 261 A C 2.338 179.892 177.584 -0.051 0.000 1.186 261 A CA 1.100 53.104 52.037 -0.055 0.000 0.616 261 A CB -0.634 18.332 19.000 -0.056 0.000 0.823 261 A HN 0.188 nan 8.150 nan 0.000 0.442 262 V N 0.614 120.488 119.914 -0.066 0.000 2.332 262 V HA -0.253 3.867 4.120 0.000 0.000 0.248 262 V C 2.444 178.514 176.094 -0.039 0.000 1.055 262 V CA 1.738 64.006 62.300 -0.052 0.000 1.038 262 V CB -0.679 31.105 31.823 -0.065 0.000 0.651 262 V HN 0.490 nan 8.190 nan 0.000 0.450 263 I N 0.218 120.763 120.570 -0.042 0.000 2.163 263 I HA -0.185 3.985 4.170 0.000 0.000 0.240 263 I C 2.562 178.666 176.117 -0.022 0.000 1.081 263 I CA 2.051 63.334 61.300 -0.028 0.000 1.353 263 I CB -1.626 36.357 38.000 -0.028 0.000 1.054 263 I HN 0.340 nan 8.210 nan 0.000 0.407 264 T N 1.479 116.018 114.554 -0.024 0.000 2.643 264 T HA -0.152 4.198 4.350 0.000 0.000 0.264 264 T C 1.748 176.438 174.700 -0.017 0.000 1.045 264 T CA 1.617 63.705 62.100 -0.019 0.000 1.155 264 T CB -0.347 68.509 68.868 -0.020 0.000 0.863 264 T HN 0.221 nan 8.240 nan 0.000 0.420 265 N N 0.902 119.590 118.700 -0.019 0.000 2.036 265 N HA -0.119 4.621 4.740 0.000 0.000 0.195 265 N C 1.904 177.406 175.510 -0.013 0.000 1.037 265 N CA 1.296 54.336 53.050 -0.016 0.000 0.855 265 N CB -0.491 37.985 38.487 -0.018 0.000 1.033 265 N HN 0.378 nan 8.380 nan 0.000 0.423 266 E N 0.358 120.549 120.200 -0.014 0.000 2.153 266 E HA -0.076 4.274 4.350 0.000 0.000 0.194 266 E C 1.704 178.299 176.600 -0.009 0.000 0.988 266 E CA 0.388 56.782 56.400 -0.011 0.000 0.811 266 E CB -0.319 29.374 29.700 -0.011 0.000 0.746 266 E HN 0.267 nan 8.360 nan 0.000 0.466 267 L N -0.639 120.578 121.223 -0.010 0.000 2.217 267 L HA -0.009 4.331 4.340 0.000 0.000 0.211 267 L C 1.928 178.794 176.870 -0.007 0.000 1.107 267 L CA 1.059 55.895 54.840 -0.008 0.000 0.783 267 L CB -0.241 41.813 42.059 -0.008 0.000 0.919 267 L HN 0.055 nan 8.230 nan 0.000 0.442 268 V N 0.848 120.757 119.914 -0.008 0.000 2.307 268 V HA -0.230 3.890 4.120 0.000 0.000 0.245 268 V C 2.248 178.338 176.094 -0.005 0.000 1.045 268 V CA 1.863 64.159 62.300 -0.007 0.000 1.024 268 V CB -0.906 30.913 31.823 -0.008 0.000 0.651 268 V HN 0.642 nan 8.190 nan 0.000 0.449 269 D N -0.208 120.188 120.400 -0.005 0.000 2.312 269 D HA -0.130 4.510 4.640 0.000 0.000 0.211 269 D C 1.921 178.218 176.300 -0.004 0.000 0.964 269 D CA 0.757 54.755 54.000 -0.004 0.000 0.877 269 D CB -0.151 40.646 40.800 -0.004 0.000 0.924 269 D HN 0.354 nan 8.370 nan 0.000 0.515 270 I N 0.931 121.498 120.570 -0.004 0.000 2.406 270 I HA -0.125 4.045 4.170 0.000 0.000 0.249 270 I C 2.277 178.393 176.117 -0.003 0.000 1.122 270 I CA 0.419 61.717 61.300 -0.003 0.000 1.431 270 I CB -0.374 37.624 38.000 -0.003 0.000 1.087 270 I HN 0.012 nan 8.210 nan 0.000 0.424 271 I N 0.569 121.138 120.570 -0.003 0.000 2.584 271 I HA -0.124 4.046 4.170 0.000 0.000 0.255 271 I C 2.388 178.503 176.117 -0.003 0.000 1.145 271 I CA 0.984 62.283 61.300 -0.003 0.000 1.462 271 I CB -1.646 36.352 38.000 -0.003 0.000 1.102 271 I HN 0.153 nan 8.210 nan 0.000 0.433 272 T N 1.086 115.639 114.554 -0.003 0.000 2.803 272 T HA -0.102 4.248 4.350 0.000 0.000 0.269 272 T C 1.940 176.638 174.700 -0.002 0.000 1.052 272 T CA 1.442 63.541 62.100 -0.003 0.000 1.136 272 T CB -0.533 68.333 68.868 -0.003 0.000 0.864 272 T HN 0.526 nan 8.240 nan 0.000 0.467 273 G N 0.888 109.686 108.800 -0.002 0.000 2.403 273 G HA2 0.080 4.040 3.960 0.000 0.000 0.216 273 G HA3 0.080 4.040 3.960 0.000 0.000 0.216 273 G C 1.779 176.679 174.900 -0.001 0.000 1.154 273 G CA 0.631 45.730 45.100 -0.002 0.000 0.784 273 G HN 0.565 nan 8.290 nan 0.000 0.538 274 A N 0.318 123.137 122.820 -0.001 0.000 2.015 274 A HA 0.197 4.517 4.320 0.000 0.000 0.219 274 A C 1.746 179.329 177.584 -0.001 0.000 1.163 274 A CA 1.275 53.312 52.037 -0.001 0.000 0.646 274 A CB -0.081 18.918 19.000 -0.001 0.000 0.806 274 A HN 0.201 nan 8.150 nan 0.000 0.448 275 S N 0.871 116.570 115.700 -0.001 0.000 3.334 275 S HA 0.511 4.981 4.470 0.000 0.000 0.188 275 S C -0.272 174.327 174.600 -0.001 0.000 1.404 275 S CA -0.361 57.838 58.200 -0.001 0.000 1.040 275 S CB 0.123 63.322 63.200 -0.002 0.000 1.352 275 S HN 0.398 nan 8.310 nan 0.000 0.501 276 S N 0.000 115.699 115.700 -0.001 0.000 2.498 276 S HA 0.000 4.470 4.470 0.000 0.000 0.327 276 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 276 S CB 0.000 63.199 63.200 -0.001 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517