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 2w6f_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 0.000 177.579 177.584 -0.009 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.002 0.000 0.831 2 T N 2.565 117.121 114.554 0.004 0.000 2.886 2 T HA 0.462 4.812 4.350 -0.000 0.000 0.292 2 T C 1.424 176.137 174.700 0.022 0.000 1.012 2 T CA -0.602 61.498 62.100 0.001 0.000 0.982 2 T CB 1.191 70.065 68.868 0.011 0.000 1.018 2 T HN 0.566 nan 8.240 nan 0.000 0.451 3 L N 1.599 122.817 121.223 -0.007 0.000 2.137 3 L HA -0.164 4.176 4.340 -0.000 0.000 0.213 3 L C 2.632 179.610 176.870 0.181 0.000 1.085 3 L CA 1.242 56.121 54.840 0.065 0.000 0.760 3 L CB -0.408 41.633 42.059 -0.029 0.000 0.893 3 L HN 0.530 nan 8.230 nan 0.000 0.434 4 K N -0.048 120.411 120.400 0.097 0.000 2.217 4 K HA -0.118 4.202 4.320 -0.000 0.000 0.202 4 K C 1.569 178.211 176.600 0.070 0.000 1.051 4 K CA 1.171 57.508 56.287 0.083 0.000 0.952 4 K CB -0.143 32.387 32.500 0.050 0.000 0.736 4 K HN 0.328 nan 8.250 nan 0.000 0.453 5 D N 0.691 121.128 120.400 0.062 0.000 2.103 5 D HA -0.042 4.598 4.640 -0.000 0.000 0.199 5 D C 1.916 178.256 176.300 0.066 0.000 0.978 5 D CA 0.802 54.831 54.000 0.049 0.000 0.829 5 D CB -0.143 40.678 40.800 0.035 0.000 0.981 5 D HN 0.115 nan 8.370 nan 0.000 0.464 6 I N 0.720 121.352 120.570 0.104 0.000 2.361 6 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 6 I C 1.768 177.957 176.117 0.120 0.000 1.133 6 I CA 1.073 62.456 61.300 0.138 0.000 1.413 6 I CB -0.407 37.732 38.000 0.231 0.000 1.073 6 I HN -0.017 nan 8.210 nan 0.000 0.424 7 T N 0.128 114.759 114.554 0.129 0.000 3.035 7 T HA -0.084 4.266 4.350 -0.000 0.000 0.268 7 T C 1.903 176.606 174.700 0.006 0.000 1.109 7 T CA 0.625 62.742 62.100 0.029 0.000 1.119 7 T CB -0.156 68.732 68.868 0.034 0.000 0.900 7 T HN 0.331 nan 8.240 nan 0.000 0.503 8 R N 1.210 121.725 120.500 0.025 0.000 2.052 8 R HA 0.037 4.377 4.340 -0.000 0.000 0.226 8 R C 2.530 178.832 176.300 0.005 0.000 1.145 8 R CA 0.776 56.883 56.100 0.012 0.000 0.952 8 R CB -0.001 30.309 30.300 0.016 0.000 0.847 8 R HN 0.268 nan 8.270 nan 0.000 0.431 9 R N 0.658 121.166 120.500 0.013 0.000 2.132 9 R HA -0.204 4.136 4.340 -0.000 0.000 0.233 9 R C 2.524 178.822 176.300 -0.003 0.000 1.125 9 R CA 1.949 58.053 56.100 0.008 0.000 0.914 9 R CB -1.064 29.246 30.300 0.016 0.000 0.845 9 R HN 0.249 nan 8.270 nan 0.000 0.431 10 L N 1.153 122.372 121.223 -0.007 0.000 2.030 10 L HA -0.319 4.021 4.340 -0.000 0.000 0.222 10 L C 2.705 179.551 176.870 -0.040 0.000 1.082 10 L CA 1.779 56.600 54.840 -0.032 0.000 0.785 10 L CB -0.411 41.608 42.059 -0.068 0.000 0.895 10 L HN 0.285 nan 8.230 nan 0.000 0.439 11 K N -0.629 119.747 120.400 -0.041 0.000 2.020 11 K HA -0.238 4.082 4.320 -0.000 0.000 0.212 11 K C 2.295 178.880 176.600 -0.025 0.000 1.050 11 K CA 2.117 58.381 56.287 -0.037 0.000 0.929 11 K CB -0.277 32.206 32.500 -0.030 0.000 0.714 11 K HN 0.459 nan 8.250 nan 0.000 0.443 12 S N 0.666 116.356 115.700 -0.017 0.000 2.387 12 S HA -0.065 4.405 4.470 -0.000 0.000 0.226 12 S C 1.990 176.583 174.600 -0.013 0.000 1.026 12 S CA 0.710 58.903 58.200 -0.012 0.000 0.972 12 S CB -0.289 62.907 63.200 -0.007 0.000 0.814 12 S HN 0.232 nan 8.310 nan 0.000 0.477 13 I N 1.317 121.879 120.570 -0.013 0.000 2.676 13 I HA -0.051 4.119 4.170 -0.000 0.000 0.259 13 I C 2.459 178.567 176.117 -0.016 0.000 1.194 13 I CA 0.850 62.142 61.300 -0.012 0.000 1.473 13 I CB -0.068 37.927 38.000 -0.009 0.000 1.096 13 I HN 0.309 nan 8.210 nan 0.000 0.443 14 K N 0.271 120.658 120.400 -0.021 0.000 2.103 14 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 14 K C 1.829 178.418 176.600 -0.019 0.000 1.052 14 K CA 0.951 57.224 56.287 -0.023 0.000 0.945 14 K CB -0.117 32.364 32.500 -0.032 0.000 0.722 14 K HN 0.354 nan 8.250 nan 0.000 0.443 15 N N 1.187 119.877 118.700 -0.017 0.000 2.109 15 N HA -0.075 4.665 4.740 -0.000 0.000 0.188 15 N C 1.928 177.431 175.510 -0.012 0.000 1.034 15 N CA 1.028 54.069 53.050 -0.014 0.000 0.846 15 N CB -0.060 38.419 38.487 -0.013 0.000 1.010 15 N HN 0.103 nan 8.380 nan 0.000 0.425 16 I N 1.644 122.207 120.570 -0.011 0.000 2.315 16 I HA -0.287 3.883 4.170 -0.000 0.000 0.251 16 I C 2.696 178.806 176.117 -0.011 0.000 1.125 16 I CA 1.138 62.431 61.300 -0.010 0.000 1.392 16 I CB -0.284 37.710 38.000 -0.010 0.000 1.065 16 I HN 0.265 nan 8.210 nan 0.000 0.424 17 Q N 1.675 121.468 119.800 -0.012 0.000 2.172 17 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 17 Q C 1.948 177.942 176.000 -0.011 0.000 0.964 17 Q CA 1.479 57.275 55.803 -0.012 0.000 0.855 17 Q CB 0.075 28.806 28.738 -0.013 0.000 0.918 17 Q HN 0.496 nan 8.270 nan 0.000 0.444 18 K N -0.023 120.371 120.400 -0.011 0.000 2.167 18 K HA 0.022 4.342 4.320 -0.000 0.000 0.203 18 K C 2.287 178.882 176.600 -0.008 0.000 1.052 18 K CA 0.695 56.976 56.287 -0.010 0.000 0.956 18 K CB 0.089 32.582 32.500 -0.011 0.000 0.735 18 K HN 0.219 nan 8.250 nan 0.000 0.451 19 I N 0.758 121.323 120.570 -0.009 0.000 2.090 19 I HA -0.283 3.887 4.170 -0.000 0.000 0.236 19 I C 2.340 178.453 176.117 -0.008 0.000 1.064 19 I CA 1.357 62.653 61.300 -0.007 0.000 1.324 19 I CB -0.644 37.352 38.000 -0.007 0.000 1.044 19 I HN 0.106 nan 8.210 nan 0.000 0.399 20 T N 0.732 115.280 114.554 -0.009 0.000 2.653 20 T HA -0.315 4.035 4.350 -0.000 0.000 0.268 20 T C 1.942 176.635 174.700 -0.010 0.000 1.035 20 T CA 2.107 64.200 62.100 -0.011 0.000 1.154 20 T CB -0.297 68.563 68.868 -0.013 0.000 0.862 20 T HN 0.311 nan 8.240 nan 0.000 0.441 21 K N 0.562 120.957 120.400 -0.009 0.000 2.057 21 K HA -0.121 4.199 4.320 -0.000 0.000 0.207 21 K C 2.611 179.208 176.600 -0.005 0.000 1.049 21 K CA 1.763 58.045 56.287 -0.008 0.000 0.931 21 K CB -0.347 32.149 32.500 -0.007 0.000 0.714 21 K HN 0.331 nan 8.250 nan 0.000 0.440 22 S N 0.522 116.219 115.700 -0.005 0.000 2.382 22 S HA -0.141 4.329 4.470 -0.000 0.000 0.228 22 S C 2.027 176.626 174.600 -0.001 0.000 1.027 22 S CA 1.262 59.461 58.200 -0.002 0.000 0.991 22 S CB -0.225 62.973 63.200 -0.003 0.000 0.823 22 S HN 0.382 nan 8.310 nan 0.000 0.469 23 M N 1.120 120.718 119.600 -0.003 0.000 2.279 23 M HA -0.063 4.417 4.480 -0.000 0.000 0.264 23 M C 2.409 178.707 176.300 -0.002 0.000 1.062 23 M CA 1.471 56.769 55.300 -0.003 0.000 1.099 23 M CB -0.387 32.210 32.600 -0.006 0.000 1.394 23 M HN 0.473 nan 8.290 nan 0.000 0.426 24 K N 1.198 121.595 120.400 -0.005 0.000 2.044 24 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 24 K C 1.852 178.456 176.600 0.007 0.000 1.049 24 K CA 1.077 57.361 56.287 -0.005 0.000 0.945 24 K CB -0.065 32.428 32.500 -0.010 0.000 0.724 24 K HN 0.253 nan 8.250 nan 0.000 0.440 25 M N 1.097 120.702 119.600 0.008 0.000 2.202 25 M HA -0.170 4.310 4.480 -0.000 0.000 0.262 25 M C 2.129 178.441 176.300 0.020 0.000 1.063 25 M CA 1.322 56.631 55.300 0.015 0.000 1.097 25 M CB -0.109 32.496 32.600 0.010 0.000 1.382 25 M HN 0.016 nan 8.290 nan 0.000 0.413 26 V N 0.013 119.936 119.914 0.015 0.000 2.283 26 V HA -0.196 3.924 4.120 -0.000 0.000 0.243 26 V C 2.586 178.698 176.094 0.030 0.000 1.039 26 V CA 1.909 64.221 62.300 0.018 0.000 1.016 26 V CB -1.235 30.596 31.823 0.012 0.000 0.650 26 V HN 0.514 nan 8.190 nan 0.000 0.449 27 A N 0.054 122.889 122.820 0.026 0.000 1.986 27 A HA -0.185 4.135 4.320 -0.000 0.000 0.220 27 A C 2.356 179.987 177.584 0.078 0.000 1.171 27 A CA 2.311 54.369 52.037 0.034 0.000 0.640 27 A CB -0.687 18.314 19.000 0.002 0.000 0.811 27 A HN 0.596 nan 8.150 nan 0.000 0.451 28 A N -0.322 122.544 122.820 0.077 0.000 1.897 28 A HA 0.272 4.592 4.320 -0.000 0.000 0.215 28 A C 2.505 180.173 177.584 0.139 0.000 1.181 28 A CA 1.790 53.913 52.037 0.144 0.000 0.620 28 A CB -1.093 17.965 19.000 0.098 0.000 0.821 28 A HN 1.040 nan 8.150 nan 0.000 0.443 29 A N 0.550 123.413 122.820 0.072 0.000 1.852 29 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 29 A C 2.091 179.695 177.584 0.033 0.000 1.215 29 A CA 2.092 54.152 52.037 0.038 0.000 0.641 29 A CB -0.733 18.281 19.000 0.024 0.000 0.838 29 A HN 0.511 nan 8.150 nan 0.000 0.450 30 K N -1.734 118.694 120.400 0.046 0.000 2.113 30 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 30 K C 1.954 178.587 176.600 0.056 0.000 1.047 30 K CA 1.919 58.229 56.287 0.039 0.000 0.928 30 K CB -0.471 32.055 32.500 0.044 0.000 0.716 30 K HN 0.690 nan 8.250 nan 0.000 0.446 31 Y N 1.433 121.722 120.300 -0.018 0.000 2.421 31 Y HA -0.100 4.450 4.550 -0.000 0.000 0.292 31 Y C 2.017 177.907 175.900 -0.018 0.000 1.136 31 Y CA 0.566 58.654 58.100 -0.021 0.000 1.255 31 Y CB -0.206 38.243 38.460 -0.019 0.000 0.991 31 Y HN 0.045 nan 8.280 nan 0.000 0.552 32 A N 1.214 123.909 122.820 -0.209 0.000 1.832 32 A HA -0.137 4.183 4.320 -0.000 0.000 0.214 32 A C 2.327 179.775 177.584 -0.227 0.000 1.200 32 A CA 1.610 53.480 52.037 -0.278 0.000 0.610 32 A CB -0.662 18.268 19.000 -0.118 0.000 0.842 32 A HN 0.495 nan 8.150 nan 0.000 0.444 33 R N -0.208 120.219 120.500 -0.121 0.000 2.133 33 R HA -0.259 4.081 4.340 -0.000 0.000 0.245 33 R C 2.406 178.647 176.300 -0.099 0.000 1.137 33 R CA 1.651 57.701 56.100 -0.084 0.000 0.947 33 R CB -0.825 29.448 30.300 -0.046 0.000 0.865 33 R HN 0.520 nan 8.270 nan 0.000 0.437 34 A N 1.200 123.956 122.820 -0.107 0.000 1.908 34 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 34 A C 2.089 179.597 177.584 -0.127 0.000 1.181 34 A CA 1.714 53.695 52.037 -0.093 0.000 0.627 34 A CB -0.512 18.472 19.000 -0.027 0.000 0.818 34 A HN 0.479 nan 8.150 nan 0.000 0.445 35 E N -0.665 119.391 120.200 -0.240 0.000 2.265 35 E HA -0.183 4.167 4.350 -0.000 0.000 0.196 35 E C 2.168 178.698 176.600 -0.116 0.000 0.996 35 E CA 0.939 57.218 56.400 -0.202 0.000 0.832 35 E CB 0.003 29.499 29.700 -0.339 0.000 0.756 35 E HN 0.636 nan 8.360 nan 0.000 0.491 36 R N 0.170 120.604 120.500 -0.110 0.000 2.051 36 R HA -0.006 4.334 4.340 -0.000 0.000 0.225 36 R C 2.317 178.599 176.300 -0.030 0.000 1.155 36 R CA 1.212 57.276 56.100 -0.060 0.000 0.945 36 R CB -0.181 30.085 30.300 -0.058 0.000 0.840 36 R HN 0.132 nan 8.270 nan 0.000 0.432 37 E N 0.801 120.980 120.200 -0.035 0.000 2.209 37 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 37 E C 1.907 178.499 176.600 -0.013 0.000 0.993 37 E CA 0.873 57.265 56.400 -0.013 0.000 0.819 37 E CB -0.051 29.632 29.700 -0.029 0.000 0.745 37 E HN 0.098 nan 8.360 nan 0.000 0.477 38 L N 1.570 122.771 121.223 -0.038 0.000 2.027 38 L HA -0.198 4.142 4.340 -0.000 0.000 0.206 38 L C 1.879 178.763 176.870 0.023 0.000 1.074 38 L CA 1.736 56.556 54.840 -0.034 0.000 0.745 38 L CB -0.281 41.752 42.059 -0.043 0.000 0.898 38 L HN -0.152 nan 8.230 nan 0.000 0.433 39 K N 0.243 120.657 120.400 0.023 0.000 2.044 39 K HA -0.226 4.094 4.320 -0.000 0.000 0.224 39 K C 0.282 176.937 176.600 0.092 0.000 1.056 39 K CA 2.623 58.938 56.287 0.048 0.000 0.962 39 K CB -2.547 29.971 32.500 0.031 0.000 0.730 39 K HN 0.380 nan 8.250 nan 0.000 0.453 40 P HA -0.052 nan 4.420 nan 0.000 0.216 40 P C 1.213 178.671 177.300 0.263 0.000 1.153 40 P CA 1.738 64.938 63.100 0.167 0.000 0.848 40 P CB -0.139 31.654 31.700 0.155 0.000 0.787 41 A N -0.063 122.906 122.820 0.248 0.000 2.070 41 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 41 A C 2.145 179.974 177.584 0.409 0.000 1.159 41 A CA 1.301 53.540 52.037 0.337 0.000 0.656 41 A CB -0.954 18.141 19.000 0.158 0.000 0.800 41 A HN 0.132 nan 8.150 nan 0.000 0.453 42 R N -0.976 119.717 120.500 0.322 0.000 2.161 42 R HA 0.064 4.404 4.340 -0.000 0.000 0.213 42 R C 0.154 176.633 176.300 0.299 0.000 1.055 42 R CA 0.624 56.961 56.100 0.394 0.000 0.996 42 R CB -0.102 30.357 30.300 0.266 0.000 0.901 42 R HN 0.268 nan 8.270 nan 0.000 0.456 43 V N 2.363 122.432 119.914 0.260 0.000 1.973 43 V HA 0.117 4.237 4.120 -0.000 0.000 0.255 43 V C -0.973 175.259 176.094 0.229 0.000 1.605 43 V CA 0.510 62.911 62.300 0.169 0.000 1.542 43 V CB -1.202 30.688 31.823 0.111 0.000 1.504 43 V HN 0.194 nan 8.190 nan 0.000 0.505 78 C N 1.675 120.873 119.300 -0.170 0.000 2.548 78 C HA 0.779 5.239 4.460 -0.000 0.000 0.297 78 C C 1.658 176.546 174.990 -0.171 0.000 1.422 78 C CA 0.613 59.535 59.018 -0.160 0.000 1.785 78 C CB -1.151 26.497 27.740 -0.153 0.000 2.593 78 C HN 1.268 nan 8.230 nan 0.000 0.545 79 G N 1.289 110.003 108.800 -0.143 0.000 2.498 79 G HA2 0.016 3.976 3.960 -0.000 0.000 0.245 79 G HA3 0.016 3.976 3.960 -0.000 0.000 0.245 79 G C 0.279 175.098 174.900 -0.135 0.000 1.204 79 G CA 0.102 45.132 45.100 -0.117 0.000 0.933 79 G HN 1.110 nan 8.290 nan 0.000 0.574 80 A N -0.193 122.564 122.820 -0.105 0.000 3.012 80 A HA 0.649 4.968 4.320 -0.000 0.000 0.295 80 A C 1.743 179.275 177.584 -0.087 0.000 1.338 80 A CA 0.446 52.428 52.037 -0.092 0.000 0.981 80 A CB -0.401 18.565 19.000 -0.057 0.000 1.091 80 A HN 0.624 nan 8.150 nan 0.000 0.602 81 I N 0.034 120.523 120.570 -0.135 0.000 2.102 81 I HA -0.217 3.953 4.170 -0.000 0.000 0.228 81 I C 2.223 178.364 176.117 0.040 0.000 1.057 81 I CA 1.825 63.090 61.300 -0.057 0.000 1.334 81 I CB -1.594 36.381 38.000 -0.042 0.000 1.096 81 I HN 0.655 nan 8.210 nan 0.000 0.396 82 H N 0.807 119.865 119.070 -0.019 0.000 2.466 82 H HA -0.147 4.409 4.556 0.000 0.000 0.297 82 H C 2.403 177.724 175.328 -0.012 0.000 1.113 82 H CA 1.421 57.460 56.048 -0.015 0.000 1.273 82 H CB -0.188 29.566 29.762 -0.014 0.000 1.371 82 H HN 0.453 nan 8.280 nan 0.000 0.528 83 S N 0.187 115.922 115.700 0.058 0.000 2.362 83 S HA -0.119 4.351 4.470 -0.000 0.000 0.221 83 S C 2.297 176.910 174.600 0.021 0.000 1.032 83 S CA 0.762 58.979 58.200 0.029 0.000 0.973 83 S CB -0.324 62.873 63.200 -0.004 0.000 0.849 83 S HN 0.249 nan 8.310 nan 0.000 0.465 84 S N 1.822 117.528 115.700 0.009 0.000 2.380 84 S HA -0.154 4.316 4.470 -0.000 0.000 0.229 84 S C 2.142 176.752 174.600 0.016 0.000 1.043 84 S CA 1.714 59.918 58.200 0.007 0.000 1.038 84 S CB -0.972 62.227 63.200 -0.002 0.000 0.872 84 S HN 0.768 nan 8.310 nan 0.000 0.456 85 V N 0.563 120.495 119.914 0.029 0.000 2.379 85 V HA -0.000 4.119 4.120 -0.000 0.000 0.245 85 V C 2.293 178.402 176.094 0.025 0.000 1.044 85 V CA 1.554 63.870 62.300 0.027 0.000 1.036 85 V CB -1.448 30.393 31.823 0.031 0.000 0.664 85 V HN 0.406 nan 8.190 nan 0.000 0.453 86 A N 0.816 123.655 122.820 0.032 0.000 1.884 86 A HA -0.285 4.035 4.320 -0.000 0.000 0.219 86 A C 2.310 179.904 177.584 0.017 0.000 1.197 86 A CA 2.741 54.793 52.037 0.026 0.000 0.637 86 A CB -0.788 18.232 19.000 0.033 0.000 0.827 86 A HN 0.664 nan 8.150 nan 0.000 0.450 87 K N -1.122 119.287 120.400 0.015 0.000 1.985 87 K HA -0.189 4.131 4.320 -0.000 0.000 0.210 87 K C 2.311 178.917 176.600 0.010 0.000 1.047 87 K CA 1.702 57.995 56.287 0.010 0.000 0.932 87 K CB -0.217 32.288 32.500 0.007 0.000 0.716 87 K HN 0.595 nan 8.250 nan 0.000 0.439 88 Q N 0.487 120.294 119.800 0.010 0.000 2.561 88 Q HA -0.066 4.274 4.340 -0.000 0.000 0.217 88 Q C 1.666 177.673 176.000 0.012 0.000 0.980 88 Q CA 0.540 56.350 55.803 0.011 0.000 0.927 88 Q CB 0.071 28.816 28.738 0.011 0.000 0.980 88 Q HN 0.289 nan 8.270 nan 0.000 0.525 89 M N -0.802 118.806 119.600 0.012 0.000 2.514 89 M HA 0.071 4.551 4.480 -0.000 0.000 0.258 89 M C 0.116 176.422 176.300 0.010 0.000 1.119 89 M CA 0.658 55.965 55.300 0.012 0.000 1.111 89 M CB 0.487 33.094 32.600 0.012 0.000 1.390 89 M HN -0.154 nan 8.290 nan 0.000 0.475 210 A N 0.602 123.458 122.820 0.060 0.000 1.887 210 A HA -0.408 3.912 4.320 -0.000 0.000 0.225 210 A C 1.794 179.439 177.584 0.101 0.000 1.464 210 A CA 3.241 55.321 52.037 0.071 0.000 0.717 210 A CB -1.779 17.250 19.000 0.048 0.000 0.848 210 A HN 0.807 nan 8.150 nan 0.000 0.477 211 N N -0.635 118.124 118.700 0.098 0.000 2.122 211 N HA -0.228 4.512 4.740 -0.000 0.000 0.199 211 N C 1.507 177.131 175.510 0.188 0.000 1.007 211 N CA 2.329 55.471 53.050 0.153 0.000 0.892 211 N CB -0.193 38.375 38.487 0.134 0.000 1.050 211 N HN 0.470 nan 8.380 nan 0.000 0.468 212 I N 0.630 121.288 120.570 0.148 0.000 3.035 212 I HA -0.030 4.140 4.170 -0.000 0.000 0.271 212 I C 2.169 178.413 176.117 0.211 0.000 1.190 212 I CA 0.113 61.517 61.300 0.173 0.000 1.472 212 I CB -0.697 37.360 38.000 0.095 0.000 1.116 212 I HN 0.157 nan 8.210 nan 0.000 0.443 213 I N 0.646 121.309 120.570 0.155 0.000 2.179 213 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 213 I C 2.637 178.842 176.117 0.147 0.000 1.088 213 I CA 1.714 63.089 61.300 0.125 0.000 1.357 213 I CB -1.304 36.750 38.000 0.091 0.000 1.051 213 I HN 0.240 nan 8.210 nan 0.000 0.409 214 Y N 0.495 120.808 120.300 0.021 0.000 2.403 214 Y HA -0.296 4.254 4.550 0.000 0.000 0.291 214 Y C 2.536 178.439 175.900 0.004 0.000 1.143 214 Y CA 1.224 59.309 58.100 -0.025 0.000 1.257 214 Y CB -0.605 37.797 38.460 -0.096 0.000 0.984 214 Y HN 0.198 nan 8.280 nan 0.000 0.550 215 Y N 0.967 121.317 120.300 0.084 0.000 2.117 215 Y HA -0.178 4.372 4.550 0.000 0.000 0.277 215 Y C 3.017 178.883 175.900 -0.056 0.000 1.104 215 Y CA 2.399 60.509 58.100 0.016 0.000 1.089 215 Y CB -1.178 37.337 38.460 0.091 0.000 0.999 215 Y HN 0.196 nan 8.280 nan 0.000 0.480 216 S N -0.023 115.694 115.700 0.028 0.000 2.423 216 S HA -0.220 4.250 4.470 -0.000 0.000 0.238 216 S C 1.855 176.369 174.600 -0.144 0.000 1.028 216 S CA 1.684 59.834 58.200 -0.084 0.000 1.000 216 S CB -0.875 62.350 63.200 0.042 0.000 0.797 216 S HN 0.362 nan 8.310 nan 0.000 0.487 217 L N 1.593 122.734 121.223 -0.136 0.000 2.022 217 L HA 0.192 4.532 4.340 -0.000 0.000 0.204 217 L C 2.640 179.356 176.870 -0.257 0.000 1.076 217 L CA 1.643 56.384 54.840 -0.165 0.000 0.749 217 L CB -0.793 41.183 42.059 -0.137 0.000 0.903 217 L HN 0.152 nan 8.230 nan 0.000 0.439 218 K N -0.011 120.138 120.400 -0.418 0.000 2.362 218 K HA -0.180 4.140 4.320 -0.000 0.000 0.202 218 K C 1.761 178.170 176.600 -0.318 0.000 1.045 218 K CA 0.938 56.952 56.287 -0.455 0.000 0.936 218 K CB 0.005 32.057 32.500 -0.747 0.000 0.747 218 K HN 0.444 nan 8.250 nan 0.000 0.467 219 E N -0.468 119.533 120.200 -0.331 0.000 2.110 219 E HA -0.016 4.334 4.350 -0.000 0.000 0.193 219 E C 1.737 178.239 176.600 -0.164 0.000 0.950 219 E CA 0.307 56.540 56.400 -0.278 0.000 0.840 219 E CB -0.256 29.194 29.700 -0.418 0.000 0.809 219 E HN 0.009 nan 8.360 nan 0.000 0.465 220 S N 0.853 116.462 115.700 -0.152 0.000 2.571 220 S HA -0.110 4.360 4.470 -0.000 0.000 0.245 220 S C 1.848 176.412 174.600 -0.060 0.000 0.976 220 S CA 1.674 59.822 58.200 -0.086 0.000 0.954 220 S CB -0.229 62.930 63.200 -0.069 0.000 0.756 220 S HN 0.445 nan 8.310 nan 0.000 0.535 221 T N -3.186 111.323 114.554 -0.075 0.000 3.000 221 T HA 0.076 4.426 4.350 -0.000 0.000 0.248 221 T C 1.688 176.386 174.700 -0.003 0.000 1.034 221 T CA 0.837 62.913 62.100 -0.041 0.000 1.060 221 T CB -0.442 68.393 68.868 -0.055 0.000 0.983 221 T HN 0.264 nan 8.240 nan 0.000 0.482 222 T N 2.130 116.678 114.554 -0.009 0.000 2.812 222 T HA -0.007 4.343 4.350 -0.000 0.000 0.264 222 T C 2.299 177.043 174.700 0.073 0.000 1.042 222 T CA 1.512 63.661 62.100 0.082 0.000 1.140 222 T CB -0.587 68.324 68.868 0.071 0.000 0.870 222 T HN 0.401 nan 8.240 nan 0.000 0.445 223 S N 0.949 116.653 115.700 0.005 0.000 2.382 223 S HA -0.113 4.357 4.470 -0.000 0.000 0.228 223 S C 2.014 176.592 174.600 -0.035 0.000 1.027 223 S CA 0.971 59.157 58.200 -0.024 0.000 0.991 223 S CB -0.219 62.962 63.200 -0.031 0.000 0.823 223 S HN 0.505 nan 8.310 nan 0.000 0.469 224 E N 0.888 121.080 120.200 -0.012 0.000 2.001 224 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 224 E C 1.974 178.565 176.600 -0.016 0.000 0.994 224 E CA 0.822 57.222 56.400 -0.001 0.000 0.815 224 E CB -0.099 29.622 29.700 0.034 0.000 0.770 224 E HN 0.299 nan 8.360 nan 0.000 0.453 225 Q N 0.355 120.162 119.800 0.012 0.000 2.449 225 Q HA -0.103 4.237 4.340 -0.000 0.000 0.214 225 Q C 2.070 178.031 176.000 -0.065 0.000 0.986 225 Q CA 0.775 56.591 55.803 0.023 0.000 0.893 225 Q CB -0.187 28.610 28.738 0.100 0.000 0.940 225 Q HN 0.117 nan 8.270 nan 0.000 0.477 226 S N 0.499 116.104 115.700 -0.159 0.000 2.348 226 S HA 0.014 4.484 4.470 -0.000 0.000 0.219 226 S C 1.983 176.429 174.600 -0.256 0.000 1.033 226 S CA 0.749 58.693 58.200 -0.426 0.000 0.974 226 S CB -0.135 62.825 63.200 -0.400 0.000 0.868 226 S HN 0.532 nan 8.310 nan 0.000 0.459 227 A N 2.186 124.912 122.820 -0.157 0.000 1.883 227 A HA -0.204 4.116 4.320 -0.000 0.000 0.217 227 A C 2.047 179.571 177.584 -0.100 0.000 1.186 227 A CA 2.081 54.048 52.037 -0.116 0.000 0.624 227 A CB -0.687 18.259 19.000 -0.090 0.000 0.822 227 A HN 0.486 nan 8.150 nan 0.000 0.444 228 R N -0.963 119.488 120.500 -0.081 0.000 2.083 228 R HA -0.143 4.197 4.340 -0.000 0.000 0.237 228 R C 2.262 178.523 176.300 -0.064 0.000 1.137 228 R CA 1.837 57.900 56.100 -0.061 0.000 0.951 228 R CB -0.396 29.884 30.300 -0.034 0.000 0.851 228 R HN 0.580 nan 8.270 nan 0.000 0.434 229 M N 0.242 119.794 119.600 -0.080 0.000 2.399 229 M HA -0.232 4.248 4.480 -0.000 0.000 0.263 229 M C 1.866 178.119 176.300 -0.079 0.000 1.067 229 M CA 2.677 57.930 55.300 -0.078 0.000 1.084 229 M CB -0.432 32.096 32.600 -0.119 0.000 1.252 229 M HN 0.272 nan 8.290 nan 0.000 0.454 230 T N 0.975 115.466 114.554 -0.104 0.000 2.665 230 T HA -0.184 4.166 4.350 -0.000 0.000 0.268 230 T C 1.717 176.380 174.700 -0.062 0.000 1.035 230 T CA 1.765 63.816 62.100 -0.081 0.000 1.151 230 T CB -0.653 68.159 68.868 -0.093 0.000 0.862 230 T HN 0.629 nan 8.240 nan 0.000 0.438 231 A N 2.026 124.807 122.820 -0.065 0.000 1.873 231 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 231 A C 2.244 179.803 177.584 -0.043 0.000 1.193 231 A CA 1.802 53.807 52.037 -0.055 0.000 0.629 231 A CB -0.615 18.348 19.000 -0.062 0.000 0.826 231 A HN 0.352 nan 8.150 nan 0.000 0.447 232 M N -0.312 119.264 119.600 -0.041 0.000 2.460 232 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 232 M C 1.522 177.806 176.300 -0.027 0.000 1.071 232 M CA 1.523 56.805 55.300 -0.030 0.000 1.096 232 M CB -1.507 31.078 32.600 -0.025 0.000 1.408 232 M HN 0.674 nan 8.290 nan 0.000 0.463 233 D N 0.829 121.210 120.400 -0.031 0.000 2.123 233 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 233 D C 1.533 177.819 176.300 -0.023 0.000 0.976 233 D CA 1.225 55.210 54.000 -0.026 0.000 0.831 233 D CB 0.157 40.939 40.800 -0.030 0.000 0.974 233 D HN 0.226 nan 8.370 nan 0.000 0.469 234 N N 0.264 118.948 118.700 -0.027 0.000 2.409 234 N HA -0.005 4.735 4.740 -0.000 0.000 0.179 234 N C 1.633 177.131 175.510 -0.021 0.000 1.032 234 N CA 0.903 53.939 53.050 -0.023 0.000 0.898 234 N CB -0.252 38.219 38.487 -0.026 0.000 0.971 234 N HN 0.284 nan 8.380 nan 0.000 0.441 235 A N 1.182 123.989 122.820 -0.022 0.000 1.898 235 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 235 A C 2.356 179.930 177.584 -0.016 0.000 1.181 235 A CA 1.865 53.891 52.037 -0.020 0.000 0.620 235 A CB -0.593 18.394 19.000 -0.021 0.000 0.819 235 A HN 0.420 nan 8.150 nan 0.000 0.442 236 S N -0.441 115.250 115.700 -0.015 0.000 2.489 236 S HA -0.007 4.463 4.470 -0.000 0.000 0.228 236 S C 1.669 176.262 174.600 -0.012 0.000 0.995 236 S CA 1.015 59.207 58.200 -0.013 0.000 0.934 236 S CB -0.136 63.057 63.200 -0.012 0.000 0.771 236 S HN 0.587 nan 8.310 nan 0.000 0.522 237 K N 1.446 121.838 120.400 -0.013 0.000 2.155 237 K HA 0.080 4.400 4.320 -0.000 0.000 0.203 237 K C 1.607 178.201 176.600 -0.010 0.000 1.052 237 K CA 1.092 57.372 56.287 -0.012 0.000 0.948 237 K CB -0.155 32.338 32.500 -0.013 0.000 0.728 237 K HN 0.263 nan 8.250 nan 0.000 0.448 238 N N 0.833 119.526 118.700 -0.011 0.000 2.171 238 N HA -0.072 4.668 4.740 -0.000 0.000 0.184 238 N C 1.629 177.134 175.510 -0.009 0.000 1.021 238 N CA 1.155 54.199 53.050 -0.010 0.000 0.854 238 N CB -0.224 38.256 38.487 -0.012 0.000 0.994 238 N HN 0.130 nan 8.380 nan 0.000 0.426 239 A N 0.166 122.980 122.820 -0.010 0.000 1.969 239 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 239 A C 2.475 180.054 177.584 -0.009 0.000 1.169 239 A CA 1.493 53.525 52.037 -0.009 0.000 0.635 239 A CB -0.572 18.421 19.000 -0.011 0.000 0.810 239 A HN 0.220 nan 8.150 nan 0.000 0.445 240 S N -0.477 115.218 115.700 -0.009 0.000 2.371 240 S HA -0.113 4.357 4.470 -0.000 0.000 0.224 240 S C 1.823 176.420 174.600 -0.005 0.000 1.029 240 S CA 1.178 59.373 58.200 -0.008 0.000 0.978 240 S CB -0.274 62.921 63.200 -0.008 0.000 0.833 240 S HN 0.672 nan 8.310 nan 0.000 0.466 241 E N 0.476 120.673 120.200 -0.005 0.000 2.209 241 E HA -0.167 4.183 4.350 -0.000 0.000 0.196 241 E C 1.913 178.513 176.600 0.000 0.000 0.993 241 E CA 0.889 57.288 56.400 -0.002 0.000 0.819 241 E CB -0.171 29.527 29.700 -0.003 0.000 0.745 241 E HN 0.476 nan 8.360 nan 0.000 0.477 242 M N 0.354 119.953 119.600 -0.001 0.000 2.248 242 M HA -0.039 4.441 4.480 -0.000 0.000 0.265 242 M C 2.044 178.345 176.300 0.002 0.000 1.079 242 M CA 1.090 56.391 55.300 0.002 0.000 1.150 242 M CB 0.192 32.792 32.600 -0.000 0.000 1.366 242 M HN -0.001 nan 8.290 nan 0.000 0.433 243 I N 0.275 120.843 120.570 -0.004 0.000 2.454 243 I HA -0.279 3.891 4.170 -0.000 0.000 0.254 243 I C 1.260 177.375 176.117 -0.003 0.000 1.156 243 I CA 0.890 62.185 61.300 -0.008 0.000 1.433 243 I CB -0.717 37.274 38.000 -0.016 0.000 1.082 243 I HN 0.302 nan 8.210 nan 0.000 0.432 244 D N 0.797 121.197 120.400 0.001 0.000 2.213 244 D HA -0.107 4.533 4.640 -0.000 0.000 0.205 244 D C 2.068 178.377 176.300 0.014 0.000 0.961 244 D CA 0.872 54.875 54.000 0.005 0.000 0.853 244 D CB -0.024 40.778 40.800 0.003 0.000 0.967 244 D HN 0.224 nan 8.370 nan 0.000 0.496 245 K N 0.526 120.934 120.400 0.014 0.000 2.057 245 K HA 0.018 4.338 4.320 -0.000 0.000 0.206 245 K C 2.190 178.809 176.600 0.032 0.000 1.050 245 K CA 0.520 56.818 56.287 0.019 0.000 0.935 245 K CB -0.064 32.444 32.500 0.014 0.000 0.715 245 K HN 0.004 nan 8.250 nan 0.000 0.439 246 L N 0.141 121.383 121.223 0.033 0.000 2.093 246 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 246 L C 2.163 179.087 176.870 0.090 0.000 1.085 246 L CA 1.250 56.123 54.840 0.054 0.000 0.755 246 L CB -0.337 41.746 42.059 0.041 0.000 0.904 246 L HN 0.266 nan 8.230 nan 0.000 0.435 247 T N 0.179 114.770 114.554 0.062 0.000 2.759 247 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 247 T C 1.884 176.667 174.700 0.139 0.000 1.042 247 T CA 1.204 63.356 62.100 0.086 0.000 1.140 247 T CB -0.180 68.705 68.868 0.029 0.000 0.864 247 T HN 0.218 nan 8.240 nan 0.000 0.455 248 L N 0.565 121.840 121.223 0.087 0.000 2.093 248 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 248 L C 2.874 179.788 176.870 0.073 0.000 1.085 248 L CA 1.105 55.988 54.840 0.071 0.000 0.755 248 L CB -1.025 41.059 42.059 0.042 0.000 0.904 248 L HN 0.248 nan 8.230 nan 0.000 0.435 249 T N -0.235 114.366 114.554 0.078 0.000 2.821 249 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 249 T C 1.594 176.328 174.700 0.057 0.000 1.046 249 T CA 1.195 63.328 62.100 0.055 0.000 1.139 249 T CB -0.334 68.565 68.868 0.053 0.000 0.871 249 T HN 0.214 nan 8.240 nan 0.000 0.454 250 F N 3.006 122.955 119.950 -0.002 0.000 2.069 250 F HA -0.136 4.390 4.527 -0.000 0.000 0.298 250 F C 2.121 177.920 175.800 -0.002 0.000 1.113 250 F CA 1.307 59.306 58.000 -0.002 0.000 1.214 250 F CB -0.347 38.652 39.000 -0.002 0.000 0.978 250 F HN 0.058 nan 8.300 nan 0.000 0.474 251 N N 0.474 119.264 118.700 0.150 0.000 2.309 251 N HA -0.113 4.627 4.740 -0.000 0.000 0.182 251 N C 1.867 177.343 175.510 -0.056 0.000 1.018 251 N CA 0.993 54.069 53.050 0.044 0.000 0.876 251 N CB -0.309 38.266 38.487 0.146 0.000 0.972 251 N HN 0.431 nan 8.380 nan 0.000 0.434 252 R N 0.265 120.737 120.500 -0.045 0.000 2.075 252 R HA 0.001 4.341 4.340 -0.000 0.000 0.232 252 R C 2.086 178.326 176.300 -0.099 0.000 1.126 252 R CA 1.385 57.454 56.100 -0.052 0.000 0.963 252 R CB -0.431 29.851 30.300 -0.030 0.000 0.858 252 R HN 0.149 nan 8.270 nan 0.000 0.435 253 T N 0.805 115.267 114.554 -0.154 0.000 2.737 253 T HA -0.132 4.218 4.350 -0.000 0.000 0.265 253 T C 1.770 176.321 174.700 -0.247 0.000 1.038 253 T CA 1.007 62.993 62.100 -0.190 0.000 1.144 253 T CB -0.166 68.568 68.868 -0.223 0.000 0.866 253 T HN 0.256 nan 8.240 nan 0.000 0.434 254 R N 1.060 121.321 120.500 -0.399 0.000 2.094 254 R HA -0.186 4.154 4.340 -0.000 0.000 0.239 254 R C 2.379 178.579 176.300 -0.167 0.000 1.137 254 R CA 1.861 57.745 56.100 -0.359 0.000 0.943 254 R CB -0.276 29.759 30.300 -0.442 0.000 0.850 254 R HN 0.516 nan 8.270 nan 0.000 0.433 255 Q N -0.337 119.390 119.800 -0.122 0.000 2.020 255 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 255 Q C 2.257 178.220 176.000 -0.063 0.000 0.982 255 Q CA 1.736 57.499 55.803 -0.067 0.000 0.838 255 Q CB -0.238 28.473 28.738 -0.044 0.000 0.899 255 Q HN 0.473 nan 8.270 nan 0.000 0.423 256 A N 0.561 123.339 122.820 -0.071 0.000 1.892 256 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 256 A C 2.378 179.928 177.584 -0.058 0.000 1.188 256 A CA 1.802 53.804 52.037 -0.058 0.000 0.631 256 A CB -0.997 17.968 19.000 -0.059 0.000 0.822 256 A HN 0.237 nan 8.150 nan 0.000 0.447 257 V N 0.569 120.437 119.914 -0.077 0.000 2.332 257 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 257 V C 2.425 178.490 176.094 -0.047 0.000 1.055 257 V CA 2.077 64.338 62.300 -0.064 0.000 1.038 257 V CB -0.741 31.036 31.823 -0.077 0.000 0.651 257 V HN 0.599 nan 8.190 nan 0.000 0.450 258 I N 0.015 120.557 120.570 -0.047 0.000 2.286 258 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 258 I C 2.458 178.561 176.117 -0.024 0.000 1.115 258 I CA 1.821 63.103 61.300 -0.031 0.000 1.392 258 I CB -0.967 37.017 38.000 -0.027 0.000 1.065 258 I HN 0.343 nan 8.210 nan 0.000 0.418 259 T N 0.645 115.183 114.554 -0.026 0.000 2.770 259 T HA -0.181 4.169 4.350 -0.000 0.000 0.263 259 T C 1.948 176.637 174.700 -0.019 0.000 1.039 259 T CA 1.194 63.282 62.100 -0.020 0.000 1.142 259 T CB -0.194 68.662 68.868 -0.020 0.000 0.868 259 T HN 0.282 nan 8.240 nan 0.000 0.435 260 K N 1.053 121.440 120.400 -0.022 0.000 2.074 260 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 260 K C 2.338 178.928 176.600 -0.017 0.000 1.048 260 K CA 1.794 58.069 56.287 -0.020 0.000 0.926 260 K CB -0.097 32.388 32.500 -0.024 0.000 0.713 260 K HN 0.456 nan 8.250 nan 0.000 0.444 261 E N 0.201 120.391 120.200 -0.017 0.000 2.007 261 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 261 E C 2.087 178.680 176.600 -0.011 0.000 0.999 261 E CA 1.097 57.489 56.400 -0.014 0.000 0.811 261 E CB -0.142 29.549 29.700 -0.014 0.000 0.762 261 E HN 0.187 nan 8.360 nan 0.000 0.450 262 L N 1.435 122.652 121.223 -0.011 0.000 2.051 262 L HA -0.235 4.105 4.340 -0.000 0.000 0.214 262 L C 2.238 179.103 176.870 -0.008 0.000 1.076 262 L CA 1.647 56.482 54.840 -0.009 0.000 0.758 262 L CB -0.531 41.522 42.059 -0.009 0.000 0.890 262 L HN 0.354 nan 8.230 nan 0.000 0.433 263 I N -1.269 119.295 120.570 -0.009 0.000 2.454 263 I HA -0.270 3.900 4.170 -0.000 0.000 0.254 263 I C 2.264 178.376 176.117 -0.008 0.000 1.156 263 I CA 1.040 62.335 61.300 -0.008 0.000 1.433 263 I CB -0.399 37.596 38.000 -0.009 0.000 1.082 263 I HN 0.397 nan 8.210 nan 0.000 0.432 264 E N 1.103 121.298 120.200 -0.008 0.000 2.072 264 E HA -0.152 4.198 4.350 -0.000 0.000 0.190 264 E C 2.314 178.910 176.600 -0.006 0.000 0.982 264 E CA 1.104 57.500 56.400 -0.007 0.000 0.803 264 E CB 0.028 29.723 29.700 -0.008 0.000 0.755 264 E HN 0.476 nan 8.360 nan 0.000 0.453 265 I N 1.053 121.619 120.570 -0.006 0.000 2.113 265 I HA -0.296 3.874 4.170 -0.000 0.000 0.238 265 I C 2.484 178.599 176.117 -0.004 0.000 1.070 265 I CA 1.125 62.422 61.300 -0.005 0.000 1.332 265 I CB -0.354 37.643 38.000 -0.005 0.000 1.044 265 I HN 0.079 nan 8.210 nan 0.000 0.402 266 I N 0.480 121.048 120.570 -0.005 0.000 2.145 266 I HA -0.365 3.805 4.170 -0.000 0.000 0.244 266 I C 2.703 178.817 176.117 -0.004 0.000 1.075 266 I CA 1.565 62.862 61.300 -0.004 0.000 1.332 266 I CB -0.280 37.717 38.000 -0.005 0.000 1.033 266 I HN 0.215 nan 8.210 nan 0.000 0.410 267 S N 0.365 116.062 115.700 -0.005 0.000 2.359 267 S HA -0.157 4.312 4.470 -0.000 0.000 0.224 267 S C 2.051 176.649 174.600 -0.004 0.000 1.035 267 S CA 1.481 59.679 58.200 -0.004 0.000 1.018 267 S CB -0.718 62.479 63.200 -0.005 0.000 0.876 267 S HN 0.677 nan 8.310 nan 0.000 0.448 268 G N 0.927 109.724 108.800 -0.004 0.000 2.422 268 G HA2 0.035 3.995 3.960 -0.000 0.000 0.218 268 G HA3 0.035 3.995 3.960 -0.000 0.000 0.218 268 G C 1.520 176.418 174.900 -0.003 0.000 1.140 268 G CA 0.815 45.913 45.100 -0.003 0.000 0.775 268 G HN 0.563 nan 8.290 nan 0.000 0.545 269 A N 1.264 124.082 122.820 -0.003 0.000 1.902 269 A HA 0.310 4.630 4.320 -0.000 0.000 0.217 269 A C 2.732 180.315 177.584 -0.002 0.000 1.181 269 A CA 2.057 54.093 52.037 -0.002 0.000 0.623 269 A CB -0.703 18.296 19.000 -0.002 0.000 0.818 269 A HN 0.757 nan 8.150 nan 0.000 0.443 270 A N -0.674 122.144 122.820 -0.003 0.000 2.172 270 A HA 0.338 4.658 4.320 -0.000 0.000 0.216 270 A C 2.028 179.610 177.584 -0.002 0.000 1.154 270 A CA 1.430 53.465 52.037 -0.002 0.000 0.701 270 A CB -0.563 18.435 19.000 -0.003 0.000 0.789 270 A HN 1.019 nan 8.150 nan 0.000 0.465 271 A N -0.821 121.998 122.820 -0.002 0.000 2.307 271 A HA 0.519 4.838 4.320 -0.000 0.000 0.218 271 A C 0.864 178.447 177.584 -0.002 0.000 1.228 271 A CA -0.257 51.779 52.037 -0.002 0.000 0.857 271 A CB -0.254 18.745 19.000 -0.002 0.000 0.897 271 A HN 0.429 nan 8.150 nan 0.000 0.495 272 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