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 2w6e_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 2.570 117.126 114.554 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 0.000 0.000 0.982 2 T CB 1.190 70.064 68.868 0.011 0.000 1.018 2 T HN 0.566 nan 8.240 nan 0.000 0.451 3 L N 1.599 122.818 121.223 -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 1.241 56.120 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 -0.117 4.203 4.320 -0.000 0.000 0.202 4 K C 1.569 178.210 176.600 0.070 0.000 1.051 4 K CA 1.170 57.507 56.287 0.083 0.000 0.952 4 K CB -0.143 32.388 32.500 0.050 0.000 0.736 4 K HN 0.328 nan 8.250 nan 0.000 0.453 5 D N 0.690 121.127 120.400 0.062 0.000 2.103 5 D HA -0.042 4.598 4.640 -0.000 0.000 0.199 5 D C 1.916 178.255 176.300 0.066 0.000 0.978 5 D CA 0.802 54.832 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 0.718 121.350 120.570 0.104 0.000 2.361 6 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 6 I C 1.767 177.956 176.117 0.120 0.000 1.133 6 I CA 1.072 62.454 61.300 0.138 0.000 1.413 6 I CB -0.405 37.733 38.000 0.231 0.000 1.073 6 I HN -0.017 nan 8.210 nan 0.000 0.424 7 T N 0.126 114.758 114.554 0.130 0.000 3.035 7 T HA -0.083 4.267 4.350 -0.000 0.000 0.268 7 T C 1.903 176.607 174.700 0.006 0.000 1.109 7 T CA 0.623 62.740 62.100 0.029 0.000 1.119 7 T CB -0.155 68.734 68.868 0.034 0.000 0.900 7 T HN 0.331 nan 8.240 nan 0.000 0.503 8 R N 1.211 121.726 120.500 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 0.777 56.884 56.100 0.012 0.000 0.952 8 R CB -0.000 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 0.658 121.165 120.500 0.013 0.000 2.132 9 R HA -0.203 4.137 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 1.948 58.052 56.100 0.008 0.000 0.914 9 R CB -1.062 29.247 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 2.704 179.550 176.870 -0.040 0.000 1.082 10 L CA 1.779 56.599 54.840 -0.032 0.000 0.785 10 L CB -0.410 41.608 42.059 -0.068 0.000 0.895 10 L HN 0.284 nan 8.230 nan 0.000 0.439 11 K N -0.628 119.748 120.400 -0.041 0.000 2.020 11 K HA -0.238 4.082 4.320 -0.000 0.000 0.212 11 K C 2.296 178.881 176.600 -0.025 0.000 1.050 11 K CA 2.116 58.380 56.287 -0.037 0.000 0.929 11 K CB -0.276 32.206 32.500 -0.030 0.000 0.714 11 K HN 0.458 nan 8.250 nan 0.000 0.443 12 S N 0.670 116.360 115.700 -0.017 0.000 2.387 12 S HA -0.066 4.404 4.470 -0.000 0.000 0.226 12 S C 1.991 176.584 174.600 -0.013 0.000 1.026 12 S CA 0.712 58.904 58.200 -0.012 0.000 0.972 12 S CB -0.290 62.906 63.200 -0.007 0.000 0.814 12 S HN 0.233 nan 8.310 nan 0.000 0.477 13 I N 1.320 121.882 120.570 -0.013 0.000 2.676 13 I HA -0.052 4.118 4.170 -0.000 0.000 0.259 13 I C 2.460 178.568 176.117 -0.016 0.000 1.194 13 I CA 0.851 62.144 61.300 -0.012 0.000 1.473 13 I CB -0.069 37.926 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 1.830 178.419 176.600 -0.019 0.000 1.052 14 K CA 0.953 57.225 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 1.186 119.876 118.700 -0.017 0.000 2.109 15 N HA -0.074 4.666 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 1.027 54.068 53.050 -0.014 0.000 0.846 15 N CB -0.059 38.420 38.487 -0.013 0.000 1.010 15 N HN 0.103 nan 8.380 nan 0.000 0.425 16 I N 1.642 122.205 120.570 -0.011 0.000 2.315 16 I HA -0.286 3.884 4.170 -0.000 0.000 0.251 16 I C 2.695 178.805 176.117 -0.011 0.000 1.125 16 I CA 1.137 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 1.674 121.467 119.800 -0.012 0.000 2.172 17 Q HA -0.179 4.161 4.340 -0.000 0.000 0.200 17 Q C 1.948 177.941 176.000 -0.011 0.000 0.964 17 Q CA 1.478 57.274 55.803 -0.012 0.000 0.855 17 Q CB 0.076 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 -0.023 120.370 120.400 -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 0.693 56.974 56.287 -0.010 0.000 0.956 18 K CB 0.090 32.583 32.500 -0.011 0.000 0.735 18 K HN 0.219 nan 8.250 nan 0.000 0.451 19 I N 0.757 121.322 120.570 -0.009 0.000 2.090 19 I HA -0.283 3.887 4.170 -0.000 0.000 0.236 19 I C 2.340 178.452 176.117 -0.008 0.000 1.064 19 I CA 1.356 62.652 61.300 -0.007 0.000 1.324 19 I CB -0.644 37.351 38.000 -0.007 0.000 1.044 19 I HN 0.106 nan 8.210 nan 0.000 0.399 20 T N 0.733 115.282 114.554 -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 2.108 64.201 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 0.562 120.956 120.400 -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 58.046 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 0.517 116.214 115.700 -0.005 0.000 2.382 22 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 22 S C 2.026 176.625 174.600 -0.001 0.000 1.027 22 S CA 1.255 59.454 58.200 -0.002 0.000 0.991 22 S CB -0.224 62.974 63.200 -0.003 0.000 0.823 22 S HN 0.382 nan 8.310 nan 0.000 0.469 23 M N 1.119 120.717 119.600 -0.003 0.000 2.279 23 M HA -0.062 4.418 4.480 -0.000 0.000 0.264 23 M C 2.408 178.707 176.300 -0.002 0.000 1.062 23 M CA 1.467 56.765 55.300 -0.003 0.000 1.099 23 M CB -0.385 32.211 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 32.429 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 2.131 178.443 176.300 0.020 0.000 1.063 25 M CA 1.326 56.635 55.300 0.015 0.000 1.097 25 M CB -0.111 32.495 32.600 0.010 0.000 1.382 25 M HN 0.015 nan 8.290 nan 0.000 0.413 26 V N 0.017 119.940 119.914 0.015 0.000 2.283 26 V HA -0.197 3.923 4.120 -0.000 0.000 0.243 26 V C 2.587 178.699 176.094 0.030 0.000 1.039 26 V CA 1.911 64.222 62.300 0.018 0.000 1.016 26 V CB -1.237 30.593 31.823 0.012 0.000 0.650 26 V HN 0.514 nan 8.190 nan 0.000 0.449 27 A N 0.052 122.888 122.820 0.026 0.000 1.986 27 A HA -0.184 4.135 4.320 -0.000 0.000 0.220 27 A C 2.356 179.986 177.584 0.078 0.000 1.171 27 A CA 2.312 54.370 52.037 0.034 0.000 0.640 27 A CB -0.687 18.315 19.000 0.002 0.000 0.811 27 A HN 0.596 nan 8.150 nan 0.000 0.451 28 A N -0.326 122.541 122.820 0.077 0.000 1.897 28 A HA 0.273 4.593 4.320 -0.000 0.000 0.215 28 A C 2.505 180.172 177.584 0.139 0.000 1.181 28 A CA 1.785 53.909 52.037 0.144 0.000 0.620 28 A CB -1.091 17.968 19.000 0.098 0.000 0.821 28 A HN 1.038 nan 8.150 nan 0.000 0.443 29 A N 0.553 123.416 122.820 0.072 0.000 1.852 29 A HA -0.258 4.062 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 2.090 54.150 52.037 0.038 0.000 0.641 29 A CB -0.732 18.282 19.000 0.024 0.000 0.838 29 A HN 0.510 nan 8.150 nan 0.000 0.450 30 K N -1.734 118.693 120.400 0.046 0.000 2.113 30 K HA -0.228 4.092 4.320 -0.000 0.000 0.208 30 K C 1.953 178.586 176.600 0.055 0.000 1.047 30 K CA 1.915 58.225 56.287 0.039 0.000 0.928 30 K CB -0.469 32.057 32.500 0.044 0.000 0.716 30 K HN 0.690 nan 8.250 nan 0.000 0.446 31 Y N 1.433 121.723 120.300 -0.018 0.000 2.421 31 Y HA -0.100 4.450 4.550 -0.000 0.000 0.292 31 Y C 2.018 177.907 175.900 -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 1.612 53.481 52.037 -0.279 0.000 0.610 32 A CB -0.662 18.267 19.000 -0.118 0.000 0.842 32 A HN 0.495 nan 8.150 nan 0.000 0.444 33 R N -0.210 120.217 120.500 -0.121 0.000 2.133 33 R HA -0.259 4.081 4.340 -0.000 0.000 0.245 33 R C 2.407 178.647 176.300 -0.099 0.000 1.137 33 R CA 1.652 57.702 56.100 -0.084 0.000 0.947 33 R CB -0.824 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 1.197 123.953 122.820 -0.107 0.000 1.908 34 A HA -0.245 4.075 4.320 -0.000 0.000 0.218 34 A C 2.089 179.596 177.584 -0.127 0.000 1.181 34 A CA 1.712 53.693 52.037 -0.093 0.000 0.627 34 A CB -0.511 18.473 19.000 -0.027 0.000 0.818 34 A HN 0.479 nan 8.150 nan 0.000 0.445 35 E N -0.662 119.394 120.200 -0.240 0.000 2.265 35 E HA -0.184 4.166 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 0.943 57.222 56.400 -0.202 0.000 0.832 35 E CB 0.002 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 0.170 120.603 120.500 -0.110 0.000 2.051 36 R HA -0.006 4.334 4.340 -0.000 0.000 0.225 36 R C 2.318 178.599 176.300 -0.031 0.000 1.155 36 R CA 1.213 57.276 56.100 -0.060 0.000 0.945 36 R CB -0.181 30.084 30.300 -0.058 0.000 0.840 36 R HN 0.132 nan 8.270 nan 0.000 0.432 37 E N 0.801 120.979 120.200 -0.035 0.000 2.209 37 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 37 E C 1.906 178.498 176.600 -0.013 0.000 0.993 37 E CA 0.873 57.265 56.400 -0.013 0.000 0.819 37 E CB -0.050 29.633 29.700 -0.029 0.000 0.745 37 E HN 0.098 nan 8.360 nan 0.000 0.477 38 L N 1.568 122.768 121.223 -0.038 0.000 2.027 38 L HA -0.197 4.143 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 1.735 56.554 54.840 -0.034 0.000 0.745 38 L CB -0.280 41.753 42.059 -0.043 0.000 0.898 38 L HN -0.152 nan 8.230 nan 0.000 0.433 39 K N 0.247 120.660 120.400 0.023 0.000 2.044 39 K HA -0.225 4.094 4.320 -0.000 0.000 0.224 39 K C 0.281 176.936 176.600 0.092 0.000 1.056 39 K CA 2.620 58.935 56.287 0.048 0.000 0.962 39 K CB -2.544 29.974 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 -0.064 122.904 122.820 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 -0.975 119.718 120.500 0.322 0.000 2.161 42 R HA 0.064 4.404 4.340 -0.000 0.000 0.213 42 R C 0.154 176.634 176.300 0.299 0.000 1.055 42 R CA 0.625 56.961 56.100 0.394 0.000 0.996 42 R CB -0.103 30.356 30.300 0.266 0.000 0.901 42 R HN 0.268 nan 8.270 nan 0.000 0.456 43 V N 2.365 122.435 119.914 0.260 0.000 1.973 43 V HA 0.116 4.236 4.120 -0.000 0.000 0.255 43 V C -0.972 175.260 176.094 0.230 0.000 1.605 43 V CA 0.512 62.913 62.300 0.169 0.000 1.542 43 V CB -1.204 30.686 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 1.288 110.002 108.800 -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 0.278 175.098 174.900 -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 4.969 4.320 -0.000 0.000 0.295 80 A C 1.742 179.274 177.584 -0.087 0.000 1.338 80 A CA 0.445 52.427 52.037 -0.092 0.000 0.981 80 A CB -0.401 18.564 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 2.224 178.365 176.117 0.040 0.000 1.057 81 I CA 1.824 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 0.807 119.866 119.070 -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 1.423 57.462 56.048 -0.015 0.000 1.273 82 H CB -0.189 29.565 29.762 -0.014 0.000 1.371 82 H HN 0.453 nan 8.280 nan 0.000 0.528 83 S N 0.188 115.923 115.700 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 0.763 58.980 58.200 0.029 0.000 0.973 83 S CB -0.323 62.874 63.200 -0.004 0.000 0.849 83 S HN 0.249 nan 8.310 nan 0.000 0.465 84 S N 1.821 117.526 115.700 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 1.712 59.916 58.200 0.007 0.000 1.038 84 S CB -0.971 62.228 63.200 -0.002 0.000 0.872 84 S HN 0.768 nan 8.310 nan 0.000 0.456 85 V N 0.565 120.496 119.914 0.029 0.000 2.379 85 V HA -0.000 4.120 4.120 -0.000 0.000 0.245 85 V C 2.293 178.401 176.094 0.025 0.000 1.044 85 V CA 1.554 63.870 62.300 0.027 0.000 1.036 85 V CB -1.446 30.395 31.823 0.031 0.000 0.664 85 V HN 0.406 nan 8.190 nan 0.000 0.453 86 A N 0.815 123.654 122.820 0.032 0.000 1.873 86 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 86 A C 2.310 179.904 177.584 0.017 0.000 1.193 86 A CA 2.739 54.792 52.037 0.026 0.000 0.629 86 A CB -0.788 18.232 19.000 0.033 0.000 0.826 86 A HN 0.664 nan 8.150 nan 0.000 0.447 87 K N -1.122 119.287 120.400 0.015 0.000 1.973 87 K HA -0.189 4.131 4.320 -0.000 0.000 0.212 87 K C 2.311 178.917 176.600 0.010 0.000 1.047 87 K CA 1.703 57.996 56.287 0.010 0.000 0.937 87 K CB -0.217 32.287 32.500 0.007 0.000 0.721 87 K HN 0.595 nan 8.250 nan 0.000 0.440 88 Q N 0.487 120.293 119.800 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 56.349 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 0.290 nan 8.270 nan 0.000 0.525 89 M N -0.802 118.805 119.600 0.012 0.000 2.514 89 M HA 0.071 4.551 4.480 -0.000 0.000 0.258 89 M C 0.117 176.423 176.300 0.010 0.000 1.119 89 M CA 0.659 55.966 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 -0.153 nan 8.290 nan 0.000 0.475 210 A N 0.601 123.457 122.820 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 1.507 177.130 175.510 0.188 0.000 1.007 211 N CA 2.327 55.468 53.050 0.153 0.000 0.892 211 N CB -0.192 38.375 38.487 0.135 0.000 1.050 211 N HN 0.470 nan 8.380 nan 0.000 0.468 212 I N 0.629 121.288 120.570 0.148 0.000 3.035 212 I HA -0.030 4.140 4.170 -0.000 0.000 0.271 212 I C 2.168 178.412 176.117 0.211 0.000 1.190 212 I CA 0.113 61.517 61.300 0.173 0.000 1.472 212 I CB -0.695 37.362 38.000 0.095 0.000 1.116 212 I HN 0.157 nan 8.210 nan 0.000 0.443 213 I N 0.645 121.307 120.570 0.155 0.000 2.179 213 I HA -0.329 3.841 4.170 -0.000 0.000 0.242 213 I C 2.636 178.841 176.117 0.147 0.000 1.088 213 I CA 1.711 63.086 61.300 0.125 0.000 1.357 213 I CB -1.303 36.751 38.000 0.091 0.000 1.051 213 I HN 0.240 nan 8.210 nan 0.000 0.409 214 Y N 0.494 120.807 120.300 0.021 0.000 2.403 214 Y HA -0.296 4.254 4.550 0.000 0.000 0.291 214 Y C 2.534 178.437 175.900 0.004 0.000 1.143 214 Y CA 1.220 59.305 58.100 -0.025 0.000 1.257 214 Y CB -0.602 37.800 38.460 -0.096 0.000 0.984 214 Y HN 0.198 nan 8.280 nan 0.000 0.550 215 Y N 0.965 121.315 120.300 0.084 0.000 2.117 215 Y HA -0.177 4.373 4.550 0.000 0.000 0.277 215 Y C 3.016 178.882 175.900 -0.057 0.000 1.104 215 Y CA 2.395 60.504 58.100 0.016 0.000 1.089 215 Y CB -1.177 37.337 38.460 0.091 0.000 0.999 215 Y HN 0.195 nan 8.280 nan 0.000 0.480 216 S N -0.019 115.698 115.700 0.029 0.000 2.423 216 S HA -0.220 4.250 4.470 -0.000 0.000 0.238 216 S C 1.856 176.369 174.600 -0.144 0.000 1.028 216 S CA 1.684 59.834 58.200 -0.084 0.000 1.000 216 S CB -0.876 62.349 63.200 0.042 0.000 0.797 216 S HN 0.362 nan 8.310 nan 0.000 0.487 217 L N 1.595 122.736 121.223 -0.136 0.000 2.022 217 L HA 0.191 4.531 4.340 -0.000 0.000 0.204 217 L C 2.641 179.357 176.870 -0.257 0.000 1.076 217 L CA 1.644 56.385 54.840 -0.165 0.000 0.749 217 L CB -0.794 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 -0.012 120.138 120.400 -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 -0.317 0.000 1.045 218 K CA 0.939 56.953 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 0.445 nan 8.250 nan 0.000 0.467 219 E N -0.467 119.534 120.200 -0.331 0.000 2.110 219 E HA -0.016 4.334 4.350 -0.000 0.000 0.193 219 E C 1.738 178.239 176.600 -0.164 0.000 0.950 219 E CA 0.307 56.540 56.400 -0.278 0.000 0.840 219 E CB -0.257 29.192 29.700 -0.417 0.000 0.809 219 E HN 0.009 nan 8.360 nan 0.000 0.465 220 S N 0.854 116.463 115.700 -0.152 0.000 2.571 220 S HA -0.110 4.360 4.470 -0.000 0.000 0.245 220 S C 1.847 176.412 174.600 -0.059 0.000 0.976 220 S CA 1.674 59.823 58.200 -0.086 0.000 0.954 220 S CB -0.229 62.929 63.200 -0.069 0.000 0.756 220 S HN 0.444 nan 8.310 nan 0.000 0.535 221 T N -3.190 111.319 114.554 -0.074 0.000 3.000 221 T HA 0.077 4.427 4.350 -0.000 0.000 0.248 221 T C 1.687 176.385 174.700 -0.003 0.000 1.034 221 T CA 0.834 62.910 62.100 -0.040 0.000 1.060 221 T CB -0.437 68.398 68.868 -0.055 0.000 0.983 221 T HN 0.264 nan 8.240 nan 0.000 0.482 222 T N 2.128 116.677 114.554 -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 0.951 116.654 115.700 0.005 0.000 2.382 223 S HA -0.113 4.357 4.470 -0.000 0.000 0.228 223 S C 2.014 176.593 174.600 -0.035 0.000 1.027 223 S CA 0.973 59.158 58.200 -0.024 0.000 0.991 223 S CB -0.220 62.961 63.200 -0.031 0.000 0.823 223 S HN 0.505 nan 8.310 nan 0.000 0.469 224 E N 0.888 121.081 120.200 -0.012 0.000 2.001 224 E HA -0.123 4.227 4.350 -0.000 0.000 0.193 224 E C 1.975 178.565 176.600 -0.016 0.000 0.994 224 E CA 0.824 57.223 56.400 -0.001 0.000 0.815 224 E CB -0.099 29.621 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 -0.104 4.236 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 0.774 56.591 55.803 0.023 0.000 0.893 225 Q CB -0.187 28.611 28.738 0.100 0.000 0.940 225 Q HN 0.117 nan 8.270 nan 0.000 0.477 226 S N 0.501 116.105 115.700 -0.158 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 0.750 58.694 58.200 -0.426 0.000 0.974 226 S CB -0.136 62.825 63.200 -0.400 0.000 0.868 226 S HN 0.533 nan 8.310 nan 0.000 0.459 227 A N 2.185 124.911 122.820 -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 1.838 57.901 56.100 -0.061 0.000 0.951 228 R CB -0.396 29.883 30.300 -0.034 0.000 0.851 228 R HN 0.580 nan 8.270 nan 0.000 0.434 229 M N 0.241 119.793 119.600 -0.080 0.000 2.399 229 M HA -0.232 4.248 4.480 -0.000 0.000 0.263 229 M C 1.867 178.120 176.300 -0.079 0.000 1.067 229 M CA 2.678 57.931 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 0.970 115.462 114.554 -0.104 0.000 2.665 230 T HA -0.182 4.168 4.350 -0.000 0.000 0.268 230 T C 1.716 176.379 174.700 -0.062 0.000 1.035 230 T CA 1.760 63.811 62.100 -0.081 0.000 1.151 230 T CB -0.650 68.162 68.868 -0.093 0.000 0.862 230 T HN 0.628 nan 8.240 nan 0.000 0.438 231 A N 2.024 124.805 122.820 -0.065 0.000 1.873 231 A HA -0.137 4.183 4.320 -0.000 0.000 0.218 231 A C 2.244 179.802 177.584 -0.043 0.000 1.193 231 A CA 1.797 53.801 52.037 -0.055 0.000 0.629 231 A CB -0.614 18.349 19.000 -0.062 0.000 0.826 231 A HN 0.352 nan 8.150 nan 0.000 0.447 232 M N -0.312 119.263 119.600 -0.041 0.000 2.460 232 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 232 M C 1.523 177.807 176.300 -0.027 0.000 1.071 232 M CA 1.522 56.804 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 0.828 121.209 120.400 -0.031 0.000 2.123 233 D HA -0.141 4.499 4.640 -0.000 0.000 0.200 233 D C 1.534 177.820 176.300 -0.023 0.000 0.976 233 D CA 1.226 55.211 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 1.635 177.132 175.510 -0.021 0.000 1.032 234 N CA 0.904 53.940 53.050 -0.023 0.000 0.898 234 N CB -0.254 38.217 38.487 -0.026 0.000 0.971 234 N HN 0.284 nan 8.380 nan 0.000 0.441 235 A N 1.182 123.988 122.820 -0.022 0.000 1.898 235 A HA -0.113 4.207 4.320 -0.000 0.000 0.216 235 A C 2.355 179.930 177.584 -0.016 0.000 1.181 235 A CA 1.866 53.892 52.037 -0.020 0.000 0.620 235 A CB -0.592 18.395 19.000 -0.021 0.000 0.819 235 A HN 0.420 nan 8.150 nan 0.000 0.442 236 S N -0.446 115.245 115.700 -0.015 0.000 2.489 236 S HA -0.006 4.464 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 1.012 59.205 58.200 -0.013 0.000 0.934 236 S CB -0.134 63.059 63.200 -0.012 0.000 0.771 236 S HN 0.587 nan 8.310 nan 0.000 0.522 237 K N 1.445 121.837 120.400 -0.013 0.000 2.155 237 K HA 0.081 4.401 4.320 -0.000 0.000 0.203 237 K C 1.605 178.199 176.600 -0.010 0.000 1.052 237 K CA 1.088 57.368 56.287 -0.012 0.000 0.948 237 K CB -0.154 32.339 32.500 -0.013 0.000 0.728 237 K HN 0.262 nan 8.250 nan 0.000 0.448 238 N N 0.834 119.528 118.700 -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 -0.223 38.257 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 2.475 180.053 177.584 -0.009 0.000 1.169 239 A CA 1.491 53.522 52.037 -0.009 0.000 0.635 239 A CB -0.571 18.422 19.000 -0.011 0.000 0.810 239 A HN 0.219 nan 8.150 nan 0.000 0.445 240 S N -0.476 115.219 115.700 -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 1.179 59.374 58.200 -0.008 0.000 0.978 240 S CB -0.274 62.922 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 1.914 178.514 176.600 0.000 0.000 0.993 241 E CA 0.892 57.290 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 2.043 178.344 176.300 0.002 0.000 1.079 242 M CA 1.089 56.390 55.300 0.002 0.000 1.150 242 M CB 0.193 32.792 32.600 -0.000 0.000 1.366 242 M HN -0.002 nan 8.290 nan 0.000 0.433 243 I N 0.273 120.841 120.570 -0.004 0.000 2.454 243 I HA -0.279 3.891 4.170 -0.000 0.000 0.254 243 I C 1.257 177.372 176.117 -0.003 0.000 1.156 243 I CA 0.887 62.182 61.300 -0.008 0.000 1.433 243 I CB -0.714 37.276 38.000 -0.016 0.000 1.082 243 I HN 0.301 nan 8.210 nan 0.000 0.432 244 D N 0.794 121.195 120.400 0.001 0.000 2.213 244 D HA -0.106 4.534 4.640 -0.000 0.000 0.205 244 D C 2.068 178.376 176.300 0.014 0.000 0.961 244 D CA 0.869 54.872 54.000 0.005 0.000 0.853 244 D CB -0.021 40.780 40.800 0.003 0.000 0.967 244 D HN 0.223 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 2.189 178.808 176.600 0.032 0.000 1.050 245 K CA 0.520 56.819 56.287 0.019 0.000 0.935 245 K CB -0.063 32.445 32.500 0.014 0.000 0.715 245 K HN 0.004 nan 8.250 nan 0.000 0.439 246 L N 0.142 121.384 121.223 0.033 0.000 2.093 246 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 246 L C 2.162 179.086 176.870 0.091 0.000 1.085 246 L CA 1.249 56.122 54.840 0.054 0.000 0.755 246 L CB -0.337 41.747 42.059 0.041 0.000 0.904 246 L HN 0.266 nan 8.230 nan 0.000 0.435 247 T N 0.178 114.769 114.554 0.062 0.000 2.759 247 T HA -0.175 4.175 4.350 -0.000 0.000 0.269 247 T C 1.883 176.667 174.700 0.139 0.000 1.042 247 T CA 1.205 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 0.563 121.838 121.223 0.087 0.000 2.093 248 L HA -0.072 4.268 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 1.103 55.985 54.840 0.071 0.000 0.755 248 L CB -1.022 41.062 42.059 0.042 0.000 0.904 248 L HN 0.248 nan 8.230 nan 0.000 0.435 249 T N -0.234 114.366 114.554 0.078 0.000 2.821 249 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 249 T C 1.593 176.328 174.700 0.057 0.000 1.046 249 T CA 1.196 63.329 62.100 0.055 0.000 1.139 249 T CB -0.334 68.566 68.868 0.053 0.000 0.871 249 T HN 0.215 nan 8.240 nan 0.000 0.454 250 F N 2.999 122.948 119.950 -0.002 0.000 2.075 250 F HA -0.135 4.392 4.527 -0.000 0.000 0.297 250 F C 2.121 177.920 175.800 -0.002 0.000 1.113 250 F CA 1.304 59.302 58.000 -0.002 0.000 1.218 250 F CB -0.345 38.654 39.000 -0.002 0.000 0.984 250 F HN 0.057 nan 8.300 nan 0.000 0.472 251 N N 0.475 119.265 118.700 0.149 0.000 2.309 251 N HA -0.112 4.628 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 0.989 54.065 53.050 0.043 0.000 0.876 251 N CB -0.308 38.267 38.487 0.146 0.000 0.972 251 N HN 0.431 nan 8.380 nan 0.000 0.434 252 R N 0.263 120.736 120.500 -0.045 0.000 2.075 252 R HA 0.001 4.341 4.340 -0.000 0.000 0.232 252 R C 2.085 178.326 176.300 -0.099 0.000 1.126 252 R CA 1.386 57.454 56.100 -0.052 0.000 0.963 252 R CB -0.430 29.852 30.300 -0.030 0.000 0.858 252 R HN 0.148 nan 8.270 nan 0.000 0.435 253 T N 0.803 115.264 114.554 -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 1.004 62.990 62.100 -0.190 0.000 1.144 253 T CB -0.166 68.569 68.868 -0.223 0.000 0.866 253 T HN 0.256 nan 8.240 nan 0.000 0.434 254 R N 1.059 121.320 120.500 -0.399 0.000 2.094 254 R HA -0.185 4.154 4.340 -0.000 0.000 0.239 254 R C 2.378 178.578 176.300 -0.167 0.000 1.137 254 R CA 1.856 57.740 56.100 -0.360 0.000 0.943 254 R CB -0.274 29.761 30.300 -0.442 0.000 0.850 254 R HN 0.516 nan 8.270 nan 0.000 0.433 255 Q N -0.336 119.391 119.800 -0.122 0.000 2.020 255 Q HA -0.124 4.216 4.340 -0.000 0.000 0.202 255 Q C 2.257 178.219 176.000 -0.063 0.000 0.982 255 Q CA 1.734 57.497 55.803 -0.067 0.000 0.838 255 Q CB -0.238 28.474 28.738 -0.044 0.000 0.899 255 Q HN 0.472 nan 8.270 nan 0.000 0.423 256 A N 0.560 123.337 122.820 -0.071 0.000 1.892 256 A HA -0.202 4.118 4.320 -0.000 0.000 0.218 256 A C 2.378 179.927 177.584 -0.058 0.000 1.188 256 A CA 1.798 53.800 52.037 -0.058 0.000 0.631 256 A CB -0.994 17.971 19.000 -0.059 0.000 0.822 256 A HN 0.237 nan 8.150 nan 0.000 0.447 257 V N 0.568 120.435 119.914 -0.077 0.000 2.332 257 V HA -0.295 3.825 4.120 -0.000 0.000 0.248 257 V C 2.424 178.490 176.094 -0.047 0.000 1.055 257 V CA 2.074 64.336 62.300 -0.064 0.000 1.038 257 V CB -0.739 31.038 31.823 -0.078 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 2.457 178.560 176.117 -0.024 0.000 1.115 258 I CA 1.819 63.101 61.300 -0.031 0.000 1.392 258 I CB -0.966 37.018 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 -0.180 4.170 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 1.193 63.281 62.100 -0.020 0.000 1.142 259 T CB -0.193 68.663 68.868 -0.020 0.000 0.868 259 T HN 0.283 nan 8.240 nan 0.000 0.435 260 K N 1.056 121.442 120.400 -0.022 0.000 2.074 260 K HA -0.231 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 1.792 58.067 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 0.455 nan 8.250 nan 0.000 0.444 261 E N 0.203 120.393 120.200 -0.017 0.000 2.007 261 E HA -0.218 4.132 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 1.102 57.494 56.400 -0.014 0.000 0.811 261 E CB -0.143 29.549 29.700 -0.014 0.000 0.762 261 E HN 0.188 nan 8.360 nan 0.000 0.450 262 L N 1.434 122.650 121.223 -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 56.481 54.840 -0.009 0.000 0.758 262 L CB -0.531 41.523 42.059 -0.009 0.000 0.890 262 L HN 0.354 nan 8.230 nan 0.000 0.433 263 I N -1.272 119.293 120.570 -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 -0.398 37.596 38.000 -0.009 0.000 1.082 263 I HN 0.396 nan 8.210 nan 0.000 0.432 264 E N 1.102 121.297 120.200 -0.008 0.000 2.072 264 E HA -0.151 4.199 4.350 -0.000 0.000 0.190 264 E C 2.314 178.911 176.600 -0.006 0.000 0.982 264 E CA 1.102 57.498 56.400 -0.007 0.000 0.803 264 E CB 0.029 29.724 29.700 -0.008 0.000 0.755 264 E HN 0.476 nan 8.360 nan 0.000 0.453 265 I N 1.053 121.620 120.570 -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 0.482 121.049 120.570 -0.005 0.000 2.145 266 I HA -0.365 3.805 4.170 -0.000 0.000 0.244 266 I C 2.703 178.818 176.117 -0.004 0.000 1.075 266 I CA 1.565 62.862 61.300 -0.004 0.000 1.332 266 I CB -0.281 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 0.367 116.064 115.700 -0.005 0.000 2.359 267 S HA -0.158 4.312 4.470 -0.000 0.000 0.224 267 S C 2.052 176.650 174.600 -0.004 0.000 1.035 267 S CA 1.483 59.681 58.200 -0.004 0.000 1.018 267 S CB -0.722 62.475 63.200 -0.005 0.000 0.876 267 S HN 0.677 nan 8.310 nan 0.000 0.448 268 G N 0.929 109.726 108.800 -0.004 0.000 2.422 268 G HA2 0.034 3.994 3.960 -0.000 0.000 0.218 268 G HA3 0.034 3.994 3.960 -0.000 0.000 0.218 268 G C 1.520 176.419 174.900 -0.003 0.000 1.140 268 G CA 0.817 45.915 45.100 -0.003 0.000 0.775 268 G HN 0.563 nan 8.290 nan 0.000 0.545 269 A N 1.263 124.081 122.820 -0.003 0.000 1.902 269 A HA 0.309 4.629 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 2.059 54.094 52.037 -0.002 0.000 0.623 269 A CB -0.702 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 0.339 4.659 4.320 -0.000 0.000 0.216 270 A C 2.028 179.611 177.584 -0.002 0.000 1.154 270 A CA 1.428 53.464 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 -0.820 121.999 122.820 -0.002 0.000 2.307 271 A HA 0.518 4.838 4.320 -0.000 0.000 0.218 271 A C 0.865 178.448 177.584 -0.002 0.000 1.228 271 A CA -0.256 51.780 52.037 -0.002 0.000 0.857 271 A CB -0.255 18.744 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