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 3iy6_1_B DATA FIRST_RESID 108 DATA SEQUENCE SGPGLVQPSQ TLSLTCTVSG FSLSSYHVHW VRQPPGKGLE WLGVMWNDGD DATA SEQUENCE TSYNLALNSR LSISRDTSKS QVFFKMSSLQ TEDTATYYCA RPELPGLTYG DATA SEQUENCE VWFPYWGQGT LVTVS 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 108 S HA 0.000 nan 4.470 nan 0.000 0.327 108 S C 0.000 174.623 174.600 0.038 0.000 1.055 108 S CA 0.000 58.230 58.200 0.050 0.000 1.107 108 S CB 0.000 63.233 63.200 0.054 0.000 0.593 109 G N 0.429 109.238 108.800 0.015 0.000 2.157 109 G HA2 -0.130 3.830 3.960 0.000 0.000 0.239 109 G HA3 -0.130 3.830 3.960 0.000 0.000 0.239 109 G C -1.397 173.468 174.900 -0.058 0.000 0.982 109 G CA 0.287 45.377 45.100 -0.016 0.000 0.650 109 G HN 0.838 nan 8.290 nan 0.000 0.527 110 P HA 0.658 nan 4.420 nan 0.000 0.338 110 P C 0.801 178.066 177.300 -0.059 0.000 1.308 110 P CA 0.970 64.024 63.100 -0.077 0.000 0.753 110 P CB 1.042 32.704 31.700 -0.063 0.000 1.579 111 G N -1.706 107.063 108.800 -0.053 0.000 2.331 111 G HA2 0.141 4.101 3.960 0.000 0.000 0.402 111 G HA3 0.141 4.101 3.960 0.000 0.000 0.402 111 G C -1.956 172.919 174.900 -0.041 0.000 1.275 111 G CA -0.539 44.537 45.100 -0.040 0.000 1.003 111 G HN 0.638 nan 8.290 nan 0.000 0.500 112 L N 0.291 121.494 121.223 -0.033 0.000 2.326 112 L HA 0.721 5.062 4.340 0.000 0.000 0.278 112 L C 0.470 177.318 176.870 -0.037 0.000 1.092 112 L CA -0.805 54.018 54.840 -0.029 0.000 0.810 112 L CB 1.517 43.564 42.059 -0.021 0.000 1.153 112 L HN 0.722 nan 8.230 nan 0.000 0.439 113 V N 5.950 125.842 119.914 -0.036 0.000 2.304 113 V HA 0.292 4.412 4.120 0.000 0.000 0.262 113 V C 0.152 176.225 176.094 -0.035 0.000 1.061 113 V CA -0.817 61.459 62.300 -0.041 0.000 0.872 113 V CB 0.313 32.101 31.823 -0.059 0.000 1.077 113 V HN 0.822 nan 8.190 nan 0.000 0.480 114 Q N 4.992 124.771 119.800 -0.035 0.000 2.259 114 Q HA 0.429 4.769 4.340 0.000 0.000 0.249 114 Q C -2.822 173.158 176.000 -0.032 0.000 0.914 114 Q CA -2.682 53.103 55.803 -0.029 0.000 0.904 114 Q CB 0.821 29.543 28.738 -0.027 0.000 1.213 114 Q HN 0.320 nan 8.270 nan 0.000 0.428 115 P HA -0.109 nan 4.420 nan 0.000 0.261 115 P C 0.070 177.351 177.300 -0.033 0.000 1.183 115 P CA 1.496 64.579 63.100 -0.027 0.000 0.761 115 P CB 0.456 32.144 31.700 -0.020 0.000 0.785 116 S N 0.437 116.112 115.700 -0.040 0.000 1.867 116 S HA -0.164 4.306 4.470 0.000 0.000 0.250 116 S C 0.477 175.043 174.600 -0.057 0.000 1.187 116 S CA 0.362 58.535 58.200 -0.046 0.000 1.221 116 S CB -2.189 60.989 63.200 -0.038 0.000 1.506 116 S HN 0.615 nan 8.310 nan 0.000 0.582 117 Q N 1.859 121.625 119.800 -0.058 0.000 2.544 117 Q HA 0.625 4.965 4.340 0.000 0.000 0.194 117 Q C 0.368 176.314 176.000 -0.089 0.000 1.104 117 Q CA 0.062 55.824 55.803 -0.068 0.000 1.131 117 Q CB 0.076 28.777 28.738 -0.062 0.000 1.210 117 Q HN 0.805 nan 8.270 nan 0.000 0.639 118 T N -2.119 112.377 114.554 -0.097 0.000 2.916 118 T HA 0.750 5.100 4.350 0.000 0.000 0.292 118 T C -1.104 173.517 174.700 -0.133 0.000 1.064 118 T CA -0.893 61.132 62.100 -0.125 0.000 1.011 118 T CB 1.669 70.464 68.868 -0.121 0.000 1.152 118 T HN 0.501 nan 8.240 nan 0.000 0.510 119 L N 0.240 121.363 121.223 -0.167 0.000 2.672 119 L HA 0.730 5.070 4.340 0.000 0.000 0.256 119 L C -1.206 175.549 176.870 -0.193 0.000 0.946 119 L CA -0.288 54.453 54.840 -0.164 0.000 0.889 119 L CB 2.242 44.195 42.059 -0.175 0.000 1.441 119 L HN 0.972 nan 8.230 nan 0.000 0.418 120 S N 3.046 118.656 115.700 -0.149 0.000 2.605 120 S HA 0.827 5.297 4.470 0.000 0.000 0.308 120 S C -1.003 173.559 174.600 -0.063 0.000 1.113 120 S CA -0.474 57.649 58.200 -0.127 0.000 1.049 120 S CB 0.563 63.698 63.200 -0.109 0.000 1.001 120 S HN 0.532 nan 8.310 nan 0.000 0.480 121 L N 3.311 124.491 121.223 -0.072 0.000 2.375 121 L HA 0.648 4.988 4.340 0.000 0.000 0.268 121 L C 0.519 177.491 176.870 0.171 0.000 1.058 121 L CA -0.555 54.255 54.840 -0.049 0.000 0.803 121 L CB 1.967 43.852 42.059 -0.289 0.000 1.212 121 L HN 0.518 nan 8.230 nan 0.000 0.451 122 T N -0.490 114.202 114.554 0.230 0.000 2.888 122 T HA 0.492 4.842 4.350 0.000 0.000 0.288 122 T C -1.419 173.472 174.700 0.320 0.000 1.063 122 T CA -0.448 61.834 62.100 0.303 0.000 1.010 122 T CB 1.975 71.000 68.868 0.262 0.000 1.214 122 T HN 0.704 nan 8.240 nan 0.000 0.533 123 C N 2.802 122.204 119.300 0.170 0.000 2.817 123 C HA 0.630 5.090 4.460 0.000 0.000 0.385 123 C C -0.247 174.785 174.990 0.070 0.000 1.050 123 C CA -0.607 58.457 59.018 0.077 0.000 1.245 123 C CB -0.466 27.256 27.740 -0.029 0.000 1.706 123 C HN 1.013 nan 8.230 nan 0.000 0.488 124 T N 3.021 117.641 114.554 0.110 0.000 2.728 124 T HA 0.546 4.896 4.350 0.000 0.000 0.296 124 T C -0.166 174.730 174.700 0.328 0.000 0.940 124 T CA -0.423 61.765 62.100 0.146 0.000 1.013 124 T CB 1.189 70.114 68.868 0.094 0.000 0.912 124 T HN 1.030 nan 8.240 nan 0.000 0.484 125 V N 2.794 122.845 119.914 0.229 0.000 2.713 125 V HA 0.843 4.963 4.120 0.000 0.000 0.307 125 V C -0.259 175.770 176.094 -0.109 0.000 1.052 125 V CA -0.205 62.150 62.300 0.091 0.000 0.967 125 V CB 1.987 33.606 31.823 -0.340 0.000 1.019 125 V HN 1.176 nan 8.190 nan 0.000 0.459 126 S N 2.895 118.533 115.700 -0.102 0.000 2.542 126 S HA 0.668 5.138 4.470 0.000 0.000 0.276 126 S C 0.012 174.621 174.600 0.015 0.000 1.148 126 S CA 0.447 58.604 58.200 -0.073 0.000 0.886 126 S CB 1.325 64.532 63.200 0.013 0.000 1.109 126 S HN 2.279 nan 8.310 nan 0.000 0.458 127 G N 2.082 110.889 108.800 0.011 0.000 2.159 127 G HA2 0.049 4.010 3.960 0.000 0.000 0.170 127 G HA3 0.049 4.010 3.960 0.000 0.000 0.170 127 G C -0.261 174.763 174.900 0.208 0.000 1.007 127 G CA 0.297 45.460 45.100 0.106 0.000 0.672 127 G HN 1.918 nan 8.290 nan 0.000 0.507 128 F N -1.422 118.489 119.950 -0.064 0.000 2.878 128 F HA 0.733 5.260 4.527 0.000 0.000 0.322 128 F C -0.538 175.235 175.800 -0.045 0.000 1.154 128 F CA -0.919 57.054 58.000 -0.045 0.000 0.896 128 F CB 0.355 39.336 39.000 -0.032 0.000 1.313 128 F HN 0.135 nan 8.300 nan 0.000 0.451 129 S N 1.455 117.164 115.700 0.014 0.000 2.562 129 S HA 0.416 4.886 4.470 0.000 0.000 0.275 129 S C 0.302 174.866 174.600 -0.060 0.000 1.281 129 S CA -0.553 57.590 58.200 -0.095 0.000 1.045 129 S CB 1.459 64.661 63.200 0.004 0.000 0.962 129 S HN 0.708 nan 8.310 nan 0.000 0.503 130 L N 3.144 124.275 121.223 -0.154 0.000 2.650 130 L HA 0.170 4.510 4.340 0.000 0.000 0.235 130 L C 1.808 178.685 176.870 0.011 0.000 1.149 130 L CA 0.737 55.541 54.840 -0.059 0.000 0.887 130 L CB -0.229 41.764 42.059 -0.110 0.000 1.021 130 L HN 0.682 nan 8.230 nan 0.000 0.441 131 S N -2.791 112.911 115.700 0.004 0.000 2.524 131 S HA 0.051 4.521 4.470 0.000 0.000 0.215 131 S C 1.835 176.405 174.600 -0.049 0.000 0.986 131 S CA 0.629 58.814 58.200 -0.024 0.000 0.911 131 S CB 0.127 63.309 63.200 -0.030 0.000 0.805 131 S HN 0.412 nan 8.310 nan 0.000 0.501 132 S N -0.168 115.522 115.700 -0.017 0.000 2.535 132 S HA 0.426 4.896 4.470 0.000 0.000 0.214 132 S C -0.427 173.972 174.600 -0.335 0.000 0.980 132 S CA -0.231 57.869 58.200 -0.167 0.000 0.907 132 S CB 0.032 63.152 63.200 -0.133 0.000 0.790 132 S HN 0.525 nan 8.310 nan 0.000 0.510 133 Y N -0.557 119.791 120.300 0.081 0.000 2.853 133 Y HA 0.499 5.049 4.550 0.000 0.000 0.326 133 Y C -0.243 175.732 175.900 0.126 0.000 1.384 133 Y CA -1.328 56.846 58.100 0.124 0.000 1.077 133 Y CB 0.701 39.163 38.460 0.005 0.000 1.395 133 Y HN 0.085 nan 8.280 nan 0.000 0.451 134 H N -1.079 118.148 119.070 0.261 0.000 2.915 134 H HA 0.905 5.461 4.556 0.000 0.000 0.298 134 H C -1.212 174.167 175.328 0.085 0.000 1.516 134 H CA -1.111 55.009 56.048 0.121 0.000 1.480 134 H CB 1.141 30.950 29.762 0.077 0.000 1.847 134 H HN 0.251 nan 8.280 nan 0.000 0.806 135 V N 0.520 120.456 119.914 0.036 0.000 2.969 135 V HA 0.268 4.388 4.120 0.000 0.000 0.304 135 V C -1.080 174.687 176.094 -0.546 0.000 1.192 135 V CA -0.806 61.453 62.300 -0.068 0.000 0.962 135 V CB 2.198 34.052 31.823 0.052 0.000 1.045 135 V HN 0.734 nan 8.190 nan 0.000 0.428 136 H N 1.424 120.345 119.070 -0.247 0.000 2.759 136 H HA 0.350 4.906 4.556 0.000 0.000 0.354 136 H C -1.663 173.472 175.328 -0.322 0.000 1.074 136 H CA -0.501 55.389 56.048 -0.263 0.000 1.226 136 H CB 2.035 31.535 29.762 -0.437 0.000 1.648 136 H HN 0.726 nan 8.280 nan 0.000 0.529 137 W N 3.184 124.421 121.300 -0.106 0.000 2.316 137 W HA 0.456 5.116 4.660 0.000 0.000 0.308 137 W C -0.412 176.031 176.519 -0.126 0.000 1.106 137 W CA -0.481 56.760 57.345 -0.174 0.000 1.262 137 W CB 1.231 30.401 29.460 -0.483 0.000 1.233 137 W HN 0.142 nan 8.180 nan 0.000 0.447 138 V N 5.143 125.203 119.914 0.244 0.000 2.588 138 V HA 0.539 4.659 4.120 0.000 0.000 0.304 138 V C -0.048 176.084 176.094 0.062 0.000 1.042 138 V CA -1.263 61.144 62.300 0.178 0.000 0.877 138 V CB 1.714 33.732 31.823 0.324 0.000 0.996 138 V HN 0.581 nan 8.190 nan 0.000 0.425 139 R N 3.304 123.722 120.500 -0.136 0.000 2.828 139 R HA 0.809 5.149 4.340 0.000 0.000 0.264 139 R C -0.888 175.331 176.300 -0.136 0.000 1.022 139 R CA -0.922 54.958 56.100 -0.366 0.000 1.021 139 R CB 2.078 31.809 30.300 -0.948 0.000 1.163 139 R HN 0.634 nan 8.270 nan 0.000 0.494 140 Q N 1.871 121.588 119.800 -0.138 0.000 2.290 140 Q HA 0.430 4.770 4.340 0.000 0.000 0.269 140 Q C -2.506 173.458 176.000 -0.059 0.000 1.016 140 Q CA -2.329 53.458 55.803 -0.027 0.000 0.754 140 Q CB 2.696 31.490 28.738 0.094 0.000 1.247 140 Q HN 0.475 nan 8.270 nan 0.000 0.451 141 P HA 0.217 nan 4.420 nan 0.000 0.276 141 P C -2.278 175.019 177.300 -0.005 0.000 1.261 141 P CA -1.317 61.770 63.100 -0.022 0.000 0.800 141 P CB 0.767 32.460 31.700 -0.012 0.000 1.066 142 P HA -0.103 nan 4.420 nan 0.000 0.219 142 P C 1.332 178.636 177.300 0.007 0.000 1.146 142 P CA 1.612 64.715 63.100 0.005 0.000 0.808 142 P CB -0.570 31.134 31.700 0.007 0.000 0.779 143 G N -0.338 108.466 108.800 0.007 0.000 3.327 143 G HA2 0.011 3.971 3.960 0.000 0.000 0.240 143 G HA3 0.011 3.971 3.960 0.000 0.000 0.240 143 G C 0.447 175.353 174.900 0.009 0.000 1.222 143 G CA -0.237 44.868 45.100 0.009 0.000 0.871 143 G HN 0.185 nan 8.290 nan 0.000 0.525 144 K N -1.987 118.419 120.400 0.009 0.000 3.500 144 K HA -0.143 4.177 4.320 0.000 0.000 0.313 144 K C 1.115 177.722 176.600 0.013 0.000 1.338 144 K CA 0.384 56.677 56.287 0.011 0.000 0.963 144 K CB -1.651 30.855 32.500 0.009 0.000 1.267 144 K HN 0.481 nan 8.250 nan 0.000 0.448 145 G N 1.114 109.922 108.800 0.013 0.000 2.432 145 G HA2 0.456 4.416 3.960 0.000 0.000 0.257 145 G HA3 0.456 4.416 3.960 0.000 0.000 0.257 145 G C -0.181 174.733 174.900 0.022 0.000 1.238 145 G CA -0.470 44.642 45.100 0.019 0.000 0.838 145 G HN 0.074 nan 8.290 nan 0.000 0.547 146 L N 1.571 122.815 121.223 0.034 0.000 2.309 146 L HA 0.484 4.824 4.340 0.000 0.000 0.282 146 L C 0.120 177.031 176.870 0.068 0.000 1.036 146 L CA -0.436 54.432 54.840 0.045 0.000 0.806 146 L CB 1.759 43.852 42.059 0.057 0.000 1.220 146 L HN 0.548 nan 8.230 nan 0.000 0.429 147 E N 1.682 121.919 120.200 0.061 0.000 2.293 147 E HA 0.181 4.531 4.350 0.000 0.000 0.270 147 E C -1.713 174.976 176.600 0.148 0.000 0.879 147 E CA -0.786 55.674 56.400 0.101 0.000 0.756 147 E CB 2.440 32.171 29.700 0.051 0.000 1.208 147 E HN 0.415 nan 8.360 nan 0.000 0.428 148 W N 4.813 126.135 121.300 0.036 0.000 2.311 148 W HA 0.225 4.885 4.660 0.000 0.000 0.310 148 W C -0.171 176.384 176.519 0.059 0.000 1.274 148 W CA -0.301 57.063 57.345 0.032 0.000 1.215 148 W CB 0.600 30.078 29.460 0.030 0.000 1.227 148 W HN 0.598 nan 8.180 nan 0.000 0.523 149 L N 5.295 126.253 121.223 -0.443 0.000 2.349 149 L HA 0.660 5.000 4.340 0.000 0.000 0.200 149 L C 0.721 177.158 176.870 -0.721 0.000 1.064 149 L CA 1.377 55.948 54.840 -0.449 0.000 0.821 149 L CB -0.362 41.539 42.059 -0.264 0.000 1.027 149 L HN 0.518 nan 8.230 nan 0.000 0.476 150 G N -0.678 107.690 108.800 -0.720 0.000 2.703 150 G HA2 0.556 4.516 3.960 0.000 0.000 0.294 150 G HA3 0.556 4.516 3.960 0.000 0.000 0.294 150 G C -1.866 172.982 174.900 -0.087 0.000 1.451 150 G CA 0.097 44.899 45.100 -0.498 0.000 0.869 150 G HN 0.425 nan 8.290 nan 0.000 0.516 151 V N -1.635 118.306 119.914 0.046 0.000 3.130 151 V HA 0.913 5.033 4.120 0.000 0.000 0.310 151 V C -0.286 175.745 176.094 -0.104 0.000 1.158 151 V CA -1.343 60.959 62.300 0.004 0.000 1.029 151 V CB 2.137 34.035 31.823 0.125 0.000 1.057 151 V HN 0.806 nan 8.190 nan 0.000 0.436 152 M N 1.733 121.249 119.600 -0.139 0.000 2.182 152 M HA 0.412 4.892 4.480 0.000 0.000 0.266 152 M C -1.404 174.961 176.300 0.108 0.000 0.989 152 M CA 0.049 55.364 55.300 0.025 0.000 1.003 152 M CB 1.935 34.556 32.600 0.036 0.000 1.812 152 M HN 0.838 nan 8.290 nan 0.000 0.472 153 W N 1.948 123.346 121.300 0.162 0.000 2.073 153 W HA 0.037 4.697 4.660 0.000 0.000 0.358 153 W C 1.478 178.003 176.519 0.010 0.000 1.321 153 W CA 0.284 57.760 57.345 0.217 0.000 1.317 153 W CB -0.103 29.434 29.460 0.129 0.000 1.226 153 W HN 0.609 nan 8.180 nan 0.000 0.622 154 N N 0.770 119.584 118.700 0.190 0.000 2.446 154 N HA -0.175 4.565 4.740 0.000 0.000 0.179 154 N C 1.179 176.680 175.510 -0.016 0.000 1.054 154 N CA 1.569 54.481 53.050 -0.230 0.000 0.905 154 N CB -0.341 38.017 38.487 -0.215 0.000 0.973 154 N HN 0.532 nan 8.380 nan 0.000 0.448 155 D N -1.709 118.754 120.400 0.104 0.000 2.249 155 D HA 0.097 4.737 4.640 0.000 0.000 0.205 155 D C 1.332 177.674 176.300 0.070 0.000 0.962 155 D CA 1.363 55.401 54.000 0.064 0.000 0.860 155 D CB -0.270 40.554 40.800 0.042 0.000 0.955 155 D HN 0.248 nan 8.370 nan 0.000 0.505 156 G N -0.378 108.495 108.800 0.122 0.000 2.813 156 G HA2 -0.159 3.801 3.960 0.000 0.000 0.194 156 G HA3 -0.159 3.801 3.960 0.000 0.000 0.194 156 G C -0.259 174.738 174.900 0.163 0.000 1.010 156 G CA -0.068 45.100 45.100 0.113 0.000 0.771 156 G HN 0.266 nan 8.290 nan 0.000 0.485 157 D N 1.772 122.292 120.400 0.200 0.000 2.368 157 D HA 0.514 5.154 4.640 0.000 0.000 0.240 157 D C 0.690 177.228 176.300 0.397 0.000 1.169 157 D CA 1.477 55.610 54.000 0.223 0.000 0.906 157 D CB 1.342 42.186 40.800 0.075 0.000 1.187 157 D HN 0.521 nan 8.370 nan 0.000 0.435 158 T N -2.517 112.226 114.554 0.314 0.000 2.952 158 T HA 0.536 4.886 4.350 0.000 0.000 0.305 158 T C -0.341 174.454 174.700 0.159 0.000 1.064 158 T CA -0.878 61.337 62.100 0.192 0.000 1.008 158 T CB 1.813 70.715 68.868 0.056 0.000 1.078 158 T HN 0.136 nan 8.240 nan 0.000 0.459 159 S N 1.112 116.889 115.700 0.128 0.000 2.766 159 S HA 0.927 5.397 4.470 0.000 0.000 0.307 159 S C -1.747 172.729 174.600 -0.206 0.000 1.121 159 S CA -0.594 57.730 58.200 0.208 0.000 0.980 159 S CB 0.749 64.243 63.200 0.491 0.000 1.159 159 S HN 0.709 nan 8.310 nan 0.000 0.546 160 Y N 0.505 120.924 120.300 0.199 0.000 2.624 160 Y HA 0.314 4.864 4.550 0.000 0.000 0.334 160 Y C 0.059 175.923 175.900 -0.061 0.000 1.155 160 Y CA -1.276 56.692 58.100 -0.219 0.000 1.046 160 Y CB 1.000 39.420 38.460 -0.067 0.000 1.316 160 Y HN 0.811 nan 8.280 nan 0.000 0.457 161 N N 0.654 119.307 118.700 -0.079 0.000 2.364 161 N HA 0.202 4.942 4.740 0.000 0.000 0.264 161 N C 0.417 176.014 175.510 0.145 0.000 1.263 161 N CA -0.394 52.782 53.050 0.211 0.000 0.959 161 N CB 0.498 39.174 38.487 0.314 0.000 1.204 161 N HN 0.782 nan 8.380 nan 0.000 0.550 162 L N -0.651 120.658 121.223 0.142 0.000 2.083 162 L HA -0.129 4.211 4.340 0.000 0.000 0.209 162 L C 2.491 179.395 176.870 0.057 0.000 1.083 162 L CA 1.496 56.391 54.840 0.092 0.000 0.752 162 L CB -0.973 41.138 42.059 0.085 0.000 0.899 162 L HN 0.746 nan 8.230 nan 0.000 0.433 163 A N 0.541 123.399 122.820 0.064 0.000 1.954 163 A HA -0.242 4.078 4.320 0.000 0.000 0.222 163 A C 1.883 179.481 177.584 0.023 0.000 1.199 163 A CA 2.318 54.382 52.037 0.045 0.000 0.657 163 A CB -0.486 18.548 19.000 0.056 0.000 0.823 163 A HN 0.441 nan 8.150 nan 0.000 0.463 164 L N -1.962 119.268 121.223 0.011 0.000 2.966 164 L HA 0.269 4.609 4.340 0.000 0.000 0.262 164 L C 0.470 177.272 176.870 -0.114 0.000 1.165 164 L CA -0.272 54.554 54.840 -0.024 0.000 0.978 164 L CB -0.468 41.612 42.059 0.035 0.000 1.337 164 L HN 0.279 nan 8.230 nan 0.000 0.563 165 N N 0.882 119.536 118.700 -0.076 0.000 2.292 165 N HA 0.044 4.784 4.740 0.000 0.000 0.258 165 N C 1.212 176.625 175.510 -0.163 0.000 1.261 165 N CA 1.267 54.243 53.050 -0.123 0.000 0.845 165 N CB 0.357 38.845 38.487 0.002 0.000 1.064 165 N HN 0.343 nan 8.380 nan 0.000 0.471 166 S N 1.254 116.811 115.700 -0.240 0.000 2.488 166 S HA -0.248 4.222 4.470 0.000 0.000 0.258 166 S C 0.846 175.332 174.600 -0.189 0.000 1.281 166 S CA 1.189 59.286 58.200 -0.171 0.000 1.334 166 S CB -1.333 61.812 63.200 -0.091 0.000 1.647 166 S HN 0.795 nan 8.310 nan 0.000 0.635 167 R N -0.392 119.967 120.500 -0.234 0.000 2.350 167 R HA 0.504 4.844 4.340 0.000 0.000 0.199 167 R C 0.079 176.203 176.300 -0.293 0.000 0.876 167 R CA 0.266 56.240 56.100 -0.209 0.000 1.062 167 R CB 0.191 30.400 30.300 -0.152 0.000 1.263 167 R HN 0.308 nan 8.270 nan 0.000 0.641 168 L N 0.971 121.973 121.223 -0.369 0.000 2.343 168 L HA 0.452 4.792 4.340 0.000 0.000 0.275 168 L C -0.356 176.238 176.870 -0.460 0.000 1.056 168 L CA 0.053 54.589 54.840 -0.508 0.000 0.804 168 L CB 1.796 43.685 42.059 -0.284 0.000 1.203 168 L HN -0.001 nan 8.230 nan 0.000 0.440 169 S N 3.132 118.610 115.700 -0.370 0.000 2.775 169 S HA 0.452 4.922 4.470 0.000 0.000 0.277 169 S C -0.302 174.394 174.600 0.160 0.000 1.156 169 S CA -0.419 57.762 58.200 -0.031 0.000 1.081 169 S CB 1.585 64.738 63.200 -0.078 0.000 1.054 169 S HN 0.500 nan 8.310 nan 0.000 0.482 170 I N 3.862 124.718 120.570 0.476 0.000 2.581 170 I HA 0.553 4.723 4.170 0.000 0.000 0.288 170 I C 0.086 176.419 176.117 0.360 0.000 1.047 170 I CA 0.504 62.099 61.300 0.491 0.000 1.374 170 I CB 0.764 39.056 38.000 0.487 0.000 1.423 170 I HN 0.795 nan 8.210 nan 0.000 0.549 171 S N 6.530 122.467 115.700 0.394 0.000 2.611 171 S HA 0.779 5.249 4.470 0.000 0.000 0.268 171 S C -0.954 173.851 174.600 0.342 0.000 1.156 171 S CA -1.085 57.309 58.200 0.324 0.000 0.817 171 S CB 2.133 65.516 63.200 0.305 0.000 1.122 171 S HN 0.923 nan 8.310 nan 0.000 0.466 172 R N -0.308 120.349 120.500 0.263 0.000 2.752 172 R HA 0.769 5.109 4.340 0.000 0.000 0.271 172 R C -2.305 174.090 176.300 0.160 0.000 1.026 172 R CA -0.813 55.387 56.100 0.167 0.000 0.901 172 R CB 1.004 31.357 30.300 0.088 0.000 1.243 172 R HN 0.541 nan 8.270 nan 0.000 0.463 173 D N 0.285 120.734 120.400 0.082 0.000 2.389 173 D HA 0.209 4.849 4.640 0.000 0.000 0.256 173 D C -0.177 176.137 176.300 0.023 0.000 1.239 173 D CA -0.426 53.627 54.000 0.088 0.000 0.925 173 D CB 2.020 42.903 40.800 0.137 0.000 1.145 173 D HN 0.603 nan 8.370 nan 0.000 0.542 174 T N 0.744 115.309 114.554 0.019 0.000 2.929 174 T HA -0.135 4.215 4.350 0.000 0.000 0.271 174 T C 1.885 176.573 174.700 -0.020 0.000 1.085 174 T CA 1.825 63.918 62.100 -0.011 0.000 1.125 174 T CB 0.209 69.073 68.868 -0.005 0.000 0.874 174 T HN 0.508 nan 8.240 nan 0.000 0.494 175 S N 1.075 116.777 115.700 0.002 0.000 2.348 175 S HA 0.063 4.533 4.470 0.000 0.000 0.219 175 S C 1.863 176.460 174.600 -0.006 0.000 1.033 175 S CA 0.595 58.795 58.200 0.000 0.000 0.974 175 S CB -0.210 62.999 63.200 0.016 0.000 0.868 175 S HN 0.357 nan 8.310 nan 0.000 0.459 176 K N 0.794 121.200 120.400 0.009 0.000 2.404 176 K HA 0.248 4.568 4.320 0.000 0.000 0.194 176 K C -0.560 176.025 176.600 -0.025 0.000 1.023 176 K CA 0.357 56.649 56.287 0.009 0.000 1.094 176 K CB -0.055 32.474 32.500 0.049 0.000 0.841 176 K HN 0.341 nan 8.250 nan 0.000 0.523 177 S N 1.620 117.287 115.700 -0.055 0.000 3.667 177 S HA -0.121 4.349 4.470 0.000 0.000 0.405 177 S C -0.900 173.648 174.600 -0.088 0.000 0.913 177 S CA 0.601 58.740 58.200 -0.101 0.000 1.288 177 S CB -0.785 62.331 63.200 -0.141 0.000 0.905 177 S HN 0.459 nan 8.310 nan 0.000 0.550 178 Q N 0.061 119.786 119.800 -0.125 0.000 2.359 178 Q HA 0.652 4.992 4.340 0.000 0.000 0.274 178 Q C -0.756 175.033 176.000 -0.352 0.000 1.074 178 Q CA -0.540 55.097 55.803 -0.278 0.000 0.810 178 Q CB 2.530 30.998 28.738 -0.450 0.000 1.342 178 Q HN 0.405 nan 8.270 nan 0.000 0.427 179 V N 3.452 123.182 119.914 -0.306 0.000 2.555 179 V HA 0.695 4.815 4.120 0.000 0.000 0.302 179 V C -1.565 174.516 176.094 -0.022 0.000 1.038 179 V CA -0.307 61.927 62.300 -0.111 0.000 0.887 179 V CB 1.126 32.938 31.823 -0.017 0.000 0.991 179 V HN 0.603 nan 8.190 nan 0.000 0.434 180 F N 5.918 126.162 119.950 0.490 0.000 2.561 180 F HA 0.673 5.200 4.527 0.000 0.000 0.321 180 F C -0.692 175.351 175.800 0.405 0.000 1.065 180 F CA -0.943 57.291 58.000 0.390 0.000 0.934 180 F CB 2.053 41.166 39.000 0.190 0.000 1.215 180 F HN 0.475 nan 8.300 nan 0.000 0.471 181 F N 2.688 122.630 119.950 -0.014 0.000 2.539 181 F HA 0.507 5.034 4.527 0.000 0.000 0.328 181 F C -0.842 174.816 175.800 -0.237 0.000 1.148 181 F CA -1.130 56.640 58.000 -0.383 0.000 0.940 181 F CB 1.328 39.605 39.000 -1.204 0.000 1.194 181 F HN 0.293 nan 8.300 nan 0.000 0.438 182 K N 7.372 127.457 120.400 -0.524 0.000 2.414 182 K HA 0.474 4.794 4.320 0.000 0.000 0.251 182 K C -1.246 174.996 176.600 -0.595 0.000 1.037 182 K CA -0.284 55.746 56.287 -0.429 0.000 0.980 182 K CB 0.315 32.663 32.500 -0.253 0.000 1.280 182 K HN 0.678 nan 8.250 nan 0.000 0.451 183 M N 1.946 121.195 119.600 -0.586 0.000 2.211 183 M HA 0.321 4.801 4.480 0.000 0.000 0.356 183 M C -0.405 175.719 176.300 -0.293 0.000 1.216 183 M CA -0.011 55.000 55.300 -0.482 0.000 1.134 183 M CB 1.574 33.940 32.600 -0.390 0.000 1.564 183 M HN 0.414 nan 8.290 nan 0.000 0.463 184 S N 0.671 116.225 115.700 -0.243 0.000 2.541 184 S HA 0.486 4.956 4.470 0.000 0.000 0.280 184 S C -0.170 174.350 174.600 -0.133 0.000 1.112 184 S CA -0.920 57.176 58.200 -0.172 0.000 0.925 184 S CB 1.876 64.977 63.200 -0.165 0.000 1.067 184 S HN 0.775 nan 8.310 nan 0.000 0.479 185 S N 0.649 116.287 115.700 -0.103 0.000 3.748 185 S HA -0.132 4.338 4.470 0.000 0.000 0.329 185 S C 0.202 174.760 174.600 -0.070 0.000 1.104 185 S CA 0.015 58.168 58.200 -0.078 0.000 0.954 185 S CB -1.780 61.376 63.200 -0.074 0.000 0.910 185 S HN 0.662 nan 8.310 nan 0.000 0.494 186 L N 0.891 122.069 121.223 -0.076 0.000 2.573 186 L HA -0.017 4.323 4.340 0.000 0.000 0.290 186 L C 1.114 177.962 176.870 -0.037 0.000 1.247 186 L CA 0.979 55.783 54.840 -0.061 0.000 0.876 186 L CB 0.186 42.204 42.059 -0.068 0.000 1.123 186 L HN 0.480 nan 8.230 nan 0.000 0.505 187 Q N 0.393 120.181 119.800 -0.019 0.000 2.306 187 Q HA 0.162 4.502 4.340 0.000 0.000 0.269 187 Q C 0.753 176.754 176.000 0.002 0.000 1.053 187 Q CA -0.578 55.220 55.803 -0.008 0.000 0.879 187 Q CB 1.803 30.541 28.738 -0.001 0.000 1.344 187 Q HN 0.633 nan 8.270 nan 0.000 0.464 188 T N -0.138 114.418 114.554 0.004 0.000 2.833 188 T HA -0.167 4.183 4.350 0.000 0.000 0.269 188 T C 1.265 175.977 174.700 0.020 0.000 1.054 188 T CA 1.962 64.067 62.100 0.008 0.000 1.135 188 T CB -0.004 68.868 68.868 0.006 0.000 0.869 188 T HN 0.675 nan 8.240 nan 0.000 0.466 189 E N -0.280 119.934 120.200 0.023 0.000 2.511 189 E HA -0.050 4.301 4.350 0.000 0.000 0.196 189 E C 0.747 177.378 176.600 0.052 0.000 1.066 189 E CA 0.582 57.000 56.400 0.031 0.000 0.871 189 E CB -0.042 29.675 29.700 0.028 0.000 0.863 189 E HN 0.458 nan 8.360 nan 0.000 0.520 190 D N 1.229 121.669 120.400 0.067 0.000 2.350 190 D HA -0.005 4.635 4.640 0.000 0.000 0.213 190 D C -0.043 176.363 176.300 0.177 0.000 1.031 190 D CA 0.331 54.411 54.000 0.134 0.000 0.861 190 D CB 0.191 41.062 40.800 0.117 0.000 0.926 190 D HN 0.051 nan 8.370 nan 0.000 0.520 191 T N 1.640 116.253 114.554 0.098 0.000 2.866 191 T HA 0.388 4.738 4.350 0.000 0.000 0.293 191 T C 0.331 175.091 174.700 0.101 0.000 1.005 191 T CA 0.268 62.423 62.100 0.092 0.000 1.162 191 T CB 0.583 69.478 68.868 0.044 0.000 0.968 191 T HN 0.234 nan 8.240 nan 0.000 0.530 192 A N 3.096 126.003 122.820 0.145 0.000 2.437 192 A HA 0.541 4.861 4.320 0.000 0.000 0.296 192 A C -0.281 177.345 177.584 0.071 0.000 0.974 192 A CA -0.973 51.088 52.037 0.039 0.000 0.592 192 A CB 0.405 19.340 19.000 -0.109 0.000 1.405 192 A HN 0.568 nan 8.150 nan 0.000 0.478 193 T N 1.000 115.497 114.554 -0.095 0.000 2.856 193 T HA 0.591 4.941 4.350 0.000 0.000 0.292 193 T C -1.321 173.173 174.700 -0.344 0.000 0.980 193 T CA 0.688 62.677 62.100 -0.186 0.000 1.091 193 T CB -0.156 68.527 68.868 -0.307 0.000 0.936 193 T HN 0.349 nan 8.240 nan 0.000 0.503 194 Y N 2.576 122.654 120.300 -0.369 0.000 2.364 194 Y HA 0.539 5.089 4.550 0.000 0.000 0.340 194 Y C -0.507 175.243 175.900 -0.250 0.000 0.975 194 Y CA -0.925 57.037 58.100 -0.229 0.000 1.089 194 Y CB 1.114 39.493 38.460 -0.134 0.000 1.192 194 Y HN 0.576 nan 8.280 nan 0.000 0.454 195 Y N 0.966 121.388 120.300 0.203 0.000 2.562 195 Y HA 0.699 5.249 4.550 0.000 0.000 0.343 195 Y C -0.207 175.736 175.900 0.072 0.000 1.025 195 Y CA -1.474 56.682 58.100 0.094 0.000 1.082 195 Y CB 1.563 39.992 38.460 -0.051 0.000 1.264 195 Y HN 0.607 nan 8.280 nan 0.000 0.478 196 C N 0.413 119.634 119.300 -0.132 0.000 2.707 196 C HA 1.043 5.503 4.460 0.000 0.000 0.313 196 C C -0.288 174.485 174.990 -0.361 0.000 1.209 196 C CA -1.105 57.557 59.018 -0.592 0.000 1.635 196 C CB 0.794 27.796 27.740 -1.230 0.000 2.206 196 C HN 1.028 nan 8.230 nan 0.000 0.485 197 A N 1.519 124.305 122.820 -0.057 0.000 2.594 197 A HA 0.942 5.262 4.320 0.000 0.000 0.295 197 A C -0.977 176.894 177.584 0.479 0.000 1.071 197 A CA -0.858 51.344 52.037 0.276 0.000 0.685 197 A CB 1.168 19.983 19.000 -0.308 0.000 1.285 197 A HN 0.940 nan 8.150 nan 0.000 0.405 198 R N 1.011 121.755 120.500 0.407 0.000 2.573 198 R HA 0.755 5.095 4.340 0.000 0.000 0.272 198 R C -2.795 173.580 176.300 0.126 0.000 1.009 198 R CA -1.750 54.448 56.100 0.162 0.000 1.059 198 R CB 0.712 30.860 30.300 -0.253 0.000 1.112 198 R HN 0.485 nan 8.270 nan 0.000 0.517 199 P HA 0.195 nan 4.420 nan 0.000 0.304 199 P C -1.152 176.142 177.300 -0.010 0.000 1.381 199 P CA -0.633 62.511 63.100 0.074 0.000 0.995 199 P CB 1.935 33.684 31.700 0.081 0.000 1.194 200 E N 2.548 122.729 120.200 -0.030 0.000 2.405 200 E HA 0.303 4.653 4.350 0.000 0.000 0.214 200 E C -0.859 175.827 176.600 0.143 0.000 1.101 200 E CA -0.182 56.253 56.400 0.059 0.000 1.254 200 E CB -0.139 29.592 29.700 0.051 0.000 1.240 200 E HN 0.339 nan 8.360 nan 0.000 0.439 201 L N 2.207 123.338 121.223 -0.153 0.000 2.568 201 L HA 0.387 4.727 4.340 0.000 0.000 0.262 201 L C -2.568 174.061 176.870 -0.402 0.000 0.980 201 L CA -2.125 52.375 54.840 -0.567 0.000 0.882 201 L CB 2.017 43.444 42.059 -1.053 0.000 1.198 201 L HN 0.088 nan 8.230 nan 0.000 0.425 202 P HA 0.074 nan 4.420 nan 0.000 0.267 202 P C 0.648 177.834 177.300 -0.191 0.000 1.209 202 P CA -0.013 63.020 63.100 -0.111 0.000 0.763 202 P CB 1.232 32.917 31.700 -0.026 0.000 0.816 203 G N 2.955 111.673 108.800 -0.138 0.000 2.956 203 G HA2 -0.086 3.874 3.960 0.000 0.000 0.207 203 G HA3 -0.086 3.874 3.960 0.000 0.000 0.207 203 G C 1.333 176.174 174.900 -0.099 0.000 1.162 203 G CA -0.199 44.815 45.100 -0.144 0.000 0.796 203 G HN 0.428 nan 8.290 nan 0.000 0.527 204 L N 0.779 121.979 121.223 -0.038 0.000 2.129 204 L HA -0.093 4.247 4.340 0.000 0.000 0.212 204 L C 2.590 179.467 176.870 0.012 0.000 1.087 204 L CA 1.793 56.626 54.840 -0.011 0.000 0.757 204 L CB -0.169 41.894 42.059 0.007 0.000 0.896 204 L HN 0.429 nan 8.230 nan 0.000 0.434 205 T N -6.319 108.227 114.554 -0.014 0.000 3.296 205 T HA 0.154 4.504 4.350 0.000 0.000 0.285 205 T C -0.002 174.769 174.700 0.118 0.000 1.014 205 T CA -0.544 61.594 62.100 0.064 0.000 0.920 205 T CB -0.105 68.773 68.868 0.018 0.000 1.143 205 T HN 0.207 nan 8.240 nan 0.000 0.522 206 Y N -0.119 120.111 120.300 -0.116 0.000 3.380 206 Y HA -0.041 4.509 4.550 0.000 0.000 0.211 206 Y C 0.843 176.611 175.900 -0.219 0.000 1.394 206 Y CA 0.711 58.738 58.100 -0.122 0.000 1.479 206 Y CB -1.383 37.034 38.460 -0.072 0.000 1.483 206 Y HN 0.770 nan 8.280 nan 0.000 0.566 207 G N -1.433 107.179 108.800 -0.314 0.000 2.725 207 G HA2 0.705 4.665 3.960 0.000 0.000 0.288 207 G HA3 0.705 4.665 3.960 0.000 0.000 0.288 207 G C -0.954 173.538 174.900 -0.681 0.000 1.399 207 G CA -0.292 44.488 45.100 -0.533 0.000 0.859 207 G HN 0.250 nan 8.290 nan 0.000 0.479 208 V N 0.752 120.182 119.914 -0.808 0.000 3.214 208 V HA 0.177 4.297 4.120 0.000 0.000 0.433 208 V C -0.687 174.714 176.094 -1.155 0.000 1.469 208 V CA -0.937 60.872 62.300 -0.817 0.000 1.825 208 V CB -0.193 31.301 31.823 -0.548 0.000 1.245 208 V HN 0.664 nan 8.190 nan 0.000 0.637 209 W N 1.113 121.993 121.300 -0.701 0.000 2.672 209 W HA 0.021 4.681 4.660 0.000 0.000 0.329 209 W C -0.168 175.857 176.519 -0.824 0.000 1.085 209 W CA 0.310 57.229 57.345 -0.711 0.000 1.303 209 W CB -0.540 28.698 29.460 -0.370 0.000 1.150 209 W HN 0.288 nan 8.180 nan 0.000 0.561 210 F N 2.822 122.675 119.950 -0.163 0.000 2.532 210 F HA 0.303 4.830 4.527 0.000 0.000 0.365 210 F C -1.887 173.691 175.800 -0.370 0.000 1.112 210 F CA -3.456 54.309 58.000 -0.392 0.000 1.082 210 F CB 0.384 39.013 39.000 -0.617 0.000 1.319 210 F HN -0.156 nan 8.300 nan 0.000 0.457 211 P HA 0.102 nan 4.420 nan 0.000 0.270 211 P C -0.594 176.710 177.300 0.007 0.000 1.242 211 P CA 0.284 63.340 63.100 -0.073 0.000 0.768 211 P CB 0.220 31.848 31.700 -0.120 0.000 0.820 212 Y N 2.899 123.300 120.300 0.168 0.000 2.286 212 Y HA 0.386 4.936 4.550 0.000 0.000 0.347 212 Y C 1.557 177.682 175.900 0.376 0.000 1.351 212 Y CA 0.455 58.674 58.100 0.199 0.000 1.640 212 Y CB 0.552 38.984 38.460 -0.046 0.000 1.560 212 Y HN 0.548 nan 8.280 nan 0.000 0.574 213 W N -2.887 118.512 121.300 0.164 0.000 0.467 213 W HA 0.205 4.865 4.660 0.000 0.000 0.131 213 W C -0.641 175.949 176.519 0.118 0.000 0.587 213 W CA -0.341 57.063 57.345 0.099 0.000 0.209 213 W CB -0.849 28.658 29.460 0.077 0.000 0.651 213 W HN 0.656 nan 8.180 nan 0.000 0.317 214 G N 1.950 110.615 108.800 -0.224 0.000 2.412 214 G HA2 0.416 4.376 3.960 0.000 0.000 0.318 214 G HA3 0.416 4.376 3.960 0.000 0.000 0.318 214 G C 0.048 174.987 174.900 0.065 0.000 1.146 214 G CA -0.245 44.731 45.100 -0.207 0.000 0.882 214 G HN 0.142 nan 8.290 nan 0.000 0.501 215 Q N 0.168 120.019 119.800 0.084 0.000 2.282 215 Q HA 0.404 4.744 4.340 0.000 0.000 0.206 215 Q C 0.991 177.091 176.000 0.166 0.000 0.878 215 Q CA 0.605 56.489 55.803 0.134 0.000 0.944 215 Q CB 0.097 28.882 28.738 0.079 0.000 1.100 215 Q HN 1.162 nan 8.270 nan 0.000 0.509 216 G N -0.302 108.556 108.800 0.098 0.000 2.466 216 G HA2 -0.100 3.860 3.960 0.000 0.000 0.316 216 G HA3 -0.100 3.860 3.960 0.000 0.000 0.316 216 G C -0.668 174.172 174.900 -0.100 0.000 1.270 216 G CA -0.376 44.596 45.100 -0.213 0.000 0.982 216 G HN 0.189 nan 8.290 nan 0.000 0.506 217 T N -1.063 113.416 114.554 -0.125 0.000 3.964 217 T HA 0.368 4.718 4.350 0.000 0.000 0.321 217 T C -1.245 173.436 174.700 -0.031 0.000 0.736 217 T CA 0.161 62.235 62.100 -0.044 0.000 0.946 217 T CB -0.124 68.741 68.868 -0.005 0.000 1.276 217 T HN 1.846 nan 8.240 nan 0.000 0.454 218 L N 6.343 127.550 121.223 -0.028 0.000 2.313 218 L HA 0.721 5.061 4.340 0.000 0.000 0.282 218 L C -0.266 176.601 176.870 -0.005 0.000 1.092 218 L CA 0.195 55.033 54.840 -0.003 0.000 0.831 218 L CB 0.919 42.972 42.059 -0.011 0.000 1.159 218 L HN 0.507 nan 8.230 nan 0.000 0.442 219 V N 4.212 124.140 119.914 0.024 0.000 2.472 219 V HA 0.540 4.660 4.120 0.000 0.000 0.290 219 V C 0.017 176.118 176.094 0.013 0.000 1.037 219 V CA -0.473 61.808 62.300 -0.031 0.000 0.908 219 V CB 1.765 33.504 31.823 -0.140 0.000 0.985 219 V HN 0.839 nan 8.190 nan 0.000 0.454 220 T N 3.850 118.397 114.554 -0.011 0.000 2.864 220 T HA 0.399 4.749 4.350 0.000 0.000 0.299 220 T C -0.480 174.214 174.700 -0.010 0.000 1.011 220 T CA -0.378 61.722 62.100 -0.000 0.000 0.975 220 T CB 1.329 70.195 68.868 -0.004 0.000 0.962 220 T HN 0.292 nan 8.240 nan 0.000 0.448 221 V N 3.397 123.309 119.914 -0.003 0.000 2.334 221 V HA 0.684 4.804 4.120 0.000 0.000 0.267 221 V C 0.324 176.413 176.094 -0.008 0.000 1.040 221 V CA -0.091 62.202 62.300 -0.011 0.000 0.866 221 V CB 0.743 32.561 31.823 -0.008 0.000 1.019 221 V HN 0.932 nan 8.190 nan 0.000 0.468 222 S N 0.000 115.693 115.700 -0.012 0.000 2.498 222 S HA 0.000 4.470 4.470 0.000 0.000 0.327 222 S CA 0.000 58.194 58.200 -0.009 0.000 1.107 222 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 222 S HN 0.000 nan 8.310 nan 0.000 0.517