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 1kza_1_1 DATA FIRST_RESID 111 DATA SEQUENCE NVGKKYFMSS VRRMPLNRAK ALcSELQGTV ATPRNAEENR AIQNVAKDVA DATA SEQUENCE FLGITDQRTE NVFEDLTGNR VRYTNWNEGE PNNVGSGENc VVLLTNGKWN DATA SEQUENCE DVPcSDSFLV VcEFS 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 111 N HA 0.000 nan 4.740 nan 0.000 0.220 111 N C 0.000 175.486 175.510 -0.040 0.000 1.280 111 N CA 0.000 53.022 53.050 -0.047 0.000 0.885 111 N CB 0.000 38.443 38.487 -0.074 0.000 1.341 112 V N 2.674 122.506 119.914 -0.136 0.000 2.488 112 V HA 0.652 4.770 4.120 -0.003 0.000 0.293 112 V C 1.200 177.200 176.094 -0.156 0.000 1.027 112 V CA 0.392 62.659 62.300 -0.055 0.000 0.862 112 V CB 0.428 32.313 31.823 0.103 0.000 1.008 112 V HN 1.171 nan 8.190 nan 0.000 0.428 113 G N 4.300 113.019 108.800 -0.136 0.000 2.565 113 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.295 113 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.295 113 G C 0.876 175.634 174.900 -0.236 0.000 1.165 113 G CA 1.090 46.106 45.100 -0.140 0.000 0.977 113 G HN 1.364 nan 8.290 nan 0.000 0.546 114 K N 0.649 120.912 120.400 -0.228 0.000 2.404 114 K HA 0.469 4.787 4.320 -0.003 0.000 0.194 114 K C 0.928 177.254 176.600 -0.457 0.000 1.023 114 K CA 1.692 57.822 56.287 -0.262 0.000 1.094 114 K CB -0.027 32.410 32.500 -0.106 0.000 0.841 114 K HN 0.746 nan 8.250 nan 0.000 0.523 115 K N 0.186 120.247 120.400 -0.565 0.000 2.138 115 K HA 0.588 4.906 4.320 -0.003 0.000 0.263 115 K C -1.336 174.648 176.600 -1.025 0.000 0.965 115 K CA -0.864 55.012 56.287 -0.685 0.000 0.868 115 K CB 1.316 33.441 32.500 -0.624 0.000 1.083 115 K HN 0.275 nan 8.250 nan 0.000 0.443 116 Y N 1.374 121.405 120.300 -0.449 0.000 2.409 116 Y HA 0.426 4.976 4.550 -0.001 0.000 0.343 116 Y C -0.626 175.055 175.900 -0.365 0.000 0.973 116 Y CA -0.949 56.979 58.100 -0.287 0.000 1.064 116 Y CB 1.095 39.537 38.460 -0.030 0.000 1.207 116 Y HN 0.347 nan 8.280 nan 0.000 0.452 117 F N 3.137 123.230 119.950 0.237 0.000 2.482 117 F HA 0.701 5.226 4.527 -0.003 0.000 0.331 117 F C -0.558 175.359 175.800 0.195 0.000 1.115 117 F CA -1.033 57.069 58.000 0.171 0.000 0.955 117 F CB 1.621 40.665 39.000 0.073 0.000 1.136 117 F HN 0.279 nan 8.300 nan 0.000 0.452 118 M N 1.995 121.834 119.600 0.400 0.000 2.393 118 M HA 0.426 4.904 4.480 -0.003 0.000 0.299 118 M C -0.284 176.150 176.300 0.224 0.000 1.103 118 M CA -0.410 55.063 55.300 0.288 0.000 0.910 118 M CB 2.369 35.151 32.600 0.303 0.000 1.659 118 M HN 0.436 nan 8.290 nan 0.000 0.445 119 S N 0.804 116.598 115.700 0.157 0.000 2.608 119 S HA 0.805 5.274 4.470 -0.003 0.000 0.291 119 S C -0.084 174.580 174.600 0.107 0.000 1.146 119 S CA -0.641 57.630 58.200 0.118 0.000 1.043 119 S CB 0.772 64.023 63.200 0.085 0.000 1.037 119 S HN 0.793 nan 8.310 nan 0.000 0.520 120 S N 2.190 117.950 115.700 0.100 0.000 2.645 120 S HA 0.345 4.814 4.470 -0.003 0.000 0.266 120 S C 1.244 175.886 174.600 0.070 0.000 1.258 120 S CA -0.131 58.123 58.200 0.089 0.000 0.990 120 S CB 0.933 64.191 63.200 0.097 0.000 0.967 120 S HN 1.217 nan 8.310 nan 0.000 0.556 121 V N -1.894 118.056 119.914 0.059 0.000 3.263 121 V HA 0.404 4.522 4.120 -0.003 0.000 0.248 121 V C 0.710 176.829 176.094 0.041 0.000 1.145 121 V CA -0.091 62.236 62.300 0.045 0.000 1.107 121 V CB -0.849 30.996 31.823 0.037 0.000 0.797 121 V HN 0.720 nan 8.190 nan 0.000 0.467 122 R N 0.608 121.136 120.500 0.046 0.000 2.758 122 R HA 0.662 5.000 4.340 -0.003 0.000 0.265 122 R C -0.533 175.799 176.300 0.054 0.000 1.016 122 R CA -0.833 55.291 56.100 0.040 0.000 1.040 122 R CB 1.538 31.859 30.300 0.035 0.000 1.152 122 R HN 0.314 nan 8.270 nan 0.000 0.503 123 R N 1.803 122.325 120.500 0.038 0.000 2.500 123 R HA 0.518 4.857 4.340 -0.003 0.000 0.277 123 R C 0.028 176.367 176.300 0.065 0.000 1.026 123 R CA -0.398 55.731 56.100 0.047 0.000 1.058 123 R CB 1.240 31.527 30.300 -0.022 0.000 1.078 123 R HN 0.609 nan 8.270 nan 0.000 0.509 124 M N -0.747 118.932 119.600 0.131 0.000 2.732 124 M HA 0.504 4.982 4.480 -0.003 0.000 0.272 124 M C -3.051 173.412 176.300 0.273 0.000 1.203 124 M CA -2.438 52.947 55.300 0.141 0.000 0.841 124 M CB 2.336 35.004 32.600 0.113 0.000 1.685 124 M HN 0.170 nan 8.290 nan 0.000 0.492 125 P HA 0.225 nan 4.420 nan 0.000 0.274 125 P C 0.493 177.798 177.300 0.008 0.000 1.246 125 P CA -0.559 62.673 63.100 0.220 0.000 0.795 125 P CB 0.681 32.442 31.700 0.101 0.000 1.006 126 L N 2.053 123.058 121.223 -0.364 0.000 2.079 126 L HA -0.215 4.124 4.340 -0.003 0.000 0.210 126 L C 1.668 178.374 176.870 -0.273 0.000 1.081 126 L CA 2.056 56.492 54.840 -0.672 0.000 0.752 126 L CB -1.017 40.523 42.059 -0.866 0.000 0.896 126 L HN 0.339 nan 8.230 nan 0.000 0.433 127 N N -0.962 117.649 118.700 -0.149 0.000 2.104 127 N HA -0.262 4.476 4.740 -0.003 0.000 0.190 127 N C 1.936 177.414 175.510 -0.054 0.000 1.024 127 N CA 1.333 54.333 53.050 -0.083 0.000 0.853 127 N CB -0.200 38.260 38.487 -0.045 0.000 1.008 127 N HN 0.319 nan 8.380 nan 0.000 0.424 128 R N 0.862 121.343 120.500 -0.031 0.000 2.115 128 R HA 0.024 4.362 4.340 -0.003 0.000 0.226 128 R C 2.145 178.448 176.300 0.005 0.000 1.100 128 R CA 1.003 57.103 56.100 0.000 0.000 0.980 128 R CB -0.071 30.245 30.300 0.026 0.000 0.875 128 R HN 0.150 nan 8.270 nan 0.000 0.445 129 A N 1.357 124.170 122.820 -0.012 0.000 1.877 129 A HA -0.169 4.149 4.320 -0.003 0.000 0.216 129 A C 1.935 179.506 177.584 -0.022 0.000 1.186 129 A CA 1.496 53.537 52.037 0.006 0.000 0.620 129 A CB -0.340 18.651 19.000 -0.014 0.000 0.822 129 A HN 0.302 nan 8.150 nan 0.000 0.443 130 K N -0.417 119.944 120.400 -0.065 0.000 2.063 130 K HA -0.115 4.203 4.320 -0.003 0.000 0.208 130 K C 2.332 178.919 176.600 -0.022 0.000 1.048 130 K CA 1.196 57.450 56.287 -0.055 0.000 0.928 130 K CB -0.353 32.105 32.500 -0.071 0.000 0.713 130 K HN 0.451 nan 8.250 nan 0.000 0.442 131 A N 1.478 124.291 122.820 -0.012 0.000 1.902 131 A HA -0.168 4.151 4.320 -0.003 0.000 0.217 131 A C 2.097 179.696 177.584 0.026 0.000 1.181 131 A CA 1.216 53.257 52.037 0.006 0.000 0.623 131 A CB -0.511 18.493 19.000 0.006 0.000 0.818 131 A HN 0.259 nan 8.150 nan 0.000 0.443 132 L N -0.077 121.166 121.223 0.034 0.000 2.017 132 L HA -0.166 4.172 4.340 -0.003 0.000 0.208 132 L C 2.431 179.354 176.870 0.087 0.000 1.073 132 L CA 2.416 57.293 54.840 0.061 0.000 0.745 132 L CB -0.983 41.118 42.059 0.070 0.000 0.894 132 L HN 0.457 nan 8.230 nan 0.000 0.432 133 c N -0.980 117.657 118.600 0.061 0.000 2.440 133 c HA -0.060 4.508 4.570 -0.003 0.000 0.278 133 c C 2.846 176.976 174.090 0.067 0.000 1.295 133 c CA 1.002 57.362 56.329 0.051 0.000 1.738 133 c CB -1.235 41.232 42.510 -0.073 0.000 1.987 133 c HN 0.629 nan 8.230 nan 0.000 0.492 134 S N 0.584 116.305 115.700 0.036 0.000 2.423 134 S HA -0.161 4.307 4.470 -0.003 0.000 0.231 134 S C 1.806 176.447 174.600 0.068 0.000 1.014 134 S CA 1.351 59.575 58.200 0.040 0.000 0.965 134 S CB -0.333 62.877 63.200 0.015 0.000 0.785 134 S HN 0.669 nan 8.310 nan 0.000 0.495 135 E N 1.635 121.879 120.200 0.074 0.000 2.110 135 E HA -0.041 4.307 4.350 -0.003 0.000 0.193 135 E C 1.124 177.777 176.600 0.087 0.000 0.988 135 E CA 1.032 57.472 56.400 0.068 0.000 0.804 135 E CB -0.199 29.536 29.700 0.058 0.000 0.745 135 E HN 0.454 nan 8.360 nan 0.000 0.458 136 L N 0.479 121.795 121.223 0.155 0.000 2.791 136 L HA 0.211 4.549 4.340 -0.003 0.000 0.239 136 L C -0.061 176.968 176.870 0.264 0.000 1.203 136 L CA 0.060 55.000 54.840 0.166 0.000 1.002 136 L CB -0.217 41.924 42.059 0.136 0.000 1.295 136 L HN 0.123 nan 8.230 nan 0.000 0.504 137 Q N -0.487 119.431 119.800 0.196 0.000 2.475 137 Q HA -0.180 4.158 4.340 -0.003 0.000 0.280 137 Q C 0.481 176.603 176.000 0.203 0.000 1.234 137 Q CA 0.515 56.413 55.803 0.160 0.000 0.873 137 Q CB -1.800 27.007 28.738 0.115 0.000 1.256 137 Q HN 0.666 nan 8.270 nan 0.000 0.475 138 G N -0.953 107.942 108.800 0.158 0.000 3.209 138 G HA2 0.776 4.734 3.960 -0.003 0.000 0.236 138 G HA3 0.776 4.734 3.960 -0.003 0.000 0.236 138 G C -0.845 173.930 174.900 -0.209 0.000 1.329 138 G CA 0.354 45.331 45.100 -0.205 0.000 1.015 138 G HN 0.051 nan 8.290 nan 0.000 0.571 139 T N -1.986 112.380 114.554 -0.314 0.000 2.812 139 T HA 0.473 4.821 4.350 -0.003 0.000 0.294 139 T C -0.834 173.762 174.700 -0.174 0.000 1.159 139 T CA -0.364 61.634 62.100 -0.170 0.000 1.008 139 T CB 1.459 70.265 68.868 -0.104 0.000 1.289 139 T HN 0.472 nan 8.240 nan 0.000 0.514 140 V N 2.795 122.648 119.914 -0.102 0.000 2.572 140 V HA 0.487 4.605 4.120 -0.003 0.000 0.291 140 V C 1.199 177.260 176.094 -0.054 0.000 1.039 140 V CA -0.313 61.945 62.300 -0.071 0.000 1.055 140 V CB 0.469 32.254 31.823 -0.063 0.000 0.969 140 V HN 1.107 nan 8.190 nan 0.000 0.482 141 A N 4.409 127.219 122.820 -0.016 0.000 2.584 141 A HA 0.334 4.652 4.320 -0.003 0.000 0.239 141 A C 0.605 178.161 177.584 -0.047 0.000 1.043 141 A CA 0.411 52.473 52.037 0.040 0.000 0.756 141 A CB -0.293 18.716 19.000 0.014 0.000 0.963 141 A HN 0.877 nan 8.150 nan 0.000 0.511 142 T N 6.138 120.701 114.554 0.014 0.000 2.934 142 T HA 0.480 4.828 4.350 -0.003 0.000 0.328 142 T C -2.808 171.911 174.700 0.032 0.000 1.068 142 T CA -0.790 61.291 62.100 -0.032 0.000 1.018 142 T CB 1.327 70.195 68.868 -0.001 0.000 1.009 142 T HN 0.581 nan 8.240 nan 0.000 0.471 143 P HA 0.263 nan 4.420 nan 0.000 0.271 143 P C 0.253 177.650 177.300 0.160 0.000 1.220 143 P CA -0.489 62.654 63.100 0.072 0.000 0.768 143 P CB 1.142 32.929 31.700 0.147 0.000 0.848 144 R N 2.140 122.652 120.500 0.020 0.000 2.334 144 R HA 0.170 4.508 4.340 -0.003 0.000 0.212 144 R C 0.348 176.500 176.300 -0.248 0.000 0.897 144 R CA 0.193 56.299 56.100 0.011 0.000 1.056 144 R CB -0.374 29.938 30.300 0.020 0.000 1.046 144 R HN 0.659 nan 8.270 nan 0.000 0.513 145 N N -2.507 115.818 118.700 -0.624 0.000 3.116 145 N HA 0.240 4.978 4.740 -0.003 0.000 0.244 145 N C 0.096 174.936 175.510 -1.118 0.000 1.485 145 N CA -0.149 52.294 53.050 -1.012 0.000 0.884 145 N CB 0.258 38.507 38.487 -0.396 0.000 1.415 145 N HN -0.209 nan 8.380 nan 0.000 0.524 146 A N -0.388 121.962 122.820 -0.783 0.000 1.972 146 A HA -0.124 4.194 4.320 -0.003 0.000 0.219 146 A C 1.441 178.921 177.584 -0.172 0.000 1.169 146 A CA 1.696 53.554 52.037 -0.298 0.000 0.635 146 A CB -0.860 18.097 19.000 -0.072 0.000 0.810 146 A HN 0.740 nan 8.150 nan 0.000 0.446 147 E N 0.218 120.317 120.200 -0.168 0.000 2.072 147 E HA -0.122 4.226 4.350 -0.003 0.000 0.191 147 E C 1.919 178.476 176.600 -0.072 0.000 0.985 147 E CA 1.455 57.803 56.400 -0.088 0.000 0.801 147 E CB -0.269 29.392 29.700 -0.066 0.000 0.750 147 E HN 0.752 nan 8.360 nan 0.000 0.452 148 E N 0.176 120.317 120.200 -0.099 0.000 2.106 148 E HA -0.151 4.197 4.350 -0.003 0.000 0.192 148 E C 1.839 178.321 176.600 -0.197 0.000 0.984 148 E CA 0.819 57.179 56.400 -0.066 0.000 0.806 148 E CB -0.120 29.583 29.700 0.005 0.000 0.750 148 E HN 0.153 nan 8.360 nan 0.000 0.458 149 N N 0.870 119.491 118.700 -0.132 0.000 2.084 149 N HA -0.204 4.534 4.740 -0.003 0.000 0.190 149 N C 1.835 177.306 175.510 -0.065 0.000 1.030 149 N CA 1.204 54.238 53.050 -0.026 0.000 0.849 149 N CB 0.061 38.638 38.487 0.151 0.000 1.012 149 N HN -0.105 nan 8.380 nan 0.000 0.423 150 R N 0.564 121.030 120.500 -0.056 0.000 2.081 150 R HA 0.098 4.436 4.340 -0.003 0.000 0.235 150 R C 1.870 178.134 176.300 -0.059 0.000 1.131 150 R CA 1.665 57.740 56.100 -0.041 0.000 0.960 150 R CB -1.014 29.271 30.300 -0.024 0.000 0.856 150 R HN 0.287 nan 8.270 nan 0.000 0.436 151 A N 0.283 123.056 122.820 -0.078 0.000 1.933 151 A HA -0.083 4.236 4.320 -0.003 0.000 0.218 151 A C 2.302 179.796 177.584 -0.150 0.000 1.175 151 A CA 1.634 53.644 52.037 -0.044 0.000 0.628 151 A CB -0.551 18.499 19.000 0.084 0.000 0.814 151 A HN 0.375 nan 8.150 nan 0.000 0.444 152 I N -0.893 119.446 120.570 -0.384 0.000 2.252 152 I HA -0.262 3.906 4.170 -0.003 0.000 0.245 152 I C 2.767 178.782 176.117 -0.170 0.000 1.102 152 I CA 1.543 62.593 61.300 -0.417 0.000 1.385 152 I CB -0.318 37.348 38.000 -0.557 0.000 1.064 152 I HN 0.495 nan 8.210 nan 0.000 0.414 153 Q N 1.066 120.796 119.800 -0.116 0.000 2.084 153 Q HA -0.235 4.104 4.340 -0.003 0.000 0.202 153 Q C 1.934 177.917 176.000 -0.029 0.000 0.978 153 Q CA 1.725 57.496 55.803 -0.054 0.000 0.844 153 Q CB 0.039 28.761 28.738 -0.026 0.000 0.898 153 Q HN 0.480 nan 8.270 nan 0.000 0.426 154 N N 0.081 118.768 118.700 -0.022 0.000 2.166 154 N HA -0.147 4.591 4.740 -0.003 0.000 0.186 154 N C 1.788 177.310 175.510 0.020 0.000 1.019 154 N CA 1.654 54.707 53.050 0.005 0.000 0.856 154 N CB -0.319 38.177 38.487 0.016 0.000 0.993 154 N HN 0.368 nan 8.380 nan 0.000 0.426 155 V N -2.038 117.891 119.914 0.025 0.000 2.951 155 V HA 0.332 4.450 4.120 -0.003 0.000 0.255 155 V C 0.930 177.048 176.094 0.039 0.000 1.088 155 V CA 0.361 62.693 62.300 0.053 0.000 1.109 155 V CB -0.942 30.942 31.823 0.103 0.000 0.724 155 V HN 0.149 nan 8.190 nan 0.000 0.471 156 A N 0.615 123.443 122.820 0.014 0.000 2.302 156 A HA 0.474 4.792 4.320 -0.003 0.000 0.295 156 A C 0.943 178.534 177.584 0.012 0.000 1.235 156 A CA -0.420 51.623 52.037 0.011 0.000 0.876 156 A CB 0.305 19.297 19.000 -0.014 0.000 1.133 156 A HN 0.475 nan 8.150 nan 0.000 0.533 157 K N 1.069 121.482 120.400 0.021 0.000 2.444 157 K HA 0.076 4.394 4.320 -0.003 0.000 0.193 157 K C -0.270 176.340 176.600 0.017 0.000 1.024 157 K CA 0.389 56.688 56.287 0.019 0.000 1.077 157 K CB 0.212 32.726 32.500 0.022 0.000 0.833 157 K HN 0.795 nan 8.250 nan 0.000 0.517 158 D N -1.237 119.173 120.400 0.017 0.000 2.768 158 D HA 0.107 4.745 4.640 -0.003 0.000 0.327 158 D C -1.077 175.232 176.300 0.014 0.000 1.302 158 D CA -0.698 53.315 54.000 0.021 0.000 0.897 158 D CB 1.558 42.377 40.800 0.031 0.000 1.420 158 D HN -0.336 nan 8.370 nan 0.000 0.494 159 V N 0.676 120.608 119.914 0.028 0.000 2.557 159 V HA 0.466 4.585 4.120 -0.003 0.000 0.301 159 V C 0.515 176.583 176.094 -0.043 0.000 1.026 159 V CA 0.557 62.847 62.300 -0.017 0.000 1.137 159 V CB 0.059 31.905 31.823 0.038 0.000 0.917 159 V HN 0.616 nan 8.190 nan 0.000 0.484 160 A N 5.134 127.860 122.820 -0.157 0.000 2.475 160 A HA 0.795 5.113 4.320 -0.003 0.000 0.301 160 A C -0.810 176.633 177.584 -0.235 0.000 1.059 160 A CA -0.684 51.272 52.037 -0.136 0.000 0.710 160 A CB 0.958 19.934 19.000 -0.040 0.000 1.288 160 A HN 0.584 nan 8.150 nan 0.000 0.408 161 F N 0.924 120.810 119.950 -0.108 0.000 2.506 161 F HA 0.364 4.889 4.527 -0.004 0.000 0.351 161 F C 0.542 176.224 175.800 -0.196 0.000 1.136 161 F CA 0.534 58.437 58.000 -0.162 0.000 1.298 161 F CB 0.628 39.595 39.000 -0.054 0.000 1.145 161 F HN 0.343 nan 8.300 nan 0.000 0.593 162 L N 1.486 122.697 121.223 -0.020 0.000 2.313 162 L HA 0.490 4.828 4.340 -0.003 0.000 0.268 162 L C 0.780 177.574 176.870 -0.127 0.000 1.010 162 L CA -0.923 53.802 54.840 -0.193 0.000 0.814 162 L CB 1.557 43.314 42.059 -0.504 0.000 1.304 162 L HN 0.694 nan 8.230 nan 0.000 0.441 163 G N 2.289 111.009 108.800 -0.133 0.000 3.541 163 G HA2 0.472 4.431 3.960 -0.003 0.000 0.253 163 G HA3 0.472 4.431 3.960 -0.003 0.000 0.253 163 G C -0.229 174.624 174.900 -0.077 0.000 1.017 163 G CA 0.034 45.078 45.100 -0.092 0.000 1.832 163 G HN 0.307 nan 8.290 nan 0.000 0.649 164 I N 0.934 121.457 120.570 -0.079 0.000 2.619 164 I HA 0.534 4.702 4.170 -0.003 0.000 0.292 164 I C -0.164 176.028 176.117 0.125 0.000 1.100 164 I CA -0.724 60.579 61.300 0.006 0.000 1.043 164 I CB 2.797 40.733 38.000 -0.105 0.000 1.239 164 I HN 0.226 nan 8.210 nan 0.000 0.420 165 T N 0.035 114.707 114.554 0.196 0.000 2.843 165 T HA 0.372 4.720 4.350 -0.003 0.000 0.302 165 T C -0.964 173.777 174.700 0.070 0.000 1.232 165 T CA -0.717 61.501 62.100 0.196 0.000 1.009 165 T CB 2.122 71.026 68.868 0.060 0.000 1.254 165 T HN 0.654 nan 8.240 nan 0.000 0.504 166 D N 0.298 120.622 120.400 -0.128 0.000 2.670 166 D HA 0.148 4.786 4.640 -0.003 0.000 0.255 166 D C 1.082 177.261 176.300 -0.201 0.000 1.286 166 D CA -0.339 53.402 54.000 -0.432 0.000 0.830 166 D CB 0.802 40.940 40.800 -1.103 0.000 1.065 166 D HN 0.436 nan 8.370 nan 0.000 0.486 167 Q N 1.197 120.942 119.800 -0.091 0.000 2.124 167 Q HA -0.047 4.291 4.340 -0.003 0.000 0.202 167 Q C 1.914 177.879 176.000 -0.059 0.000 0.977 167 Q CA 1.598 57.368 55.803 -0.055 0.000 0.850 167 Q CB 0.051 28.771 28.738 -0.029 0.000 0.901 167 Q HN 0.250 nan 8.270 nan 0.000 0.429 168 R N -1.078 119.385 120.500 -0.063 0.000 2.062 168 R HA 0.057 4.395 4.340 -0.003 0.000 0.229 168 R C 0.134 176.398 176.300 -0.060 0.000 1.128 168 R CA 1.438 57.508 56.100 -0.050 0.000 0.960 168 R CB 0.177 30.453 30.300 -0.039 0.000 0.855 168 R HN 0.092 nan 8.270 nan 0.000 0.432 169 T N 0.739 115.240 114.554 -0.089 0.000 2.937 169 T HA 0.111 4.459 4.350 -0.003 0.000 0.297 169 T C -1.092 173.520 174.700 -0.147 0.000 0.991 169 T CA -0.752 61.293 62.100 -0.091 0.000 0.990 169 T CB 2.482 71.308 68.868 -0.070 0.000 0.991 169 T HN -0.022 nan 8.240 nan 0.000 0.440 170 E N 2.937 123.063 120.200 -0.124 0.000 2.465 170 E HA 0.012 4.360 4.350 -0.003 0.000 0.260 170 E C 0.970 177.463 176.600 -0.179 0.000 0.980 170 E CA 0.809 57.117 56.400 -0.153 0.000 0.927 170 E CB -0.033 29.616 29.700 -0.086 0.000 0.934 170 E HN 0.740 nan 8.360 nan 0.000 0.459 171 N N 1.976 120.505 118.700 -0.286 0.000 2.828 171 N HA -0.183 4.555 4.740 -0.003 0.000 0.248 171 N C -1.241 174.156 175.510 -0.189 0.000 1.044 171 N CA 0.552 53.484 53.050 -0.196 0.000 0.851 171 N CB -0.463 38.007 38.487 -0.028 0.000 1.136 171 N HN 0.206 nan 8.380 nan 0.000 0.572 172 V N 2.600 122.306 119.914 -0.347 0.000 2.284 172 V HA 0.409 4.527 4.120 -0.003 0.000 0.274 172 V C -0.248 175.688 176.094 -0.264 0.000 1.023 172 V CA -0.382 61.827 62.300 -0.151 0.000 0.808 172 V CB 0.336 32.108 31.823 -0.084 0.000 1.035 172 V HN 0.107 nan 8.190 nan 0.000 0.445 173 F N 3.942 123.980 119.950 0.147 0.000 2.410 173 F HA 0.553 5.078 4.527 -0.003 0.000 0.348 173 F C 0.815 176.689 175.800 0.124 0.000 1.106 173 F CA -0.282 57.821 58.000 0.172 0.000 1.163 173 F CB 1.014 40.202 39.000 0.312 0.000 1.129 173 F HN 0.587 nan 8.300 nan 0.000 0.516 174 E N 0.674 120.997 120.200 0.206 0.000 2.393 174 E HA 0.423 4.772 4.350 -0.003 0.000 0.273 174 E C -1.658 175.004 176.600 0.104 0.000 0.918 174 E CA -1.227 55.253 56.400 0.133 0.000 0.773 174 E CB 1.736 31.477 29.700 0.068 0.000 1.275 174 E HN 0.455 nan 8.360 nan 0.000 0.451 175 D N 0.760 121.203 120.400 0.072 0.000 2.414 175 D HA 0.010 4.648 4.640 -0.003 0.000 0.259 175 D C 1.036 177.346 176.300 0.017 0.000 1.269 175 D CA -0.502 53.520 54.000 0.037 0.000 1.028 175 D CB 0.502 41.320 40.800 0.030 0.000 1.093 175 D HN 0.528 nan 8.370 nan 0.000 0.545 176 L N -0.981 120.239 121.223 -0.005 0.000 2.622 176 L HA 0.003 4.341 4.340 -0.003 0.000 0.233 176 L C 1.563 178.428 176.870 -0.010 0.000 1.156 176 L CA 1.123 55.953 54.840 -0.015 0.000 0.866 176 L CB -0.855 41.184 42.059 -0.034 0.000 0.980 176 L HN 0.619 nan 8.230 nan 0.000 0.448 177 T N -4.743 109.811 114.554 -0.001 0.000 3.092 177 T HA 0.339 4.687 4.350 -0.003 0.000 0.258 177 T C 1.325 176.029 174.700 0.008 0.000 1.031 177 T CA 0.336 62.437 62.100 0.002 0.000 0.925 177 T CB 0.842 69.712 68.868 0.003 0.000 1.036 177 T HN 0.369 nan 8.240 nan 0.000 0.544 178 G N 1.845 110.652 108.800 0.011 0.000 2.157 178 G HA2 -0.234 3.725 3.960 -0.003 0.000 0.248 178 G HA3 -0.234 3.725 3.960 -0.003 0.000 0.248 178 G C -0.147 174.768 174.900 0.025 0.000 0.979 178 G CA -0.386 44.723 45.100 0.015 0.000 0.650 178 G HN 0.589 nan 8.290 nan 0.000 0.529 179 N N 0.643 119.363 118.700 0.033 0.000 2.422 179 N HA 0.276 5.015 4.740 -0.003 0.000 0.264 179 N C 0.536 176.085 175.510 0.064 0.000 1.063 179 N CA -0.381 52.695 53.050 0.043 0.000 0.959 179 N CB 1.109 39.621 38.487 0.042 0.000 1.087 179 N HN 0.481 nan 8.380 nan 0.000 0.483 180 R N 1.621 122.162 120.500 0.069 0.000 2.522 180 R HA 0.047 4.386 4.340 -0.003 0.000 0.284 180 R C 0.257 176.628 176.300 0.118 0.000 1.032 180 R CA -0.374 55.785 56.100 0.097 0.000 1.049 180 R CB 0.389 30.740 30.300 0.086 0.000 0.956 180 R HN 0.389 nan 8.270 nan 0.000 0.422 181 V N 2.518 122.530 119.914 0.164 0.000 2.834 181 V HA 0.297 4.416 4.120 -0.003 0.000 0.301 181 V C 0.667 176.860 176.094 0.165 0.000 1.066 181 V CA -0.255 62.150 62.300 0.176 0.000 1.052 181 V CB 1.717 33.677 31.823 0.228 0.000 1.021 181 V HN 0.919 nan 8.190 nan 0.000 0.480 182 R N 1.719 122.312 120.500 0.155 0.000 2.076 182 R HA 0.248 4.586 4.340 -0.003 0.000 0.203 182 R C 0.210 176.580 176.300 0.116 0.000 1.229 182 R CA 0.092 56.268 56.100 0.126 0.000 1.094 182 R CB -0.109 30.258 30.300 0.113 0.000 0.991 182 R HN 0.786 nan 8.270 nan 0.000 0.471 183 Y N 3.064 123.375 120.300 0.018 0.000 2.511 183 Y HA 0.066 4.614 4.550 -0.003 0.000 0.332 183 Y C -0.262 175.549 175.900 -0.148 0.000 1.177 183 Y CA 0.207 58.273 58.100 -0.056 0.000 1.422 183 Y CB 0.681 39.121 38.460 -0.035 0.000 1.271 183 Y HN 0.140 nan 8.280 nan 0.000 0.550 184 T N 2.214 116.066 114.554 -1.171 0.000 2.864 184 T HA 0.353 4.701 4.350 -0.003 0.000 0.299 184 T C -0.976 172.496 174.700 -2.047 0.000 1.166 184 T CA -1.115 59.996 62.100 -1.647 0.000 1.007 184 T CB 1.684 69.983 68.868 -0.950 0.000 1.219 184 T HN 0.598 nan 8.240 nan 0.000 0.506 185 N N 0.079 117.242 118.700 -2.562 0.000 2.636 185 N HA 0.248 4.986 4.740 -0.003 0.000 0.287 185 N C -1.580 173.227 175.510 -1.172 0.000 1.817 185 N CA -0.688 51.396 53.050 -1.609 0.000 0.842 185 N CB 0.153 37.830 38.487 -1.350 0.000 1.353 185 N HN 0.728 nan 8.380 nan 0.000 0.500 186 W N 0.947 121.832 121.300 -0.692 0.000 2.223 186 W HA 0.150 4.809 4.660 -0.003 0.000 0.334 186 W C 1.234 177.628 176.519 -0.209 0.000 1.334 186 W CA -0.449 56.707 57.345 -0.316 0.000 1.246 186 W CB 0.274 29.593 29.460 -0.236 0.000 1.184 186 W HN 0.236 nan 8.180 nan 0.000 0.563 187 N N 2.548 121.359 118.700 0.184 0.000 2.479 187 N HA -0.049 4.689 4.740 -0.003 0.000 0.257 187 N C 0.011 175.562 175.510 0.069 0.000 1.232 187 N CA 0.034 53.135 53.050 0.086 0.000 0.920 187 N CB 0.547 39.091 38.487 0.096 0.000 1.105 187 N HN 0.267 nan 8.380 nan 0.000 0.444 188 E N 1.265 121.480 120.200 0.024 0.000 2.529 188 E HA 0.100 4.448 4.350 -0.003 0.000 0.259 188 E C 0.964 177.564 176.600 0.000 0.000 0.966 188 E CA 1.269 57.672 56.400 0.005 0.000 0.937 188 E CB 0.048 29.746 29.700 -0.004 0.000 0.923 188 E HN 0.848 nan 8.360 nan 0.000 0.468 189 G N 3.066 111.852 108.800 -0.023 0.000 2.195 189 G HA2 -0.207 3.751 3.960 -0.003 0.000 0.246 189 G HA3 -0.207 3.751 3.960 -0.003 0.000 0.246 189 G C 0.113 174.970 174.900 -0.072 0.000 0.984 189 G CA 0.070 45.147 45.100 -0.039 0.000 0.633 189 G HN 0.450 nan 8.290 nan 0.000 0.525 190 E N 0.996 121.146 120.200 -0.083 0.000 2.235 190 E HA 0.550 4.898 4.350 -0.003 0.000 0.265 190 E C -2.581 173.686 176.600 -0.555 0.000 0.940 190 E CA -1.878 54.406 56.400 -0.195 0.000 0.819 190 E CB 2.130 31.841 29.700 0.017 0.000 1.206 190 E HN 0.233 nan 8.360 nan 0.000 0.409 191 P HA 0.168 nan 4.420 nan 0.000 0.284 191 P C -0.114 176.992 177.300 -0.324 0.000 1.253 191 P CA -0.271 62.372 63.100 -0.761 0.000 0.800 191 P CB 0.729 31.740 31.700 -1.149 0.000 0.961 192 N N 0.939 119.547 118.700 -0.154 0.000 2.159 192 N HA -0.042 4.696 4.740 -0.003 0.000 0.217 192 N C 0.322 175.815 175.510 -0.029 0.000 1.223 192 N CA -0.380 52.622 53.050 -0.080 0.000 0.896 192 N CB -1.052 37.403 38.487 -0.054 0.000 1.064 192 N HN 0.258 nan 8.380 nan 0.000 0.518 193 N N 0.356 119.057 118.700 0.001 0.000 2.707 193 N HA -0.183 4.555 4.740 -0.003 0.000 0.253 193 N C -0.354 175.170 175.510 0.024 0.000 0.998 193 N CA 0.762 53.831 53.050 0.031 0.000 0.751 193 N CB -1.344 37.156 38.487 0.021 0.000 0.920 193 N HN 0.413 nan 8.380 nan 0.000 0.539 194 V N -2.542 117.388 119.914 0.027 0.000 3.319 194 V HA 0.816 4.934 4.120 -0.003 0.000 0.303 194 V C 1.905 178.018 176.094 0.031 0.000 1.094 194 V CA -0.016 62.299 62.300 0.024 0.000 1.106 194 V CB 0.859 32.696 31.823 0.023 0.000 1.099 194 V HN 0.732 nan 8.190 nan 0.000 0.476 195 G N 2.334 111.149 108.800 0.025 0.000 2.574 195 G HA2 -0.305 3.654 3.960 -0.003 0.000 0.286 195 G HA3 -0.305 3.654 3.960 -0.003 0.000 0.286 195 G C 0.919 175.833 174.900 0.024 0.000 1.212 195 G CA 1.312 46.428 45.100 0.026 0.000 0.979 195 G HN 2.349 nan 8.290 nan 0.000 0.557 196 S N 0.765 116.482 115.700 0.028 0.000 2.603 196 S HA 0.490 4.958 4.470 -0.003 0.000 0.220 196 S C 1.311 175.928 174.600 0.028 0.000 0.967 196 S CA 1.044 59.258 58.200 0.024 0.000 0.920 196 S CB -0.103 63.112 63.200 0.025 0.000 0.773 196 S HN 2.709 nan 8.310 nan 0.000 0.529 197 G N 0.148 108.969 108.800 0.036 0.000 2.402 197 G HA2 0.205 4.164 3.960 -0.003 0.000 0.666 197 G HA3 0.205 4.164 3.960 -0.003 0.000 0.666 197 G C -1.666 173.274 174.900 0.066 0.000 1.402 197 G CA -1.095 44.029 45.100 0.041 0.000 0.920 197 G HN 0.231 nan 8.290 nan 0.000 0.651 198 E N 0.656 120.904 120.200 0.081 0.000 2.302 198 E HA 0.354 4.703 4.350 -0.003 0.000 0.263 198 E C -0.350 176.340 176.600 0.150 0.000 0.897 198 E CA -0.887 55.587 56.400 0.122 0.000 0.809 198 E CB 1.266 31.041 29.700 0.125 0.000 1.270 198 E HN 0.352 nan 8.360 nan 0.000 0.410 199 N N 0.878 119.667 118.700 0.149 0.000 2.171 199 N HA 0.132 4.870 4.740 -0.003 0.000 0.212 199 N C -0.368 175.267 175.510 0.209 0.000 1.184 199 N CA 0.051 53.189 53.050 0.147 0.000 0.888 199 N CB 0.578 39.098 38.487 0.055 0.000 1.038 199 N HN 0.264 nan 8.380 nan 0.000 0.517 200 c N 0.142 118.882 118.600 0.233 0.000 2.423 200 c HA 0.721 5.290 4.570 -0.003 0.000 0.378 200 c C 0.223 174.478 174.090 0.275 0.000 1.244 200 c CA -0.537 55.935 56.329 0.238 0.000 1.978 200 c CB 2.074 44.722 42.510 0.230 0.000 2.252 200 c HN -0.045 nan 8.230 nan 0.000 0.526 201 V N 1.633 121.670 119.914 0.205 0.000 2.760 201 V HA 0.666 4.785 4.120 -0.003 0.000 0.309 201 V C -0.446 175.581 176.094 -0.110 0.000 1.077 201 V CA -0.378 61.947 62.300 0.041 0.000 0.910 201 V CB 1.653 33.397 31.823 -0.131 0.000 1.008 201 V HN 0.806 nan 8.190 nan 0.000 0.424 202 V N 2.589 122.334 119.914 -0.281 0.000 2.960 202 V HA 0.764 4.882 4.120 -0.003 0.000 0.315 202 V C -0.758 175.117 176.094 -0.365 0.000 1.087 202 V CA -1.048 60.977 62.300 -0.457 0.000 0.982 202 V CB 2.068 33.374 31.823 -0.861 0.000 1.039 202 V HN 0.777 nan 8.190 nan 0.000 0.437 203 L N 3.247 124.274 121.223 -0.327 0.000 2.265 203 L HA 0.577 4.915 4.340 -0.003 0.000 0.289 203 L C -0.286 176.520 176.870 -0.107 0.000 1.033 203 L CA -0.409 54.322 54.840 -0.181 0.000 0.814 203 L CB 0.854 42.801 42.059 -0.186 0.000 1.203 203 L HN 0.728 nan 8.230 nan 0.000 0.423 204 L N 3.020 124.225 121.223 -0.030 0.000 2.476 204 L HA 0.167 4.505 4.340 -0.003 0.000 0.255 204 L C 1.696 178.563 176.870 -0.005 0.000 1.218 204 L CA 0.036 54.864 54.840 -0.020 0.000 0.819 204 L CB 0.690 42.757 42.059 0.013 0.000 1.119 204 L HN 0.737 nan 8.230 nan 0.000 0.485 205 T N -2.889 111.665 114.554 0.000 0.000 3.098 205 T HA -0.095 4.253 4.350 -0.003 0.000 0.266 205 T C 0.981 175.686 174.700 0.007 0.000 1.145 205 T CA 0.985 63.087 62.100 0.004 0.000 1.092 205 T CB -0.585 68.288 68.868 0.008 0.000 0.908 205 T HN 0.732 nan 8.240 nan 0.000 0.526 206 N N 0.566 119.273 118.700 0.012 0.000 2.230 206 N HA 0.304 5.042 4.740 -0.003 0.000 0.202 206 N C 1.454 176.973 175.510 0.015 0.000 1.119 206 N CA 0.288 53.344 53.050 0.011 0.000 0.851 206 N CB -0.072 38.420 38.487 0.009 0.000 0.990 206 N HN 0.503 nan 8.380 nan 0.000 0.497 207 G N -0.265 108.552 108.800 0.029 0.000 2.225 207 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.254 207 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.254 207 G C -0.056 174.903 174.900 0.098 0.000 0.988 207 G CA 0.285 45.418 45.100 0.055 0.000 0.625 207 G HN 0.366 nan 8.290 nan 0.000 0.527 208 K N -0.281 120.156 120.400 0.062 0.000 2.107 208 K HA 0.502 4.820 4.320 -0.003 0.000 0.251 208 K C 0.060 176.799 176.600 0.232 0.000 1.012 208 K CA -0.485 55.824 56.287 0.036 0.000 0.920 208 K CB 0.531 33.035 32.500 0.007 0.000 1.033 208 K HN 0.228 nan 8.250 nan 0.000 0.478 209 W N 0.391 121.606 121.300 -0.142 0.000 2.578 209 W HA 0.360 5.019 4.660 -0.002 0.000 0.346 209 W C 0.289 176.850 176.519 0.070 0.000 1.075 209 W CA -0.831 56.414 57.345 -0.166 0.000 1.233 209 W CB 0.112 29.250 29.460 -0.536 0.000 1.358 209 W HN 0.496 nan 8.180 nan 0.000 0.574 210 N N 1.607 120.472 118.700 0.275 0.000 2.260 210 N HA 0.182 4.920 4.740 -0.003 0.000 0.293 210 N C -1.468 174.191 175.510 0.249 0.000 1.058 210 N CA -0.490 52.714 53.050 0.256 0.000 0.824 210 N CB 1.349 39.888 38.487 0.087 0.000 1.551 210 N HN 0.347 nan 8.380 nan 0.000 0.475 211 D N 1.455 122.027 120.400 0.285 0.000 2.304 211 D HA 0.408 5.046 4.640 -0.003 0.000 0.250 211 D C 0.177 176.566 176.300 0.150 0.000 1.107 211 D CA -0.358 53.792 54.000 0.250 0.000 0.885 211 D CB 1.200 42.143 40.800 0.239 0.000 1.192 211 D HN 0.276 nan 8.370 nan 0.000 0.436 212 V N -2.502 117.506 119.914 0.157 0.000 3.160 212 V HA 0.668 4.786 4.120 -0.003 0.000 0.310 212 V C -3.039 173.194 176.094 0.232 0.000 1.181 212 V CA -2.727 59.673 62.300 0.167 0.000 1.047 212 V CB 1.635 33.526 31.823 0.113 0.000 1.068 212 V HN 0.289 nan 8.190 nan 0.000 0.441 213 P HA 0.308 nan 4.420 nan 0.000 0.271 213 P C 0.534 178.012 177.300 0.296 0.000 1.220 213 P CA -0.028 63.201 63.100 0.215 0.000 0.768 213 P CB 0.696 32.498 31.700 0.170 0.000 0.848 214 c N 1.417 120.143 118.600 0.211 0.000 2.419 214 c HA -0.103 4.465 4.570 -0.003 0.000 0.283 214 c C 2.356 176.548 174.090 0.170 0.000 1.373 214 c CA 1.664 58.092 56.329 0.166 0.000 1.781 214 c CB -1.715 40.818 42.510 0.039 0.000 1.886 214 c HN 0.628 nan 8.230 nan 0.000 0.520 215 S N -0.445 115.351 115.700 0.159 0.000 2.562 215 S HA 0.009 4.477 4.470 -0.003 0.000 0.221 215 S C 0.015 174.708 174.600 0.156 0.000 0.975 215 S CA 0.364 58.638 58.200 0.124 0.000 0.918 215 S CB -0.254 62.993 63.200 0.078 0.000 0.772 215 S HN 0.522 nan 8.310 nan 0.000 0.531 216 D N 2.155 122.702 120.400 0.245 0.000 2.354 216 D HA 0.469 5.107 4.640 -0.003 0.000 0.247 216 D C -0.468 175.925 176.300 0.155 0.000 1.138 216 D CA 0.060 54.146 54.000 0.144 0.000 0.958 216 D CB 1.385 42.281 40.800 0.160 0.000 1.144 216 D HN 0.115 nan 8.370 nan 0.000 0.458 217 S N 0.448 116.023 115.700 -0.209 0.000 2.451 217 S HA 0.655 5.123 4.470 -0.003 0.000 0.301 217 S C -0.715 173.486 174.600 -0.665 0.000 1.116 217 S CA -0.528 57.568 58.200 -0.172 0.000 1.093 217 S CB 0.421 63.555 63.200 -0.110 0.000 1.017 217 S HN 0.243 nan 8.310 nan 0.000 0.482 218 F N 0.433 120.334 119.950 -0.081 0.000 2.715 218 F HA 0.505 5.029 4.527 -0.003 0.000 0.318 218 F C -0.066 175.697 175.800 -0.063 0.000 1.141 218 F CA -1.198 56.660 58.000 -0.237 0.000 0.950 218 F CB 0.760 39.351 39.000 -0.681 0.000 1.374 218 F HN 0.271 nan 8.300 nan 0.000 0.477 219 L N 1.346 122.659 121.223 0.150 0.000 2.474 219 L HA 0.489 4.827 4.340 -0.003 0.000 0.259 219 L C -0.347 176.628 176.870 0.175 0.000 1.232 219 L CA -0.570 54.346 54.840 0.126 0.000 0.821 219 L CB 0.789 42.895 42.059 0.079 0.000 1.108 219 L HN 0.394 nan 8.230 nan 0.000 0.495 220 V N 1.458 121.470 119.914 0.164 0.000 2.789 220 V HA 0.516 4.634 4.120 -0.003 0.000 0.311 220 V C -0.717 175.445 176.094 0.113 0.000 1.073 220 V CA -0.500 61.906 62.300 0.177 0.000 0.921 220 V CB 2.284 34.216 31.823 0.182 0.000 1.009 220 V HN 0.358 nan 8.190 nan 0.000 0.426 221 V N 6.049 126.013 119.914 0.083 0.000 2.417 221 V HA 0.464 4.582 4.120 -0.003 0.000 0.291 221 V C 0.026 176.167 176.094 0.078 0.000 1.024 221 V CA -0.457 61.891 62.300 0.080 0.000 0.861 221 V CB 1.369 33.204 31.823 0.020 0.000 0.985 221 V HN 1.036 nan 8.190 nan 0.000 0.436 222 c N 4.004 122.667 118.600 0.105 0.000 2.370 222 c HA 0.602 5.170 4.570 -0.003 0.000 0.354 222 c C 0.292 174.322 174.090 -0.100 0.000 1.218 222 c CA -0.572 55.725 56.329 -0.053 0.000 2.154 222 c CB 0.891 43.364 42.510 -0.062 0.000 2.391 222 c HN 0.956 nan 8.230 nan 0.000 0.540 223 E N 1.165 121.139 120.200 -0.376 0.000 2.187 223 E HA 0.654 5.002 4.350 -0.003 0.000 0.268 223 E C -1.775 174.382 176.600 -0.738 0.000 0.896 223 E CA -0.295 55.916 56.400 -0.316 0.000 0.766 223 E CB 0.893 30.580 29.700 -0.021 0.000 1.142 223 E HN 0.554 nan 8.360 nan 0.000 0.408 224 F N 1.599 121.528 119.950 -0.034 0.000 2.563 224 F HA 0.455 4.981 4.527 -0.001 0.000 0.316 224 F C 0.406 176.245 175.800 0.064 0.000 1.076 224 F CA -0.647 57.373 58.000 0.033 0.000 0.921 224 F CB 2.292 41.327 39.000 0.059 0.000 1.209 224 F HN 0.337 nan 8.300 nan 0.000 0.462 225 S N 0.000 115.837 115.700 0.229 0.000 2.498 225 S HA 0.000 4.468 4.470 -0.003 0.000 0.327 225 S CA 0.000 58.292 58.200 0.154 0.000 1.107 225 S CB 0.000 63.226 63.200 0.043 0.000 0.593 225 S HN 0.000 nan 8.310 nan 0.000 0.517