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 1zbu_1_C DATA FIRST_RESID 125 DATA SEQUENCE SYYDYICIID FEATCEEGNP PEFVHEIIEF PVVLLNTHTL EIEDTFQQYV DATA SEQUENCE RPEINTQLSD FCISLTGITQ DQVDRADTFP QVLKKVIDLX KLKELGTKYK DATA SEQUENCE YSLLTDGSWD XSKFLNIQCQ LSRLKYPPFA KKWINIRKSY GNFYKVPRSQ DATA SEQUENCE TKLTIXLEKL GXDYDGRPHC GLDDSKNIAR IAVRXLQDGC ELRINEKXHA DATA SEQUENCE GQLXSVSSSL PIEGTPPPQX PHFRK 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 125 S HA 0.000 nan 4.470 nan 0.000 0.327 125 S C 0.000 174.615 174.600 0.025 0.000 1.055 125 S CA 0.000 58.221 58.200 0.036 0.000 1.107 125 S CB 0.000 63.219 63.200 0.032 0.000 0.593 126 Y N 3.677 123.931 120.300 -0.078 0.000 2.289 126 Y HA 0.587 5.137 4.550 -0.000 0.000 0.332 126 Y C -0.098 175.723 175.900 -0.133 0.000 1.324 126 Y CA -0.264 57.723 58.100 -0.188 0.000 1.478 126 Y CB 0.488 38.883 38.460 -0.108 0.000 1.378 126 Y HN 0.730 nan 8.280 nan 0.000 0.558 127 Y N 1.499 121.316 120.300 -0.804 0.000 2.457 127 Y HA -0.031 4.519 4.550 -0.000 0.000 0.341 127 Y C 1.103 176.841 175.900 -0.270 0.000 1.240 127 Y CA -0.303 57.512 58.100 -0.475 0.000 1.437 127 Y CB 0.239 38.345 38.460 -0.589 0.000 1.328 127 Y HN 0.596 nan 8.280 nan 0.000 0.588 128 D N 0.058 120.489 120.400 0.051 0.000 2.277 128 D HA -0.028 4.612 4.640 -0.000 0.000 0.209 128 D C -0.537 175.492 176.300 -0.452 0.000 0.970 128 D CA 1.213 55.094 54.000 -0.199 0.000 0.874 128 D CB 0.169 41.064 40.800 0.159 0.000 0.982 128 D HN 0.431 nan 8.370 nan 0.000 0.504 129 Y N -0.243 120.055 120.300 -0.003 0.000 2.524 129 Y HA 0.379 4.929 4.550 -0.000 0.000 0.347 129 Y C -0.212 175.688 175.900 0.001 0.000 1.005 129 Y CA -0.951 57.134 58.100 -0.026 0.000 1.025 129 Y CB 2.132 40.566 38.460 -0.044 0.000 1.275 129 Y HN -0.294 nan 8.280 nan 0.000 0.460 130 I N 2.579 123.246 120.570 0.162 0.000 2.362 130 I HA 0.225 4.395 4.170 -0.000 0.000 0.289 130 I C -0.631 175.560 176.117 0.123 0.000 0.994 130 I CA -0.592 60.761 61.300 0.089 0.000 1.158 130 I CB 1.290 39.327 38.000 0.062 0.000 1.315 130 I HN 0.614 nan 8.210 nan 0.000 0.451 131 C N 8.605 127.981 119.300 0.127 0.000 2.239 131 C HA 0.585 5.045 4.460 -0.000 0.000 0.325 131 C C 0.047 175.086 174.990 0.082 0.000 1.231 131 C CA -0.372 58.707 59.018 0.102 0.000 1.652 131 C CB -1.060 26.764 27.740 0.139 0.000 2.284 131 C HN 0.566 nan 8.230 nan 0.000 0.499 132 I N 7.610 128.210 120.570 0.051 0.000 2.315 132 I HA 0.483 4.653 4.170 -0.000 0.000 0.291 132 I C 0.166 176.283 176.117 -0.001 0.000 1.006 132 I CA 0.327 61.642 61.300 0.025 0.000 1.265 132 I CB 0.915 38.925 38.000 0.016 0.000 1.387 132 I HN 0.509 nan 8.210 nan 0.000 0.475 133 I N 5.444 125.978 120.570 -0.061 0.000 2.498 133 I HA 0.400 4.569 4.170 -0.000 0.000 0.290 133 I C -1.176 174.746 176.117 -0.324 0.000 1.032 133 I CA -0.525 60.662 61.300 -0.189 0.000 1.073 133 I CB 2.160 40.001 38.000 -0.266 0.000 1.251 133 I HN 0.563 nan 8.210 nan 0.000 0.426 134 D N 5.830 126.021 120.400 -0.348 0.000 2.616 134 D HA 0.402 5.042 4.640 -0.000 0.000 0.238 134 D C -1.185 174.966 176.300 -0.249 0.000 1.354 134 D CA -0.311 53.513 54.000 -0.293 0.000 0.970 134 D CB 0.962 41.700 40.800 -0.104 0.000 1.369 134 D HN 0.066 nan 8.370 nan 0.000 0.585 135 F N 1.480 121.391 119.950 -0.065 0.000 2.403 135 F HA 0.428 4.955 4.527 -0.000 0.000 0.320 135 F C 1.201 176.901 175.800 -0.168 0.000 1.176 135 F CA -0.227 57.679 58.000 -0.157 0.000 1.206 135 F CB 0.739 39.569 39.000 -0.283 0.000 1.235 135 F HN 0.201 nan 8.300 nan 0.000 0.565 136 E N 0.613 120.859 120.200 0.077 0.000 2.207 136 E HA 0.726 5.076 4.350 -0.000 0.000 0.270 136 E C -0.885 175.623 176.600 -0.153 0.000 0.927 136 E CA -0.809 55.574 56.400 -0.029 0.000 0.799 136 E CB 2.037 31.786 29.700 0.082 0.000 1.172 136 E HN 0.613 nan 8.360 nan 0.000 0.404 137 A N 1.037 123.711 122.820 -0.244 0.000 2.479 137 A HA 0.647 4.967 4.320 -0.000 0.000 0.296 137 A C -0.067 177.559 177.584 0.070 0.000 1.121 137 A CA -0.674 51.243 52.037 -0.201 0.000 0.743 137 A CB 0.870 19.543 19.000 -0.545 0.000 1.323 137 A HN 0.609 nan 8.150 nan 0.000 0.415 138 T N -1.313 113.354 114.554 0.188 0.000 2.906 138 T HA 0.441 4.791 4.350 -0.000 0.000 0.320 138 T C 0.437 175.420 174.700 0.471 0.000 1.088 138 T CA 0.429 62.714 62.100 0.308 0.000 1.120 138 T CB -0.497 68.595 68.868 0.373 0.000 1.000 138 T HN 2.121 nan 8.240 nan 0.000 0.550 139 C N 0.381 119.808 119.300 0.212 0.000 3.284 139 C HA 0.880 5.339 4.460 -0.000 0.000 0.348 139 C C -1.351 173.414 174.990 -0.375 0.000 1.448 139 C CA -1.033 57.957 59.018 -0.046 0.000 1.223 139 C CB 0.724 28.626 27.740 0.269 0.000 1.588 139 C HN 1.160 nan 8.230 nan 0.000 0.451 140 E N -0.291 119.614 120.200 -0.492 0.000 2.408 140 E HA 0.451 4.801 4.350 -0.000 0.000 0.275 140 E C -1.423 174.781 176.600 -0.658 0.000 0.935 140 E CA -0.475 55.641 56.400 -0.473 0.000 0.775 140 E CB 2.024 31.335 29.700 -0.648 0.000 1.277 140 E HN 0.779 nan 8.360 nan 0.000 0.455 141 E N 0.118 119.829 120.200 -0.816 0.000 2.384 141 E HA 0.224 4.574 4.350 -0.000 0.000 0.266 141 E C 0.503 176.744 176.600 -0.599 0.000 1.012 141 E CA 1.141 56.835 56.400 -1.177 0.000 0.901 141 E CB 0.426 29.703 29.700 -0.705 0.000 0.967 141 E HN 0.732 nan 8.360 nan 0.000 0.435 142 G N 4.678 113.170 108.800 -0.515 0.000 2.199 142 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.254 142 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.254 142 G C 0.444 175.236 174.900 -0.179 0.000 0.982 142 G CA 0.219 45.168 45.100 -0.253 0.000 0.632 142 G HN 0.902 nan 8.290 nan 0.000 0.529 143 N N -0.078 118.483 118.700 -0.231 0.000 2.727 143 N HA -0.126 4.614 4.740 -0.000 0.000 0.251 143 N C -1.914 173.577 175.510 -0.031 0.000 1.040 143 N CA 0.679 53.682 53.050 -0.079 0.000 0.712 143 N CB -0.529 37.977 38.487 0.032 0.000 0.912 143 N HN 0.540 nan 8.380 nan 0.000 0.545 144 P HA 0.119 nan 4.420 nan 0.000 0.268 144 P C -1.882 175.440 177.300 0.035 0.000 1.204 144 P CA -0.864 62.222 63.100 -0.023 0.000 0.768 144 P CB 0.370 32.048 31.700 -0.036 0.000 0.842 145 P HA -0.155 nan 4.420 nan 0.000 0.215 145 P C 0.842 178.157 177.300 0.026 0.000 1.157 145 P CA 1.616 64.735 63.100 0.031 0.000 0.874 145 P CB 0.085 31.794 31.700 0.015 0.000 0.790 146 E N -1.437 118.777 120.200 0.023 0.000 2.437 146 E HA 0.075 4.425 4.350 -0.000 0.000 0.189 146 E C 0.205 176.800 176.600 -0.009 0.000 1.054 146 E CA -0.437 55.961 56.400 -0.004 0.000 0.874 146 E CB -0.673 29.020 29.700 -0.013 0.000 1.011 146 E HN 0.316 nan 8.360 nan 0.000 0.474 147 F N 1.350 121.209 119.950 -0.152 0.000 2.429 147 F HA 0.101 4.628 4.527 -0.000 0.000 0.348 147 F C 0.144 175.758 175.800 -0.310 0.000 1.109 147 F CA -0.600 57.270 58.000 -0.217 0.000 1.232 147 F CB 0.786 39.638 39.000 -0.246 0.000 1.157 147 F HN -0.328 nan 8.300 nan 0.000 0.564 148 V N 6.933 126.183 119.914 -1.107 0.000 2.334 148 V HA 0.145 4.265 4.120 -0.000 0.000 0.267 148 V C 0.153 175.711 176.094 -0.893 0.000 1.040 148 V CA -0.700 61.146 62.300 -0.757 0.000 0.866 148 V CB -0.080 31.461 31.823 -0.470 0.000 1.019 148 V HN 0.644 nan 8.190 nan 0.000 0.468 149 H N 3.757 122.672 119.070 -0.257 0.000 2.707 149 H HA 0.432 4.988 4.556 -0.000 0.000 0.359 149 H C -0.186 175.105 175.328 -0.062 0.000 1.113 149 H CA 0.213 56.277 56.048 0.026 0.000 1.422 149 H CB 1.286 31.235 29.762 0.311 0.000 1.443 149 H HN 0.654 nan 8.280 nan 0.000 0.591 150 E N 1.868 122.121 120.200 0.089 0.000 2.292 150 E HA 0.271 4.621 4.350 -0.000 0.000 0.272 150 E C -0.167 176.384 176.600 -0.081 0.000 0.881 150 E CA -0.773 55.600 56.400 -0.045 0.000 0.754 150 E CB 2.212 31.884 29.700 -0.047 0.000 1.201 150 E HN 0.372 nan 8.360 nan 0.000 0.425 151 I N 4.867 125.303 120.570 -0.223 0.000 2.668 151 I HA -0.035 4.135 4.170 -0.000 0.000 0.285 151 I C 1.244 177.352 176.117 -0.014 0.000 1.168 151 I CA 0.942 62.094 61.300 -0.246 0.000 1.424 151 I CB -0.183 37.553 38.000 -0.440 0.000 1.377 151 I HN 0.705 nan 8.210 nan 0.000 0.560 152 I N 1.550 122.147 120.570 0.044 0.000 4.288 152 I HA 0.399 4.569 4.170 -0.000 0.000 0.331 152 I C 0.541 176.825 176.117 0.279 0.000 1.322 152 I CA 0.040 61.434 61.300 0.157 0.000 1.149 152 I CB 0.626 38.702 38.000 0.127 0.000 1.112 152 I HN 0.540 nan 8.210 nan 0.000 0.403 153 E N 1.494 121.842 120.200 0.247 0.000 2.275 153 E HA 0.384 4.734 4.350 -0.000 0.000 0.270 153 E C -1.944 174.860 176.600 0.341 0.000 0.882 153 E CA -0.729 55.822 56.400 0.253 0.000 0.758 153 E CB 2.629 32.454 29.700 0.208 0.000 1.195 153 E HN 0.272 nan 8.360 nan 0.000 0.419 154 F N 6.831 126.886 119.950 0.176 0.000 2.564 154 F HA 0.416 4.943 4.527 -0.000 0.000 0.368 154 F C -2.403 173.490 175.800 0.155 0.000 1.127 154 F CA -2.126 56.055 58.000 0.302 0.000 1.170 154 F CB 1.278 40.502 39.000 0.372 0.000 1.397 154 F HN 0.266 nan 8.300 nan 0.000 0.493 155 P HA 0.367 nan 4.420 nan 0.000 0.287 155 P C -1.375 176.105 177.300 0.299 0.000 1.270 155 P CA -0.432 62.821 63.100 0.254 0.000 0.844 155 P CB 2.811 34.558 31.700 0.078 0.000 1.068 156 V N 2.266 122.340 119.914 0.266 0.000 2.588 156 V HA 0.413 4.533 4.120 -0.000 0.000 0.304 156 V C -0.156 175.992 176.094 0.090 0.000 1.042 156 V CA -0.734 61.652 62.300 0.143 0.000 0.877 156 V CB 2.305 34.140 31.823 0.020 0.000 0.996 156 V HN 0.262 nan 8.190 nan 0.000 0.425 157 V N 5.605 125.546 119.914 0.045 0.000 2.531 157 V HA 0.485 4.605 4.120 -0.000 0.000 0.301 157 V C -0.934 175.173 176.094 0.021 0.000 1.034 157 V CA -0.543 61.775 62.300 0.030 0.000 0.865 157 V CB 1.850 33.687 31.823 0.023 0.000 0.995 157 V HN 0.581 nan 8.190 nan 0.000 0.424 158 L N 5.787 127.018 121.223 0.013 0.000 2.277 158 L HA 0.540 4.880 4.340 -0.000 0.000 0.284 158 L C -0.517 176.421 176.870 0.113 0.000 1.028 158 L CA -0.234 54.620 54.840 0.024 0.000 0.835 158 L CB 1.240 43.244 42.059 -0.092 0.000 1.215 158 L HN 0.578 nan 8.230 nan 0.000 0.425 159 L N 4.985 126.301 121.223 0.155 0.000 2.265 159 L HA 0.458 4.798 4.340 -0.000 0.000 0.289 159 L C 0.056 176.987 176.870 0.102 0.000 1.033 159 L CA 0.029 54.939 54.840 0.117 0.000 0.814 159 L CB 0.838 42.936 42.059 0.065 0.000 1.203 159 L HN 0.510 nan 8.230 nan 0.000 0.423 160 N N 2.571 121.250 118.700 -0.036 0.000 2.431 160 N HA -0.012 4.728 4.740 -0.000 0.000 0.265 160 N C 1.009 176.321 175.510 -0.329 0.000 1.184 160 N CA 0.751 53.513 53.050 -0.481 0.000 0.943 160 N CB 1.214 39.512 38.487 -0.316 0.000 1.080 160 N HN 0.856 nan 8.380 nan 0.000 0.477 161 T N 1.406 115.701 114.554 -0.432 0.000 2.867 161 T HA -0.094 4.256 4.350 -0.000 0.000 0.268 161 T C 1.317 175.910 174.700 -0.178 0.000 1.057 161 T CA 1.054 63.024 62.100 -0.217 0.000 1.136 161 T CB -0.219 68.595 68.868 -0.089 0.000 0.874 161 T HN 0.524 nan 8.240 nan 0.000 0.466 162 H N 2.151 121.162 119.070 -0.099 0.000 2.294 162 H HA 0.059 4.615 4.556 -0.000 0.000 0.306 162 H C 2.917 178.211 175.328 -0.057 0.000 1.065 162 H CA 2.042 58.052 56.048 -0.063 0.000 1.343 162 H CB -1.109 28.614 29.762 -0.066 0.000 1.396 162 H HN 0.630 nan 8.280 nan 0.000 0.506 163 T N -0.524 114.054 114.554 0.041 0.000 3.072 163 T HA -0.004 4.346 4.350 -0.000 0.000 0.266 163 T C 1.135 175.833 174.700 -0.003 0.000 1.127 163 T CA 0.371 62.480 62.100 0.014 0.000 1.107 163 T CB -0.256 68.614 68.868 0.003 0.000 0.910 163 T HN 0.116 nan 8.240 nan 0.000 0.513 164 L N 0.631 121.841 121.223 -0.022 0.000 4.232 164 L HA -0.143 4.196 4.340 -0.000 0.000 0.415 164 L C 0.191 177.056 176.870 -0.008 0.000 1.168 164 L CA 0.941 55.772 54.840 -0.016 0.000 0.966 164 L CB -1.930 40.127 42.059 -0.003 0.000 2.052 164 L HN 0.794 nan 8.230 nan 0.000 0.887 165 E N 0.134 120.327 120.200 -0.011 0.000 2.179 165 E HA 0.383 4.733 4.350 -0.000 0.000 0.275 165 E C 0.165 176.776 176.600 0.018 0.000 0.945 165 E CA -0.979 55.424 56.400 0.005 0.000 0.792 165 E CB 0.933 30.638 29.700 0.008 0.000 1.125 165 E HN 0.213 nan 8.360 nan 0.000 0.397 166 I N 4.764 125.347 120.570 0.022 0.000 2.483 166 I HA -0.011 4.159 4.170 -0.000 0.000 0.291 166 I C 0.975 177.113 176.117 0.035 0.000 1.112 166 I CA 0.680 61.998 61.300 0.031 0.000 1.350 166 I CB 0.090 38.102 38.000 0.019 0.000 1.419 166 I HN 0.773 nan 8.210 nan 0.000 0.523 167 E N 3.844 124.077 120.200 0.054 0.000 2.216 167 E HA 0.051 4.401 4.350 -0.000 0.000 0.192 167 E C -0.293 176.315 176.600 0.014 0.000 0.973 167 E CA 0.581 57.007 56.400 0.043 0.000 0.851 167 E CB 0.531 30.280 29.700 0.082 0.000 0.804 167 E HN 0.632 nan 8.360 nan 0.000 0.477 168 D N 0.929 121.333 120.400 0.006 0.000 2.964 168 D HA 0.157 4.797 4.640 -0.000 0.000 0.234 168 D C -0.720 175.592 176.300 0.020 0.000 1.223 168 D CA -0.168 53.831 54.000 -0.002 0.000 0.889 168 D CB 2.293 43.067 40.800 -0.044 0.000 1.609 168 D HN -0.044 nan 8.370 nan 0.000 0.523 169 T N -0.984 113.593 114.554 0.037 0.000 2.841 169 T HA 0.709 5.059 4.350 -0.000 0.000 0.283 169 T C -0.835 173.927 174.700 0.104 0.000 1.000 169 T CA -0.836 61.296 62.100 0.054 0.000 0.977 169 T CB 1.358 70.239 68.868 0.020 0.000 0.979 169 T HN 0.320 nan 8.240 nan 0.000 0.446 170 F N 2.448 122.359 119.950 -0.065 0.000 2.573 170 F HA 0.605 5.132 4.527 -0.000 0.000 0.316 170 F C -0.887 174.862 175.800 -0.085 0.000 1.148 170 F CA -0.627 57.323 58.000 -0.083 0.000 0.940 170 F CB 2.006 40.940 39.000 -0.110 0.000 1.214 170 F HN 0.896 nan 8.300 nan 0.000 0.448 171 Q N 5.988 125.339 119.800 -0.748 0.000 2.347 171 Q HA 0.515 4.855 4.340 -0.000 0.000 0.271 171 Q C -2.055 173.438 176.000 -0.845 0.000 1.064 171 Q CA -0.656 54.796 55.803 -0.586 0.000 0.800 171 Q CB 2.333 30.841 28.738 -0.383 0.000 1.304 171 Q HN 0.850 nan 8.270 nan 0.000 0.438 172 Q N 2.513 121.998 119.800 -0.526 0.000 2.315 172 Q HA 0.322 4.661 4.340 -0.000 0.000 0.273 172 Q C -1.718 174.141 176.000 -0.235 0.000 1.053 172 Q CA -0.661 54.923 55.803 -0.365 0.000 0.817 172 Q CB 1.670 30.330 28.738 -0.129 0.000 1.326 172 Q HN 0.679 nan 8.270 nan 0.000 0.423 173 Y N 0.350 120.682 120.300 0.054 0.000 2.307 173 Y HA 0.422 4.972 4.550 -0.000 0.000 0.324 173 Y C 0.141 176.118 175.900 0.128 0.000 1.238 173 Y CA -0.471 57.686 58.100 0.095 0.000 1.280 173 Y CB 1.149 39.642 38.460 0.054 0.000 1.248 173 Y HN 0.234 nan 8.280 nan 0.000 0.508 174 V N 3.066 123.177 119.914 0.327 0.000 2.540 174 V HA 0.422 4.541 4.120 -0.000 0.000 0.302 174 V C -0.265 175.950 176.094 0.201 0.000 1.035 174 V CA -1.424 61.035 62.300 0.265 0.000 0.873 174 V CB 1.635 33.653 31.823 0.325 0.000 0.992 174 V HN 0.653 nan 8.190 nan 0.000 0.428 175 R N 6.264 126.861 120.500 0.163 0.000 2.242 175 R HA 0.322 4.662 4.340 -0.000 0.000 0.334 175 R C -2.304 174.059 176.300 0.105 0.000 1.071 175 R CA -1.362 54.807 56.100 0.116 0.000 0.922 175 R CB 0.914 31.270 30.300 0.094 0.000 1.023 175 R HN 0.510 nan 8.270 nan 0.000 0.458 176 P HA 0.056 nan 4.420 nan 0.000 0.272 176 P C -0.698 176.629 177.300 0.045 0.000 1.223 176 P CA 0.043 63.178 63.100 0.058 0.000 0.784 176 P CB 1.096 32.826 31.700 0.050 0.000 0.923 177 E N 0.238 120.456 120.200 0.028 0.000 2.453 177 E HA 0.063 4.413 4.350 -0.000 0.000 0.211 177 E C 1.500 178.100 176.600 -0.001 0.000 0.897 177 E CA -0.033 56.380 56.400 0.022 0.000 1.063 177 E CB 0.097 29.818 29.700 0.034 0.000 1.080 177 E HN 0.259 nan 8.360 nan 0.000 0.512 178 I N 1.426 121.981 120.570 -0.026 0.000 2.260 178 I HA -0.113 4.057 4.170 -0.000 0.000 0.237 178 I C 0.325 176.413 176.117 -0.048 0.000 1.075 178 I CA 1.191 62.459 61.300 -0.054 0.000 1.376 178 I CB 0.107 38.046 38.000 -0.102 0.000 1.107 178 I HN -0.107 nan 8.210 nan 0.000 0.420 179 N N -0.023 118.646 118.700 -0.051 0.000 3.091 179 N HA 0.094 4.834 4.740 -0.000 0.000 0.255 179 N C 0.879 176.417 175.510 0.047 0.000 1.204 179 N CA 0.156 53.209 53.050 0.005 0.000 0.990 179 N CB 0.540 39.044 38.487 0.028 0.000 1.260 179 N HN 0.281 nan 8.380 nan 0.000 0.502 180 T N -1.788 112.787 114.554 0.034 0.000 3.007 180 T HA -0.111 4.239 4.350 -0.000 0.000 0.270 180 T C 0.712 175.439 174.700 0.045 0.000 1.107 180 T CA 0.846 62.969 62.100 0.038 0.000 1.118 180 T CB 0.112 68.997 68.868 0.028 0.000 0.889 180 T HN 0.159 nan 8.240 nan 0.000 0.506 181 Q N 1.593 121.424 119.800 0.052 0.000 2.360 181 Q HA 0.457 4.797 4.340 -0.000 0.000 0.254 181 Q C -0.220 175.820 176.000 0.067 0.000 0.975 181 Q CA -0.304 55.528 55.803 0.049 0.000 0.912 181 Q CB 1.305 30.067 28.738 0.041 0.000 1.212 181 Q HN 0.546 nan 8.270 nan 0.000 0.452 182 L N 1.932 123.188 121.223 0.055 0.000 2.499 182 L HA 0.042 4.382 4.340 -0.000 0.000 0.273 182 L C 1.029 177.929 176.870 0.050 0.000 1.195 182 L CA -0.030 54.845 54.840 0.060 0.000 0.882 182 L CB 0.094 42.172 42.059 0.033 0.000 1.133 182 L HN 0.615 nan 8.230 nan 0.000 0.483 183 S N 0.881 116.616 115.700 0.058 0.000 2.593 183 S HA 0.046 4.516 4.470 -0.000 0.000 0.269 183 S C 0.695 175.326 174.600 0.051 0.000 1.334 183 S CA -0.763 57.467 58.200 0.050 0.000 1.015 183 S CB 1.180 64.405 63.200 0.042 0.000 0.912 183 S HN 0.594 nan 8.310 nan 0.000 0.541 184 D N 0.746 121.177 120.400 0.051 0.000 2.149 184 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 184 D C 1.322 177.649 176.300 0.046 0.000 0.990 184 D CA 1.209 55.231 54.000 0.038 0.000 0.839 184 D CB -0.467 40.355 40.800 0.038 0.000 0.948 184 D HN 0.647 nan 8.370 nan 0.000 0.460 185 F N 1.111 121.032 119.950 -0.050 0.000 2.069 185 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 185 F C 2.510 178.275 175.800 -0.058 0.000 1.113 185 F CA 1.403 59.368 58.000 -0.059 0.000 1.214 185 F CB -0.633 38.319 39.000 -0.079 0.000 0.978 185 F HN 0.064 nan 8.300 nan 0.000 0.474 186 C N 0.913 120.219 119.300 0.009 0.000 2.413 186 C HA -0.207 4.253 4.460 -0.000 0.000 0.278 186 C C 2.786 177.706 174.990 -0.118 0.000 1.224 186 C CA 1.639 60.619 59.018 -0.063 0.000 1.732 186 C CB -1.429 26.339 27.740 0.047 0.000 2.050 186 C HN 0.594 nan 8.230 nan 0.000 0.463 187 I N 0.768 121.297 120.570 -0.067 0.000 2.151 187 I HA -0.222 3.948 4.170 -0.000 0.000 0.243 187 I C 2.827 178.883 176.117 -0.102 0.000 1.080 187 I CA 2.203 63.463 61.300 -0.067 0.000 1.339 187 I CB -0.622 37.353 38.000 -0.042 0.000 1.039 187 I HN 0.458 nan 8.210 nan 0.000 0.409 188 S N 0.696 116.312 115.700 -0.140 0.000 2.368 188 S HA -0.182 4.288 4.470 -0.000 0.000 0.225 188 S C 1.999 176.462 174.600 -0.227 0.000 1.030 188 S CA 1.373 59.475 58.200 -0.163 0.000 0.999 188 S CB -0.339 62.765 63.200 -0.159 0.000 0.844 188 S HN 0.337 nan 8.310 nan 0.000 0.459 189 L N 1.604 122.594 121.223 -0.388 0.000 1.988 189 L HA -0.027 4.313 4.340 -0.000 0.000 0.207 189 L C 2.753 179.516 176.870 -0.179 0.000 1.071 189 L CA 2.699 57.280 54.840 -0.431 0.000 0.744 189 L CB -1.186 40.443 42.059 -0.717 0.000 0.893 189 L HN 0.595 nan 8.230 nan 0.000 0.433 190 T N -4.174 110.314 114.554 -0.111 0.000 2.978 190 T HA 0.270 4.620 4.350 -0.000 0.000 0.262 190 T C 1.605 176.325 174.700 0.033 0.000 1.063 190 T CA 0.708 62.821 62.100 0.021 0.000 1.140 190 T CB -0.105 68.784 68.868 0.035 0.000 0.886 190 T HN 0.674 nan 8.240 nan 0.000 0.470 191 G N 1.446 110.237 108.800 -0.015 0.000 2.232 191 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.226 191 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.226 191 G C 0.093 174.974 174.900 -0.030 0.000 0.996 191 G CA -0.115 44.978 45.100 -0.011 0.000 0.626 191 G HN 0.662 nan 8.290 nan 0.000 0.509 192 I N 2.694 123.244 120.570 -0.035 0.000 2.588 192 I HA 0.409 4.579 4.170 -0.000 0.000 0.283 192 I C 1.251 177.300 176.117 -0.114 0.000 1.119 192 I CA 0.644 61.877 61.300 -0.110 0.000 1.419 192 I CB 1.065 39.016 38.000 -0.081 0.000 1.394 192 I HN 0.327 nan 8.210 nan 0.000 0.562 193 T N 1.409 115.867 114.554 -0.159 0.000 2.925 193 T HA 0.232 4.582 4.350 -0.000 0.000 0.285 193 T C 0.480 175.121 174.700 -0.099 0.000 1.021 193 T CA -0.739 61.297 62.100 -0.106 0.000 1.042 193 T CB 2.053 70.864 68.868 -0.096 0.000 1.037 193 T HN 0.600 nan 8.240 nan 0.000 0.481 194 Q N 1.014 120.780 119.800 -0.057 0.000 2.077 194 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 194 Q C 1.727 177.700 176.000 -0.044 0.000 0.989 194 Q CA 2.683 58.464 55.803 -0.037 0.000 0.853 194 Q CB -0.854 27.874 28.738 -0.017 0.000 0.907 194 Q HN 0.945 nan 8.270 nan 0.000 0.418 195 D N -0.849 119.522 120.400 -0.048 0.000 2.133 195 D HA -0.229 4.411 4.640 -0.000 0.000 0.195 195 D C 1.784 178.046 176.300 -0.063 0.000 0.997 195 D CA 1.778 55.752 54.000 -0.044 0.000 0.840 195 D CB -0.070 40.706 40.800 -0.041 0.000 0.947 195 D HN 0.472 nan 8.370 nan 0.000 0.452 196 Q N -0.526 119.202 119.800 -0.120 0.000 2.084 196 Q HA -0.125 4.215 4.340 -0.000 0.000 0.202 196 Q C 2.509 178.430 176.000 -0.131 0.000 0.978 196 Q CA 1.884 57.573 55.803 -0.190 0.000 0.844 196 Q CB -0.098 28.378 28.738 -0.436 0.000 0.898 196 Q HN 0.483 nan 8.270 nan 0.000 0.426 197 V N -1.566 118.288 119.914 -0.100 0.000 2.591 197 V HA -0.147 3.973 4.120 -0.000 0.000 0.249 197 V C 1.412 177.518 176.094 0.021 0.000 1.053 197 V CA 1.580 63.876 62.300 -0.007 0.000 1.068 197 V CB -0.474 31.357 31.823 0.013 0.000 0.689 197 V HN 0.083 nan 8.190 nan 0.000 0.462 198 D N 1.216 121.618 120.400 0.003 0.000 2.149 198 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 198 D C 2.254 178.567 176.300 0.022 0.000 0.990 198 D CA 1.586 55.593 54.000 0.013 0.000 0.839 198 D CB -0.206 40.596 40.800 0.003 0.000 0.948 198 D HN 0.504 nan 8.370 nan 0.000 0.460 199 R N -0.006 120.505 120.500 0.019 0.000 2.334 199 R HA 0.354 4.693 4.340 -0.000 0.000 0.216 199 R C 0.498 176.829 176.300 0.052 0.000 0.905 199 R CA -0.239 55.878 56.100 0.028 0.000 1.064 199 R CB 0.716 31.027 30.300 0.017 0.000 1.046 199 R HN -0.010 nan 8.270 nan 0.000 0.508 200 A N 1.047 123.910 122.820 0.072 0.000 2.287 200 A HA 0.211 4.531 4.320 -0.000 0.000 0.273 200 A C -0.350 177.291 177.584 0.096 0.000 1.091 200 A CA -0.603 51.499 52.037 0.108 0.000 0.817 200 A CB 0.472 19.567 19.000 0.158 0.000 1.069 200 A HN 0.002 nan 8.150 nan 0.000 0.492 201 D N 0.438 120.898 120.400 0.101 0.000 2.371 201 D HA 0.367 5.007 4.640 -0.000 0.000 0.242 201 D C 0.908 177.278 176.300 0.117 0.000 1.218 201 D CA 0.680 54.735 54.000 0.091 0.000 0.945 201 D CB 0.446 41.292 40.800 0.076 0.000 1.137 201 D HN 0.662 nan 8.370 nan 0.000 0.464 202 T N -1.744 112.878 114.554 0.114 0.000 2.828 202 T HA 0.107 4.457 4.350 -0.000 0.000 0.290 202 T C 1.215 176.025 174.700 0.184 0.000 1.019 202 T CA -0.685 61.508 62.100 0.155 0.000 1.031 202 T CB 0.372 69.330 68.868 0.150 0.000 1.001 202 T HN 0.273 nan 8.240 nan 0.000 0.531 203 F N 2.553 122.565 119.950 0.104 0.000 2.095 203 F HA 0.070 4.597 4.527 -0.000 0.000 0.298 203 F C -1.033 174.835 175.800 0.112 0.000 1.104 203 F CA 0.945 59.014 58.000 0.115 0.000 1.232 203 F CB -1.501 37.542 39.000 0.073 0.000 0.987 203 F HN 0.452 nan 8.300 nan 0.000 0.475 204 P HA -0.190 nan 4.420 nan 0.000 0.216 204 P C 1.337 178.574 177.300 -0.105 0.000 1.150 204 P CA 1.998 65.050 63.100 -0.081 0.000 0.837 204 P CB -0.168 31.621 31.700 0.148 0.000 0.786 205 Q N -0.839 118.952 119.800 -0.015 0.000 2.119 205 Q HA -0.092 4.248 4.340 -0.000 0.000 0.201 205 Q C 2.069 178.025 176.000 -0.073 0.000 0.972 205 Q CA 1.208 57.002 55.803 -0.015 0.000 0.847 205 Q CB -0.662 28.096 28.738 0.033 0.000 0.903 205 Q HN 0.123 nan 8.270 nan 0.000 0.433 206 V N 0.822 120.677 119.914 -0.097 0.000 2.307 206 V HA -0.235 3.885 4.120 -0.000 0.000 0.245 206 V C 2.140 178.049 176.094 -0.308 0.000 1.045 206 V CA 1.339 63.568 62.300 -0.117 0.000 1.024 206 V CB -0.524 31.305 31.823 0.011 0.000 0.651 206 V HN 0.301 nan 8.190 nan 0.000 0.449 207 L N 0.301 121.252 121.223 -0.453 0.000 2.012 207 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 207 L C 2.456 179.142 176.870 -0.307 0.000 1.073 207 L CA 2.031 56.604 54.840 -0.445 0.000 0.748 207 L CB -0.811 40.929 42.059 -0.532 0.000 0.891 207 L HN 0.167 nan 8.230 nan 0.000 0.431 208 K N -0.014 120.249 120.400 -0.230 0.000 2.034 208 K HA -0.264 4.056 4.320 -0.000 0.000 0.214 208 K C 2.225 178.706 176.600 -0.199 0.000 1.051 208 K CA 2.080 58.269 56.287 -0.162 0.000 0.931 208 K CB -0.180 32.262 32.500 -0.096 0.000 0.715 208 K HN 0.406 nan 8.250 nan 0.000 0.446 209 K N 0.103 120.378 120.400 -0.207 0.000 2.097 209 K HA -0.099 4.221 4.320 -0.000 0.000 0.206 209 K C 2.110 178.441 176.600 -0.448 0.000 1.049 209 K CA 1.131 57.281 56.287 -0.228 0.000 0.933 209 K CB -0.043 32.403 32.500 -0.090 0.000 0.717 209 K HN -0.040 nan 8.250 nan 0.000 0.442 210 V N 1.876 121.446 119.914 -0.573 0.000 2.295 210 V HA -0.272 3.848 4.120 -0.000 0.000 0.246 210 V C 2.228 178.005 176.094 -0.529 0.000 1.049 210 V CA 1.431 63.280 62.300 -0.752 0.000 1.024 210 V CB -0.368 30.907 31.823 -0.913 0.000 0.648 210 V HN 0.271 nan 8.190 nan 0.000 0.447 211 I N 0.362 120.703 120.570 -0.382 0.000 2.127 211 I HA -0.246 3.924 4.170 -0.000 0.000 0.241 211 I C 2.363 178.294 176.117 -0.311 0.000 1.075 211 I CA 1.852 62.957 61.300 -0.326 0.000 1.334 211 I CB -1.473 36.401 38.000 -0.210 0.000 1.040 211 I HN 0.351 nan 8.210 nan 0.000 0.405 212 D N 0.805 121.044 120.400 -0.268 0.000 2.133 212 D HA -0.144 4.496 4.640 -0.000 0.000 0.195 212 D C 1.327 177.470 176.300 -0.263 0.000 0.997 212 D CA 0.644 54.510 54.000 -0.224 0.000 0.840 212 D CB -0.452 40.240 40.800 -0.180 0.000 0.947 212 D HN 0.143 nan 8.370 nan 0.000 0.452 216 L N 2.434 123.550 121.223 -0.178 0.000 2.131 216 L HA -0.024 4.316 4.340 -0.000 0.000 0.210 216 L C 1.764 178.555 176.870 -0.132 0.000 1.092 216 L CA 1.876 56.633 54.840 -0.138 0.000 0.759 216 L CB -0.037 41.938 42.059 -0.139 0.000 0.903 216 L HN 0.009 nan 8.230 nan 0.000 0.435 217 K N 0.150 120.436 120.400 -0.191 0.000 2.444 217 K HA 0.010 4.330 4.320 -0.000 0.000 0.193 217 K C 0.280 176.814 176.600 -0.111 0.000 1.024 217 K CA 0.257 56.421 56.287 -0.205 0.000 1.077 217 K CB 0.032 32.317 32.500 -0.359 0.000 0.833 217 K HN 0.317 nan 8.250 nan 0.000 0.517 218 E N 0.394 120.527 120.200 -0.112 0.000 2.637 218 E HA -0.227 4.123 4.350 -0.000 0.000 0.265 218 E C -0.902 175.668 176.600 -0.050 0.000 1.073 218 E CA 0.253 56.611 56.400 -0.069 0.000 0.778 218 E CB -2.017 27.662 29.700 -0.035 0.000 1.362 218 E HN 0.299 nan 8.360 nan 0.000 0.413 219 L N 0.333 121.426 121.223 -0.217 0.000 2.513 219 L HA 0.142 4.482 4.340 -0.000 0.000 0.272 219 L C 1.784 178.511 176.870 -0.239 0.000 1.187 219 L CA 1.241 55.849 54.840 -0.386 0.000 0.895 219 L CB 0.365 41.801 42.059 -1.038 0.000 1.147 219 L HN 0.487 nan 8.230 nan 0.000 0.483 220 G N 1.733 110.610 108.800 0.127 0.000 2.358 220 G HA2 -0.375 3.584 3.960 -0.000 0.000 0.224 220 G HA3 -0.375 3.584 3.960 -0.000 0.000 0.224 220 G C 0.894 175.857 174.900 0.106 0.000 1.073 220 G CA 0.664 45.921 45.100 0.263 0.000 0.635 220 G HN 0.664 nan 8.290 nan 0.000 0.509 221 T N -1.231 113.331 114.554 0.012 0.000 2.818 221 T HA 0.235 4.585 4.350 -0.000 0.000 0.246 221 T C 2.031 176.687 174.700 -0.074 0.000 1.036 221 T CA 1.909 63.991 62.100 -0.029 0.000 1.160 221 T CB -0.083 68.749 68.868 -0.060 0.000 0.869 221 T HN 0.504 nan 8.240 nan 0.000 0.419 222 K N -0.255 120.039 120.400 -0.176 0.000 2.128 222 K HA 0.114 4.434 4.320 -0.000 0.000 0.202 222 K C -0.463 175.879 176.600 -0.430 0.000 1.050 222 K CA 0.192 56.245 56.287 -0.389 0.000 0.966 222 K CB 0.223 32.337 32.500 -0.643 0.000 0.759 222 K HN 0.422 nan 8.250 nan 0.000 0.454 223 Y N 1.550 121.913 120.300 0.105 0.000 2.352 223 Y HA 0.309 4.859 4.550 -0.000 0.000 0.339 223 Y C -0.391 175.650 175.900 0.236 0.000 0.992 223 Y CA -1.191 57.024 58.100 0.192 0.000 1.100 223 Y CB 1.480 40.123 38.460 0.305 0.000 1.192 223 Y HN -0.164 nan 8.280 nan 0.000 0.458 224 K N 3.725 124.352 120.400 0.379 0.000 2.368 224 K HA 0.302 4.621 4.320 -0.000 0.000 0.282 224 K C -1.235 175.610 176.600 0.409 0.000 1.035 224 K CA -0.007 56.477 56.287 0.327 0.000 0.973 224 K CB 0.284 32.917 32.500 0.222 0.000 0.957 224 K HN 0.697 nan 8.250 nan 0.000 0.474 225 Y N -0.524 119.862 120.300 0.145 0.000 2.689 225 Y HA 0.664 5.214 4.550 -0.000 0.000 0.333 225 Y C -1.132 174.636 175.900 -0.221 0.000 1.190 225 Y CA -1.135 56.977 58.100 0.021 0.000 1.063 225 Y CB 1.535 40.033 38.460 0.064 0.000 1.294 225 Y HN 0.473 nan 8.280 nan 0.000 0.466 226 S N 1.046 116.470 115.700 -0.460 0.000 2.550 226 S HA 0.604 5.074 4.470 -0.000 0.000 0.270 226 S C -1.829 172.669 174.600 -0.170 0.000 1.145 226 S CA -0.875 56.946 58.200 -0.633 0.000 0.852 226 S CB 1.138 63.595 63.200 -1.239 0.000 1.119 226 S HN 0.806 nan 8.310 nan 0.000 0.465 227 L N 3.352 124.548 121.223 -0.044 0.000 2.350 227 L HA 0.590 4.930 4.340 -0.000 0.000 0.275 227 L C -0.450 176.494 176.870 0.124 0.000 1.099 227 L CA -0.561 54.356 54.840 0.127 0.000 0.808 227 L CB 1.268 43.469 42.059 0.236 0.000 1.149 227 L HN 0.612 nan 8.230 nan 0.000 0.442 228 L N 2.145 123.436 121.223 0.112 0.000 2.381 228 L HA 0.622 4.962 4.340 -0.000 0.000 0.268 228 L C -0.634 176.289 176.870 0.088 0.000 0.997 228 L CA 0.077 54.992 54.840 0.125 0.000 0.818 228 L CB 2.409 44.519 42.059 0.086 0.000 1.310 228 L HN 0.513 nan 8.230 nan 0.000 0.416 229 T N 1.380 116.006 114.554 0.121 0.000 2.900 229 T HA 0.230 4.580 4.350 -0.000 0.000 0.303 229 T C -1.704 173.041 174.700 0.075 0.000 1.142 229 T CA -0.423 61.699 62.100 0.036 0.000 1.007 229 T CB 1.639 70.447 68.868 -0.099 0.000 1.156 229 T HN 0.614 nan 8.240 nan 0.000 0.490 230 D N 1.622 122.042 120.400 0.032 0.000 2.468 230 D HA 0.542 5.182 4.640 -0.000 0.000 0.218 230 D C 0.817 177.141 176.300 0.040 0.000 1.155 230 D CA 1.294 55.313 54.000 0.032 0.000 0.924 230 D CB -0.523 40.278 40.800 0.001 0.000 1.029 230 D HN 0.968 nan 8.370 nan 0.000 0.515 231 G N 2.345 111.187 108.800 0.071 0.000 2.482 231 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.214 231 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.214 231 G C 0.445 175.457 174.900 0.186 0.000 1.271 231 G CA 0.124 45.262 45.100 0.063 0.000 0.944 231 G HN 0.859 nan 8.290 nan 0.000 0.568 232 S N -2.322 113.494 115.700 0.195 0.000 2.728 232 S HA 0.214 4.684 4.470 -0.000 0.000 0.257 232 S C 1.297 176.079 174.600 0.303 0.000 1.060 232 S CA 0.857 59.265 58.200 0.348 0.000 1.126 232 S CB 0.167 63.631 63.200 0.440 0.000 1.099 232 S HN 0.668 nan 8.310 nan 0.000 0.617 233 W N 3.690 124.974 121.300 -0.027 0.000 2.355 233 W HA 0.177 4.837 4.660 -0.000 0.000 0.309 233 W C 0.805 177.243 176.519 -0.134 0.000 1.206 233 W CA 0.001 57.248 57.345 -0.164 0.000 1.284 233 W CB -1.111 28.237 29.460 -0.188 0.000 1.145 233 W HN 0.234 nan 8.180 nan 0.000 0.502 237 K N 0.057 120.312 120.400 -0.242 0.000 2.313 237 K HA 0.406 4.726 4.320 -0.000 0.000 0.215 237 K C 1.123 177.498 176.600 -0.375 0.000 1.109 237 K CA 0.474 56.485 56.287 -0.460 0.000 0.895 237 K CB -0.147 31.790 32.500 -0.939 0.000 1.234 237 K HN 0.150 nan 8.250 nan 0.000 0.463 238 F N 1.889 121.740 119.950 -0.166 0.000 2.060 238 F HA -0.084 4.443 4.527 -0.000 0.000 0.295 238 F C 2.282 177.867 175.800 -0.360 0.000 1.120 238 F CA 0.775 58.626 58.000 -0.248 0.000 1.205 238 F CB -0.906 37.965 39.000 -0.215 0.000 0.986 238 F HN 0.063 nan 8.300 nan 0.000 0.470 239 L N 0.712 121.861 121.223 -0.124 0.000 2.046 239 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 239 L C 2.270 179.118 176.870 -0.037 0.000 1.077 239 L CA 1.688 56.399 54.840 -0.214 0.000 0.747 239 L CB -1.151 40.892 42.059 -0.028 0.000 0.896 239 L HN 0.133 nan 8.230 nan 0.000 0.432 240 N N 0.461 119.237 118.700 0.127 0.000 2.021 240 N HA -0.276 4.464 4.740 -0.000 0.000 0.198 240 N C 1.884 177.383 175.510 -0.019 0.000 1.041 240 N CA 2.667 55.780 53.050 0.105 0.000 0.862 240 N CB -0.418 38.049 38.487 -0.034 0.000 1.048 240 N HN 0.520 nan 8.380 nan 0.000 0.427 241 I N 0.380 120.897 120.570 -0.089 0.000 2.226 241 I HA -0.254 3.916 4.170 -0.000 0.000 0.245 241 I C 2.513 178.542 176.117 -0.147 0.000 1.100 241 I CA 1.019 62.257 61.300 -0.104 0.000 1.374 241 I CB -0.307 37.639 38.000 -0.091 0.000 1.057 241 I HN 0.247 nan 8.210 nan 0.000 0.413 242 Q N 0.498 120.147 119.800 -0.252 0.000 2.096 242 Q HA -0.211 4.129 4.340 -0.000 0.000 0.204 242 Q C 2.315 178.108 176.000 -0.345 0.000 0.982 242 Q CA 2.112 57.646 55.803 -0.448 0.000 0.850 242 Q CB -0.584 27.606 28.738 -0.914 0.000 0.901 242 Q HN 0.536 nan 8.270 nan 0.000 0.422 243 C N 0.346 119.524 119.300 -0.203 0.000 2.422 243 C HA -0.120 4.340 4.460 -0.000 0.000 0.279 243 C C 2.491 177.483 174.990 0.002 0.000 1.305 243 C CA 0.899 59.895 59.018 -0.037 0.000 1.757 243 C CB -0.875 26.904 27.740 0.064 0.000 1.962 243 C HN 0.599 nan 8.230 nan 0.000 0.499 244 Q N 0.309 120.100 119.800 -0.016 0.000 2.046 244 Q HA -0.103 4.237 4.340 -0.000 0.000 0.200 244 Q C 2.230 178.226 176.000 -0.007 0.000 0.975 244 Q CA 1.213 57.014 55.803 -0.003 0.000 0.836 244 Q CB -0.255 28.470 28.738 -0.022 0.000 0.896 244 Q HN 0.654 nan 8.270 nan 0.000 0.428 245 L N 0.170 121.365 121.223 -0.047 0.000 2.046 245 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 245 L C 2.084 178.965 176.870 0.019 0.000 1.077 245 L CA 0.912 55.729 54.840 -0.038 0.000 0.747 245 L CB -0.207 41.800 42.059 -0.086 0.000 0.896 245 L HN 0.090 nan 8.230 nan 0.000 0.432 246 S N -0.875 114.849 115.700 0.040 0.000 2.593 246 S HA 0.085 4.555 4.470 -0.000 0.000 0.217 246 S C 0.487 175.210 174.600 0.206 0.000 0.966 246 S CA -0.213 58.078 58.200 0.151 0.000 0.914 246 S CB 0.052 63.391 63.200 0.231 0.000 0.776 246 S HN 0.309 nan 8.310 nan 0.000 0.523 247 R N 0.311 120.895 120.500 0.140 0.000 3.525 247 R HA -0.143 4.197 4.340 -0.000 0.000 0.276 247 R C -1.023 175.369 176.300 0.154 0.000 1.116 247 R CA 0.367 56.566 56.100 0.166 0.000 0.745 247 R CB -2.281 28.151 30.300 0.220 0.000 1.185 247 R HN 0.346 nan 8.270 nan 0.000 0.454 248 L N 0.487 121.740 121.223 0.050 0.000 2.322 248 L HA 0.364 4.704 4.340 -0.000 0.000 0.279 248 L C 0.736 177.622 176.870 0.026 0.000 1.036 248 L CA -0.890 53.920 54.840 -0.051 0.000 0.807 248 L CB 1.315 43.323 42.059 -0.085 0.000 1.226 248 L HN 0.012 nan 8.230 nan 0.000 0.433 249 K N 1.226 121.643 120.400 0.028 0.000 2.485 249 K HA -0.035 4.285 4.320 -0.000 0.000 0.277 249 K C -0.649 175.995 176.600 0.073 0.000 0.990 249 K CA 0.155 56.479 56.287 0.063 0.000 0.994 249 K CB 0.263 32.789 32.500 0.043 0.000 0.906 249 K HN 0.308 nan 8.250 nan 0.000 0.488 250 Y N 5.269 125.567 120.300 -0.003 0.000 2.544 250 Y HA 0.034 4.584 4.550 -0.000 0.000 0.330 250 Y C -1.874 174.006 175.900 -0.032 0.000 1.136 250 Y CA -1.858 56.232 58.100 -0.015 0.000 1.417 250 Y CB 0.399 38.849 38.460 -0.016 0.000 1.229 250 Y HN 0.451 nan 8.280 nan 0.000 0.532 251 P HA 0.049 nan 4.420 nan 0.000 0.266 251 P C -2.403 174.793 177.300 -0.174 0.000 1.215 251 P CA -1.218 61.729 63.100 -0.255 0.000 0.763 251 P CB 1.145 32.601 31.700 -0.408 0.000 0.806 252 P HA -0.208 nan 4.420 nan 0.000 0.216 252 P C 1.397 178.761 177.300 0.106 0.000 1.153 252 P CA 1.364 64.531 63.100 0.111 0.000 0.858 252 P CB -0.572 31.198 31.700 0.117 0.000 0.789 253 F N -0.452 119.561 119.950 0.104 0.000 2.307 253 F HA -0.013 4.514 4.527 -0.000 0.000 0.301 253 F C 1.518 177.408 175.800 0.151 0.000 1.076 253 F CA 0.999 59.069 58.000 0.117 0.000 1.383 253 F CB -1.328 37.761 39.000 0.148 0.000 1.055 253 F HN -0.148 nan 8.300 nan 0.000 0.526 254 A N 0.001 122.489 122.820 -0.554 0.000 2.545 254 A HA 0.273 4.593 4.320 -0.000 0.000 0.277 254 A C 1.702 179.480 177.584 0.323 0.000 1.301 254 A CA -0.401 51.475 52.037 -0.268 0.000 0.935 254 A CB -0.600 17.981 19.000 -0.698 0.000 1.093 254 A HN 0.416 nan 8.150 nan 0.000 0.519 255 K N 0.052 120.666 120.400 0.357 0.000 2.400 255 K HA 0.110 4.430 4.320 -0.000 0.000 0.194 255 K C -0.081 176.745 176.600 0.377 0.000 1.033 255 K CA 0.731 57.259 56.287 0.402 0.000 1.021 255 K CB 0.210 32.845 32.500 0.225 0.000 0.808 255 K HN 0.296 nan 8.250 nan 0.000 0.505 256 K N -0.015 120.603 120.400 0.363 0.000 2.464 256 K HA 0.334 4.654 4.320 -0.000 0.000 0.253 256 K C -1.577 175.218 176.600 0.326 0.000 0.933 256 K CA -0.875 55.484 56.287 0.121 0.000 0.801 256 K CB 1.974 34.476 32.500 0.003 0.000 1.271 256 K HN -0.023 nan 8.250 nan 0.000 0.430 257 W N 1.137 122.448 121.300 0.018 0.000 3.059 257 W HA 0.501 5.161 4.660 -0.000 0.000 0.329 257 W C -1.741 174.785 176.519 0.011 0.000 1.246 257 W CA -1.014 56.335 57.345 0.006 0.000 1.190 257 W CB 0.042 29.526 29.460 0.039 0.000 1.423 257 W HN 0.287 nan 8.180 nan 0.000 0.571 258 I N 3.535 124.226 120.570 0.201 0.000 2.337 258 I HA 0.092 4.262 4.170 -0.000 0.000 0.291 258 I C 0.339 176.643 176.117 0.313 0.000 1.046 258 I CA -0.395 60.992 61.300 0.145 0.000 1.324 258 I CB 0.385 38.453 38.000 0.114 0.000 1.409 258 I HN 0.396 nan 8.210 nan 0.000 0.494 259 N N 6.803 125.654 118.700 0.251 0.000 2.439 259 N HA 0.063 4.803 4.740 -0.000 0.000 0.243 259 N C 0.700 176.318 175.510 0.181 0.000 1.088 259 N CA -0.014 53.209 53.050 0.289 0.000 0.940 259 N CB 0.741 39.392 38.487 0.272 0.000 1.180 259 N HN 0.640 nan 8.380 nan 0.000 0.505 260 I N 4.110 124.780 120.570 0.166 0.000 2.335 260 I HA -0.222 3.948 4.170 -0.000 0.000 0.251 260 I C 2.085 178.302 176.117 0.167 0.000 1.129 260 I CA 1.312 62.703 61.300 0.151 0.000 1.402 260 I CB 0.138 38.211 38.000 0.123 0.000 1.069 260 I HN 0.526 nan 8.210 nan 0.000 0.424 261 R N -0.030 120.544 120.500 0.124 0.000 2.075 261 R HA -0.171 4.169 4.340 -0.000 0.000 0.232 261 R C 2.365 178.756 176.300 0.152 0.000 1.126 261 R CA 1.434 57.594 56.100 0.100 0.000 0.963 261 R CB -0.354 29.966 30.300 0.034 0.000 0.858 261 R HN 0.321 nan 8.270 nan 0.000 0.435 262 K N 0.438 120.918 120.400 0.134 0.000 2.057 262 K HA -0.086 4.234 4.320 -0.000 0.000 0.206 262 K C 2.021 178.709 176.600 0.146 0.000 1.050 262 K CA 1.612 57.973 56.287 0.122 0.000 0.935 262 K CB 0.105 32.659 32.500 0.089 0.000 0.715 262 K HN 0.016 nan 8.250 nan 0.000 0.439 263 S N 0.109 115.902 115.700 0.155 0.000 2.356 263 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 263 S C 1.636 176.365 174.600 0.214 0.000 1.032 263 S CA 1.366 59.654 58.200 0.147 0.000 1.005 263 S CB -0.534 62.737 63.200 0.119 0.000 0.867 263 S HN 0.420 nan 8.310 nan 0.000 0.449 264 Y N 2.261 122.661 120.300 0.167 0.000 2.097 264 Y HA -0.144 4.406 4.550 -0.000 0.000 0.282 264 Y C 2.571 178.639 175.900 0.281 0.000 1.152 264 Y CA 1.513 59.795 58.100 0.304 0.000 1.136 264 Y CB -0.962 37.656 38.460 0.264 0.000 0.975 264 Y HN 0.273 nan 8.280 nan 0.000 0.498 265 G N -0.498 108.576 108.800 0.457 0.000 2.469 265 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.220 265 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.220 265 G C 1.333 176.337 174.900 0.174 0.000 1.136 265 G CA 1.448 46.726 45.100 0.296 0.000 0.759 265 G HN 0.498 nan 8.290 nan 0.000 0.562 266 N N -1.021 117.766 118.700 0.145 0.000 2.220 266 N HA 0.049 4.789 4.740 -0.000 0.000 0.182 266 N C 1.741 177.278 175.510 0.046 0.000 1.023 266 N CA 0.591 53.692 53.050 0.085 0.000 0.856 266 N CB -0.179 38.356 38.487 0.080 0.000 0.997 266 N HN 0.272 nan 8.380 nan 0.000 0.429 267 F N 0.162 120.018 119.950 -0.157 0.000 2.113 267 F HA -0.077 4.450 4.527 -0.000 0.000 0.297 267 F C 1.048 176.606 175.800 -0.403 0.000 1.103 267 F CA 1.345 59.138 58.000 -0.345 0.000 1.248 267 F CB -0.131 38.535 39.000 -0.557 0.000 0.999 267 F HN 0.079 nan 8.300 nan 0.000 0.475 268 Y N 0.226 120.427 120.300 -0.164 0.000 2.482 268 Y HA 0.223 4.773 4.550 -0.000 0.000 0.270 268 Y C 0.485 176.289 175.900 -0.160 0.000 1.152 268 Y CA -0.326 57.604 58.100 -0.283 0.000 1.292 268 Y CB -0.302 37.913 38.460 -0.409 0.000 1.070 268 Y HN -0.186 nan 8.280 nan 0.000 0.528 269 K N 0.661 121.076 120.400 0.025 0.000 3.619 269 K HA -0.113 4.207 4.320 -0.000 0.000 0.275 269 K C -0.825 175.818 176.600 0.072 0.000 0.993 269 K CA 0.739 57.043 56.287 0.029 0.000 0.787 269 K CB -1.966 30.518 32.500 -0.026 0.000 1.431 269 K HN 0.255 nan 8.250 nan 0.000 0.451 270 V N -2.011 117.980 119.914 0.129 0.000 2.914 270 V HA 0.759 4.879 4.120 -0.000 0.000 0.314 270 V C -2.101 174.066 176.094 0.120 0.000 1.084 270 V CA -2.165 60.217 62.300 0.136 0.000 0.963 270 V CB 2.074 34.023 31.823 0.210 0.000 1.025 270 V HN 0.113 nan 8.190 nan 0.000 0.432 271 P HA 0.304 nan 4.420 nan 0.000 0.271 271 P C 0.348 177.688 177.300 0.067 0.000 1.216 271 P CA -0.210 62.929 63.100 0.065 0.000 0.776 271 P CB 0.873 32.600 31.700 0.045 0.000 0.881 272 R N 1.146 121.679 120.500 0.055 0.000 2.303 272 R HA -0.121 4.219 4.340 -0.000 0.000 0.225 272 R C 2.242 178.548 176.300 0.010 0.000 1.114 272 R CA 1.465 57.589 56.100 0.040 0.000 1.007 272 R CB -0.408 29.910 30.300 0.031 0.000 0.861 272 R HN 0.620 nan 8.270 nan 0.000 0.471 273 S N 0.589 116.297 115.700 0.013 0.000 2.402 273 S HA -0.203 4.267 4.470 -0.000 0.000 0.233 273 S C 1.373 175.970 174.600 -0.005 0.000 1.030 273 S CA 1.225 59.425 58.200 0.001 0.000 1.003 273 S CB 0.089 63.296 63.200 0.011 0.000 0.813 273 S HN 0.412 nan 8.310 nan 0.000 0.477 274 Q N 0.619 120.424 119.800 0.009 0.000 2.201 274 Q HA 0.177 4.517 4.340 -0.000 0.000 0.236 274 Q C 0.545 176.508 176.000 -0.061 0.000 0.857 274 Q CA 0.389 56.191 55.803 -0.002 0.000 1.025 274 Q CB 0.624 29.387 28.738 0.042 0.000 1.124 274 Q HN 0.800 nan 8.270 nan 0.000 0.473 275 T N -3.737 110.762 114.554 -0.092 0.000 3.129 275 T HA 0.235 4.585 4.350 -0.000 0.000 0.267 275 T C 0.381 174.965 174.700 -0.192 0.000 1.018 275 T CA -0.487 61.484 62.100 -0.214 0.000 0.903 275 T CB 0.224 69.040 68.868 -0.086 0.000 1.067 275 T HN -0.040 nan 8.240 nan 0.000 0.549 276 K N 1.127 121.450 120.400 -0.129 0.000 2.485 276 K HA 0.165 4.484 4.320 -0.000 0.000 0.277 276 K C 1.102 177.632 176.600 -0.116 0.000 0.990 276 K CA -0.463 55.766 56.287 -0.097 0.000 0.994 276 K CB 0.732 33.200 32.500 -0.054 0.000 0.906 276 K HN -0.016 nan 8.250 nan 0.000 0.488 277 L N 3.928 125.100 121.223 -0.085 0.000 2.043 277 L HA -0.274 4.066 4.340 -0.000 0.000 0.212 277 L C 2.339 179.192 176.870 -0.028 0.000 1.075 277 L CA 2.536 57.327 54.840 -0.083 0.000 0.752 277 L CB -1.091 40.933 42.059 -0.059 0.000 0.891 277 L HN 0.981 nan 8.230 nan 0.000 0.432 278 T N -2.328 112.263 114.554 0.062 0.000 2.746 278 T HA -0.098 4.252 4.350 -0.000 0.000 0.267 278 T C 1.341 176.067 174.700 0.043 0.000 1.039 278 T CA 1.027 63.210 62.100 0.139 0.000 1.142 278 T CB -0.814 68.114 68.868 0.100 0.000 0.866 278 T HN 0.294 nan 8.240 nan 0.000 0.444 282 E N 1.627 121.844 120.200 0.029 0.000 2.051 282 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 282 E C 1.329 177.940 176.600 0.020 0.000 0.991 282 E CA 1.257 57.673 56.400 0.028 0.000 0.799 282 E CB 0.092 29.808 29.700 0.027 0.000 0.748 282 E HN 0.245 nan 8.360 nan 0.000 0.449 283 K N 0.418 120.833 120.400 0.026 0.000 2.360 283 K HA -0.077 4.243 4.320 -0.000 0.000 0.201 283 K C 1.726 178.311 176.600 -0.024 0.000 1.046 283 K CA 0.777 57.075 56.287 0.018 0.000 0.945 283 K CB 0.031 32.568 32.500 0.062 0.000 0.750 283 K HN 0.251 nan 8.250 nan 0.000 0.464 284 L N 0.048 121.261 121.223 -0.016 0.000 2.667 284 L HA 0.159 4.499 4.340 -0.000 0.000 0.232 284 L C 0.767 177.631 176.870 -0.011 0.000 1.138 284 L CA -0.153 54.658 54.840 -0.047 0.000 0.921 284 L CB -0.203 41.828 42.059 -0.046 0.000 1.180 284 L HN 0.208 nan 8.230 nan 0.000 0.487 288 Y N 2.668 122.962 120.300 -0.009 0.000 2.454 288 Y HA 0.328 4.878 4.550 -0.000 0.000 0.345 288 Y C -0.414 175.479 175.900 -0.013 0.000 0.970 288 Y CA -0.523 57.568 58.100 -0.015 0.000 1.204 288 Y CB 0.424 38.870 38.460 -0.023 0.000 1.122 288 Y HN 0.171 nan 8.280 nan 0.000 0.514 289 D N 3.905 124.391 120.400 0.143 0.000 2.185 289 D HA 0.721 5.360 4.640 -0.000 0.000 0.247 289 D C 0.348 176.760 176.300 0.188 0.000 1.027 289 D CA -0.006 54.096 54.000 0.169 0.000 0.861 289 D CB 1.795 42.633 40.800 0.063 0.000 1.202 289 D HN 0.878 nan 8.370 nan 0.000 0.453 290 G N 0.291 109.210 108.800 0.198 0.000 2.610 290 G HA2 -0.109 3.850 3.960 -0.000 0.000 0.304 290 G HA3 -0.109 3.850 3.960 -0.000 0.000 0.304 290 G C -0.994 174.033 174.900 0.212 0.000 1.309 290 G CA -0.930 44.272 45.100 0.169 0.000 0.906 290 G HN 0.728 nan 8.290 nan 0.000 0.521 291 R N 0.670 121.259 120.500 0.149 0.000 2.312 291 R HA 0.554 4.894 4.340 -0.000 0.000 0.311 291 R C -2.305 174.067 176.300 0.121 0.000 1.004 291 R CA -1.740 54.417 56.100 0.095 0.000 0.902 291 R CB 1.079 31.419 30.300 0.067 0.000 1.073 291 R HN 0.331 nan 8.270 nan 0.000 0.457 292 P HA -0.007 nan 4.420 nan 0.000 0.269 292 P C -0.931 176.354 177.300 -0.026 0.000 1.209 292 P CA 0.379 63.445 63.100 -0.056 0.000 0.776 292 P CB 0.350 31.956 31.700 -0.157 0.000 0.876 293 H N -2.824 116.290 119.070 0.074 0.000 2.921 293 H HA -0.195 4.360 4.556 -0.000 0.000 0.281 293 H C 0.193 175.553 175.328 0.052 0.000 1.165 293 H CA 0.402 56.480 56.048 0.049 0.000 1.151 293 H CB -1.866 27.906 29.762 0.016 0.000 1.311 293 H HN 0.509 nan 8.280 nan 0.000 0.361 294 C N 0.972 120.341 119.300 0.116 0.000 2.255 294 C HA 0.617 5.077 4.460 -0.000 0.000 0.326 294 C C 2.203 177.238 174.990 0.074 0.000 1.258 294 C CA 0.201 59.284 59.018 0.108 0.000 1.676 294 C CB 0.118 27.916 27.740 0.098 0.000 2.314 294 C HN 0.564 nan 8.230 nan 0.000 0.509 295 G N 4.296 113.142 108.800 0.077 0.000 2.476 295 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 295 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 295 G C 1.189 176.096 174.900 0.013 0.000 1.164 295 G CA 1.391 46.516 45.100 0.041 0.000 0.768 295 G HN 0.822 nan 8.290 nan 0.000 0.560 296 L N 0.874 122.102 121.223 0.008 0.000 2.017 296 L HA -0.010 4.330 4.340 -0.000 0.000 0.208 296 L C 2.186 179.053 176.870 -0.005 0.000 1.073 296 L CA 2.377 57.213 54.840 -0.006 0.000 0.745 296 L CB -0.638 41.404 42.059 -0.028 0.000 0.894 296 L HN 0.102 nan 8.230 nan 0.000 0.432 297 D N -0.266 120.139 120.400 0.008 0.000 2.117 297 D HA -0.177 4.463 4.640 -0.000 0.000 0.197 297 D C 1.835 178.113 176.300 -0.036 0.000 0.987 297 D CA 1.436 55.438 54.000 0.004 0.000 0.829 297 D CB -0.223 40.606 40.800 0.049 0.000 0.961 297 D HN 0.405 nan 8.370 nan 0.000 0.460 298 D N -0.162 120.222 120.400 -0.026 0.000 2.097 298 D HA -0.059 4.581 4.640 -0.000 0.000 0.197 298 D C 2.143 178.401 176.300 -0.069 0.000 0.984 298 D CA 0.784 54.746 54.000 -0.062 0.000 0.826 298 D CB -0.364 40.415 40.800 -0.035 0.000 0.973 298 D HN -0.014 nan 8.370 nan 0.000 0.460 299 S N 0.284 115.958 115.700 -0.043 0.000 2.374 299 S HA -0.161 4.308 4.470 -0.000 0.000 0.227 299 S C 1.802 176.380 174.600 -0.036 0.000 1.037 299 S CA 1.042 59.220 58.200 -0.037 0.000 1.024 299 S CB -0.038 63.149 63.200 -0.022 0.000 0.861 299 S HN 0.270 nan 8.310 nan 0.000 0.456 300 K N 1.006 121.382 120.400 -0.040 0.000 2.057 300 K HA -0.023 4.297 4.320 -0.000 0.000 0.207 300 K C 1.959 178.517 176.600 -0.070 0.000 1.049 300 K CA 1.064 57.326 56.287 -0.041 0.000 0.931 300 K CB -0.228 32.251 32.500 -0.035 0.000 0.714 300 K HN 0.248 nan 8.250 nan 0.000 0.440 301 N N 1.177 119.802 118.700 -0.125 0.000 2.069 301 N HA -0.152 4.588 4.740 -0.000 0.000 0.191 301 N C 1.813 177.251 175.510 -0.120 0.000 1.031 301 N CA 1.096 54.034 53.050 -0.187 0.000 0.852 301 N CB -0.203 38.061 38.487 -0.371 0.000 1.018 301 N HN 0.093 nan 8.380 nan 0.000 0.423 302 I N 1.590 122.106 120.570 -0.090 0.000 2.151 302 I HA -0.220 3.949 4.170 -0.000 0.000 0.243 302 I C 2.408 178.520 176.117 -0.008 0.000 1.080 302 I CA 0.865 62.141 61.300 -0.041 0.000 1.339 302 I CB -1.619 36.366 38.000 -0.026 0.000 1.039 302 I HN 0.023 nan 8.210 nan 0.000 0.409 303 A N 0.745 123.559 122.820 -0.011 0.000 1.940 303 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 303 A C 2.481 180.071 177.584 0.010 0.000 1.176 303 A CA 1.499 53.541 52.037 0.009 0.000 0.631 303 A CB -0.600 18.404 19.000 0.008 0.000 0.814 303 A HN 0.358 nan 8.150 nan 0.000 0.446 304 R N -0.617 119.877 120.500 -0.009 0.000 2.092 304 R HA -0.010 4.330 4.340 -0.000 0.000 0.231 304 R C 1.910 178.221 176.300 0.018 0.000 1.119 304 R CA 1.502 57.599 56.100 -0.004 0.000 0.970 304 R CB -0.424 29.859 30.300 -0.028 0.000 0.864 304 R HN 0.603 nan 8.270 nan 0.000 0.440 305 I N 0.355 120.940 120.570 0.026 0.000 2.252 305 I HA -0.204 3.966 4.170 -0.000 0.000 0.245 305 I C 2.568 178.743 176.117 0.097 0.000 1.102 305 I CA 1.023 62.370 61.300 0.079 0.000 1.385 305 I CB -0.418 37.643 38.000 0.101 0.000 1.064 305 I HN 0.160 nan 8.210 nan 0.000 0.414 306 A N 0.675 123.539 122.820 0.073 0.000 1.940 306 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 306 A C 2.458 180.069 177.584 0.045 0.000 1.176 306 A CA 1.845 53.922 52.037 0.067 0.000 0.631 306 A CB -0.955 18.084 19.000 0.065 0.000 0.814 306 A HN 0.246 nan 8.150 nan 0.000 0.446 307 V N 0.289 120.226 119.914 0.037 0.000 2.295 307 V HA -0.141 3.979 4.120 -0.000 0.000 0.246 307 V C 1.837 177.946 176.094 0.025 0.000 1.049 307 V CA 1.803 64.118 62.300 0.024 0.000 1.024 307 V CB -0.918 30.917 31.823 0.019 0.000 0.648 307 V HN 0.705 nan 8.190 nan 0.000 0.447 311 Q N 0.868 120.638 119.800 -0.050 0.000 2.197 311 Q HA -0.213 4.127 4.340 -0.000 0.000 0.207 311 Q C 0.559 176.559 176.000 -0.000 0.000 0.984 311 Q CA 1.851 57.643 55.803 -0.018 0.000 0.869 311 Q CB 0.011 28.756 28.738 0.011 0.000 0.906 311 Q HN 0.401 nan 8.270 nan 0.000 0.426 312 D N -1.399 119.007 120.400 0.011 0.000 2.349 312 D HA 0.066 4.706 4.640 -0.000 0.000 0.224 312 D C 0.780 177.122 176.300 0.071 0.000 1.029 312 D CA 0.856 54.915 54.000 0.098 0.000 0.879 312 D CB 0.431 41.388 40.800 0.262 0.000 0.906 312 D HN 0.418 nan 8.370 nan 0.000 0.528 313 G N 0.492 109.240 108.800 -0.086 0.000 2.141 313 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.231 313 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.231 313 G C 0.383 175.129 174.900 -0.258 0.000 0.984 313 G CA 0.032 45.073 45.100 -0.098 0.000 0.660 313 G HN 0.459 nan 8.290 nan 0.000 0.525 314 C N 1.232 120.153 119.300 -0.632 0.000 2.303 314 C HA 0.616 5.076 4.460 -0.000 0.000 0.341 314 C C 0.943 175.662 174.990 -0.451 0.000 1.244 314 C CA -0.627 57.857 59.018 -0.890 0.000 1.765 314 C CB 0.293 26.971 27.740 -1.769 0.000 2.379 314 C HN 0.461 nan 8.230 nan 0.000 0.530 315 E N 5.966 125.991 120.200 -0.291 0.000 1.814 315 E HA 0.178 4.528 4.350 -0.000 0.000 0.264 315 E C -0.276 176.305 176.600 -0.032 0.000 1.179 315 E CA -0.188 56.078 56.400 -0.223 0.000 0.972 315 E CB 0.213 29.804 29.700 -0.181 0.000 1.077 315 E HN 0.753 nan 8.360 nan 0.000 0.417 316 L N 5.403 126.651 121.223 0.042 0.000 2.540 316 L HA 0.043 4.383 4.340 -0.000 0.000 0.276 316 L C 0.781 177.862 176.870 0.350 0.000 1.212 316 L CA 0.700 55.641 54.840 0.168 0.000 0.893 316 L CB -0.041 42.129 42.059 0.185 0.000 1.138 316 L HN 0.483 nan 8.230 nan 0.000 0.491 317 R N 3.783 124.429 120.500 0.243 0.000 2.739 317 R HA 0.464 4.804 4.340 -0.000 0.000 0.271 317 R C -0.874 175.519 176.300 0.155 0.000 1.010 317 R CA -1.116 55.157 56.100 0.289 0.000 0.897 317 R CB 1.242 31.657 30.300 0.191 0.000 1.236 317 R HN 0.245 nan 8.270 nan 0.000 0.466 318 I N 2.850 123.504 120.570 0.139 0.000 2.996 318 I HA -0.187 3.983 4.170 -0.000 0.000 0.310 318 I C 0.871 176.958 176.117 -0.049 0.000 1.225 318 I CA 1.136 62.435 61.300 -0.001 0.000 1.442 318 I CB -0.635 37.358 38.000 -0.011 0.000 1.334 318 I HN 0.943 nan 8.210 nan 0.000 0.550 319 N N 3.567 122.183 118.700 -0.140 0.000 2.036 319 N HA 0.219 4.959 4.740 -0.000 0.000 0.228 319 N C -0.055 175.309 175.510 -0.243 0.000 1.368 319 N CA -0.452 52.519 53.050 -0.133 0.000 0.846 319 N CB 1.072 39.529 38.487 -0.050 0.000 1.145 319 N HN 0.646 nan 8.380 nan 0.000 0.502 320 E N 0.768 120.669 120.200 -0.498 0.000 2.366 320 E HA 0.346 4.696 4.350 -0.000 0.000 0.278 320 E C -1.579 174.382 176.600 -1.066 0.000 0.923 320 E CA -0.832 55.138 56.400 -0.717 0.000 0.761 320 E CB 2.479 31.689 29.700 -0.817 0.000 1.231 320 E HN 0.280 nan 8.360 nan 0.000 0.443 324 A N 3.067 125.844 122.820 -0.071 0.000 2.791 324 A HA 0.119 4.439 4.320 -0.000 0.000 0.292 324 A C 2.003 179.497 177.584 -0.149 0.000 1.487 324 A CA 1.889 53.809 52.037 -0.195 0.000 0.760 324 A CB -2.272 16.462 19.000 -0.443 0.000 1.031 324 A HN 2.466 nan 8.150 nan 0.000 0.503 325 G N -2.516 106.217 108.800 -0.112 0.000 2.187 325 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.261 325 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.261 325 G C -0.012 174.835 174.900 -0.088 0.000 1.000 325 G CA 1.537 46.572 45.100 -0.109 0.000 0.718 325 G HN 1.595 nan 8.290 nan 0.000 0.519 326 Q N -0.874 118.876 119.800 -0.084 0.000 2.306 326 Q HA 0.799 5.139 4.340 -0.000 0.000 0.265 326 Q C 0.470 176.469 176.000 -0.001 0.000 1.022 326 Q CA -0.789 54.981 55.803 -0.055 0.000 0.853 326 Q CB 1.447 30.130 28.738 -0.093 0.000 1.327 326 Q HN 0.292 nan 8.270 nan 0.000 0.449 330 V N 3.229 123.081 119.914 -0.104 0.000 2.378 330 V HA 0.515 4.635 4.120 -0.000 0.000 0.288 330 V C 0.578 176.641 176.094 -0.052 0.000 1.016 330 V CA -0.635 61.613 62.300 -0.087 0.000 0.840 330 V CB 1.467 33.218 31.823 -0.120 0.000 0.994 330 V HN 0.913 nan 8.190 nan 0.000 0.431 331 S N 3.595 119.274 115.700 -0.035 0.000 2.596 331 S HA -0.030 4.439 4.470 -0.000 0.000 0.298 331 S C 1.578 176.171 174.600 -0.013 0.000 1.255 331 S CA 0.261 58.449 58.200 -0.019 0.000 1.083 331 S CB 0.528 63.719 63.200 -0.015 0.000 0.837 331 S HN 1.128 nan 8.310 nan 0.000 0.499 332 S N 3.186 118.883 115.700 -0.005 0.000 2.515 332 S HA -0.055 4.415 4.470 -0.000 0.000 0.231 332 S C 1.390 175.993 174.600 0.005 0.000 0.987 332 S CA 0.631 58.834 58.200 0.005 0.000 0.936 332 S CB -0.364 62.843 63.200 0.013 0.000 0.766 332 S HN 0.929 nan 8.310 nan 0.000 0.528 333 S N 1.091 116.790 115.700 -0.000 0.000 2.622 333 S HA 0.439 4.908 4.470 -0.000 0.000 0.236 333 S C 0.110 174.708 174.600 -0.004 0.000 0.956 333 S CA -0.899 57.300 58.200 -0.002 0.000 0.971 333 S CB -0.870 62.328 63.200 -0.002 0.000 0.782 333 S HN 0.504 nan 8.310 nan 0.000 0.468 334 L N -1.243 119.977 121.223 -0.005 0.000 2.334 334 L HA 0.809 5.149 4.340 -0.000 0.000 0.273 334 L C -2.654 174.212 176.870 -0.006 0.000 1.013 334 L CA -2.409 52.427 54.840 -0.007 0.000 0.816 334 L CB -0.669 41.385 42.059 -0.010 0.000 1.278 334 L HN -0.207 nan 8.230 nan 0.000 0.431 335 P HA 0.041 nan 4.420 nan 0.000 0.264 335 P C -0.223 177.065 177.300 -0.019 0.000 1.179 335 P CA -0.123 62.969 63.100 -0.014 0.000 0.763 335 P CB 0.331 32.024 31.700 -0.012 0.000 0.806 336 I N 2.625 123.167 120.570 -0.046 0.000 2.792 336 I HA -0.047 4.123 4.170 -0.000 0.000 0.284 336 I C 1.144 177.228 176.117 -0.054 0.000 1.166 336 I CA 0.867 62.106 61.300 -0.102 0.000 1.375 336 I CB -1.331 36.525 38.000 -0.240 0.000 1.421 336 I HN 0.352 nan 8.210 nan 0.000 0.544 337 E N 4.248 124.463 120.200 0.025 0.000 2.175 337 E HA 0.464 4.814 4.350 -0.000 0.000 0.278 337 E C 0.564 177.254 176.600 0.150 0.000 0.969 337 E CA -0.560 55.873 56.400 0.056 0.000 0.796 337 E CB 1.696 31.417 29.700 0.035 0.000 1.104 337 E HN 0.718 nan 8.360 nan 0.000 0.395 338 G N 1.711 110.579 108.800 0.113 0.000 2.683 338 G HA2 0.141 4.100 3.960 -0.000 0.000 0.260 338 G HA3 0.141 4.100 3.960 -0.000 0.000 0.260 338 G C -0.294 174.573 174.900 -0.054 0.000 1.238 338 G CA -0.213 44.941 45.100 0.090 0.000 0.934 338 G HN 0.398 nan 8.290 nan 0.000 0.534 339 T N 2.211 116.599 114.554 -0.276 0.000 2.824 339 T HA 0.515 4.865 4.350 -0.000 0.000 0.280 339 T C -2.265 172.368 174.700 -0.113 0.000 0.995 339 T CA -0.833 61.074 62.100 -0.321 0.000 1.009 339 T CB 1.929 70.341 68.868 -0.760 0.000 0.955 339 T HN 0.393 nan 8.240 nan 0.000 0.452 340 P HA 0.157 nan 4.420 nan 0.000 0.267 340 P C -2.664 174.788 177.300 0.254 0.000 1.200 340 P CA -1.410 61.774 63.100 0.141 0.000 0.772 340 P CB -0.618 31.161 31.700 0.132 0.000 0.855 341 P HA 0.081 nan 4.420 nan 0.000 0.264 341 P C -2.241 175.088 177.300 0.048 0.000 1.193 341 P CA -0.989 62.182 63.100 0.118 0.000 0.763 341 P CB -0.964 30.760 31.700 0.040 0.000 0.810 342 P HA 0.182 nan 4.420 nan 0.000 0.271 342 P C -0.245 177.006 177.300 -0.080 0.000 1.216 342 P CA 0.197 63.155 63.100 -0.235 0.000 0.771 342 P CB 0.630 31.833 31.700 -0.829 0.000 0.864 346 H N 0.029 119.071 119.070 -0.045 0.000 2.607 346 H HA 0.403 4.959 4.556 -0.000 0.000 0.367 346 H C 0.164 175.442 175.328 -0.084 0.000 1.181 346 H CA -0.120 55.917 56.048 -0.019 0.000 1.402 346 H CB 0.166 29.965 29.762 0.062 0.000 1.474 346 H HN 0.230 nan 8.280 nan 0.000 0.596 347 F N 0.656 120.704 119.950 0.163 0.000 2.459 347 F HA 0.208 4.735 4.527 -0.000 0.000 0.346 347 F C 1.333 177.196 175.800 0.105 0.000 1.128 347 F CA 0.156 58.220 58.000 0.107 0.000 1.268 347 F CB 0.549 39.587 39.000 0.063 0.000 1.161 347 F HN 0.296 nan 8.300 nan 0.000 0.583 348 R N 1.301 121.962 120.500 0.268 0.000 2.606 348 R HA 0.363 4.703 4.340 -0.000 0.000 0.249 348 R C 0.138 176.530 176.300 0.154 0.000 1.127 348 R CA -1.019 55.187 56.100 0.177 0.000 1.133 348 R CB 0.600 30.977 30.300 0.127 0.000 1.243 348 R HN 0.469 nan 8.270 nan 0.000 0.558 349 K N 0.000 120.462 120.400 0.103 0.000 2.780 349 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 349 K CA 0.000 56.331 56.287 0.073 0.000 0.838 349 K CB 0.000 32.532 32.500 0.053 0.000 1.064 349 K HN 0.000 nan 8.250 nan 0.000 0.543