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 1zbh_1_B DATA FIRST_RESID 124 DATA SEQUENCE DSYYDYICII DFEATCEEGN PPEFVHEIIE FPVVLLNTHT LEIEDTFQQY DATA SEQUENCE VRPEINTQLS DFCISLTGIT QDQVDRADTF PQVLKKVIDL MKLKELGTKY DATA SEQUENCE KYSLLTDGSW DMSKFLNIQC QLSRLKYPPF AKKWINIRKS YGNFYKVPRS DATA SEQUENCE QTKLTIMLEK LGMDYDGRPN CGLDDSKNIA RIAVRMLQDG CELRINEKMH DATA SEQUENCE AGQLMSVSSS LPIEGTPPPQ MPHFR 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 124 D HA 0.000 nan 4.640 nan 0.000 0.175 124 D C 0.000 176.293 176.300 -0.012 0.000 2.045 124 D CA 0.000 53.991 54.000 -0.014 0.000 0.868 124 D CB 0.000 40.786 40.800 -0.024 0.000 0.688 125 S N 2.504 118.202 115.700 -0.003 0.000 2.566 125 S HA 0.144 4.611 4.470 -0.004 0.000 0.280 125 S C 0.239 174.839 174.600 0.001 0.000 1.343 125 S CA -0.250 57.965 58.200 0.026 0.000 1.036 125 S CB 0.820 64.045 63.200 0.042 0.000 0.866 125 S HN 0.469 nan 8.310 nan 0.000 0.526 126 Y N 1.327 121.569 120.300 -0.096 0.000 2.282 126 Y HA 0.392 4.940 4.550 -0.004 0.000 0.335 126 Y C -0.097 175.701 175.900 -0.170 0.000 1.335 126 Y CA -0.947 57.029 58.100 -0.207 0.000 1.529 126 Y CB 0.368 38.775 38.460 -0.089 0.000 1.429 126 Y HN 0.683 nan 8.280 nan 0.000 0.563 127 Y N 1.690 121.536 120.300 -0.758 0.000 2.497 127 Y HA 0.005 4.553 4.550 -0.003 0.000 0.334 127 Y C 1.122 176.916 175.900 -0.176 0.000 1.199 127 Y CA -0.305 57.543 58.100 -0.420 0.000 1.425 127 Y CB 0.251 38.393 38.460 -0.530 0.000 1.291 127 Y HN 0.583 nan 8.280 nan 0.000 0.562 128 D N 0.863 121.306 120.400 0.072 0.000 2.213 128 D HA -0.076 4.562 4.640 -0.004 0.000 0.205 128 D C -0.472 175.548 176.300 -0.467 0.000 0.961 128 D CA 1.394 55.257 54.000 -0.228 0.000 0.853 128 D CB 0.115 40.971 40.800 0.093 0.000 0.967 128 D HN 0.441 nan 8.370 nan 0.000 0.496 129 Y N -0.479 119.832 120.300 0.017 0.000 2.477 129 Y HA 0.456 5.004 4.550 -0.003 0.000 0.347 129 Y C -0.127 175.794 175.900 0.035 0.000 0.981 129 Y CA -0.793 57.304 58.100 -0.005 0.000 1.033 129 Y CB 2.049 40.491 38.460 -0.030 0.000 1.245 129 Y HN -0.332 nan 8.280 nan 0.000 0.455 130 I N 2.261 122.943 120.570 0.187 0.000 2.404 130 I HA 0.325 4.492 4.170 -0.004 0.000 0.293 130 I C -0.850 175.342 176.117 0.125 0.000 0.992 130 I CA -0.633 60.730 61.300 0.106 0.000 1.149 130 I CB 1.484 39.529 38.000 0.076 0.000 1.315 130 I HN 0.576 nan 8.210 nan 0.000 0.446 131 C N 8.146 127.519 119.300 0.122 0.000 2.357 131 C HA 0.510 4.968 4.460 -0.004 0.000 0.300 131 C C 0.052 175.094 174.990 0.086 0.000 1.074 131 C CA -0.579 58.504 59.018 0.109 0.000 1.566 131 C CB -1.323 26.518 27.740 0.169 0.000 1.791 131 C HN 0.525 nan 8.230 nan 0.000 0.415 132 I N 5.988 126.591 120.570 0.056 0.000 2.471 132 I HA 0.309 4.477 4.170 -0.004 0.000 0.286 132 I C 0.263 176.377 176.117 -0.006 0.000 1.079 132 I CA 0.903 62.221 61.300 0.028 0.000 1.398 132 I CB 0.437 38.453 38.000 0.027 0.000 1.403 132 I HN 0.437 nan 8.210 nan 0.000 0.530 133 I N 5.691 126.214 120.570 -0.079 0.000 2.447 133 I HA 0.264 4.431 4.170 -0.004 0.000 0.287 133 I C -0.890 175.030 176.117 -0.328 0.000 1.023 133 I CA -0.435 60.723 61.300 -0.237 0.000 1.083 133 I CB 1.856 39.621 38.000 -0.391 0.000 1.245 133 I HN 0.487 nan 8.210 nan 0.000 0.434 134 D N 6.451 126.680 120.400 -0.286 0.000 2.408 134 D HA 0.368 5.006 4.640 -0.004 0.000 0.261 134 D C -0.731 175.469 176.300 -0.168 0.000 1.190 134 D CA -0.318 53.573 54.000 -0.182 0.000 0.910 134 D CB 0.600 41.381 40.800 -0.032 0.000 1.097 134 D HN 0.018 nan 8.370 nan 0.000 0.522 135 F N 1.741 121.661 119.950 -0.050 0.000 2.553 135 F HA 0.215 4.741 4.527 -0.002 0.000 0.356 135 F C 1.295 176.979 175.800 -0.195 0.000 1.142 135 F CA 0.046 57.954 58.000 -0.155 0.000 1.322 135 F CB 0.572 39.444 39.000 -0.213 0.000 1.126 135 F HN 0.203 nan 8.300 nan 0.000 0.599 136 E N 1.368 121.584 120.200 0.027 0.000 2.191 136 E HA 0.716 5.064 4.350 -0.004 0.000 0.274 136 E C -0.726 175.742 176.600 -0.221 0.000 0.948 136 E CA -0.763 55.577 56.400 -0.100 0.000 0.802 136 E CB 2.004 31.710 29.700 0.010 0.000 1.137 136 E HN 0.588 nan 8.360 nan 0.000 0.397 137 A N 1.644 124.262 122.820 -0.337 0.000 2.469 137 A HA 0.539 4.857 4.320 -0.004 0.000 0.299 137 A C -0.030 177.549 177.584 -0.009 0.000 1.098 137 A CA -0.646 51.222 52.037 -0.281 0.000 0.737 137 A CB 1.554 20.156 19.000 -0.663 0.000 1.312 137 A HN 0.431 nan 8.150 nan 0.000 0.414 138 T N 0.293 114.908 114.554 0.101 0.000 2.937 138 T HA 0.419 4.766 4.350 -0.004 0.000 0.316 138 T C 0.082 174.924 174.700 0.237 0.000 1.079 138 T CA 1.187 63.391 62.100 0.173 0.000 1.131 138 T CB -0.861 68.114 68.868 0.178 0.000 1.000 138 T HN 1.802 nan 8.240 nan 0.000 0.549 139 C N 3.364 122.697 119.300 0.055 0.000 3.306 139 C HA 0.808 5.266 4.460 -0.004 0.000 0.335 139 C C -1.201 173.596 174.990 -0.321 0.000 1.382 139 C CA -1.104 57.682 59.018 -0.387 0.000 1.254 139 C CB 1.484 29.176 27.740 -0.081 0.000 1.555 139 C HN 0.736 nan 8.230 nan 0.000 0.463 140 E N 0.369 120.194 120.200 -0.626 0.000 2.281 140 E HA 0.476 4.824 4.350 -0.004 0.000 0.262 140 E C -0.801 175.341 176.600 -0.763 0.000 0.933 140 E CA -0.441 55.711 56.400 -0.413 0.000 0.809 140 E CB 1.790 31.296 29.700 -0.324 0.000 1.242 140 E HN 0.867 nan 8.360 nan 0.000 0.418 141 E N -0.201 119.366 120.200 -1.054 0.000 2.465 141 E HA 0.164 4.511 4.350 -0.004 0.000 0.260 141 E C 0.782 176.940 176.600 -0.737 0.000 0.980 141 E CA 1.299 56.810 56.400 -1.482 0.000 0.927 141 E CB -0.082 29.149 29.700 -0.782 0.000 0.934 141 E HN 0.692 nan 8.360 nan 0.000 0.459 142 G N 4.227 112.658 108.800 -0.615 0.000 2.175 142 G HA2 -0.412 3.545 3.960 -0.004 0.000 0.244 142 G HA3 -0.412 3.545 3.960 -0.004 0.000 0.244 142 G C 0.499 175.260 174.900 -0.232 0.000 0.982 142 G CA 0.194 45.112 45.100 -0.303 0.000 0.641 142 G HN 1.060 nan 8.290 nan 0.000 0.527 143 N N 0.265 118.790 118.700 -0.291 0.000 2.688 143 N HA -0.122 4.616 4.740 -0.004 0.000 0.258 143 N C -1.306 174.133 175.510 -0.118 0.000 1.016 143 N CA 0.994 53.927 53.050 -0.194 0.000 0.747 143 N CB -0.505 37.912 38.487 -0.117 0.000 0.895 143 N HN 0.639 nan 8.380 nan 0.000 0.543 144 P HA 0.015 nan 4.420 nan 0.000 0.265 144 P C -1.675 175.663 177.300 0.063 0.000 1.187 144 P CA -0.873 62.218 63.100 -0.016 0.000 0.766 144 P CB 0.425 32.140 31.700 0.025 0.000 0.820 145 P HA -0.125 nan 4.420 nan 0.000 0.216 145 P C 1.084 178.461 177.300 0.129 0.000 1.153 145 P CA 1.326 64.478 63.100 0.086 0.000 0.844 145 P CB 0.276 32.011 31.700 0.057 0.000 0.787 146 E N -1.245 119.021 120.200 0.110 0.000 2.494 146 E HA 0.087 4.435 4.350 -0.004 0.000 0.193 146 E C 0.037 176.697 176.600 0.099 0.000 1.074 146 E CA -0.588 55.867 56.400 0.091 0.000 0.867 146 E CB -1.227 28.501 29.700 0.047 0.000 0.924 146 E HN 0.110 nan 8.360 nan 0.000 0.502 147 F N 0.363 120.299 119.950 -0.022 0.000 2.608 147 F HA 0.017 4.542 4.527 -0.003 0.000 0.380 147 F C 0.007 175.740 175.800 -0.112 0.000 1.083 147 F CA -0.076 57.852 58.000 -0.119 0.000 1.266 147 F CB 0.642 39.495 39.000 -0.245 0.000 1.076 147 F HN -0.307 nan 8.300 nan 0.000 0.574 148 V N 7.365 126.881 119.914 -0.663 0.000 2.356 148 V HA 0.067 4.185 4.120 -0.004 0.000 0.258 148 V C 0.316 176.158 176.094 -0.420 0.000 1.065 148 V CA -0.486 61.580 62.300 -0.390 0.000 0.935 148 V CB -0.479 31.153 31.823 -0.319 0.000 1.061 148 V HN 0.581 nan 8.190 nan 0.000 0.484 149 H N 3.894 123.024 119.070 0.100 0.000 2.582 149 H HA 0.433 4.987 4.556 -0.004 0.000 0.345 149 H C -0.199 175.160 175.328 0.050 0.000 1.104 149 H CA -0.051 56.146 56.048 0.248 0.000 1.390 149 H CB 1.496 31.515 29.762 0.428 0.000 1.461 149 H HN 0.638 nan 8.280 nan 0.000 0.551 150 E N 2.573 122.846 120.200 0.121 0.000 2.224 150 E HA 0.277 4.625 4.350 -0.004 0.000 0.265 150 E C -0.113 176.434 176.600 -0.089 0.000 0.878 150 E CA -0.639 55.746 56.400 -0.025 0.000 0.759 150 E CB 2.218 31.904 29.700 -0.023 0.000 1.164 150 E HN 0.409 nan 8.360 nan 0.000 0.414 151 I N 4.474 124.903 120.570 -0.235 0.000 2.752 151 I HA -0.086 4.081 4.170 -0.004 0.000 0.289 151 I C 1.276 177.371 176.117 -0.037 0.000 1.197 151 I CA 0.815 61.960 61.300 -0.258 0.000 1.432 151 I CB 0.201 37.908 38.000 -0.488 0.000 1.359 151 I HN 0.649 nan 8.210 nan 0.000 0.571 152 I N 1.592 122.174 120.570 0.021 0.000 4.403 152 I HA 0.423 4.591 4.170 -0.004 0.000 0.331 152 I C 0.428 176.692 176.117 0.245 0.000 1.327 152 I CA 0.017 61.392 61.300 0.126 0.000 1.175 152 I CB 0.483 38.537 38.000 0.089 0.000 1.165 152 I HN 0.524 nan 8.210 nan 0.000 0.413 153 E N 1.362 121.688 120.200 0.210 0.000 2.290 153 E HA 0.360 4.707 4.350 -0.004 0.000 0.274 153 E C -1.960 174.819 176.600 0.298 0.000 0.889 153 E CA -0.661 55.867 56.400 0.213 0.000 0.760 153 E CB 2.630 32.420 29.700 0.151 0.000 1.206 153 E HN 0.251 nan 8.360 nan 0.000 0.419 154 F N 6.667 126.710 119.950 0.156 0.000 2.453 154 F HA 0.395 4.919 4.527 -0.006 0.000 0.358 154 F C -2.309 173.543 175.800 0.087 0.000 1.129 154 F CA -2.082 56.086 58.000 0.280 0.000 1.200 154 F CB 1.084 40.295 39.000 0.353 0.000 1.431 154 F HN 0.232 nan 8.300 nan 0.000 0.503 155 P HA 0.279 nan 4.420 nan 0.000 0.281 155 P C -1.208 176.228 177.300 0.227 0.000 1.249 155 P CA -0.253 62.942 63.100 0.158 0.000 0.810 155 P CB 2.693 34.411 31.700 0.030 0.000 1.008 156 V N 2.640 122.674 119.914 0.199 0.000 2.623 156 V HA 0.285 4.402 4.120 -0.004 0.000 0.304 156 V C -0.179 175.970 176.094 0.091 0.000 1.054 156 V CA -0.694 61.701 62.300 0.158 0.000 0.882 156 V CB 2.387 34.311 31.823 0.168 0.000 1.002 156 V HN 0.255 nan 8.190 nan 0.000 0.424 157 V N 5.887 125.832 119.914 0.052 0.000 2.444 157 V HA 0.481 4.598 4.120 -0.004 0.000 0.294 157 V C -0.549 175.562 176.094 0.028 0.000 1.022 157 V CA -0.528 61.792 62.300 0.034 0.000 0.850 157 V CB 1.786 33.623 31.823 0.024 0.000 0.992 157 V HN 0.670 nan 8.190 nan 0.000 0.426 158 L N 5.930 127.160 121.223 0.012 0.000 2.265 158 L HA 0.564 4.902 4.340 -0.004 0.000 0.289 158 L C -0.596 176.324 176.870 0.083 0.000 1.033 158 L CA -0.142 54.703 54.840 0.009 0.000 0.814 158 L CB 1.350 43.348 42.059 -0.102 0.000 1.203 158 L HN 0.616 nan 8.230 nan 0.000 0.423 159 L N 5.392 126.696 121.223 0.136 0.000 2.296 159 L HA 0.477 4.814 4.340 -0.004 0.000 0.286 159 L C -0.285 176.678 176.870 0.154 0.000 1.023 159 L CA -0.068 54.847 54.840 0.124 0.000 0.812 159 L CB 1.186 43.295 42.059 0.083 0.000 1.223 159 L HN 0.512 nan 8.230 nan 0.000 0.421 160 N N 2.408 121.141 118.700 0.055 0.000 2.420 160 N HA 0.016 4.754 4.740 -0.004 0.000 0.262 160 N C 0.981 176.381 175.510 -0.183 0.000 1.144 160 N CA 0.702 53.613 53.050 -0.231 0.000 0.952 160 N CB 1.314 39.680 38.487 -0.202 0.000 1.081 160 N HN 0.873 nan 8.380 nan 0.000 0.480 161 T N 0.932 115.329 114.554 -0.262 0.000 2.915 161 T HA -0.092 4.255 4.350 -0.004 0.000 0.269 161 T C 1.237 175.907 174.700 -0.050 0.000 1.071 161 T CA 1.224 63.276 62.100 -0.081 0.000 1.132 161 T CB -0.377 68.543 68.868 0.088 0.000 0.878 161 T HN 0.650 nan 8.240 nan 0.000 0.479 162 H N 1.378 120.419 119.070 -0.048 0.000 2.372 162 H HA 0.077 4.631 4.556 -0.004 0.000 0.301 162 H C 2.619 177.927 175.328 -0.034 0.000 1.065 162 H CA 1.386 57.411 56.048 -0.038 0.000 1.364 162 H CB 0.087 29.819 29.762 -0.051 0.000 1.406 162 H HN 0.582 nan 8.280 nan 0.000 0.521 163 T N -1.373 113.219 114.554 0.062 0.000 3.069 163 T HA 0.150 4.498 4.350 -0.004 0.000 0.252 163 T C 0.863 175.574 174.700 0.019 0.000 1.053 163 T CA -0.222 61.899 62.100 0.035 0.000 0.964 163 T CB -0.064 68.819 68.868 0.024 0.000 1.005 163 T HN 0.281 nan 8.240 nan 0.000 0.532 164 L N 0.232 121.461 121.223 0.012 0.000 3.839 164 L HA -0.183 4.155 4.340 -0.004 0.000 0.416 164 L C 0.105 176.986 176.870 0.018 0.000 1.195 164 L CA 0.537 55.386 54.840 0.016 0.000 0.946 164 L CB -1.736 40.335 42.059 0.019 0.000 1.891 164 L HN 0.502 nan 8.230 nan 0.000 0.963 165 E N -0.193 120.016 120.200 0.015 0.000 2.212 165 E HA 0.576 4.924 4.350 -0.004 0.000 0.268 165 E C -0.263 176.356 176.600 0.032 0.000 0.902 165 E CA -0.965 55.447 56.400 0.021 0.000 0.779 165 E CB 1.352 31.064 29.700 0.019 0.000 1.172 165 E HN 0.154 nan 8.360 nan 0.000 0.409 166 I N 3.992 124.580 120.570 0.030 0.000 2.436 166 I HA -0.005 4.163 4.170 -0.004 0.000 0.289 166 I C 1.108 177.245 176.117 0.034 0.000 1.083 166 I CA 0.782 62.103 61.300 0.035 0.000 1.372 166 I CB 0.759 38.772 38.000 0.021 0.000 1.408 166 I HN 0.676 nan 8.210 nan 0.000 0.516 167 E N 2.973 123.201 120.200 0.048 0.000 2.166 167 E HA 0.037 4.384 4.350 -0.004 0.000 0.192 167 E C -0.353 176.246 176.600 -0.001 0.000 0.967 167 E CA 0.666 57.087 56.400 0.035 0.000 0.840 167 E CB 0.381 30.126 29.700 0.076 0.000 0.795 167 E HN 0.611 nan 8.360 nan 0.000 0.470 168 D N -0.441 119.952 120.400 -0.012 0.000 2.879 168 D HA 0.291 4.928 4.640 -0.004 0.000 0.236 168 D C -1.233 175.075 176.300 0.014 0.000 1.171 168 D CA -0.142 53.846 54.000 -0.019 0.000 0.868 168 D CB 2.261 43.014 40.800 -0.079 0.000 1.598 168 D HN -0.258 nan 8.370 nan 0.000 0.497 169 T N 1.857 116.437 114.554 0.042 0.000 2.841 169 T HA 0.566 4.913 4.350 -0.004 0.000 0.285 169 T C -1.600 173.178 174.700 0.131 0.000 0.991 169 T CA -0.488 61.647 62.100 0.060 0.000 0.966 169 T CB 0.427 69.308 68.868 0.022 0.000 0.962 169 T HN 0.252 nan 8.240 nan 0.000 0.438 170 F N 3.792 123.707 119.950 -0.058 0.000 2.730 170 F HA 0.449 4.972 4.527 -0.005 0.000 0.335 170 F C -0.741 175.020 175.800 -0.066 0.000 1.212 170 F CA -0.554 57.403 58.000 -0.073 0.000 1.016 170 F CB 1.397 40.337 39.000 -0.098 0.000 1.290 170 F HN 0.393 nan 8.300 nan 0.000 0.495 171 Q N 6.121 125.616 119.800 -0.509 0.000 2.330 171 Q HA 0.478 4.816 4.340 -0.004 0.000 0.269 171 Q C -1.718 173.905 176.000 -0.628 0.000 1.022 171 Q CA -0.584 54.961 55.803 -0.430 0.000 0.796 171 Q CB 1.985 30.526 28.738 -0.329 0.000 1.271 171 Q HN 0.798 nan 8.270 nan 0.000 0.450 172 Q N 2.876 122.410 119.800 -0.442 0.000 2.323 172 Q HA 0.312 4.650 4.340 -0.004 0.000 0.271 172 Q C -1.517 174.376 176.000 -0.179 0.000 1.048 172 Q CA -0.649 54.957 55.803 -0.329 0.000 0.792 172 Q CB 1.846 30.460 28.738 -0.206 0.000 1.280 172 Q HN 0.593 nan 8.270 nan 0.000 0.441 173 Y N 0.391 120.707 120.300 0.027 0.000 2.326 173 Y HA 0.316 4.863 4.550 -0.005 0.000 0.333 173 Y C 0.282 176.244 175.900 0.104 0.000 1.240 173 Y CA -0.386 57.755 58.100 0.069 0.000 1.365 173 Y CB 0.905 39.384 38.460 0.032 0.000 1.289 173 Y HN 0.248 nan 8.280 nan 0.000 0.548 174 V N 3.189 123.289 119.914 0.309 0.000 2.487 174 V HA 0.399 4.517 4.120 -0.004 0.000 0.298 174 V C -0.285 175.917 176.094 0.180 0.000 1.028 174 V CA -1.390 61.060 62.300 0.250 0.000 0.860 174 V CB 1.617 33.629 31.823 0.315 0.000 0.991 174 V HN 0.629 nan 8.190 nan 0.000 0.427 175 R N 6.333 126.921 120.500 0.146 0.000 2.248 175 R HA 0.318 4.656 4.340 -0.004 0.000 0.337 175 R C -2.357 173.998 176.300 0.093 0.000 1.085 175 R CA -1.515 54.645 56.100 0.099 0.000 0.934 175 R CB 0.951 31.298 30.300 0.080 0.000 1.034 175 R HN 0.482 nan 8.270 nan 0.000 0.465 176 P HA 0.037 nan 4.420 nan 0.000 0.271 176 P C -0.610 176.713 177.300 0.039 0.000 1.216 176 P CA 0.096 63.225 63.100 0.048 0.000 0.776 176 P CB 1.107 32.827 31.700 0.033 0.000 0.881 177 E N 1.230 121.450 120.200 0.034 0.000 2.201 177 E HA -0.005 4.342 4.350 -0.004 0.000 0.193 177 E C 1.562 178.168 176.600 0.009 0.000 0.957 177 E CA 0.400 56.816 56.400 0.028 0.000 0.858 177 E CB -0.098 29.626 29.700 0.039 0.000 0.816 177 E HN 0.321 nan 8.360 nan 0.000 0.475 178 I N 1.515 122.082 120.570 -0.005 0.000 2.201 178 I HA -0.164 4.003 4.170 -0.004 0.000 0.233 178 I C 1.433 177.534 176.117 -0.027 0.000 1.067 178 I CA 0.933 62.218 61.300 -0.024 0.000 1.354 178 I CB -0.059 37.912 38.000 -0.048 0.000 1.108 178 I HN -0.052 nan 8.210 nan 0.000 0.411 179 N N 1.002 119.682 118.700 -0.033 0.000 3.034 179 N HA 0.000 4.738 4.740 -0.004 0.000 0.265 179 N C 0.977 176.492 175.510 0.008 0.000 1.166 179 N CA 0.286 53.324 53.050 -0.019 0.000 1.081 179 N CB 0.416 38.886 38.487 -0.029 0.000 1.378 179 N HN 0.385 nan 8.380 nan 0.000 0.520 180 T N -0.959 113.599 114.554 0.007 0.000 2.821 180 T HA -0.086 4.262 4.350 -0.004 0.000 0.267 180 T C 0.765 175.474 174.700 0.014 0.000 1.046 180 T CA 0.901 63.008 62.100 0.013 0.000 1.139 180 T CB 0.119 68.992 68.868 0.009 0.000 0.871 180 T HN 0.251 nan 8.240 nan 0.000 0.454 181 Q N 1.596 121.405 119.800 0.015 0.000 2.322 181 Q HA 0.494 4.832 4.340 -0.004 0.000 0.256 181 Q C -0.383 175.635 176.000 0.029 0.000 0.960 181 Q CA -0.222 55.591 55.803 0.016 0.000 0.934 181 Q CB 1.386 30.132 28.738 0.013 0.000 1.200 181 Q HN 0.525 nan 8.270 nan 0.000 0.435 182 L N 1.799 123.037 121.223 0.024 0.000 2.416 182 L HA 0.119 4.457 4.340 -0.004 0.000 0.272 182 L C 0.936 177.831 176.870 0.040 0.000 1.161 182 L CA -0.197 54.664 54.840 0.035 0.000 0.845 182 L CB 0.348 42.415 42.059 0.012 0.000 1.119 182 L HN 0.621 nan 8.230 nan 0.000 0.464 183 S N 0.430 116.170 115.700 0.066 0.000 2.593 183 S HA 0.065 4.533 4.470 -0.004 0.000 0.269 183 S C 0.631 175.271 174.600 0.067 0.000 1.334 183 S CA -0.818 57.427 58.200 0.074 0.000 1.015 183 S CB 1.092 64.355 63.200 0.104 0.000 0.912 183 S HN 0.595 nan 8.310 nan 0.000 0.541 184 D N 0.603 121.042 120.400 0.065 0.000 2.133 184 D HA -0.133 4.505 4.640 -0.004 0.000 0.195 184 D C 1.342 177.678 176.300 0.060 0.000 0.997 184 D CA 1.334 55.363 54.000 0.048 0.000 0.840 184 D CB -0.440 40.389 40.800 0.048 0.000 0.947 184 D HN 0.649 nan 8.370 nan 0.000 0.452 185 F N 0.940 120.868 119.950 -0.036 0.000 2.102 185 F HA -0.251 4.273 4.527 -0.005 0.000 0.298 185 F C 2.531 178.301 175.800 -0.051 0.000 1.105 185 F CA 1.360 59.331 58.000 -0.048 0.000 1.239 185 F CB -0.467 38.496 39.000 -0.061 0.000 0.991 185 F HN 0.046 nan 8.300 nan 0.000 0.474 186 C N 0.747 120.093 119.300 0.076 0.000 2.429 186 C HA -0.161 4.297 4.460 -0.004 0.000 0.277 186 C C 2.749 177.675 174.990 -0.106 0.000 1.262 186 C CA 1.393 60.399 59.018 -0.020 0.000 1.733 186 C CB -1.442 26.334 27.740 0.059 0.000 2.010 186 C HN 0.583 nan 8.230 nan 0.000 0.483 187 I N 1.599 122.125 120.570 -0.074 0.000 2.226 187 I HA -0.188 3.980 4.170 -0.004 0.000 0.245 187 I C 2.760 178.803 176.117 -0.122 0.000 1.100 187 I CA 2.072 63.323 61.300 -0.082 0.000 1.374 187 I CB -0.411 37.556 38.000 -0.055 0.000 1.057 187 I HN 0.546 nan 8.210 nan 0.000 0.413 188 S N 1.103 116.703 115.700 -0.168 0.000 2.368 188 S HA -0.172 4.296 4.470 -0.004 0.000 0.224 188 S C 2.041 176.486 174.600 -0.257 0.000 1.029 188 S CA 0.930 59.013 58.200 -0.195 0.000 0.988 188 S CB -0.752 62.329 63.200 -0.198 0.000 0.838 188 S HN 0.373 nan 8.310 nan 0.000 0.462 189 L N 2.609 123.592 121.223 -0.400 0.000 1.976 189 L HA -0.046 4.292 4.340 -0.004 0.000 0.209 189 L C 2.777 179.521 176.870 -0.211 0.000 1.071 189 L CA 2.656 57.260 54.840 -0.392 0.000 0.746 189 L CB -1.221 40.500 42.059 -0.565 0.000 0.890 189 L HN 0.654 nan 8.230 nan 0.000 0.432 190 T N -4.165 110.296 114.554 -0.155 0.000 3.014 190 T HA 0.253 4.600 4.350 -0.004 0.000 0.263 190 T C 1.626 176.299 174.700 -0.045 0.000 1.078 190 T CA 0.607 62.663 62.100 -0.074 0.000 1.135 190 T CB -0.202 68.645 68.868 -0.034 0.000 0.895 190 T HN 0.714 nan 8.240 nan 0.000 0.480 191 G N 1.617 110.375 108.800 -0.070 0.000 2.199 191 G HA2 -0.215 3.742 3.960 -0.004 0.000 0.254 191 G HA3 -0.215 3.742 3.960 -0.004 0.000 0.254 191 G C 0.108 174.977 174.900 -0.052 0.000 0.982 191 G CA 0.041 45.109 45.100 -0.052 0.000 0.632 191 G HN 0.684 nan 8.290 nan 0.000 0.529 192 I N 2.999 123.537 120.570 -0.053 0.000 2.517 192 I HA 0.298 4.466 4.170 -0.004 0.000 0.285 192 I C 1.471 177.504 176.117 -0.140 0.000 1.106 192 I CA 0.491 61.715 61.300 -0.125 0.000 1.402 192 I CB 0.676 38.625 38.000 -0.086 0.000 1.399 192 I HN 0.324 nan 8.210 nan 0.000 0.535 193 T N 1.539 115.984 114.554 -0.183 0.000 2.874 193 T HA 0.129 4.477 4.350 -0.004 0.000 0.281 193 T C 0.690 175.311 174.700 -0.132 0.000 0.994 193 T CA -0.670 61.350 62.100 -0.133 0.000 1.015 193 T CB 1.761 70.558 68.868 -0.117 0.000 1.028 193 T HN 0.592 nan 8.240 nan 0.000 0.523 194 Q N 0.445 120.194 119.800 -0.084 0.000 2.061 194 Q HA -0.167 4.170 4.340 -0.004 0.000 0.204 194 Q C 1.741 177.697 176.000 -0.073 0.000 0.984 194 Q CA 2.234 57.999 55.803 -0.064 0.000 0.846 194 Q CB -0.756 27.959 28.738 -0.039 0.000 0.902 194 Q HN 0.861 nan 8.270 nan 0.000 0.421 195 D N -0.747 119.606 120.400 -0.078 0.000 2.178 195 D HA -0.125 4.512 4.640 -0.004 0.000 0.202 195 D C 1.670 177.913 176.300 -0.094 0.000 0.974 195 D CA 0.875 54.834 54.000 -0.068 0.000 0.841 195 D CB -0.004 40.763 40.800 -0.056 0.000 0.953 195 D HN 0.397 nan 8.370 nan 0.000 0.478 196 Q N -0.590 119.108 119.800 -0.170 0.000 2.181 196 Q HA -0.103 4.234 4.340 -0.004 0.000 0.205 196 Q C 2.119 178.000 176.000 -0.199 0.000 0.980 196 Q CA 0.767 56.406 55.803 -0.274 0.000 0.862 196 Q CB 0.226 28.590 28.738 -0.623 0.000 0.905 196 Q HN 0.212 nan 8.270 nan 0.000 0.429 197 V N 0.624 120.453 119.914 -0.143 0.000 2.346 197 V HA -0.203 3.915 4.120 -0.004 0.000 0.244 197 V C 1.252 177.345 176.094 -0.001 0.000 1.037 197 V CA 1.800 64.075 62.300 -0.042 0.000 1.029 197 V CB -0.340 31.465 31.823 -0.031 0.000 0.663 197 V HN 0.296 nan 8.190 nan 0.000 0.454 198 D N 0.282 120.673 120.400 -0.016 0.000 2.116 198 D HA -0.194 4.443 4.640 -0.004 0.000 0.193 198 D C 2.304 178.610 176.300 0.010 0.000 0.998 198 D CA 1.324 55.324 54.000 -0.001 0.000 0.836 198 D CB -0.265 40.529 40.800 -0.010 0.000 0.951 198 D HN 0.197 nan 8.370 nan 0.000 0.449 199 R N 0.057 120.560 120.500 0.005 0.000 2.323 199 R HA 0.297 4.635 4.340 -0.004 0.000 0.198 199 R C 0.192 176.516 176.300 0.039 0.000 0.988 199 R CA 0.150 56.261 56.100 0.017 0.000 1.041 199 R CB -0.007 30.299 30.300 0.009 0.000 0.926 199 R HN 0.088 nan 8.270 nan 0.000 0.476 200 A N 0.439 123.292 122.820 0.056 0.000 2.322 200 A HA 0.162 4.480 4.320 -0.004 0.000 0.269 200 A C -0.282 177.351 177.584 0.082 0.000 1.094 200 A CA -0.581 51.511 52.037 0.093 0.000 0.807 200 A CB 0.348 19.435 19.000 0.145 0.000 1.047 200 A HN 0.110 nan 8.150 nan 0.000 0.487 201 D N 0.544 120.994 120.400 0.083 0.000 2.361 201 D HA 0.259 4.897 4.640 -0.004 0.000 0.239 201 D C 0.848 177.211 176.300 0.105 0.000 1.200 201 D CA 0.932 54.978 54.000 0.076 0.000 0.915 201 D CB 0.775 41.609 40.800 0.057 0.000 1.170 201 D HN 0.710 nan 8.370 nan 0.000 0.444 202 T N -1.364 113.252 114.554 0.104 0.000 2.849 202 T HA 0.060 4.408 4.350 -0.004 0.000 0.284 202 T C 1.341 176.151 174.700 0.183 0.000 1.004 202 T CA -0.705 61.483 62.100 0.147 0.000 1.021 202 T CB 0.534 69.482 68.868 0.134 0.000 1.013 202 T HN 0.286 nan 8.240 nan 0.000 0.527 203 F N 2.668 122.672 119.950 0.090 0.000 2.065 203 F HA 0.049 4.571 4.527 -0.007 0.000 0.298 203 F C -0.966 174.893 175.800 0.097 0.000 1.112 203 F CA 1.219 59.283 58.000 0.106 0.000 1.212 203 F CB -1.572 37.475 39.000 0.078 0.000 0.975 203 F HN 0.471 nan 8.300 nan 0.000 0.476 204 P HA -0.208 nan 4.420 nan 0.000 0.216 204 P C 1.380 178.592 177.300 -0.148 0.000 1.150 204 P CA 2.130 65.171 63.100 -0.098 0.000 0.843 204 P CB -0.167 31.591 31.700 0.097 0.000 0.787 205 Q N -0.926 118.840 119.800 -0.056 0.000 2.119 205 Q HA -0.092 4.246 4.340 -0.004 0.000 0.201 205 Q C 2.070 178.005 176.000 -0.107 0.000 0.972 205 Q CA 1.202 56.973 55.803 -0.053 0.000 0.847 205 Q CB -0.649 28.092 28.738 0.005 0.000 0.903 205 Q HN 0.112 nan 8.270 nan 0.000 0.433 206 V N 0.711 120.545 119.914 -0.133 0.000 2.307 206 V HA -0.232 3.885 4.120 -0.004 0.000 0.245 206 V C 2.096 177.971 176.094 -0.365 0.000 1.045 206 V CA 1.340 63.545 62.300 -0.157 0.000 1.024 206 V CB -0.504 31.305 31.823 -0.022 0.000 0.651 206 V HN 0.311 nan 8.190 nan 0.000 0.449 207 L N 0.256 121.159 121.223 -0.535 0.000 2.046 207 L HA -0.136 4.202 4.340 -0.004 0.000 0.208 207 L C 2.422 179.087 176.870 -0.341 0.000 1.077 207 L CA 1.985 56.509 54.840 -0.526 0.000 0.747 207 L CB -0.862 40.830 42.059 -0.613 0.000 0.896 207 L HN 0.145 nan 8.230 nan 0.000 0.432 208 K N 0.019 120.257 120.400 -0.271 0.000 2.074 208 K HA -0.222 4.096 4.320 -0.004 0.000 0.209 208 K C 2.118 178.582 176.600 -0.226 0.000 1.048 208 K CA 1.671 57.833 56.287 -0.207 0.000 0.926 208 K CB -0.093 32.317 32.500 -0.150 0.000 0.713 208 K HN 0.426 nan 8.250 nan 0.000 0.444 209 K N 0.193 120.460 120.400 -0.221 0.000 2.026 209 K HA -0.091 4.227 4.320 -0.004 0.000 0.208 209 K C 2.155 178.490 176.600 -0.442 0.000 1.048 209 K CA 1.210 57.358 56.287 -0.232 0.000 0.929 209 K CB -0.201 32.270 32.500 -0.047 0.000 0.713 209 K HN -0.039 nan 8.250 nan 0.000 0.439 210 V N 1.976 121.595 119.914 -0.491 0.000 2.332 210 V HA -0.252 3.865 4.120 -0.004 0.000 0.248 210 V C 2.238 178.051 176.094 -0.468 0.000 1.055 210 V CA 1.634 63.572 62.300 -0.603 0.000 1.038 210 V CB -0.387 31.005 31.823 -0.718 0.000 0.651 210 V HN 0.261 nan 8.190 nan 0.000 0.450 211 I N -0.129 120.220 120.570 -0.368 0.000 2.252 211 I HA -0.215 3.953 4.170 -0.004 0.000 0.245 211 I C 2.292 178.202 176.117 -0.344 0.000 1.102 211 I CA 1.473 62.561 61.300 -0.353 0.000 1.385 211 I CB -0.516 37.319 38.000 -0.275 0.000 1.064 211 I HN 0.301 nan 8.210 nan 0.000 0.414 212 D N 0.845 121.058 120.400 -0.312 0.000 2.133 212 D HA -0.209 4.428 4.640 -0.004 0.000 0.195 212 D C 2.221 178.332 176.300 -0.314 0.000 0.997 212 D CA 1.231 55.066 54.000 -0.275 0.000 0.840 212 D CB -0.262 40.396 40.800 -0.237 0.000 0.947 212 D HN 0.302 nan 8.370 nan 0.000 0.452 213 L N -0.007 120.962 121.223 -0.423 0.000 1.994 213 L HA -0.160 4.177 4.340 -0.004 0.000 0.208 213 L C 2.444 179.085 176.870 -0.383 0.000 1.071 213 L CA 0.991 55.566 54.840 -0.442 0.000 0.745 213 L CB -0.123 41.552 42.059 -0.641 0.000 0.892 213 L HN 0.042 nan 8.230 nan 0.000 0.431 214 M N -0.746 118.605 119.600 -0.414 0.000 2.159 214 M HA -0.254 4.223 4.480 -0.004 0.000 0.263 214 M C 2.169 178.242 176.300 -0.379 0.000 1.063 214 M CA 1.719 56.753 55.300 -0.443 0.000 1.110 214 M CB -0.284 32.000 32.600 -0.527 0.000 1.374 214 M HN 0.118 nan 8.290 nan 0.000 0.411 215 K N 0.550 120.759 120.400 -0.319 0.000 2.026 215 K HA -0.109 4.209 4.320 -0.004 0.000 0.208 215 K C 1.897 178.386 176.600 -0.185 0.000 1.048 215 K CA 1.216 57.364 56.287 -0.232 0.000 0.929 215 K CB -0.326 32.054 32.500 -0.200 0.000 0.713 215 K HN 0.301 nan 8.250 nan 0.000 0.439 216 L N 1.012 122.116 121.223 -0.197 0.000 2.083 216 L HA -0.183 4.155 4.340 -0.004 0.000 0.209 216 L C 2.166 178.948 176.870 -0.146 0.000 1.083 216 L CA 1.098 55.845 54.840 -0.155 0.000 0.752 216 L CB -0.134 41.826 42.059 -0.165 0.000 0.899 216 L HN 0.060 nan 8.230 nan 0.000 0.433 217 K N 0.413 120.685 120.400 -0.213 0.000 2.487 217 K HA -0.020 4.298 4.320 -0.004 0.000 0.192 217 K C 0.108 176.629 176.600 -0.133 0.000 1.027 217 K CA 0.246 56.387 56.287 -0.243 0.000 1.054 217 K CB 0.085 32.329 32.500 -0.427 0.000 0.824 217 K HN 0.329 nan 8.250 nan 0.000 0.510 218 E N 0.723 120.866 120.200 -0.095 0.000 2.476 218 E HA -0.210 4.138 4.350 -0.004 0.000 0.251 218 E C -0.708 175.910 176.600 0.030 0.000 1.130 218 E CA 0.152 56.550 56.400 -0.004 0.000 0.736 218 E CB -1.916 27.839 29.700 0.092 0.000 1.298 218 E HN 0.281 nan 8.360 nan 0.000 0.400 219 L N 0.286 121.411 121.223 -0.164 0.000 2.410 219 L HA 0.214 4.551 4.340 -0.004 0.000 0.273 219 L C 1.758 178.573 176.870 -0.092 0.000 1.144 219 L CA 1.098 55.788 54.840 -0.250 0.000 0.863 219 L CB 0.612 42.149 42.059 -0.869 0.000 1.140 219 L HN 0.480 nan 8.230 nan 0.000 0.463 220 G N 1.720 110.679 108.800 0.264 0.000 2.268 220 G HA2 -0.360 3.598 3.960 -0.004 0.000 0.240 220 G HA3 -0.360 3.598 3.960 -0.004 0.000 0.240 220 G C 0.770 175.756 174.900 0.144 0.000 1.010 220 G CA 0.715 46.004 45.100 0.315 0.000 0.618 220 G HN 0.683 nan 8.290 nan 0.000 0.516 221 T N -1.765 112.834 114.554 0.075 0.000 3.246 221 T HA 0.305 4.652 4.350 -0.004 0.000 0.231 221 T C 1.905 176.599 174.700 -0.009 0.000 0.986 221 T CA 1.574 63.689 62.100 0.024 0.000 1.340 221 T CB -0.059 68.804 68.868 -0.008 0.000 1.063 221 T HN 0.289 nan 8.240 nan 0.000 0.427 222 K N -0.217 120.145 120.400 -0.064 0.000 2.137 222 K HA 0.108 4.426 4.320 -0.004 0.000 0.202 222 K C -0.482 175.891 176.600 -0.377 0.000 1.052 222 K CA 0.451 56.576 56.287 -0.271 0.000 0.961 222 K CB 0.158 32.403 32.500 -0.424 0.000 0.741 222 K HN 0.450 nan 8.250 nan 0.000 0.452 223 Y N 0.974 121.358 120.300 0.139 0.000 2.393 223 Y HA 0.300 4.847 4.550 -0.004 0.000 0.341 223 Y C -0.445 175.606 175.900 0.253 0.000 0.988 223 Y CA -1.077 57.152 58.100 0.215 0.000 1.078 223 Y CB 1.557 40.233 38.460 0.360 0.000 1.203 223 Y HN -0.244 nan 8.280 nan 0.000 0.453 224 K N 3.519 124.143 120.400 0.374 0.000 2.322 224 K HA 0.274 4.592 4.320 -0.004 0.000 0.283 224 K C -1.320 175.531 176.600 0.418 0.000 1.042 224 K CA -0.127 56.353 56.287 0.323 0.000 0.958 224 K CB 0.361 32.980 32.500 0.199 0.000 0.984 224 K HN 0.699 nan 8.250 nan 0.000 0.473 225 Y N -0.261 120.160 120.300 0.202 0.000 2.615 225 Y HA 0.637 5.185 4.550 -0.004 0.000 0.341 225 Y C -1.051 174.796 175.900 -0.087 0.000 1.089 225 Y CA -1.091 57.069 58.100 0.100 0.000 1.049 225 Y CB 1.730 40.252 38.460 0.103 0.000 1.296 225 Y HN 0.437 nan 8.280 nan 0.000 0.470 226 S N 1.787 117.293 115.700 -0.324 0.000 2.564 226 S HA 0.690 5.157 4.470 -0.004 0.000 0.274 226 S C -1.586 172.983 174.600 -0.051 0.000 1.124 226 S CA -0.870 57.039 58.200 -0.485 0.000 0.869 226 S CB 0.977 63.591 63.200 -0.977 0.000 1.105 226 S HN 0.812 nan 8.310 nan 0.000 0.472 227 L N 3.292 124.542 121.223 0.046 0.000 2.375 227 L HA 0.661 4.999 4.340 -0.004 0.000 0.271 227 L C -0.399 176.545 176.870 0.123 0.000 1.107 227 L CA -0.709 54.227 54.840 0.161 0.000 0.806 227 L CB 1.159 43.357 42.059 0.233 0.000 1.146 227 L HN 0.609 nan 8.230 nan 0.000 0.447 228 L N 2.219 123.503 121.223 0.101 0.000 2.410 228 L HA 0.658 4.996 4.340 -0.004 0.000 0.270 228 L C -0.434 176.476 176.870 0.068 0.000 0.983 228 L CA -0.013 54.894 54.840 0.110 0.000 0.822 228 L CB 2.224 44.331 42.059 0.080 0.000 1.285 228 L HN 0.790 nan 8.230 nan 0.000 0.409 229 T N -0.697 113.913 114.554 0.093 0.000 2.907 229 T HA 0.377 4.725 4.350 -0.004 0.000 0.292 229 T C -0.710 174.040 174.700 0.084 0.000 1.043 229 T CA -0.736 61.375 62.100 0.020 0.000 1.003 229 T CB 1.680 70.477 68.868 -0.120 0.000 1.084 229 T HN 0.563 nan 8.240 nan 0.000 0.483 230 D N 0.628 121.078 120.400 0.084 0.000 2.483 230 D HA 0.523 5.161 4.640 -0.004 0.000 0.220 230 D C 0.908 177.315 176.300 0.179 0.000 1.173 230 D CA 1.358 55.430 54.000 0.120 0.000 0.964 230 D CB -0.727 40.138 40.800 0.109 0.000 1.046 230 D HN 1.159 nan 8.370 nan 0.000 0.517 231 G N 1.913 110.797 108.800 0.140 0.000 2.447 231 G HA2 -0.109 3.849 3.960 -0.004 0.000 0.220 231 G HA3 -0.109 3.849 3.960 -0.004 0.000 0.220 231 G C 0.501 175.329 174.900 -0.120 0.000 1.261 231 G CA 0.004 45.134 45.100 0.050 0.000 1.000 231 G HN 0.791 nan 8.290 nan 0.000 0.515 232 S N -1.945 113.403 115.700 -0.587 0.000 2.604 232 S HA 0.163 4.630 4.470 -0.004 0.000 0.235 232 S C 1.558 175.871 174.600 -0.479 0.000 1.043 232 S CA 0.920 58.905 58.200 -0.358 0.000 0.997 232 S CB -0.152 62.907 63.200 -0.235 0.000 0.956 232 S HN 0.940 nan 8.310 nan 0.000 0.535 233 W N 3.177 124.363 121.300 -0.190 0.000 2.363 233 W HA 0.102 4.760 4.660 -0.005 0.000 0.296 233 W C 1.580 177.802 176.519 -0.494 0.000 1.212 233 W CA 0.693 57.776 57.345 -0.437 0.000 1.260 233 W CB -0.891 28.183 29.460 -0.642 0.000 1.131 233 W HN 0.179 nan 8.180 nan 0.000 0.530 234 D N 0.514 120.922 120.400 0.012 0.000 2.116 234 D HA -0.199 4.438 4.640 -0.004 0.000 0.193 234 D C 2.048 178.435 176.300 0.146 0.000 0.998 234 D CA 1.931 56.096 54.000 0.276 0.000 0.836 234 D CB -0.190 40.674 40.800 0.107 0.000 0.951 234 D HN 0.156 nan 8.370 nan 0.000 0.449 235 M N 0.226 119.633 119.600 -0.323 0.000 2.412 235 M HA -0.032 4.446 4.480 -0.004 0.000 0.263 235 M C 2.471 178.640 176.300 -0.218 0.000 1.122 235 M CA 0.766 55.839 55.300 -0.378 0.000 1.179 235 M CB -0.963 30.964 32.600 -1.122 0.000 1.335 235 M HN -0.054 nan 8.290 nan 0.000 0.465 236 S N -0.513 114.998 115.700 -0.314 0.000 2.461 236 S HA -0.024 4.443 4.470 -0.004 0.000 0.228 236 S C 1.907 176.457 174.600 -0.082 0.000 1.005 236 S CA 0.825 58.958 58.200 -0.112 0.000 0.942 236 S CB 0.220 63.427 63.200 0.012 0.000 0.776 236 S HN 0.438 nan 8.310 nan 0.000 0.514 237 K N -0.570 119.753 120.400 -0.129 0.000 2.378 237 K HA 0.300 4.618 4.320 -0.004 0.000 0.222 237 K C 1.368 177.926 176.600 -0.071 0.000 1.178 237 K CA 0.200 56.408 56.287 -0.131 0.000 0.827 237 K CB -0.192 32.163 32.500 -0.241 0.000 1.412 237 K HN 0.202 nan 8.250 nan 0.000 0.443 238 F N 2.021 121.958 119.950 -0.021 0.000 2.010 238 F HA -0.178 4.347 4.527 -0.004 0.000 0.296 238 F C 2.308 177.929 175.800 -0.297 0.000 1.146 238 F CA 0.932 58.839 58.000 -0.154 0.000 1.181 238 F CB -1.147 37.751 39.000 -0.170 0.000 0.965 238 F HN 0.074 nan 8.300 nan 0.000 0.480 239 L N 0.631 121.787 121.223 -0.113 0.000 2.043 239 L HA -0.262 4.076 4.340 -0.004 0.000 0.212 239 L C 2.112 178.989 176.870 0.012 0.000 1.075 239 L CA 1.989 56.709 54.840 -0.200 0.000 0.752 239 L CB -1.155 40.899 42.059 -0.009 0.000 0.891 239 L HN 0.308 nan 8.230 nan 0.000 0.432 240 N N -0.708 118.097 118.700 0.176 0.000 2.043 240 N HA -0.249 4.489 4.740 -0.004 0.000 0.193 240 N C 1.985 177.544 175.510 0.083 0.000 1.037 240 N CA 1.901 55.071 53.050 0.199 0.000 0.851 240 N CB -0.165 38.344 38.487 0.037 0.000 1.027 240 N HN 0.430 nan 8.380 nan 0.000 0.422 241 I N 0.489 121.075 120.570 0.027 0.000 2.163 241 I HA -0.234 3.933 4.170 -0.004 0.000 0.240 241 I C 2.618 178.703 176.117 -0.054 0.000 1.081 241 I CA 0.901 62.207 61.300 0.009 0.000 1.353 241 I CB -0.359 37.671 38.000 0.050 0.000 1.054 241 I HN 0.266 nan 8.210 nan 0.000 0.407 242 Q N 0.572 120.271 119.800 -0.168 0.000 2.181 242 Q HA -0.216 4.122 4.340 -0.004 0.000 0.205 242 Q C 2.241 178.076 176.000 -0.275 0.000 0.980 242 Q CA 2.021 57.610 55.803 -0.357 0.000 0.862 242 Q CB -0.577 27.680 28.738 -0.803 0.000 0.905 242 Q HN 0.534 nan 8.270 nan 0.000 0.429 243 C N 0.142 119.358 119.300 -0.139 0.000 2.432 243 C HA -0.147 4.311 4.460 -0.004 0.000 0.277 243 C C 2.518 177.547 174.990 0.066 0.000 1.249 243 C CA 1.099 60.139 59.018 0.036 0.000 1.725 243 C CB -0.928 26.872 27.740 0.101 0.000 2.028 243 C HN 0.630 nan 8.230 nan 0.000 0.477 244 Q N 0.288 120.118 119.800 0.050 0.000 2.096 244 Q HA -0.157 4.181 4.340 -0.004 0.000 0.204 244 Q C 2.130 178.160 176.000 0.050 0.000 0.982 244 Q CA 1.361 57.198 55.803 0.056 0.000 0.850 244 Q CB -0.278 28.483 28.738 0.039 0.000 0.901 244 Q HN 0.677 nan 8.270 nan 0.000 0.422 245 L N -0.152 121.083 121.223 0.020 0.000 2.141 245 L HA -0.109 4.229 4.340 -0.004 0.000 0.209 245 L C 1.989 178.897 176.870 0.063 0.000 1.094 245 L CA 0.702 55.554 54.840 0.019 0.000 0.763 245 L CB -0.131 41.916 42.059 -0.020 0.000 0.908 245 L HN 0.051 nan 8.230 nan 0.000 0.437 246 S N -1.030 114.728 115.700 0.097 0.000 2.575 246 S HA 0.103 4.571 4.470 -0.004 0.000 0.215 246 S C 0.478 175.230 174.600 0.253 0.000 0.966 246 S CA -0.229 58.084 58.200 0.188 0.000 0.911 246 S CB 0.103 63.468 63.200 0.275 0.000 0.780 246 S HN 0.255 nan 8.310 nan 0.000 0.514 247 R N 0.154 120.774 120.500 0.200 0.000 3.776 247 R HA -0.108 4.229 4.340 -0.004 0.000 0.312 247 R C -0.979 175.484 176.300 0.272 0.000 1.181 247 R CA 0.342 56.590 56.100 0.246 0.000 0.836 247 R CB -2.580 27.890 30.300 0.285 0.000 1.324 247 R HN 0.385 nan 8.270 nan 0.000 0.501 248 L N 0.619 121.932 121.223 0.149 0.000 2.331 248 L HA 0.419 4.757 4.340 -0.004 0.000 0.275 248 L C 0.832 177.745 176.870 0.072 0.000 1.022 248 L CA -0.934 53.924 54.840 0.030 0.000 0.812 248 L CB 1.304 43.353 42.059 -0.016 0.000 1.257 248 L HN -0.214 nan 8.230 nan 0.000 0.435 249 K N 0.890 121.324 120.400 0.058 0.000 2.319 249 K HA 0.071 4.389 4.320 -0.004 0.000 0.265 249 K C -0.780 175.885 176.600 0.109 0.000 1.000 249 K CA 0.064 56.411 56.287 0.099 0.000 0.943 249 K CB 0.262 32.823 32.500 0.101 0.000 0.950 249 K HN 0.277 nan 8.250 nan 0.000 0.485 250 Y N 3.404 123.723 120.300 0.031 0.000 2.465 250 Y HA 0.144 4.692 4.550 -0.004 0.000 0.331 250 Y C -1.981 173.926 175.900 0.011 0.000 1.102 250 Y CA -2.124 55.987 58.100 0.018 0.000 1.358 250 Y CB 0.526 38.990 38.460 0.006 0.000 1.213 250 Y HN 0.481 nan 8.280 nan 0.000 0.525 251 P HA 0.049 nan 4.420 nan 0.000 0.266 251 P C -2.272 174.956 177.300 -0.121 0.000 1.215 251 P CA -0.967 61.991 63.100 -0.237 0.000 0.763 251 P CB 0.742 32.142 31.700 -0.500 0.000 0.806 252 P HA -0.170 nan 4.420 nan 0.000 0.219 252 P C 1.077 178.482 177.300 0.175 0.000 1.146 252 P CA 1.076 64.277 63.100 0.170 0.000 0.808 252 P CB -0.435 31.372 31.700 0.179 0.000 0.779 253 F N -1.046 118.988 119.950 0.139 0.000 2.502 253 F HA 0.226 4.750 4.527 -0.005 0.000 0.298 253 F C 1.566 177.478 175.800 0.187 0.000 1.111 253 F CA 0.593 58.687 58.000 0.156 0.000 1.445 253 F CB -1.136 37.978 39.000 0.190 0.000 1.081 253 F HN -0.178 nan 8.300 nan 0.000 0.558 254 A N 0.445 122.974 122.820 -0.484 0.000 2.460 254 A HA 0.240 4.557 4.320 -0.004 0.000 0.258 254 A C 1.795 179.574 177.584 0.324 0.000 1.300 254 A CA -0.367 51.532 52.037 -0.229 0.000 0.913 254 A CB -0.452 18.182 19.000 -0.609 0.000 1.031 254 A HN 0.248 nan 8.150 nan 0.000 0.512 255 K N 0.975 121.572 120.400 0.329 0.000 2.228 255 K HA -0.016 4.302 4.320 -0.004 0.000 0.202 255 K C 0.224 177.019 176.600 0.325 0.000 1.051 255 K CA 0.795 57.293 56.287 0.352 0.000 0.960 255 K CB 0.072 32.695 32.500 0.205 0.000 0.743 255 K HN 0.628 nan 8.250 nan 0.000 0.458 256 K N 0.082 120.642 120.400 0.267 0.000 2.435 256 K HA 0.391 4.709 4.320 -0.004 0.000 0.251 256 K C -0.894 175.843 176.600 0.229 0.000 0.954 256 K CA -0.861 55.457 56.287 0.051 0.000 0.820 256 K CB 1.807 34.249 32.500 -0.097 0.000 1.292 256 K HN 0.034 nan 8.250 nan 0.000 0.436 257 W N 0.063 121.344 121.300 -0.031 0.000 2.989 257 W HA 0.549 5.207 4.660 -0.003 0.000 0.344 257 W C -1.641 174.848 176.519 -0.050 0.000 1.233 257 W CA -1.169 56.147 57.345 -0.048 0.000 1.187 257 W CB 0.318 29.768 29.460 -0.016 0.000 1.443 257 W HN 0.365 nan 8.180 nan 0.000 0.573 258 I N 3.578 124.245 120.570 0.162 0.000 2.337 258 I HA 0.081 4.249 4.170 -0.004 0.000 0.291 258 I C 0.267 176.556 176.117 0.286 0.000 1.046 258 I CA -0.435 60.928 61.300 0.105 0.000 1.324 258 I CB 0.389 38.429 38.000 0.066 0.000 1.409 258 I HN 0.383 nan 8.210 nan 0.000 0.494 259 N N 7.130 125.954 118.700 0.206 0.000 2.415 259 N HA 0.126 4.864 4.740 -0.004 0.000 0.246 259 N C 0.635 176.239 175.510 0.157 0.000 1.078 259 N CA 0.173 53.364 53.050 0.234 0.000 0.942 259 N CB 1.021 39.611 38.487 0.172 0.000 1.140 259 N HN 0.682 nan 8.380 nan 0.000 0.501 260 I N 3.728 124.394 120.570 0.160 0.000 2.676 260 I HA -0.118 4.050 4.170 -0.004 0.000 0.259 260 I C 1.881 178.113 176.117 0.193 0.000 1.194 260 I CA 0.650 62.048 61.300 0.163 0.000 1.473 260 I CB 0.222 38.307 38.000 0.143 0.000 1.096 260 I HN 0.506 nan 8.210 nan 0.000 0.443 261 R N 0.285 120.879 120.500 0.157 0.000 2.115 261 R HA -0.168 4.169 4.340 -0.004 0.000 0.226 261 R C 2.209 178.627 176.300 0.197 0.000 1.100 261 R CA 1.013 57.212 56.100 0.164 0.000 0.980 261 R CB -0.172 30.202 30.300 0.124 0.000 0.875 261 R HN 0.280 nan 8.270 nan 0.000 0.445 262 K N 0.413 120.901 120.400 0.146 0.000 2.062 262 K HA -0.039 4.279 4.320 -0.004 0.000 0.205 262 K C 1.990 178.676 176.600 0.145 0.000 1.051 262 K CA 1.380 57.737 56.287 0.117 0.000 0.941 262 K CB 0.188 32.721 32.500 0.055 0.000 0.719 262 K HN -0.010 nan 8.250 nan 0.000 0.440 263 S N 0.143 115.940 115.700 0.162 0.000 2.348 263 S HA -0.182 4.286 4.470 -0.004 0.000 0.221 263 S C 1.671 176.422 174.600 0.251 0.000 1.033 263 S CA 1.319 59.617 58.200 0.164 0.000 1.010 263 S CB -0.619 62.666 63.200 0.140 0.000 0.891 263 S HN 0.420 nan 8.310 nan 0.000 0.442 264 Y N 2.455 122.881 120.300 0.211 0.000 2.165 264 Y HA -0.163 4.384 4.550 -0.004 0.000 0.286 264 Y C 2.447 178.549 175.900 0.337 0.000 1.155 264 Y CA 1.487 59.803 58.100 0.360 0.000 1.164 264 Y CB -0.870 37.770 38.460 0.301 0.000 0.978 264 Y HN 0.265 nan 8.280 nan 0.000 0.513 265 G N -0.688 108.367 108.800 0.425 0.000 2.432 265 G HA2 -0.294 3.664 3.960 -0.004 0.000 0.219 265 G HA3 -0.294 3.664 3.960 -0.004 0.000 0.219 265 G C 1.353 176.341 174.900 0.148 0.000 1.135 265 G CA 1.125 46.392 45.100 0.278 0.000 0.767 265 G HN 0.477 nan 8.290 nan 0.000 0.550 266 N N -1.112 117.667 118.700 0.132 0.000 2.290 266 N HA 0.067 4.805 4.740 -0.004 0.000 0.179 266 N C 1.621 177.161 175.510 0.049 0.000 1.016 266 N CA 0.316 53.413 53.050 0.078 0.000 0.871 266 N CB -0.105 38.428 38.487 0.076 0.000 0.987 266 N HN 0.267 nan 8.380 nan 0.000 0.431 267 F N -0.017 119.846 119.950 -0.144 0.000 2.149 267 F HA -0.002 4.523 4.527 -0.004 0.000 0.294 267 F C 0.907 176.443 175.800 -0.441 0.000 1.095 267 F CA 1.215 59.017 58.000 -0.331 0.000 1.276 267 F CB -0.132 38.578 39.000 -0.483 0.000 1.023 267 F HN 0.050 nan 8.300 nan 0.000 0.480 268 Y N 0.637 120.775 120.300 -0.270 0.000 2.466 268 Y HA 0.228 4.775 4.550 -0.004 0.000 0.272 268 Y C 0.516 176.276 175.900 -0.233 0.000 1.169 268 Y CA -0.378 57.488 58.100 -0.391 0.000 1.285 268 Y CB -0.375 37.759 38.460 -0.543 0.000 1.078 268 Y HN -0.162 nan 8.280 nan 0.000 0.523 269 K N 0.573 120.946 120.400 -0.044 0.000 3.419 269 K HA -0.134 4.183 4.320 -0.004 0.000 0.272 269 K C -0.651 175.969 176.600 0.033 0.000 0.973 269 K CA 0.766 57.046 56.287 -0.011 0.000 0.749 269 K CB -2.087 30.384 32.500 -0.048 0.000 1.403 269 K HN 0.263 nan 8.250 nan 0.000 0.456 270 V N -2.073 117.890 119.914 0.082 0.000 2.715 270 V HA 0.704 4.822 4.120 -0.004 0.000 0.310 270 V C -1.696 174.469 176.094 0.119 0.000 1.054 270 V CA -2.098 60.268 62.300 0.110 0.000 0.928 270 V CB 1.777 33.703 31.823 0.171 0.000 1.007 270 V HN 0.047 nan 8.190 nan 0.000 0.437 271 P HA 0.169 nan 4.420 nan 0.000 0.271 271 P C 0.545 177.913 177.300 0.113 0.000 1.244 271 P CA -0.277 62.877 63.100 0.090 0.000 0.793 271 P CB 0.888 32.631 31.700 0.070 0.000 0.984 272 R N 0.964 121.525 120.500 0.101 0.000 2.105 272 R HA -0.129 4.209 4.340 -0.004 0.000 0.239 272 R C 2.219 178.584 176.300 0.107 0.000 1.135 272 R CA 2.094 58.260 56.100 0.110 0.000 0.967 272 R CB -0.605 29.753 30.300 0.098 0.000 0.861 272 R HN 0.657 nan 8.270 nan 0.000 0.442 273 S N 0.116 115.870 115.700 0.090 0.000 2.420 273 S HA -0.137 4.330 4.470 -0.004 0.000 0.237 273 S C 1.320 175.965 174.600 0.075 0.000 1.023 273 S CA 0.909 59.156 58.200 0.077 0.000 0.991 273 S CB 0.014 63.251 63.200 0.062 0.000 0.792 273 S HN 0.347 nan 8.310 nan 0.000 0.488 274 Q N 1.293 121.148 119.800 0.092 0.000 2.201 274 Q HA 0.179 4.517 4.340 -0.004 0.000 0.217 274 Q C 0.840 176.898 176.000 0.097 0.000 0.860 274 Q CA 0.665 56.525 55.803 0.095 0.000 0.984 274 Q CB 0.444 29.252 28.738 0.117 0.000 1.095 274 Q HN 0.878 nan 8.270 nan 0.000 0.477 275 T N -3.850 110.748 114.554 0.073 0.000 3.129 275 T HA 0.285 4.632 4.350 -0.004 0.000 0.267 275 T C 0.481 175.160 174.700 -0.035 0.000 1.018 275 T CA -0.469 61.632 62.100 0.001 0.000 0.903 275 T CB 0.374 69.303 68.868 0.102 0.000 1.067 275 T HN -0.183 nan 8.240 nan 0.000 0.549 276 K N 1.335 121.735 120.400 -0.001 0.000 2.436 276 K HA 0.301 4.618 4.320 -0.004 0.000 0.275 276 K C 1.302 177.883 176.600 -0.032 0.000 0.999 276 K CA -0.325 55.967 56.287 0.008 0.000 0.980 276 K CB 0.405 32.916 32.500 0.019 0.000 0.919 276 K HN 0.092 nan 8.250 nan 0.000 0.484 277 L N 1.753 122.977 121.223 0.003 0.000 2.034 277 L HA -0.338 4.000 4.340 -0.004 0.000 0.217 277 L C 2.101 178.985 176.870 0.023 0.000 1.077 277 L CA 2.210 57.059 54.840 0.016 0.000 0.769 277 L CB -0.303 41.809 42.059 0.089 0.000 0.890 277 L HN 0.907 nan 8.230 nan 0.000 0.435 278 T N -0.960 113.614 114.554 0.034 0.000 2.867 278 T HA -0.130 4.218 4.350 -0.004 0.000 0.268 278 T C 1.721 176.429 174.700 0.013 0.000 1.057 278 T CA 1.312 63.438 62.100 0.045 0.000 1.136 278 T CB -0.203 68.670 68.868 0.008 0.000 0.874 278 T HN 0.334 nan 8.240 nan 0.000 0.466 279 I N 0.528 121.090 120.570 -0.014 0.000 2.353 279 I HA -0.093 4.075 4.170 -0.004 0.000 0.248 279 I C 2.624 178.713 176.117 -0.046 0.000 1.119 279 I CA 1.060 62.351 61.300 -0.015 0.000 1.417 279 I CB -0.306 37.693 38.000 -0.002 0.000 1.078 279 I HN 0.290 nan 8.210 nan 0.000 0.421 280 M N 0.200 119.698 119.600 -0.170 0.000 2.108 280 M HA -0.234 4.244 4.480 -0.004 0.000 0.261 280 M C 2.398 178.646 176.300 -0.087 0.000 1.066 280 M CA 1.953 57.041 55.300 -0.354 0.000 1.107 280 M CB -0.520 31.667 32.600 -0.690 0.000 1.356 280 M HN 0.254 nan 8.290 nan 0.000 0.406 281 L N -0.170 121.030 121.223 -0.038 0.000 2.017 281 L HA -0.207 4.130 4.340 -0.004 0.000 0.208 281 L C 2.376 179.260 176.870 0.024 0.000 1.073 281 L CA 1.442 56.291 54.840 0.014 0.000 0.745 281 L CB -0.652 41.432 42.059 0.042 0.000 0.894 281 L HN 0.323 nan 8.230 nan 0.000 0.432 282 E N -0.128 120.087 120.200 0.024 0.000 2.085 282 E HA -0.252 4.095 4.350 -0.004 0.000 0.194 282 E C 2.143 178.756 176.600 0.022 0.000 0.994 282 E CA 0.911 57.326 56.400 0.025 0.000 0.801 282 E CB -0.077 29.637 29.700 0.024 0.000 0.743 282 E HN 0.216 nan 8.360 nan 0.000 0.453 283 K N 0.954 121.371 120.400 0.029 0.000 2.283 283 K HA -0.105 4.213 4.320 -0.004 0.000 0.202 283 K C 1.368 177.957 176.600 -0.018 0.000 1.048 283 K CA 0.773 57.071 56.287 0.019 0.000 0.948 283 K CB 0.090 32.630 32.500 0.068 0.000 0.742 283 K HN 0.177 nan 8.250 nan 0.000 0.458 284 L N 0.091 121.314 121.223 -0.001 0.000 2.741 284 L HA 0.202 4.540 4.340 -0.004 0.000 0.237 284 L C 0.688 177.569 176.870 0.018 0.000 1.178 284 L CA 0.165 55.002 54.840 -0.004 0.000 0.973 284 L CB 0.326 42.398 42.059 0.022 0.000 1.255 284 L HN 0.255 nan 8.230 nan 0.000 0.498 285 G N 0.746 109.555 108.800 0.016 0.000 2.246 285 G HA2 -0.296 3.662 3.960 -0.004 0.000 0.273 285 G HA3 -0.296 3.662 3.960 -0.004 0.000 0.273 285 G C -0.030 174.884 174.900 0.022 0.000 1.055 285 G CA 0.260 45.372 45.100 0.019 0.000 0.851 285 G HN 0.323 nan 8.290 nan 0.000 0.500 286 M N 0.010 119.625 119.600 0.025 0.000 2.602 286 M HA 0.437 4.914 4.480 -0.004 0.000 0.312 286 M C -0.908 175.413 176.300 0.034 0.000 1.181 286 M CA -0.871 54.444 55.300 0.024 0.000 0.910 286 M CB 1.716 34.328 32.600 0.019 0.000 1.723 286 M HN 0.022 nan 8.290 nan 0.000 0.459 287 D N 0.807 121.228 120.400 0.036 0.000 2.198 287 D HA 0.228 4.866 4.640 -0.004 0.000 0.247 287 D C -1.234 175.114 176.300 0.080 0.000 1.010 287 D CA -0.268 53.770 54.000 0.063 0.000 0.880 287 D CB 1.489 42.322 40.800 0.054 0.000 1.209 287 D HN 0.457 nan 8.370 nan 0.000 0.451 288 Y N 0.973 121.272 120.300 -0.001 0.000 2.511 288 Y HA -0.001 4.547 4.550 -0.004 0.000 0.332 288 Y C 0.104 176.004 175.900 0.001 0.000 1.177 288 Y CA 0.394 58.493 58.100 -0.001 0.000 1.422 288 Y CB 0.555 39.011 38.460 -0.005 0.000 1.271 288 Y HN 0.136 nan 8.280 nan 0.000 0.550 289 D N 4.817 125.031 120.400 -0.310 0.000 2.359 289 D HA 0.445 5.083 4.640 -0.004 0.000 0.230 289 D C 0.420 176.690 176.300 -0.050 0.000 1.118 289 D CA 1.303 55.219 54.000 -0.139 0.000 0.844 289 D CB 0.874 41.571 40.800 -0.171 0.000 1.059 289 D HN 0.976 nan 8.370 nan 0.000 0.493 290 G N 2.971 111.861 108.800 0.151 0.000 2.475 290 G HA2 -0.214 3.743 3.960 -0.004 0.000 0.223 290 G HA3 -0.214 3.743 3.960 -0.004 0.000 0.223 290 G C -0.316 174.757 174.900 0.289 0.000 1.201 290 G CA -0.712 44.498 45.100 0.184 0.000 0.962 290 G HN 0.591 nan 8.290 nan 0.000 0.586 291 R N 1.565 122.211 120.500 0.243 0.000 2.229 291 R HA 0.560 4.898 4.340 -0.004 0.000 0.332 291 R C -2.422 173.923 176.300 0.075 0.000 0.989 291 R CA -1.663 54.504 56.100 0.110 0.000 0.842 291 R CB 1.125 31.458 30.300 0.055 0.000 1.119 291 R HN 0.322 nan 8.270 nan 0.000 0.456 292 P HA 0.051 nan 4.420 nan 0.000 0.268 292 P C -0.748 176.452 177.300 -0.167 0.000 1.208 292 P CA 0.279 63.058 63.100 -0.535 0.000 0.777 292 P CB 0.415 31.712 31.700 -0.672 0.000 0.875 293 N N -2.413 116.239 118.700 -0.080 0.000 2.857 293 N HA -0.208 4.530 4.740 -0.004 0.000 0.242 293 N C -0.173 175.345 175.510 0.013 0.000 0.983 293 N CA 0.699 53.730 53.050 -0.031 0.000 0.934 293 N CB -1.907 36.530 38.487 -0.083 0.000 1.115 293 N HN 0.508 nan 8.380 nan 0.000 0.593 294 C N 0.428 119.761 119.300 0.054 0.000 2.373 294 C HA 0.603 5.061 4.460 -0.004 0.000 0.354 294 C C 2.285 177.327 174.990 0.087 0.000 1.249 294 C CA -0.069 58.998 59.018 0.083 0.000 1.784 294 C CB -0.257 27.541 27.740 0.096 0.000 2.408 294 C HN 0.521 nan 8.230 nan 0.000 0.542 295 G N 4.701 113.539 108.800 0.065 0.000 2.529 295 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.219 295 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.219 295 G C 1.193 176.109 174.900 0.026 0.000 1.177 295 G CA 1.382 46.505 45.100 0.040 0.000 0.773 295 G HN 0.794 nan 8.290 nan 0.000 0.573 296 L N 1.004 122.230 121.223 0.005 0.000 1.955 296 L HA -0.067 4.270 4.340 -0.004 0.000 0.213 296 L C 2.379 179.254 176.870 0.008 0.000 1.072 296 L CA 2.500 57.336 54.840 -0.007 0.000 0.755 296 L CB -0.784 41.255 42.059 -0.034 0.000 0.888 296 L HN 0.150 nan 8.230 nan 0.000 0.432 297 D N -0.277 120.144 120.400 0.035 0.000 2.172 297 D HA -0.208 4.429 4.640 -0.004 0.000 0.196 297 D C 1.835 178.138 176.300 0.005 0.000 0.999 297 D CA 1.474 55.491 54.000 0.030 0.000 0.856 297 D CB -0.276 40.615 40.800 0.152 0.000 0.934 297 D HN 0.446 nan 8.370 nan 0.000 0.453 298 D N -0.081 120.395 120.400 0.127 0.000 2.078 298 D HA -0.080 4.557 4.640 -0.004 0.000 0.193 298 D C 2.195 178.510 176.300 0.026 0.000 0.990 298 D CA 0.950 55.030 54.000 0.134 0.000 0.827 298 D CB -0.404 40.479 40.800 0.139 0.000 0.975 298 D HN 0.037 nan 8.370 nan 0.000 0.451 299 S N 0.546 116.253 115.700 0.013 0.000 2.359 299 S HA -0.163 4.305 4.470 -0.004 0.000 0.224 299 S C 1.822 176.412 174.600 -0.018 0.000 1.035 299 S CA 1.082 59.281 58.200 -0.003 0.000 1.018 299 S CB -0.077 63.121 63.200 -0.005 0.000 0.876 299 S HN 0.273 nan 8.310 nan 0.000 0.448 300 K N 1.256 121.633 120.400 -0.039 0.000 2.032 300 K HA -0.075 4.243 4.320 -0.004 0.000 0.209 300 K C 1.959 178.503 176.600 -0.093 0.000 1.048 300 K CA 1.323 57.575 56.287 -0.060 0.000 0.927 300 K CB -0.281 32.173 32.500 -0.075 0.000 0.712 300 K HN 0.283 nan 8.250 nan 0.000 0.441 301 N N 0.922 119.521 118.700 -0.167 0.000 2.188 301 N HA -0.112 4.625 4.740 -0.004 0.000 0.184 301 N C 1.913 177.376 175.510 -0.079 0.000 1.018 301 N CA 1.097 54.024 53.050 -0.205 0.000 0.858 301 N CB -0.107 38.115 38.487 -0.442 0.000 0.989 301 N HN 0.176 nan 8.380 nan 0.000 0.426 302 I N 1.261 121.812 120.570 -0.032 0.000 2.315 302 I HA -0.186 3.982 4.170 -0.004 0.000 0.248 302 I C 2.397 178.528 176.117 0.024 0.000 1.117 302 I CA 0.712 62.019 61.300 0.013 0.000 1.404 302 I CB -0.226 37.792 38.000 0.030 0.000 1.071 302 I HN 0.029 nan 8.210 nan 0.000 0.419 303 A N 0.849 123.676 122.820 0.011 0.000 1.972 303 A HA -0.186 4.132 4.320 -0.004 0.000 0.219 303 A C 2.386 179.984 177.584 0.025 0.000 1.169 303 A CA 1.391 53.442 52.037 0.024 0.000 0.635 303 A CB -0.515 18.495 19.000 0.016 0.000 0.810 303 A HN 0.325 nan 8.150 nan 0.000 0.446 304 R N -0.667 119.835 120.500 0.004 0.000 2.092 304 R HA 0.000 4.338 4.340 -0.004 0.000 0.231 304 R C 1.867 178.191 176.300 0.041 0.000 1.119 304 R CA 1.516 57.621 56.100 0.008 0.000 0.970 304 R CB -0.412 29.874 30.300 -0.024 0.000 0.864 304 R HN 0.569 nan 8.270 nan 0.000 0.440 305 I N 0.432 121.034 120.570 0.053 0.000 2.353 305 I HA -0.198 3.970 4.170 -0.004 0.000 0.248 305 I C 2.564 178.761 176.117 0.133 0.000 1.119 305 I CA 0.998 62.362 61.300 0.108 0.000 1.417 305 I CB -0.325 37.735 38.000 0.101 0.000 1.078 305 I HN 0.162 nan 8.210 nan 0.000 0.421 306 A N 0.482 123.362 122.820 0.100 0.000 1.908 306 A HA -0.161 4.156 4.320 -0.004 0.000 0.218 306 A C 2.448 180.079 177.584 0.077 0.000 1.181 306 A CA 1.867 53.961 52.037 0.096 0.000 0.627 306 A CB -0.970 18.080 19.000 0.084 0.000 0.818 306 A HN 0.227 nan 8.150 nan 0.000 0.445 307 V N 0.081 120.033 119.914 0.064 0.000 2.261 307 V HA -0.245 3.872 4.120 -0.004 0.000 0.246 307 V C 2.681 178.807 176.094 0.053 0.000 1.047 307 V CA 2.404 64.734 62.300 0.050 0.000 1.015 307 V CB -0.812 31.035 31.823 0.039 0.000 0.642 307 V HN 0.681 nan 8.190 nan 0.000 0.446 308 R N 0.235 120.781 120.500 0.077 0.000 2.091 308 R HA -0.143 4.195 4.340 -0.004 0.000 0.238 308 R C 2.108 178.482 176.300 0.124 0.000 1.136 308 R CA 2.043 58.205 56.100 0.104 0.000 0.959 308 R CB -0.569 29.807 30.300 0.128 0.000 0.856 308 R HN 0.475 nan 8.270 nan 0.000 0.437 309 M N -0.414 119.260 119.600 0.123 0.000 2.229 309 M HA -0.082 4.396 4.480 -0.004 0.000 0.264 309 M C 1.985 178.199 176.300 -0.144 0.000 1.063 309 M CA 1.317 56.635 55.300 0.029 0.000 1.114 309 M CB -0.135 32.500 32.600 0.058 0.000 1.387 309 M HN 0.171 nan 8.290 nan 0.000 0.420 310 L N -0.368 120.813 121.223 -0.070 0.000 2.109 310 L HA -0.205 4.133 4.340 -0.004 0.000 0.207 310 L C 2.443 179.259 176.870 -0.091 0.000 1.086 310 L CA 1.224 55.999 54.840 -0.109 0.000 0.760 310 L CB -0.518 41.509 42.059 -0.052 0.000 0.910 310 L HN 0.374 nan 8.230 nan 0.000 0.437 311 Q N -0.284 119.499 119.800 -0.028 0.000 2.079 311 Q HA -0.203 4.134 4.340 -0.004 0.000 0.200 311 Q C 1.596 177.604 176.000 0.013 0.000 0.974 311 Q CA 1.426 57.229 55.803 -0.001 0.000 0.840 311 Q CB -0.065 28.692 28.738 0.031 0.000 0.898 311 Q HN 0.394 nan 8.270 nan 0.000 0.430 312 D N -1.159 119.264 120.400 0.039 0.000 2.264 312 D HA -0.031 4.607 4.640 -0.004 0.000 0.208 312 D C 1.044 177.401 176.300 0.095 0.000 0.966 312 D CA 1.319 55.395 54.000 0.127 0.000 0.864 312 D CB 0.278 41.266 40.800 0.312 0.000 0.933 312 D HN 0.465 nan 8.370 nan 0.000 0.499 313 G N -0.892 107.849 108.800 -0.098 0.000 2.227 313 G HA2 -0.218 3.740 3.960 -0.004 0.000 0.168 313 G HA3 -0.218 3.740 3.960 -0.004 0.000 0.168 313 G C 0.272 174.992 174.900 -0.300 0.000 1.006 313 G CA -0.096 44.938 45.100 -0.111 0.000 0.684 313 G HN 0.391 nan 8.290 nan 0.000 0.489 314 C N 2.609 121.477 119.300 -0.720 0.000 2.416 314 C HA 0.545 5.002 4.460 -0.004 0.000 0.355 314 C C 0.942 175.694 174.990 -0.396 0.000 1.211 314 C CA -0.501 58.036 59.018 -0.801 0.000 1.699 314 C CB -0.884 25.959 27.740 -1.496 0.000 2.310 314 C HN 0.409 nan 8.230 nan 0.000 0.539 315 E N 5.605 125.646 120.200 -0.265 0.000 1.775 315 E HA 0.096 4.444 4.350 -0.004 0.000 0.266 315 E C -0.092 176.550 176.600 0.070 0.000 1.191 315 E CA -0.005 56.257 56.400 -0.229 0.000 1.048 315 E CB 0.274 29.812 29.700 -0.270 0.000 1.081 315 E HN 0.721 nan 8.360 nan 0.000 0.434 316 L N 4.225 125.533 121.223 0.141 0.000 2.640 316 L HA -0.091 4.246 4.340 -0.004 0.000 0.280 316 L C 0.794 177.916 176.870 0.420 0.000 1.229 316 L CA 0.820 55.799 54.840 0.231 0.000 0.919 316 L CB -0.368 41.818 42.059 0.211 0.000 1.168 316 L HN 0.406 nan 8.230 nan 0.000 0.496 317 R N 4.669 125.333 120.500 0.273 0.000 2.854 317 R HA 0.640 4.977 4.340 -0.004 0.000 0.271 317 R C -0.350 176.035 176.300 0.143 0.000 0.994 317 R CA -1.162 55.128 56.100 0.316 0.000 0.945 317 R CB 1.379 31.804 30.300 0.208 0.000 1.194 317 R HN 0.470 nan 8.270 nan 0.000 0.476 318 I N 1.923 122.562 120.570 0.115 0.000 2.821 318 I HA -0.007 4.160 4.170 -0.004 0.000 0.294 318 I C -0.754 175.310 176.117 -0.087 0.000 1.210 318 I CA 0.135 61.408 61.300 -0.045 0.000 1.430 318 I CB -0.127 37.828 38.000 -0.075 0.000 1.356 318 I HN 1.023 nan 8.210 nan 0.000 0.563 319 N N 3.751 122.347 118.700 -0.175 0.000 2.143 319 N HA 0.239 4.977 4.740 -0.004 0.000 0.222 319 N C -0.370 174.959 175.510 -0.301 0.000 1.264 319 N CA -0.387 52.560 53.050 -0.171 0.000 0.897 319 N CB 0.648 39.085 38.487 -0.082 0.000 1.092 319 N HN 0.787 nan 8.380 nan 0.000 0.516 320 E N 0.036 119.896 120.200 -0.566 0.000 2.331 320 E HA 0.407 4.755 4.350 -0.004 0.000 0.275 320 E C -1.293 174.601 176.600 -1.177 0.000 0.895 320 E CA -0.799 55.096 56.400 -0.841 0.000 0.753 320 E CB 2.579 31.680 29.700 -0.997 0.000 1.216 320 E HN 0.313 nan 8.360 nan 0.000 0.434 321 K N 1.448 121.353 120.400 -0.826 0.000 2.495 321 K HA 0.609 4.926 4.320 -0.004 0.000 0.268 321 K C -1.053 175.413 176.600 -0.225 0.000 1.008 321 K CA -0.925 55.025 56.287 -0.562 0.000 0.882 321 K CB 1.766 34.116 32.500 -0.249 0.000 1.443 321 K HN 0.283 nan 8.250 nan 0.000 0.447 322 M N 1.916 121.524 119.600 0.014 0.000 2.294 322 M HA 0.267 4.745 4.480 -0.004 0.000 0.335 322 M C -1.453 174.875 176.300 0.045 0.000 1.079 322 M CA -0.619 54.706 55.300 0.042 0.000 0.982 322 M CB 1.472 34.060 32.600 -0.021 0.000 1.651 322 M HN 0.818 nan 8.290 nan 0.000 0.437 323 H N 1.576 120.610 119.070 -0.061 0.000 2.924 323 H HA 0.515 5.069 4.556 -0.003 0.000 0.333 323 H C 0.022 175.322 175.328 -0.046 0.000 0.979 323 H CA 0.594 56.613 56.048 -0.049 0.000 1.326 323 H CB 1.335 31.071 29.762 -0.043 0.000 1.600 323 H HN 0.929 nan 8.280 nan 0.000 0.520 324 A N 3.283 125.912 122.820 -0.318 0.000 2.832 324 A HA -0.078 4.240 4.320 -0.004 0.000 0.280 324 A C 1.786 179.315 177.584 -0.092 0.000 1.464 324 A CA 1.336 53.263 52.037 -0.183 0.000 0.804 324 A CB -2.289 16.651 19.000 -0.099 0.000 1.020 324 A HN 2.185 nan 8.150 nan 0.000 0.563 325 G N -2.405 106.327 108.800 -0.114 0.000 2.155 325 G HA2 -0.111 3.846 3.960 -0.004 0.000 0.257 325 G HA3 -0.111 3.846 3.960 -0.004 0.000 0.257 325 G C -0.010 174.857 174.900 -0.055 0.000 0.983 325 G CA 1.567 46.604 45.100 -0.104 0.000 0.676 325 G HN 2.203 nan 8.290 nan 0.000 0.528 326 Q N -0.201 119.586 119.800 -0.023 0.000 2.293 326 Q HA 0.694 5.032 4.340 -0.004 0.000 0.261 326 Q C -0.102 175.906 176.000 0.012 0.000 0.960 326 Q CA -1.087 54.718 55.803 0.004 0.000 0.882 326 Q CB 1.278 30.032 28.738 0.025 0.000 1.275 326 Q HN 0.574 nan 8.270 nan 0.000 0.445 327 L N 5.141 126.369 121.223 0.008 0.000 2.369 327 L HA 0.427 4.765 4.340 -0.004 0.000 0.279 327 L C -1.118 175.734 176.870 -0.031 0.000 1.108 327 L CA 0.872 55.719 54.840 0.012 0.000 0.852 327 L CB -0.035 42.034 42.059 0.018 0.000 1.169 327 L HN 0.859 nan 8.230 nan 0.000 0.452 328 M N 2.973 122.531 119.600 -0.070 0.000 2.690 328 M HA 0.388 4.865 4.480 -0.004 0.000 0.302 328 M C -0.139 176.063 176.300 -0.163 0.000 1.234 328 M CA -0.650 54.591 55.300 -0.098 0.000 0.853 328 M CB 2.197 34.746 32.600 -0.086 0.000 1.748 328 M HN 0.543 nan 8.290 nan 0.000 0.469 329 S N 0.648 116.264 115.700 -0.140 0.000 2.585 329 S HA 0.611 5.079 4.470 -0.004 0.000 0.277 329 S C -0.869 173.637 174.600 -0.157 0.000 1.241 329 S CA -0.670 57.436 58.200 -0.156 0.000 1.041 329 S CB 0.827 63.963 63.200 -0.106 0.000 0.987 329 S HN 0.431 nan 8.310 nan 0.000 0.512 330 V N 3.830 123.639 119.914 -0.174 0.000 2.427 330 V HA 0.398 4.516 4.120 -0.004 0.000 0.286 330 V C 0.627 176.666 176.094 -0.092 0.000 1.034 330 V CA -0.675 61.542 62.300 -0.138 0.000 0.893 330 V CB 1.468 33.196 31.823 -0.159 0.000 0.982 330 V HN 0.925 nan 8.190 nan 0.000 0.452 331 S N 3.099 118.757 115.700 -0.070 0.000 2.572 331 S HA 0.079 4.546 4.470 -0.004 0.000 0.279 331 S C 1.475 176.055 174.600 -0.034 0.000 1.341 331 S CA 0.023 58.194 58.200 -0.049 0.000 1.043 331 S CB 0.942 64.116 63.200 -0.044 0.000 0.887 331 S HN 0.839 nan 8.310 nan 0.000 0.516 332 S N 2.879 118.565 115.700 -0.023 0.000 2.368 332 S HA -0.103 4.365 4.470 -0.004 0.000 0.224 332 S C 2.151 176.746 174.600 -0.009 0.000 1.029 332 S CA 1.405 59.599 58.200 -0.010 0.000 0.988 332 S CB -0.449 62.748 63.200 -0.005 0.000 0.838 332 S HN 0.920 nan 8.310 nan 0.000 0.462 333 S N 1.372 117.064 115.700 -0.013 0.000 2.453 333 S HA 0.138 4.605 4.470 -0.004 0.000 0.231 333 S C 0.667 175.258 174.600 -0.016 0.000 1.005 333 S CA 0.062 58.255 58.200 -0.013 0.000 0.949 333 S CB -0.727 62.464 63.200 -0.014 0.000 0.774 333 S HN 0.333 nan 8.310 nan 0.000 0.510 334 L N 3.053 124.265 121.223 -0.019 0.000 2.559 334 L HA 0.185 4.522 4.340 -0.004 0.000 0.274 334 L C -2.146 174.712 176.870 -0.019 0.000 1.205 334 L CA -1.512 53.316 54.840 -0.021 0.000 0.907 334 L CB -0.226 41.817 42.059 -0.026 0.000 1.153 334 L HN 0.093 nan 8.230 nan 0.000 0.490 335 P HA 0.012 nan 4.420 nan 0.000 0.269 335 P C -0.320 176.955 177.300 -0.042 0.000 1.217 335 P CA -0.189 62.894 63.100 -0.028 0.000 0.783 335 P CB 0.392 32.077 31.700 -0.026 0.000 0.898 336 I N 1.323 121.846 120.570 -0.079 0.000 2.705 336 I HA -0.022 4.146 4.170 -0.004 0.000 0.291 336 I C 0.985 177.019 176.117 -0.139 0.000 1.146 336 I CA 0.785 61.981 61.300 -0.172 0.000 1.383 336 I CB -0.806 37.002 38.000 -0.320 0.000 1.454 336 I HN 0.186 nan 8.210 nan 0.000 0.581 337 E N 4.381 124.559 120.200 -0.038 0.000 2.191 337 E HA 0.433 4.780 4.350 -0.004 0.000 0.278 337 E C 0.477 177.143 176.600 0.109 0.000 0.972 337 E CA -0.553 55.855 56.400 0.014 0.000 0.804 337 E CB 1.874 31.584 29.700 0.017 0.000 1.110 337 E HN 0.687 nan 8.360 nan 0.000 0.394 338 G N 1.481 110.330 108.800 0.083 0.000 2.588 338 G HA2 0.221 4.179 3.960 -0.004 0.000 0.278 338 G HA3 0.221 4.179 3.960 -0.004 0.000 0.278 338 G C -0.391 174.484 174.900 -0.042 0.000 1.307 338 G CA -0.234 44.915 45.100 0.081 0.000 1.016 338 G HN 0.437 nan 8.290 nan 0.000 0.503 339 T N 1.463 115.875 114.554 -0.236 0.000 2.855 339 T HA 0.553 4.901 4.350 -0.004 0.000 0.281 339 T C -2.505 172.169 174.700 -0.044 0.000 1.007 339 T CA -1.123 60.834 62.100 -0.240 0.000 1.009 339 T CB 1.980 70.514 68.868 -0.556 0.000 0.983 339 T HN 0.405 nan 8.240 nan 0.000 0.455 340 P HA 0.142 nan 4.420 nan 0.000 0.267 340 P C -2.624 174.837 177.300 0.268 0.000 1.200 340 P CA -1.278 61.925 63.100 0.173 0.000 0.772 340 P CB -0.695 31.108 31.700 0.171 0.000 0.855 341 P HA 0.075 nan 4.420 nan 0.000 0.264 341 P C -2.244 175.053 177.300 -0.005 0.000 1.193 341 P CA -1.065 62.098 63.100 0.105 0.000 0.763 341 P CB -0.955 30.768 31.700 0.039 0.000 0.810 342 P HA 0.030 nan 4.420 nan 0.000 0.265 342 P C -0.441 176.702 177.300 -0.262 0.000 1.193 342 P CA 0.564 63.290 63.100 -0.624 0.000 0.765 342 P CB 0.567 31.571 31.700 -1.159 0.000 0.823 343 Q N 1.895 121.657 119.800 -0.064 0.000 2.372 343 Q HA 0.408 4.746 4.340 -0.004 0.000 0.273 343 Q C -0.184 175.828 176.000 0.021 0.000 1.078 343 Q CA -1.025 54.772 55.803 -0.011 0.000 0.806 343 Q CB 2.013 30.786 28.738 0.059 0.000 1.332 343 Q HN 0.435 nan 8.270 nan 0.000 0.435 344 M N 4.146 123.707 119.600 -0.065 0.000 2.251 344 M HA 0.205 4.683 4.480 -0.004 0.000 0.346 344 M C -2.098 174.119 176.300 -0.138 0.000 1.499 344 M CA -1.564 53.674 55.300 -0.103 0.000 1.128 344 M CB 0.001 32.501 32.600 -0.166 0.000 1.809 344 M HN 0.266 nan 8.290 nan 0.000 0.464 345 P HA 0.119 nan 4.420 nan 0.000 0.269 345 P C -0.843 176.324 177.300 -0.223 0.000 1.209 345 P CA 0.077 63.131 63.100 -0.077 0.000 0.776 345 P CB 0.354 32.029 31.700 -0.041 0.000 0.876 346 H N 0.591 119.606 119.070 -0.091 0.000 2.679 346 H HA 0.223 4.777 4.556 -0.005 0.000 0.369 346 H C 0.229 175.487 175.328 -0.117 0.000 1.178 346 H CA 0.340 56.339 56.048 -0.082 0.000 1.419 346 H CB -0.059 29.720 29.762 0.028 0.000 1.458 346 H HN 0.276 nan 8.280 nan 0.000 0.605 347 F N 1.148 121.195 119.950 0.162 0.000 2.506 347 F HA 0.085 4.615 4.527 0.005 0.000 0.351 347 F C 1.534 177.399 175.800 0.108 0.000 1.136 347 F CA 0.211 58.278 58.000 0.112 0.000 1.298 347 F CB 0.382 39.433 39.000 0.084 0.000 1.145 347 F HN 0.370 nan 8.300 nan 0.000 0.593 348 R N 0.000 120.663 120.500 0.272 0.000 2.786 348 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 348 R CA 0.000 56.203 56.100 0.171 0.000 0.921 348 R CB 0.000 30.383 30.300 0.138 0.000 0.687 348 R HN 0.000 nan 8.270 nan 0.000 0.535