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 3lzq_1_B DATA FIRST_RESID 1 DATA SEQUENCE GGEVPIGDPK ELNGMEIAAV YLQPIEMEPR GIDLAASLAD IHLEADIHAL DATA SEQUENCE KNNPNGFPEG FWMPYLTIAY ELKNTDTGAI KRGTLMPMVA DDGPHYGANI DATA SEQUENCE AMEKDKKGGF GVGNYELTFY ISNPEKQGFG RHVDEETGVG KWFEPFKVDY DATA SEQUENCE KFKYTGTPK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 1 G C 0.000 174.877 174.900 -0.039 0.000 0.946 1 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 2 G N -0.960 107.808 108.800 -0.053 0.000 2.359 2 G HA2 0.390 4.352 3.960 0.003 0.000 0.303 2 G HA3 0.390 4.352 3.960 0.003 0.000 0.303 2 G C -1.645 173.187 174.900 -0.115 0.000 1.293 2 G CA -0.243 44.812 45.100 -0.075 0.000 0.964 2 G HN 0.641 nan 8.290 nan 0.000 0.531 3 E N -0.742 119.375 120.200 -0.137 0.000 2.216 3 E HA 0.518 4.870 4.350 0.003 0.000 0.279 3 E C -0.546 175.892 176.600 -0.269 0.000 0.997 3 E CA -0.702 55.580 56.400 -0.196 0.000 0.817 3 E CB 2.476 32.084 29.700 -0.154 0.000 1.096 3 E HN 0.344 nan 8.360 nan 0.000 0.393 4 V N 5.241 124.872 119.914 -0.471 0.000 2.370 4 V HA 0.266 4.388 4.120 0.003 0.000 0.283 4 V C -2.071 173.779 176.094 -0.405 0.000 1.023 4 V CA -2.013 59.978 62.300 -0.514 0.000 0.857 4 V CB 1.176 32.454 31.823 -0.908 0.000 0.985 4 V HN 0.586 nan 8.190 nan 0.000 0.443 5 P HA 0.321 nan 4.420 nan 0.000 0.276 5 P C -0.680 176.528 177.300 -0.153 0.000 1.230 5 P CA -0.048 62.955 63.100 -0.162 0.000 0.776 5 P CB 1.163 32.812 31.700 -0.086 0.000 0.888 6 I N 2.477 122.906 120.570 -0.235 0.000 2.328 6 I HA 0.378 4.550 4.170 0.003 0.000 0.287 6 I C 1.292 177.326 176.117 -0.138 0.000 1.012 6 I CA 0.146 61.262 61.300 -0.307 0.000 1.195 6 I CB 0.642 38.216 38.000 -0.710 0.000 1.350 6 I HN 0.655 nan 8.210 nan 0.000 0.464 7 G N 6.366 115.214 108.800 0.080 0.000 2.578 7 G HA2 -0.210 3.751 3.960 0.003 0.000 0.275 7 G HA3 -0.210 3.751 3.960 0.003 0.000 0.275 7 G C -0.610 174.394 174.900 0.173 0.000 1.271 7 G CA -0.447 44.776 45.100 0.204 0.000 0.941 7 G HN 0.573 nan 8.290 nan 0.000 0.564 8 D N 2.042 122.577 120.400 0.226 0.000 2.248 8 D HA 0.548 5.189 4.640 0.003 0.000 0.246 8 D C -2.126 174.315 176.300 0.234 0.000 1.027 8 D CA -0.808 53.289 54.000 0.161 0.000 0.853 8 D CB 1.820 42.677 40.800 0.095 0.000 1.243 8 D HN 0.319 nan 8.370 nan 0.000 0.462 9 P HA 0.096 nan 4.420 nan 0.000 0.271 9 P C -0.516 176.866 177.300 0.137 0.000 1.216 9 P CA -0.420 62.807 63.100 0.211 0.000 0.776 9 P CB 1.052 32.840 31.700 0.147 0.000 0.881 10 K N 2.254 122.734 120.400 0.133 0.000 2.123 10 K HA 0.383 4.705 4.320 0.003 0.000 0.259 10 K C 0.131 176.772 176.600 0.069 0.000 0.960 10 K CA -0.565 55.756 56.287 0.057 0.000 0.872 10 K CB 1.556 34.060 32.500 0.007 0.000 1.079 10 K HN 0.460 nan 8.250 nan 0.000 0.440 11 E N 2.863 123.082 120.200 0.031 0.000 2.102 11 E HA 0.408 4.760 4.350 0.003 0.000 0.263 11 E C -0.718 175.864 176.600 -0.031 0.000 0.894 11 E CA -0.368 56.043 56.400 0.018 0.000 0.746 11 E CB 0.900 30.611 29.700 0.019 0.000 1.129 11 E HN 0.285 nan 8.360 nan 0.000 0.416 12 L N 2.393 123.575 121.223 -0.069 0.000 2.466 12 L HA 0.377 4.718 4.340 0.003 0.000 0.258 12 L C 0.058 176.759 176.870 -0.281 0.000 0.973 12 L CA -1.056 53.666 54.840 -0.197 0.000 0.826 12 L CB 1.842 43.731 42.059 -0.283 0.000 1.372 12 L HN 0.399 nan 8.230 nan 0.000 0.409 13 N N 1.889 120.405 118.700 -0.306 0.000 2.708 13 N HA -0.207 4.535 4.740 0.003 0.000 0.249 13 N C 0.839 176.306 175.510 -0.072 0.000 1.097 13 N CA 1.436 54.324 53.050 -0.271 0.000 0.710 13 N CB -0.756 37.314 38.487 -0.695 0.000 1.032 13 N HN 1.155 nan 8.380 nan 0.000 0.551 14 G N -1.678 107.103 108.800 -0.031 0.000 2.143 14 G HA2 -0.314 3.648 3.960 0.003 0.000 0.249 14 G HA3 -0.314 3.648 3.960 0.003 0.000 0.249 14 G C -0.017 174.917 174.900 0.057 0.000 0.981 14 G CA 0.720 45.844 45.100 0.039 0.000 0.665 14 G HN 0.438 nan 8.290 nan 0.000 0.528 15 M N -0.343 119.271 119.600 0.023 0.000 2.518 15 M HA 0.505 4.987 4.480 0.003 0.000 0.300 15 M C -0.369 175.976 176.300 0.076 0.000 1.175 15 M CA -0.731 54.604 55.300 0.058 0.000 0.890 15 M CB 2.486 35.108 32.600 0.036 0.000 1.710 15 M HN 0.180 nan 8.290 nan 0.000 0.453 16 E N 2.574 122.850 120.200 0.127 0.000 2.174 16 E HA 0.551 4.903 4.350 0.003 0.000 0.282 16 E C -1.609 175.104 176.600 0.189 0.000 0.992 16 E CA -0.369 56.121 56.400 0.150 0.000 0.803 16 E CB 0.941 30.740 29.700 0.165 0.000 1.090 16 E HN 0.578 nan 8.360 nan 0.000 0.396 17 I N 4.176 124.868 120.570 0.203 0.000 2.466 17 I HA 0.441 4.613 4.170 0.003 0.000 0.279 17 I C -0.473 175.853 176.117 0.350 0.000 1.033 17 I CA -0.475 60.986 61.300 0.268 0.000 1.123 17 I CB 1.619 39.788 38.000 0.281 0.000 1.237 17 I HN 0.475 nan 8.210 nan 0.000 0.460 18 A N 4.664 127.664 122.820 0.300 0.000 2.356 18 A HA 0.985 5.307 4.320 0.003 0.000 0.323 18 A C -0.696 176.952 177.584 0.107 0.000 1.119 18 A CA -0.585 51.575 52.037 0.206 0.000 0.790 18 A CB 1.669 20.752 19.000 0.139 0.000 1.273 18 A HN 0.720 nan 8.150 nan 0.000 0.452 19 A N 0.384 123.085 122.820 -0.199 0.000 2.386 19 A HA 0.830 5.152 4.320 0.003 0.000 0.311 19 A C -0.387 177.041 177.584 -0.261 0.000 1.068 19 A CA -0.060 51.815 52.037 -0.272 0.000 0.743 19 A CB 1.272 19.783 19.000 -0.815 0.000 1.258 19 A HN 2.306 nan 8.150 nan 0.000 0.429 20 V N -0.807 118.997 119.914 -0.184 0.000 3.159 20 V HA 0.903 5.025 4.120 0.003 0.000 0.308 20 V C -1.106 174.919 176.094 -0.116 0.000 1.190 20 V CA -0.964 61.222 62.300 -0.189 0.000 1.037 20 V CB 1.236 32.963 31.823 -0.160 0.000 1.060 20 V HN 1.489 nan 8.190 nan 0.000 0.437 21 Y N 1.419 121.591 120.300 -0.213 0.000 2.536 21 Y HA 0.954 5.506 4.550 0.003 0.000 0.347 21 Y C -1.421 174.441 175.900 -0.064 0.000 1.000 21 Y CA -1.389 56.621 58.100 -0.148 0.000 1.051 21 Y CB 1.661 40.023 38.460 -0.162 0.000 1.259 21 Y HN 0.641 nan 8.280 nan 0.000 0.468 22 L N 2.259 123.549 121.223 0.112 0.000 2.235 22 L HA 0.426 4.767 4.340 0.003 0.000 0.260 22 L C -0.236 176.729 176.870 0.158 0.000 1.025 22 L CA -1.352 53.522 54.840 0.057 0.000 0.836 22 L CB 1.061 43.142 42.059 0.036 0.000 1.395 22 L HN 0.806 nan 8.230 nan 0.000 0.443 23 Q N 0.070 119.924 119.800 0.090 0.000 2.524 23 Q HA 0.214 4.556 4.340 0.003 0.000 0.246 23 Q C -2.540 173.509 176.000 0.083 0.000 1.063 23 Q CA -1.362 54.495 55.803 0.091 0.000 0.945 23 Q CB -0.577 28.185 28.738 0.041 0.000 1.292 23 Q HN 0.251 nan 8.270 nan 0.000 0.518 24 P HA 0.118 nan 4.420 nan 0.000 0.267 24 P C -0.659 176.624 177.300 -0.028 0.000 1.200 24 P CA 0.208 63.341 63.100 0.055 0.000 0.772 24 P CB 0.399 32.127 31.700 0.046 0.000 0.855 25 I N 1.926 122.431 120.570 -0.109 0.000 2.406 25 I HA 0.254 4.426 4.170 0.003 0.000 0.290 25 I C 0.530 176.568 176.117 -0.131 0.000 0.999 25 I CA -0.967 60.204 61.300 -0.216 0.000 1.124 25 I CB 1.379 39.041 38.000 -0.563 0.000 1.289 25 I HN 0.305 nan 8.210 nan 0.000 0.441 26 E N 6.519 126.664 120.200 -0.092 0.000 2.299 26 E HA 0.236 4.588 4.350 0.003 0.000 0.272 26 E C -0.818 175.741 176.600 -0.068 0.000 1.043 26 E CA 0.140 56.504 56.400 -0.059 0.000 0.895 26 E CB 0.449 30.123 29.700 -0.045 0.000 1.011 26 E HN 0.239 nan 8.360 nan 0.000 0.432 27 M N 3.229 122.801 119.600 -0.046 0.000 2.456 27 M HA 0.412 4.894 4.480 0.003 0.000 0.324 27 M C -0.286 175.996 176.300 -0.029 0.000 1.124 27 M CA -0.582 54.694 55.300 -0.040 0.000 0.959 27 M CB 1.773 34.365 32.600 -0.014 0.000 1.692 27 M HN 0.397 nan 8.290 nan 0.000 0.444 28 E N 2.883 123.062 120.200 -0.036 0.000 2.244 28 E HA 0.604 4.956 4.350 0.003 0.000 0.266 28 E C -2.246 174.336 176.600 -0.031 0.000 0.914 28 E CA -1.528 54.854 56.400 -0.029 0.000 0.794 28 E CB 1.847 31.528 29.700 -0.031 0.000 1.210 28 E HN 0.410 nan 8.360 nan 0.000 0.414 29 P HA 0.205 nan 4.420 nan 0.000 0.274 29 P C -0.516 176.778 177.300 -0.010 0.000 1.231 29 P CA -0.261 62.830 63.100 -0.016 0.000 0.790 29 P CB 0.831 32.523 31.700 -0.012 0.000 0.951 30 R N 0.282 120.777 120.500 -0.008 0.000 2.590 30 R HA 0.363 4.705 4.340 0.003 0.000 0.274 30 R C 1.451 177.751 176.300 -0.000 0.000 1.061 30 R CA 1.121 57.218 56.100 -0.004 0.000 1.081 30 R CB -0.314 29.983 30.300 -0.005 0.000 0.984 30 R HN 0.874 nan 8.270 nan 0.000 0.448 31 G N 2.004 110.806 108.800 0.003 0.000 2.199 31 G HA2 -0.315 3.647 3.960 0.003 0.000 0.254 31 G HA3 -0.315 3.647 3.960 0.003 0.000 0.254 31 G C 0.732 175.637 174.900 0.009 0.000 0.982 31 G CA 0.259 45.363 45.100 0.006 0.000 0.632 31 G HN 0.654 nan 8.290 nan 0.000 0.529 32 I N 0.162 120.737 120.570 0.008 0.000 2.361 32 I HA 0.117 4.289 4.170 0.003 0.000 0.251 32 I C 0.951 177.081 176.117 0.021 0.000 1.133 32 I CA 1.931 63.238 61.300 0.011 0.000 1.413 32 I CB 0.148 38.152 38.000 0.006 0.000 1.073 32 I HN 0.334 nan 8.210 nan 0.000 0.424 33 D N -1.496 118.920 120.400 0.026 0.000 2.596 33 D HA 0.243 4.885 4.640 0.003 0.000 0.262 33 D C -1.211 175.109 176.300 0.033 0.000 1.210 33 D CA -0.680 53.343 54.000 0.038 0.000 0.873 33 D CB 1.316 42.153 40.800 0.061 0.000 1.408 33 D HN -0.133 nan 8.370 nan 0.000 0.441 34 L N 1.661 122.906 121.223 0.036 0.000 2.615 34 L HA 0.368 4.710 4.340 0.003 0.000 0.284 34 L C -0.030 176.857 176.870 0.029 0.000 1.237 34 L CA 0.240 55.097 54.840 0.028 0.000 0.905 34 L CB -0.292 41.782 42.059 0.025 0.000 1.149 34 L HN 0.474 nan 8.230 nan 0.000 0.499 35 A N 4.827 127.659 122.820 0.019 0.000 2.531 35 A HA 0.399 4.720 4.320 0.003 0.000 0.236 35 A C 1.500 179.094 177.584 0.018 0.000 1.062 35 A CA 0.384 52.430 52.037 0.015 0.000 0.760 35 A CB -0.059 18.948 19.000 0.010 0.000 0.995 35 A HN 1.296 nan 8.150 nan 0.000 0.501 36 A N 2.285 125.113 122.820 0.013 0.000 1.917 36 A HA -0.162 4.160 4.320 0.003 0.000 0.219 36 A C 2.458 180.052 177.584 0.016 0.000 1.182 36 A CA 2.637 54.682 52.037 0.014 0.000 0.633 36 A CB -1.170 17.828 19.000 -0.003 0.000 0.819 36 A HN 1.831 nan 8.150 nan 0.000 0.448 37 S N -0.441 115.266 115.700 0.012 0.000 2.419 37 S HA -0.008 4.464 4.470 0.003 0.000 0.233 37 S C 1.469 176.080 174.600 0.018 0.000 1.016 37 S CA 1.386 59.594 58.200 0.014 0.000 0.974 37 S CB -0.498 62.708 63.200 0.010 0.000 0.786 37 S HN 0.438 nan 8.310 nan 0.000 0.492 38 L N 0.848 122.081 121.223 0.017 0.000 2.592 38 L HA 0.471 4.812 4.340 0.003 0.000 0.227 38 L C 1.022 177.901 176.870 0.015 0.000 1.127 38 L CA -0.008 54.842 54.840 0.017 0.000 0.884 38 L CB -0.201 41.866 42.059 0.013 0.000 1.065 38 L HN 0.406 nan 8.230 nan 0.000 0.457 39 A N -0.949 121.882 122.820 0.019 0.000 2.346 39 A HA 0.483 4.805 4.320 0.003 0.000 0.313 39 A C -0.082 177.519 177.584 0.027 0.000 1.140 39 A CA -0.504 51.542 52.037 0.014 0.000 0.826 39 A CB 1.118 20.131 19.000 0.022 0.000 1.332 39 A HN 0.069 nan 8.150 nan 0.000 0.457 40 D N -0.884 119.528 120.400 0.019 0.000 2.457 40 D HA 0.189 4.831 4.640 0.003 0.000 0.254 40 D C 0.379 176.727 176.300 0.079 0.000 1.097 40 D CA 0.867 54.903 54.000 0.060 0.000 0.870 40 D CB 0.632 41.480 40.800 0.081 0.000 1.253 40 D HN 0.637 nan 8.370 nan 0.000 0.500 41 I N -1.997 118.581 120.570 0.015 0.000 3.174 41 I HA 0.541 4.713 4.170 0.003 0.000 0.313 41 I C -1.200 174.965 176.117 0.080 0.000 1.155 41 I CA -1.002 60.337 61.300 0.065 0.000 0.977 41 I CB 2.793 40.760 38.000 -0.055 0.000 1.248 41 I HN -0.323 nan 8.210 nan 0.000 0.453 42 H N 2.856 121.936 119.070 0.016 0.000 2.587 42 H HA 0.614 5.171 4.556 0.001 0.000 0.325 42 H C -1.582 173.732 175.328 -0.023 0.000 1.012 42 H CA -0.545 55.494 56.048 -0.015 0.000 1.213 42 H CB 1.566 31.325 29.762 -0.005 0.000 1.431 42 H HN 0.668 nan 8.280 nan 0.000 0.492 43 L N 4.651 125.664 121.223 -0.350 0.000 2.292 43 L HA 0.407 4.749 4.340 0.003 0.000 0.284 43 L C -0.720 175.946 176.870 -0.340 0.000 1.065 43 L CA 0.078 54.740 54.840 -0.297 0.000 0.806 43 L CB 0.899 42.737 42.059 -0.367 0.000 1.175 43 L HN 0.750 nan 8.230 nan 0.000 0.431 44 E N 3.849 123.940 120.200 -0.182 0.000 2.266 44 E HA 0.718 5.070 4.350 0.003 0.000 0.268 44 E C -1.288 175.309 176.600 -0.005 0.000 0.879 44 E CA -1.061 55.271 56.400 -0.115 0.000 0.762 44 E CB 1.931 31.513 29.700 -0.197 0.000 1.199 44 E HN 0.735 nan 8.360 nan 0.000 0.422 45 A N 2.825 125.654 122.820 0.015 0.000 2.288 45 A HA 0.401 4.722 4.320 0.003 0.000 0.320 45 A C -0.963 176.730 177.584 0.183 0.000 1.217 45 A CA -0.755 51.292 52.037 0.017 0.000 0.840 45 A CB 0.628 19.352 19.000 -0.459 0.000 1.179 45 A HN 0.488 nan 8.150 nan 0.000 0.504 46 D N 2.538 123.060 120.400 0.204 0.000 2.392 46 D HA 0.495 5.137 4.640 0.003 0.000 0.228 46 D C -0.663 175.811 176.300 0.289 0.000 1.074 46 D CA 0.418 54.590 54.000 0.288 0.000 0.838 46 D CB 1.105 42.061 40.800 0.261 0.000 1.067 46 D HN 0.430 nan 8.370 nan 0.000 0.511 47 I N 2.715 123.393 120.570 0.180 0.000 2.468 47 I HA 0.274 4.446 4.170 0.003 0.000 0.285 47 I C -0.653 175.338 176.117 -0.211 0.000 1.039 47 I CA -0.611 60.728 61.300 0.065 0.000 1.074 47 I CB 1.316 39.324 38.000 0.013 0.000 1.228 47 I HN 0.222 nan 8.210 nan 0.000 0.436 48 H N 3.205 122.374 119.070 0.164 0.000 2.928 48 H HA 0.679 5.237 4.556 0.003 0.000 0.371 48 H C -0.179 175.230 175.328 0.134 0.000 1.186 48 H CA -0.643 55.511 56.048 0.177 0.000 1.134 48 H CB 1.833 31.723 29.762 0.214 0.000 1.824 48 H HN 0.677 nan 8.280 nan 0.000 0.554 49 A N 2.389 125.374 122.820 0.275 0.000 2.440 49 A HA 0.344 4.666 4.320 0.003 0.000 0.251 49 A C -0.070 177.629 177.584 0.191 0.000 1.089 49 A CA -0.342 51.824 52.037 0.215 0.000 0.779 49 A CB -0.160 19.002 19.000 0.270 0.000 1.022 49 A HN 0.568 nan 8.150 nan 0.000 0.492 50 L N 1.399 122.703 121.223 0.136 0.000 2.468 50 L HA 0.293 4.635 4.340 0.003 0.000 0.254 50 L C 1.095 178.017 176.870 0.087 0.000 1.171 50 L CA -0.639 54.262 54.840 0.101 0.000 0.809 50 L CB 0.390 42.492 42.059 0.071 0.000 1.155 50 L HN 0.787 nan 8.230 nan 0.000 0.473 51 K N 1.121 121.558 120.400 0.062 0.000 2.469 51 K HA -0.076 4.246 4.320 0.003 0.000 0.274 51 K C 0.057 176.678 176.600 0.036 0.000 0.983 51 K CA 0.082 56.394 56.287 0.042 0.000 0.974 51 K CB 0.172 32.691 32.500 0.031 0.000 0.913 51 K HN 0.650 nan 8.250 nan 0.000 0.493 52 N N 1.697 120.412 118.700 0.024 0.000 2.735 52 N HA -0.268 4.474 4.740 0.003 0.000 0.248 52 N C -0.766 174.761 175.510 0.027 0.000 1.083 52 N CA 0.692 53.752 53.050 0.016 0.000 0.703 52 N CB -1.534 36.959 38.487 0.010 0.000 1.005 52 N HN 0.742 nan 8.380 nan 0.000 0.550 53 N N 1.651 120.380 118.700 0.049 0.000 2.454 53 N HA 0.027 4.769 4.740 0.003 0.000 0.260 53 N C -1.186 174.351 175.510 0.044 0.000 1.218 53 N CA -0.614 52.483 53.050 0.077 0.000 0.904 53 N CB 0.947 39.524 38.487 0.151 0.000 1.065 53 N HN 0.073 nan 8.380 nan 0.000 0.462 54 P HA 0.060 nan 4.420 nan 0.000 0.245 54 P C -0.494 176.755 177.300 -0.086 0.000 1.212 54 P CA 0.759 63.847 63.100 -0.021 0.000 0.774 54 P CB 0.120 31.812 31.700 -0.015 0.000 0.999 55 N N -0.457 118.192 118.700 -0.085 0.000 2.275 55 N HA 0.312 5.054 4.740 0.003 0.000 0.236 55 N C 0.979 176.454 175.510 -0.059 0.000 1.154 55 N CA 0.429 53.328 53.050 -0.252 0.000 0.866 55 N CB 0.319 38.414 38.487 -0.653 0.000 1.093 55 N HN 0.027 nan 8.380 nan 0.000 0.515 56 G N 0.229 109.011 108.800 -0.030 0.000 2.176 56 G HA2 -0.295 3.667 3.960 0.003 0.000 0.253 56 G HA3 -0.295 3.667 3.960 0.003 0.000 0.253 56 G C -0.170 174.646 174.900 -0.140 0.000 0.979 56 G CA -0.370 44.669 45.100 -0.101 0.000 0.641 56 G HN 0.264 nan 8.290 nan 0.000 0.530 57 F N 2.185 122.137 119.950 0.004 0.000 2.438 57 F HA 0.477 5.006 4.527 0.003 0.000 0.356 57 F C -1.374 174.372 175.800 -0.089 0.000 1.099 57 F CA -2.073 55.942 58.000 0.025 0.000 1.185 57 F CB 1.035 40.133 39.000 0.163 0.000 1.115 57 F HN -0.135 nan 8.300 nan 0.000 0.526 58 P HA -0.067 nan 4.420 nan 0.000 0.267 58 P C -0.408 176.856 177.300 -0.061 0.000 1.200 58 P CA -0.200 62.721 63.100 -0.299 0.000 0.772 58 P CB 0.423 31.653 31.700 -0.784 0.000 0.855 59 E N 1.702 121.905 120.200 0.005 0.000 2.608 59 E HA 0.072 4.424 4.350 0.003 0.000 0.259 59 E C 1.162 177.862 176.600 0.168 0.000 0.951 59 E CA 1.072 57.528 56.400 0.092 0.000 0.945 59 E CB -0.550 29.185 29.700 0.059 0.000 0.916 59 E HN 0.752 nan 8.360 nan 0.000 0.477 60 G N 3.893 112.842 108.800 0.248 0.000 2.268 60 G HA2 -0.291 3.670 3.960 0.003 0.000 0.240 60 G HA3 -0.291 3.670 3.960 0.003 0.000 0.240 60 G C 0.020 175.238 174.900 0.531 0.000 1.010 60 G CA 0.009 45.290 45.100 0.301 0.000 0.618 60 G HN 0.503 nan 8.290 nan 0.000 0.516 61 F N 0.659 120.796 119.950 0.312 0.000 2.563 61 F HA 0.489 5.019 4.527 0.004 0.000 0.363 61 F C 1.010 177.067 175.800 0.429 0.000 1.123 61 F CA -1.404 56.827 58.000 0.384 0.000 1.307 61 F CB 0.187 39.445 39.000 0.431 0.000 1.115 61 F HN 0.249 nan 8.300 nan 0.000 0.592 62 W N 5.718 127.167 121.300 0.249 0.000 2.193 62 W HA 0.197 4.858 4.660 0.002 0.000 0.338 62 W C -0.626 175.853 176.519 -0.067 0.000 1.310 62 W CA -0.960 56.337 57.345 -0.079 0.000 1.243 62 W CB 0.354 29.723 29.460 -0.151 0.000 1.165 62 W HN 0.156 nan 8.180 nan 0.000 0.566 63 M N 9.530 128.668 119.600 -0.770 0.000 2.094 63 M HA 0.233 4.714 4.480 0.003 0.000 0.348 63 M C -2.092 173.454 176.300 -1.256 0.000 1.267 63 M CA -2.331 52.453 55.300 -0.860 0.000 1.125 63 M CB 0.195 32.468 32.600 -0.544 0.000 1.527 63 M HN 0.213 nan 8.290 nan 0.000 0.447 64 P HA 0.328 nan 4.420 nan 0.000 0.283 64 P C -0.761 176.226 177.300 -0.523 0.000 1.278 64 P CA -0.287 62.163 63.100 -1.083 0.000 0.834 64 P CB 0.931 32.331 31.700 -0.499 0.000 1.150 65 Y N -3.288 116.792 120.300 -0.366 0.000 4.409 65 Y HA -0.233 4.318 4.550 0.003 0.000 0.228 65 Y C 0.573 176.311 175.900 -0.270 0.000 1.108 65 Y CA 0.117 58.078 58.100 -0.232 0.000 1.955 65 Y CB -2.508 35.796 38.460 -0.259 0.000 1.615 65 Y HN 0.198 nan 8.280 nan 0.000 0.665 66 L N 0.399 121.507 121.223 -0.192 0.000 2.417 66 L HA 0.274 4.616 4.340 0.003 0.000 0.268 66 L C 0.880 177.581 176.870 -0.282 0.000 1.158 66 L CA 0.063 54.715 54.840 -0.314 0.000 0.819 66 L CB 0.748 42.500 42.059 -0.512 0.000 1.112 66 L HN 0.042 nan 8.230 nan 0.000 0.458 67 T N 4.054 118.472 114.554 -0.228 0.000 2.733 67 T HA 0.539 4.891 4.350 0.003 0.000 0.294 67 T C -0.071 174.491 174.700 -0.230 0.000 0.956 67 T CA -0.133 61.861 62.100 -0.177 0.000 0.987 67 T CB 0.292 69.098 68.868 -0.103 0.000 0.920 67 T HN 0.265 nan 8.240 nan 0.000 0.470 68 I N 3.171 123.583 120.570 -0.264 0.000 2.420 68 I HA 0.536 4.707 4.170 0.003 0.000 0.282 68 I C 0.289 176.353 176.117 -0.088 0.000 1.019 68 I CA -0.885 60.251 61.300 -0.273 0.000 1.130 68 I CB 1.261 38.941 38.000 -0.533 0.000 1.262 68 I HN 0.609 nan 8.210 nan 0.000 0.454 69 A N 6.396 129.231 122.820 0.026 0.000 2.295 69 A HA 0.799 5.121 4.320 0.003 0.000 0.318 69 A C -1.053 176.731 177.584 0.334 0.000 1.134 69 A CA -0.267 51.822 52.037 0.087 0.000 0.827 69 A CB 0.725 19.728 19.000 0.005 0.000 1.136 69 A HN 0.684 nan 8.150 nan 0.000 0.493 70 Y N -0.884 119.567 120.300 0.253 0.000 2.570 70 Y HA 0.793 5.343 4.550 0.001 0.000 0.345 70 Y C -0.569 175.514 175.900 0.305 0.000 1.014 70 Y CA -1.128 57.191 58.100 0.365 0.000 1.063 70 Y CB 1.477 40.142 38.460 0.341 0.000 1.272 70 Y HN 0.689 nan 8.280 nan 0.000 0.477 71 E N 2.767 123.271 120.200 0.507 0.000 2.246 71 E HA 0.498 4.850 4.350 0.003 0.000 0.266 71 E C -2.361 174.475 176.600 0.393 0.000 0.880 71 E CA -0.995 55.624 56.400 0.366 0.000 0.762 71 E CB 1.971 31.886 29.700 0.358 0.000 1.180 71 E HN 0.788 nan 8.360 nan 0.000 0.416 72 L N 4.686 126.147 121.223 0.397 0.000 2.325 72 L HA 0.492 4.834 4.340 0.003 0.000 0.281 72 L C -1.226 175.879 176.870 0.393 0.000 1.004 72 L CA -0.281 54.784 54.840 0.376 0.000 0.823 72 L CB 1.262 43.509 42.059 0.313 0.000 1.236 72 L HN 0.477 nan 8.230 nan 0.000 0.415 73 K N 3.851 124.455 120.400 0.340 0.000 2.426 73 K HA 0.367 4.689 4.320 0.003 0.000 0.254 73 K C -1.030 175.548 176.600 -0.037 0.000 0.936 73 K CA -0.656 55.741 56.287 0.183 0.000 0.801 73 K CB 1.116 33.678 32.500 0.103 0.000 1.139 73 K HN 0.617 nan 8.250 nan 0.000 0.424 74 N N 3.082 121.617 118.700 -0.274 0.000 2.415 74 N HA 0.001 4.742 4.740 0.003 0.000 0.246 74 N C 0.495 175.753 175.510 -0.420 0.000 1.078 74 N CA 0.050 52.618 53.050 -0.804 0.000 0.942 74 N CB 1.432 39.466 38.487 -0.754 0.000 1.140 74 N HN 0.747 nan 8.380 nan 0.000 0.501 75 T N -0.047 114.291 114.554 -0.360 0.000 3.055 75 T HA -0.028 4.324 4.350 0.003 0.000 0.265 75 T C 0.806 175.399 174.700 -0.178 0.000 1.111 75 T CA 0.656 62.637 62.100 -0.199 0.000 1.118 75 T CB 0.163 68.949 68.868 -0.136 0.000 0.909 75 T HN 0.341 nan 8.240 nan 0.000 0.501 76 D N 2.391 122.658 120.400 -0.221 0.000 2.103 76 D HA -0.069 4.573 4.640 0.003 0.000 0.199 76 D C 2.466 178.676 176.300 -0.151 0.000 0.978 76 D CA 2.073 55.976 54.000 -0.160 0.000 0.829 76 D CB -0.540 40.170 40.800 -0.150 0.000 0.981 76 D HN 0.685 nan 8.370 nan 0.000 0.464 77 T N -3.373 111.063 114.554 -0.197 0.000 3.051 77 T HA 0.333 4.685 4.350 0.003 0.000 0.255 77 T C 1.741 176.339 174.700 -0.170 0.000 1.085 77 T CA 0.990 62.984 62.100 -0.177 0.000 1.109 77 T CB 0.660 69.399 68.868 -0.215 0.000 0.921 77 T HN 0.254 nan 8.240 nan 0.000 0.488 78 G N 1.492 110.184 108.800 -0.180 0.000 2.175 78 G HA2 -0.053 3.909 3.960 0.003 0.000 0.244 78 G HA3 -0.053 3.909 3.960 0.003 0.000 0.244 78 G C 0.342 175.148 174.900 -0.157 0.000 0.982 78 G CA -0.048 44.969 45.100 -0.138 0.000 0.641 78 G HN 1.216 nan 8.290 nan 0.000 0.527 79 A N 0.038 122.691 122.820 -0.279 0.000 2.477 79 A HA 0.643 4.965 4.320 0.003 0.000 0.246 79 A C 0.321 177.852 177.584 -0.088 0.000 1.078 79 A CA 0.560 52.351 52.037 -0.410 0.000 0.770 79 A CB 0.199 18.540 19.000 -1.099 0.000 1.011 79 A HN 0.891 nan 8.150 nan 0.000 0.494 80 I N 2.080 122.742 120.570 0.154 0.000 2.582 80 I HA 0.452 4.624 4.170 0.003 0.000 0.292 80 I C -0.154 176.235 176.117 0.454 0.000 1.066 80 I CA -0.594 60.889 61.300 0.306 0.000 1.053 80 I CB 2.327 40.418 38.000 0.152 0.000 1.241 80 I HN 0.888 nan 8.210 nan 0.000 0.421 81 K N 5.355 125.969 120.400 0.358 0.000 2.512 81 K HA 0.819 5.141 4.320 0.003 0.000 0.263 81 K C -1.347 175.293 176.600 0.066 0.000 0.966 81 K CA -1.166 55.202 56.287 0.136 0.000 0.851 81 K CB 2.584 35.014 32.500 -0.117 0.000 1.395 81 K HN 0.473 nan 8.250 nan 0.000 0.440 82 R N 0.074 120.517 120.500 -0.095 0.000 2.837 82 R HA 0.772 5.114 4.340 0.003 0.000 0.271 82 R C -0.746 175.198 176.300 -0.593 0.000 0.993 82 R CA -0.919 54.975 56.100 -0.343 0.000 0.931 82 R CB 2.413 32.581 30.300 -0.221 0.000 1.206 82 R HN 0.964 nan 8.270 nan 0.000 0.474 83 G N -0.288 107.836 108.800 -1.127 0.000 2.428 83 G HA2 0.376 4.338 3.960 0.003 0.000 0.305 83 G HA3 0.376 4.338 3.960 0.003 0.000 0.305 83 G C -1.412 173.134 174.900 -0.590 0.000 1.260 83 G CA -0.457 44.200 45.100 -0.738 0.000 0.853 83 G HN 0.581 nan 8.290 nan 0.000 0.480 84 T N -1.391 113.096 114.554 -0.112 0.000 2.893 84 T HA 0.740 5.091 4.350 0.003 0.000 0.291 84 T C -0.402 174.428 174.700 0.217 0.000 1.028 84 T CA -0.706 61.426 62.100 0.053 0.000 0.995 84 T CB 1.725 70.589 68.868 -0.006 0.000 1.051 84 T HN 0.533 nan 8.240 nan 0.000 0.470 85 L N 2.734 124.056 121.223 0.166 0.000 2.307 85 L HA 0.557 4.899 4.340 0.003 0.000 0.282 85 L C 0.022 176.969 176.870 0.129 0.000 1.051 85 L CA -1.082 53.824 54.840 0.110 0.000 0.804 85 L CB 1.273 43.338 42.059 0.010 0.000 1.197 85 L HN 0.445 nan 8.230 nan 0.000 0.431 86 M N 3.941 123.622 119.600 0.135 0.000 2.472 86 M HA 0.484 4.965 4.480 0.003 0.000 0.331 86 M C -2.433 173.938 176.300 0.118 0.000 1.170 86 M CA -3.144 52.234 55.300 0.131 0.000 1.009 86 M CB 1.060 33.700 32.600 0.066 0.000 1.672 86 M HN 0.198 nan 8.290 nan 0.000 0.453 87 P HA 0.433 nan 4.420 nan 0.000 0.275 87 P C -1.126 176.026 177.300 -0.247 0.000 1.227 87 P CA -0.186 62.822 63.100 -0.153 0.000 0.781 87 P CB 0.740 32.411 31.700 -0.049 0.000 0.906 88 M N 1.330 120.638 119.600 -0.486 0.000 2.949 88 M HA 0.594 5.076 4.480 0.003 0.000 0.270 88 M C -2.013 173.867 176.300 -0.701 0.000 1.221 88 M CA -1.179 53.836 55.300 -0.475 0.000 0.818 88 M CB 1.880 34.277 32.600 -0.340 0.000 1.635 88 M HN 0.062 nan 8.290 nan 0.000 0.492 89 V N 0.955 120.582 119.914 -0.479 0.000 2.735 89 V HA 0.990 5.112 4.120 0.003 0.000 0.310 89 V C -0.861 175.101 176.094 -0.219 0.000 1.061 89 V CA 0.054 62.107 62.300 -0.413 0.000 0.913 89 V CB 1.778 33.402 31.823 -0.332 0.000 1.005 89 V HN 1.193 nan 8.190 nan 0.000 0.428 90 A N 3.649 126.405 122.820 -0.107 0.000 2.392 90 A HA 0.652 4.973 4.320 0.003 0.000 0.283 90 A C 0.701 178.252 177.584 -0.055 0.000 1.197 90 A CA 0.183 52.206 52.037 -0.024 0.000 0.895 90 A CB 0.967 20.014 19.000 0.078 0.000 1.400 90 A HN 0.939 nan 8.150 nan 0.000 0.461 91 D N -0.423 119.949 120.400 -0.046 0.000 2.310 91 D HA -0.141 4.501 4.640 0.003 0.000 0.212 91 D C 0.375 176.646 176.300 -0.048 0.000 0.965 91 D CA 1.405 55.375 54.000 -0.050 0.000 0.879 91 D CB -0.154 40.620 40.800 -0.044 0.000 0.921 91 D HN 0.529 nan 8.370 nan 0.000 0.510 92 D N -0.658 119.717 120.400 -0.042 0.000 2.368 92 D HA 0.306 4.948 4.640 0.003 0.000 0.218 92 D C 1.055 177.328 176.300 -0.045 0.000 1.112 92 D CA 0.093 54.069 54.000 -0.039 0.000 0.834 92 D CB 0.241 41.020 40.800 -0.036 0.000 0.953 92 D HN 0.330 nan 8.370 nan 0.000 0.505 93 G N 1.002 109.756 108.800 -0.076 0.000 2.408 93 G HA2 -0.021 3.941 3.960 0.003 0.000 0.682 93 G HA3 -0.021 3.941 3.960 0.003 0.000 0.682 93 G C -3.109 171.634 174.900 -0.261 0.000 1.303 93 G CA -0.785 44.226 45.100 -0.147 0.000 0.966 93 G HN 0.081 nan 8.290 nan 0.000 0.560 94 P HA 0.374 nan 4.420 nan 0.000 0.274 94 P C -0.485 176.174 177.300 -1.068 0.000 1.231 94 P CA 0.324 62.764 63.100 -1.099 0.000 0.790 94 P CB 0.966 31.559 31.700 -1.846 0.000 0.951 95 H N -0.668 117.877 119.070 -0.874 0.000 2.905 95 H HA 0.387 4.945 4.556 0.003 0.000 0.280 95 H C -1.455 173.684 175.328 -0.314 0.000 1.445 95 H CA -0.773 55.049 56.048 -0.377 0.000 1.165 95 H CB 0.178 29.868 29.762 -0.120 0.000 1.857 95 H HN 0.254 nan 8.280 nan 0.000 0.567 96 Y N -0.515 119.920 120.300 0.226 0.000 2.377 96 Y HA 0.630 5.181 4.550 0.002 0.000 0.339 96 Y C 0.697 176.662 175.900 0.108 0.000 1.011 96 Y CA -0.013 58.143 58.100 0.093 0.000 1.093 96 Y CB 2.339 40.802 38.460 0.006 0.000 1.201 96 Y HN 0.981 nan 8.280 nan 0.000 0.455 97 G N 0.383 109.284 108.800 0.169 0.000 2.684 97 G HA2 0.797 4.759 3.960 0.003 0.000 0.290 97 G HA3 0.797 4.759 3.960 0.003 0.000 0.290 97 G C -2.032 172.796 174.900 -0.120 0.000 1.425 97 G CA -0.729 44.345 45.100 -0.043 0.000 0.822 97 G HN 0.826 nan 8.290 nan 0.000 0.482 98 A N 0.415 123.017 122.820 -0.364 0.000 2.566 98 A HA 0.707 5.029 4.320 0.003 0.000 0.297 98 A C -1.071 176.408 177.584 -0.175 0.000 1.059 98 A CA -0.838 51.108 52.037 -0.152 0.000 0.691 98 A CB 1.448 20.422 19.000 -0.044 0.000 1.282 98 A HN 0.514 nan 8.150 nan 0.000 0.401 99 N N 0.872 119.616 118.700 0.073 0.000 2.520 99 N HA 0.551 5.292 4.740 0.003 0.000 0.273 99 N C -0.779 174.726 175.510 -0.007 0.000 1.155 99 N CA 0.332 53.438 53.050 0.094 0.000 0.967 99 N CB 0.816 39.378 38.487 0.125 0.000 1.092 99 N HN 0.577 nan 8.380 nan 0.000 0.457 100 I N 0.915 121.451 120.570 -0.057 0.000 2.533 100 I HA 0.345 4.517 4.170 0.003 0.000 0.290 100 I C -0.111 175.937 176.117 -0.116 0.000 1.056 100 I CA -1.121 60.112 61.300 -0.111 0.000 1.057 100 I CB 1.929 39.802 38.000 -0.211 0.000 1.240 100 I HN 0.377 nan 8.210 nan 0.000 0.423 101 A N 7.042 129.796 122.820 -0.109 0.000 2.409 101 A HA 0.570 4.892 4.320 0.003 0.000 0.262 101 A C 0.406 177.902 177.584 -0.146 0.000 1.113 101 A CA -0.093 51.892 52.037 -0.087 0.000 0.790 101 A CB 0.583 19.552 19.000 -0.052 0.000 1.046 101 A HN 0.751 nan 8.150 nan 0.000 0.496 102 M N 1.205 120.756 119.600 -0.082 0.000 3.033 102 M HA 0.140 4.622 4.480 0.003 0.000 0.178 102 M C 1.550 177.935 176.300 0.141 0.000 1.565 102 M CA 0.601 55.872 55.300 -0.048 0.000 1.488 102 M CB -1.659 30.798 32.600 -0.239 0.000 0.877 102 M HN 0.791 nan 8.290 nan 0.000 0.542 103 E N 1.141 121.447 120.200 0.177 0.000 2.118 103 E HA -0.155 4.197 4.350 0.003 0.000 0.195 103 E C 1.784 178.459 176.600 0.124 0.000 0.992 103 E CA 1.404 57.907 56.400 0.172 0.000 0.804 103 E CB -0.267 29.529 29.700 0.161 0.000 0.741 103 E HN 0.356 nan 8.360 nan 0.000 0.458 104 K N 0.520 120.976 120.400 0.093 0.000 2.360 104 K HA -0.086 4.236 4.320 0.003 0.000 0.201 104 K C 0.283 176.927 176.600 0.074 0.000 1.046 104 K CA 0.622 56.950 56.287 0.069 0.000 0.945 104 K CB 0.050 32.578 32.500 0.046 0.000 0.750 104 K HN 0.047 nan 8.250 nan 0.000 0.464 105 D N 1.258 121.718 120.400 0.099 0.000 2.393 105 D HA 0.014 4.656 4.640 0.003 0.000 0.232 105 D C 0.320 176.729 176.300 0.181 0.000 1.192 105 D CA 0.100 54.175 54.000 0.125 0.000 0.882 105 D CB 0.707 41.569 40.800 0.105 0.000 1.038 105 D HN -0.162 nan 8.370 nan 0.000 0.499 106 K N 2.632 123.105 120.400 0.121 0.000 2.444 106 K HA 0.035 4.356 4.320 0.003 0.000 0.193 106 K C 0.976 177.637 176.600 0.103 0.000 1.024 106 K CA 0.144 56.492 56.287 0.102 0.000 1.077 106 K CB 0.413 32.953 32.500 0.067 0.000 0.833 106 K HN 0.424 nan 8.250 nan 0.000 0.517 107 K N 0.575 121.060 120.400 0.141 0.000 2.487 107 K HA 0.065 4.387 4.320 0.003 0.000 0.192 107 K C 0.855 177.551 176.600 0.160 0.000 1.027 107 K CA 0.072 56.439 56.287 0.134 0.000 1.054 107 K CB 0.584 33.163 32.500 0.132 0.000 0.824 107 K HN 0.103 nan 8.250 nan 0.000 0.510 108 G N -0.388 108.517 108.800 0.176 0.000 2.550 108 G HA2 0.374 4.336 3.960 0.003 0.000 0.293 108 G HA3 0.374 4.336 3.960 0.003 0.000 0.293 108 G C -1.278 173.499 174.900 -0.205 0.000 1.402 108 G CA -0.785 44.272 45.100 -0.072 0.000 0.784 108 G HN -0.005 nan 8.290 nan 0.000 0.482 109 G N -0.431 108.080 108.800 -0.482 0.000 3.058 109 G HA2 0.495 4.457 3.960 0.003 0.000 0.316 109 G HA3 0.495 4.457 3.960 0.003 0.000 0.316 109 G C -0.693 173.989 174.900 -0.364 0.000 0.951 109 G CA -0.267 44.654 45.100 -0.298 0.000 1.535 109 G HN 0.285 nan 8.290 nan 0.000 0.500 110 F N 1.943 121.957 119.950 0.107 0.000 2.942 110 F HA 0.377 4.907 4.527 0.004 0.000 0.324 110 F C 1.348 177.285 175.800 0.228 0.000 1.265 110 F CA -0.978 57.132 58.000 0.184 0.000 1.255 110 F CB 0.948 40.007 39.000 0.099 0.000 1.048 110 F HN 0.407 nan 8.300 nan 0.000 0.512 111 G N -0.183 108.822 108.800 0.342 0.000 2.537 111 G HA2 0.449 4.411 3.960 0.003 0.000 0.297 111 G HA3 0.449 4.411 3.960 0.003 0.000 0.297 111 G C -0.360 174.823 174.900 0.470 0.000 1.310 111 G CA -0.650 44.653 45.100 0.339 0.000 1.027 111 G HN -0.066 nan 8.290 nan 0.000 0.505 112 V N 0.397 120.488 119.914 0.295 0.000 2.720 112 V HA 0.455 4.577 4.120 0.003 0.000 0.307 112 V C 1.188 177.403 176.094 0.202 0.000 1.071 112 V CA 1.734 64.132 62.300 0.162 0.000 1.199 112 V CB 0.123 31.912 31.823 -0.057 0.000 0.900 112 V HN 1.518 nan 8.190 nan 0.000 0.494 113 G N 4.603 113.546 108.800 0.238 0.000 2.351 113 G HA2 0.053 4.015 3.960 0.003 0.000 0.279 113 G HA3 0.053 4.015 3.960 0.003 0.000 0.279 113 G C -1.286 173.666 174.900 0.086 0.000 1.297 113 G CA -0.847 44.313 45.100 0.101 0.000 0.886 113 G HN 0.519 nan 8.290 nan 0.000 0.493 114 N N 0.325 118.957 118.700 -0.113 0.000 2.434 114 N HA 0.570 5.311 4.740 0.003 0.000 0.272 114 N C -1.478 173.804 175.510 -0.380 0.000 1.040 114 N CA 0.169 53.131 53.050 -0.148 0.000 0.956 114 N CB 1.400 39.817 38.487 -0.117 0.000 1.108 114 N HN 0.373 nan 8.380 nan 0.000 0.481 115 Y N 0.261 120.347 120.300 -0.356 0.000 2.485 115 Y HA 0.296 4.848 4.550 0.003 0.000 0.345 115 Y C 0.280 176.066 175.900 -0.189 0.000 0.998 115 Y CA -0.780 57.097 58.100 -0.372 0.000 1.059 115 Y CB 1.841 39.821 38.460 -0.799 0.000 1.234 115 Y HN 0.316 nan 8.280 nan 0.000 0.461 116 E N 2.540 122.797 120.200 0.094 0.000 2.158 116 E HA 0.439 4.791 4.350 0.003 0.000 0.271 116 E C -1.640 175.104 176.600 0.241 0.000 0.911 116 E CA -0.946 55.545 56.400 0.153 0.000 0.767 116 E CB 2.215 31.963 29.700 0.080 0.000 1.120 116 E HN 0.333 nan 8.360 nan 0.000 0.405 117 L N 2.493 123.881 121.223 0.274 0.000 2.322 117 L HA 0.467 4.809 4.340 0.003 0.000 0.281 117 L C -0.951 175.950 176.870 0.051 0.000 1.014 117 L CA 0.041 54.998 54.840 0.195 0.000 0.815 117 L CB 1.900 44.034 42.059 0.125 0.000 1.247 117 L HN 0.380 nan 8.230 nan 0.000 0.421 118 T N 5.167 119.735 114.554 0.023 0.000 2.824 118 T HA 0.572 4.924 4.350 0.003 0.000 0.282 118 T C -0.893 173.761 174.700 -0.076 0.000 0.993 118 T CA -0.099 61.915 62.100 -0.144 0.000 0.967 118 T CB 0.639 69.386 68.868 -0.202 0.000 0.960 118 T HN 0.200 nan 8.240 nan 0.000 0.441 119 F N 2.260 122.114 119.950 -0.160 0.000 2.421 119 F HA 0.501 5.029 4.527 0.003 0.000 0.337 119 F C -0.332 175.196 175.800 -0.453 0.000 1.105 119 F CA -1.955 55.953 58.000 -0.153 0.000 1.049 119 F CB 0.761 39.715 39.000 -0.076 0.000 1.139 119 F HN 0.500 nan 8.300 nan 0.000 0.479 120 Y N 3.753 124.091 120.300 0.063 0.000 2.369 120 Y HA 0.552 5.104 4.550 0.003 0.000 0.337 120 Y C -0.065 175.719 175.900 -0.193 0.000 0.961 120 Y CA -0.617 57.430 58.100 -0.089 0.000 1.186 120 Y CB 0.911 39.345 38.460 -0.042 0.000 1.139 120 Y HN 0.324 nan 8.280 nan 0.000 0.494 121 I N 3.086 123.485 120.570 -0.285 0.000 2.362 121 I HA 0.410 4.581 4.170 0.003 0.000 0.289 121 I C -0.353 175.720 176.117 -0.074 0.000 0.994 121 I CA -0.339 60.752 61.300 -0.349 0.000 1.158 121 I CB 1.503 39.054 38.000 -0.749 0.000 1.315 121 I HN 0.485 nan 8.210 nan 0.000 0.451 122 S N 4.343 120.056 115.700 0.021 0.000 2.568 122 S HA 0.415 4.887 4.470 0.003 0.000 0.302 122 S C -0.402 174.182 174.600 -0.028 0.000 1.082 122 S CA -0.865 57.387 58.200 0.088 0.000 1.009 122 S CB 1.685 64.874 63.200 -0.019 0.000 1.069 122 S HN 0.760 nan 8.310 nan 0.000 0.500 123 N N 1.161 119.657 118.700 -0.339 0.000 2.381 123 N HA 0.279 5.021 4.740 0.003 0.000 0.254 123 N C -2.453 172.610 175.510 -0.745 0.000 1.264 123 N CA -1.414 51.100 53.050 -0.893 0.000 0.942 123 N CB -0.345 37.229 38.487 -1.523 0.000 1.190 123 N HN 0.098 nan 8.380 nan 0.000 0.495 124 P HA -0.137 nan 4.420 nan 0.000 0.222 124 P C 0.784 177.888 177.300 -0.326 0.000 1.147 124 P CA 1.125 63.854 63.100 -0.619 0.000 0.790 124 P CB 0.108 31.324 31.700 -0.806 0.000 0.780 125 E N 0.340 120.283 120.200 -0.429 0.000 2.268 125 E HA -0.208 4.144 4.350 0.003 0.000 0.195 125 E C 1.940 178.478 176.600 -0.104 0.000 0.995 125 E CA 0.813 57.126 56.400 -0.145 0.000 0.836 125 E CB -0.234 29.419 29.700 -0.078 0.000 0.763 125 E HN 0.074 nan 8.360 nan 0.000 0.491 126 K N 0.137 120.446 120.400 -0.152 0.000 2.209 126 K HA -0.164 4.158 4.320 0.003 0.000 0.204 126 K C 1.460 178.035 176.600 -0.041 0.000 1.048 126 K CA 1.349 57.584 56.287 -0.087 0.000 0.940 126 K CB 0.137 32.578 32.500 -0.098 0.000 0.729 126 K HN 0.184 nan 8.250 nan 0.000 0.451 127 Q N -1.376 118.408 119.800 -0.026 0.000 2.220 127 Q HA 0.133 4.475 4.340 0.003 0.000 0.205 127 Q C 0.379 176.401 176.000 0.038 0.000 0.865 127 Q CA 0.345 56.172 55.803 0.040 0.000 0.960 127 Q CB 1.272 30.085 28.738 0.125 0.000 1.097 127 Q HN 0.547 nan 8.270 nan 0.000 0.493 128 G N 1.152 109.955 108.800 0.005 0.000 2.175 128 G HA2 -0.302 3.660 3.960 0.003 0.000 0.244 128 G HA3 -0.302 3.660 3.960 0.003 0.000 0.244 128 G C -0.168 174.713 174.900 -0.031 0.000 0.982 128 G CA -0.363 44.732 45.100 -0.008 0.000 0.641 128 G HN 0.418 nan 8.290 nan 0.000 0.527 129 F N 2.394 122.212 119.950 -0.219 0.000 2.538 129 F HA 0.531 5.060 4.527 0.003 0.000 0.371 129 F C 1.020 176.796 175.800 -0.041 0.000 1.087 129 F CA 0.738 58.585 58.000 -0.255 0.000 1.250 129 F CB 0.716 39.492 39.000 -0.373 0.000 1.110 129 F HN 0.237 nan 8.300 nan 0.000 0.570 130 G N 5.116 113.639 108.800 -0.462 0.000 2.491 130 G HA2 0.638 4.599 3.960 0.003 0.000 0.327 130 G HA3 0.638 4.599 3.960 0.003 0.000 0.327 130 G C -1.558 173.286 174.900 -0.093 0.000 1.189 130 G CA -1.106 43.890 45.100 -0.173 0.000 0.956 130 G HN 0.916 nan 8.290 nan 0.000 0.491 131 R N -0.623 119.923 120.500 0.077 0.000 2.604 131 R HA 0.377 4.719 4.340 0.003 0.000 0.281 131 R C -1.153 175.231 176.300 0.139 0.000 1.020 131 R CA -0.870 55.292 56.100 0.103 0.000 0.899 131 R CB 1.159 31.516 30.300 0.094 0.000 1.205 131 R HN 0.663 nan 8.270 nan 0.000 0.450 132 H N 1.568 120.599 119.070 -0.065 0.000 2.764 132 H HA 0.133 4.691 4.556 0.003 0.000 0.341 132 H C 0.863 176.156 175.328 -0.058 0.000 1.072 132 H CA -0.112 55.899 56.048 -0.060 0.000 1.444 132 H CB 2.048 31.772 29.762 -0.063 0.000 1.458 132 H HN 0.560 nan 8.280 nan 0.000 0.572 133 V N -0.542 119.402 119.914 0.050 0.000 3.398 133 V HA 0.021 4.143 4.120 0.003 0.000 0.298 133 V C 0.517 176.609 176.094 -0.003 0.000 1.496 133 V CA -0.453 61.853 62.300 0.009 0.000 1.044 133 V CB 0.370 32.192 31.823 -0.002 0.000 0.880 133 V HN 0.712 nan 8.190 nan 0.000 0.443 134 D N 0.818 121.214 120.400 -0.006 0.000 2.382 134 D HA -0.064 4.577 4.640 0.003 0.000 0.240 134 D C 0.901 177.200 176.300 -0.002 0.000 1.146 134 D CA 0.239 54.231 54.000 -0.013 0.000 0.897 134 D CB 1.994 42.777 40.800 -0.029 0.000 1.197 134 D HN 0.422 nan 8.370 nan 0.000 0.432 135 E N 0.296 120.491 120.200 -0.008 0.000 2.085 135 E HA -0.296 4.055 4.350 0.003 0.000 0.194 135 E C 1.551 178.149 176.600 -0.003 0.000 0.994 135 E CA 1.351 57.747 56.400 -0.007 0.000 0.801 135 E CB 0.112 29.806 29.700 -0.009 0.000 0.743 135 E HN 0.546 nan 8.360 nan 0.000 0.453 136 E N -0.305 119.895 120.200 0.000 0.000 2.072 136 E HA -0.112 4.240 4.350 0.003 0.000 0.190 136 E C 1.683 178.290 176.600 0.012 0.000 0.982 136 E CA 1.997 58.399 56.400 0.003 0.000 0.803 136 E CB 0.010 29.713 29.700 0.004 0.000 0.755 136 E HN 0.337 nan 8.360 nan 0.000 0.453 137 T N -3.365 111.210 114.554 0.035 0.000 3.043 137 T HA 0.421 4.772 4.350 0.003 0.000 0.272 137 T C 0.754 175.484 174.700 0.050 0.000 0.990 137 T CA -0.063 62.071 62.100 0.056 0.000 0.897 137 T CB 0.392 69.353 68.868 0.155 0.000 1.111 137 T HN 0.140 nan 8.240 nan 0.000 0.529 138 G N 1.456 110.278 108.800 0.037 0.000 2.562 138 G HA2 0.587 4.549 3.960 0.003 0.000 0.275 138 G HA3 0.587 4.549 3.960 0.003 0.000 0.275 138 G C -0.255 174.624 174.900 -0.035 0.000 1.196 138 G CA -0.057 45.057 45.100 0.024 0.000 0.908 138 G HN 0.947 nan 8.290 nan 0.000 0.524 139 V N -2.350 117.526 119.914 -0.064 0.000 3.158 139 V HA 0.958 5.080 4.120 0.003 0.000 0.311 139 V C 0.693 176.707 176.094 -0.134 0.000 1.181 139 V CA -0.380 61.853 62.300 -0.111 0.000 1.054 139 V CB 1.242 32.968 31.823 -0.161 0.000 1.085 139 V HN 1.172 nan 8.190 nan 0.000 0.446 140 G N 0.130 108.837 108.800 -0.155 0.000 2.634 140 G HA2 0.361 4.323 3.960 0.003 0.000 0.255 140 G HA3 0.361 4.323 3.960 0.003 0.000 0.255 140 G C -0.306 174.460 174.900 -0.223 0.000 1.205 140 G CA -0.538 44.476 45.100 -0.143 0.000 0.884 140 G HN 1.066 nan 8.290 nan 0.000 0.549 141 K N -0.454 119.866 120.400 -0.134 0.000 2.355 141 K HA 0.060 4.382 4.320 0.003 0.000 0.270 141 K C -0.429 176.104 176.600 -0.112 0.000 1.003 141 K CA -0.344 55.881 56.287 -0.103 0.000 0.957 141 K CB 0.445 32.940 32.500 -0.008 0.000 0.939 141 K HN 0.502 nan 8.250 nan 0.000 0.482 142 W N 3.942 125.229 121.300 -0.022 0.000 2.150 142 W HA 0.119 4.782 4.660 0.005 0.000 0.341 142 W C 0.354 176.817 176.519 -0.094 0.000 1.276 142 W CA -0.986 56.285 57.345 -0.124 0.000 1.238 142 W CB 0.236 29.522 29.460 -0.289 0.000 1.128 142 W HN 0.383 nan 8.180 nan 0.000 0.581 143 F N 0.626 120.796 119.950 0.367 0.000 2.595 143 F HA 0.134 4.662 4.527 0.002 0.000 0.359 143 F C 0.671 176.599 175.800 0.213 0.000 1.147 143 F CA -0.884 57.239 58.000 0.205 0.000 1.341 143 F CB 0.146 39.226 39.000 0.134 0.000 1.104 143 F HN 0.257 nan 8.300 nan 0.000 0.603 144 E N 2.373 122.790 120.200 0.362 0.000 2.371 144 E HA 0.255 4.607 4.350 0.003 0.000 0.257 144 E C -2.255 174.631 176.600 0.476 0.000 1.134 144 E CA -1.977 54.597 56.400 0.290 0.000 0.919 144 E CB -0.087 29.732 29.700 0.198 0.000 1.025 144 E HN 0.403 nan 8.360 nan 0.000 0.438 145 P HA 0.026 nan 4.420 nan 0.000 0.267 145 P C -0.663 176.882 177.300 0.408 0.000 1.200 145 P CA 0.454 63.767 63.100 0.355 0.000 0.772 145 P CB 0.171 31.980 31.700 0.183 0.000 0.855 146 F N -0.665 119.369 119.950 0.140 0.000 2.685 146 F HA 0.736 5.266 4.527 0.004 0.000 0.315 146 F C -1.155 174.652 175.800 0.010 0.000 1.126 146 F CA -1.381 56.651 58.000 0.053 0.000 0.950 146 F CB 1.553 40.547 39.000 -0.009 0.000 1.360 146 F HN 0.005 nan 8.300 nan 0.000 0.469 147 K N 1.591 121.968 120.400 -0.038 0.000 2.316 147 K HA 0.758 5.080 4.320 0.003 0.000 0.251 147 K C -1.457 175.069 176.600 -0.123 0.000 0.934 147 K CA -1.130 55.009 56.287 -0.246 0.000 0.802 147 K CB 2.777 35.130 32.500 -0.244 0.000 1.171 147 K HN 0.716 nan 8.250 nan 0.000 0.426 148 V N -1.445 118.338 119.914 -0.219 0.000 2.823 148 V HA 0.597 4.719 4.120 0.003 0.000 0.312 148 V C -1.171 174.691 176.094 -0.385 0.000 1.072 148 V CA -0.864 61.297 62.300 -0.231 0.000 0.937 148 V CB 2.059 33.779 31.823 -0.172 0.000 1.013 148 V HN 0.652 nan 8.190 nan 0.000 0.430 149 D N 2.465 122.596 120.400 -0.447 0.000 2.498 149 D HA 0.596 5.238 4.640 0.003 0.000 0.247 149 D C -1.460 174.558 176.300 -0.469 0.000 1.070 149 D CA 0.062 53.860 54.000 -0.337 0.000 0.842 149 D CB 2.437 43.133 40.800 -0.172 0.000 1.361 149 D HN 0.665 nan 8.370 nan 0.000 0.484 150 Y N 0.026 120.269 120.300 -0.095 0.000 2.545 150 Y HA 0.412 4.963 4.550 0.003 0.000 0.348 150 Y C 0.319 176.274 175.900 0.092 0.000 1.002 150 Y CA -0.947 57.140 58.100 -0.022 0.000 1.039 150 Y CB 2.264 40.675 38.460 -0.081 0.000 1.271 150 Y HN -0.096 nan 8.280 nan 0.000 0.467 151 K N 2.614 123.195 120.400 0.302 0.000 2.324 151 K HA 0.685 5.007 4.320 0.003 0.000 0.253 151 K C -1.633 175.201 176.600 0.391 0.000 0.932 151 K CA -0.721 55.730 56.287 0.272 0.000 0.799 151 K CB 2.080 34.666 32.500 0.143 0.000 1.154 151 K HN 0.572 nan 8.250 nan 0.000 0.425 152 F N -0.876 119.163 119.950 0.148 0.000 2.668 152 F HA 0.478 5.006 4.527 0.002 0.000 0.309 152 F C -1.398 174.525 175.800 0.206 0.000 1.117 152 F CA -1.285 56.809 58.000 0.157 0.000 0.951 152 F CB 1.236 40.326 39.000 0.150 0.000 1.323 152 F HN 0.187 nan 8.300 nan 0.000 0.451 153 K N 2.357 122.894 120.400 0.228 0.000 2.253 153 K HA 0.288 4.610 4.320 0.003 0.000 0.277 153 K C -1.681 175.081 176.600 0.271 0.000 1.053 153 K CA -0.718 55.651 56.287 0.137 0.000 0.892 153 K CB 0.621 33.197 32.500 0.126 0.000 1.102 153 K HN 0.758 nan 8.250 nan 0.000 0.469 154 Y N 3.861 124.166 120.300 0.009 0.000 2.393 154 Y HA 0.071 4.623 4.550 0.004 0.000 0.338 154 Y C 0.618 176.582 175.900 0.105 0.000 1.029 154 Y CA 0.078 58.197 58.100 0.031 0.000 1.239 154 Y CB 0.951 39.210 38.460 -0.336 0.000 1.170 154 Y HN 0.677 nan 8.280 nan 0.000 0.515 155 T N 2.181 116.546 114.554 -0.316 0.000 3.129 155 T HA 0.589 4.941 4.350 0.003 0.000 0.267 155 T C 0.581 174.995 174.700 -0.476 0.000 1.018 155 T CA 0.072 61.996 62.100 -0.294 0.000 0.903 155 T CB -0.674 68.164 68.868 -0.050 0.000 1.067 155 T HN 1.344 nan 8.240 nan 0.000 0.549 156 G N 1.070 109.196 108.800 -1.124 0.000 2.603 156 G HA2 -0.005 3.957 3.960 0.003 0.000 0.686 156 G HA3 -0.005 3.957 3.960 0.003 0.000 0.686 156 G C -0.473 174.400 174.900 -0.044 0.000 1.286 156 G CA -0.734 44.009 45.100 -0.595 0.000 0.871 156 G HN 0.407 nan 8.290 nan 0.000 0.568 157 T N 3.199 117.837 114.554 0.140 0.000 2.871 157 T HA 0.413 4.764 4.350 0.003 0.000 0.296 157 T C -1.858 172.931 174.700 0.147 0.000 0.998 157 T CA 0.425 62.650 62.100 0.209 0.000 1.162 157 T CB 0.646 69.601 68.868 0.145 0.000 0.947 157 T HN 0.529 nan 8.240 nan 0.000 0.536 158 P HA 0.225 nan 4.420 nan 0.000 0.268 158 P C -0.142 177.181 177.300 0.039 0.000 1.204 158 P CA -0.212 62.930 63.100 0.069 0.000 0.768 158 P CB 0.488 32.197 31.700 0.015 0.000 0.842 159 K N 0.000 120.410 120.400 0.017 0.000 2.780 159 K HA 0.000 4.322 4.320 0.003 0.000 0.191 159 K CA 0.000 56.293 56.287 0.010 0.000 0.838 159 K CB 0.000 32.509 32.500 0.015 0.000 1.064 159 K HN 0.000 nan 8.250 nan 0.000 0.543