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 1qjb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDKNELVQKA KLAEQAERYD DMAACMKSVT EQGAELSNEE RNLLSVAYKN DATA SEQUENCE VVGARRSSWR VVSSIEQKTE GAEKKQQMAR EYREKIETEL RDICNDVLSL DATA SEQUENCE LEKFLIPNAS QAESKVFYLK MKGDYYRYLA EVAAGDDKKG IVDQSQQAYQ DATA SEQUENCE EAFEISKKEM QPTHPIRLGL ALNFSVFYYE ILNSPEKACS LAKTAFDEAI DATA SEQUENCE AELDTLSEES YKDSTLIMQL LRDNLTLWTS DT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.291 176.300 -0.015 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.593 32.600 -0.011 0.000 1.302 2 D N 1.087 121.479 120.400 -0.013 0.000 2.382 2 D HA 0.179 4.819 4.640 -0.000 0.000 0.240 2 D C 0.180 176.470 176.300 -0.016 0.000 1.146 2 D CA 0.414 54.406 54.000 -0.013 0.000 0.897 2 D CB 1.440 42.234 40.800 -0.010 0.000 1.197 2 D HN 0.638 nan 8.370 nan 0.000 0.432 3 K N 1.589 121.979 120.400 -0.018 0.000 2.116 3 K HA -0.044 4.276 4.320 -0.000 0.000 0.203 3 K C 1.405 177.996 176.600 -0.015 0.000 1.052 3 K CA 0.424 56.699 56.287 -0.021 0.000 0.952 3 K CB 0.161 32.646 32.500 -0.024 0.000 0.729 3 K HN 0.341 nan 8.250 nan 0.000 0.446 4 N N 1.078 119.771 118.700 -0.011 0.000 2.381 4 N HA -0.131 4.609 4.740 -0.000 0.000 0.182 4 N C 1.221 176.726 175.510 -0.009 0.000 1.025 4 N CA 0.927 53.972 53.050 -0.009 0.000 0.888 4 N CB 0.171 38.654 38.487 -0.007 0.000 0.965 4 N HN 0.344 nan 8.380 nan 0.000 0.438 5 E N 0.474 120.669 120.200 -0.010 0.000 2.033 5 E HA 0.027 4.377 4.350 -0.000 0.000 0.189 5 E C 2.025 178.619 176.600 -0.011 0.000 0.979 5 E CA 0.255 56.649 56.400 -0.010 0.000 0.802 5 E CB 0.008 29.701 29.700 -0.010 0.000 0.763 5 E HN 0.224 nan 8.360 nan 0.000 0.449 6 L N 0.785 122.000 121.223 -0.013 0.000 2.042 6 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 6 L C 2.473 179.337 176.870 -0.010 0.000 1.076 6 L CA 0.826 55.657 54.840 -0.014 0.000 0.749 6 L CB -0.248 41.800 42.059 -0.018 0.000 0.893 6 L HN 0.065 nan 8.230 nan 0.000 0.432 7 V N -0.784 119.125 119.914 -0.008 0.000 2.427 7 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 7 V C 2.391 178.483 176.094 -0.003 0.000 1.051 7 V CA 1.509 63.807 62.300 -0.003 0.000 1.048 7 V CB -0.334 31.488 31.823 -0.002 0.000 0.666 7 V HN 0.490 nan 8.190 nan 0.000 0.456 8 Q N -0.255 119.541 119.800 -0.006 0.000 2.050 8 Q HA -0.245 4.095 4.340 -0.000 0.000 0.202 8 Q C 2.421 178.415 176.000 -0.010 0.000 0.980 8 Q CA 1.710 57.509 55.803 -0.007 0.000 0.840 8 Q CB -0.224 28.509 28.738 -0.008 0.000 0.898 8 Q HN 0.514 nan 8.270 nan 0.000 0.424 9 K N 0.308 120.701 120.400 -0.013 0.000 2.147 9 K HA -0.129 4.191 4.320 -0.000 0.000 0.205 9 K C 1.955 178.542 176.600 -0.021 0.000 1.049 9 K CA 0.992 57.268 56.287 -0.018 0.000 0.936 9 K CB -0.057 32.432 32.500 -0.019 0.000 0.722 9 K HN 0.156 nan 8.250 nan 0.000 0.446 10 A N 1.574 124.386 122.820 -0.014 0.000 1.902 10 A HA -0.177 4.142 4.320 -0.000 0.000 0.217 10 A C 1.874 179.452 177.584 -0.009 0.000 1.181 10 A CA 1.629 53.660 52.037 -0.010 0.000 0.623 10 A CB -0.277 18.728 19.000 0.008 0.000 0.818 10 A HN 0.314 nan 8.150 nan 0.000 0.443 11 K N -0.449 119.949 120.400 -0.004 0.000 2.097 11 K HA 0.044 4.364 4.320 -0.000 0.000 0.205 11 K C 1.879 178.468 176.600 -0.019 0.000 1.050 11 K CA 1.107 57.393 56.287 -0.001 0.000 0.938 11 K CB -0.320 32.182 32.500 0.003 0.000 0.718 11 K HN 0.421 nan 8.250 nan 0.000 0.442 12 L N 0.631 121.838 121.223 -0.026 0.000 2.017 12 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 12 L C 2.530 179.363 176.870 -0.063 0.000 1.073 12 L CA 1.151 55.969 54.840 -0.037 0.000 0.745 12 L CB -0.449 41.591 42.059 -0.031 0.000 0.894 12 L HN 0.241 nan 8.230 nan 0.000 0.432 13 A N -0.440 122.336 122.820 -0.073 0.000 1.908 13 A HA -0.303 4.016 4.320 -0.000 0.000 0.218 13 A C 2.208 179.674 177.584 -0.197 0.000 1.181 13 A CA 2.068 54.034 52.037 -0.119 0.000 0.627 13 A CB -0.608 18.333 19.000 -0.099 0.000 0.818 13 A HN 0.538 nan 8.150 nan 0.000 0.445 14 E N -0.896 119.223 120.200 -0.134 0.000 2.077 14 E HA -0.238 4.112 4.350 -0.000 0.000 0.193 14 E C 2.064 178.584 176.600 -0.133 0.000 0.989 14 E CA 1.228 57.547 56.400 -0.134 0.000 0.800 14 E CB -0.115 29.599 29.700 0.022 0.000 0.746 14 E HN 0.565 nan 8.360 nan 0.000 0.452 15 Q N -0.249 119.503 119.800 -0.081 0.000 2.119 15 Q HA -0.055 4.285 4.340 -0.000 0.000 0.201 15 Q C 1.915 177.864 176.000 -0.085 0.000 0.972 15 Q CA 1.271 57.041 55.803 -0.056 0.000 0.847 15 Q CB -0.141 28.577 28.738 -0.033 0.000 0.903 15 Q HN 0.349 nan 8.270 nan 0.000 0.433 16 A N 0.593 123.341 122.820 -0.119 0.000 2.235 16 A HA -0.048 4.272 4.320 -0.000 0.000 0.208 16 A C 0.246 177.720 177.584 -0.182 0.000 1.172 16 A CA 0.354 52.319 52.037 -0.121 0.000 0.786 16 A CB -0.214 18.722 19.000 -0.108 0.000 0.804 16 A HN 0.453 nan 8.150 nan 0.000 0.479 17 E N -1.208 118.802 120.200 -0.317 0.000 2.476 17 E HA -0.211 4.139 4.350 -0.000 0.000 0.251 17 E C -0.404 175.854 176.600 -0.569 0.000 1.130 17 E CA 0.457 56.531 56.400 -0.543 0.000 0.736 17 E CB -1.327 28.281 29.700 -0.153 0.000 1.298 17 E HN 0.689 nan 8.360 nan 0.000 0.400 18 R N 0.605 120.790 120.500 -0.525 0.000 2.666 18 R HA 0.189 4.529 4.340 -0.000 0.000 0.275 18 R C 0.137 176.254 176.300 -0.306 0.000 1.266 18 R CA -0.305 55.619 56.100 -0.292 0.000 1.401 18 R CB 0.221 30.422 30.300 -0.164 0.000 1.145 18 R HN 0.173 nan 8.270 nan 0.000 0.581 19 Y N 0.228 120.507 120.300 -0.035 0.000 2.373 19 Y HA -0.153 4.397 4.550 -0.000 0.000 0.293 19 Y C 1.559 177.400 175.900 -0.098 0.000 1.129 19 Y CA 0.928 58.993 58.100 -0.058 0.000 1.226 19 Y CB 0.159 38.591 38.460 -0.046 0.000 1.000 19 Y HN 0.368 nan 8.280 nan 0.000 0.549 20 D N -0.102 120.317 120.400 0.032 0.000 2.149 20 D HA -0.139 4.500 4.640 -0.000 0.000 0.201 20 D C 1.447 177.715 176.300 -0.053 0.000 0.972 20 D CA 1.233 55.215 54.000 -0.029 0.000 0.835 20 D CB -0.223 40.570 40.800 -0.010 0.000 0.966 20 D HN 0.332 nan 8.370 nan 0.000 0.476 21 D N 0.256 120.625 120.400 -0.052 0.000 2.117 21 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 21 D C 2.023 178.290 176.300 -0.055 0.000 0.982 21 D CA 0.415 54.383 54.000 -0.053 0.000 0.828 21 D CB -0.247 40.517 40.800 -0.059 0.000 0.967 21 D HN 0.160 nan 8.370 nan 0.000 0.464 22 M N 0.383 119.948 119.600 -0.059 0.000 2.117 22 M HA -0.163 4.317 4.480 -0.000 0.000 0.262 22 M C 1.996 178.264 176.300 -0.053 0.000 1.065 22 M CA 1.425 56.705 55.300 -0.035 0.000 1.114 22 M CB 0.060 32.664 32.600 0.006 0.000 1.361 22 M HN 0.006 nan 8.290 nan 0.000 0.408 23 A N 0.379 123.118 122.820 -0.135 0.000 1.845 23 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 23 A C 2.318 179.822 177.584 -0.134 0.000 1.195 23 A CA 2.167 54.016 52.037 -0.314 0.000 0.616 23 A CB -1.388 17.189 19.000 -0.704 0.000 0.832 23 A HN 0.627 nan 8.150 nan 0.000 0.443 24 A N -0.905 121.865 122.820 -0.084 0.000 1.927 24 A HA -0.271 4.049 4.320 -0.000 0.000 0.220 24 A C 2.355 179.935 177.584 -0.006 0.000 1.185 24 A CA 2.012 54.038 52.037 -0.018 0.000 0.639 24 A CB -1.502 17.487 19.000 -0.018 0.000 0.820 24 A HN 0.643 nan 8.150 nan 0.000 0.451 25 C N -1.028 118.262 119.300 -0.016 0.000 2.413 25 C HA -0.158 4.302 4.460 -0.000 0.000 0.277 25 C C 2.894 177.884 174.990 0.000 0.000 1.228 25 C CA 1.552 60.563 59.018 -0.011 0.000 1.731 25 C CB -1.010 26.722 27.740 -0.013 0.000 2.042 25 C HN 0.616 nan 8.230 nan 0.000 0.468 26 M N 0.649 120.259 119.600 0.017 0.000 2.319 26 M HA -0.067 4.413 4.480 -0.000 0.000 0.265 26 M C 2.026 178.359 176.300 0.055 0.000 1.068 26 M CA 1.217 56.542 55.300 0.043 0.000 1.118 26 M CB -1.422 31.227 32.600 0.082 0.000 1.395 26 M HN 0.490 nan 8.290 nan 0.000 0.435 27 K N 0.340 120.793 120.400 0.088 0.000 2.057 27 K HA -0.098 4.222 4.320 -0.000 0.000 0.207 27 K C 2.098 178.685 176.600 -0.021 0.000 1.049 27 K CA 1.670 58.004 56.287 0.078 0.000 0.931 27 K CB 0.156 32.736 32.500 0.133 0.000 0.714 27 K HN 0.146 nan 8.250 nan 0.000 0.440 28 S N 0.380 116.068 115.700 -0.020 0.000 2.356 28 S HA -0.124 4.345 4.470 -0.000 0.000 0.223 28 S C 1.947 176.494 174.600 -0.087 0.000 1.032 28 S CA 1.347 59.519 58.200 -0.048 0.000 1.005 28 S CB -0.228 62.955 63.200 -0.029 0.000 0.867 28 S HN 0.147 nan 8.310 nan 0.000 0.449 29 V N 1.674 121.546 119.914 -0.070 0.000 2.252 29 V HA -0.225 3.895 4.120 -0.000 0.000 0.249 29 V C 2.917 178.912 176.094 -0.165 0.000 1.056 29 V CA 2.299 64.547 62.300 -0.087 0.000 1.022 29 V CB -1.311 30.483 31.823 -0.048 0.000 0.641 29 V HN 0.737 nan 8.190 nan 0.000 0.445 30 T N -1.119 113.321 114.554 -0.190 0.000 2.867 30 T HA -0.205 4.145 4.350 -0.000 0.000 0.268 30 T C 1.584 175.830 174.700 -0.757 0.000 1.057 30 T CA 1.768 63.656 62.100 -0.353 0.000 1.136 30 T CB -0.389 68.331 68.868 -0.247 0.000 0.874 30 T HN 0.626 nan 8.240 nan 0.000 0.466 31 E N 0.332 120.188 120.200 -0.573 0.000 2.516 31 E HA -0.018 4.332 4.350 -0.000 0.000 0.199 31 E C 2.281 178.610 176.600 -0.452 0.000 1.069 31 E CA 0.256 56.263 56.400 -0.654 0.000 0.876 31 E CB -0.000 29.580 29.700 -0.200 0.000 0.843 31 E HN 0.690 nan 8.360 nan 0.000 0.530 32 Q N -0.844 118.749 119.800 -0.345 0.000 2.297 32 Q HA -0.050 4.290 4.340 -0.000 0.000 0.204 32 Q C 1.364 177.278 176.000 -0.144 0.000 0.962 32 Q CA 0.852 56.552 55.803 -0.172 0.000 0.879 32 Q CB 0.396 29.065 28.738 -0.114 0.000 0.947 32 Q HN 0.437 nan 8.270 nan 0.000 0.462 33 G N -0.047 108.576 108.800 -0.295 0.000 2.195 33 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.224 33 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.224 33 G C 0.104 175.047 174.900 0.072 0.000 0.990 33 G CA -0.043 45.075 45.100 0.031 0.000 0.639 33 G HN 0.518 nan 8.290 nan 0.000 0.514 34 A N 0.162 122.971 122.820 -0.018 0.000 2.304 34 A HA 0.719 5.038 4.320 -0.000 0.000 0.301 34 A C 0.403 177.991 177.584 0.007 0.000 1.132 34 A CA 0.204 52.246 52.037 0.009 0.000 0.819 34 A CB 0.563 19.559 19.000 -0.007 0.000 1.094 34 A HN 0.533 nan 8.150 nan 0.000 0.492 35 E N 0.889 121.108 120.200 0.032 0.000 2.568 35 E HA 0.079 4.428 4.350 -0.000 0.000 0.262 35 E C -0.537 176.081 176.600 0.031 0.000 0.961 35 E CA 0.226 56.652 56.400 0.044 0.000 0.945 35 E CB 0.177 29.908 29.700 0.051 0.000 0.924 35 E HN 0.517 nan 8.360 nan 0.000 0.467 36 L N 3.261 124.515 121.223 0.052 0.000 2.417 36 L HA 0.114 4.454 4.340 -0.000 0.000 0.268 36 L C 0.866 177.752 176.870 0.028 0.000 1.158 36 L CA -0.481 54.383 54.840 0.039 0.000 0.819 36 L CB 1.007 43.111 42.059 0.075 0.000 1.112 36 L HN 0.628 nan 8.230 nan 0.000 0.458 37 S N 0.894 116.597 115.700 0.004 0.000 2.617 37 S HA 0.011 4.481 4.470 -0.000 0.000 0.259 37 S C 0.939 175.517 174.600 -0.038 0.000 1.301 37 S CA -0.515 57.678 58.200 -0.011 0.000 0.984 37 S CB 0.820 64.013 63.200 -0.011 0.000 0.954 37 S HN 0.736 nan 8.310 nan 0.000 0.572 38 N N 0.833 119.499 118.700 -0.056 0.000 2.069 38 N HA -0.236 4.504 4.740 -0.000 0.000 0.191 38 N C 1.775 177.235 175.510 -0.084 0.000 1.031 38 N CA 1.859 54.848 53.050 -0.101 0.000 0.852 38 N CB -0.333 38.111 38.487 -0.070 0.000 1.018 38 N HN 0.869 nan 8.380 nan 0.000 0.423 39 E N 0.569 120.745 120.200 -0.040 0.000 2.058 39 E HA -0.207 4.142 4.350 -0.000 0.000 0.194 39 E C 1.614 178.209 176.600 -0.008 0.000 0.997 39 E CA 1.332 57.721 56.400 -0.017 0.000 0.801 39 E CB 0.025 29.722 29.700 -0.006 0.000 0.746 39 E HN 0.456 nan 8.360 nan 0.000 0.450 40 E N 0.166 120.362 120.200 -0.007 0.000 2.077 40 E HA -0.238 4.111 4.350 -0.000 0.000 0.193 40 E C 2.302 178.917 176.600 0.026 0.000 0.989 40 E CA 1.591 57.998 56.400 0.011 0.000 0.800 40 E CB -0.228 29.477 29.700 0.008 0.000 0.746 40 E HN 0.304 nan 8.360 nan 0.000 0.452 41 R N 1.118 121.609 120.500 -0.015 0.000 2.075 41 R HA -0.086 4.253 4.340 -0.000 0.000 0.232 41 R C 1.775 178.060 176.300 -0.026 0.000 1.126 41 R CA 1.657 57.738 56.100 -0.031 0.000 0.963 41 R CB -0.296 29.866 30.300 -0.231 0.000 0.858 41 R HN 0.024 nan 8.270 nan 0.000 0.435 42 N N 1.065 119.728 118.700 -0.062 0.000 2.104 42 N HA -0.129 4.610 4.740 -0.000 0.000 0.190 42 N C 1.859 177.437 175.510 0.112 0.000 1.024 42 N CA 1.519 54.598 53.050 0.049 0.000 0.853 42 N CB -0.275 38.228 38.487 0.026 0.000 1.008 42 N HN 0.258 nan 8.380 nan 0.000 0.424 43 L N 0.046 121.322 121.223 0.088 0.000 2.046 43 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 43 L C 2.238 179.193 176.870 0.140 0.000 1.077 43 L CA 0.559 55.460 54.840 0.102 0.000 0.747 43 L CB -0.425 41.676 42.059 0.070 0.000 0.896 43 L HN 0.143 nan 8.230 nan 0.000 0.432 44 L N -0.790 120.531 121.223 0.164 0.000 2.046 44 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 44 L C 2.736 179.798 176.870 0.321 0.000 1.077 44 L CA 2.023 57.004 54.840 0.234 0.000 0.747 44 L CB -0.526 41.674 42.059 0.235 0.000 0.896 44 L HN 0.200 nan 8.230 nan 0.000 0.432 45 S N -1.420 114.472 115.700 0.321 0.000 2.356 45 S HA -0.157 4.313 4.470 -0.000 0.000 0.223 45 S C 1.967 176.733 174.600 0.277 0.000 1.032 45 S CA 1.554 59.968 58.200 0.358 0.000 1.005 45 S CB -0.478 63.007 63.200 0.475 0.000 0.867 45 S HN 0.307 nan 8.310 nan 0.000 0.449 46 V N 2.292 122.331 119.914 0.208 0.000 2.261 46 V HA -0.155 3.965 4.120 -0.000 0.000 0.246 46 V C 2.928 179.079 176.094 0.094 0.000 1.047 46 V CA 1.903 64.282 62.300 0.132 0.000 1.015 46 V CB -1.453 30.448 31.823 0.129 0.000 0.642 46 V HN 0.635 nan 8.190 nan 0.000 0.446 47 A N -1.109 121.790 122.820 0.133 0.000 1.865 47 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 47 A C 2.088 179.653 177.584 -0.032 0.000 1.191 47 A CA 2.291 54.375 52.037 0.078 0.000 0.623 47 A CB -0.908 18.092 19.000 -0.001 0.000 0.826 47 A HN 0.573 nan 8.150 nan 0.000 0.444 48 Y N -0.375 119.994 120.300 0.114 0.000 2.242 48 Y HA -0.131 4.419 4.550 -0.000 0.000 0.291 48 Y C 2.430 178.439 175.900 0.181 0.000 1.137 48 Y CA 1.856 60.034 58.100 0.130 0.000 1.181 48 Y CB -0.140 38.368 38.460 0.080 0.000 0.989 48 Y HN 0.296 nan 8.280 nan 0.000 0.527 49 K N 0.733 121.313 120.400 0.301 0.000 2.103 49 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 49 K C 1.601 178.193 176.600 -0.013 0.000 1.048 49 K CA 1.648 58.039 56.287 0.173 0.000 0.930 49 K CB -0.392 32.185 32.500 0.129 0.000 0.716 49 K HN 0.247 nan 8.250 nan 0.000 0.444 50 N N -0.210 118.410 118.700 -0.134 0.000 2.142 50 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 50 N C 1.718 177.143 175.510 -0.142 0.000 1.023 50 N CA 1.587 54.451 53.050 -0.311 0.000 0.852 50 N CB -0.058 37.882 38.487 -0.913 0.000 0.998 50 N HN 0.010 nan 8.380 nan 0.000 0.424 51 V N 1.004 120.890 119.914 -0.047 0.000 2.261 51 V HA -0.139 3.981 4.120 -0.000 0.000 0.246 51 V C 2.393 178.510 176.094 0.038 0.000 1.047 51 V CA 1.197 63.505 62.300 0.013 0.000 1.015 51 V CB -0.531 31.288 31.823 -0.006 0.000 0.642 51 V HN 0.096 nan 8.190 nan 0.000 0.446 52 V N 0.776 120.744 119.914 0.090 0.000 2.453 52 V HA -0.096 4.024 4.120 -0.000 0.000 0.247 52 V C 2.460 178.498 176.094 -0.094 0.000 1.048 52 V CA 2.161 64.491 62.300 0.049 0.000 1.049 52 V CB -0.582 31.328 31.823 0.145 0.000 0.672 52 V HN 0.577 nan 8.190 nan 0.000 0.457 53 G N -0.631 108.096 108.800 -0.122 0.000 2.442 53 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 53 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 53 G C 1.763 176.609 174.900 -0.089 0.000 1.141 53 G CA 1.077 46.084 45.100 -0.154 0.000 0.763 53 G HN 0.713 nan 8.290 nan 0.000 0.554 54 A N 0.770 123.558 122.820 -0.052 0.000 1.877 54 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 54 A C 2.493 180.077 177.584 -0.001 0.000 1.186 54 A CA 2.003 54.032 52.037 -0.014 0.000 0.620 54 A CB -0.346 18.660 19.000 0.010 0.000 0.822 54 A HN 0.289 nan 8.150 nan 0.000 0.443 55 R N -0.434 120.063 120.500 -0.006 0.000 2.075 55 R HA 0.021 4.361 4.340 -0.000 0.000 0.232 55 R C 2.357 178.675 176.300 0.031 0.000 1.126 55 R CA 1.572 57.680 56.100 0.013 0.000 0.963 55 R CB -0.404 29.901 30.300 0.008 0.000 0.858 55 R HN 0.575 nan 8.270 nan 0.000 0.435 56 R N -0.649 119.823 120.500 -0.047 0.000 2.081 56 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 56 R C 2.396 178.742 176.300 0.076 0.000 1.131 56 R CA 1.719 57.788 56.100 -0.053 0.000 0.960 56 R CB -0.506 29.666 30.300 -0.212 0.000 0.856 56 R HN 0.183 nan 8.270 nan 0.000 0.436 57 S N 0.164 115.883 115.700 0.031 0.000 2.368 57 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 57 S C 1.980 176.632 174.600 0.086 0.000 1.029 57 S CA 1.656 59.889 58.200 0.055 0.000 0.988 57 S CB -0.083 63.129 63.200 0.020 0.000 0.838 57 S HN 0.245 nan 8.310 nan 0.000 0.462 58 S N 0.089 115.835 115.700 0.077 0.000 2.368 58 S HA -0.112 4.357 4.470 -0.000 0.000 0.225 58 S C 1.210 175.858 174.600 0.080 0.000 1.030 58 S CA 1.333 59.569 58.200 0.061 0.000 0.999 58 S CB -0.616 62.597 63.200 0.022 0.000 0.844 58 S HN 0.804 nan 8.310 nan 0.000 0.459 59 W N 2.615 123.880 121.300 -0.058 0.000 2.335 59 W HA -0.127 4.533 4.660 0.000 0.000 0.311 59 W C 2.323 178.829 176.519 -0.022 0.000 1.213 59 W CA 1.347 58.661 57.345 -0.052 0.000 1.274 59 W CB -0.230 29.202 29.460 -0.047 0.000 1.148 59 W HN 0.125 nan 8.180 nan 0.000 0.498 60 R N -0.441 120.271 120.500 0.353 0.000 2.091 60 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 60 R C 2.001 178.294 176.300 -0.011 0.000 1.136 60 R CA 1.995 58.212 56.100 0.196 0.000 0.959 60 R CB -1.115 29.322 30.300 0.228 0.000 0.856 60 R HN 0.173 nan 8.270 nan 0.000 0.437 61 V N 0.472 120.389 119.914 0.006 0.000 2.261 61 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 61 V C 2.307 178.364 176.094 -0.062 0.000 1.047 61 V CA 1.740 64.034 62.300 -0.011 0.000 1.015 61 V CB -0.299 31.536 31.823 0.020 0.000 0.642 61 V HN 0.138 nan 8.190 nan 0.000 0.446 62 V N -0.376 119.479 119.914 -0.099 0.000 2.515 62 V HA -0.196 3.924 4.120 -0.000 0.000 0.250 62 V C 2.502 178.451 176.094 -0.242 0.000 1.058 62 V CA 2.060 64.289 62.300 -0.119 0.000 1.064 62 V CB -0.607 31.170 31.823 -0.076 0.000 0.675 62 V HN 0.531 nan 8.190 nan 0.000 0.461 63 S N -0.252 115.180 115.700 -0.446 0.000 2.383 63 S HA -0.203 4.267 4.470 -0.000 0.000 0.227 63 S C 2.245 176.693 174.600 -0.254 0.000 1.026 63 S CA 1.712 59.605 58.200 -0.512 0.000 0.981 63 S CB -0.341 62.308 63.200 -0.918 0.000 0.818 63 S HN 0.601 nan 8.310 nan 0.000 0.472 64 S N 1.205 116.803 115.700 -0.171 0.000 2.356 64 S HA -0.022 4.447 4.470 -0.000 0.000 0.223 64 S C 1.797 176.356 174.600 -0.068 0.000 1.032 64 S CA 0.918 59.067 58.200 -0.085 0.000 1.005 64 S CB -0.418 62.757 63.200 -0.042 0.000 0.867 64 S HN 0.442 nan 8.310 nan 0.000 0.449 65 I N 1.376 121.906 120.570 -0.067 0.000 2.163 65 I HA -0.189 3.981 4.170 -0.000 0.000 0.243 65 I C 2.672 178.758 176.117 -0.052 0.000 1.085 65 I CA 1.801 63.074 61.300 -0.046 0.000 1.347 65 I CB -0.412 37.569 38.000 -0.031 0.000 1.044 65 I HN 0.484 nan 8.210 nan 0.000 0.408 66 E N 0.589 120.744 120.200 -0.075 0.000 2.097 66 E HA -0.357 3.993 4.350 -0.000 0.000 0.196 66 E C 2.337 178.903 176.600 -0.057 0.000 1.000 66 E CA 2.140 58.498 56.400 -0.070 0.000 0.804 66 E CB -0.056 29.579 29.700 -0.109 0.000 0.740 66 E HN 0.575 nan 8.360 nan 0.000 0.454 67 Q N 1.225 120.987 119.800 -0.064 0.000 2.020 67 Q HA -0.171 4.169 4.340 -0.000 0.000 0.202 67 Q C 1.945 177.928 176.000 -0.029 0.000 0.982 67 Q CA 1.921 57.699 55.803 -0.043 0.000 0.838 67 Q CB -0.724 27.989 28.738 -0.041 0.000 0.899 67 Q HN 0.266 nan 8.270 nan 0.000 0.423 68 K N 0.718 121.102 120.400 -0.028 0.000 2.442 68 K HA -0.045 4.275 4.320 -0.000 0.000 0.198 68 K C 1.570 178.159 176.600 -0.018 0.000 1.042 68 K CA 1.397 57.672 56.287 -0.020 0.000 0.958 68 K CB 0.071 32.560 32.500 -0.018 0.000 0.766 68 K HN 0.705 nan 8.250 nan 0.000 0.474 69 T N -1.826 112.716 114.554 -0.021 0.000 3.176 69 T HA 0.059 4.409 4.350 -0.000 0.000 0.263 69 T C 0.110 174.801 174.700 -0.016 0.000 1.021 69 T CA -0.540 61.549 62.100 -0.018 0.000 0.905 69 T CB 0.013 68.869 68.868 -0.020 0.000 1.057 69 T HN -0.003 nan 8.240 nan 0.000 0.558 70 E N 1.698 121.889 120.200 -0.015 0.000 2.585 70 E HA 0.355 4.705 4.350 -0.000 0.000 0.252 70 E C 1.427 178.022 176.600 -0.009 0.000 0.981 70 E CA 1.281 57.674 56.400 -0.012 0.000 0.943 70 E CB -0.614 29.079 29.700 -0.011 0.000 0.923 70 E HN 0.490 nan 8.360 nan 0.000 0.486 71 G N 2.690 111.485 108.800 -0.008 0.000 2.176 71 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.253 71 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.253 71 G C 0.193 175.089 174.900 -0.007 0.000 0.979 71 G CA 0.088 45.184 45.100 -0.007 0.000 0.641 71 G HN 1.173 nan 8.290 nan 0.000 0.530 72 A N 0.199 123.014 122.820 -0.009 0.000 2.709 72 A HA 0.754 5.073 4.320 -0.000 0.000 0.332 72 A C 0.768 178.346 177.584 -0.010 0.000 1.241 72 A CA 0.954 52.986 52.037 -0.010 0.000 0.782 72 A CB 0.575 19.569 19.000 -0.011 0.000 1.109 72 A HN 0.364 nan 8.150 nan 0.000 0.472 73 E N 1.911 122.106 120.200 -0.008 0.000 2.033 73 E HA -0.240 4.110 4.350 -0.000 0.000 0.199 73 E C 1.386 177.982 176.600 -0.008 0.000 1.011 73 E CA 1.948 58.344 56.400 -0.007 0.000 0.815 73 E CB 0.004 29.701 29.700 -0.005 0.000 0.755 73 E HN 0.743 nan 8.360 nan 0.000 0.451 74 K N 0.402 120.797 120.400 -0.009 0.000 2.002 74 K HA -0.167 4.152 4.320 -0.000 0.000 0.209 74 K C 2.354 178.945 176.600 -0.014 0.000 1.048 74 K CA 1.342 57.623 56.287 -0.011 0.000 0.930 74 K CB -0.191 32.302 32.500 -0.012 0.000 0.714 74 K HN 0.047 nan 8.250 nan 0.000 0.438 75 K N 1.140 121.530 120.400 -0.016 0.000 2.032 75 K HA -0.240 4.080 4.320 -0.000 0.000 0.209 75 K C 2.387 178.977 176.600 -0.017 0.000 1.048 75 K CA 1.667 57.942 56.287 -0.019 0.000 0.927 75 K CB -0.085 32.404 32.500 -0.019 0.000 0.712 75 K HN 0.210 nan 8.250 nan 0.000 0.441 76 Q N 0.721 120.512 119.800 -0.015 0.000 2.119 76 Q HA -0.202 4.138 4.340 -0.000 0.000 0.201 76 Q C 2.199 178.193 176.000 -0.010 0.000 0.972 76 Q CA 1.293 57.087 55.803 -0.015 0.000 0.847 76 Q CB 0.136 28.865 28.738 -0.015 0.000 0.903 76 Q HN 0.315 nan 8.270 nan 0.000 0.433 77 Q N -0.010 119.786 119.800 -0.006 0.000 2.172 77 Q HA -0.155 4.184 4.340 -0.000 0.000 0.200 77 Q C 2.036 178.040 176.000 0.007 0.000 0.964 77 Q CA 1.191 56.995 55.803 0.001 0.000 0.855 77 Q CB -0.028 28.711 28.738 0.001 0.000 0.918 77 Q HN 0.492 nan 8.270 nan 0.000 0.444 78 M N -0.409 119.190 119.600 -0.001 0.000 2.175 78 M HA -0.089 4.391 4.480 -0.000 0.000 0.264 78 M C 1.928 178.245 176.300 0.028 0.000 1.063 78 M CA 1.536 56.836 55.300 0.000 0.000 1.119 78 M CB -0.048 32.535 32.600 -0.029 0.000 1.377 78 M HN 0.228 nan 8.290 nan 0.000 0.415 79 A N 0.718 123.549 122.820 0.019 0.000 1.930 79 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 79 A C 2.221 179.821 177.584 0.028 0.000 1.175 79 A CA 1.699 53.756 52.037 0.033 0.000 0.627 79 A CB -0.769 18.227 19.000 -0.008 0.000 0.815 79 A HN 0.629 nan 8.150 nan 0.000 0.443 80 R N 0.056 120.561 120.500 0.009 0.000 2.082 80 R HA -0.183 4.156 4.340 -0.000 0.000 0.234 80 R C 2.029 178.349 176.300 0.034 0.000 1.136 80 R CA 1.979 58.080 56.100 0.003 0.000 0.935 80 R CB -0.396 29.906 30.300 0.004 0.000 0.842 80 R HN 0.670 nan 8.270 nan 0.000 0.430 81 E N -0.711 119.523 120.200 0.057 0.000 2.118 81 E HA -0.246 4.104 4.350 -0.000 0.000 0.195 81 E C 1.876 178.558 176.600 0.138 0.000 0.992 81 E CA 1.299 57.747 56.400 0.081 0.000 0.804 81 E CB -0.260 29.483 29.700 0.071 0.000 0.741 81 E HN 0.382 nan 8.360 nan 0.000 0.458 82 Y N 1.744 122.037 120.300 -0.011 0.000 2.200 82 Y HA -0.162 4.388 4.550 -0.000 0.000 0.290 82 Y C 2.395 178.292 175.900 -0.005 0.000 1.137 82 Y CA 1.442 59.538 58.100 -0.007 0.000 1.163 82 Y CB -0.158 38.291 38.460 -0.019 0.000 0.988 82 Y HN -0.148 nan 8.280 nan 0.000 0.518 83 R N 0.505 120.989 120.500 -0.027 0.000 2.081 83 R HA -0.182 4.158 4.340 -0.000 0.000 0.235 83 R C 1.965 178.263 176.300 -0.003 0.000 1.131 83 R CA 2.046 58.070 56.100 -0.127 0.000 0.960 83 R CB -0.232 29.932 30.300 -0.227 0.000 0.856 83 R HN 0.454 nan 8.270 nan 0.000 0.436 84 E N 0.433 120.654 120.200 0.035 0.000 2.077 84 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 84 E C 1.998 178.630 176.600 0.053 0.000 0.989 84 E CA 1.269 57.711 56.400 0.070 0.000 0.800 84 E CB -0.097 29.640 29.700 0.063 0.000 0.746 84 E HN 0.343 nan 8.360 nan 0.000 0.452 85 K N 1.363 121.778 120.400 0.025 0.000 2.026 85 K HA -0.174 4.146 4.320 -0.000 0.000 0.208 85 K C 2.108 178.693 176.600 -0.025 0.000 1.048 85 K CA 1.280 57.572 56.287 0.009 0.000 0.929 85 K CB -0.126 32.388 32.500 0.024 0.000 0.713 85 K HN 0.058 nan 8.250 nan 0.000 0.439 86 I N 1.089 121.602 120.570 -0.094 0.000 2.226 86 I HA -0.249 3.920 4.170 -0.000 0.000 0.245 86 I C 2.312 178.472 176.117 0.072 0.000 1.100 86 I CA 1.361 62.629 61.300 -0.053 0.000 1.374 86 I CB -0.228 37.709 38.000 -0.106 0.000 1.057 86 I HN 0.325 nan 8.210 nan 0.000 0.413 87 E N 0.273 120.563 120.200 0.151 0.000 2.058 87 E HA -0.217 4.133 4.350 -0.000 0.000 0.194 87 E C 2.125 178.763 176.600 0.063 0.000 0.997 87 E CA 1.984 58.470 56.400 0.143 0.000 0.801 87 E CB -0.009 29.802 29.700 0.185 0.000 0.746 87 E HN 0.394 nan 8.360 nan 0.000 0.450 88 T N 0.636 115.223 114.554 0.056 0.000 2.720 88 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 88 T C 1.495 176.215 174.700 0.034 0.000 1.037 88 T CA 1.417 63.541 62.100 0.040 0.000 1.144 88 T CB -0.203 68.689 68.868 0.039 0.000 0.864 88 T HN 0.253 nan 8.240 nan 0.000 0.444 89 E N 0.549 120.768 120.200 0.031 0.000 2.077 89 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 89 E C 2.240 178.863 176.600 0.038 0.000 0.989 89 E CA 0.755 57.175 56.400 0.033 0.000 0.800 89 E CB -0.275 29.441 29.700 0.026 0.000 0.746 89 E HN 0.367 nan 8.360 nan 0.000 0.452 90 L N 0.925 122.166 121.223 0.029 0.000 2.046 90 L HA -0.209 4.130 4.340 -0.000 0.000 0.208 90 L C 2.510 179.398 176.870 0.029 0.000 1.077 90 L CA 1.364 56.215 54.840 0.020 0.000 0.747 90 L CB -0.024 42.017 42.059 -0.030 0.000 0.896 90 L HN 0.016 nan 8.230 nan 0.000 0.432 91 R N -0.455 120.055 120.500 0.017 0.000 2.092 91 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 91 R C 1.851 178.161 176.300 0.016 0.000 1.119 91 R CA 1.488 57.595 56.100 0.012 0.000 0.970 91 R CB -0.323 29.984 30.300 0.011 0.000 0.864 91 R HN 0.431 nan 8.270 nan 0.000 0.440 92 D N 0.635 121.051 120.400 0.026 0.000 2.117 92 D HA -0.120 4.519 4.640 -0.000 0.000 0.197 92 D C 1.866 178.190 176.300 0.040 0.000 0.987 92 D CA 1.100 55.117 54.000 0.028 0.000 0.829 92 D CB -0.115 40.706 40.800 0.036 0.000 0.961 92 D HN 0.184 nan 8.370 nan 0.000 0.460 93 I N 0.430 121.043 120.570 0.073 0.000 2.179 93 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 93 I C 2.485 178.651 176.117 0.082 0.000 1.088 93 I CA 0.731 62.106 61.300 0.127 0.000 1.357 93 I CB -0.197 37.910 38.000 0.177 0.000 1.051 93 I HN 0.073 nan 8.210 nan 0.000 0.409 94 C N 0.670 120.026 119.300 0.094 0.000 2.432 94 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 94 C C 2.646 177.567 174.990 -0.114 0.000 1.249 94 C CA 0.830 59.894 59.018 0.075 0.000 1.725 94 C CB -1.441 26.355 27.740 0.094 0.000 2.028 94 C HN 0.543 nan 8.230 nan 0.000 0.477 95 N N 1.040 119.682 118.700 -0.096 0.000 2.149 95 N HA -0.132 4.608 4.740 -0.000 0.000 0.188 95 N C 1.350 176.782 175.510 -0.131 0.000 1.019 95 N CA 1.463 54.442 53.050 -0.118 0.000 0.857 95 N CB -0.676 37.776 38.487 -0.059 0.000 0.997 95 N HN 0.539 nan 8.380 nan 0.000 0.426 96 D N 0.453 120.787 120.400 -0.109 0.000 2.103 96 D HA -0.134 4.506 4.640 -0.000 0.000 0.190 96 D C 2.012 178.144 176.300 -0.280 0.000 0.997 96 D CA 1.239 55.163 54.000 -0.127 0.000 0.833 96 D CB -0.294 40.482 40.800 -0.040 0.000 0.961 96 D HN 0.116 nan 8.370 nan 0.000 0.447 97 V N -0.040 119.587 119.914 -0.479 0.000 2.453 97 V HA -0.111 4.009 4.120 -0.000 0.000 0.247 97 V C 2.448 178.266 176.094 -0.459 0.000 1.048 97 V CA 1.216 63.098 62.300 -0.697 0.000 1.049 97 V CB -0.551 30.557 31.823 -1.191 0.000 0.672 97 V HN 0.260 nan 8.190 nan 0.000 0.457 98 L N 0.741 121.740 121.223 -0.372 0.000 2.141 98 L HA -0.097 4.243 4.340 -0.000 0.000 0.209 98 L C 2.927 179.688 176.870 -0.183 0.000 1.094 98 L CA 1.870 56.538 54.840 -0.286 0.000 0.763 98 L CB -0.738 41.099 42.059 -0.370 0.000 0.908 98 L HN 0.512 nan 8.230 nan 0.000 0.437 99 S N -0.009 115.595 115.700 -0.160 0.000 2.368 99 S HA -0.137 4.332 4.470 -0.000 0.000 0.224 99 S C 1.973 176.524 174.600 -0.081 0.000 1.029 99 S CA 0.803 58.942 58.200 -0.101 0.000 0.988 99 S CB -0.081 63.074 63.200 -0.075 0.000 0.838 99 S HN 0.184 nan 8.310 nan 0.000 0.462 100 L N 1.579 122.744 121.223 -0.097 0.000 2.042 100 L HA 0.024 4.364 4.340 -0.000 0.000 0.210 100 L C 2.272 179.109 176.870 -0.056 0.000 1.076 100 L CA 1.599 56.423 54.840 -0.028 0.000 0.749 100 L CB -0.995 40.986 42.059 -0.129 0.000 0.893 100 L HN 0.374 nan 8.230 nan 0.000 0.432 101 L N -1.394 119.742 121.223 -0.144 0.000 2.056 101 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 101 L C 2.540 179.333 176.870 -0.127 0.000 1.078 101 L CA 0.889 55.636 54.840 -0.156 0.000 0.749 101 L CB -0.496 41.485 42.059 -0.130 0.000 0.901 101 L HN 0.198 nan 8.230 nan 0.000 0.433 102 E N -0.029 120.105 120.200 -0.109 0.000 2.106 102 E HA -0.170 4.179 4.350 -0.000 0.000 0.192 102 E C 2.133 178.636 176.600 -0.162 0.000 0.984 102 E CA 0.960 57.297 56.400 -0.106 0.000 0.806 102 E CB -0.016 29.637 29.700 -0.079 0.000 0.750 102 E HN 0.222 nan 8.360 nan 0.000 0.458 103 K N -0.999 119.271 120.400 -0.217 0.000 2.137 103 K HA 0.013 4.332 4.320 -0.000 0.000 0.202 103 K C 1.470 177.623 176.600 -0.746 0.000 1.052 103 K CA 0.657 56.679 56.287 -0.442 0.000 0.961 103 K CB 0.199 32.428 32.500 -0.453 0.000 0.741 103 K HN 0.059 nan 8.250 nan 0.000 0.452 104 F N -0.535 119.338 119.950 -0.127 0.000 2.463 104 F HA 0.140 4.667 4.527 -0.000 0.000 0.271 104 F C 1.947 177.625 175.800 -0.203 0.000 0.888 104 F CA -0.174 57.743 58.000 -0.139 0.000 1.149 104 F CB -0.398 38.518 39.000 -0.141 0.000 1.071 104 F HN -0.229 nan 8.300 nan 0.000 0.802 105 L N 0.286 121.455 121.223 -0.090 0.000 1.976 105 L HA -0.205 4.135 4.340 -0.000 0.000 0.209 105 L C 2.232 178.865 176.870 -0.394 0.000 1.071 105 L CA 1.684 56.208 54.840 -0.527 0.000 0.746 105 L CB -0.829 40.632 42.059 -0.997 0.000 0.890 105 L HN 0.114 nan 8.230 nan 0.000 0.432 106 I N -0.211 120.220 120.570 -0.231 0.000 2.142 106 I HA -0.183 3.987 4.170 -0.000 0.000 0.240 106 I C -0.251 175.848 176.117 -0.030 0.000 1.078 106 I CA 1.248 62.512 61.300 -0.061 0.000 1.343 106 I CB -1.599 36.384 38.000 -0.028 0.000 1.046 106 I HN 0.217 nan 8.210 nan 0.000 0.405 107 P HA -0.149 nan 4.420 nan 0.000 0.219 107 P C 0.592 177.885 177.300 -0.011 0.000 1.146 107 P CA 1.628 64.701 63.100 -0.045 0.000 0.808 107 P CB -0.275 31.371 31.700 -0.090 0.000 0.779 108 N N -1.457 117.247 118.700 0.006 0.000 2.236 108 N HA 0.190 4.929 4.740 -0.000 0.000 0.196 108 N C 1.493 177.045 175.510 0.069 0.000 1.114 108 N CA 0.099 53.172 53.050 0.039 0.000 0.859 108 N CB 0.118 38.641 38.487 0.059 0.000 0.982 108 N HN 0.008 nan 8.380 nan 0.000 0.493 109 A N 1.504 124.383 122.820 0.098 0.000 1.848 109 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 109 A C 1.803 179.448 177.584 0.102 0.000 1.220 109 A CA 2.572 54.710 52.037 0.170 0.000 0.645 109 A CB -0.843 18.306 19.000 0.248 0.000 0.842 109 A HN 0.428 nan 8.150 nan 0.000 0.451 110 S N -3.610 112.132 115.700 0.070 0.000 2.261 110 S HA -0.220 4.250 4.470 -0.000 0.000 0.247 110 S C 0.035 174.657 174.600 0.037 0.000 1.195 110 S CA 1.675 59.903 58.200 0.046 0.000 1.464 110 S CB -1.812 61.412 63.200 0.041 0.000 1.835 110 S HN 0.993 nan 8.310 nan 0.000 0.598 111 Q N 0.062 119.886 119.800 0.041 0.000 2.394 111 Q HA 0.905 5.244 4.340 -0.000 0.000 0.273 111 Q C 0.918 176.930 176.000 0.021 0.000 1.089 111 Q CA 0.002 55.820 55.803 0.025 0.000 0.812 111 Q CB 1.703 30.452 28.738 0.019 0.000 1.353 111 Q HN 0.480 nan 8.270 nan 0.000 0.438 112 A N 1.558 124.382 122.820 0.005 0.000 1.933 112 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 112 A C 1.598 179.168 177.584 -0.023 0.000 1.175 112 A CA 1.780 53.812 52.037 -0.008 0.000 0.628 112 A CB -0.293 18.694 19.000 -0.023 0.000 0.814 112 A HN 0.898 nan 8.150 nan 0.000 0.444 113 E N -0.715 119.465 120.200 -0.034 0.000 2.049 113 E HA -0.191 4.158 4.350 -0.000 0.000 0.198 113 E C 2.321 178.908 176.600 -0.022 0.000 1.007 113 E CA 1.509 57.879 56.400 -0.050 0.000 0.809 113 E CB -0.195 29.502 29.700 -0.005 0.000 0.749 113 E HN 0.568 nan 8.360 nan 0.000 0.450 114 S N -0.072 115.610 115.700 -0.030 0.000 2.383 114 S HA -0.153 4.317 4.470 -0.000 0.000 0.227 114 S C 1.846 176.459 174.600 0.023 0.000 1.026 114 S CA 1.286 59.437 58.200 -0.083 0.000 0.981 114 S CB -0.025 63.171 63.200 -0.007 0.000 0.818 114 S HN 0.104 nan 8.310 nan 0.000 0.472 115 K N 0.529 120.978 120.400 0.081 0.000 2.057 115 K HA -0.014 4.306 4.320 -0.000 0.000 0.206 115 K C 1.821 178.478 176.600 0.095 0.000 1.050 115 K CA 1.351 57.713 56.287 0.126 0.000 0.935 115 K CB -0.216 32.330 32.500 0.078 0.000 0.715 115 K HN 0.203 nan 8.250 nan 0.000 0.439 116 V N 1.006 120.947 119.914 0.046 0.000 2.343 116 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 116 V C 2.005 178.127 176.094 0.046 0.000 1.051 116 V CA 1.881 64.199 62.300 0.029 0.000 1.036 116 V CB -0.624 31.192 31.823 -0.011 0.000 0.654 116 V HN 0.334 nan 8.190 nan 0.000 0.451 117 F N 0.339 120.212 119.950 -0.129 0.000 2.069 117 F HA -0.256 4.271 4.527 -0.000 0.000 0.298 117 F C 2.266 177.974 175.800 -0.153 0.000 1.113 117 F CA 1.949 59.835 58.000 -0.190 0.000 1.214 117 F CB -0.419 38.359 39.000 -0.371 0.000 0.978 117 F HN 0.181 nan 8.300 nan 0.000 0.474 118 Y N 0.120 120.590 120.300 0.284 0.000 2.314 118 Y HA -0.090 4.460 4.550 -0.000 0.000 0.293 118 Y C 2.296 178.190 175.900 -0.011 0.000 1.129 118 Y CA 1.046 59.233 58.100 0.146 0.000 1.201 118 Y CB -0.942 37.609 38.460 0.151 0.000 0.999 118 Y HN 0.087 nan 8.280 nan 0.000 0.541 119 L N -0.092 121.194 121.223 0.104 0.000 2.109 119 L HA -0.189 4.151 4.340 -0.000 0.000 0.207 119 L C 2.539 179.328 176.870 -0.134 0.000 1.086 119 L CA 1.314 56.142 54.840 -0.021 0.000 0.760 119 L CB -0.443 41.602 42.059 -0.025 0.000 0.910 119 L HN 0.121 nan 8.230 nan 0.000 0.437 120 K N 0.533 120.869 120.400 -0.107 0.000 2.009 120 K HA -0.272 4.048 4.320 -0.000 0.000 0.210 120 K C 2.247 178.720 176.600 -0.212 0.000 1.049 120 K CA 1.895 58.111 56.287 -0.117 0.000 0.929 120 K CB -0.155 32.294 32.500 -0.084 0.000 0.714 120 K HN 0.141 nan 8.250 nan 0.000 0.440 121 M N 0.985 120.475 119.600 -0.184 0.000 2.108 121 M HA -0.230 4.250 4.480 -0.000 0.000 0.261 121 M C 2.233 178.513 176.300 -0.032 0.000 1.066 121 M CA 1.817 57.074 55.300 -0.073 0.000 1.107 121 M CB -0.105 32.484 32.600 -0.018 0.000 1.356 121 M HN 0.099 nan 8.290 nan 0.000 0.406 122 K N -0.583 119.765 120.400 -0.086 0.000 2.097 122 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 122 K C 1.791 178.274 176.600 -0.196 0.000 1.049 122 K CA 1.539 57.777 56.287 -0.082 0.000 0.933 122 K CB -0.363 32.112 32.500 -0.042 0.000 0.717 122 K HN 0.505 nan 8.250 nan 0.000 0.442 123 G N 0.951 109.418 108.800 -0.555 0.000 2.404 123 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.215 123 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.215 123 G C 0.992 175.380 174.900 -0.853 0.000 1.174 123 G CA 0.946 45.343 45.100 -1.172 0.000 0.780 123 G HN 0.299 nan 8.290 nan 0.000 0.537 124 D N 0.251 120.275 120.400 -0.627 0.000 2.106 124 D HA -0.139 4.501 4.640 -0.000 0.000 0.191 124 D C 2.140 177.793 176.300 -1.078 0.000 0.997 124 D CA 1.093 54.721 54.000 -0.619 0.000 0.834 124 D CB -0.409 40.116 40.800 -0.458 0.000 0.956 124 D HN 0.423 nan 8.370 nan 0.000 0.448 125 Y N -0.674 119.254 120.300 -0.620 0.000 2.314 125 Y HA -0.131 4.418 4.550 -0.000 0.000 0.293 125 Y C 2.225 177.872 175.900 -0.421 0.000 1.129 125 Y CA 0.672 58.483 58.100 -0.481 0.000 1.201 125 Y CB -0.488 37.799 38.460 -0.288 0.000 0.999 125 Y HN 0.062 nan 8.280 nan 0.000 0.541 126 Y N -0.387 119.786 120.300 -0.212 0.000 2.263 126 Y HA -0.165 4.385 4.550 -0.000 0.000 0.292 126 Y C 2.631 178.445 175.900 -0.143 0.000 1.130 126 Y CA 1.325 59.330 58.100 -0.157 0.000 1.179 126 Y CB -0.374 37.976 38.460 -0.183 0.000 0.998 126 Y HN -0.031 nan 8.280 nan 0.000 0.532 127 R N -0.585 119.867 120.500 -0.080 0.000 2.105 127 R HA -0.228 4.112 4.340 -0.000 0.000 0.239 127 R C 1.651 177.955 176.300 0.008 0.000 1.135 127 R CA 1.917 58.035 56.100 0.030 0.000 0.967 127 R CB -0.502 29.846 30.300 0.080 0.000 0.861 127 R HN 0.273 nan 8.270 nan 0.000 0.442 128 Y N 0.624 120.880 120.300 -0.072 0.000 2.242 128 Y HA -0.109 4.441 4.550 -0.000 0.000 0.291 128 Y C 2.089 177.906 175.900 -0.138 0.000 1.137 128 Y CA 0.646 58.658 58.100 -0.147 0.000 1.181 128 Y CB -0.653 37.673 38.460 -0.223 0.000 0.989 128 Y HN 0.039 nan 8.280 nan 0.000 0.527 129 L N -0.552 120.693 121.223 0.037 0.000 2.046 129 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 129 L C 2.680 179.556 176.870 0.009 0.000 1.077 129 L CA 1.167 56.013 54.840 0.009 0.000 0.747 129 L CB -0.920 41.154 42.059 0.025 0.000 0.896 129 L HN 0.195 nan 8.230 nan 0.000 0.432 130 A N -0.118 122.733 122.820 0.052 0.000 1.978 130 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 130 A C 2.153 179.725 177.584 -0.019 0.000 1.170 130 A CA 1.765 53.830 52.037 0.046 0.000 0.636 130 A CB -0.470 18.594 19.000 0.107 0.000 0.810 130 A HN 0.462 nan 8.150 nan 0.000 0.448 131 E N -0.705 119.455 120.200 -0.065 0.000 2.153 131 E HA -0.124 4.226 4.350 -0.000 0.000 0.194 131 E C 1.572 177.982 176.600 -0.318 0.000 0.988 131 E CA 1.587 57.881 56.400 -0.177 0.000 0.811 131 E CB -0.096 29.460 29.700 -0.240 0.000 0.746 131 E HN 0.682 nan 8.360 nan 0.000 0.466 132 V N -3.176 116.555 119.914 -0.306 0.000 3.477 132 V HA 0.458 4.578 4.120 -0.000 0.000 0.297 132 V C 0.543 176.620 176.094 -0.027 0.000 1.433 132 V CA -0.202 61.948 62.300 -0.249 0.000 1.052 132 V CB 0.191 31.764 31.823 -0.418 0.000 0.895 132 V HN 0.047 nan 8.190 nan 0.000 0.438 133 A N 1.472 124.282 122.820 -0.017 0.000 2.520 133 A HA 0.656 4.976 4.320 -0.000 0.000 0.245 133 A C 1.012 178.623 177.584 0.045 0.000 1.072 133 A CA 0.486 52.536 52.037 0.023 0.000 0.761 133 A CB -0.162 18.856 19.000 0.030 0.000 1.004 133 A HN 1.632 nan 8.150 nan 0.000 0.499 134 A N 2.126 124.975 122.820 0.049 0.000 2.558 134 A HA 0.425 4.745 4.320 -0.000 0.000 0.262 134 A C 1.396 179.005 177.584 0.043 0.000 1.049 134 A CA 0.980 53.048 52.037 0.052 0.000 0.804 134 A CB -0.986 18.041 19.000 0.045 0.000 0.957 134 A HN 2.588 nan 8.150 nan 0.000 0.520 135 G N 1.695 110.523 108.800 0.047 0.000 2.834 135 G HA2 0.076 4.036 3.960 -0.000 0.000 0.217 135 G HA3 0.076 4.036 3.960 -0.000 0.000 0.217 135 G C -0.061 174.867 174.900 0.047 0.000 0.974 135 G CA 0.235 45.357 45.100 0.038 0.000 0.826 135 G HN 1.047 nan 8.290 nan 0.000 0.584 136 D N -0.273 120.169 120.400 0.070 0.000 2.697 136 D HA -0.069 4.571 4.640 -0.000 0.000 0.235 136 D C 0.717 177.075 176.300 0.098 0.000 1.167 136 D CA 2.174 56.234 54.000 0.100 0.000 0.656 136 D CB -0.305 40.544 40.800 0.082 0.000 1.025 136 D HN 0.473 nan 8.370 nan 0.000 0.419 137 D N -1.809 118.640 120.400 0.082 0.000 1.441 137 D HA -0.047 4.593 4.640 -0.000 0.000 0.840 137 D C -0.582 175.728 176.300 0.016 0.000 0.439 137 D CA 0.550 54.583 54.000 0.055 0.000 1.025 137 D CB -0.163 40.658 40.800 0.035 0.000 2.466 137 D HN 0.192 nan 8.370 nan 0.000 0.299 138 K N -0.254 120.152 120.400 0.011 0.000 2.469 138 K HA 0.726 5.045 4.320 -0.000 0.000 0.268 138 K C -1.198 175.411 176.600 0.015 0.000 1.027 138 K CA -0.679 55.610 56.287 0.003 0.000 0.893 138 K CB 2.587 35.075 32.500 -0.021 0.000 1.460 138 K HN -0.008 nan 8.250 nan 0.000 0.449 139 K N -0.700 119.713 120.400 0.021 0.000 2.818 139 K HA 0.150 4.470 4.320 -0.000 0.000 0.287 139 K C 0.227 176.842 176.600 0.025 0.000 1.061 139 K CA 0.074 56.375 56.287 0.023 0.000 0.858 139 K CB 0.975 33.492 32.500 0.028 0.000 1.456 139 K HN 0.596 nan 8.250 nan 0.000 0.364 140 G N 2.419 111.229 108.800 0.016 0.000 3.580 140 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.216 140 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.216 140 G C 1.079 175.973 174.900 -0.010 0.000 1.104 140 G CA 1.164 46.266 45.100 0.003 0.000 0.668 140 G HN 0.582 nan 8.290 nan 0.000 0.679 141 I N -1.647 118.934 120.570 0.018 0.000 3.603 141 I HA 0.121 4.291 4.170 -0.000 0.000 0.297 141 I C 1.955 178.077 176.117 0.007 0.000 1.269 141 I CA 0.456 61.773 61.300 0.028 0.000 1.361 141 I CB -0.675 37.428 38.000 0.173 0.000 1.063 141 I HN 0.023 nan 8.210 nan 0.000 0.448 142 V N 2.413 122.359 119.914 0.054 0.000 2.343 142 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 142 V C 2.274 178.421 176.094 0.089 0.000 1.051 142 V CA 2.382 64.768 62.300 0.143 0.000 1.036 142 V CB -0.805 31.095 31.823 0.128 0.000 0.654 142 V HN 0.343 nan 8.190 nan 0.000 0.451 143 D N -0.896 119.495 120.400 -0.015 0.000 2.144 143 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 143 D C 2.383 178.554 176.300 -0.215 0.000 0.978 143 D CA 0.767 54.724 54.000 -0.072 0.000 0.833 143 D CB -0.208 40.552 40.800 -0.067 0.000 0.961 143 D HN 0.354 nan 8.370 nan 0.000 0.470 144 Q N 0.269 119.852 119.800 -0.362 0.000 2.084 144 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 144 Q C 2.191 177.818 176.000 -0.622 0.000 0.978 144 Q CA 0.792 56.201 55.803 -0.656 0.000 0.844 144 Q CB -0.563 27.373 28.738 -1.337 0.000 0.898 144 Q HN 0.190 nan 8.270 nan 0.000 0.426 145 S N 0.645 116.066 115.700 -0.466 0.000 2.343 145 S HA -0.245 4.224 4.470 -0.000 0.000 0.219 145 S C 1.979 176.170 174.600 -0.680 0.000 1.033 145 S CA 1.812 59.732 58.200 -0.466 0.000 1.014 145 S CB -0.124 62.947 63.200 -0.214 0.000 0.915 145 S HN 0.428 nan 8.310 nan 0.000 0.435 146 Q N 0.055 119.474 119.800 -0.635 0.000 2.112 146 Q HA -0.201 4.139 4.340 -0.000 0.000 0.206 146 Q C 2.268 178.054 176.000 -0.357 0.000 0.987 146 Q CA 1.931 57.393 55.803 -0.568 0.000 0.858 146 Q CB -0.168 28.480 28.738 -0.150 0.000 0.905 146 Q HN 0.695 nan 8.270 nan 0.000 0.420 147 Q N -0.796 118.836 119.800 -0.281 0.000 2.137 147 Q HA -0.047 4.293 4.340 -0.000 0.000 0.198 147 Q C 2.065 177.924 176.000 -0.235 0.000 0.960 147 Q CA 0.933 56.618 55.803 -0.196 0.000 0.847 147 Q CB -0.041 28.601 28.738 -0.161 0.000 0.915 147 Q HN 0.460 nan 8.270 nan 0.000 0.448 148 A N 0.338 122.960 122.820 -0.331 0.000 1.902 148 A HA -0.195 4.124 4.320 -0.000 0.000 0.217 148 A C 1.669 179.043 177.584 -0.350 0.000 1.181 148 A CA 1.190 53.039 52.037 -0.312 0.000 0.623 148 A CB -0.746 18.045 19.000 -0.348 0.000 0.818 148 A HN 0.319 nan 8.150 nan 0.000 0.443 149 Y N -0.377 119.582 120.300 -0.567 0.000 2.181 149 Y HA -0.222 4.328 4.550 -0.000 0.000 0.288 149 Y C 2.720 178.159 175.900 -0.770 0.000 1.146 149 Y CA 1.758 59.332 58.100 -0.876 0.000 1.164 149 Y CB -0.790 36.635 38.460 -1.725 0.000 0.982 149 Y HN 0.423 nan 8.280 nan 0.000 0.515 150 Q N 0.540 120.094 119.800 -0.410 0.000 2.050 150 Q HA -0.212 4.127 4.340 -0.000 0.000 0.202 150 Q C 2.224 178.289 176.000 0.109 0.000 0.980 150 Q CA 2.104 57.926 55.803 0.032 0.000 0.840 150 Q CB -0.338 28.474 28.738 0.123 0.000 0.898 150 Q HN 0.570 nan 8.270 nan 0.000 0.424 151 E N -1.121 119.081 120.200 0.004 0.000 2.106 151 E HA -0.182 4.168 4.350 -0.000 0.000 0.192 151 E C 1.751 178.372 176.600 0.035 0.000 0.984 151 E CA 0.868 57.282 56.400 0.022 0.000 0.806 151 E CB -0.186 29.503 29.700 -0.018 0.000 0.750 151 E HN 0.445 nan 8.360 nan 0.000 0.458 152 A N 0.837 123.667 122.820 0.016 0.000 1.883 152 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 152 A C 1.989 179.637 177.584 0.106 0.000 1.186 152 A CA 1.428 53.491 52.037 0.043 0.000 0.624 152 A CB -0.971 18.051 19.000 0.036 0.000 0.822 152 A HN 0.476 nan 8.150 nan 0.000 0.444 153 F N 0.824 120.786 119.950 0.022 0.000 2.095 153 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 153 F C 2.238 178.090 175.800 0.085 0.000 1.104 153 F CA 2.304 60.368 58.000 0.108 0.000 1.232 153 F CB -0.437 38.720 39.000 0.261 0.000 0.987 153 F HN 0.384 nan 8.300 nan 0.000 0.475 154 E N 0.233 120.482 120.200 0.082 0.000 2.051 154 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 154 E C 2.332 178.888 176.600 -0.074 0.000 0.991 154 E CA 1.855 58.242 56.400 -0.023 0.000 0.799 154 E CB -0.280 29.458 29.700 0.064 0.000 0.748 154 E HN 0.464 nan 8.360 nan 0.000 0.449 155 I N 1.051 121.598 120.570 -0.038 0.000 2.142 155 I HA -0.308 3.862 4.170 -0.000 0.000 0.240 155 I C 2.714 178.780 176.117 -0.084 0.000 1.078 155 I CA 1.377 62.650 61.300 -0.046 0.000 1.343 155 I CB -0.578 37.410 38.000 -0.022 0.000 1.046 155 I HN 0.159 nan 8.210 nan 0.000 0.405 156 S N 0.922 116.561 115.700 -0.102 0.000 2.370 156 S HA -0.271 4.198 4.470 -0.000 0.000 0.226 156 S C 2.060 176.560 174.600 -0.166 0.000 1.033 156 S CA 1.454 59.576 58.200 -0.131 0.000 1.011 156 S CB -0.431 62.710 63.200 -0.099 0.000 0.852 156 S HN 0.333 nan 8.310 nan 0.000 0.457 157 K N 1.120 121.371 120.400 -0.249 0.000 2.211 157 K HA 0.026 4.346 4.320 -0.000 0.000 0.203 157 K C 2.339 178.857 176.600 -0.136 0.000 1.050 157 K CA 1.241 57.381 56.287 -0.245 0.000 0.945 157 K CB -0.084 32.199 32.500 -0.363 0.000 0.732 157 K HN 0.530 nan 8.250 nan 0.000 0.451 158 K N -0.017 120.318 120.400 -0.108 0.000 2.166 158 K HA -0.047 4.273 4.320 -0.000 0.000 0.201 158 K C 1.031 177.600 176.600 -0.053 0.000 1.052 158 K CA 0.922 57.170 56.287 -0.065 0.000 0.969 158 K CB 0.431 32.902 32.500 -0.049 0.000 0.761 158 K HN -0.005 nan 8.250 nan 0.000 0.459 159 E N -0.135 120.028 120.200 -0.063 0.000 2.452 159 E HA 0.128 4.478 4.350 -0.000 0.000 0.197 159 E C 0.297 176.864 176.600 -0.056 0.000 1.022 159 E CA 0.358 56.727 56.400 -0.051 0.000 0.890 159 E CB 0.613 30.282 29.700 -0.052 0.000 0.918 159 E HN 0.314 nan 8.360 nan 0.000 0.496 160 M N 0.628 120.183 119.600 -0.075 0.000 2.591 160 M HA 0.268 4.748 4.480 -0.000 0.000 0.306 160 M C -0.225 176.071 176.300 -0.006 0.000 1.190 160 M CA -0.618 54.645 55.300 -0.060 0.000 0.889 160 M CB 2.510 34.988 32.600 -0.202 0.000 1.728 160 M HN -0.285 nan 8.290 nan 0.000 0.458 161 Q N 1.618 121.455 119.800 0.061 0.000 2.373 161 Q HA 0.150 4.490 4.340 -0.000 0.000 0.255 161 Q C -1.634 174.404 176.000 0.063 0.000 0.980 161 Q CA -1.630 54.206 55.803 0.055 0.000 0.882 161 Q CB 0.385 29.163 28.738 0.067 0.000 1.249 161 Q HN 0.310 nan 8.270 nan 0.000 0.438 162 P HA -0.152 nan 4.420 nan 0.000 0.221 162 P C 0.914 178.235 177.300 0.034 0.000 1.145 162 P CA 1.336 64.451 63.100 0.025 0.000 0.795 162 P CB 0.039 31.739 31.700 0.001 0.000 0.775 163 T N -6.217 108.357 114.554 0.033 0.000 3.107 163 T HA -0.006 4.344 4.350 -0.000 0.000 0.249 163 T C 0.847 175.573 174.700 0.043 0.000 1.096 163 T CA -0.194 61.913 62.100 0.011 0.000 1.012 163 T CB -0.907 67.948 68.868 -0.022 0.000 0.977 163 T HN 0.099 nan 8.240 nan 0.000 0.527 164 H N 3.655 122.724 119.070 -0.001 0.000 3.004 164 H HA 0.124 4.680 4.556 -0.000 0.000 0.316 164 H C -1.659 173.682 175.328 0.022 0.000 1.014 164 H CA -1.754 54.300 56.048 0.011 0.000 1.454 164 H CB 1.590 31.360 29.762 0.013 0.000 1.472 164 H HN 0.042 nan 8.280 nan 0.000 0.571 165 P HA -0.122 nan 4.420 nan 0.000 0.218 165 P C 1.738 179.182 177.300 0.240 0.000 1.149 165 P CA 1.052 64.240 63.100 0.146 0.000 0.817 165 P CB 0.390 32.121 31.700 0.051 0.000 0.785 166 I N -0.469 120.355 120.570 0.423 0.000 2.286 166 I HA -0.153 4.017 4.170 -0.000 0.000 0.245 166 I C 2.914 179.111 176.117 0.134 0.000 1.104 166 I CA 1.056 62.498 61.300 0.236 0.000 1.397 166 I CB -0.404 37.712 38.000 0.192 0.000 1.072 166 I HN -0.115 nan 8.210 nan 0.000 0.417 167 R N 1.507 122.070 120.500 0.104 0.000 2.075 167 R HA -0.141 4.198 4.340 -0.000 0.000 0.232 167 R C 2.310 178.687 176.300 0.129 0.000 1.126 167 R CA 1.340 57.481 56.100 0.070 0.000 0.963 167 R CB -0.192 30.119 30.300 0.018 0.000 0.858 167 R HN 0.290 nan 8.270 nan 0.000 0.435 168 L N -0.091 121.213 121.223 0.136 0.000 2.083 168 L HA -0.066 4.274 4.340 -0.000 0.000 0.209 168 L C 2.545 179.493 176.870 0.129 0.000 1.083 168 L CA 1.423 56.340 54.840 0.128 0.000 0.752 168 L CB -0.597 41.522 42.059 0.099 0.000 0.899 168 L HN 0.486 nan 8.230 nan 0.000 0.433 169 G N -0.072 108.801 108.800 0.121 0.000 2.408 169 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 169 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 169 G C 1.565 176.532 174.900 0.112 0.000 1.150 169 G CA 0.691 45.853 45.100 0.104 0.000 0.776 169 G HN 0.268 nan 8.290 nan 0.000 0.542 170 L N 1.170 122.472 121.223 0.131 0.000 2.093 170 L HA 0.252 4.592 4.340 -0.000 0.000 0.208 170 L C 2.955 179.942 176.870 0.195 0.000 1.085 170 L CA 2.102 57.038 54.840 0.159 0.000 0.755 170 L CB -0.568 41.599 42.059 0.181 0.000 0.904 170 L HN 0.193 nan 8.230 nan 0.000 0.435 171 A N -0.275 122.695 122.820 0.250 0.000 1.877 171 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 171 A C 2.238 179.931 177.584 0.182 0.000 1.186 171 A CA 1.900 54.103 52.037 0.277 0.000 0.620 171 A CB -1.114 18.067 19.000 0.301 0.000 0.822 171 A HN 0.495 nan 8.150 nan 0.000 0.443 172 L N 0.602 121.915 121.223 0.150 0.000 1.971 172 L HA -0.242 4.098 4.340 -0.000 0.000 0.215 172 L C 1.864 178.810 176.870 0.127 0.000 1.072 172 L CA 2.678 57.592 54.840 0.123 0.000 0.758 172 L CB -0.906 41.205 42.059 0.087 0.000 0.889 172 L HN 0.387 nan 8.230 nan 0.000 0.433 173 N N -1.201 117.549 118.700 0.083 0.000 2.188 173 N HA -0.189 4.551 4.740 -0.000 0.000 0.184 173 N C 1.717 177.129 175.510 -0.162 0.000 1.018 173 N CA 1.129 54.198 53.050 0.031 0.000 0.858 173 N CB -0.538 37.999 38.487 0.084 0.000 0.989 173 N HN 0.344 nan 8.380 nan 0.000 0.426 174 F N 1.879 121.509 119.950 -0.535 0.000 2.186 174 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 174 F C 2.473 178.173 175.800 -0.166 0.000 1.090 174 F CA 1.085 58.638 58.000 -0.745 0.000 1.307 174 F CB -0.953 37.722 39.000 -0.543 0.000 1.019 174 F HN 0.080 nan 8.300 nan 0.000 0.489 175 S N -0.422 115.358 115.700 0.133 0.000 2.383 175 S HA -0.118 4.352 4.470 -0.000 0.000 0.227 175 S C 2.165 176.911 174.600 0.243 0.000 1.026 175 S CA 1.364 59.687 58.200 0.204 0.000 0.981 175 S CB -1.092 62.279 63.200 0.285 0.000 0.818 175 S HN 0.115 nan 8.310 nan 0.000 0.472 176 V N 1.197 121.308 119.914 0.328 0.000 2.407 176 V HA -0.073 4.047 4.120 -0.000 0.000 0.248 176 V C 2.117 178.330 176.094 0.199 0.000 1.055 176 V CA 1.979 64.484 62.300 0.342 0.000 1.049 176 V CB -1.110 30.902 31.823 0.315 0.000 0.662 176 V HN 0.591 nan 8.190 nan 0.000 0.455 177 F N 0.210 120.165 119.950 0.009 0.000 2.095 177 F HA -0.248 4.279 4.527 -0.000 0.000 0.298 177 F C 2.250 177.992 175.800 -0.097 0.000 1.104 177 F CA 1.833 59.811 58.000 -0.038 0.000 1.232 177 F CB -0.480 38.480 39.000 -0.067 0.000 0.987 177 F HN 0.158 nan 8.300 nan 0.000 0.475 178 Y N -1.028 119.226 120.300 -0.076 0.000 2.145 178 Y HA -0.261 4.288 4.550 -0.000 0.000 0.286 178 Y C 2.424 178.100 175.900 -0.373 0.000 1.145 178 Y CA 2.123 60.058 58.100 -0.275 0.000 1.148 178 Y CB -1.399 36.915 38.460 -0.244 0.000 0.981 178 Y HN 0.288 nan 8.280 nan 0.000 0.507 179 Y N 0.512 120.601 120.300 -0.351 0.000 2.133 179 Y HA -0.240 4.310 4.550 -0.001 0.000 0.287 179 Y C 2.494 178.180 175.900 -0.357 0.000 1.134 179 Y CA 2.194 59.964 58.100 -0.550 0.000 1.133 179 Y CB -0.176 37.597 38.460 -1.145 0.000 0.987 179 Y HN 0.137 nan 8.280 nan 0.000 0.502 180 E N -0.360 119.755 120.200 -0.141 0.000 2.140 180 E HA -0.047 4.303 4.350 -0.000 0.000 0.191 180 E C 1.742 178.205 176.600 -0.227 0.000 0.973 180 E CA 1.290 57.614 56.400 -0.126 0.000 0.829 180 E CB -0.198 29.563 29.700 0.101 0.000 0.781 180 E HN 0.435 nan 8.360 nan 0.000 0.466 181 I N 0.026 120.387 120.570 -0.348 0.000 2.731 181 I HA 0.007 4.177 4.170 -0.000 0.000 0.260 181 I C 1.439 177.282 176.117 -0.457 0.000 1.138 181 I CA 0.489 61.540 61.300 -0.414 0.000 1.461 181 I CB -0.439 37.202 38.000 -0.599 0.000 1.128 181 I HN 0.184 nan 8.210 nan 0.000 0.438 182 L N 1.005 121.893 121.223 -0.559 0.000 2.640 182 L HA 0.266 4.606 4.340 -0.000 0.000 0.230 182 L C 0.240 176.956 176.870 -0.257 0.000 1.123 182 L CA 0.189 54.815 54.840 -0.356 0.000 0.900 182 L CB -0.800 41.067 42.059 -0.321 0.000 1.146 182 L HN 0.236 nan 8.230 nan 0.000 0.484 183 N N 0.091 118.595 118.700 -0.327 0.000 2.705 183 N HA -0.198 4.542 4.740 -0.000 0.000 0.255 183 N C -0.246 175.079 175.510 -0.307 0.000 1.008 183 N CA 0.968 53.803 53.050 -0.358 0.000 0.742 183 N CB -1.373 36.959 38.487 -0.259 0.000 0.906 183 N HN 0.209 nan 8.380 nan 0.000 0.541 184 S N 0.178 115.694 115.700 -0.307 0.000 2.158 184 S HA 0.228 4.698 4.470 -0.000 0.000 0.160 184 S C -1.170 173.279 174.600 -0.251 0.000 1.693 184 S CA -0.836 57.229 58.200 -0.224 0.000 1.251 184 S CB 1.980 65.099 63.200 -0.134 0.000 1.153 184 S HN 0.177 nan 8.310 nan 0.000 0.439 185 P HA -0.157 nan 4.420 nan 0.000 0.217 185 P C 1.004 178.238 177.300 -0.109 0.000 1.150 185 P CA 1.188 64.193 63.100 -0.159 0.000 0.832 185 P CB 0.334 31.996 31.700 -0.063 0.000 0.787 186 E N 0.668 120.803 120.200 -0.109 0.000 2.047 186 E HA -0.170 4.179 4.350 -0.000 0.000 0.191 186 E C 2.232 178.750 176.600 -0.138 0.000 0.987 186 E CA 1.033 57.380 56.400 -0.089 0.000 0.799 186 E CB -0.381 29.271 29.700 -0.081 0.000 0.752 186 E HN 0.315 nan 8.360 nan 0.000 0.449 187 K N 0.729 120.989 120.400 -0.233 0.000 2.097 187 K HA -0.109 4.210 4.320 -0.000 0.000 0.206 187 K C 2.199 178.585 176.600 -0.356 0.000 1.049 187 K CA 1.014 57.073 56.287 -0.380 0.000 0.933 187 K CB -0.089 32.014 32.500 -0.660 0.000 0.717 187 K HN 0.068 nan 8.250 nan 0.000 0.442 188 A N 0.605 123.266 122.820 -0.265 0.000 1.883 188 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 188 A C 2.389 179.996 177.584 0.039 0.000 1.186 188 A CA 1.753 53.684 52.037 -0.177 0.000 0.624 188 A CB -1.021 17.685 19.000 -0.489 0.000 0.822 188 A HN 0.510 nan 8.150 nan 0.000 0.444 189 C N -0.979 118.366 119.300 0.075 0.000 2.440 189 C HA -0.043 4.416 4.460 -0.000 0.000 0.278 189 C C 3.394 178.437 174.990 0.088 0.000 1.295 189 C CA 1.345 60.480 59.018 0.196 0.000 1.738 189 C CB -1.045 26.786 27.740 0.151 0.000 1.987 189 C HN 0.742 nan 8.230 nan 0.000 0.492 190 S N 0.360 116.058 115.700 -0.003 0.000 2.356 190 S HA -0.147 4.323 4.470 -0.000 0.000 0.223 190 S C 1.823 176.419 174.600 -0.007 0.000 1.032 190 S CA 1.391 59.579 58.200 -0.020 0.000 1.005 190 S CB -0.386 62.770 63.200 -0.074 0.000 0.867 190 S HN 0.417 nan 8.310 nan 0.000 0.449 191 L N 1.946 123.132 121.223 -0.062 0.000 2.017 191 L HA 0.150 4.490 4.340 -0.000 0.000 0.208 191 L C 2.747 179.665 176.870 0.081 0.000 1.073 191 L CA 2.032 56.849 54.840 -0.039 0.000 0.745 191 L CB -1.479 40.475 42.059 -0.175 0.000 0.894 191 L HN 0.413 nan 8.230 nan 0.000 0.432 192 A N -0.784 122.112 122.820 0.127 0.000 1.902 192 A HA -0.271 4.048 4.320 -0.000 0.000 0.217 192 A C 2.449 180.121 177.584 0.147 0.000 1.181 192 A CA 1.977 54.107 52.037 0.155 0.000 0.623 192 A CB -0.597 18.512 19.000 0.181 0.000 0.818 192 A HN 0.478 nan 8.150 nan 0.000 0.443 193 K N -0.911 119.563 120.400 0.123 0.000 2.057 193 K HA -0.134 4.186 4.320 -0.000 0.000 0.207 193 K C 1.974 178.675 176.600 0.169 0.000 1.049 193 K CA 1.870 58.238 56.287 0.135 0.000 0.931 193 K CB -0.352 32.200 32.500 0.087 0.000 0.714 193 K HN 0.417 nan 8.250 nan 0.000 0.440 194 T N 0.743 115.375 114.554 0.130 0.000 2.746 194 T HA -0.104 4.246 4.350 -0.000 0.000 0.267 194 T C 1.862 176.643 174.700 0.137 0.000 1.039 194 T CA 1.301 63.474 62.100 0.122 0.000 1.142 194 T CB -0.307 68.630 68.868 0.114 0.000 0.866 194 T HN 0.433 nan 8.240 nan 0.000 0.444 195 A N 1.022 123.943 122.820 0.169 0.000 1.877 195 A HA -0.052 4.268 4.320 -0.000 0.000 0.216 195 A C 2.027 179.695 177.584 0.140 0.000 1.186 195 A CA 1.483 53.617 52.037 0.162 0.000 0.620 195 A CB -0.997 18.121 19.000 0.198 0.000 0.822 195 A HN 0.488 nan 8.150 nan 0.000 0.443 196 F N 1.278 121.252 119.950 0.040 0.000 2.075 196 F HA -0.185 4.342 4.527 -0.000 0.000 0.297 196 F C 1.809 177.618 175.800 0.016 0.000 1.113 196 F CA 2.213 60.223 58.000 0.017 0.000 1.218 196 F CB -0.243 38.758 39.000 0.002 0.000 0.984 196 F HN 0.236 nan 8.300 nan 0.000 0.472 197 D N 0.289 120.735 120.400 0.078 0.000 2.149 197 D HA -0.173 4.467 4.640 -0.000 0.000 0.198 197 D C 2.107 178.359 176.300 -0.080 0.000 0.990 197 D CA 1.566 55.555 54.000 -0.018 0.000 0.839 197 D CB -0.402 40.450 40.800 0.086 0.000 0.948 197 D HN 0.532 nan 8.370 nan 0.000 0.460 198 E N 0.170 120.347 120.200 -0.038 0.000 2.216 198 E HA 0.012 4.362 4.350 -0.000 0.000 0.192 198 E C 2.005 178.562 176.600 -0.071 0.000 0.988 198 E CA 0.615 56.994 56.400 -0.035 0.000 0.834 198 E CB 0.106 29.810 29.700 0.006 0.000 0.772 198 E HN 0.181 nan 8.360 nan 0.000 0.479 199 A N 1.221 123.972 122.820 -0.115 0.000 1.930 199 A HA -0.063 4.256 4.320 -0.000 0.000 0.215 199 A C 2.092 179.561 177.584 -0.191 0.000 1.176 199 A CA 0.541 52.498 52.037 -0.132 0.000 0.632 199 A CB -0.317 18.603 19.000 -0.134 0.000 0.819 199 A HN 0.157 nan 8.150 nan 0.000 0.445 200 I N -0.328 120.049 120.570 -0.322 0.000 2.614 200 I HA -0.205 3.965 4.170 -0.000 0.000 0.258 200 I C 2.576 178.595 176.117 -0.164 0.000 1.189 200 I CA 0.869 61.978 61.300 -0.318 0.000 1.462 200 I CB -0.046 37.613 38.000 -0.568 0.000 1.092 200 I HN 0.377 nan 8.210 nan 0.000 0.442 201 A N -0.206 122.540 122.820 -0.124 0.000 2.119 201 A HA -0.065 4.254 4.320 -0.000 0.000 0.216 201 A C 1.328 178.882 177.584 -0.049 0.000 1.152 201 A CA 0.855 52.852 52.037 -0.067 0.000 0.708 201 A CB -0.189 18.783 19.000 -0.047 0.000 0.805 201 A HN 0.468 nan 8.150 nan 0.000 0.460 202 E N -0.195 119.971 120.200 -0.057 0.000 3.388 202 E HA 0.312 4.662 4.350 -0.000 0.000 0.214 202 E C 0.364 176.945 176.600 -0.030 0.000 1.040 202 E CA -0.249 56.131 56.400 -0.034 0.000 1.327 202 E CB 0.375 30.060 29.700 -0.025 0.000 1.243 202 E HN 0.452 nan 8.360 nan 0.000 0.444 203 L N 0.397 121.601 121.223 -0.032 0.000 2.127 203 L HA -0.206 4.134 4.340 -0.000 0.000 0.211 203 L C 1.814 178.698 176.870 0.022 0.000 1.089 203 L CA 0.955 55.789 54.840 -0.010 0.000 0.757 203 L CB -0.198 41.857 42.059 -0.005 0.000 0.899 203 L HN 0.272 nan 8.230 nan 0.000 0.434 204 D N 0.108 120.516 120.400 0.013 0.000 2.157 204 D HA -0.228 4.412 4.640 -0.000 0.000 0.191 204 D C 2.104 178.416 176.300 0.020 0.000 1.004 204 D CA 2.142 56.151 54.000 0.015 0.000 0.854 204 D CB -0.101 40.702 40.800 0.005 0.000 0.936 204 D HN 0.386 nan 8.370 nan 0.000 0.446 205 T N -1.879 112.683 114.554 0.013 0.000 3.163 205 T HA 0.029 4.379 4.350 -0.000 0.000 0.260 205 T C 1.162 175.875 174.700 0.021 0.000 1.156 205 T CA -0.158 61.950 62.100 0.014 0.000 1.072 205 T CB -0.418 68.455 68.868 0.008 0.000 0.937 205 T HN 0.039 nan 8.240 nan 0.000 0.528 206 L N 3.211 124.459 121.223 0.042 0.000 2.490 206 L HA 0.242 4.582 4.340 -0.000 0.000 0.274 206 L C 0.932 177.855 176.870 0.087 0.000 1.201 206 L CA -0.451 54.434 54.840 0.074 0.000 0.869 206 L CB 0.366 42.529 42.059 0.174 0.000 1.123 206 L HN 0.377 nan 8.230 nan 0.000 0.484 207 S N 1.342 117.080 115.700 0.065 0.000 2.651 207 S HA 0.272 4.742 4.470 -0.000 0.000 0.291 207 S C 0.676 175.322 174.600 0.078 0.000 1.141 207 S CA -0.867 57.360 58.200 0.045 0.000 1.027 207 S CB 1.765 64.965 63.200 -0.000 0.000 1.043 207 S HN 0.677 nan 8.310 nan 0.000 0.530 208 E N 1.009 121.233 120.200 0.040 0.000 2.085 208 E HA -0.185 4.164 4.350 -0.000 0.000 0.194 208 E C 1.742 178.371 176.600 0.048 0.000 0.994 208 E CA 1.726 58.146 56.400 0.032 0.000 0.801 208 E CB -0.115 29.585 29.700 -0.000 0.000 0.743 208 E HN 0.806 nan 8.360 nan 0.000 0.453 209 E N 0.137 120.353 120.200 0.027 0.000 2.072 209 E HA -0.084 4.266 4.350 -0.000 0.000 0.191 209 E C 1.872 178.485 176.600 0.022 0.000 0.985 209 E CA 0.984 57.395 56.400 0.018 0.000 0.801 209 E CB 0.034 29.731 29.700 -0.006 0.000 0.750 209 E HN -0.029 nan 8.360 nan 0.000 0.452 210 S N -0.300 115.406 115.700 0.009 0.000 2.535 210 S HA 0.026 4.496 4.470 -0.000 0.000 0.214 210 S C 1.140 175.745 174.600 0.008 0.000 0.980 210 S CA -0.386 57.802 58.200 -0.021 0.000 0.907 210 S CB -0.044 63.091 63.200 -0.108 0.000 0.790 210 S HN 0.296 nan 8.310 nan 0.000 0.510 211 Y N 3.253 123.536 120.300 -0.029 0.000 2.002 211 Y HA -0.310 4.240 4.550 -0.000 0.000 0.268 211 Y C 2.125 178.021 175.900 -0.006 0.000 1.177 211 Y CA 1.918 60.007 58.100 -0.018 0.000 1.111 211 Y CB -0.201 38.251 38.460 -0.013 0.000 0.952 211 Y HN 0.075 nan 8.280 nan 0.000 0.491 212 K N -0.276 120.198 120.400 0.123 0.000 2.032 212 K HA -0.212 4.108 4.320 -0.000 0.000 0.209 212 K C 1.747 178.319 176.600 -0.047 0.000 1.048 212 K CA 1.833 58.149 56.287 0.047 0.000 0.927 212 K CB -0.406 32.156 32.500 0.104 0.000 0.712 212 K HN 0.424 nan 8.250 nan 0.000 0.441 213 D N 0.242 120.627 120.400 -0.025 0.000 2.097 213 D HA -0.105 4.535 4.640 -0.000 0.000 0.195 213 D C 2.059 178.328 176.300 -0.052 0.000 0.989 213 D CA 1.093 55.082 54.000 -0.018 0.000 0.827 213 D CB -0.309 40.495 40.800 0.008 0.000 0.966 213 D HN 0.003 nan 8.370 nan 0.000 0.456 214 S N -0.164 115.477 115.700 -0.099 0.000 2.359 214 S HA -0.146 4.324 4.470 -0.000 0.000 0.224 214 S C 2.128 176.643 174.600 -0.142 0.000 1.035 214 S CA 1.481 59.615 58.200 -0.110 0.000 1.018 214 S CB -0.466 62.650 63.200 -0.140 0.000 0.876 214 S HN 0.280 nan 8.310 nan 0.000 0.448 215 T N 2.428 116.817 114.554 -0.274 0.000 2.720 215 T HA -0.072 4.278 4.350 -0.000 0.000 0.268 215 T C 1.757 176.394 174.700 -0.106 0.000 1.037 215 T CA 1.222 63.164 62.100 -0.262 0.000 1.144 215 T CB -0.434 68.103 68.868 -0.552 0.000 0.864 215 T HN 0.203 nan 8.240 nan 0.000 0.444 216 L N 1.173 122.351 121.223 -0.075 0.000 2.012 216 L HA 0.007 4.346 4.340 -0.000 0.000 0.210 216 L C 2.114 178.979 176.870 -0.007 0.000 1.073 216 L CA 1.675 56.500 54.840 -0.025 0.000 0.748 216 L CB -0.787 41.265 42.059 -0.011 0.000 0.891 216 L HN 0.308 nan 8.230 nan 0.000 0.431 217 I N -1.115 119.455 120.570 -0.000 0.000 2.226 217 I HA -0.340 3.830 4.170 -0.000 0.000 0.245 217 I C 2.484 178.631 176.117 0.051 0.000 1.100 217 I CA 1.640 62.955 61.300 0.025 0.000 1.374 217 I CB -0.311 37.713 38.000 0.041 0.000 1.057 217 I HN 0.306 nan 8.210 nan 0.000 0.413 218 M N -0.229 119.410 119.600 0.065 0.000 2.108 218 M HA -0.265 4.215 4.480 -0.000 0.000 0.261 218 M C 2.404 178.829 176.300 0.208 0.000 1.066 218 M CA 1.771 57.183 55.300 0.187 0.000 1.107 218 M CB -0.397 32.272 32.600 0.116 0.000 1.356 218 M HN 0.137 nan 8.290 nan 0.000 0.406 219 Q N 0.791 120.644 119.800 0.089 0.000 2.167 219 Q HA -0.056 4.284 4.340 -0.000 0.000 0.202 219 Q C 1.739 177.703 176.000 -0.061 0.000 0.970 219 Q CA 1.545 57.358 55.803 0.017 0.000 0.855 219 Q CB -0.362 28.377 28.738 0.001 0.000 0.911 219 Q HN 0.547 nan 8.270 nan 0.000 0.438 220 L N -0.640 120.553 121.223 -0.049 0.000 2.056 220 L HA -0.175 4.165 4.340 -0.000 0.000 0.207 220 L C 2.232 179.006 176.870 -0.160 0.000 1.078 220 L CA 0.885 55.667 54.840 -0.096 0.000 0.749 220 L CB -0.474 41.553 42.059 -0.053 0.000 0.901 220 L HN 0.266 nan 8.230 nan 0.000 0.433 221 L N -0.559 120.607 121.223 -0.094 0.000 2.012 221 L HA -0.231 4.108 4.340 -0.000 0.000 0.210 221 L C 2.812 179.501 176.870 -0.301 0.000 1.073 221 L CA 1.122 55.884 54.840 -0.130 0.000 0.748 221 L CB -0.418 41.670 42.059 0.049 0.000 0.891 221 L HN 0.175 nan 8.230 nan 0.000 0.431 222 R N 0.331 120.602 120.500 -0.383 0.000 2.096 222 R HA -0.153 4.187 4.340 -0.000 0.000 0.235 222 R C 1.780 177.844 176.300 -0.393 0.000 1.127 222 R CA 1.498 57.267 56.100 -0.552 0.000 0.968 222 R CB -0.467 29.413 30.300 -0.700 0.000 0.861 222 R HN 0.323 nan 8.270 nan 0.000 0.440 223 D N -0.374 119.833 120.400 -0.323 0.000 2.183 223 D HA -0.089 4.551 4.640 -0.000 0.000 0.203 223 D C 1.253 177.278 176.300 -0.457 0.000 0.969 223 D CA 0.824 54.639 54.000 -0.309 0.000 0.842 223 D CB -0.251 40.412 40.800 -0.228 0.000 0.957 223 D HN 0.186 nan 8.370 nan 0.000 0.484 224 N N 0.515 118.837 118.700 -0.629 0.000 2.142 224 N HA -0.051 4.689 4.740 -0.000 0.000 0.186 224 N C 2.064 176.884 175.510 -1.149 0.000 1.023 224 N CA 0.368 52.692 53.050 -1.210 0.000 0.852 224 N CB -0.382 37.087 38.487 -1.697 0.000 0.998 224 N HN 0.220 nan 8.380 nan 0.000 0.424 225 L N 0.386 121.231 121.223 -0.630 0.000 2.042 225 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 225 L C 2.192 178.929 176.870 -0.221 0.000 1.076 225 L CA 1.161 55.828 54.840 -0.289 0.000 0.749 225 L CB -0.813 41.116 42.059 -0.217 0.000 0.893 225 L HN 0.163 nan 8.230 nan 0.000 0.432 226 T N 0.140 114.532 114.554 -0.270 0.000 2.674 226 T HA -0.208 4.142 4.350 -0.000 0.000 0.265 226 T C 1.816 176.423 174.700 -0.156 0.000 1.039 226 T CA 1.581 63.572 62.100 -0.182 0.000 1.150 226 T CB -0.302 68.458 68.868 -0.180 0.000 0.864 226 T HN 0.145 nan 8.240 nan 0.000 0.427 227 L N 0.053 121.122 121.223 -0.257 0.000 2.012 227 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 227 L C 1.698 178.550 176.870 -0.030 0.000 1.073 227 L CA 1.718 56.439 54.840 -0.198 0.000 0.748 227 L CB -0.832 41.008 42.059 -0.365 0.000 0.891 227 L HN 0.393 nan 8.230 nan 0.000 0.431 228 W N -1.159 120.040 121.300 -0.169 0.000 3.180 228 W HA 0.212 4.871 4.660 -0.001 0.000 0.254 228 W C 1.926 178.428 176.519 -0.028 0.000 1.318 228 W CA 0.660 57.925 57.345 -0.134 0.000 1.608 228 W CB -1.192 28.138 29.460 -0.217 0.000 1.124 228 W HN 0.153 nan 8.180 nan 0.000 0.694 229 T N -0.461 114.180 114.554 0.145 0.000 3.084 229 T HA 0.215 4.565 4.350 -0.000 0.000 0.270 229 T C 1.089 175.819 174.700 0.051 0.000 1.008 229 T CA 0.283 62.435 62.100 0.086 0.000 0.900 229 T CB -0.376 68.519 68.868 0.045 0.000 1.084 229 T HN -0.016 nan 8.240 nan 0.000 0.538 230 S N 1.034 116.766 115.700 0.052 0.000 2.887 230 S HA 0.442 4.912 4.470 -0.000 0.000 0.337 230 S C 0.898 175.519 174.600 0.035 0.000 1.209 230 S CA 0.973 59.192 58.200 0.032 0.000 1.186 230 S CB -0.762 62.460 63.200 0.038 0.000 0.925 230 S HN 0.684 nan 8.310 nan 0.000 0.522 231 D N 0.296 120.708 120.400 0.020 0.000 2.059 231 D HA 0.586 5.226 4.640 -0.000 0.000 0.066 231 D C 1.111 177.417 176.300 0.010 0.000 1.479 231 D CA 1.236 55.247 54.000 0.018 0.000 1.002 231 D CB -1.456 39.357 40.800 0.022 0.000 2.934 231 D HN 2.156 nan 8.370 nan 0.000 0.201 232 T N 0.000 114.558 114.554 0.007 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.102 62.100 0.003 0.000 1.349 232 T CB 0.000 68.868 68.868 -0.001 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658