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 2o02_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 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 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.290 55.300 -0.016 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 D N 2.798 123.188 120.400 -0.016 0.000 2.383 2 D HA 0.121 4.761 4.640 0.001 0.000 0.252 2 D C 0.915 177.204 176.300 -0.019 0.000 1.166 2 D CA 0.474 54.465 54.000 -0.016 0.000 0.879 2 D CB 1.260 42.052 40.800 -0.013 0.000 1.164 2 D HN 0.578 nan 8.370 nan 0.000 0.462 3 K N 3.272 123.659 120.400 -0.021 0.000 2.063 3 K HA -0.248 4.073 4.320 0.001 0.000 0.208 3 K C 1.122 177.711 176.600 -0.018 0.000 1.048 3 K CA 1.629 57.902 56.287 -0.024 0.000 0.928 3 K CB -0.044 32.440 32.500 -0.027 0.000 0.713 3 K HN 0.533 nan 8.250 nan 0.000 0.442 4 N N 0.402 119.094 118.700 -0.014 0.000 2.166 4 N HA -0.184 4.557 4.740 0.001 0.000 0.186 4 N C 1.790 177.294 175.510 -0.011 0.000 1.019 4 N CA 1.150 54.194 53.050 -0.011 0.000 0.856 4 N CB -0.029 38.452 38.487 -0.009 0.000 0.993 4 N HN 0.332 nan 8.380 nan 0.000 0.426 5 E N 1.154 121.347 120.200 -0.012 0.000 2.058 5 E HA -0.184 4.167 4.350 0.001 0.000 0.194 5 E C 1.955 178.547 176.600 -0.013 0.000 0.997 5 E CA 0.861 57.254 56.400 -0.012 0.000 0.801 5 E CB -0.000 29.692 29.700 -0.012 0.000 0.746 5 E HN 0.321 nan 8.360 nan 0.000 0.450 6 L N 0.176 121.390 121.223 -0.015 0.000 2.012 6 L HA -0.209 4.132 4.340 0.001 0.000 0.210 6 L C 2.537 179.400 176.870 -0.012 0.000 1.073 6 L CA 0.855 55.685 54.840 -0.016 0.000 0.748 6 L CB -0.283 41.764 42.059 -0.020 0.000 0.891 6 L HN 0.109 nan 8.230 nan 0.000 0.431 7 V N -0.805 119.103 119.914 -0.010 0.000 2.407 7 V HA -0.269 3.852 4.120 0.001 0.000 0.248 7 V C 2.493 178.585 176.094 -0.003 0.000 1.055 7 V CA 1.465 63.762 62.300 -0.004 0.000 1.049 7 V CB -0.504 31.317 31.823 -0.003 0.000 0.662 7 V HN 0.491 nan 8.190 nan 0.000 0.455 8 Q N -0.064 119.732 119.800 -0.007 0.000 2.172 8 Q HA -0.150 4.191 4.340 0.001 0.000 0.200 8 Q C 2.263 178.257 176.000 -0.010 0.000 0.964 8 Q CA 1.180 56.978 55.803 -0.007 0.000 0.855 8 Q CB -0.231 28.503 28.738 -0.008 0.000 0.918 8 Q HN 0.619 nan 8.270 nan 0.000 0.444 9 K N 0.633 121.025 120.400 -0.013 0.000 2.057 9 K HA -0.062 4.258 4.320 0.001 0.000 0.207 9 K C 2.087 178.676 176.600 -0.020 0.000 1.049 9 K CA 1.187 57.464 56.287 -0.018 0.000 0.931 9 K CB -0.140 32.349 32.500 -0.019 0.000 0.714 9 K HN 0.129 nan 8.250 nan 0.000 0.440 10 A N 1.661 124.474 122.820 -0.012 0.000 1.930 10 A HA -0.190 4.131 4.320 0.001 0.000 0.217 10 A C 1.838 179.420 177.584 -0.003 0.000 1.175 10 A CA 1.493 53.526 52.037 -0.007 0.000 0.627 10 A CB -0.254 18.750 19.000 0.008 0.000 0.815 10 A HN 0.176 nan 8.150 nan 0.000 0.443 11 K N -0.431 119.969 120.400 -0.000 0.000 2.057 11 K HA -0.002 4.319 4.320 0.001 0.000 0.207 11 K C 1.858 178.450 176.600 -0.013 0.000 1.049 11 K CA 1.243 57.531 56.287 0.002 0.000 0.931 11 K CB -0.351 32.152 32.500 0.004 0.000 0.714 11 K HN 0.434 nan 8.250 nan 0.000 0.440 12 L N 0.544 121.754 121.223 -0.022 0.000 2.046 12 L HA -0.220 4.120 4.340 0.001 0.000 0.208 12 L C 2.562 179.396 176.870 -0.060 0.000 1.077 12 L CA 1.158 55.977 54.840 -0.035 0.000 0.747 12 L CB -0.519 41.520 42.059 -0.032 0.000 0.896 12 L HN 0.241 nan 8.230 nan 0.000 0.432 13 A N -0.331 122.448 122.820 -0.069 0.000 1.883 13 A HA -0.294 4.027 4.320 0.001 0.000 0.217 13 A C 2.227 179.700 177.584 -0.185 0.000 1.186 13 A CA 2.003 53.971 52.037 -0.115 0.000 0.624 13 A CB -0.612 18.330 19.000 -0.096 0.000 0.822 13 A HN 0.497 nan 8.150 nan 0.000 0.444 14 E N -0.428 119.705 120.200 -0.112 0.000 2.070 14 E HA -0.302 4.049 4.350 0.001 0.000 0.197 14 E C 2.187 178.719 176.600 -0.114 0.000 1.004 14 E CA 1.697 58.042 56.400 -0.092 0.000 0.805 14 E CB -0.196 29.539 29.700 0.057 0.000 0.744 14 E HN 0.762 nan 8.360 nan 0.000 0.451 15 Q N -0.480 119.281 119.800 -0.066 0.000 2.124 15 Q HA -0.099 4.241 4.340 0.001 0.000 0.202 15 Q C 1.908 177.858 176.000 -0.084 0.000 0.977 15 Q CA 1.287 57.060 55.803 -0.050 0.000 0.850 15 Q CB -0.068 28.653 28.738 -0.028 0.000 0.901 15 Q HN 0.330 nan 8.270 nan 0.000 0.429 16 A N 0.618 123.366 122.820 -0.121 0.000 2.235 16 A HA -0.070 4.250 4.320 0.001 0.000 0.208 16 A C -0.022 177.440 177.584 -0.205 0.000 1.172 16 A CA 0.265 52.224 52.037 -0.131 0.000 0.786 16 A CB -0.213 18.719 19.000 -0.115 0.000 0.804 16 A HN 0.413 nan 8.150 nan 0.000 0.479 17 E N -0.939 119.056 120.200 -0.341 0.000 2.297 17 E HA -0.214 4.136 4.350 0.001 0.000 0.228 17 E C -0.464 175.750 176.600 -0.643 0.000 1.213 17 E CA 0.443 56.477 56.400 -0.610 0.000 0.712 17 E CB -1.236 28.337 29.700 -0.211 0.000 1.202 17 E HN 0.675 nan 8.360 nan 0.000 0.376 18 R N 0.682 120.814 120.500 -0.612 0.000 2.664 18 R HA 0.188 4.529 4.340 0.001 0.000 0.281 18 R C 0.044 176.149 176.300 -0.325 0.000 1.383 18 R CA -0.306 55.591 56.100 -0.338 0.000 1.563 18 R CB 0.307 30.494 30.300 -0.187 0.000 1.131 18 R HN 0.168 nan 8.270 nan 0.000 0.599 19 Y N -0.086 120.193 120.300 -0.036 0.000 2.457 19 Y HA -0.096 4.454 4.550 0.001 0.000 0.292 19 Y C 1.591 177.431 175.900 -0.099 0.000 1.125 19 Y CA 0.696 58.760 58.100 -0.060 0.000 1.254 19 Y CB 0.209 38.641 38.460 -0.047 0.000 1.012 19 Y HN 0.338 nan 8.280 nan 0.000 0.555 20 D N 0.043 120.469 120.400 0.042 0.000 2.123 20 D HA -0.142 4.499 4.640 0.001 0.000 0.200 20 D C 1.519 177.789 176.300 -0.051 0.000 0.976 20 D CA 1.296 55.282 54.000 -0.022 0.000 0.831 20 D CB -0.223 40.573 40.800 -0.006 0.000 0.974 20 D HN 0.284 nan 8.370 nan 0.000 0.469 21 D N 0.162 120.534 120.400 -0.048 0.000 2.144 21 D HA -0.127 4.513 4.640 0.001 0.000 0.199 21 D C 2.027 178.295 176.300 -0.053 0.000 0.984 21 D CA 0.444 54.413 54.000 -0.051 0.000 0.834 21 D CB -0.259 40.506 40.800 -0.059 0.000 0.955 21 D HN 0.198 nan 8.370 nan 0.000 0.465 22 M N 0.425 119.994 119.600 -0.052 0.000 2.086 22 M HA -0.180 4.301 4.480 0.001 0.000 0.261 22 M C 2.028 178.295 176.300 -0.055 0.000 1.067 22 M CA 1.721 57.005 55.300 -0.027 0.000 1.116 22 M CB 0.035 32.652 32.600 0.029 0.000 1.348 22 M HN 0.017 nan 8.290 nan 0.000 0.407 23 A N 0.018 122.753 122.820 -0.141 0.000 1.933 23 A HA -0.036 4.285 4.320 0.001 0.000 0.218 23 A C 2.241 179.731 177.584 -0.157 0.000 1.175 23 A CA 1.790 53.630 52.037 -0.328 0.000 0.628 23 A CB -1.018 17.498 19.000 -0.806 0.000 0.814 23 A HN 0.657 nan 8.150 nan 0.000 0.444 24 A N -1.035 121.730 122.820 -0.093 0.000 1.930 24 A HA -0.132 4.188 4.320 0.001 0.000 0.217 24 A C 2.282 179.859 177.584 -0.011 0.000 1.175 24 A CA 1.567 53.589 52.037 -0.025 0.000 0.627 24 A CB -1.209 17.778 19.000 -0.022 0.000 0.815 24 A HN 0.585 nan 8.150 nan 0.000 0.443 25 C N -0.973 118.315 119.300 -0.020 0.000 2.432 25 C HA -0.112 4.349 4.460 0.001 0.000 0.277 25 C C 2.823 177.810 174.990 -0.004 0.000 1.249 25 C CA 1.372 60.381 59.018 -0.014 0.000 1.725 25 C CB -0.932 26.799 27.740 -0.015 0.000 2.028 25 C HN 0.566 nan 8.230 nan 0.000 0.477 26 M N 0.596 120.203 119.600 0.013 0.000 2.349 26 M HA -0.029 4.451 4.480 0.001 0.000 0.266 26 M C 2.093 178.422 176.300 0.048 0.000 1.076 26 M CA 1.164 56.487 55.300 0.038 0.000 1.126 26 M CB -1.302 31.344 32.600 0.076 0.000 1.392 26 M HN 0.469 nan 8.290 nan 0.000 0.440 27 K N 0.034 120.484 120.400 0.084 0.000 2.057 27 K HA -0.086 4.235 4.320 0.001 0.000 0.206 27 K C 2.041 178.619 176.600 -0.037 0.000 1.050 27 K CA 1.581 57.914 56.287 0.076 0.000 0.935 27 K CB 0.159 32.745 32.500 0.144 0.000 0.715 27 K HN 0.117 nan 8.250 nan 0.000 0.439 28 S N 0.372 116.052 115.700 -0.033 0.000 2.368 28 S HA -0.114 4.357 4.470 0.001 0.000 0.225 28 S C 1.906 176.445 174.600 -0.102 0.000 1.030 28 S CA 1.335 59.495 58.200 -0.066 0.000 0.999 28 S CB -0.158 63.019 63.200 -0.039 0.000 0.844 28 S HN 0.154 nan 8.310 nan 0.000 0.459 29 V N 1.612 121.478 119.914 -0.080 0.000 2.295 29 V HA -0.191 3.929 4.120 0.001 0.000 0.246 29 V C 2.513 178.508 176.094 -0.166 0.000 1.049 29 V CA 2.158 64.403 62.300 -0.091 0.000 1.024 29 V CB -1.358 30.436 31.823 -0.049 0.000 0.648 29 V HN 0.504 nan 8.190 nan 0.000 0.447 30 T N -0.354 114.084 114.554 -0.194 0.000 2.746 30 T HA -0.199 4.152 4.350 0.001 0.000 0.267 30 T C 1.713 175.970 174.700 -0.739 0.000 1.039 30 T CA 1.551 63.455 62.100 -0.326 0.000 1.142 30 T CB -0.293 68.434 68.868 -0.236 0.000 0.866 30 T HN 0.589 nan 8.240 nan 0.000 0.444 31 E N 0.931 120.703 120.200 -0.713 0.000 2.409 31 E HA -0.085 4.266 4.350 0.001 0.000 0.198 31 E C 2.260 178.546 176.600 -0.522 0.000 1.024 31 E CA 0.431 56.290 56.400 -0.903 0.000 0.861 31 E CB -0.068 29.408 29.700 -0.373 0.000 0.788 31 E HN 0.584 nan 8.360 nan 0.000 0.521 32 Q N -0.704 118.896 119.800 -0.333 0.000 2.230 32 Q HA -0.049 4.292 4.340 0.001 0.000 0.202 32 Q C 1.343 177.269 176.000 -0.123 0.000 0.963 32 Q CA 0.859 56.564 55.803 -0.164 0.000 0.866 32 Q CB 0.374 29.040 28.738 -0.119 0.000 0.931 32 Q HN 0.436 nan 8.270 nan 0.000 0.452 33 G N -0.047 108.638 108.800 -0.191 0.000 2.179 33 G HA2 -0.228 3.733 3.960 0.001 0.000 0.220 33 G HA3 -0.228 3.733 3.960 0.001 0.000 0.220 33 G C 0.116 175.036 174.900 0.033 0.000 0.990 33 G CA -0.065 45.042 45.100 0.013 0.000 0.646 33 G HN 0.517 nan 8.290 nan 0.000 0.517 34 A N 0.060 122.869 122.820 -0.019 0.000 2.322 34 A HA 0.680 5.001 4.320 0.001 0.000 0.269 34 A C 0.498 178.084 177.584 0.004 0.000 1.094 34 A CA 0.441 52.478 52.037 0.000 0.000 0.807 34 A CB 0.511 19.505 19.000 -0.010 0.000 1.047 34 A HN 0.674 nan 8.150 nan 0.000 0.487 35 E N 1.427 121.638 120.200 0.020 0.000 2.376 35 E HA 0.250 4.600 4.350 0.001 0.000 0.266 35 E C -0.705 175.912 176.600 0.029 0.000 1.009 35 E CA -0.196 56.223 56.400 0.032 0.000 0.902 35 E CB 0.254 29.977 29.700 0.039 0.000 0.972 35 E HN 0.539 nan 8.360 nan 0.000 0.439 36 L N 3.669 124.919 121.223 0.046 0.000 2.439 36 L HA 0.078 4.418 4.340 0.001 0.000 0.269 36 L C 0.936 177.826 176.870 0.034 0.000 1.179 36 L CA -0.384 54.481 54.840 0.041 0.000 0.828 36 L CB 0.915 43.023 42.059 0.081 0.000 1.106 36 L HN 0.671 nan 8.230 nan 0.000 0.467 37 S N 1.347 117.053 115.700 0.009 0.000 2.596 37 S HA 0.029 4.500 4.470 0.001 0.000 0.260 37 S C 0.839 175.417 174.600 -0.036 0.000 1.336 37 S CA -0.301 57.894 58.200 -0.009 0.000 0.993 37 S CB 0.521 63.715 63.200 -0.011 0.000 0.923 37 S HN 0.694 nan 8.310 nan 0.000 0.567 38 N N 0.693 119.356 118.700 -0.061 0.000 2.104 38 N HA -0.195 4.546 4.740 0.001 0.000 0.190 38 N C 1.918 177.369 175.510 -0.098 0.000 1.024 38 N CA 1.394 54.374 53.050 -0.116 0.000 0.853 38 N CB -0.231 38.198 38.487 -0.095 0.000 1.008 38 N HN 0.859 nan 8.380 nan 0.000 0.424 39 E N 1.397 121.567 120.200 -0.049 0.000 2.038 39 E HA -0.253 4.097 4.350 0.001 0.000 0.195 39 E C 1.522 178.113 176.600 -0.015 0.000 1.000 39 E CA 1.350 57.735 56.400 -0.025 0.000 0.803 39 E CB 0.081 29.774 29.700 -0.011 0.000 0.750 39 E HN 0.387 nan 8.360 nan 0.000 0.448 40 E N 0.131 120.325 120.200 -0.010 0.000 2.072 40 E HA -0.193 4.158 4.350 0.001 0.000 0.191 40 E C 2.304 178.919 176.600 0.025 0.000 0.985 40 E CA 0.823 57.229 56.400 0.011 0.000 0.801 40 E CB -0.166 29.540 29.700 0.010 0.000 0.750 40 E HN 0.170 nan 8.360 nan 0.000 0.452 41 R N 0.996 121.492 120.500 -0.007 0.000 2.091 41 R HA -0.176 4.165 4.340 0.001 0.000 0.238 41 R C 1.663 177.941 176.300 -0.037 0.000 1.136 41 R CA 1.681 57.768 56.100 -0.021 0.000 0.959 41 R CB -0.084 30.077 30.300 -0.230 0.000 0.856 41 R HN 0.119 nan 8.270 nan 0.000 0.437 42 N N 0.705 119.359 118.700 -0.076 0.000 2.188 42 N HA -0.112 4.629 4.740 0.001 0.000 0.184 42 N C 1.889 177.458 175.510 0.098 0.000 1.018 42 N CA 1.064 54.125 53.050 0.017 0.000 0.858 42 N CB -0.234 38.257 38.487 0.005 0.000 0.989 42 N HN 0.252 nan 8.380 nan 0.000 0.426 43 L N 0.125 121.394 121.223 0.077 0.000 2.056 43 L HA -0.113 4.227 4.340 0.001 0.000 0.207 43 L C 2.217 179.167 176.870 0.133 0.000 1.078 43 L CA 0.563 55.460 54.840 0.096 0.000 0.749 43 L CB -0.450 41.648 42.059 0.066 0.000 0.901 43 L HN 0.122 nan 8.230 nan 0.000 0.433 44 L N -0.676 120.637 121.223 0.150 0.000 2.012 44 L HA -0.241 4.099 4.340 0.001 0.000 0.210 44 L C 2.735 179.789 176.870 0.307 0.000 1.073 44 L CA 2.058 57.033 54.840 0.225 0.000 0.748 44 L CB -0.595 41.597 42.059 0.221 0.000 0.891 44 L HN 0.186 nan 8.230 nan 0.000 0.431 45 S N -1.614 114.270 115.700 0.307 0.000 2.368 45 S HA -0.136 4.335 4.470 0.001 0.000 0.224 45 S C 1.965 176.738 174.600 0.288 0.000 1.029 45 S CA 1.360 59.780 58.200 0.366 0.000 0.988 45 S CB -0.363 63.134 63.200 0.495 0.000 0.838 45 S HN 0.307 nan 8.310 nan 0.000 0.462 46 V N 2.040 122.082 119.914 0.212 0.000 2.343 46 V HA -0.134 3.987 4.120 0.001 0.000 0.247 46 V C 2.818 178.962 176.094 0.082 0.000 1.051 46 V CA 1.788 64.166 62.300 0.129 0.000 1.036 46 V CB -1.278 30.619 31.823 0.125 0.000 0.654 46 V HN 0.606 nan 8.190 nan 0.000 0.451 47 A N -1.145 121.748 122.820 0.122 0.000 1.858 47 A HA -0.220 4.101 4.320 0.001 0.000 0.216 47 A C 2.071 179.635 177.584 -0.034 0.000 1.190 47 A CA 1.869 53.940 52.037 0.057 0.000 0.617 47 A CB -0.794 18.200 19.000 -0.010 0.000 0.827 47 A HN 0.547 nan 8.150 nan 0.000 0.443 48 Y N 0.326 120.696 120.300 0.116 0.000 2.293 48 Y HA -0.147 4.404 4.550 0.001 0.000 0.291 48 Y C 2.404 178.418 175.900 0.191 0.000 1.137 48 Y CA 1.722 59.909 58.100 0.145 0.000 1.202 48 Y CB -0.078 38.452 38.460 0.116 0.000 0.990 48 Y HN 0.430 nan 8.280 nan 0.000 0.537 49 K N 0.297 120.876 120.400 0.299 0.000 2.097 49 K HA -0.202 4.119 4.320 0.001 0.000 0.206 49 K C 1.581 178.170 176.600 -0.018 0.000 1.049 49 K CA 1.757 58.146 56.287 0.169 0.000 0.933 49 K CB -0.222 32.342 32.500 0.107 0.000 0.717 49 K HN 0.292 nan 8.250 nan 0.000 0.442 50 N N 0.594 119.199 118.700 -0.158 0.000 2.171 50 N HA -0.107 4.633 4.740 0.001 0.000 0.184 50 N C 1.981 177.396 175.510 -0.159 0.000 1.021 50 N CA 1.275 54.121 53.050 -0.340 0.000 0.854 50 N CB -0.082 37.807 38.487 -0.997 0.000 0.994 50 N HN 0.026 nan 8.380 nan 0.000 0.426 51 V N 1.101 120.978 119.914 -0.061 0.000 2.255 51 V HA -0.166 3.954 4.120 0.001 0.000 0.247 51 V C 2.397 178.517 176.094 0.043 0.000 1.051 51 V CA 1.370 63.679 62.300 0.015 0.000 1.018 51 V CB -0.547 31.271 31.823 -0.008 0.000 0.641 51 V HN 0.103 nan 8.190 nan 0.000 0.445 52 V N 0.518 120.485 119.914 0.087 0.000 2.453 52 V HA -0.054 4.067 4.120 0.001 0.000 0.247 52 V C 2.445 178.471 176.094 -0.112 0.000 1.048 52 V CA 2.044 64.366 62.300 0.037 0.000 1.049 52 V CB -0.450 31.451 31.823 0.130 0.000 0.672 52 V HN 0.579 nan 8.190 nan 0.000 0.457 53 G N -0.587 108.132 108.800 -0.134 0.000 2.442 53 G HA2 -0.239 3.721 3.960 0.001 0.000 0.219 53 G HA3 -0.239 3.721 3.960 0.001 0.000 0.219 53 G C 1.746 176.591 174.900 -0.091 0.000 1.141 53 G CA 1.032 46.034 45.100 -0.163 0.000 0.763 53 G HN 0.694 nan 8.290 nan 0.000 0.554 54 A N 0.670 123.460 122.820 -0.051 0.000 1.902 54 A HA 0.011 4.332 4.320 0.001 0.000 0.217 54 A C 2.486 180.072 177.584 0.003 0.000 1.181 54 A CA 1.886 53.917 52.037 -0.010 0.000 0.623 54 A CB -0.304 18.706 19.000 0.016 0.000 0.818 54 A HN 0.284 nan 8.150 nan 0.000 0.443 55 R N -0.383 120.113 120.500 -0.006 0.000 2.090 55 R HA 0.045 4.386 4.340 0.001 0.000 0.228 55 R C 2.325 178.646 176.300 0.034 0.000 1.110 55 R CA 1.402 57.510 56.100 0.013 0.000 0.973 55 R CB -0.379 29.925 30.300 0.007 0.000 0.869 55 R HN 0.569 nan 8.270 nan 0.000 0.440 56 R N -0.632 119.843 120.500 -0.042 0.000 2.083 56 R HA -0.126 4.214 4.340 0.001 0.000 0.237 56 R C 2.381 178.736 176.300 0.092 0.000 1.137 56 R CA 1.792 57.874 56.100 -0.030 0.000 0.951 56 R CB -0.573 29.606 30.300 -0.203 0.000 0.851 56 R HN 0.165 nan 8.270 nan 0.000 0.434 57 S N 0.230 115.955 115.700 0.043 0.000 2.356 57 S HA -0.139 4.331 4.470 0.001 0.000 0.223 57 S C 1.992 176.647 174.600 0.092 0.000 1.032 57 S CA 1.740 59.977 58.200 0.063 0.000 1.005 57 S CB -0.112 63.105 63.200 0.029 0.000 0.867 57 S HN 0.278 nan 8.310 nan 0.000 0.449 58 S N 0.076 115.826 115.700 0.083 0.000 2.370 58 S HA -0.145 4.326 4.470 0.001 0.000 0.226 58 S C 1.240 175.896 174.600 0.093 0.000 1.033 58 S CA 1.425 59.667 58.200 0.071 0.000 1.011 58 S CB -0.672 62.549 63.200 0.035 0.000 0.852 58 S HN 0.806 nan 8.310 nan 0.000 0.457 59 W N 2.498 123.769 121.300 -0.048 0.000 2.338 59 W HA -0.103 4.558 4.660 0.001 0.000 0.304 59 W C 2.355 178.867 176.519 -0.011 0.000 1.212 59 W CA 1.280 58.601 57.345 -0.041 0.000 1.264 59 W CB -0.188 29.248 29.460 -0.040 0.000 1.142 59 W HN 0.124 nan 8.180 nan 0.000 0.512 60 R N -0.596 120.071 120.500 0.279 0.000 2.092 60 R HA -0.142 4.199 4.340 0.001 0.000 0.231 60 R C 2.040 178.312 176.300 -0.047 0.000 1.119 60 R CA 1.749 57.929 56.100 0.132 0.000 0.970 60 R CB -0.869 29.564 30.300 0.222 0.000 0.864 60 R HN 0.150 nan 8.270 nan 0.000 0.440 61 V N 0.221 120.128 119.914 -0.011 0.000 2.307 61 V HA -0.205 3.915 4.120 0.001 0.000 0.245 61 V C 2.219 178.269 176.094 -0.073 0.000 1.045 61 V CA 1.591 63.878 62.300 -0.022 0.000 1.024 61 V CB -0.179 31.654 31.823 0.017 0.000 0.651 61 V HN 0.129 nan 8.190 nan 0.000 0.449 62 V N -0.553 119.297 119.914 -0.107 0.000 2.427 62 V HA -0.202 3.919 4.120 0.001 0.000 0.248 62 V C 2.616 178.562 176.094 -0.246 0.000 1.051 62 V CA 2.159 64.388 62.300 -0.119 0.000 1.048 62 V CB -0.487 31.292 31.823 -0.073 0.000 0.666 62 V HN 0.611 nan 8.190 nan 0.000 0.456 63 S N -0.610 114.803 115.700 -0.478 0.000 2.402 63 S HA -0.192 4.279 4.470 0.001 0.000 0.229 63 S C 2.295 176.726 174.600 -0.281 0.000 1.021 63 S CA 1.851 59.728 58.200 -0.538 0.000 0.974 63 S CB -0.304 62.235 63.200 -1.102 0.000 0.800 63 S HN 0.587 nan 8.310 nan 0.000 0.484 64 S N 0.632 116.215 115.700 -0.195 0.000 2.368 64 S HA 0.026 4.497 4.470 0.001 0.000 0.224 64 S C 1.777 176.330 174.600 -0.078 0.000 1.029 64 S CA 1.208 59.347 58.200 -0.102 0.000 0.988 64 S CB -0.507 62.657 63.200 -0.059 0.000 0.838 64 S HN 0.623 nan 8.310 nan 0.000 0.462 65 I N 1.350 121.874 120.570 -0.076 0.000 2.286 65 I HA -0.136 4.035 4.170 0.001 0.000 0.248 65 I C 2.701 178.785 176.117 -0.054 0.000 1.115 65 I CA 1.593 62.863 61.300 -0.050 0.000 1.392 65 I CB -0.347 37.631 38.000 -0.037 0.000 1.065 65 I HN 0.488 nan 8.210 nan 0.000 0.418 66 E N 0.801 120.954 120.200 -0.078 0.000 2.077 66 E HA -0.272 4.078 4.350 0.001 0.000 0.193 66 E C 2.148 178.714 176.600 -0.058 0.000 0.989 66 E CA 1.262 57.621 56.400 -0.069 0.000 0.800 66 E CB 0.042 29.684 29.700 -0.097 0.000 0.746 66 E HN 0.550 nan 8.360 nan 0.000 0.452 67 Q N 0.165 119.925 119.800 -0.067 0.000 2.079 67 Q HA -0.123 4.218 4.340 0.001 0.000 0.200 67 Q C 1.884 177.866 176.000 -0.030 0.000 0.974 67 Q CA 1.321 57.098 55.803 -0.044 0.000 0.840 67 Q CB 0.025 28.736 28.738 -0.046 0.000 0.898 67 Q HN 0.102 nan 8.270 nan 0.000 0.430 68 K N 0.164 120.546 120.400 -0.031 0.000 2.525 68 K HA -0.027 4.294 4.320 0.001 0.000 0.192 68 K C 1.108 177.697 176.600 -0.018 0.000 1.029 68 K CA 1.153 57.428 56.287 -0.021 0.000 1.029 68 K CB 0.328 32.816 32.500 -0.020 0.000 0.814 68 K HN 0.240 nan 8.250 nan 0.000 0.503 69 T N -2.397 112.144 114.554 -0.021 0.000 3.182 69 T HA 0.109 4.460 4.350 0.001 0.000 0.277 69 T C 0.029 174.720 174.700 -0.015 0.000 1.013 69 T CA -0.583 61.507 62.100 -0.017 0.000 0.900 69 T CB 0.103 68.959 68.868 -0.019 0.000 1.098 69 T HN -0.104 nan 8.240 nan 0.000 0.543 70 E N 1.770 121.962 120.200 -0.014 0.000 2.415 70 E HA 0.407 4.757 4.350 0.001 0.000 0.263 70 E C 1.430 178.025 176.600 -0.008 0.000 0.995 70 E CA 1.279 57.673 56.400 -0.010 0.000 0.915 70 E CB -0.301 29.393 29.700 -0.009 0.000 0.951 70 E HN 0.519 nan 8.360 nan 0.000 0.449 71 G N 2.713 111.509 108.800 -0.007 0.000 2.159 71 G HA2 -0.192 3.769 3.960 0.001 0.000 0.256 71 G HA3 -0.192 3.769 3.960 0.001 0.000 0.256 71 G C 0.136 175.033 174.900 -0.006 0.000 0.977 71 G CA 0.204 45.301 45.100 -0.005 0.000 0.652 71 G HN 0.991 nan 8.290 nan 0.000 0.531 72 A N -0.310 122.506 122.820 -0.008 0.000 2.586 72 A HA 0.778 5.099 4.320 0.001 0.000 0.320 72 A C 0.710 178.289 177.584 -0.009 0.000 1.281 72 A CA 0.415 52.447 52.037 -0.009 0.000 0.775 72 A CB 0.639 19.633 19.000 -0.011 0.000 1.122 72 A HN 0.179 nan 8.150 nan 0.000 0.470 73 E N 1.168 121.363 120.200 -0.007 0.000 2.072 73 E HA -0.100 4.251 4.350 0.001 0.000 0.190 73 E C 1.606 178.202 176.600 -0.006 0.000 0.982 73 E CA 1.384 57.781 56.400 -0.006 0.000 0.803 73 E CB 0.031 29.729 29.700 -0.004 0.000 0.755 73 E HN 0.717 nan 8.360 nan 0.000 0.453 74 K N 0.686 121.081 120.400 -0.008 0.000 2.026 74 K HA -0.115 4.206 4.320 0.001 0.000 0.208 74 K C 2.096 178.688 176.600 -0.013 0.000 1.048 74 K CA 1.196 57.477 56.287 -0.011 0.000 0.929 74 K CB -0.089 32.404 32.500 -0.013 0.000 0.713 74 K HN -0.015 nan 8.250 nan 0.000 0.439 75 K N 0.880 121.271 120.400 -0.015 0.000 2.057 75 K HA -0.165 4.156 4.320 0.001 0.000 0.206 75 K C 2.337 178.927 176.600 -0.016 0.000 1.050 75 K CA 1.171 57.447 56.287 -0.019 0.000 0.935 75 K CB 0.014 32.502 32.500 -0.019 0.000 0.715 75 K HN 0.164 nan 8.250 nan 0.000 0.439 76 Q N 0.620 120.412 119.800 -0.013 0.000 2.079 76 Q HA -0.237 4.104 4.340 0.001 0.000 0.200 76 Q C 2.165 178.161 176.000 -0.006 0.000 0.974 76 Q CA 1.524 57.319 55.803 -0.012 0.000 0.840 76 Q CB 0.139 28.870 28.738 -0.012 0.000 0.898 76 Q HN 0.152 nan 8.270 nan 0.000 0.430 77 Q N 0.269 120.068 119.800 -0.002 0.000 2.119 77 Q HA -0.144 4.196 4.340 0.001 0.000 0.201 77 Q C 1.882 177.888 176.000 0.011 0.000 0.972 77 Q CA 1.708 57.514 55.803 0.005 0.000 0.847 77 Q CB -0.165 28.576 28.738 0.005 0.000 0.903 77 Q HN 0.450 nan 8.270 nan 0.000 0.433 78 M N -0.940 118.661 119.600 0.002 0.000 2.175 78 M HA -0.099 4.381 4.480 0.001 0.000 0.264 78 M C 1.849 178.167 176.300 0.029 0.000 1.063 78 M CA 1.678 56.980 55.300 0.003 0.000 1.119 78 M CB -0.131 32.451 32.600 -0.029 0.000 1.377 78 M HN 0.307 nan 8.290 nan 0.000 0.415 79 A N 0.520 123.350 122.820 0.017 0.000 1.902 79 A HA -0.213 4.108 4.320 0.001 0.000 0.217 79 A C 2.188 179.795 177.584 0.040 0.000 1.181 79 A CA 1.892 53.950 52.037 0.036 0.000 0.623 79 A CB -0.802 18.193 19.000 -0.008 0.000 0.818 79 A HN 0.625 nan 8.150 nan 0.000 0.443 80 R N -0.170 120.340 120.500 0.017 0.000 2.081 80 R HA -0.165 4.175 4.340 0.001 0.000 0.235 80 R C 1.980 178.311 176.300 0.052 0.000 1.131 80 R CA 1.835 57.945 56.100 0.016 0.000 0.960 80 R CB -0.264 30.043 30.300 0.012 0.000 0.856 80 R HN 0.679 nan 8.270 nan 0.000 0.436 81 E N -0.910 119.333 120.200 0.072 0.000 2.106 81 E HA -0.216 4.135 4.350 0.001 0.000 0.192 81 E C 1.634 178.326 176.600 0.154 0.000 0.984 81 E CA 1.104 57.560 56.400 0.094 0.000 0.806 81 E CB -0.128 29.623 29.700 0.085 0.000 0.750 81 E HN 0.342 nan 8.360 nan 0.000 0.458 82 Y N 1.553 121.853 120.300 0.000 0.000 2.200 82 Y HA -0.134 4.417 4.550 0.001 0.000 0.290 82 Y C 2.351 178.259 175.900 0.013 0.000 1.137 82 Y CA 1.470 59.573 58.100 0.005 0.000 1.163 82 Y CB -0.092 38.364 38.460 -0.008 0.000 0.988 82 Y HN -0.164 nan 8.280 nan 0.000 0.518 83 R N 0.524 121.035 120.500 0.019 0.000 2.091 83 R HA -0.208 4.133 4.340 0.001 0.000 0.238 83 R C 1.952 178.282 176.300 0.049 0.000 1.136 83 R CA 2.203 58.264 56.100 -0.064 0.000 0.959 83 R CB -0.262 29.950 30.300 -0.147 0.000 0.856 83 R HN 0.456 nan 8.270 nan 0.000 0.437 84 E N 0.224 120.462 120.200 0.065 0.000 2.106 84 E HA -0.214 4.136 4.350 0.001 0.000 0.192 84 E C 1.946 178.583 176.600 0.061 0.000 0.984 84 E CA 1.230 57.682 56.400 0.087 0.000 0.806 84 E CB -0.036 29.710 29.700 0.076 0.000 0.750 84 E HN 0.348 nan 8.360 nan 0.000 0.458 85 K N 1.403 121.818 120.400 0.026 0.000 2.009 85 K HA -0.194 4.126 4.320 0.001 0.000 0.210 85 K C 2.034 178.608 176.600 -0.044 0.000 1.049 85 K CA 1.537 57.820 56.287 -0.007 0.000 0.929 85 K CB -0.163 32.329 32.500 -0.014 0.000 0.714 85 K HN 0.045 nan 8.250 nan 0.000 0.440 86 I N 1.148 121.649 120.570 -0.115 0.000 2.315 86 I HA -0.223 3.948 4.170 0.001 0.000 0.248 86 I C 2.201 178.358 176.117 0.067 0.000 1.117 86 I CA 1.326 62.591 61.300 -0.058 0.000 1.404 86 I CB -0.274 37.670 38.000 -0.093 0.000 1.071 86 I HN 0.309 nan 8.210 nan 0.000 0.419 87 E N 0.328 120.619 120.200 0.152 0.000 2.118 87 E HA -0.206 4.144 4.350 0.001 0.000 0.195 87 E C 2.142 178.774 176.600 0.054 0.000 0.992 87 E CA 1.856 58.326 56.400 0.117 0.000 0.804 87 E CB -0.172 29.631 29.700 0.172 0.000 0.741 87 E HN 0.462 nan 8.360 nan 0.000 0.458 88 T N 0.939 115.524 114.554 0.051 0.000 2.708 88 T HA -0.152 4.198 4.350 0.001 0.000 0.266 88 T C 1.636 176.356 174.700 0.032 0.000 1.037 88 T CA 1.157 63.280 62.100 0.038 0.000 1.146 88 T CB -0.165 68.726 68.868 0.038 0.000 0.865 88 T HN 0.218 nan 8.240 nan 0.000 0.435 89 E N 0.586 120.803 120.200 0.028 0.000 2.058 89 E HA -0.102 4.249 4.350 0.001 0.000 0.194 89 E C 2.230 178.853 176.600 0.038 0.000 0.997 89 E CA 0.886 57.304 56.400 0.031 0.000 0.801 89 E CB -0.266 29.446 29.700 0.021 0.000 0.746 89 E HN 0.368 nan 8.360 nan 0.000 0.450 90 L N 0.710 121.949 121.223 0.027 0.000 2.056 90 L HA -0.178 4.163 4.340 0.001 0.000 0.207 90 L C 2.655 179.545 176.870 0.033 0.000 1.078 90 L CA 1.079 55.931 54.840 0.020 0.000 0.749 90 L CB -0.039 42.001 42.059 -0.033 0.000 0.901 90 L HN -0.019 nan 8.230 nan 0.000 0.433 91 R N 0.429 120.941 120.500 0.020 0.000 2.083 91 R HA -0.207 4.133 4.340 0.001 0.000 0.237 91 R C 1.853 178.168 176.300 0.024 0.000 1.137 91 R CA 2.122 58.234 56.100 0.020 0.000 0.951 91 R CB -0.541 29.770 30.300 0.018 0.000 0.851 91 R HN 0.408 nan 8.270 nan 0.000 0.434 92 D N -0.160 120.259 120.400 0.031 0.000 2.097 92 D HA -0.150 4.490 4.640 0.001 0.000 0.195 92 D C 1.933 178.258 176.300 0.042 0.000 0.989 92 D CA 1.584 55.603 54.000 0.031 0.000 0.827 92 D CB -0.178 40.645 40.800 0.039 0.000 0.966 92 D HN 0.303 nan 8.370 nan 0.000 0.456 93 I N 0.411 121.028 120.570 0.078 0.000 2.179 93 I HA -0.279 3.891 4.170 0.001 0.000 0.242 93 I C 2.490 178.643 176.117 0.061 0.000 1.088 93 I CA 0.741 62.118 61.300 0.128 0.000 1.357 93 I CB -0.163 37.955 38.000 0.197 0.000 1.051 93 I HN 0.059 nan 8.210 nan 0.000 0.409 94 C N 0.663 120.021 119.300 0.098 0.000 2.425 94 C HA -0.121 4.340 4.460 0.001 0.000 0.277 94 C C 2.597 177.516 174.990 -0.117 0.000 1.280 94 C CA 0.762 59.833 59.018 0.089 0.000 1.744 94 C CB -1.405 26.416 27.740 0.134 0.000 1.989 94 C HN 0.539 nan 8.230 nan 0.000 0.491 95 N N 0.997 119.645 118.700 -0.087 0.000 2.270 95 N HA -0.091 4.650 4.740 0.001 0.000 0.181 95 N C 1.201 176.622 175.510 -0.149 0.000 1.016 95 N CA 1.159 54.137 53.050 -0.120 0.000 0.870 95 N CB -0.442 38.008 38.487 -0.061 0.000 0.979 95 N HN 0.523 nan 8.380 nan 0.000 0.431 96 D N 0.605 120.924 120.400 -0.135 0.000 2.097 96 D HA -0.082 4.558 4.640 0.001 0.000 0.195 96 D C 2.113 178.217 176.300 -0.328 0.000 0.989 96 D CA 0.645 54.548 54.000 -0.162 0.000 0.827 96 D CB -0.238 40.510 40.800 -0.087 0.000 0.966 96 D HN -0.028 nan 8.370 nan 0.000 0.456 97 V N 0.966 120.550 119.914 -0.549 0.000 2.295 97 V HA -0.217 3.904 4.120 0.001 0.000 0.246 97 V C 2.660 178.451 176.094 -0.505 0.000 1.049 97 V CA 1.166 63.013 62.300 -0.756 0.000 1.024 97 V CB -0.542 30.533 31.823 -1.247 0.000 0.648 97 V HN 0.205 nan 8.190 nan 0.000 0.447 98 L N -0.178 120.783 121.223 -0.436 0.000 2.131 98 L HA -0.161 4.179 4.340 0.001 0.000 0.210 98 L C 2.615 179.347 176.870 -0.231 0.000 1.092 98 L CA 1.550 56.180 54.840 -0.350 0.000 0.759 98 L CB -0.580 41.221 42.059 -0.429 0.000 0.903 98 L HN 0.298 nan 8.230 nan 0.000 0.435 99 S N -0.094 115.489 115.700 -0.195 0.000 2.368 99 S HA -0.087 4.384 4.470 0.001 0.000 0.224 99 S C 1.970 176.504 174.600 -0.109 0.000 1.029 99 S CA 1.001 59.122 58.200 -0.131 0.000 0.988 99 S CB -0.208 62.936 63.200 -0.092 0.000 0.838 99 S HN 0.280 nan 8.310 nan 0.000 0.462 100 L N 0.881 122.046 121.223 -0.096 0.000 2.012 100 L HA -0.153 4.187 4.340 0.001 0.000 0.210 100 L C 2.198 179.030 176.870 -0.064 0.000 1.073 100 L CA 0.745 55.596 54.840 0.020 0.000 0.748 100 L CB -0.667 41.344 42.059 -0.079 0.000 0.891 100 L HN 0.271 nan 8.230 nan 0.000 0.431 101 L N -0.273 120.849 121.223 -0.170 0.000 1.997 101 L HA -0.254 4.087 4.340 0.001 0.000 0.216 101 L C 2.711 179.481 176.870 -0.166 0.000 1.074 101 L CA 1.807 56.536 54.840 -0.185 0.000 0.763 101 L CB -1.080 40.879 42.059 -0.167 0.000 0.890 101 L HN 0.263 nan 8.230 nan 0.000 0.434 102 E N -0.794 119.313 120.200 -0.154 0.000 2.107 102 E HA -0.176 4.175 4.350 0.001 0.000 0.191 102 E C 2.230 178.702 176.600 -0.214 0.000 0.982 102 E CA 0.837 57.147 56.400 -0.149 0.000 0.809 102 E CB 0.004 29.630 29.700 -0.124 0.000 0.756 102 E HN 0.462 nan 8.360 nan 0.000 0.459 103 K N -1.155 119.058 120.400 -0.311 0.000 2.284 103 K HA 0.019 4.339 4.320 0.001 0.000 0.198 103 K C 1.121 177.251 176.600 -0.782 0.000 1.048 103 K CA 0.551 56.482 56.287 -0.594 0.000 0.987 103 K CB 0.282 32.336 32.500 -0.744 0.000 0.800 103 K HN -0.035 nan 8.250 nan 0.000 0.486 104 F N -0.616 119.250 119.950 -0.141 0.000 2.347 104 F HA 0.181 4.709 4.527 0.001 0.000 0.266 104 F C 1.625 177.293 175.800 -0.220 0.000 0.884 104 F CA -0.353 57.557 58.000 -0.149 0.000 1.123 104 F CB -0.131 38.787 39.000 -0.136 0.000 1.098 104 F HN -0.215 nan 8.300 nan 0.000 0.803 105 L N 0.294 121.421 121.223 -0.159 0.000 2.044 105 L HA -0.119 4.222 4.340 0.001 0.000 0.205 105 L C 2.215 178.803 176.870 -0.470 0.000 1.075 105 L CA 1.455 55.970 54.840 -0.542 0.000 0.747 105 L CB -0.650 40.797 42.059 -1.019 0.000 0.903 105 L HN 0.130 nan 8.230 nan 0.000 0.435 106 I N -0.013 120.381 120.570 -0.294 0.000 2.179 106 I HA -0.174 3.997 4.170 0.001 0.000 0.242 106 I C -0.273 175.816 176.117 -0.046 0.000 1.088 106 I CA 1.258 62.504 61.300 -0.091 0.000 1.357 106 I CB -1.464 36.506 38.000 -0.051 0.000 1.051 106 I HN 0.225 nan 8.210 nan 0.000 0.409 107 P HA -0.131 nan 4.420 nan 0.000 0.218 107 P C 0.824 178.112 177.300 -0.020 0.000 1.149 107 P CA 1.635 64.706 63.100 -0.048 0.000 0.817 107 P CB -0.302 31.350 31.700 -0.080 0.000 0.785 108 N N -0.729 117.963 118.700 -0.015 0.000 2.467 108 N HA 0.115 4.856 4.740 0.001 0.000 0.184 108 N C 0.376 175.913 175.510 0.044 0.000 1.106 108 N CA -0.244 52.816 53.050 0.016 0.000 0.892 108 N CB -0.102 38.400 38.487 0.026 0.000 0.969 108 N HN 0.037 nan 8.380 nan 0.000 0.454 109 A N 0.838 123.700 122.820 0.070 0.000 2.438 109 A HA 0.127 4.447 4.320 0.001 0.000 0.280 109 A C 1.208 178.840 177.584 0.080 0.000 1.160 109 A CA -0.223 51.896 52.037 0.137 0.000 0.821 109 A CB 0.064 19.208 19.000 0.240 0.000 1.101 109 A HN 0.334 nan 8.150 nan 0.000 0.515 110 S N 1.953 117.692 115.700 0.064 0.000 2.501 110 S HA 0.077 4.548 4.470 0.001 0.000 0.220 110 S C 0.625 175.241 174.600 0.027 0.000 0.997 110 S CA 0.276 58.498 58.200 0.037 0.000 0.919 110 S CB 0.066 63.283 63.200 0.028 0.000 0.778 110 S HN 0.751 nan 8.310 nan 0.000 0.523 111 Q N -0.780 119.038 119.800 0.030 0.000 2.423 111 Q HA 0.653 4.993 4.340 0.001 0.000 0.278 111 Q C 0.604 176.609 176.000 0.008 0.000 1.097 111 Q CA -0.102 55.707 55.803 0.010 0.000 0.809 111 Q CB 2.037 30.774 28.738 -0.001 0.000 1.391 111 Q HN 0.223 nan 8.270 nan 0.000 0.428 112 A N 1.581 124.396 122.820 -0.009 0.000 1.902 112 A HA -0.208 4.113 4.320 0.001 0.000 0.217 112 A C 1.596 179.159 177.584 -0.035 0.000 1.181 112 A CA 1.756 53.783 52.037 -0.017 0.000 0.623 112 A CB -0.280 18.700 19.000 -0.034 0.000 0.818 112 A HN 0.838 nan 8.150 nan 0.000 0.443 113 E N -0.041 120.117 120.200 -0.070 0.000 2.097 113 E HA -0.171 4.179 4.350 0.001 0.000 0.196 113 E C 2.306 178.876 176.600 -0.051 0.000 1.000 113 E CA 1.621 57.957 56.400 -0.105 0.000 0.804 113 E CB -0.185 29.439 29.700 -0.128 0.000 0.740 113 E HN 0.628 nan 8.360 nan 0.000 0.454 114 S N 0.709 116.380 115.700 -0.049 0.000 2.377 114 S HA -0.117 4.353 4.470 0.001 0.000 0.223 114 S C 1.872 176.475 174.600 0.005 0.000 1.030 114 S CA 1.051 59.188 58.200 -0.105 0.000 0.970 114 S CB -0.093 63.106 63.200 -0.002 0.000 0.830 114 S HN 0.084 nan 8.310 nan 0.000 0.473 115 K N 1.775 122.234 120.400 0.099 0.000 2.063 115 K HA -0.056 4.265 4.320 0.001 0.000 0.208 115 K C 1.780 178.447 176.600 0.111 0.000 1.048 115 K CA 1.189 57.566 56.287 0.150 0.000 0.928 115 K CB -0.630 31.925 32.500 0.092 0.000 0.713 115 K HN 0.140 nan 8.250 nan 0.000 0.442 116 V N 0.655 120.603 119.914 0.056 0.000 2.261 116 V HA -0.223 3.897 4.120 0.001 0.000 0.246 116 V C 2.047 178.179 176.094 0.063 0.000 1.047 116 V CA 2.074 64.400 62.300 0.044 0.000 1.015 116 V CB -0.656 31.173 31.823 0.010 0.000 0.642 116 V HN 0.354 nan 8.190 nan 0.000 0.446 117 F N 0.080 119.958 119.950 -0.121 0.000 2.091 117 F HA -0.266 4.261 4.527 0.001 0.000 0.299 117 F C 2.234 177.952 175.800 -0.137 0.000 1.103 117 F CA 1.984 59.877 58.000 -0.178 0.000 1.228 117 F CB -0.390 38.396 39.000 -0.357 0.000 0.984 117 F HN 0.190 nan 8.300 nan 0.000 0.477 118 Y N -0.137 120.341 120.300 0.296 0.000 2.286 118 Y HA -0.066 4.485 4.550 0.001 0.000 0.293 118 Y C 2.259 178.165 175.900 0.009 0.000 1.124 118 Y CA 1.061 59.259 58.100 0.162 0.000 1.178 118 Y CB -0.902 37.636 38.460 0.130 0.000 1.010 118 Y HN 0.041 nan 8.280 nan 0.000 0.536 119 L N 0.083 121.386 121.223 0.134 0.000 2.093 119 L HA -0.204 4.136 4.340 0.001 0.000 0.208 119 L C 2.543 179.348 176.870 -0.109 0.000 1.085 119 L CA 1.478 56.317 54.840 -0.001 0.000 0.755 119 L CB -0.478 41.577 42.059 -0.007 0.000 0.904 119 L HN 0.128 nan 8.230 nan 0.000 0.435 120 K N 0.542 120.894 120.400 -0.079 0.000 2.009 120 K HA -0.261 4.060 4.320 0.001 0.000 0.210 120 K C 2.258 178.745 176.600 -0.188 0.000 1.049 120 K CA 1.822 58.048 56.287 -0.101 0.000 0.929 120 K CB -0.165 32.295 32.500 -0.067 0.000 0.714 120 K HN 0.142 nan 8.250 nan 0.000 0.440 121 M N 1.163 120.673 119.600 -0.149 0.000 2.082 121 M HA -0.257 4.223 4.480 0.001 0.000 0.258 121 M C 2.275 178.560 176.300 -0.026 0.000 1.069 121 M CA 1.903 57.182 55.300 -0.036 0.000 1.102 121 M CB -0.146 32.500 32.600 0.076 0.000 1.336 121 M HN 0.126 nan 8.290 nan 0.000 0.404 122 K N -0.543 119.800 120.400 -0.096 0.000 2.032 122 K HA -0.159 4.161 4.320 0.001 0.000 0.209 122 K C 1.852 178.289 176.600 -0.273 0.000 1.048 122 K CA 1.719 57.922 56.287 -0.140 0.000 0.927 122 K CB -0.565 31.886 32.500 -0.082 0.000 0.712 122 K HN 0.527 nan 8.250 nan 0.000 0.441 123 G N 1.156 109.580 108.800 -0.627 0.000 2.476 123 G HA2 -0.289 3.671 3.960 0.001 0.000 0.218 123 G HA3 -0.289 3.671 3.960 0.001 0.000 0.218 123 G C 1.072 175.361 174.900 -1.017 0.000 1.164 123 G CA 1.298 45.566 45.100 -1.387 0.000 0.768 123 G HN 0.357 nan 8.290 nan 0.000 0.560 124 D N -0.134 119.858 120.400 -0.680 0.000 2.097 124 D HA -0.091 4.550 4.640 0.001 0.000 0.195 124 D C 2.162 177.821 176.300 -1.069 0.000 0.989 124 D CA 0.932 54.552 54.000 -0.633 0.000 0.827 124 D CB -0.325 40.168 40.800 -0.512 0.000 0.966 124 D HN 0.438 nan 8.370 nan 0.000 0.456 125 Y N -0.524 119.389 120.300 -0.644 0.000 2.314 125 Y HA -0.133 4.418 4.550 0.001 0.000 0.293 125 Y C 2.139 177.799 175.900 -0.400 0.000 1.129 125 Y CA 0.652 58.452 58.100 -0.500 0.000 1.201 125 Y CB -0.372 37.889 38.460 -0.332 0.000 0.999 125 Y HN 0.028 nan 8.280 nan 0.000 0.541 126 Y N -0.239 119.939 120.300 -0.205 0.000 2.293 126 Y HA -0.191 4.360 4.550 0.001 0.000 0.291 126 Y C 2.607 178.422 175.900 -0.140 0.000 1.137 126 Y CA 1.360 59.363 58.100 -0.162 0.000 1.202 126 Y CB -0.407 37.929 38.460 -0.206 0.000 0.990 126 Y HN 0.002 nan 8.280 nan 0.000 0.537 127 R N -0.737 119.716 120.500 -0.079 0.000 2.081 127 R HA -0.210 4.130 4.340 0.001 0.000 0.235 127 R C 1.710 178.033 176.300 0.038 0.000 1.131 127 R CA 1.751 57.873 56.100 0.036 0.000 0.960 127 R CB -0.545 29.796 30.300 0.068 0.000 0.856 127 R HN 0.229 nan 8.270 nan 0.000 0.436 128 Y N 0.932 121.190 120.300 -0.069 0.000 2.181 128 Y HA -0.163 4.388 4.550 0.002 0.000 0.288 128 Y C 2.152 177.974 175.900 -0.131 0.000 1.146 128 Y CA 0.755 58.770 58.100 -0.142 0.000 1.164 128 Y CB -0.737 37.596 38.460 -0.211 0.000 0.982 128 Y HN 0.063 nan 8.280 nan 0.000 0.515 129 L N -0.772 120.495 121.223 0.073 0.000 2.083 129 L HA -0.193 4.147 4.340 0.001 0.000 0.209 129 L C 2.634 179.520 176.870 0.026 0.000 1.083 129 L CA 1.116 55.979 54.840 0.038 0.000 0.752 129 L CB -0.824 41.284 42.059 0.082 0.000 0.899 129 L HN 0.191 nan 8.230 nan 0.000 0.433 130 A N -0.101 122.758 122.820 0.064 0.000 1.972 130 A HA -0.211 4.110 4.320 0.001 0.000 0.219 130 A C 2.107 179.683 177.584 -0.012 0.000 1.169 130 A CA 1.485 53.555 52.037 0.056 0.000 0.635 130 A CB -0.395 18.673 19.000 0.113 0.000 0.810 130 A HN 0.458 nan 8.150 nan 0.000 0.446 131 E N -0.438 119.721 120.200 -0.069 0.000 2.204 131 E HA -0.112 4.239 4.350 0.001 0.000 0.195 131 E C 1.417 177.809 176.600 -0.347 0.000 0.990 131 E CA 1.482 57.762 56.400 -0.199 0.000 0.821 131 E CB -0.149 29.381 29.700 -0.282 0.000 0.750 131 E HN 0.670 nan 8.360 nan 0.000 0.477 132 V N -2.861 116.864 119.914 -0.315 0.000 3.276 132 V HA 0.482 4.602 4.120 0.001 0.000 0.319 132 V C 0.502 176.569 176.094 -0.044 0.000 1.427 132 V CA -0.325 61.808 62.300 -0.279 0.000 1.102 132 V CB 0.070 31.640 31.823 -0.420 0.000 1.020 132 V HN 0.039 nan 8.190 nan 0.000 0.456 133 A N 1.289 124.100 122.820 -0.016 0.000 2.445 133 A HA 0.747 5.067 4.320 0.001 0.000 0.242 133 A C 0.961 178.575 177.584 0.049 0.000 1.075 133 A CA 0.436 52.488 52.037 0.026 0.000 0.777 133 A CB 0.135 19.153 19.000 0.030 0.000 1.013 133 A HN 1.474 nan 8.150 nan 0.000 0.493 134 A N 1.566 124.416 122.820 0.050 0.000 2.520 134 A HA 0.418 4.739 4.320 0.001 0.000 0.235 134 A C 1.635 179.244 177.584 0.042 0.000 1.065 134 A CA 0.347 52.415 52.037 0.050 0.000 0.764 134 A CB -0.390 18.636 19.000 0.043 0.000 1.002 134 A HN 1.742 nan 8.150 nan 0.000 0.502 135 G N 0.986 109.810 108.800 0.040 0.000 2.440 135 G HA2 -0.288 3.673 3.960 0.001 0.000 0.218 135 G HA3 -0.288 3.673 3.960 0.001 0.000 0.218 135 G C 1.073 175.987 174.900 0.024 0.000 1.154 135 G CA 1.394 46.513 45.100 0.032 0.000 0.767 135 G HN 0.936 nan 8.290 nan 0.000 0.552 136 D N 0.866 121.280 120.400 0.023 0.000 2.178 136 D HA -0.090 4.551 4.640 0.001 0.000 0.202 136 D C 1.266 177.576 176.300 0.017 0.000 0.974 136 D CA 1.215 55.226 54.000 0.018 0.000 0.841 136 D CB -0.531 40.280 40.800 0.017 0.000 0.953 136 D HN 0.232 nan 8.370 nan 0.000 0.478 137 D N 0.120 120.533 120.400 0.022 0.000 2.348 137 D HA -0.035 4.606 4.640 0.001 0.000 0.211 137 D C 1.860 178.173 176.300 0.022 0.000 0.998 137 D CA 0.245 54.258 54.000 0.022 0.000 0.873 137 D CB 0.148 40.965 40.800 0.029 0.000 0.925 137 D HN 0.380 nan 8.370 nan 0.000 0.524 138 K N 1.720 122.134 120.400 0.024 0.000 2.001 138 K HA -0.122 4.199 4.320 0.001 0.000 0.208 138 K C 1.732 178.346 176.600 0.023 0.000 1.048 138 K CA 1.098 57.401 56.287 0.026 0.000 0.932 138 K CB 0.214 32.728 32.500 0.025 0.000 0.715 138 K HN -0.096 nan 8.250 nan 0.000 0.437 139 K N -0.317 120.093 120.400 0.016 0.000 2.147 139 K HA -0.085 4.236 4.320 0.001 0.000 0.205 139 K C 2.144 178.749 176.600 0.008 0.000 1.049 139 K CA 1.257 57.554 56.287 0.015 0.000 0.936 139 K CB -0.201 32.305 32.500 0.010 0.000 0.722 139 K HN 0.365 nan 8.250 nan 0.000 0.446 140 G N 1.484 110.282 108.800 -0.004 0.000 2.402 140 G HA2 -0.197 3.764 3.960 0.001 0.000 0.216 140 G HA3 -0.197 3.764 3.960 0.001 0.000 0.216 140 G C 1.513 176.376 174.900 -0.062 0.000 1.162 140 G CA 0.520 45.602 45.100 -0.030 0.000 0.777 140 G HN 0.123 nan 8.290 nan 0.000 0.539 141 I N 0.397 120.951 120.570 -0.026 0.000 2.226 141 I HA -0.148 4.023 4.170 0.001 0.000 0.245 141 I C 2.751 178.860 176.117 -0.013 0.000 1.100 141 I CA 0.440 61.727 61.300 -0.021 0.000 1.374 141 I CB -0.222 37.821 38.000 0.071 0.000 1.057 141 I HN 0.011 nan 8.210 nan 0.000 0.413 142 V N 0.770 120.720 119.914 0.060 0.000 2.343 142 V HA -0.293 3.827 4.120 0.001 0.000 0.247 142 V C 1.990 178.169 176.094 0.141 0.000 1.051 142 V CA 1.987 64.393 62.300 0.177 0.000 1.036 142 V CB -0.632 31.279 31.823 0.147 0.000 0.654 142 V HN 0.406 nan 8.190 nan 0.000 0.451 143 D N -0.629 119.786 120.400 0.026 0.000 2.183 143 D HA -0.137 4.504 4.640 0.001 0.000 0.203 143 D C 2.338 178.544 176.300 -0.157 0.000 0.969 143 D CA 0.918 54.909 54.000 -0.015 0.000 0.842 143 D CB -0.182 40.605 40.800 -0.023 0.000 0.957 143 D HN 0.516 nan 8.370 nan 0.000 0.484 144 Q N 0.199 119.820 119.800 -0.298 0.000 2.084 144 Q HA -0.114 4.227 4.340 0.001 0.000 0.202 144 Q C 2.188 177.846 176.000 -0.571 0.000 0.978 144 Q CA 1.213 56.672 55.803 -0.574 0.000 0.844 144 Q CB -0.139 27.934 28.738 -1.109 0.000 0.898 144 Q HN 0.099 nan 8.270 nan 0.000 0.426 145 S N 0.557 116.006 115.700 -0.418 0.000 2.348 145 S HA -0.263 4.208 4.470 0.001 0.000 0.221 145 S C 1.981 176.161 174.600 -0.700 0.000 1.033 145 S CA 1.623 59.541 58.200 -0.471 0.000 1.010 145 S CB -0.128 62.910 63.200 -0.270 0.000 0.891 145 S HN 0.378 nan 8.310 nan 0.000 0.442 146 Q N 0.206 119.662 119.800 -0.574 0.000 2.096 146 Q HA -0.190 4.150 4.340 0.001 0.000 0.204 146 Q C 2.414 178.240 176.000 -0.291 0.000 0.982 146 Q CA 1.772 57.305 55.803 -0.449 0.000 0.850 146 Q CB -0.294 28.460 28.738 0.028 0.000 0.901 146 Q HN 0.625 nan 8.270 nan 0.000 0.422 147 Q N -0.442 119.218 119.800 -0.233 0.000 2.119 147 Q HA -0.149 4.191 4.340 0.001 0.000 0.201 147 Q C 1.783 177.655 176.000 -0.213 0.000 0.972 147 Q CA 1.385 57.090 55.803 -0.164 0.000 0.847 147 Q CB -0.085 28.562 28.738 -0.150 0.000 0.903 147 Q HN 0.463 nan 8.270 nan 0.000 0.433 148 A N -0.054 122.573 122.820 -0.321 0.000 1.873 148 A HA -0.162 4.159 4.320 0.001 0.000 0.215 148 A C 1.788 179.151 177.584 -0.369 0.000 1.186 148 A CA 1.111 52.960 52.037 -0.314 0.000 0.616 148 A CB -0.905 17.885 19.000 -0.349 0.000 0.823 148 A HN 0.431 nan 8.150 nan 0.000 0.442 149 Y N -0.166 119.769 120.300 -0.609 0.000 2.165 149 Y HA -0.221 4.329 4.550 0.001 0.000 0.286 149 Y C 2.687 178.161 175.900 -0.710 0.000 1.155 149 Y CA 1.754 59.282 58.100 -0.953 0.000 1.164 149 Y CB -0.711 36.514 38.460 -2.058 0.000 0.978 149 Y HN 0.493 nan 8.280 nan 0.000 0.513 150 Q N 0.435 120.044 119.800 -0.317 0.000 2.079 150 Q HA -0.178 4.163 4.340 0.001 0.000 0.200 150 Q C 2.180 178.273 176.000 0.154 0.000 0.974 150 Q CA 1.880 57.738 55.803 0.092 0.000 0.840 150 Q CB -0.244 28.597 28.738 0.172 0.000 0.898 150 Q HN 0.554 nan 8.270 nan 0.000 0.430 151 E N -0.806 119.412 120.200 0.030 0.000 2.077 151 E HA -0.209 4.142 4.350 0.001 0.000 0.193 151 E C 1.757 178.394 176.600 0.062 0.000 0.989 151 E CA 1.047 57.472 56.400 0.042 0.000 0.800 151 E CB -0.242 29.452 29.700 -0.009 0.000 0.746 151 E HN 0.478 nan 8.360 nan 0.000 0.452 152 A N 0.522 123.367 122.820 0.041 0.000 1.908 152 A HA -0.193 4.128 4.320 0.001 0.000 0.218 152 A C 1.990 179.652 177.584 0.131 0.000 1.181 152 A CA 1.356 53.432 52.037 0.065 0.000 0.627 152 A CB -0.856 18.173 19.000 0.048 0.000 0.818 152 A HN 0.504 nan 8.150 nan 0.000 0.445 153 F N 0.804 120.789 119.950 0.057 0.000 2.146 153 F HA -0.111 4.416 4.527 0.001 0.000 0.298 153 F C 2.263 178.127 175.800 0.106 0.000 1.096 153 F CA 1.916 59.999 58.000 0.138 0.000 1.275 153 F CB -0.066 39.101 39.000 0.278 0.000 1.008 153 F HN 0.192 nan 8.300 nan 0.000 0.480 154 E N 0.738 121.047 120.200 0.183 0.000 2.058 154 E HA -0.212 4.138 4.350 0.001 0.000 0.194 154 E C 2.425 178.999 176.600 -0.043 0.000 0.997 154 E CA 1.780 58.216 56.400 0.059 0.000 0.801 154 E CB -0.668 29.105 29.700 0.121 0.000 0.746 154 E HN 0.505 nan 8.360 nan 0.000 0.450 155 I N 0.599 121.159 120.570 -0.017 0.000 2.226 155 I HA -0.243 3.927 4.170 0.001 0.000 0.245 155 I C 2.644 178.714 176.117 -0.079 0.000 1.100 155 I CA 0.996 62.276 61.300 -0.034 0.000 1.374 155 I CB -0.324 37.671 38.000 -0.008 0.000 1.057 155 I HN 0.011 nan 8.210 nan 0.000 0.413 156 S N 0.580 116.216 115.700 -0.108 0.000 2.370 156 S HA -0.268 4.203 4.470 0.001 0.000 0.226 156 S C 2.108 176.592 174.600 -0.193 0.000 1.033 156 S CA 1.794 59.910 58.200 -0.141 0.000 1.011 156 S CB -0.162 62.957 63.200 -0.134 0.000 0.852 156 S HN 0.295 nan 8.310 nan 0.000 0.457 157 K N 0.806 121.023 120.400 -0.305 0.000 2.148 157 K HA -0.073 4.248 4.320 0.001 0.000 0.204 157 K C 2.072 178.585 176.600 -0.145 0.000 1.050 157 K CA 1.407 57.519 56.287 -0.291 0.000 0.942 157 K CB -0.044 32.207 32.500 -0.415 0.000 0.724 157 K HN 0.562 nan 8.250 nan 0.000 0.446 158 K N -0.916 119.418 120.400 -0.110 0.000 2.262 158 K HA 0.031 4.352 4.320 0.001 0.000 0.200 158 K C 1.156 177.725 176.600 -0.051 0.000 1.049 158 K CA 0.839 57.089 56.287 -0.061 0.000 0.979 158 K CB 0.384 32.860 32.500 -0.039 0.000 0.773 158 K HN -0.032 nan 8.250 nan 0.000 0.474 159 E N 0.097 120.259 120.200 -0.062 0.000 2.514 159 E HA 0.254 4.605 4.350 0.001 0.000 0.215 159 E C 0.119 176.681 176.600 -0.063 0.000 0.946 159 E CA 0.238 56.605 56.400 -0.054 0.000 1.038 159 E CB 0.672 30.340 29.700 -0.054 0.000 1.069 159 E HN 0.306 nan 8.360 nan 0.000 0.503 160 M N 0.899 120.454 119.600 -0.075 0.000 2.591 160 M HA 0.272 4.753 4.480 0.001 0.000 0.306 160 M C -0.348 175.941 176.300 -0.018 0.000 1.190 160 M CA -0.574 54.682 55.300 -0.072 0.000 0.889 160 M CB 2.685 35.202 32.600 -0.137 0.000 1.728 160 M HN -0.273 nan 8.290 nan 0.000 0.458 161 Q N 2.678 122.500 119.800 0.036 0.000 2.373 161 Q HA 0.126 4.467 4.340 0.001 0.000 0.255 161 Q C -1.512 174.524 176.000 0.059 0.000 0.980 161 Q CA -1.538 54.293 55.803 0.048 0.000 0.882 161 Q CB 0.464 29.244 28.738 0.070 0.000 1.249 161 Q HN 0.337 nan 8.270 nan 0.000 0.438 162 P HA -0.174 nan 4.420 nan 0.000 0.221 162 P C 0.905 178.230 177.300 0.042 0.000 1.145 162 P CA 1.410 64.527 63.100 0.029 0.000 0.795 162 P CB 0.015 31.722 31.700 0.011 0.000 0.775 163 T N -5.561 109.018 114.554 0.042 0.000 3.081 163 T HA -0.051 4.299 4.350 0.001 0.000 0.255 163 T C 1.019 175.753 174.700 0.056 0.000 1.113 163 T CA -0.039 62.077 62.100 0.027 0.000 1.082 163 T CB -0.987 67.888 68.868 0.011 0.000 0.939 163 T HN 0.134 nan 8.240 nan 0.000 0.506 164 H N 3.244 122.325 119.070 0.019 0.000 3.004 164 H HA 0.113 4.669 4.556 0.001 0.000 0.316 164 H C -1.847 173.507 175.328 0.043 0.000 1.014 164 H CA -1.745 54.321 56.048 0.030 0.000 1.454 164 H CB 1.459 31.235 29.762 0.024 0.000 1.472 164 H HN 0.005 nan 8.280 nan 0.000 0.571 165 P HA -0.133 nan 4.420 nan 0.000 0.218 165 P C 1.565 178.998 177.300 0.223 0.000 1.148 165 P CA 1.210 64.356 63.100 0.076 0.000 0.822 165 P CB 0.239 31.935 31.700 -0.006 0.000 0.784 166 I N -1.071 119.775 120.570 0.459 0.000 2.353 166 I HA -0.164 4.006 4.170 0.001 0.000 0.248 166 I C 2.680 178.911 176.117 0.189 0.000 1.119 166 I CA 1.019 62.495 61.300 0.293 0.000 1.417 166 I CB -0.346 37.817 38.000 0.272 0.000 1.078 166 I HN -0.135 nan 8.210 nan 0.000 0.421 167 R N 1.466 122.081 120.500 0.191 0.000 2.092 167 R HA -0.126 4.215 4.340 0.001 0.000 0.231 167 R C 2.267 178.657 176.300 0.151 0.000 1.119 167 R CA 1.290 57.464 56.100 0.124 0.000 0.970 167 R CB -0.136 30.211 30.300 0.080 0.000 0.864 167 R HN 0.291 nan 8.270 nan 0.000 0.440 168 L N -0.292 121.020 121.223 0.149 0.000 2.056 168 L HA -0.031 4.310 4.340 0.001 0.000 0.207 168 L C 2.558 179.508 176.870 0.133 0.000 1.078 168 L CA 1.392 56.311 54.840 0.133 0.000 0.749 168 L CB -0.628 41.491 42.059 0.101 0.000 0.901 168 L HN 0.466 nan 8.230 nan 0.000 0.433 169 G N -0.038 108.835 108.800 0.122 0.000 2.422 169 G HA2 -0.267 3.694 3.960 0.001 0.000 0.218 169 G HA3 -0.267 3.694 3.960 0.001 0.000 0.218 169 G C 1.562 176.523 174.900 0.103 0.000 1.146 169 G CA 0.690 45.850 45.100 0.099 0.000 0.769 169 G HN 0.217 nan 8.290 nan 0.000 0.547 170 L N 1.500 122.797 121.223 0.124 0.000 1.994 170 L HA 0.109 4.450 4.340 0.001 0.000 0.208 170 L C 3.039 180.033 176.870 0.206 0.000 1.071 170 L CA 2.391 57.325 54.840 0.157 0.000 0.745 170 L CB -0.856 41.317 42.059 0.191 0.000 0.892 170 L HN 0.216 nan 8.230 nan 0.000 0.431 171 A N -0.621 122.350 122.820 0.253 0.000 1.940 171 A HA -0.220 4.101 4.320 0.001 0.000 0.219 171 A C 2.263 179.963 177.584 0.193 0.000 1.176 171 A CA 2.037 54.236 52.037 0.270 0.000 0.631 171 A CB -1.082 18.078 19.000 0.268 0.000 0.814 171 A HN 0.548 nan 8.150 nan 0.000 0.446 172 L N 0.369 121.686 121.223 0.155 0.000 1.970 172 L HA -0.192 4.149 4.340 0.001 0.000 0.212 172 L C 1.880 178.828 176.870 0.130 0.000 1.071 172 L CA 2.623 57.543 54.840 0.133 0.000 0.751 172 L CB -0.785 41.333 42.059 0.099 0.000 0.889 172 L HN 0.348 nan 8.230 nan 0.000 0.432 173 N N -1.074 117.674 118.700 0.080 0.000 2.223 173 N HA -0.193 4.547 4.740 0.001 0.000 0.185 173 N C 1.652 177.061 175.510 -0.168 0.000 1.016 173 N CA 1.219 54.281 53.050 0.021 0.000 0.863 173 N CB -0.483 38.030 38.487 0.044 0.000 0.983 173 N HN 0.386 nan 8.380 nan 0.000 0.429 174 F N 1.635 121.276 119.950 -0.515 0.000 2.206 174 F HA 0.010 4.537 4.527 0.001 0.000 0.298 174 F C 2.347 178.002 175.800 -0.241 0.000 1.090 174 F CA 0.861 58.375 58.000 -0.811 0.000 1.323 174 F CB -0.891 37.736 39.000 -0.621 0.000 1.028 174 F HN 0.050 nan 8.300 nan 0.000 0.492 175 S N -0.430 115.350 115.700 0.133 0.000 2.383 175 S HA -0.118 4.352 4.470 0.001 0.000 0.227 175 S C 2.144 176.900 174.600 0.260 0.000 1.026 175 S CA 1.328 59.663 58.200 0.225 0.000 0.981 175 S CB -1.159 62.243 63.200 0.336 0.000 0.818 175 S HN 0.125 nan 8.310 nan 0.000 0.472 176 V N 1.325 121.427 119.914 0.313 0.000 2.427 176 V HA -0.054 4.066 4.120 0.001 0.000 0.248 176 V C 2.097 178.309 176.094 0.197 0.000 1.051 176 V CA 1.837 64.327 62.300 0.316 0.000 1.048 176 V CB -1.086 30.919 31.823 0.303 0.000 0.666 176 V HN 0.591 nan 8.190 nan 0.000 0.456 177 F N 0.357 120.311 119.950 0.006 0.000 2.095 177 F HA -0.239 4.288 4.527 0.001 0.000 0.298 177 F C 2.227 178.009 175.800 -0.030 0.000 1.104 177 F CA 1.784 59.774 58.000 -0.018 0.000 1.232 177 F CB -0.515 38.429 39.000 -0.093 0.000 0.987 177 F HN 0.173 nan 8.300 nan 0.000 0.475 178 Y N -1.017 119.233 120.300 -0.084 0.000 2.145 178 Y HA -0.235 4.316 4.550 0.001 0.000 0.286 178 Y C 2.448 178.117 175.900 -0.385 0.000 1.145 178 Y CA 2.034 59.953 58.100 -0.303 0.000 1.148 178 Y CB -1.422 36.902 38.460 -0.227 0.000 0.981 178 Y HN 0.280 nan 8.280 nan 0.000 0.507 179 Y N 0.524 120.614 120.300 -0.349 0.000 2.184 179 Y HA -0.133 4.418 4.550 0.001 0.000 0.290 179 Y C 2.068 177.768 175.900 -0.334 0.000 1.129 179 Y CA 1.850 59.619 58.100 -0.551 0.000 1.144 179 Y CB -0.060 37.754 38.460 -1.075 0.000 0.995 179 Y HN 0.146 nan 8.280 nan 0.000 0.513 180 E N -0.931 119.224 120.200 -0.075 0.000 2.166 180 E HA -0.043 4.308 4.350 0.001 0.000 0.192 180 E C 1.762 178.271 176.600 -0.151 0.000 0.967 180 E CA 0.761 57.141 56.400 -0.035 0.000 0.840 180 E CB 0.308 30.081 29.700 0.123 0.000 0.795 180 E HN 0.384 nan 8.360 nan 0.000 0.470 181 I N 0.408 120.811 120.570 -0.278 0.000 2.729 181 I HA -0.037 4.134 4.170 0.001 0.000 0.256 181 I C 2.126 177.998 176.117 -0.408 0.000 1.115 181 I CA 0.694 61.792 61.300 -0.336 0.000 1.446 181 I CB -0.512 37.238 38.000 -0.416 0.000 1.176 181 I HN 0.095 nan 8.210 nan 0.000 0.446 182 L N 0.761 121.643 121.223 -0.569 0.000 2.558 182 L HA 0.023 4.364 4.340 0.001 0.000 0.225 182 L C 0.433 177.148 176.870 -0.260 0.000 1.128 182 L CA 0.253 54.883 54.840 -0.350 0.000 0.868 182 L CB -0.356 41.545 42.059 -0.265 0.000 1.006 182 L HN 0.399 nan 8.230 nan 0.000 0.454 183 N N 0.405 118.909 118.700 -0.328 0.000 2.721 183 N HA -0.225 4.516 4.740 0.001 0.000 0.249 183 N C -0.029 175.270 175.510 -0.351 0.000 1.072 183 N CA 0.791 53.617 53.050 -0.374 0.000 0.710 183 N CB -1.013 37.314 38.487 -0.267 0.000 0.993 183 N HN 0.139 nan 8.380 nan 0.000 0.547 184 S N -0.194 115.303 115.700 -0.338 0.000 2.475 184 S HA 0.499 4.970 4.470 0.001 0.000 0.249 184 S C -1.474 172.935 174.600 -0.317 0.000 1.298 184 S CA -1.556 56.471 58.200 -0.289 0.000 1.125 184 S CB 0.885 63.939 63.200 -0.243 0.000 1.054 184 S HN 0.128 nan 8.310 nan 0.000 0.484 185 P HA -0.131 nan 4.420 nan 0.000 0.216 185 P C 1.508 178.735 177.300 -0.121 0.000 1.150 185 P CA 0.693 63.697 63.100 -0.160 0.000 0.837 185 P CB 0.199 31.858 31.700 -0.069 0.000 0.786 186 E N 0.602 120.714 120.200 -0.146 0.000 2.038 186 E HA -0.215 4.136 4.350 0.001 0.000 0.195 186 E C 1.852 178.325 176.600 -0.212 0.000 1.000 186 E CA 1.521 57.836 56.400 -0.141 0.000 0.803 186 E CB -0.267 29.349 29.700 -0.140 0.000 0.750 186 E HN 0.188 nan 8.360 nan 0.000 0.448 187 K N -0.186 120.000 120.400 -0.357 0.000 2.097 187 K HA -0.054 4.266 4.320 0.001 0.000 0.205 187 K C 2.118 178.429 176.600 -0.481 0.000 1.050 187 K CA 0.894 56.817 56.287 -0.606 0.000 0.938 187 K CB -0.090 31.706 32.500 -1.172 0.000 0.718 187 K HN 0.088 nan 8.250 nan 0.000 0.442 188 A N 0.741 123.380 122.820 -0.302 0.000 1.877 188 A HA -0.190 4.130 4.320 0.001 0.000 0.216 188 A C 2.340 179.961 177.584 0.062 0.000 1.186 188 A CA 1.507 53.462 52.037 -0.138 0.000 0.620 188 A CB -0.922 17.816 19.000 -0.437 0.000 0.822 188 A HN 0.417 nan 8.150 nan 0.000 0.443 189 C N -1.239 118.107 119.300 0.076 0.000 2.450 189 C HA 0.009 4.469 4.460 0.001 0.000 0.279 189 C C 3.275 178.308 174.990 0.073 0.000 1.335 189 C CA 1.115 60.244 59.018 0.185 0.000 1.749 189 C CB -1.032 26.793 27.740 0.142 0.000 1.963 189 C HN 0.688 nan 8.230 nan 0.000 0.501 190 S N 0.649 116.338 115.700 -0.018 0.000 2.348 190 S HA -0.159 4.312 4.470 0.001 0.000 0.221 190 S C 1.805 176.397 174.600 -0.013 0.000 1.033 190 S CA 1.555 59.732 58.200 -0.038 0.000 1.010 190 S CB -0.366 62.767 63.200 -0.112 0.000 0.891 190 S HN 0.476 nan 8.310 nan 0.000 0.442 191 L N 1.857 123.048 121.223 -0.053 0.000 2.017 191 L HA 0.146 4.486 4.340 0.001 0.000 0.208 191 L C 2.499 179.429 176.870 0.100 0.000 1.073 191 L CA 2.211 57.039 54.840 -0.020 0.000 0.745 191 L CB -1.410 40.578 42.059 -0.117 0.000 0.894 191 L HN 0.330 nan 8.230 nan 0.000 0.432 192 A N -0.712 122.194 122.820 0.143 0.000 1.902 192 A HA -0.226 4.094 4.320 0.001 0.000 0.217 192 A C 2.347 180.021 177.584 0.149 0.000 1.181 192 A CA 1.908 54.047 52.037 0.170 0.000 0.623 192 A CB -0.593 18.521 19.000 0.191 0.000 0.818 192 A HN 0.398 nan 8.150 nan 0.000 0.443 193 K N -0.299 120.167 120.400 0.109 0.000 2.103 193 K HA -0.042 4.279 4.320 0.001 0.000 0.204 193 K C 1.961 178.657 176.600 0.159 0.000 1.052 193 K CA 2.127 58.474 56.287 0.101 0.000 0.945 193 K CB -1.003 31.523 32.500 0.043 0.000 0.722 193 K HN 0.405 nan 8.250 nan 0.000 0.443 194 T N 0.499 115.134 114.554 0.134 0.000 2.708 194 T HA -0.102 4.249 4.350 0.001 0.000 0.266 194 T C 1.791 176.594 174.700 0.172 0.000 1.037 194 T CA 1.512 63.697 62.100 0.141 0.000 1.146 194 T CB -0.512 68.436 68.868 0.133 0.000 0.865 194 T HN 0.352 nan 8.240 nan 0.000 0.435 195 A N 1.085 124.025 122.820 0.200 0.000 1.883 195 A HA -0.087 4.234 4.320 0.001 0.000 0.217 195 A C 2.041 179.732 177.584 0.178 0.000 1.186 195 A CA 1.622 53.778 52.037 0.197 0.000 0.624 195 A CB -1.106 18.029 19.000 0.224 0.000 0.822 195 A HN 0.501 nan 8.150 nan 0.000 0.444 196 F N 1.115 121.099 119.950 0.057 0.000 2.095 196 F HA -0.229 4.298 4.527 0.001 0.000 0.298 196 F C 1.867 177.683 175.800 0.025 0.000 1.104 196 F CA 2.270 60.289 58.000 0.031 0.000 1.232 196 F CB -0.138 38.871 39.000 0.015 0.000 0.987 196 F HN 0.243 nan 8.300 nan 0.000 0.475 197 D N 0.285 120.838 120.400 0.256 0.000 2.117 197 D HA -0.170 4.470 4.640 0.001 0.000 0.197 197 D C 2.127 178.440 176.300 0.022 0.000 0.987 197 D CA 1.583 55.665 54.000 0.137 0.000 0.829 197 D CB -0.468 40.428 40.800 0.161 0.000 0.961 197 D HN 0.488 nan 8.370 nan 0.000 0.460 198 E N 0.452 120.676 120.200 0.039 0.000 2.153 198 E HA -0.105 4.246 4.350 0.001 0.000 0.194 198 E C 2.019 178.602 176.600 -0.028 0.000 0.988 198 E CA 0.911 57.321 56.400 0.016 0.000 0.811 198 E CB 0.013 29.737 29.700 0.041 0.000 0.746 198 E HN 0.203 nan 8.360 nan 0.000 0.466 199 A N 1.364 124.140 122.820 -0.074 0.000 1.872 199 A HA -0.134 4.187 4.320 0.001 0.000 0.214 199 A C 2.127 179.606 177.584 -0.176 0.000 1.187 199 A CA 0.719 52.681 52.037 -0.124 0.000 0.614 199 A CB -0.335 18.566 19.000 -0.164 0.000 0.826 199 A HN 0.107 nan 8.150 nan 0.000 0.442 200 I N 0.259 120.669 120.570 -0.266 0.000 2.236 200 I HA -0.304 3.867 4.170 0.001 0.000 0.249 200 I C 2.698 178.743 176.117 -0.119 0.000 1.102 200 I CA 1.727 62.884 61.300 -0.239 0.000 1.365 200 I CB -1.284 36.581 38.000 -0.226 0.000 1.051 200 I HN 0.383 nan 8.210 nan 0.000 0.420 201 A N -0.200 122.574 122.820 -0.076 0.000 2.206 201 A HA -0.069 4.252 4.320 0.001 0.000 0.211 201 A C 1.559 179.123 177.584 -0.034 0.000 1.158 201 A CA 0.657 52.670 52.037 -0.039 0.000 0.761 201 A CB -0.339 18.651 19.000 -0.017 0.000 0.801 201 A HN 0.550 nan 8.150 nan 0.000 0.473 202 E N -0.554 119.620 120.200 -0.043 0.000 2.734 202 E HA 0.261 4.611 4.350 0.001 0.000 0.211 202 E C 0.704 177.287 176.600 -0.029 0.000 0.991 202 E CA -0.261 56.124 56.400 -0.025 0.000 1.065 202 E CB 0.276 29.970 29.700 -0.009 0.000 1.047 202 E HN 0.483 nan 8.360 nan 0.000 0.470 203 L N 1.194 122.381 121.223 -0.061 0.000 2.093 203 L HA -0.194 4.146 4.340 0.001 0.000 0.208 203 L C 1.731 178.575 176.870 -0.043 0.000 1.085 203 L CA 1.722 56.514 54.840 -0.081 0.000 0.755 203 L CB -0.525 41.443 42.059 -0.152 0.000 0.904 203 L HN 0.214 nan 8.230 nan 0.000 0.435 204 D N -1.289 119.092 120.400 -0.031 0.000 2.265 204 D HA -0.197 4.444 4.640 0.001 0.000 0.208 204 D C 1.664 177.987 176.300 0.039 0.000 0.977 204 D CA 1.534 55.534 54.000 0.000 0.000 0.871 204 D CB -0.453 40.345 40.800 -0.003 0.000 0.925 204 D HN 0.363 nan 8.370 nan 0.000 0.485 205 T N -2.695 111.883 114.554 0.039 0.000 3.069 205 T HA 0.185 4.536 4.350 0.001 0.000 0.252 205 T C 0.484 175.227 174.700 0.073 0.000 1.053 205 T CA -0.702 61.427 62.100 0.047 0.000 0.964 205 T CB -0.279 68.605 68.868 0.027 0.000 1.005 205 T HN 0.096 nan 8.240 nan 0.000 0.532 206 L N 4.018 125.313 121.223 0.120 0.000 2.380 206 L HA 0.482 4.823 4.340 0.001 0.000 0.273 206 L C 0.425 177.395 176.870 0.167 0.000 1.138 206 L CA -0.511 54.423 54.840 0.156 0.000 0.832 206 L CB 0.790 42.972 42.059 0.205 0.000 1.124 206 L HN 0.354 nan 8.230 nan 0.000 0.454 207 S N 2.936 118.658 115.700 0.036 0.000 2.549 207 S HA 0.027 4.498 4.470 0.001 0.000 0.286 207 S C 0.957 175.372 174.600 -0.309 0.000 1.314 207 S CA -0.066 58.080 58.200 -0.089 0.000 1.062 207 S CB 0.517 63.669 63.200 -0.081 0.000 0.865 207 S HN 0.845 nan 8.310 nan 0.000 0.498 208 E N 2.066 121.908 120.200 -0.597 0.000 2.130 208 E HA -0.270 4.080 4.350 0.001 0.000 0.196 208 E C 1.983 178.195 176.600 -0.648 0.000 0.998 208 E CA 1.846 57.555 56.400 -1.151 0.000 0.806 208 E CB -0.204 29.099 29.700 -0.661 0.000 0.738 208 E HN 1.006 nan 8.360 nan 0.000 0.459 209 E N -0.344 119.663 120.200 -0.320 0.000 2.209 209 E HA -0.160 4.190 4.350 0.001 0.000 0.196 209 E C 1.824 178.353 176.600 -0.119 0.000 0.993 209 E CA 1.283 57.576 56.400 -0.177 0.000 0.819 209 E CB -0.221 29.409 29.700 -0.116 0.000 0.745 209 E HN -0.031 nan 8.360 nan 0.000 0.477 210 S N -0.927 114.709 115.700 -0.107 0.000 2.556 210 S HA 0.045 4.516 4.470 0.001 0.000 0.216 210 S C 1.004 175.668 174.600 0.106 0.000 0.970 210 S CA -0.498 57.691 58.200 -0.020 0.000 0.912 210 S CB -0.202 62.978 63.200 -0.033 0.000 0.790 210 S HN 0.269 nan 8.310 nan 0.000 0.504 211 Y N 2.330 122.608 120.300 -0.037 0.000 2.151 211 Y HA -0.081 4.470 4.550 0.001 0.000 0.284 211 Y C 2.250 178.134 175.900 -0.027 0.000 1.166 211 Y CA 0.824 58.905 58.100 -0.031 0.000 1.163 211 Y CB -0.646 37.800 38.460 -0.024 0.000 0.974 211 Y HN 0.321 nan 8.280 nan 0.000 0.511 212 K N -0.262 120.227 120.400 0.148 0.000 2.007 212 K HA -0.138 4.182 4.320 0.001 0.000 0.206 212 K C 1.719 178.350 176.600 0.052 0.000 1.047 212 K CA 1.436 57.772 56.287 0.082 0.000 0.937 212 K CB -0.243 32.292 32.500 0.058 0.000 0.718 212 K HN 0.159 nan 8.250 nan 0.000 0.438 213 D N 0.569 120.992 120.400 0.039 0.000 2.104 213 D HA -0.114 4.527 4.640 0.001 0.000 0.194 213 D C 2.040 178.355 176.300 0.025 0.000 0.994 213 D CA 1.218 55.234 54.000 0.026 0.000 0.830 213 D CB -0.279 40.525 40.800 0.007 0.000 0.959 213 D HN -0.008 nan 8.370 nan 0.000 0.452 214 S N -0.160 115.552 115.700 0.020 0.000 2.348 214 S HA -0.149 4.321 4.470 0.001 0.000 0.221 214 S C 2.180 176.781 174.600 0.002 0.000 1.033 214 S CA 1.979 60.184 58.200 0.008 0.000 1.010 214 S CB -0.575 62.629 63.200 0.006 0.000 0.891 214 S HN 0.542 nan 8.310 nan 0.000 0.442 215 T N 0.648 115.202 114.554 0.001 0.000 2.951 215 T HA 0.084 4.434 4.350 0.001 0.000 0.268 215 T C 1.715 176.425 174.700 0.017 0.000 1.073 215 T CA 0.583 62.672 62.100 -0.019 0.000 1.134 215 T CB -0.405 68.438 68.868 -0.041 0.000 0.884 215 T HN 0.163 nan 8.240 nan 0.000 0.479 216 L N 1.346 122.585 121.223 0.027 0.000 2.046 216 L HA 0.183 4.523 4.340 0.001 0.000 0.208 216 L C 2.230 179.125 176.870 0.041 0.000 1.077 216 L CA 1.373 56.233 54.840 0.033 0.000 0.747 216 L CB -0.784 41.294 42.059 0.032 0.000 0.896 216 L HN 0.331 nan 8.230 nan 0.000 0.432 217 I N -1.432 119.165 120.570 0.044 0.000 2.315 217 I HA -0.294 3.876 4.170 0.001 0.000 0.248 217 I C 2.430 178.597 176.117 0.083 0.000 1.117 217 I CA 1.186 62.521 61.300 0.058 0.000 1.404 217 I CB -0.289 37.749 38.000 0.064 0.000 1.071 217 I HN 0.265 nan 8.210 nan 0.000 0.419 218 M N 0.009 119.659 119.600 0.083 0.000 2.108 218 M HA -0.266 4.214 4.480 0.001 0.000 0.261 218 M C 2.346 178.817 176.300 0.285 0.000 1.066 218 M CA 1.936 57.337 55.300 0.168 0.000 1.107 218 M CB -0.430 32.153 32.600 -0.028 0.000 1.356 218 M HN 0.241 nan 8.290 nan 0.000 0.406 219 Q N 0.160 120.058 119.800 0.162 0.000 2.124 219 Q HA -0.123 4.217 4.340 0.001 0.000 0.202 219 Q C 2.049 178.062 176.000 0.022 0.000 0.977 219 Q CA 1.165 57.032 55.803 0.106 0.000 0.850 219 Q CB -0.202 28.569 28.738 0.056 0.000 0.901 219 Q HN 0.548 nan 8.270 nan 0.000 0.429 220 L N 0.121 121.355 121.223 0.018 0.000 2.093 220 L HA -0.176 4.165 4.340 0.001 0.000 0.208 220 L C 2.249 179.068 176.870 -0.084 0.000 1.085 220 L CA 0.735 55.552 54.840 -0.039 0.000 0.755 220 L CB -0.388 41.664 42.059 -0.012 0.000 0.904 220 L HN 0.249 nan 8.230 nan 0.000 0.435 221 L N -0.346 120.872 121.223 -0.008 0.000 2.012 221 L HA -0.262 4.078 4.340 0.001 0.000 0.210 221 L C 2.867 179.627 176.870 -0.183 0.000 1.073 221 L CA 1.488 56.305 54.840 -0.038 0.000 0.748 221 L CB -0.451 41.692 42.059 0.140 0.000 0.891 221 L HN 0.243 nan 8.230 nan 0.000 0.431 222 R N -0.140 120.242 120.500 -0.196 0.000 2.090 222 R HA -0.150 4.191 4.340 0.001 0.000 0.228 222 R C 1.871 177.978 176.300 -0.322 0.000 1.110 222 R CA 1.433 57.302 56.100 -0.385 0.000 0.973 222 R CB -0.068 29.908 30.300 -0.540 0.000 0.869 222 R HN 0.307 nan 8.270 nan 0.000 0.440 223 D N 0.352 120.598 120.400 -0.256 0.000 2.149 223 D HA -0.160 4.481 4.640 0.001 0.000 0.198 223 D C 1.369 177.406 176.300 -0.439 0.000 0.990 223 D CA 1.029 54.865 54.000 -0.273 0.000 0.839 223 D CB -0.277 40.404 40.800 -0.198 0.000 0.948 223 D HN 0.228 nan 8.370 nan 0.000 0.460 224 N N 0.199 118.534 118.700 -0.608 0.000 2.171 224 N HA -0.029 4.712 4.740 0.001 0.000 0.184 224 N C 2.080 176.857 175.510 -1.221 0.000 1.021 224 N CA 0.281 52.597 53.050 -1.223 0.000 0.854 224 N CB -0.341 37.233 38.487 -1.522 0.000 0.994 224 N HN 0.226 nan 8.380 nan 0.000 0.426 225 L N 0.530 121.359 121.223 -0.657 0.000 2.042 225 L HA -0.178 4.162 4.340 0.001 0.000 0.210 225 L C 2.168 178.894 176.870 -0.240 0.000 1.076 225 L CA 1.176 55.837 54.840 -0.298 0.000 0.749 225 L CB -0.793 41.141 42.059 -0.208 0.000 0.893 225 L HN 0.160 nan 8.230 nan 0.000 0.432 226 T N 0.074 114.455 114.554 -0.288 0.000 2.708 226 T HA -0.202 4.149 4.350 0.001 0.000 0.266 226 T C 1.817 176.415 174.700 -0.170 0.000 1.037 226 T CA 1.469 63.452 62.100 -0.195 0.000 1.146 226 T CB -0.264 68.488 68.868 -0.193 0.000 0.865 226 T HN 0.149 nan 8.240 nan 0.000 0.435 227 L N -0.136 120.919 121.223 -0.280 0.000 2.046 227 L HA -0.035 4.306 4.340 0.001 0.000 0.208 227 L C 1.836 178.688 176.870 -0.032 0.000 1.077 227 L CA 1.665 56.378 54.840 -0.212 0.000 0.747 227 L CB -0.643 41.202 42.059 -0.357 0.000 0.896 227 L HN 0.351 nan 8.230 nan 0.000 0.432 228 W N -0.501 120.693 121.300 -0.176 0.000 2.770 228 W HA 0.137 4.798 4.660 0.001 0.000 0.256 228 W C 2.213 178.712 176.519 -0.033 0.000 1.291 228 W CA 1.147 58.395 57.345 -0.162 0.000 1.396 228 W CB -1.418 27.885 29.460 -0.261 0.000 1.114 228 W HN 0.435 nan 8.180 nan 0.000 0.637 229 T N -3.116 111.536 114.554 0.162 0.000 3.069 229 T HA 0.138 4.489 4.350 0.001 0.000 0.252 229 T C 1.039 175.773 174.700 0.057 0.000 1.053 229 T CA 0.307 62.464 62.100 0.096 0.000 0.964 229 T CB -0.150 68.747 68.868 0.049 0.000 1.005 229 T HN -0.082 nan 8.240 nan 0.000 0.532 230 S N 0.000 115.733 115.700 0.055 0.000 2.498 230 S HA 0.000 4.471 4.470 0.001 0.000 0.327 230 S CA 0.000 58.221 58.200 0.035 0.000 1.107 230 S CB 0.000 63.210 63.200 0.017 0.000 0.593 230 S HN 0.000 nan 8.310 nan 0.000 0.517