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 2c1j_1_A 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 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 D N 2.538 122.932 120.400 -0.011 0.000 2.529 2 D HA 0.322 4.924 4.640 -0.062 0.000 0.273 2 D C 0.330 176.621 176.300 -0.014 0.000 1.197 2 D CA -0.409 53.584 54.000 -0.013 0.000 1.070 2 D CB 1.311 42.105 40.800 -0.010 0.000 1.134 2 D HN 0.482 nan 8.370 nan 0.000 0.590 3 K N -0.159 120.231 120.400 -0.016 0.000 2.032 3 K HA -0.140 4.142 4.320 -0.062 0.000 0.209 3 K C 1.580 178.174 176.600 -0.011 0.000 1.048 3 K CA 1.173 57.450 56.287 -0.016 0.000 0.927 3 K CB -0.532 31.957 32.500 -0.017 0.000 0.712 3 K HN 0.398 nan 8.250 nan 0.000 0.441 4 N N 1.168 119.864 118.700 -0.008 0.000 2.244 4 N HA -0.123 4.579 4.740 -0.062 0.000 0.183 4 N C 1.647 177.155 175.510 -0.005 0.000 1.016 4 N CA 1.011 54.058 53.050 -0.005 0.000 0.866 4 N CB -0.001 38.484 38.487 -0.004 0.000 0.980 4 N HN 0.396 nan 8.380 nan 0.000 0.430 5 E N 0.510 120.706 120.200 -0.006 0.000 2.107 5 E HA -0.015 4.297 4.350 -0.062 0.000 0.191 5 E C 2.047 178.643 176.600 -0.007 0.000 0.982 5 E CA 0.367 56.763 56.400 -0.007 0.000 0.809 5 E CB 0.024 29.720 29.700 -0.007 0.000 0.756 5 E HN 0.276 nan 8.360 nan 0.000 0.459 6 L N 0.498 121.716 121.223 -0.008 0.000 2.056 6 L HA -0.169 4.133 4.340 -0.062 0.000 0.207 6 L C 2.477 179.344 176.870 -0.004 0.000 1.078 6 L CA 0.673 55.508 54.840 -0.009 0.000 0.749 6 L CB -0.366 41.686 42.059 -0.012 0.000 0.901 6 L HN 0.039 nan 8.230 nan 0.000 0.433 7 V N -0.539 119.374 119.914 -0.002 0.000 2.287 7 V HA -0.304 3.779 4.120 -0.062 0.000 0.248 7 V C 2.626 178.723 176.094 0.004 0.000 1.053 7 V CA 1.611 63.914 62.300 0.004 0.000 1.027 7 V CB -0.458 31.367 31.823 0.004 0.000 0.646 7 V HN 0.485 nan 8.190 nan 0.000 0.447 8 Q N -0.167 119.633 119.800 0.000 0.000 2.050 8 Q HA -0.231 4.072 4.340 -0.062 0.000 0.202 8 Q C 2.297 178.294 176.000 -0.004 0.000 0.980 8 Q CA 1.780 57.582 55.803 -0.001 0.000 0.840 8 Q CB -0.428 28.308 28.738 -0.003 0.000 0.898 8 Q HN 0.604 nan 8.270 nan 0.000 0.424 9 K N 0.304 120.700 120.400 -0.007 0.000 2.152 9 K HA -0.119 4.164 4.320 -0.062 0.000 0.206 9 K C 1.907 178.500 176.600 -0.012 0.000 1.048 9 K CA 1.199 57.479 56.287 -0.011 0.000 0.933 9 K CB -0.054 32.439 32.500 -0.013 0.000 0.721 9 K HN 0.175 nan 8.250 nan 0.000 0.447 10 A N 0.832 123.650 122.820 -0.004 0.000 1.929 10 A HA -0.118 4.164 4.320 -0.062 0.000 0.216 10 A C 1.780 179.370 177.584 0.009 0.000 1.176 10 A CA 1.377 53.416 52.037 0.003 0.000 0.628 10 A CB -0.216 18.793 19.000 0.015 0.000 0.816 10 A HN 0.252 nan 8.150 nan 0.000 0.444 11 K N -0.195 120.211 120.400 0.009 0.000 2.148 11 K HA 0.043 4.326 4.320 -0.062 0.000 0.204 11 K C 1.738 178.337 176.600 -0.002 0.000 1.050 11 K CA 0.997 57.291 56.287 0.012 0.000 0.942 11 K CB -0.278 32.229 32.500 0.011 0.000 0.724 11 K HN 0.451 nan 8.250 nan 0.000 0.446 12 L N 0.339 121.554 121.223 -0.014 0.000 1.988 12 L HA -0.137 4.166 4.340 -0.062 0.000 0.207 12 L C 2.605 179.444 176.870 -0.052 0.000 1.071 12 L CA 1.139 55.963 54.840 -0.028 0.000 0.744 12 L CB -0.786 41.257 42.059 -0.026 0.000 0.893 12 L HN 0.186 nan 8.230 nan 0.000 0.433 13 A N 0.255 123.040 122.820 -0.059 0.000 1.940 13 A HA -0.350 3.933 4.320 -0.062 0.000 0.221 13 A C 2.242 179.723 177.584 -0.172 0.000 1.190 13 A CA 2.480 54.455 52.037 -0.104 0.000 0.647 13 A CB -0.796 18.156 19.000 -0.080 0.000 0.821 13 A HN 0.582 nan 8.150 nan 0.000 0.457 14 E N -1.125 119.021 120.200 -0.090 0.000 2.051 14 E HA -0.256 4.056 4.350 -0.062 0.000 0.192 14 E C 2.128 178.669 176.600 -0.099 0.000 0.991 14 E CA 1.321 57.684 56.400 -0.062 0.000 0.799 14 E CB -0.182 29.571 29.700 0.088 0.000 0.748 14 E HN 0.614 nan 8.360 nan 0.000 0.449 15 Q N -0.072 119.692 119.800 -0.060 0.000 2.124 15 Q HA -0.093 4.209 4.340 -0.062 0.000 0.202 15 Q C 2.031 177.979 176.000 -0.086 0.000 0.977 15 Q CA 1.398 57.172 55.803 -0.049 0.000 0.850 15 Q CB -0.300 28.421 28.738 -0.028 0.000 0.901 15 Q HN 0.392 nan 8.270 nan 0.000 0.429 16 A N 0.778 123.527 122.820 -0.118 0.000 2.239 16 A HA -0.077 4.205 4.320 -0.062 0.000 0.209 16 A C 0.170 177.632 177.584 -0.202 0.000 1.171 16 A CA 0.263 52.222 52.037 -0.129 0.000 0.768 16 A CB -0.273 18.659 19.000 -0.114 0.000 0.790 16 A HN 0.442 nan 8.150 nan 0.000 0.478 17 E N -0.925 119.078 120.200 -0.329 0.000 2.252 17 E HA -0.208 4.105 4.350 -0.062 0.000 0.218 17 E C -0.523 175.719 176.600 -0.598 0.000 1.253 17 E CA 0.473 56.534 56.400 -0.565 0.000 0.705 17 E CB -1.263 28.301 29.700 -0.227 0.000 1.172 17 E HN 0.675 nan 8.360 nan 0.000 0.369 18 R N 0.760 120.882 120.500 -0.631 0.000 2.494 18 R HA 0.188 4.491 4.340 -0.062 0.000 0.284 18 R C -0.034 176.109 176.300 -0.262 0.000 1.525 18 R CA -0.317 55.586 56.100 -0.327 0.000 1.460 18 R CB 0.400 30.590 30.300 -0.183 0.000 1.134 18 R HN 0.133 nan 8.270 nan 0.000 0.592 19 Y N 0.280 120.557 120.300 -0.038 0.000 2.420 19 Y HA -0.081 4.432 4.550 -0.061 0.000 0.292 19 Y C 1.680 177.518 175.900 -0.104 0.000 1.119 19 Y CA 0.743 58.806 58.100 -0.063 0.000 1.229 19 Y CB 0.314 38.745 38.460 -0.048 0.000 1.026 19 Y HN 0.362 nan 8.280 nan 0.000 0.554 20 D N 0.115 120.547 120.400 0.053 0.000 2.144 20 D HA -0.169 4.434 4.640 -0.062 0.000 0.199 20 D C 1.331 177.608 176.300 -0.040 0.000 0.984 20 D CA 1.458 55.449 54.000 -0.014 0.000 0.834 20 D CB -0.213 40.590 40.800 0.005 0.000 0.955 20 D HN 0.328 nan 8.370 nan 0.000 0.465 21 D N 0.474 120.853 120.400 -0.035 0.000 2.084 21 D HA -0.115 4.488 4.640 -0.062 0.000 0.194 21 D C 2.036 178.311 176.300 -0.042 0.000 0.990 21 D CA 0.537 54.512 54.000 -0.042 0.000 0.826 21 D CB -0.295 40.473 40.800 -0.052 0.000 0.971 21 D HN 0.103 nan 8.370 nan 0.000 0.453 22 M N 0.154 119.733 119.600 -0.034 0.000 2.159 22 M HA -0.175 4.267 4.480 -0.062 0.000 0.263 22 M C 1.885 178.162 176.300 -0.038 0.000 1.063 22 M CA 1.434 56.728 55.300 -0.008 0.000 1.110 22 M CB 0.012 32.651 32.600 0.065 0.000 1.374 22 M HN 0.025 nan 8.290 nan 0.000 0.411 23 A N 0.709 123.462 122.820 -0.111 0.000 1.827 23 A HA -0.133 4.150 4.320 -0.062 0.000 0.215 23 A C 2.349 179.842 177.584 -0.151 0.000 1.212 23 A CA 2.449 54.305 52.037 -0.302 0.000 0.624 23 A CB -1.625 17.043 19.000 -0.554 0.000 0.853 23 A HN 0.641 nan 8.150 nan 0.000 0.450 24 A N -1.259 121.504 122.820 -0.095 0.000 1.985 24 A HA -0.314 3.969 4.320 -0.062 0.000 0.223 24 A C 2.333 179.912 177.584 -0.007 0.000 1.189 24 A CA 2.227 54.251 52.037 -0.021 0.000 0.658 24 A CB -1.595 17.396 19.000 -0.015 0.000 0.820 24 A HN 0.678 nan 8.150 nan 0.000 0.464 25 C N -1.319 117.970 119.300 -0.018 0.000 2.413 25 C HA -0.165 4.258 4.460 -0.062 0.000 0.278 25 C C 2.910 177.900 174.990 0.001 0.000 1.224 25 C CA 1.566 60.579 59.018 -0.009 0.000 1.732 25 C CB -0.982 26.753 27.740 -0.009 0.000 2.050 25 C HN 0.641 nan 8.230 nan 0.000 0.463 26 M N 0.935 120.545 119.600 0.017 0.000 2.149 26 M HA -0.128 4.315 4.480 -0.062 0.000 0.261 26 M C 2.031 178.358 176.300 0.045 0.000 1.064 26 M CA 1.599 56.925 55.300 0.043 0.000 1.102 26 M CB -1.611 31.043 32.600 0.091 0.000 1.369 26 M HN 0.513 nan 8.290 nan 0.000 0.408 27 K N 0.462 120.910 120.400 0.080 0.000 2.044 27 K HA -0.143 4.140 4.320 -0.062 0.000 0.210 27 K C 1.976 178.558 176.600 -0.030 0.000 1.049 27 K CA 2.111 58.444 56.287 0.077 0.000 0.927 27 K CB -0.001 32.583 32.500 0.139 0.000 0.713 27 K HN 0.211 nan 8.250 nan 0.000 0.443 28 S N 0.506 116.189 115.700 -0.029 0.000 2.354 28 S HA -0.160 4.272 4.470 -0.062 0.000 0.219 28 S C 2.017 176.556 174.600 -0.102 0.000 1.035 28 S CA 1.492 59.655 58.200 -0.061 0.000 1.037 28 S CB -0.603 62.576 63.200 -0.036 0.000 0.956 28 S HN 0.192 nan 8.310 nan 0.000 0.428 29 V N 1.997 121.868 119.914 -0.072 0.000 2.236 29 V HA -0.326 3.756 4.120 -0.062 0.000 0.255 29 V C 2.607 178.607 176.094 -0.157 0.000 1.068 29 V CA 2.509 64.759 62.300 -0.082 0.000 1.044 29 V CB -1.625 30.174 31.823 -0.040 0.000 0.653 29 V HN 0.547 nan 8.190 nan 0.000 0.448 30 T N -0.885 113.558 114.554 -0.185 0.000 2.699 30 T HA -0.252 4.061 4.350 -0.062 0.000 0.268 30 T C 1.754 175.996 174.700 -0.763 0.000 1.036 30 T CA 1.870 63.771 62.100 -0.332 0.000 1.147 30 T CB -0.343 68.380 68.868 -0.241 0.000 0.862 30 T HN 0.619 nan 8.240 nan 0.000 0.446 31 E N 0.649 120.411 120.200 -0.730 0.000 2.409 31 E HA -0.085 4.228 4.350 -0.062 0.000 0.198 31 E C 2.260 178.552 176.600 -0.514 0.000 1.024 31 E CA 0.502 56.357 56.400 -0.909 0.000 0.861 31 E CB -0.019 29.472 29.700 -0.349 0.000 0.788 31 E HN 0.590 nan 8.360 nan 0.000 0.521 32 Q N -1.062 118.541 119.800 -0.329 0.000 2.378 32 Q HA -0.002 4.301 4.340 -0.062 0.000 0.205 32 Q C 1.425 177.359 176.000 -0.111 0.000 0.954 32 Q CA 0.701 56.410 55.803 -0.156 0.000 0.901 32 Q CB 0.561 29.237 28.738 -0.103 0.000 0.981 32 Q HN 0.412 nan 8.270 nan 0.000 0.483 33 G N 0.522 109.216 108.800 -0.176 0.000 2.349 33 G HA2 -0.273 3.650 3.960 -0.062 0.000 0.213 33 G HA3 -0.273 3.650 3.960 -0.062 0.000 0.213 33 G C 0.335 175.246 174.900 0.019 0.000 1.044 33 G CA -0.245 44.857 45.100 0.003 0.000 0.633 33 G HN 0.554 nan 8.290 nan 0.000 0.506 34 A N 0.923 123.733 122.820 -0.016 0.000 2.483 34 A HA 0.509 4.792 4.320 -0.062 0.000 0.238 34 A C 0.574 178.160 177.584 0.004 0.000 1.070 34 A CA 0.662 52.699 52.037 0.001 0.000 0.770 34 A CB 0.214 19.211 19.000 -0.006 0.000 1.008 34 A HN 0.526 nan 8.150 nan 0.000 0.497 35 E N 1.044 121.259 120.200 0.026 0.000 2.384 35 E HA 0.191 4.504 4.350 -0.062 0.000 0.266 35 E C -0.559 176.068 176.600 0.044 0.000 1.012 35 E CA -0.019 56.407 56.400 0.044 0.000 0.901 35 E CB 0.303 30.037 29.700 0.057 0.000 0.967 35 E HN 0.543 nan 8.360 nan 0.000 0.435 36 L N 2.906 124.174 121.223 0.074 0.000 2.417 36 L HA 0.101 4.404 4.340 -0.062 0.000 0.268 36 L C 0.927 177.827 176.870 0.050 0.000 1.158 36 L CA -0.423 54.458 54.840 0.069 0.000 0.819 36 L CB 0.957 43.085 42.059 0.114 0.000 1.112 36 L HN 0.562 nan 8.230 nan 0.000 0.458 37 S N 1.183 116.895 115.700 0.019 0.000 2.614 37 S HA 0.111 4.543 4.470 -0.062 0.000 0.265 37 S C 0.900 175.478 174.600 -0.036 0.000 1.303 37 S CA -0.691 57.507 58.200 -0.003 0.000 1.000 37 S CB 0.976 64.174 63.200 -0.003 0.000 0.935 37 S HN 0.641 nan 8.310 nan 0.000 0.551 38 N N 0.991 119.657 118.700 -0.056 0.000 2.061 38 N HA -0.205 4.498 4.740 -0.062 0.000 0.193 38 N C 1.741 177.200 175.510 -0.084 0.000 1.030 38 N CA 1.775 54.765 53.050 -0.101 0.000 0.856 38 N CB -0.329 38.115 38.487 -0.073 0.000 1.023 38 N HN 0.832 nan 8.380 nan 0.000 0.424 39 E N 1.105 121.282 120.200 -0.039 0.000 2.038 39 E HA -0.209 4.103 4.350 -0.062 0.000 0.195 39 E C 1.604 178.201 176.600 -0.006 0.000 1.000 39 E CA 1.294 57.684 56.400 -0.016 0.000 0.803 39 E CB 0.035 29.732 29.700 -0.004 0.000 0.750 39 E HN 0.352 nan 8.360 nan 0.000 0.448 40 E N 0.047 120.246 120.200 -0.001 0.000 2.077 40 E HA -0.203 4.110 4.350 -0.062 0.000 0.193 40 E C 2.249 178.872 176.600 0.038 0.000 0.989 40 E CA 0.888 57.300 56.400 0.020 0.000 0.800 40 E CB -0.119 29.593 29.700 0.020 0.000 0.746 40 E HN 0.104 nan 8.360 nan 0.000 0.452 41 R N 0.920 121.418 120.500 -0.002 0.000 2.148 41 R HA -0.121 4.181 4.340 -0.062 0.000 0.227 41 R C 1.196 177.493 176.300 -0.004 0.000 1.103 41 R CA 1.217 57.309 56.100 -0.014 0.000 0.983 41 R CB -0.078 30.081 30.300 -0.234 0.000 0.874 41 R HN 0.174 nan 8.270 nan 0.000 0.451 42 N N 0.984 119.673 118.700 -0.019 0.000 2.251 42 N HA -0.063 4.639 4.740 -0.062 0.000 0.181 42 N C 2.028 177.617 175.510 0.131 0.000 1.019 42 N CA 0.818 53.914 53.050 0.077 0.000 0.862 42 N CB -0.342 38.169 38.487 0.040 0.000 0.992 42 N HN 0.186 nan 8.380 nan 0.000 0.429 43 L N 0.638 121.919 121.223 0.097 0.000 2.089 43 L HA -0.191 4.111 4.340 -0.062 0.000 0.213 43 L C 2.294 179.250 176.870 0.143 0.000 1.079 43 L CA 0.893 55.796 54.840 0.105 0.000 0.758 43 L CB -0.440 41.664 42.059 0.074 0.000 0.891 43 L HN 0.135 nan 8.230 nan 0.000 0.433 44 L N -1.081 120.252 121.223 0.183 0.000 2.023 44 L HA -0.175 4.128 4.340 -0.062 0.000 0.205 44 L C 2.758 179.838 176.870 0.350 0.000 1.073 44 L CA 1.801 56.801 54.840 0.267 0.000 0.745 44 L CB -0.449 41.780 42.059 0.283 0.000 0.900 44 L HN 0.128 nan 8.230 nan 0.000 0.435 45 S N -1.233 114.691 115.700 0.374 0.000 2.365 45 S HA -0.198 4.234 4.470 -0.062 0.000 0.225 45 S C 1.928 176.699 174.600 0.286 0.000 1.039 45 S CA 1.778 60.220 58.200 0.404 0.000 1.033 45 S CB -0.398 63.127 63.200 0.542 0.000 0.887 45 S HN 0.322 nan 8.310 nan 0.000 0.447 46 V N 1.857 121.893 119.914 0.202 0.000 2.358 46 V HA -0.087 3.995 4.120 -0.062 0.000 0.246 46 V C 2.769 178.880 176.094 0.029 0.000 1.047 46 V CA 1.605 63.967 62.300 0.103 0.000 1.035 46 V CB -1.340 30.538 31.823 0.093 0.000 0.658 46 V HN 0.597 nan 8.190 nan 0.000 0.452 47 A N -0.846 122.019 122.820 0.075 0.000 1.892 47 A HA -0.279 4.003 4.320 -0.062 0.000 0.218 47 A C 2.090 179.618 177.584 -0.095 0.000 1.188 47 A CA 2.319 54.353 52.037 -0.005 0.000 0.631 47 A CB -0.805 18.158 19.000 -0.062 0.000 0.822 47 A HN 0.571 nan 8.150 nan 0.000 0.447 48 Y N -0.262 120.092 120.300 0.090 0.000 2.243 48 Y HA -0.084 4.428 4.550 -0.063 0.000 0.293 48 Y C 2.399 178.394 175.900 0.158 0.000 1.124 48 Y CA 1.576 59.745 58.100 0.115 0.000 1.159 48 Y CB -0.162 38.353 38.460 0.092 0.000 1.008 48 Y HN 0.328 nan 8.280 nan 0.000 0.527 49 K N 0.492 121.074 120.400 0.303 0.000 2.059 49 K HA -0.269 4.013 4.320 -0.062 0.000 0.212 49 K C 1.672 178.259 176.600 -0.022 0.000 1.050 49 K CA 1.970 58.348 56.287 0.152 0.000 0.927 49 K CB -0.312 32.243 32.500 0.092 0.000 0.714 49 K HN 0.315 nan 8.250 nan 0.000 0.447 50 N N 0.535 119.129 118.700 -0.176 0.000 2.120 50 N HA -0.138 4.564 4.740 -0.062 0.000 0.188 50 N C 1.979 177.379 175.510 -0.183 0.000 1.024 50 N CA 1.277 54.092 53.050 -0.390 0.000 0.852 50 N CB -0.268 37.499 38.487 -1.200 0.000 1.003 50 N HN 0.041 nan 8.380 nan 0.000 0.424 51 V N 0.893 120.763 119.914 -0.073 0.000 2.255 51 V HA -0.167 3.916 4.120 -0.062 0.000 0.247 51 V C 2.417 178.537 176.094 0.044 0.000 1.051 51 V CA 1.304 63.614 62.300 0.016 0.000 1.018 51 V CB -0.531 31.299 31.823 0.012 0.000 0.641 51 V HN 0.090 nan 8.190 nan 0.000 0.445 52 V N 0.492 120.463 119.914 0.095 0.000 2.427 52 V HA -0.135 3.947 4.120 -0.062 0.000 0.248 52 V C 2.483 178.531 176.094 -0.076 0.000 1.051 52 V CA 2.217 64.554 62.300 0.062 0.000 1.048 52 V CB -0.718 31.223 31.823 0.197 0.000 0.666 52 V HN 0.612 nan 8.190 nan 0.000 0.456 53 G N -0.635 108.101 108.800 -0.107 0.000 2.469 53 G HA2 -0.286 3.637 3.960 -0.062 0.000 0.219 53 G HA3 -0.286 3.637 3.960 -0.062 0.000 0.219 53 G C 1.758 176.614 174.900 -0.073 0.000 1.150 53 G CA 1.129 46.147 45.100 -0.137 0.000 0.763 53 G HN 0.702 nan 8.290 nan 0.000 0.561 54 A N 0.614 123.414 122.820 -0.035 0.000 1.902 54 A HA 0.027 4.309 4.320 -0.062 0.000 0.217 54 A C 2.464 180.055 177.584 0.011 0.000 1.181 54 A CA 1.871 53.909 52.037 0.002 0.000 0.623 54 A CB -0.357 18.661 19.000 0.030 0.000 0.818 54 A HN 0.313 nan 8.150 nan 0.000 0.443 55 R N -0.360 120.144 120.500 0.007 0.000 2.070 55 R HA -0.069 4.234 4.340 -0.062 0.000 0.233 55 R C 2.373 178.699 176.300 0.044 0.000 1.137 55 R CA 1.871 57.984 56.100 0.022 0.000 0.945 55 R CB -0.365 29.944 30.300 0.015 0.000 0.845 55 R HN 0.552 nan 8.270 nan 0.000 0.430 56 R N -0.351 120.133 120.500 -0.027 0.000 2.127 56 R HA -0.127 4.176 4.340 -0.062 0.000 0.238 56 R C 2.408 178.759 176.300 0.086 0.000 1.134 56 R CA 1.541 57.629 56.100 -0.021 0.000 0.975 56 R CB -0.454 29.742 30.300 -0.174 0.000 0.865 56 R HN 0.160 nan 8.270 nan 0.000 0.447 57 S N 0.180 115.904 115.700 0.040 0.000 2.380 57 S HA -0.177 4.255 4.470 -0.062 0.000 0.213 57 S C 1.932 176.581 174.600 0.082 0.000 1.037 57 S CA 1.676 59.910 58.200 0.056 0.000 1.034 57 S CB -0.372 62.843 63.200 0.024 0.000 1.022 57 S HN 0.298 nan 8.310 nan 0.000 0.418 58 S N 0.301 116.036 115.700 0.058 0.000 2.451 58 S HA -0.284 4.149 4.470 -0.062 0.000 0.272 58 S C 1.204 175.832 174.600 0.047 0.000 1.136 58 S CA 2.168 60.389 58.200 0.035 0.000 1.209 58 S CB -0.989 62.215 63.200 0.005 0.000 1.130 58 S HN 0.729 nan 8.310 nan 0.000 0.440 59 W N 2.004 123.256 121.300 -0.080 0.000 2.332 59 W HA -0.150 4.471 4.660 -0.065 0.000 0.321 59 W C 2.613 179.108 176.519 -0.040 0.000 1.219 59 W CA 1.804 59.107 57.345 -0.070 0.000 1.277 59 W CB -0.480 28.945 29.460 -0.058 0.000 1.161 59 W HN 0.162 nan 8.180 nan 0.000 0.476 60 R N -0.529 120.178 120.500 0.345 0.000 2.096 60 R HA -0.230 4.073 4.340 -0.062 0.000 0.240 60 R C 1.979 178.255 176.300 -0.040 0.000 1.139 60 R CA 2.242 58.459 56.100 0.195 0.000 0.952 60 R CB -1.166 29.261 30.300 0.211 0.000 0.854 60 R HN 0.177 nan 8.270 nan 0.000 0.436 61 V N 0.139 120.041 119.914 -0.021 0.000 2.237 61 V HA -0.239 3.844 4.120 -0.062 0.000 0.245 61 V C 2.338 178.373 176.094 -0.098 0.000 1.046 61 V CA 1.790 64.066 62.300 -0.040 0.000 1.007 61 V CB -0.340 31.482 31.823 -0.003 0.000 0.638 61 V HN 0.150 nan 8.190 nan 0.000 0.445 62 V N -0.463 119.367 119.914 -0.140 0.000 2.261 62 V HA -0.281 3.801 4.120 -0.062 0.000 0.246 62 V C 2.700 178.629 176.094 -0.274 0.000 1.047 62 V CA 2.389 64.590 62.300 -0.165 0.000 1.015 62 V CB -0.778 30.938 31.823 -0.177 0.000 0.642 62 V HN 0.635 nan 8.190 nan 0.000 0.446 63 S N 0.730 116.115 115.700 -0.525 0.000 2.389 63 S HA -0.249 4.184 4.470 -0.062 0.000 0.231 63 S C 1.924 176.333 174.600 -0.319 0.000 1.052 63 S CA 2.333 60.154 58.200 -0.631 0.000 1.053 63 S CB -0.431 62.040 63.200 -1.215 0.000 0.886 63 S HN 0.813 nan 8.310 nan 0.000 0.456 64 S N -0.647 114.923 115.700 -0.216 0.000 2.660 64 S HA 0.323 4.756 4.470 -0.062 0.000 0.227 64 S C 1.213 175.766 174.600 -0.078 0.000 0.948 64 S CA -0.236 57.897 58.200 -0.112 0.000 0.948 64 S CB -0.346 62.815 63.200 -0.064 0.000 0.779 64 S HN 0.599 nan 8.310 nan 0.000 0.487 65 I N 0.546 121.062 120.570 -0.089 0.000 3.339 65 I HA 0.108 4.241 4.170 -0.062 0.000 0.285 65 I C 2.437 178.521 176.117 -0.055 0.000 1.201 65 I CA 0.173 61.440 61.300 -0.055 0.000 1.434 65 I CB 0.016 37.995 38.000 -0.036 0.000 1.152 65 I HN 0.291 nan 8.210 nan 0.000 0.443 66 E N 0.862 121.014 120.200 -0.080 0.000 2.086 66 E HA -0.331 3.982 4.350 -0.062 0.000 0.200 66 E C 2.056 178.626 176.600 -0.049 0.000 1.012 66 E CA 1.718 58.077 56.400 -0.068 0.000 0.812 66 E CB -0.052 29.589 29.700 -0.097 0.000 0.743 66 E HN 0.462 nan 8.360 nan 0.000 0.453 67 Q N 0.463 120.231 119.800 -0.054 0.000 2.046 67 Q HA -0.108 4.195 4.340 -0.062 0.000 0.200 67 Q C 2.112 178.097 176.000 -0.025 0.000 0.975 67 Q CA 1.129 56.911 55.803 -0.035 0.000 0.836 67 Q CB 0.076 28.794 28.738 -0.033 0.000 0.896 67 Q HN 0.007 nan 8.270 nan 0.000 0.428 68 K N -0.086 120.298 120.400 -0.026 0.000 2.063 68 K HA -0.105 4.178 4.320 -0.062 0.000 0.208 68 K C 1.895 178.485 176.600 -0.016 0.000 1.048 68 K CA 1.788 58.064 56.287 -0.018 0.000 0.928 68 K CB -0.634 31.855 32.500 -0.018 0.000 0.713 68 K HN 0.455 nan 8.250 nan 0.000 0.442 69 T N -0.922 113.621 114.554 -0.019 0.000 3.219 69 T HA 0.027 4.340 4.350 -0.062 0.000 0.249 69 T C 0.458 175.150 174.700 -0.013 0.000 1.099 69 T CA -0.307 61.784 62.100 -0.015 0.000 0.988 69 T CB -0.210 68.649 68.868 -0.015 0.000 0.999 69 T HN 0.111 nan 8.240 nan 0.000 0.550 70 E N 1.028 121.220 120.200 -0.013 0.000 2.694 70 E HA 0.307 4.620 4.350 -0.062 0.000 0.250 70 E C 1.456 178.052 176.600 -0.007 0.000 0.963 70 E CA 1.302 57.696 56.400 -0.009 0.000 0.949 70 E CB -0.727 28.968 29.700 -0.008 0.000 0.911 70 E HN 0.435 nan 8.360 nan 0.000 0.500 71 G N 2.837 111.634 108.800 -0.006 0.000 2.279 71 G HA2 -0.271 3.652 3.960 -0.062 0.000 0.223 71 G HA3 -0.271 3.652 3.960 -0.062 0.000 0.223 71 G C 0.279 175.176 174.900 -0.005 0.000 1.015 71 G CA -0.056 45.041 45.100 -0.005 0.000 0.621 71 G HN 1.070 nan 8.290 nan 0.000 0.506 72 A N 0.843 123.659 122.820 -0.006 0.000 2.621 72 A HA 0.714 4.997 4.320 -0.062 0.000 0.329 72 A C 0.949 178.529 177.584 -0.006 0.000 1.458 72 A CA 1.042 53.075 52.037 -0.006 0.000 1.052 72 A CB 0.413 19.409 19.000 -0.008 0.000 1.142 72 A HN 0.503 nan 8.150 nan 0.000 0.523 73 E N 2.548 122.745 120.200 -0.005 0.000 2.058 73 E HA -0.220 4.093 4.350 -0.062 0.000 0.194 73 E C 1.412 178.009 176.600 -0.004 0.000 0.997 73 E CA 1.687 58.085 56.400 -0.004 0.000 0.801 73 E CB 0.039 29.737 29.700 -0.003 0.000 0.746 73 E HN 0.738 nan 8.360 nan 0.000 0.450 74 K N 0.123 120.520 120.400 -0.005 0.000 2.167 74 K HA -0.051 4.232 4.320 -0.062 0.000 0.203 74 K C 2.188 178.783 176.600 -0.008 0.000 1.052 74 K CA 0.898 57.181 56.287 -0.006 0.000 0.956 74 K CB 0.157 32.653 32.500 -0.007 0.000 0.735 74 K HN -0.025 nan 8.250 nan 0.000 0.451 75 K N 0.519 120.913 120.400 -0.009 0.000 2.057 75 K HA -0.185 4.098 4.320 -0.062 0.000 0.206 75 K C 2.207 178.802 176.600 -0.008 0.000 1.050 75 K CA 1.333 57.614 56.287 -0.010 0.000 0.935 75 K CB 0.028 32.522 32.500 -0.011 0.000 0.715 75 K HN 0.149 nan 8.250 nan 0.000 0.439 76 Q N 0.887 120.682 119.800 -0.008 0.000 2.230 76 Q HA -0.189 4.114 4.340 -0.062 0.000 0.202 76 Q C 2.171 178.168 176.000 -0.004 0.000 0.963 76 Q CA 1.123 56.921 55.803 -0.009 0.000 0.866 76 Q CB 0.185 28.917 28.738 -0.011 0.000 0.931 76 Q HN 0.315 nan 8.270 nan 0.000 0.452 77 Q N -0.146 119.654 119.800 -0.001 0.000 2.124 77 Q HA -0.209 4.094 4.340 -0.062 0.000 0.202 77 Q C 1.960 177.967 176.000 0.011 0.000 0.977 77 Q CA 1.380 57.186 55.803 0.005 0.000 0.850 77 Q CB 0.029 28.769 28.738 0.004 0.000 0.901 77 Q HN 0.353 nan 8.270 nan 0.000 0.429 78 M N 0.168 119.772 119.600 0.006 0.000 2.067 78 M HA -0.157 4.286 4.480 -0.062 0.000 0.260 78 M C 2.011 178.334 176.300 0.037 0.000 1.069 78 M CA 1.950 57.255 55.300 0.007 0.000 1.117 78 M CB -0.457 32.136 32.600 -0.013 0.000 1.334 78 M HN 0.306 nan 8.290 nan 0.000 0.407 79 A N -0.424 122.413 122.820 0.029 0.000 1.851 79 A HA -0.252 4.030 4.320 -0.062 0.000 0.216 79 A C 2.272 179.876 177.584 0.033 0.000 1.195 79 A CA 2.251 54.312 52.037 0.038 0.000 0.622 79 A CB -0.885 18.111 19.000 -0.007 0.000 0.831 79 A HN 0.535 nan 8.150 nan 0.000 0.444 80 R N -0.335 120.171 120.500 0.010 0.000 2.103 80 R HA -0.204 4.099 4.340 -0.062 0.000 0.242 80 R C 2.145 178.468 176.300 0.038 0.000 1.142 80 R CA 2.017 58.121 56.100 0.006 0.000 0.960 80 R CB -0.282 30.022 30.300 0.007 0.000 0.858 80 R HN 0.736 nan 8.270 nan 0.000 0.439 81 E N -1.091 119.146 120.200 0.061 0.000 2.072 81 E HA -0.225 4.087 4.350 -0.062 0.000 0.191 81 E C 1.720 178.409 176.600 0.149 0.000 0.985 81 E CA 1.148 57.599 56.400 0.085 0.000 0.801 81 E CB -0.180 29.562 29.700 0.070 0.000 0.750 81 E HN 0.333 nan 8.360 nan 0.000 0.452 82 Y N 1.789 122.085 120.300 -0.006 0.000 2.163 82 Y HA -0.182 4.331 4.550 -0.062 0.000 0.288 82 Y C 2.405 178.305 175.900 -0.000 0.000 1.136 82 Y CA 1.610 59.708 58.100 -0.003 0.000 1.147 82 Y CB -0.288 38.163 38.460 -0.015 0.000 0.987 82 Y HN -0.138 nan 8.280 nan 0.000 0.509 83 R N 0.428 120.918 120.500 -0.017 0.000 2.097 83 R HA -0.251 4.051 4.340 -0.062 0.000 0.236 83 R C 2.147 178.451 176.300 0.006 0.000 1.135 83 R CA 2.365 58.390 56.100 -0.124 0.000 0.934 83 R CB -0.497 29.692 30.300 -0.185 0.000 0.846 83 R HN 0.375 nan 8.270 nan 0.000 0.431 84 E N 0.269 120.502 120.200 0.054 0.000 2.086 84 E HA -0.275 4.038 4.350 -0.062 0.000 0.200 84 E C 2.020 178.665 176.600 0.075 0.000 1.012 84 E CA 1.910 58.362 56.400 0.088 0.000 0.812 84 E CB -0.055 29.689 29.700 0.074 0.000 0.743 84 E HN 0.281 nan 8.360 nan 0.000 0.453 85 K N 0.508 120.941 120.400 0.055 0.000 2.001 85 K HA -0.215 4.068 4.320 -0.062 0.000 0.214 85 K C 2.143 178.746 176.600 0.005 0.000 1.050 85 K CA 1.684 57.998 56.287 0.045 0.000 0.934 85 K CB -0.291 32.268 32.500 0.098 0.000 0.718 85 K HN 0.100 nan 8.250 nan 0.000 0.443 86 I N 1.001 121.525 120.570 -0.077 0.000 2.163 86 I HA -0.297 3.836 4.170 -0.062 0.000 0.243 86 I C 2.561 178.739 176.117 0.101 0.000 1.085 86 I CA 1.542 62.824 61.300 -0.029 0.000 1.347 86 I CB -0.290 37.665 38.000 -0.076 0.000 1.044 86 I HN 0.357 nan 8.210 nan 0.000 0.408 87 E N 0.285 120.603 120.200 0.198 0.000 2.085 87 E HA -0.225 4.088 4.350 -0.062 0.000 0.194 87 E C 2.030 178.670 176.600 0.067 0.000 0.994 87 E CA 2.055 58.561 56.400 0.176 0.000 0.801 87 E CB 0.038 29.904 29.700 0.278 0.000 0.743 87 E HN 0.463 nan 8.360 nan 0.000 0.453 88 T N 1.006 115.599 114.554 0.065 0.000 2.569 88 T HA -0.221 4.092 4.350 -0.062 0.000 0.263 88 T C 1.500 176.219 174.700 0.031 0.000 1.074 88 T CA 1.663 63.788 62.100 0.042 0.000 1.176 88 T CB -0.495 68.399 68.868 0.043 0.000 0.863 88 T HN 0.310 nan 8.240 nan 0.000 0.410 89 E N 0.988 121.208 120.200 0.034 0.000 2.082 89 E HA -0.230 4.083 4.350 -0.062 0.000 0.215 89 E C 2.269 178.886 176.600 0.029 0.000 1.048 89 E CA 1.436 57.855 56.400 0.032 0.000 0.869 89 E CB -0.672 29.047 29.700 0.032 0.000 0.773 89 E HN 0.296 nan 8.360 nan 0.000 0.466 90 L N 0.584 121.819 121.223 0.020 0.000 2.113 90 L HA -0.331 3.972 4.340 -0.062 0.000 0.221 90 L C 2.769 179.641 176.870 0.003 0.000 1.084 90 L CA 1.720 56.561 54.840 0.002 0.000 0.787 90 L CB -0.153 41.873 42.059 -0.055 0.000 0.893 90 L HN 0.100 nan 8.230 nan 0.000 0.440 91 R N -0.663 119.833 120.500 -0.006 0.000 2.093 91 R HA -0.123 4.180 4.340 -0.062 0.000 0.224 91 R C 1.769 178.060 176.300 -0.015 0.000 1.101 91 R CA 1.618 57.708 56.100 -0.016 0.000 0.979 91 R CB -0.085 30.207 30.300 -0.014 0.000 0.877 91 R HN 0.476 nan 8.270 nan 0.000 0.441 92 D N 0.401 120.802 120.400 0.001 0.000 2.087 92 D HA -0.194 4.408 4.640 -0.062 0.000 0.192 92 D C 1.730 178.032 176.300 0.002 0.000 0.993 92 D CA 1.502 55.504 54.000 0.002 0.000 0.828 92 D CB -0.138 40.674 40.800 0.020 0.000 0.968 92 D HN 0.145 nan 8.370 nan 0.000 0.448 93 I N 0.641 121.233 120.570 0.036 0.000 2.145 93 I HA -0.380 3.752 4.170 -0.062 0.000 0.244 93 I C 2.283 178.387 176.117 -0.021 0.000 1.075 93 I CA 1.089 62.430 61.300 0.069 0.000 1.332 93 I CB -0.278 37.803 38.000 0.134 0.000 1.033 93 I HN 0.208 nan 8.210 nan 0.000 0.410 94 C N 0.361 119.659 119.300 -0.004 0.000 2.413 94 C HA -0.167 4.255 4.460 -0.062 0.000 0.277 94 C C 2.662 177.531 174.990 -0.201 0.000 1.228 94 C CA 1.005 59.987 59.018 -0.060 0.000 1.731 94 C CB -1.503 26.240 27.740 0.004 0.000 2.042 94 C HN 0.558 nan 8.230 nan 0.000 0.468 95 N N 1.192 119.802 118.700 -0.150 0.000 2.018 95 N HA -0.138 4.565 4.740 -0.062 0.000 0.196 95 N C 1.134 176.546 175.510 -0.163 0.000 1.043 95 N CA 1.625 54.583 53.050 -0.154 0.000 0.856 95 N CB -0.952 37.480 38.487 -0.092 0.000 1.042 95 N HN 0.477 nan 8.380 nan 0.000 0.423 96 D N 0.423 120.742 120.400 -0.135 0.000 2.797 96 D HA -0.191 4.411 4.640 -0.062 0.000 0.222 96 D C 2.043 178.162 176.300 -0.301 0.000 1.070 96 D CA 1.805 55.709 54.000 -0.160 0.000 0.926 96 D CB -0.652 40.076 40.800 -0.119 0.000 1.136 96 D HN 0.006 nan 8.370 nan 0.000 0.487 97 V N 0.191 119.784 119.914 -0.535 0.000 2.252 97 V HA -0.252 3.830 4.120 -0.062 0.000 0.249 97 V C 2.694 178.522 176.094 -0.444 0.000 1.056 97 V CA 1.703 63.565 62.300 -0.729 0.000 1.022 97 V CB -0.584 30.499 31.823 -1.233 0.000 0.641 97 V HN 0.253 nan 8.190 nan 0.000 0.445 98 L N -0.223 120.774 121.223 -0.376 0.000 2.093 98 L HA -0.137 4.165 4.340 -0.062 0.000 0.208 98 L C 2.637 179.405 176.870 -0.170 0.000 1.085 98 L CA 1.743 56.428 54.840 -0.259 0.000 0.755 98 L CB -0.530 41.322 42.059 -0.344 0.000 0.904 98 L HN 0.331 nan 8.230 nan 0.000 0.435 99 S N -0.539 115.063 115.700 -0.163 0.000 2.453 99 S HA -0.056 4.377 4.470 -0.062 0.000 0.231 99 S C 1.836 176.383 174.600 -0.088 0.000 1.005 99 S CA 0.520 58.652 58.200 -0.112 0.000 0.949 99 S CB 0.009 63.157 63.200 -0.086 0.000 0.774 99 S HN 0.164 nan 8.310 nan 0.000 0.510 100 L N 1.247 122.421 121.223 -0.080 0.000 2.179 100 L HA 0.234 4.536 4.340 -0.062 0.000 0.208 100 L C 1.949 178.821 176.870 0.003 0.000 1.096 100 L CA 1.356 56.221 54.840 0.042 0.000 0.779 100 L CB -0.975 41.066 42.059 -0.030 0.000 0.922 100 L HN 0.352 nan 8.230 nan 0.000 0.443 101 L N -1.243 119.922 121.223 -0.096 0.000 2.179 101 L HA -0.099 4.204 4.340 -0.062 0.000 0.208 101 L C 2.438 179.245 176.870 -0.106 0.000 1.096 101 L CA 0.533 55.310 54.840 -0.105 0.000 0.779 101 L CB -0.278 41.736 42.059 -0.076 0.000 0.922 101 L HN 0.202 nan 8.230 nan 0.000 0.443 102 E N 0.359 120.490 120.200 -0.116 0.000 2.046 102 E HA -0.139 4.174 4.350 -0.062 0.000 0.190 102 E C 2.136 178.609 176.600 -0.212 0.000 0.982 102 E CA 0.926 57.249 56.400 -0.130 0.000 0.800 102 E CB -0.009 29.625 29.700 -0.110 0.000 0.756 102 E HN 0.391 nan 8.360 nan 0.000 0.449 103 K N -0.117 120.070 120.400 -0.355 0.000 1.984 103 K HA -0.049 4.233 4.320 -0.062 0.000 0.209 103 K C 2.257 178.482 176.600 -0.626 0.000 1.046 103 K CA 1.204 57.082 56.287 -0.681 0.000 0.934 103 K CB -0.324 31.366 32.500 -1.349 0.000 0.717 103 K HN 0.131 nan 8.250 nan 0.000 0.438 104 F N 0.504 120.389 119.950 -0.109 0.000 2.484 104 F HA 0.112 4.602 4.527 -0.063 0.000 0.268 104 F C 2.413 178.100 175.800 -0.188 0.000 0.965 104 F CA -0.272 57.653 58.000 -0.125 0.000 1.119 104 F CB -0.878 38.050 39.000 -0.121 0.000 1.153 104 F HN -0.230 nan 8.300 nan 0.000 0.689 105 L N 0.673 121.829 121.223 -0.111 0.000 1.971 105 L HA -0.247 4.055 4.340 -0.062 0.000 0.215 105 L C 2.327 179.008 176.870 -0.315 0.000 1.072 105 L CA 1.667 56.187 54.840 -0.533 0.000 0.758 105 L CB -0.898 40.461 42.059 -1.168 0.000 0.889 105 L HN 0.186 nan 8.230 nan 0.000 0.433 106 I N -0.349 120.133 120.570 -0.147 0.000 2.099 106 I HA -0.211 3.922 4.170 -0.062 0.000 0.239 106 I C -0.294 175.832 176.117 0.016 0.000 1.066 106 I CA 1.476 62.780 61.300 0.007 0.000 1.324 106 I CB -1.570 36.436 38.000 0.009 0.000 1.037 106 I HN 0.214 nan 8.210 nan 0.000 0.401 107 P HA -0.107 nan 4.420 nan 0.000 0.225 107 P C 0.698 178.005 177.300 0.012 0.000 1.148 107 P CA 1.418 64.510 63.100 -0.012 0.000 0.779 107 P CB -0.214 31.459 31.700 -0.044 0.000 0.780 108 N N -0.729 117.984 118.700 0.021 0.000 2.336 108 N HA 0.125 4.828 4.740 -0.062 0.000 0.189 108 N C 0.253 175.811 175.510 0.080 0.000 1.113 108 N CA -0.217 52.860 53.050 0.045 0.000 0.858 108 N CB 0.141 38.656 38.487 0.048 0.000 0.970 108 N HN 0.030 nan 8.380 nan 0.000 0.471 109 A N 1.534 124.420 122.820 0.109 0.000 2.666 109 A HA 0.120 4.403 4.320 -0.062 0.000 0.301 109 A C 1.280 178.920 177.584 0.093 0.000 1.470 109 A CA -0.343 51.786 52.037 0.154 0.000 1.159 109 A CB -0.220 18.915 19.000 0.224 0.000 1.116 109 A HN 0.276 nan 8.150 nan 0.000 0.548 110 S N 1.663 117.409 115.700 0.076 0.000 2.555 110 S HA -0.001 4.432 4.470 -0.062 0.000 0.230 110 S C 0.529 175.155 174.600 0.043 0.000 0.978 110 S CA 0.492 58.722 58.200 0.050 0.000 0.934 110 S CB -0.201 63.024 63.200 0.042 0.000 0.766 110 S HN 0.766 nan 8.310 nan 0.000 0.533 111 Q N -0.846 118.986 119.800 0.052 0.000 2.397 111 Q HA 0.727 5.029 4.340 -0.062 0.000 0.275 111 Q C 0.674 176.695 176.000 0.035 0.000 1.090 111 Q CA -0.347 55.477 55.803 0.036 0.000 0.809 111 Q CB 1.876 30.631 28.738 0.029 0.000 1.362 111 Q HN 0.136 nan 8.270 nan 0.000 0.431 112 A N 1.417 124.247 122.820 0.017 0.000 1.917 112 A HA -0.285 3.998 4.320 -0.062 0.000 0.219 112 A C 1.834 179.414 177.584 -0.006 0.000 1.182 112 A CA 2.247 54.287 52.037 0.005 0.000 0.633 112 A CB -0.391 18.601 19.000 -0.014 0.000 0.819 112 A HN 0.929 nan 8.150 nan 0.000 0.448 113 E N -0.387 119.801 120.200 -0.021 0.000 2.023 113 E HA -0.174 4.139 4.350 -0.062 0.000 0.196 113 E C 2.270 178.856 176.600 -0.023 0.000 1.003 113 E CA 1.359 57.735 56.400 -0.041 0.000 0.809 113 E CB -0.200 29.489 29.700 -0.018 0.000 0.755 113 E HN 0.519 nan 8.360 nan 0.000 0.449 114 S N 0.431 116.112 115.700 -0.031 0.000 2.380 114 S HA -0.262 4.170 4.470 -0.062 0.000 0.229 114 S C 1.852 176.504 174.600 0.087 0.000 1.050 114 S CA 1.993 60.169 58.200 -0.039 0.000 1.100 114 S CB -0.296 62.977 63.200 0.122 0.000 0.984 114 S HN 0.161 nan 8.310 nan 0.000 0.434 115 K N 0.589 121.066 120.400 0.129 0.000 2.001 115 K HA -0.085 4.198 4.320 -0.062 0.000 0.214 115 K C 1.950 178.625 176.600 0.124 0.000 1.050 115 K CA 1.625 58.002 56.287 0.151 0.000 0.934 115 K CB -0.763 31.791 32.500 0.091 0.000 0.718 115 K HN 0.178 nan 8.250 nan 0.000 0.443 116 V N 0.768 120.725 119.914 0.072 0.000 2.252 116 V HA -0.279 3.803 4.120 -0.062 0.000 0.249 116 V C 2.049 178.188 176.094 0.075 0.000 1.056 116 V CA 2.206 64.540 62.300 0.057 0.000 1.022 116 V CB -0.641 31.191 31.823 0.015 0.000 0.641 116 V HN 0.336 nan 8.190 nan 0.000 0.445 117 F N 0.319 120.210 119.950 -0.098 0.000 2.065 117 F HA -0.265 4.225 4.527 -0.062 0.000 0.298 117 F C 2.247 177.991 175.800 -0.093 0.000 1.112 117 F CA 2.005 59.916 58.000 -0.148 0.000 1.212 117 F CB -0.506 38.306 39.000 -0.313 0.000 0.975 117 F HN 0.205 nan 8.300 nan 0.000 0.476 118 Y N 0.050 120.543 120.300 0.321 0.000 2.439 118 Y HA -0.047 4.466 4.550 -0.062 0.000 0.292 118 Y C 2.221 178.131 175.900 0.016 0.000 1.130 118 Y CA 0.823 59.028 58.100 0.175 0.000 1.254 118 Y CB -0.827 37.760 38.460 0.212 0.000 1.000 118 Y HN 0.116 nan 8.280 nan 0.000 0.554 119 L N -0.131 121.173 121.223 0.135 0.000 2.109 119 L HA -0.164 4.139 4.340 -0.062 0.000 0.207 119 L C 2.554 179.389 176.870 -0.058 0.000 1.086 119 L CA 1.227 56.082 54.840 0.025 0.000 0.760 119 L CB -0.380 41.691 42.059 0.019 0.000 0.910 119 L HN 0.101 nan 8.230 nan 0.000 0.437 120 K N 0.458 120.832 120.400 -0.044 0.000 2.032 120 K HA -0.248 4.035 4.320 -0.062 0.000 0.209 120 K C 2.239 178.783 176.600 -0.095 0.000 1.048 120 K CA 1.685 57.957 56.287 -0.024 0.000 0.927 120 K CB -0.119 32.343 32.500 -0.064 0.000 0.712 120 K HN 0.133 nan 8.250 nan 0.000 0.441 121 M N 1.030 120.543 119.600 -0.145 0.000 2.106 121 M HA -0.265 4.178 4.480 -0.062 0.000 0.259 121 M C 2.198 178.519 176.300 0.034 0.000 1.068 121 M CA 1.947 57.230 55.300 -0.029 0.000 1.100 121 M CB -0.117 32.504 32.600 0.035 0.000 1.351 121 M HN 0.098 nan 8.290 nan 0.000 0.404 122 K N -0.483 119.898 120.400 -0.032 0.000 2.002 122 K HA -0.128 4.155 4.320 -0.062 0.000 0.209 122 K C 1.823 178.313 176.600 -0.183 0.000 1.048 122 K CA 1.890 58.158 56.287 -0.032 0.000 0.930 122 K CB -0.713 31.771 32.500 -0.027 0.000 0.714 122 K HN 0.429 nan 8.250 nan 0.000 0.438 123 G N 0.732 109.194 108.800 -0.563 0.000 2.446 123 G HA2 -0.291 3.632 3.960 -0.062 0.000 0.217 123 G HA3 -0.291 3.632 3.960 -0.062 0.000 0.217 123 G C 1.088 175.373 174.900 -1.024 0.000 1.168 123 G CA 1.244 45.484 45.100 -1.434 0.000 0.771 123 G HN 0.357 nan 8.290 nan 0.000 0.551 124 D N -0.165 119.912 120.400 -0.538 0.000 2.116 124 D HA -0.117 4.485 4.640 -0.062 0.000 0.193 124 D C 2.128 177.815 176.300 -1.022 0.000 0.998 124 D CA 0.992 54.643 54.000 -0.582 0.000 0.836 124 D CB -0.316 40.178 40.800 -0.508 0.000 0.951 124 D HN 0.467 nan 8.370 nan 0.000 0.449 125 Y N -1.026 118.962 120.300 -0.520 0.000 2.337 125 Y HA -0.097 4.418 4.550 -0.060 0.000 0.293 125 Y C 2.075 177.772 175.900 -0.338 0.000 1.123 125 Y CA 0.585 58.440 58.100 -0.407 0.000 1.201 125 Y CB -0.232 38.081 38.460 -0.245 0.000 1.011 125 Y HN 0.045 nan 8.280 nan 0.000 0.545 126 Y N -0.542 119.651 120.300 -0.179 0.000 2.242 126 Y HA -0.203 4.309 4.550 -0.063 0.000 0.291 126 Y C 2.644 178.477 175.900 -0.112 0.000 1.137 126 Y CA 1.232 59.252 58.100 -0.133 0.000 1.181 126 Y CB -0.286 38.072 38.460 -0.170 0.000 0.989 126 Y HN -0.078 nan 8.280 nan 0.000 0.527 127 R N -0.397 120.079 120.500 -0.041 0.000 2.103 127 R HA -0.236 4.067 4.340 -0.062 0.000 0.242 127 R C 1.804 178.132 176.300 0.048 0.000 1.142 127 R CA 1.943 58.072 56.100 0.048 0.000 0.960 127 R CB -0.598 29.735 30.300 0.054 0.000 0.858 127 R HN 0.357 nan 8.270 nan 0.000 0.439 128 Y N 0.567 120.842 120.300 -0.043 0.000 2.274 128 Y HA -0.146 4.366 4.550 -0.064 0.000 0.290 128 Y C 2.230 178.051 175.900 -0.131 0.000 1.145 128 Y CA 0.682 58.715 58.100 -0.110 0.000 1.203 128 Y CB -0.642 37.731 38.460 -0.146 0.000 0.984 128 Y HN 0.051 nan 8.280 nan 0.000 0.533 129 L N -0.995 120.258 121.223 0.050 0.000 2.156 129 L HA -0.097 4.205 4.340 -0.062 0.000 0.208 129 L C 2.547 179.404 176.870 -0.022 0.000 1.095 129 L CA 0.901 55.732 54.840 -0.015 0.000 0.770 129 L CB -0.695 41.358 42.059 -0.010 0.000 0.914 129 L HN 0.144 nan 8.230 nan 0.000 0.439 130 A N -0.146 122.685 122.820 0.018 0.000 2.067 130 A HA -0.163 4.120 4.320 -0.062 0.000 0.219 130 A C 2.072 179.628 177.584 -0.048 0.000 1.158 130 A CA 1.083 53.121 52.037 0.000 0.000 0.661 130 A CB -0.318 18.694 19.000 0.020 0.000 0.801 130 A HN 0.431 nan 8.150 nan 0.000 0.452 131 E N -0.955 119.198 120.200 -0.077 0.000 2.338 131 E HA -0.043 4.270 4.350 -0.062 0.000 0.197 131 E C 0.969 177.396 176.600 -0.289 0.000 1.007 131 E CA 1.029 57.337 56.400 -0.153 0.000 0.849 131 E CB 0.072 29.649 29.700 -0.205 0.000 0.774 131 E HN 0.402 nan 8.360 nan 0.000 0.506 132 V N -0.337 119.412 119.914 -0.274 0.000 3.426 132 V HA 0.224 4.307 4.120 -0.062 0.000 0.279 132 V C 0.252 176.298 176.094 -0.079 0.000 1.544 132 V CA 0.202 62.300 62.300 -0.337 0.000 1.017 132 V CB 0.987 32.470 31.823 -0.567 0.000 0.821 132 V HN 0.120 nan 8.190 nan 0.000 0.432 133 A N -0.182 122.612 122.820 -0.044 0.000 2.322 133 A HA 0.768 5.051 4.320 -0.062 0.000 0.269 133 A C 0.853 178.453 177.584 0.027 0.000 1.094 133 A CA 0.835 52.875 52.037 0.005 0.000 0.807 133 A CB 0.898 19.903 19.000 0.008 0.000 1.047 133 A HN 1.243 nan 8.150 nan 0.000 0.487 134 A N 0.357 123.200 122.820 0.038 0.000 2.461 134 A HA 0.475 4.758 4.320 -0.062 0.000 0.219 134 A C 1.485 179.088 177.584 0.032 0.000 2.851 134 A CA 0.753 52.813 52.037 0.039 0.000 1.576 134 A CB -1.296 17.721 19.000 0.029 0.000 0.197 134 A HN 2.948 nan 8.150 nan 0.000 0.539 135 G N -0.036 108.780 108.800 0.025 0.000 3.277 135 G HA2 0.318 4.241 3.960 -0.062 0.000 0.684 135 G HA3 0.318 4.241 3.960 -0.062 0.000 0.684 135 G C 0.173 175.083 174.900 0.016 0.000 0.923 135 G CA 0.662 45.773 45.100 0.019 0.000 0.779 135 G HN 1.436 nan 8.290 nan 0.000 0.508 136 D N 1.046 121.453 120.400 0.012 0.000 3.562 136 D HA -0.202 4.401 4.640 -0.062 0.000 0.214 136 D C 1.113 177.419 176.300 0.011 0.000 1.107 136 D CA 1.687 55.693 54.000 0.010 0.000 2.251 136 D CB -1.309 39.498 40.800 0.011 0.000 1.226 136 D HN 0.563 nan 8.370 nan 0.000 0.493 137 D N 1.471 121.880 120.400 0.016 0.000 2.178 137 D HA -0.094 4.509 4.640 -0.062 0.000 0.201 137 D C 1.893 178.207 176.300 0.023 0.000 0.980 137 D CA 1.094 55.107 54.000 0.021 0.000 0.842 137 D CB -0.133 40.682 40.800 0.026 0.000 0.948 137 D HN 0.407 nan 8.370 nan 0.000 0.472 138 K N 1.283 121.694 120.400 0.018 0.000 2.001 138 K HA -0.214 4.069 4.320 -0.062 0.000 0.214 138 K C 2.019 178.624 176.600 0.009 0.000 1.050 138 K CA 1.422 57.718 56.287 0.014 0.000 0.934 138 K CB 0.043 32.546 32.500 0.005 0.000 0.718 138 K HN -0.056 nan 8.250 nan 0.000 0.443 139 K N -0.717 119.684 120.400 0.002 0.000 2.089 139 K HA -0.173 4.110 4.320 -0.062 0.000 0.210 139 K C 2.112 178.709 176.600 -0.005 0.000 1.048 139 K CA 1.648 57.933 56.287 -0.003 0.000 0.926 139 K CB -0.356 32.142 32.500 -0.004 0.000 0.714 139 K HN 0.407 nan 8.250 nan 0.000 0.448 140 G N 1.527 110.325 108.800 -0.005 0.000 2.402 140 G HA2 -0.201 3.721 3.960 -0.062 0.000 0.216 140 G HA3 -0.201 3.721 3.960 -0.062 0.000 0.216 140 G C 1.457 176.332 174.900 -0.042 0.000 1.162 140 G CA 0.907 45.995 45.100 -0.021 0.000 0.777 140 G HN 0.442 nan 8.290 nan 0.000 0.539 141 I N -0.966 119.609 120.570 0.007 0.000 3.059 141 I HA 0.095 4.227 4.170 -0.062 0.000 0.270 141 I C 2.141 178.270 176.117 0.020 0.000 1.238 141 I CA 0.377 61.700 61.300 0.038 0.000 1.478 141 I CB -0.231 37.898 38.000 0.216 0.000 1.097 141 I HN -0.015 nan 8.210 nan 0.000 0.455 142 V N 2.308 122.245 119.914 0.037 0.000 2.343 142 V HA -0.234 3.848 4.120 -0.062 0.000 0.247 142 V C 2.259 178.411 176.094 0.097 0.000 1.051 142 V CA 2.262 64.620 62.300 0.098 0.000 1.036 142 V CB -0.804 31.043 31.823 0.039 0.000 0.654 142 V HN 0.427 nan 8.190 nan 0.000 0.451 143 D N -0.707 119.685 120.400 -0.013 0.000 2.097 143 D HA -0.142 4.461 4.640 -0.062 0.000 0.197 143 D C 2.372 178.554 176.300 -0.197 0.000 0.984 143 D CA 0.978 54.941 54.000 -0.062 0.000 0.826 143 D CB -0.233 40.530 40.800 -0.063 0.000 0.973 143 D HN 0.380 nan 8.370 nan 0.000 0.460 144 Q N 0.322 119.921 119.800 -0.335 0.000 2.096 144 Q HA -0.131 4.171 4.340 -0.062 0.000 0.204 144 Q C 2.244 177.829 176.000 -0.691 0.000 0.982 144 Q CA 0.966 56.388 55.803 -0.635 0.000 0.850 144 Q CB -0.403 27.633 28.738 -1.170 0.000 0.901 144 Q HN 0.138 nan 8.270 nan 0.000 0.422 145 S N 0.401 115.777 115.700 -0.539 0.000 2.368 145 S HA -0.218 4.215 4.470 -0.062 0.000 0.225 145 S C 1.915 176.051 174.600 -0.773 0.000 1.030 145 S CA 1.654 59.539 58.200 -0.526 0.000 0.999 145 S CB -0.054 63.089 63.200 -0.096 0.000 0.844 145 S HN 0.392 nan 8.310 nan 0.000 0.459 146 Q N 0.138 119.633 119.800 -0.508 0.000 2.084 146 Q HA -0.149 4.154 4.340 -0.062 0.000 0.202 146 Q C 2.228 178.012 176.000 -0.360 0.000 0.978 146 Q CA 1.683 57.183 55.803 -0.504 0.000 0.844 146 Q CB -0.132 28.553 28.738 -0.090 0.000 0.898 146 Q HN 0.612 nan 8.270 nan 0.000 0.426 147 Q N -0.590 119.042 119.800 -0.280 0.000 2.123 147 Q HA -0.079 4.223 4.340 -0.062 0.000 0.199 147 Q C 2.055 177.924 176.000 -0.219 0.000 0.966 147 Q CA 1.062 56.755 55.803 -0.183 0.000 0.845 147 Q CB -0.107 28.544 28.738 -0.145 0.000 0.907 147 Q HN 0.485 nan 8.270 nan 0.000 0.439 148 A N 0.347 122.965 122.820 -0.337 0.000 1.865 148 A HA -0.234 4.048 4.320 -0.062 0.000 0.217 148 A C 1.719 179.114 177.584 -0.315 0.000 1.191 148 A CA 1.509 53.355 52.037 -0.318 0.000 0.623 148 A CB -0.988 17.776 19.000 -0.395 0.000 0.826 148 A HN 0.367 nan 8.150 nan 0.000 0.444 149 Y N -0.342 119.602 120.300 -0.593 0.000 2.114 149 Y HA -0.258 4.256 4.550 -0.059 0.000 0.282 149 Y C 2.733 178.279 175.900 -0.590 0.000 1.165 149 Y CA 1.669 59.191 58.100 -0.963 0.000 1.148 149 Y CB -1.101 36.089 38.460 -2.116 0.000 0.972 149 Y HN 0.419 nan 8.280 nan 0.000 0.504 150 Q N 0.547 120.269 119.800 -0.131 0.000 2.014 150 Q HA -0.235 4.067 4.340 -0.062 0.000 0.207 150 Q C 2.303 178.436 176.000 0.221 0.000 0.993 150 Q CA 2.253 58.215 55.803 0.265 0.000 0.850 150 Q CB -0.530 28.333 28.738 0.208 0.000 0.916 150 Q HN 0.585 nan 8.270 nan 0.000 0.417 151 E N -1.063 119.186 120.200 0.082 0.000 2.049 151 E HA -0.266 4.046 4.350 -0.062 0.000 0.198 151 E C 1.754 178.412 176.600 0.096 0.000 1.007 151 E CA 1.480 57.921 56.400 0.067 0.000 0.809 151 E CB -0.355 29.353 29.700 0.013 0.000 0.749 151 E HN 0.433 nan 8.360 nan 0.000 0.450 152 A N 0.194 123.064 122.820 0.085 0.000 1.933 152 A HA -0.180 4.103 4.320 -0.062 0.000 0.218 152 A C 2.029 179.724 177.584 0.185 0.000 1.175 152 A CA 1.359 53.455 52.037 0.099 0.000 0.628 152 A CB -0.871 18.171 19.000 0.069 0.000 0.814 152 A HN 0.514 nan 8.150 nan 0.000 0.444 153 F N 0.872 120.890 119.950 0.114 0.000 2.134 153 F HA -0.136 4.353 4.527 -0.063 0.000 0.299 153 F C 2.138 178.009 175.800 0.118 0.000 1.097 153 F CA 2.130 60.240 58.000 0.183 0.000 1.264 153 F CB -0.277 38.962 39.000 0.398 0.000 1.001 153 F HN 0.370 nan 8.300 nan 0.000 0.479 154 E N 0.197 120.480 120.200 0.138 0.000 2.046 154 E HA -0.144 4.168 4.350 -0.062 0.000 0.190 154 E C 2.330 178.905 176.600 -0.040 0.000 0.982 154 E CA 1.531 57.928 56.400 -0.004 0.000 0.800 154 E CB -0.209 29.536 29.700 0.075 0.000 0.756 154 E HN 0.427 nan 8.360 nan 0.000 0.449 155 I N 1.376 121.948 120.570 0.004 0.000 2.454 155 I HA -0.257 3.876 4.170 -0.062 0.000 0.254 155 I C 2.559 178.650 176.117 -0.044 0.000 1.156 155 I CA 1.099 62.392 61.300 -0.012 0.000 1.433 155 I CB -0.564 37.442 38.000 0.010 0.000 1.082 155 I HN 0.149 nan 8.210 nan 0.000 0.432 156 S N 1.098 116.765 115.700 -0.056 0.000 2.357 156 S HA -0.146 4.287 4.470 -0.062 0.000 0.221 156 S C 2.022 176.547 174.600 -0.126 0.000 1.031 156 S CA 0.643 58.791 58.200 -0.086 0.000 0.982 156 S CB -0.350 62.819 63.200 -0.051 0.000 0.853 156 S HN 0.346 nan 8.310 nan 0.000 0.458 157 K N 1.399 121.676 120.400 -0.203 0.000 2.063 157 K HA -0.122 4.161 4.320 -0.062 0.000 0.208 157 K C 2.377 178.907 176.600 -0.118 0.000 1.048 157 K CA 1.611 57.774 56.287 -0.206 0.000 0.928 157 K CB -0.247 32.065 32.500 -0.314 0.000 0.713 157 K HN 0.552 nan 8.250 nan 0.000 0.442 158 K N 0.974 121.318 120.400 -0.094 0.000 2.025 158 K HA -0.134 4.149 4.320 -0.062 0.000 0.207 158 K C 1.574 178.147 176.600 -0.045 0.000 1.049 158 K CA 1.431 57.684 56.287 -0.057 0.000 0.933 158 K CB 0.261 32.736 32.500 -0.041 0.000 0.714 158 K HN 0.012 nan 8.250 nan 0.000 0.438 159 E N -0.449 119.721 120.200 -0.050 0.000 2.389 159 E HA 0.117 4.429 4.350 -0.062 0.000 0.199 159 E C 0.277 176.852 176.600 -0.042 0.000 0.978 159 E CA 0.341 56.717 56.400 -0.040 0.000 0.912 159 E CB 0.514 30.191 29.700 -0.039 0.000 0.907 159 E HN 0.327 nan 8.360 nan 0.000 0.494 160 M N 1.306 120.870 119.600 -0.060 0.000 2.528 160 M HA 0.214 4.657 4.480 -0.062 0.000 0.321 160 M C 0.009 176.307 176.300 -0.002 0.000 1.153 160 M CA -0.693 54.578 55.300 -0.048 0.000 0.951 160 M CB 2.263 34.769 32.600 -0.156 0.000 1.705 160 M HN -0.286 nan 8.290 nan 0.000 0.451 161 Q N 2.786 122.616 119.800 0.051 0.000 2.432 161 Q HA 0.103 4.405 4.340 -0.062 0.000 0.264 161 Q C -1.588 174.445 176.000 0.056 0.000 1.035 161 Q CA -1.018 54.814 55.803 0.049 0.000 0.908 161 Q CB 0.316 29.091 28.738 0.061 0.000 1.280 161 Q HN 0.400 nan 8.270 nan 0.000 0.455 162 P HA -0.133 nan 4.420 nan 0.000 0.221 162 P C 0.779 178.105 177.300 0.043 0.000 1.145 162 P CA 1.452 64.569 63.100 0.028 0.000 0.795 162 P CB 0.066 31.770 31.700 0.006 0.000 0.775 163 T N -5.437 109.144 114.554 0.045 0.000 3.144 163 T HA 0.034 4.347 4.350 -0.062 0.000 0.249 163 T C 0.567 175.308 174.700 0.068 0.000 1.089 163 T CA -0.317 61.804 62.100 0.035 0.000 0.989 163 T CB -1.181 67.694 68.868 0.011 0.000 0.992 163 T HN 0.188 nan 8.240 nan 0.000 0.540 164 H N 2.488 121.569 119.070 0.018 0.000 2.764 164 H HA 0.198 4.716 4.556 -0.063 0.000 0.341 164 H C -1.631 173.721 175.328 0.039 0.000 1.072 164 H CA -1.672 54.393 56.048 0.028 0.000 1.444 164 H CB 1.250 31.028 29.762 0.028 0.000 1.458 164 H HN -0.097 nan 8.280 nan 0.000 0.572 165 P HA -0.149 nan 4.420 nan 0.000 0.219 165 P C 1.159 178.606 177.300 0.246 0.000 1.150 165 P CA 1.217 64.386 63.100 0.116 0.000 0.814 165 P CB 0.295 32.002 31.700 0.012 0.000 0.787 166 I N -0.916 119.950 120.570 0.493 0.000 2.286 166 I HA -0.152 3.981 4.170 -0.062 0.000 0.245 166 I C 2.731 178.956 176.117 0.180 0.000 1.104 166 I CA 1.121 62.603 61.300 0.302 0.000 1.397 166 I CB -0.454 37.706 38.000 0.266 0.000 1.072 166 I HN -0.107 nan 8.210 nan 0.000 0.417 167 R N 1.261 121.861 120.500 0.166 0.000 2.075 167 R HA -0.105 4.198 4.340 -0.062 0.000 0.232 167 R C 2.396 178.786 176.300 0.151 0.000 1.126 167 R CA 1.142 57.312 56.100 0.116 0.000 0.963 167 R CB -0.066 30.273 30.300 0.065 0.000 0.858 167 R HN 0.309 nan 8.270 nan 0.000 0.435 168 L N -0.547 120.766 121.223 0.150 0.000 2.017 168 L HA -0.114 4.189 4.340 -0.062 0.000 0.208 168 L C 2.503 179.448 176.870 0.125 0.000 1.073 168 L CA 1.499 56.417 54.840 0.130 0.000 0.745 168 L CB -0.820 41.299 42.059 0.100 0.000 0.894 168 L HN 0.432 nan 8.230 nan 0.000 0.432 169 G N 0.391 109.262 108.800 0.119 0.000 2.511 169 G HA2 -0.338 3.584 3.960 -0.062 0.000 0.216 169 G HA3 -0.338 3.584 3.960 -0.062 0.000 0.216 169 G C 1.529 176.479 174.900 0.084 0.000 1.218 169 G CA 1.005 46.161 45.100 0.093 0.000 0.788 169 G HN 0.279 nan 8.290 nan 0.000 0.560 170 L N 1.605 122.883 121.223 0.093 0.000 2.064 170 L HA -0.121 4.181 4.340 -0.062 0.000 0.216 170 L C 3.005 179.942 176.870 0.112 0.000 1.077 170 L CA 2.614 57.502 54.840 0.081 0.000 0.766 170 L CB -0.840 41.302 42.059 0.139 0.000 0.890 170 L HN 0.284 nan 8.230 nan 0.000 0.435 171 A N -0.530 122.408 122.820 0.197 0.000 1.865 171 A HA -0.236 4.046 4.320 -0.062 0.000 0.217 171 A C 2.305 179.975 177.584 0.142 0.000 1.191 171 A CA 2.039 54.204 52.037 0.212 0.000 0.623 171 A CB -1.202 17.943 19.000 0.243 0.000 0.826 171 A HN 0.554 nan 8.150 nan 0.000 0.444 172 L N 0.316 121.611 121.223 0.121 0.000 2.021 172 L HA -0.266 4.036 4.340 -0.062 0.000 0.215 172 L C 1.934 178.870 176.870 0.110 0.000 1.074 172 L CA 2.663 57.567 54.840 0.107 0.000 0.760 172 L CB -0.603 41.501 42.059 0.075 0.000 0.889 172 L HN 0.399 nan 8.230 nan 0.000 0.433 173 N N -1.186 117.538 118.700 0.041 0.000 2.135 173 N HA -0.169 4.534 4.740 -0.062 0.000 0.186 173 N C 1.731 177.188 175.510 -0.088 0.000 1.027 173 N CA 1.268 54.308 53.050 -0.017 0.000 0.849 173 N CB -0.663 37.765 38.487 -0.098 0.000 1.002 173 N HN 0.295 nan 8.380 nan 0.000 0.425 174 F N 1.875 121.532 119.950 -0.489 0.000 2.120 174 F HA -0.178 4.311 4.527 -0.064 0.000 0.300 174 F C 2.629 178.399 175.800 -0.050 0.000 1.095 174 F CA 0.912 58.568 58.000 -0.574 0.000 1.249 174 F CB -1.000 37.693 39.000 -0.512 0.000 0.995 174 F HN -0.004 nan 8.300 nan 0.000 0.480 175 S N -0.247 115.594 115.700 0.235 0.000 2.365 175 S HA -0.184 4.248 4.470 -0.062 0.000 0.221 175 S C 2.307 177.122 174.600 0.358 0.000 1.037 175 S CA 2.019 60.388 58.200 0.280 0.000 1.060 175 S CB -0.853 62.532 63.200 0.309 0.000 0.974 175 S HN 0.148 nan 8.310 nan 0.000 0.427 176 V N 1.676 121.837 119.914 0.412 0.000 2.317 176 V HA -0.207 3.875 4.120 -0.062 0.000 0.251 176 V C 2.034 178.302 176.094 0.290 0.000 1.065 176 V CA 2.452 64.997 62.300 0.409 0.000 1.049 176 V CB -1.055 30.976 31.823 0.346 0.000 0.651 176 V HN 0.643 nan 8.190 nan 0.000 0.450 177 F N -0.022 120.003 119.950 0.125 0.000 2.065 177 F HA -0.284 4.205 4.527 -0.064 0.000 0.298 177 F C 2.269 178.094 175.800 0.041 0.000 1.112 177 F CA 2.054 60.108 58.000 0.089 0.000 1.212 177 F CB -0.471 38.586 39.000 0.095 0.000 0.975 177 F HN 0.153 nan 8.300 nan 0.000 0.476 178 Y N -1.237 119.223 120.300 0.268 0.000 2.165 178 Y HA -0.273 4.239 4.550 -0.064 0.000 0.286 178 Y C 2.339 178.136 175.900 -0.171 0.000 1.155 178 Y CA 2.172 60.283 58.100 0.019 0.000 1.164 178 Y CB -1.180 37.262 38.460 -0.030 0.000 0.978 178 Y HN 0.244 nan 8.280 nan 0.000 0.513 179 Y N 0.747 120.956 120.300 -0.152 0.000 2.084 179 Y HA -0.222 4.298 4.550 -0.050 0.000 0.279 179 Y C 2.308 178.040 175.900 -0.280 0.000 1.119 179 Y CA 2.093 59.943 58.100 -0.416 0.000 1.101 179 Y CB -0.411 37.447 38.460 -1.004 0.000 0.989 179 Y HN 0.105 nan 8.280 nan 0.000 0.484 180 E N -0.907 119.362 120.200 0.115 0.000 2.216 180 E HA -0.106 4.207 4.350 -0.062 0.000 0.192 180 E C 1.764 178.306 176.600 -0.098 0.000 0.988 180 E CA 0.809 57.255 56.400 0.077 0.000 0.834 180 E CB 0.144 29.923 29.700 0.132 0.000 0.772 180 E HN 0.387 nan 8.360 nan 0.000 0.479 181 I N 0.005 120.423 120.570 -0.254 0.000 2.726 181 I HA -0.098 4.034 4.170 -0.062 0.000 0.243 181 I C 1.891 177.782 176.117 -0.376 0.000 1.082 181 I CA 0.565 61.630 61.300 -0.392 0.000 1.447 181 I CB -0.974 36.584 38.000 -0.736 0.000 1.250 181 I HN 0.101 nan 8.210 nan 0.000 0.453 182 L N 0.970 121.915 121.223 -0.463 0.000 2.551 182 L HA 0.012 4.314 4.340 -0.062 0.000 0.228 182 L C 0.210 176.973 176.870 -0.177 0.000 1.153 182 L CA 0.447 55.134 54.840 -0.255 0.000 0.851 182 L CB -1.908 40.060 42.059 -0.151 0.000 0.959 182 L HN 0.430 nan 8.230 nan 0.000 0.451 183 N N -0.506 118.053 118.700 -0.235 0.000 2.671 183 N HA -0.243 4.460 4.740 -0.062 0.000 0.261 183 N C -0.258 175.082 175.510 -0.285 0.000 1.053 183 N CA 0.836 53.716 53.050 -0.283 0.000 0.732 183 N CB -0.729 37.636 38.487 -0.204 0.000 0.887 183 N HN 0.133 nan 8.380 nan 0.000 0.546 184 S N 0.527 116.029 115.700 -0.330 0.000 2.386 184 S HA 0.402 4.835 4.470 -0.062 0.000 0.152 184 S C -1.871 172.527 174.600 -0.337 0.000 1.511 184 S CA -1.069 56.986 58.200 -0.241 0.000 1.246 184 S CB 0.812 63.975 63.200 -0.061 0.000 1.338 184 S HN 0.166 nan 8.310 nan 0.000 0.409 185 P HA -0.146 nan 4.420 nan 0.000 0.215 185 P C 1.558 178.754 177.300 -0.173 0.000 1.157 185 P CA 0.768 63.594 63.100 -0.457 0.000 0.868 185 P CB 0.174 31.633 31.700 -0.402 0.000 0.788 186 E N 0.502 120.617 120.200 -0.141 0.000 2.150 186 E HA -0.220 4.092 4.350 -0.062 0.000 0.193 186 E C 1.846 178.378 176.600 -0.114 0.000 0.985 186 E CA 1.331 57.680 56.400 -0.085 0.000 0.814 186 E CB -0.241 29.415 29.700 -0.074 0.000 0.752 186 E HN 0.126 nan 8.360 nan 0.000 0.466 187 K N 0.102 120.387 120.400 -0.191 0.000 2.025 187 K HA -0.078 4.204 4.320 -0.062 0.000 0.207 187 K C 2.204 178.642 176.600 -0.269 0.000 1.049 187 K CA 1.220 57.321 56.287 -0.310 0.000 0.933 187 K CB -0.178 32.020 32.500 -0.503 0.000 0.714 187 K HN 0.155 nan 8.250 nan 0.000 0.438 188 A N 0.882 123.596 122.820 -0.176 0.000 1.851 188 A HA -0.241 4.042 4.320 -0.062 0.000 0.216 188 A C 2.444 180.095 177.584 0.111 0.000 1.195 188 A CA 1.901 53.915 52.037 -0.039 0.000 0.622 188 A CB -1.246 17.675 19.000 -0.130 0.000 0.831 188 A HN 0.523 nan 8.150 nan 0.000 0.444 189 C N -0.354 119.035 119.300 0.147 0.000 2.376 189 C HA -0.170 4.253 4.460 -0.062 0.000 0.275 189 C C 3.495 178.538 174.990 0.087 0.000 1.200 189 C CA 1.820 60.953 59.018 0.192 0.000 1.756 189 C CB -1.384 26.445 27.740 0.149 0.000 2.050 189 C HN 0.825 nan 8.230 nan 0.000 0.460 190 S N 0.945 116.650 115.700 0.008 0.000 2.359 190 S HA -0.237 4.196 4.470 -0.062 0.000 0.222 190 S C 1.848 176.448 174.600 -0.000 0.000 1.038 190 S CA 1.980 60.172 58.200 -0.014 0.000 1.051 190 S CB -0.830 62.331 63.200 -0.065 0.000 0.944 190 S HN 0.437 nan 8.310 nan 0.000 0.433 191 L N 2.300 123.490 121.223 -0.056 0.000 2.043 191 L HA 0.052 4.355 4.340 -0.062 0.000 0.212 191 L C 2.663 179.575 176.870 0.070 0.000 1.075 191 L CA 2.079 56.893 54.840 -0.045 0.000 0.752 191 L CB -1.566 40.362 42.059 -0.218 0.000 0.891 191 L HN 0.472 nan 8.230 nan 0.000 0.432 192 A N -0.848 122.036 122.820 0.107 0.000 1.929 192 A HA -0.200 4.083 4.320 -0.062 0.000 0.216 192 A C 2.430 180.104 177.584 0.149 0.000 1.176 192 A CA 1.530 53.655 52.037 0.148 0.000 0.628 192 A CB -0.535 18.570 19.000 0.175 0.000 0.816 192 A HN 0.504 nan 8.150 nan 0.000 0.444 193 K N -0.586 119.881 120.400 0.113 0.000 2.211 193 K HA -0.097 4.186 4.320 -0.062 0.000 0.203 193 K C 1.810 178.505 176.600 0.159 0.000 1.050 193 K CA 1.738 58.092 56.287 0.111 0.000 0.945 193 K CB -0.201 32.335 32.500 0.061 0.000 0.732 193 K HN 0.453 nan 8.250 nan 0.000 0.451 194 T N 0.518 115.152 114.554 0.133 0.000 2.698 194 T HA -0.056 4.257 4.350 -0.062 0.000 0.260 194 T C 1.910 176.701 174.700 0.152 0.000 1.044 194 T CA 1.207 63.384 62.100 0.129 0.000 1.149 194 T CB -0.465 68.471 68.868 0.114 0.000 0.864 194 T HN 0.367 nan 8.240 nan 0.000 0.419 195 A N 1.111 124.036 122.820 0.175 0.000 1.927 195 A HA -0.163 4.119 4.320 -0.062 0.000 0.220 195 A C 2.044 179.724 177.584 0.161 0.000 1.185 195 A CA 1.894 54.033 52.037 0.170 0.000 0.639 195 A CB -1.103 18.015 19.000 0.196 0.000 0.820 195 A HN 0.490 nan 8.150 nan 0.000 0.451 196 F N 0.789 120.771 119.950 0.054 0.000 2.060 196 F HA -0.132 4.368 4.527 -0.045 0.000 0.295 196 F C 1.892 177.712 175.800 0.033 0.000 1.120 196 F CA 2.111 60.133 58.000 0.037 0.000 1.205 196 F CB -0.225 38.791 39.000 0.026 0.000 0.986 196 F HN 0.212 nan 8.300 nan 0.000 0.470 197 D N 0.287 120.863 120.400 0.294 0.000 2.182 197 D HA -0.170 4.433 4.640 -0.062 0.000 0.201 197 D C 2.085 178.401 176.300 0.028 0.000 0.986 197 D CA 1.440 55.543 54.000 0.172 0.000 0.847 197 D CB -0.314 40.593 40.800 0.178 0.000 0.942 197 D HN 0.517 nan 8.370 nan 0.000 0.467 198 E N -0.190 120.025 120.200 0.026 0.000 2.216 198 E HA 0.031 4.344 4.350 -0.062 0.000 0.192 198 E C 1.938 178.513 176.600 -0.041 0.000 0.988 198 E CA 0.566 56.967 56.400 0.002 0.000 0.834 198 E CB 0.162 29.875 29.700 0.021 0.000 0.772 198 E HN 0.180 nan 8.360 nan 0.000 0.479 199 A N 0.905 123.671 122.820 -0.088 0.000 1.935 199 A HA -0.070 4.213 4.320 -0.062 0.000 0.214 199 A C 2.068 179.539 177.584 -0.188 0.000 1.178 199 A CA 0.431 52.393 52.037 -0.124 0.000 0.640 199 A CB -0.269 18.649 19.000 -0.137 0.000 0.825 199 A HN 0.160 nan 8.150 nan 0.000 0.447 200 I N 0.057 120.442 120.570 -0.309 0.000 2.335 200 I HA -0.223 3.910 4.170 -0.062 0.000 0.251 200 I C 2.462 178.510 176.117 -0.116 0.000 1.129 200 I CA 1.335 62.471 61.300 -0.273 0.000 1.402 200 I CB -0.005 37.802 38.000 -0.323 0.000 1.069 200 I HN 0.293 nan 8.210 nan 0.000 0.424 201 A N -1.195 121.579 122.820 -0.077 0.000 2.167 201 A HA -0.002 4.281 4.320 -0.062 0.000 0.214 201 A C 1.609 179.174 177.584 -0.032 0.000 1.151 201 A CA 0.840 52.856 52.037 -0.035 0.000 0.735 201 A CB -0.296 18.695 19.000 -0.015 0.000 0.802 201 A HN 0.497 nan 8.150 nan 0.000 0.467 202 E N -0.447 119.727 120.200 -0.043 0.000 3.575 202 E HA 0.276 4.589 4.350 -0.062 0.000 0.201 202 E C 0.419 177.000 176.600 -0.030 0.000 0.999 202 E CA -0.165 56.217 56.400 -0.030 0.000 1.315 202 E CB 0.303 29.990 29.700 -0.022 0.000 1.146 202 E HN 0.486 nan 8.360 nan 0.000 0.453 203 L N 1.123 122.325 121.223 -0.035 0.000 2.127 203 L HA -0.198 4.104 4.340 -0.062 0.000 0.211 203 L C 1.877 178.737 176.870 -0.017 0.000 1.089 203 L CA 1.380 56.203 54.840 -0.028 0.000 0.757 203 L CB -0.234 41.809 42.059 -0.028 0.000 0.899 203 L HN 0.269 nan 8.230 nan 0.000 0.434 204 D N -1.463 118.926 120.400 -0.019 0.000 2.371 204 D HA -0.118 4.485 4.640 -0.062 0.000 0.234 204 D C 1.341 177.630 176.300 -0.018 0.000 1.049 204 D CA 0.983 54.971 54.000 -0.021 0.000 0.907 204 D CB -0.505 40.283 40.800 -0.021 0.000 0.891 204 D HN 0.312 nan 8.370 nan 0.000 0.531 205 T N -2.130 112.417 114.554 -0.012 0.000 3.206 205 T HA 0.249 4.562 4.350 -0.062 0.000 0.253 205 T C 0.727 175.425 174.700 -0.002 0.000 1.042 205 T CA -0.585 61.512 62.100 -0.005 0.000 0.931 205 T CB -0.481 68.388 68.868 0.002 0.000 1.029 205 T HN 0.049 nan 8.240 nan 0.000 0.564 206 L N 3.643 124.864 121.223 -0.003 0.000 2.334 206 L HA 0.338 4.641 4.340 -0.062 0.000 0.286 206 L C 0.861 177.730 176.870 -0.002 0.000 1.108 206 L CA -0.683 54.166 54.840 0.014 0.000 0.875 206 L CB 0.346 42.440 42.059 0.058 0.000 1.246 206 L HN 0.365 nan 8.230 nan 0.000 0.439 207 S N 0.804 116.501 115.700 -0.005 0.000 2.563 207 S HA -0.032 4.401 4.470 -0.062 0.000 0.284 207 S C 1.068 175.674 174.600 0.010 0.000 1.331 207 S CA -0.441 57.752 58.200 -0.012 0.000 1.047 207 S CB 1.274 64.463 63.200 -0.018 0.000 0.859 207 S HN 0.648 nan 8.310 nan 0.000 0.514 208 E N 1.368 121.562 120.200 -0.010 0.000 2.058 208 E HA -0.174 4.138 4.350 -0.062 0.000 0.194 208 E C 1.961 178.626 176.600 0.107 0.000 0.997 208 E CA 1.729 58.129 56.400 -0.001 0.000 0.801 208 E CB -0.174 29.506 29.700 -0.032 0.000 0.746 208 E HN 0.897 nan 8.360 nan 0.000 0.450 209 E N -0.164 120.071 120.200 0.058 0.000 2.505 209 E HA -0.048 4.265 4.350 -0.062 0.000 0.197 209 E C 0.396 177.022 176.600 0.044 0.000 1.111 209 E CA 0.980 57.413 56.400 0.055 0.000 0.887 209 E CB 0.133 29.845 29.700 0.020 0.000 0.913 209 E HN 0.232 nan 8.360 nan 0.000 0.517 210 S N -1.108 114.634 115.700 0.069 0.000 2.760 210 S HA -0.001 4.432 4.470 -0.062 0.000 0.263 210 S C 1.217 175.841 174.600 0.039 0.000 1.007 210 S CA -0.151 58.058 58.200 0.015 0.000 1.358 210 S CB -1.408 61.754 63.200 -0.065 0.000 1.228 210 S HN 0.379 nan 8.310 nan 0.000 0.684 211 Y N 2.468 122.743 120.300 -0.042 0.000 2.384 211 Y HA 0.139 4.653 4.550 -0.060 0.000 0.289 211 Y C 1.756 177.642 175.900 -0.024 0.000 1.152 211 Y CA 1.208 59.288 58.100 -0.035 0.000 1.258 211 Y CB -0.331 38.111 38.460 -0.030 0.000 0.979 211 Y HN 0.104 nan 8.280 nan 0.000 0.549 212 K N 1.175 121.232 120.400 -0.572 0.000 1.984 212 K HA -0.128 4.154 4.320 -0.062 0.000 0.209 212 K C 1.813 178.283 176.600 -0.218 0.000 1.046 212 K CA 1.942 57.935 56.287 -0.490 0.000 0.934 212 K CB -0.293 31.991 32.500 -0.360 0.000 0.717 212 K HN 0.467 nan 8.250 nan 0.000 0.438 213 D N 0.002 120.325 120.400 -0.128 0.000 2.087 213 D HA -0.145 4.457 4.640 -0.062 0.000 0.192 213 D C 1.972 178.249 176.300 -0.038 0.000 0.993 213 D CA 1.483 55.447 54.000 -0.059 0.000 0.828 213 D CB -0.216 40.566 40.800 -0.029 0.000 0.968 213 D HN 0.068 nan 8.370 nan 0.000 0.448 214 S N 0.499 116.178 115.700 -0.034 0.000 2.372 214 S HA -0.185 4.248 4.470 -0.062 0.000 0.227 214 S C 2.186 176.773 174.600 -0.021 0.000 1.044 214 S CA 1.562 59.754 58.200 -0.013 0.000 1.050 214 S CB -0.626 62.568 63.200 -0.010 0.000 0.901 214 S HN 0.285 nan 8.310 nan 0.000 0.447 215 T N 2.824 117.349 114.554 -0.047 0.000 2.622 215 T HA -0.065 4.248 4.350 -0.062 0.000 0.266 215 T C 1.767 176.452 174.700 -0.026 0.000 1.047 215 T CA 1.085 63.156 62.100 -0.048 0.000 1.159 215 T CB -0.487 68.327 68.868 -0.089 0.000 0.863 215 T HN 0.084 nan 8.240 nan 0.000 0.422 216 L N 0.997 122.194 121.223 -0.043 0.000 1.978 216 L HA -0.113 4.189 4.340 -0.062 0.000 0.218 216 L C 2.339 179.214 176.870 0.010 0.000 1.075 216 L CA 1.894 56.722 54.840 -0.021 0.000 0.767 216 L CB -1.257 40.785 42.059 -0.029 0.000 0.890 216 L HN 0.371 nan 8.230 nan 0.000 0.434 217 I N -1.438 119.143 120.570 0.018 0.000 2.361 217 I HA -0.342 3.791 4.170 -0.062 0.000 0.251 217 I C 2.587 178.749 176.117 0.074 0.000 1.133 217 I CA 0.929 62.254 61.300 0.041 0.000 1.413 217 I CB -0.186 37.844 38.000 0.050 0.000 1.073 217 I HN 0.268 nan 8.210 nan 0.000 0.424 218 M N -0.153 119.491 119.600 0.074 0.000 2.080 218 M HA -0.286 4.157 4.480 -0.062 0.000 0.260 218 M C 2.398 178.857 176.300 0.265 0.000 1.068 218 M CA 1.987 57.378 55.300 0.151 0.000 1.109 218 M CB -0.272 32.329 32.600 0.001 0.000 1.342 218 M HN 0.219 nan 8.290 nan 0.000 0.405 219 Q N -0.120 119.768 119.800 0.148 0.000 2.084 219 Q HA -0.162 4.141 4.340 -0.062 0.000 0.202 219 Q C 2.060 178.080 176.000 0.034 0.000 0.978 219 Q CA 1.285 57.150 55.803 0.104 0.000 0.844 219 Q CB -0.231 28.535 28.738 0.047 0.000 0.898 219 Q HN 0.542 nan 8.270 nan 0.000 0.426 220 L N 0.249 121.483 121.223 0.018 0.000 2.017 220 L HA -0.232 4.071 4.340 -0.062 0.000 0.208 220 L C 2.358 179.188 176.870 -0.067 0.000 1.073 220 L CA 1.045 55.865 54.840 -0.033 0.000 0.745 220 L CB -0.558 41.491 42.059 -0.016 0.000 0.894 220 L HN 0.278 nan 8.230 nan 0.000 0.432 221 L N -0.419 120.809 121.223 0.009 0.000 1.989 221 L HA -0.260 4.043 4.340 -0.062 0.000 0.211 221 L C 2.835 179.632 176.870 -0.122 0.000 1.071 221 L CA 1.512 56.351 54.840 -0.001 0.000 0.749 221 L CB -0.518 41.636 42.059 0.158 0.000 0.890 221 L HN 0.220 nan 8.230 nan 0.000 0.431 222 R N -0.199 120.208 120.500 -0.155 0.000 2.152 222 R HA -0.164 4.138 4.340 -0.062 0.000 0.232 222 R C 1.771 177.908 176.300 -0.271 0.000 1.117 222 R CA 1.354 57.229 56.100 -0.375 0.000 0.981 222 R CB -0.095 29.853 30.300 -0.587 0.000 0.870 222 R HN 0.357 nan 8.270 nan 0.000 0.451 223 D N 0.377 120.647 120.400 -0.216 0.000 2.078 223 D HA -0.148 4.455 4.640 -0.062 0.000 0.193 223 D C 1.474 177.555 176.300 -0.364 0.000 0.990 223 D CA 1.213 55.072 54.000 -0.234 0.000 0.827 223 D CB -0.516 40.170 40.800 -0.191 0.000 0.975 223 D HN 0.172 nan 8.370 nan 0.000 0.451 224 N N 0.627 119.023 118.700 -0.507 0.000 2.060 224 N HA -0.154 4.549 4.740 -0.062 0.000 0.195 224 N C 1.853 176.902 175.510 -0.768 0.000 1.028 224 N CA 0.490 52.949 53.050 -0.985 0.000 0.861 224 N CB -0.556 37.183 38.487 -1.248 0.000 1.029 224 N HN 0.139 nan 8.380 nan 0.000 0.428 225 L N 1.056 122.053 121.223 -0.376 0.000 1.990 225 L HA -0.191 4.112 4.340 -0.062 0.000 0.213 225 L C 2.127 178.915 176.870 -0.136 0.000 1.072 225 L CA 1.933 56.682 54.840 -0.151 0.000 0.755 225 L CB -1.893 40.072 42.059 -0.158 0.000 0.889 225 L HN 0.307 nan 8.230 nan 0.000 0.432 226 T N -0.058 114.383 114.554 -0.189 0.000 2.720 226 T HA -0.243 4.070 4.350 -0.062 0.000 0.268 226 T C 1.921 176.552 174.700 -0.114 0.000 1.037 226 T CA 1.548 63.568 62.100 -0.134 0.000 1.144 226 T CB -0.511 68.275 68.868 -0.136 0.000 0.864 226 T HN 0.206 nan 8.240 nan 0.000 0.444 227 L N -0.641 120.457 121.223 -0.207 0.000 2.072 227 L HA 0.088 4.391 4.340 -0.062 0.000 0.205 227 L C 2.063 178.933 176.870 0.001 0.000 1.079 227 L CA 1.365 56.104 54.840 -0.168 0.000 0.752 227 L CB -0.451 41.423 42.059 -0.308 0.000 0.906 227 L HN 0.253 nan 8.230 nan 0.000 0.436 228 W N -0.111 121.140 121.300 -0.082 0.000 2.584 228 W HA 0.014 4.658 4.660 -0.026 0.000 0.264 228 W C 2.637 179.177 176.519 0.036 0.000 1.264 228 W CA 1.373 58.700 57.345 -0.031 0.000 1.306 228 W CB -1.504 27.936 29.460 -0.033 0.000 1.110 228 W HN 0.424 nan 8.180 nan 0.000 0.606 229 T N -2.742 111.931 114.554 0.199 0.000 2.937 229 T HA 0.160 4.473 4.350 -0.062 0.000 0.260 229 T C 1.676 176.424 174.700 0.080 0.000 1.051 229 T CA 0.823 62.993 62.100 0.117 0.000 1.141 229 T CB -0.824 68.082 68.868 0.064 0.000 0.879 229 T HN 0.005 nan 8.240 nan 0.000 0.459 230 S N 0.000 115.735 115.700 0.058 0.000 2.498 230 S HA 0.000 4.433 4.470 -0.062 0.000 0.327 230 S CA 0.000 58.222 58.200 0.036 0.000 1.107 230 S CB 0.000 63.212 63.200 0.020 0.000 0.593 230 S HN 0.000 nan 8.310 nan 0.000 0.517