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 3nwy_1_D DATA FIRST_RESID 28 DATA SEQUENCE SGYSRVLLKL GGEMFGGGQV GLDPDVVAQV ARQIADVVRG GVQIAVVIGG DATA SEQUENCE GNFXXXXQLQ QLGMERTRSD YMGMLGTVMN SLALQDFLEK EGIVTRVQTA DATA SEQUENCE ITMGQVAEPY LPLRAVRHLE KGRVVIFGAG MGLPYFSTDT TAAQRALEIG DATA SEQUENCE ADVVLMAKAV DGVFAEDPRV NPEAELLTAV SHREVLDRGL RVADATAFSL DATA SEQUENCE CMDNGMPILV FNLLTDGNIA RAVRGEKIGT LVTT 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.423 174.600 -0.295 0.000 1.055 28 S CA 0.000 58.101 58.200 -0.165 0.000 1.107 28 S CB 0.000 63.113 63.200 -0.146 0.000 0.593 29 G N 1.707 110.349 108.800 -0.265 0.000 2.508 29 G HA2 0.579 4.539 3.960 -0.000 0.000 0.278 29 G HA3 0.579 4.539 3.960 -0.000 0.000 0.278 29 G C -1.026 173.587 174.900 -0.478 0.000 1.389 29 G CA -0.438 44.447 45.100 -0.358 0.000 1.050 29 G HN 0.566 nan 8.290 nan 0.000 0.522 30 Y N -1.509 118.779 120.300 -0.020 0.000 2.468 30 Y HA 0.408 4.958 4.550 -0.000 0.000 0.342 30 Y C 1.357 177.253 175.900 -0.006 0.000 1.021 30 Y CA -0.645 57.448 58.100 -0.013 0.000 1.079 30 Y CB 2.685 41.133 38.460 -0.020 0.000 1.226 30 Y HN 0.410 nan 8.280 nan 0.000 0.460 31 S N 1.016 116.815 115.700 0.165 0.000 2.398 31 S HA 0.085 4.555 4.470 -0.000 0.000 0.220 31 S C 0.145 174.799 174.600 0.090 0.000 1.046 31 S CA 0.189 58.446 58.200 0.094 0.000 0.953 31 S CB 0.152 63.392 63.200 0.066 0.000 0.856 31 S HN 0.676 nan 8.310 nan 0.000 0.506 32 R N 0.851 121.406 120.500 0.092 0.000 2.686 32 R HA 0.712 5.052 4.340 -0.000 0.000 0.283 32 R C -1.207 175.123 176.300 0.051 0.000 0.978 32 R CA -0.827 55.316 56.100 0.072 0.000 0.897 32 R CB 1.642 31.982 30.300 0.067 0.000 1.192 32 R HN 0.118 nan 8.270 nan 0.000 0.457 33 V N 0.342 120.278 119.914 0.036 0.000 2.962 33 V HA 0.662 4.782 4.120 -0.000 0.000 0.313 33 V C -1.067 175.050 176.094 0.038 0.000 1.099 33 V CA -1.165 61.130 62.300 -0.008 0.000 0.971 33 V CB 1.924 33.721 31.823 -0.042 0.000 1.028 33 V HN 0.826 nan 8.190 nan 0.000 0.430 34 L N 3.829 125.071 121.223 0.032 0.000 2.319 34 L HA 0.705 5.045 4.340 -0.000 0.000 0.281 34 L C -0.948 175.968 176.870 0.077 0.000 1.005 34 L CA -0.765 54.125 54.840 0.082 0.000 0.828 34 L CB 1.423 43.535 42.059 0.089 0.000 1.227 34 L HN 0.853 nan 8.230 nan 0.000 0.415 35 L N 5.735 127.023 121.223 0.108 0.000 2.264 35 L HA 0.438 4.778 4.340 -0.000 0.000 0.289 35 L C -0.417 176.529 176.870 0.127 0.000 1.044 35 L CA 0.084 55.001 54.840 0.128 0.000 0.807 35 L CB 0.869 43.013 42.059 0.141 0.000 1.192 35 L HN 0.532 nan 8.230 nan 0.000 0.425 36 K N 5.790 126.260 120.400 0.116 0.000 2.172 36 K HA 0.519 4.839 4.320 -0.000 0.000 0.276 36 K C -1.528 175.127 176.600 0.092 0.000 1.013 36 K CA -0.538 55.809 56.287 0.099 0.000 0.913 36 K CB 0.712 33.260 32.500 0.079 0.000 1.055 36 K HN 0.698 nan 8.250 nan 0.000 0.461 37 L N 2.725 124.012 121.223 0.107 0.000 2.381 37 L HA 0.374 4.714 4.340 -0.000 0.000 0.274 37 L C 0.563 177.506 176.870 0.122 0.000 0.988 37 L CA -1.105 53.810 54.840 0.125 0.000 0.824 37 L CB 1.982 44.179 42.059 0.229 0.000 1.263 37 L HN 0.724 nan 8.230 nan 0.000 0.410 38 G N 1.027 109.882 108.800 0.091 0.000 2.483 38 G HA2 0.333 4.293 3.960 -0.000 0.000 0.248 38 G HA3 0.333 4.293 3.960 -0.000 0.000 0.248 38 G C 0.923 175.893 174.900 0.117 0.000 1.248 38 G CA 0.223 45.367 45.100 0.073 0.000 0.838 38 G HN 0.827 nan 8.290 nan 0.000 0.566 39 G N 1.048 109.883 108.800 0.059 0.000 2.433 39 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 39 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 39 G C 1.430 176.371 174.900 0.069 0.000 1.186 39 G CA 1.348 46.465 45.100 0.028 0.000 0.779 39 G HN 0.643 nan 8.290 nan 0.000 0.543 40 E N 0.094 120.312 120.200 0.030 0.000 2.113 40 E HA -0.327 4.023 4.350 -0.000 0.000 0.210 40 E C 2.171 178.788 176.600 0.029 0.000 1.040 40 E CA 1.560 57.966 56.400 0.009 0.000 0.847 40 E CB -0.556 29.145 29.700 0.001 0.000 0.755 40 E HN 0.428 nan 8.360 nan 0.000 0.459 41 M N -0.436 119.197 119.600 0.056 0.000 2.758 41 M HA -0.290 4.190 4.480 -0.000 0.000 0.262 41 M C 1.779 178.082 176.300 0.006 0.000 1.052 41 M CA 1.987 57.303 55.300 0.026 0.000 1.059 41 M CB -0.429 32.211 32.600 0.067 0.000 1.265 41 M HN 0.165 nan 8.290 nan 0.000 0.486 42 F N -0.452 119.442 119.950 -0.094 0.000 2.307 42 F HA -0.073 4.453 4.527 -0.000 0.000 0.301 42 F C 2.273 177.991 175.800 -0.137 0.000 1.076 42 F CA 1.426 59.362 58.000 -0.107 0.000 1.383 42 F CB -1.310 37.629 39.000 -0.102 0.000 1.055 42 F HN 0.337 nan 8.300 nan 0.000 0.526 43 G N -0.832 107.978 108.800 0.017 0.000 2.404 43 G HA2 0.122 4.082 3.960 -0.000 0.000 0.214 43 G HA3 0.122 4.082 3.960 -0.000 0.000 0.214 43 G C 1.395 176.264 174.900 -0.051 0.000 1.189 43 G CA 0.509 45.574 45.100 -0.059 0.000 0.789 43 G HN 0.624 nan 8.290 nan 0.000 0.533 44 G N -0.537 108.232 108.800 -0.051 0.000 2.333 44 G HA2 0.182 4.142 3.960 -0.000 0.000 0.296 44 G HA3 0.182 4.142 3.960 -0.000 0.000 0.296 44 G C 0.565 175.438 174.900 -0.046 0.000 1.059 44 G CA 0.443 45.508 45.100 -0.058 0.000 1.050 44 G HN 1.329 nan 8.290 nan 0.000 0.508 45 G N -0.203 108.574 108.800 -0.037 0.000 4.912 45 G HA2 0.596 4.556 3.960 -0.000 0.000 0.307 45 G HA3 0.596 4.556 3.960 -0.000 0.000 0.307 45 G C 0.390 175.271 174.900 -0.032 0.000 1.381 45 G CA 0.426 45.505 45.100 -0.036 0.000 1.057 45 G HN 0.908 nan 8.290 nan 0.000 0.593 46 Q N -0.811 118.968 119.800 -0.035 0.000 2.633 46 Q HA 0.654 4.994 4.340 -0.000 0.000 0.208 46 Q C -0.792 175.179 176.000 -0.047 0.000 1.010 46 Q CA -0.823 54.962 55.803 -0.030 0.000 0.982 46 Q CB 1.114 29.841 28.738 -0.019 0.000 1.334 46 Q HN -0.067 nan 8.270 nan 0.000 0.508 47 V N 0.321 120.212 119.914 -0.037 0.000 2.686 47 V HA 0.473 4.593 4.120 -0.000 0.000 0.295 47 V C 0.859 176.901 176.094 -0.086 0.000 1.057 47 V CA 1.223 63.488 62.300 -0.058 0.000 1.012 47 V CB 0.222 32.043 31.823 -0.002 0.000 1.006 47 V HN 1.081 nan 8.190 nan 0.000 0.477 48 G N 3.973 112.628 108.800 -0.241 0.000 2.496 48 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.243 48 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.243 48 G C -0.741 174.007 174.900 -0.252 0.000 1.176 48 G CA -0.104 44.824 45.100 -0.286 0.000 0.940 48 G HN 0.744 nan 8.290 nan 0.000 0.573 49 L N 1.011 122.223 121.223 -0.018 0.000 2.325 49 L HA 0.523 4.863 4.340 -0.000 0.000 0.281 49 L C -0.906 176.001 176.870 0.062 0.000 1.004 49 L CA -0.674 54.210 54.840 0.074 0.000 0.823 49 L CB 1.914 44.094 42.059 0.202 0.000 1.236 49 L HN 0.606 nan 8.230 nan 0.000 0.415 50 D N 5.494 125.906 120.400 0.021 0.000 2.396 50 D HA 0.230 4.869 4.640 -0.000 0.000 0.225 50 D C -1.575 174.688 176.300 -0.061 0.000 1.121 50 D CA -2.039 51.950 54.000 -0.019 0.000 0.853 50 D CB 1.493 42.258 40.800 -0.059 0.000 1.043 50 D HN 0.191 nan 8.370 nan 0.000 0.500 51 P HA -0.039 nan 4.420 nan 0.000 0.239 51 P C 0.324 177.449 177.300 -0.292 0.000 1.184 51 P CA 0.411 63.464 63.100 -0.080 0.000 0.760 51 P CB 0.663 32.501 31.700 0.230 0.000 0.884 52 D N -0.191 120.094 120.400 -0.192 0.000 2.144 52 D HA -0.066 4.574 4.640 -0.000 0.000 0.207 52 D C 2.146 178.287 176.300 -0.265 0.000 0.970 52 D CA 0.904 54.786 54.000 -0.195 0.000 0.853 52 D CB -0.581 40.150 40.800 -0.116 0.000 1.007 52 D HN -0.034 nan 8.370 nan 0.000 0.469 53 V N 1.104 120.863 119.914 -0.258 0.000 2.392 53 V HA -0.196 3.924 4.120 -0.000 0.000 0.249 53 V C 2.628 178.457 176.094 -0.441 0.000 1.059 53 V CA 1.101 63.221 62.300 -0.301 0.000 1.051 53 V CB -0.507 31.150 31.823 -0.276 0.000 0.658 53 V HN 0.039 nan 8.190 nan 0.000 0.455 54 V N 0.250 119.828 119.914 -0.561 0.000 2.379 54 V HA -0.141 3.979 4.120 -0.000 0.000 0.245 54 V C 2.730 178.404 176.094 -0.699 0.000 1.044 54 V CA 1.660 63.546 62.300 -0.690 0.000 1.036 54 V CB -1.131 30.345 31.823 -0.580 0.000 0.664 54 V HN 0.527 nan 8.190 nan 0.000 0.453 55 A N -0.764 121.510 122.820 -0.910 0.000 1.940 55 A HA -0.315 4.005 4.320 -0.000 0.000 0.219 55 A C 2.265 179.683 177.584 -0.277 0.000 1.176 55 A CA 2.175 53.860 52.037 -0.586 0.000 0.631 55 A CB -0.540 18.197 19.000 -0.437 0.000 0.814 55 A HN 0.564 nan 8.150 nan 0.000 0.446 56 Q N -0.373 119.265 119.800 -0.269 0.000 2.079 56 Q HA -0.107 4.233 4.340 -0.000 0.000 0.200 56 Q C 2.086 177.996 176.000 -0.151 0.000 0.974 56 Q CA 1.812 57.511 55.803 -0.174 0.000 0.840 56 Q CB -0.127 28.510 28.738 -0.169 0.000 0.898 56 Q HN 0.471 nan 8.270 nan 0.000 0.430 57 V N 0.848 120.637 119.914 -0.208 0.000 2.379 57 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 57 V C 2.410 178.454 176.094 -0.083 0.000 1.044 57 V CA 1.611 63.814 62.300 -0.161 0.000 1.036 57 V CB -0.991 30.676 31.823 -0.260 0.000 0.664 57 V HN 0.429 nan 8.190 nan 0.000 0.453 58 A N 0.382 123.149 122.820 -0.088 0.000 1.917 58 A HA -0.297 4.023 4.320 -0.000 0.000 0.219 58 A C 2.437 180.028 177.584 0.012 0.000 1.182 58 A CA 2.316 54.355 52.037 0.003 0.000 0.633 58 A CB -0.616 18.421 19.000 0.062 0.000 0.819 58 A HN 0.501 nan 8.150 nan 0.000 0.448 59 R N -1.021 119.472 120.500 -0.012 0.000 2.075 59 R HA -0.151 4.189 4.340 -0.000 0.000 0.232 59 R C 2.193 178.498 176.300 0.008 0.000 1.126 59 R CA 1.525 57.626 56.100 0.001 0.000 0.963 59 R CB -0.362 29.930 30.300 -0.013 0.000 0.858 59 R HN 0.525 nan 8.270 nan 0.000 0.435 60 Q N 0.767 120.567 119.800 0.001 0.000 2.077 60 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 60 Q C 2.280 178.304 176.000 0.040 0.000 0.989 60 Q CA 1.785 57.602 55.803 0.023 0.000 0.853 60 Q CB -0.315 28.439 28.738 0.026 0.000 0.907 60 Q HN 0.483 nan 8.270 nan 0.000 0.418 61 I N 0.481 121.075 120.570 0.040 0.000 2.226 61 I HA -0.269 3.901 4.170 -0.000 0.000 0.245 61 I C 2.342 178.484 176.117 0.041 0.000 1.100 61 I CA 1.031 62.360 61.300 0.050 0.000 1.374 61 I CB -0.410 37.623 38.000 0.054 0.000 1.057 61 I HN 0.083 nan 8.210 nan 0.000 0.413 62 A N 0.335 123.176 122.820 0.035 0.000 1.933 62 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 62 A C 1.883 179.483 177.584 0.028 0.000 1.175 62 A CA 1.935 53.991 52.037 0.032 0.000 0.628 62 A CB -0.569 18.450 19.000 0.031 0.000 0.814 62 A HN 0.321 nan 8.150 nan 0.000 0.444 63 D N -0.346 120.069 120.400 0.026 0.000 2.190 63 D HA -0.120 4.520 4.640 -0.000 0.000 0.200 63 D C 1.920 178.235 176.300 0.026 0.000 0.992 63 D CA 1.428 55.443 54.000 0.024 0.000 0.854 63 D CB -0.185 40.630 40.800 0.025 0.000 0.936 63 D HN 0.261 nan 8.370 nan 0.000 0.462 64 V N -0.120 119.814 119.914 0.032 0.000 2.446 64 V HA -0.131 3.989 4.120 -0.000 0.000 0.244 64 V C 2.508 178.621 176.094 0.032 0.000 1.039 64 V CA 0.735 63.055 62.300 0.034 0.000 1.045 64 V CB -0.197 31.651 31.823 0.041 0.000 0.681 64 V HN 0.056 nan 8.190 nan 0.000 0.459 65 V N 0.007 119.940 119.914 0.032 0.000 2.307 65 V HA -0.222 3.898 4.120 -0.000 0.000 0.245 65 V C 2.558 178.666 176.094 0.025 0.000 1.045 65 V CA 1.902 64.220 62.300 0.030 0.000 1.024 65 V CB -0.835 31.005 31.823 0.028 0.000 0.651 65 V HN 0.421 nan 8.190 nan 0.000 0.449 66 R N 0.367 120.880 120.500 0.023 0.000 2.127 66 R HA -0.142 4.198 4.340 -0.000 0.000 0.238 66 R C 2.329 178.640 176.300 0.018 0.000 1.134 66 R CA 1.469 57.580 56.100 0.019 0.000 0.975 66 R CB -0.761 29.549 30.300 0.017 0.000 0.865 66 R HN 0.608 nan 8.270 nan 0.000 0.447 67 G N -0.958 107.854 108.800 0.019 0.000 2.625 67 G HA2 -0.017 3.942 3.960 -0.000 0.000 0.214 67 G HA3 -0.017 3.942 3.960 -0.000 0.000 0.214 67 G C 0.939 175.850 174.900 0.018 0.000 1.132 67 G CA 0.710 45.821 45.100 0.017 0.000 0.782 67 G HN 0.515 nan 8.290 nan 0.000 0.538 68 G N -1.660 107.153 108.800 0.021 0.000 2.175 68 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 68 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 68 G C 0.299 175.216 174.900 0.029 0.000 0.982 68 G CA 0.150 45.263 45.100 0.023 0.000 0.641 68 G HN 0.668 nan 8.290 nan 0.000 0.527 69 V N 0.930 120.865 119.914 0.034 0.000 2.732 69 V HA 0.454 4.574 4.120 -0.000 0.000 0.297 69 V C 0.701 176.822 176.094 0.046 0.000 1.060 69 V CA -0.110 62.217 62.300 0.045 0.000 1.038 69 V CB 1.654 33.508 31.823 0.052 0.000 1.003 69 V HN 0.419 nan 8.190 nan 0.000 0.481 70 Q N 3.286 123.118 119.800 0.053 0.000 2.290 70 Q HA 0.654 4.994 4.340 -0.000 0.000 0.259 70 Q C -0.767 175.269 176.000 0.060 0.000 0.941 70 Q CA -0.210 55.625 55.803 0.054 0.000 0.912 70 Q CB 2.272 31.044 28.738 0.057 0.000 1.244 70 Q HN 0.686 nan 8.270 nan 0.000 0.441 71 I N 1.384 121.989 120.570 0.059 0.000 2.512 71 I HA 0.654 4.824 4.170 -0.000 0.000 0.287 71 I C -1.471 174.688 176.117 0.069 0.000 1.069 71 I CA -0.607 60.732 61.300 0.065 0.000 1.056 71 I CB 1.282 39.318 38.000 0.060 0.000 1.229 71 I HN 0.704 nan 8.210 nan 0.000 0.429 72 A N 6.788 129.670 122.820 0.103 0.000 2.306 72 A HA 0.851 5.171 4.320 -0.000 0.000 0.330 72 A C -1.173 176.500 177.584 0.148 0.000 1.146 72 A CA -0.478 51.633 52.037 0.124 0.000 0.827 72 A CB 1.598 20.771 19.000 0.289 0.000 1.178 72 A HN 0.488 nan 8.150 nan 0.000 0.490 73 V N 1.229 121.223 119.914 0.133 0.000 2.735 73 V HA 0.562 4.682 4.120 -0.000 0.000 0.310 73 V C -0.635 175.582 176.094 0.206 0.000 1.061 73 V CA -0.581 61.810 62.300 0.152 0.000 0.913 73 V CB 1.705 33.597 31.823 0.116 0.000 1.005 73 V HN 0.637 nan 8.190 nan 0.000 0.428 74 V N 5.469 125.493 119.914 0.184 0.000 2.444 74 V HA 0.544 4.664 4.120 -0.000 0.000 0.294 74 V C -0.395 175.767 176.094 0.113 0.000 1.022 74 V CA -0.289 62.111 62.300 0.165 0.000 0.850 74 V CB 1.664 33.566 31.823 0.132 0.000 0.992 74 V HN 0.699 nan 8.190 nan 0.000 0.426 75 I N 3.527 124.146 120.570 0.082 0.000 2.441 75 I HA 0.656 4.826 4.170 -0.000 0.000 0.295 75 I C 0.977 177.099 176.117 0.008 0.000 0.994 75 I CA -0.444 60.880 61.300 0.039 0.000 1.144 75 I CB 1.939 39.911 38.000 -0.047 0.000 1.314 75 I HN 0.675 nan 8.210 nan 0.000 0.445 76 G N 2.465 111.270 108.800 0.009 0.000 2.588 76 G HA2 0.455 4.415 3.960 -0.000 0.000 0.281 76 G HA3 0.455 4.415 3.960 -0.000 0.000 0.281 76 G C 0.622 175.512 174.900 -0.016 0.000 1.236 76 G CA -0.168 44.936 45.100 0.007 0.000 0.969 76 G HN 0.841 nan 8.290 nan 0.000 0.504 77 G N -1.624 107.185 108.800 0.015 0.000 3.274 77 G HA2 0.340 4.300 3.960 -0.000 0.000 0.250 77 G HA3 0.340 4.300 3.960 -0.000 0.000 0.250 77 G C 1.342 176.286 174.900 0.073 0.000 1.024 77 G CA 1.093 46.228 45.100 0.059 0.000 0.840 77 G HN 0.955 nan 8.290 nan 0.000 0.522 78 G N 2.459 111.274 108.800 0.025 0.000 2.469 78 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.220 78 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.220 78 G C 1.550 176.439 174.900 -0.019 0.000 1.136 78 G CA 1.250 46.358 45.100 0.013 0.000 0.759 78 G HN 0.561 nan 8.290 nan 0.000 0.562 79 N N -0.196 118.440 118.700 -0.107 0.000 2.666 79 N HA 0.006 4.746 4.740 -0.000 0.000 0.194 79 N C -0.141 175.120 175.510 -0.416 0.000 1.220 79 N CA 0.429 53.322 53.050 -0.261 0.000 0.928 79 N CB -0.307 37.966 38.487 -0.356 0.000 0.997 79 N HN 0.257 nan 8.380 nan 0.000 0.447 86 L N -5.396 115.826 121.223 -0.001 0.000 1.914 86 L HA 0.141 4.481 4.340 -0.000 0.000 0.219 86 L C 1.247 178.114 176.870 -0.005 0.000 1.231 86 L CA -0.118 54.722 54.840 0.001 0.000 1.377 86 L CB -0.653 41.409 42.059 0.005 0.000 2.633 86 L HN -0.072 nan 8.230 nan 0.000 0.500 87 Q N 1.650 121.443 119.800 -0.012 0.000 2.167 87 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 87 Q C 1.702 177.695 176.000 -0.012 0.000 0.970 87 Q CA 2.374 58.166 55.803 -0.018 0.000 0.855 87 Q CB -0.095 28.625 28.738 -0.031 0.000 0.911 87 Q HN 0.786 nan 8.270 nan 0.000 0.438 88 Q N -0.037 119.758 119.800 -0.009 0.000 2.600 88 Q HA 0.391 4.731 4.340 -0.000 0.000 0.276 88 Q C 0.667 176.666 176.000 -0.002 0.000 1.006 88 Q CA 0.793 56.593 55.803 -0.005 0.000 0.942 88 Q CB -0.846 27.889 28.738 -0.005 0.000 1.383 88 Q HN 0.408 nan 8.270 nan 0.000 0.414 89 L N -3.559 117.662 121.223 -0.002 0.000 4.013 89 L HA 0.685 5.025 4.340 -0.000 0.000 0.387 89 L C 1.544 178.414 176.870 0.001 0.000 1.204 89 L CA 0.733 55.574 54.840 0.000 0.000 1.313 89 L CB -0.694 41.366 42.059 0.002 0.000 1.538 89 L HN 1.256 nan 8.230 nan 0.000 0.625 90 G N -0.805 107.994 108.800 -0.001 0.000 2.259 90 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.217 90 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.217 90 G C 0.458 175.358 174.900 -0.001 0.000 1.001 90 G CA 0.162 45.262 45.100 0.000 0.000 0.627 90 G HN 0.571 nan 8.290 nan 0.000 0.501 91 M N 1.867 121.466 119.600 -0.002 0.000 2.284 91 M HA 0.113 4.592 4.480 -0.000 0.000 0.351 91 M C 0.732 177.026 176.300 -0.011 0.000 1.443 91 M CA 0.475 55.773 55.300 -0.003 0.000 1.031 91 M CB 0.504 33.102 32.600 -0.004 0.000 1.893 91 M HN 0.329 nan 8.290 nan 0.000 0.456 92 E N 3.159 123.356 120.200 -0.005 0.000 2.384 92 E HA -0.051 4.299 4.350 -0.000 0.000 0.266 92 E C 0.760 177.333 176.600 -0.044 0.000 1.012 92 E CA 0.023 56.417 56.400 -0.009 0.000 0.901 92 E CB 0.824 30.532 29.700 0.013 0.000 0.967 92 E HN 0.600 nan 8.360 nan 0.000 0.435 93 R N 2.704 123.156 120.500 -0.081 0.000 2.136 93 R HA -0.206 4.134 4.340 -0.000 0.000 0.242 93 R C 1.920 178.060 176.300 -0.266 0.000 1.131 93 R CA 2.939 58.920 56.100 -0.199 0.000 0.937 93 R CB -0.910 29.219 30.300 -0.286 0.000 0.863 93 R HN 0.601 nan 8.270 nan 0.000 0.435 94 T N 0.138 114.565 114.554 -0.212 0.000 2.635 94 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 94 T C 1.785 176.406 174.700 -0.132 0.000 1.040 94 T CA 1.844 63.823 62.100 -0.201 0.000 1.156 94 T CB -0.347 68.535 68.868 0.023 0.000 0.863 94 T HN 0.358 nan 8.240 nan 0.000 0.430 95 R N 0.383 120.902 120.500 0.030 0.000 2.091 95 R HA -0.084 4.256 4.340 -0.000 0.000 0.238 95 R C 2.753 179.078 176.300 0.043 0.000 1.136 95 R CA 1.627 57.796 56.100 0.114 0.000 0.959 95 R CB -0.375 29.971 30.300 0.076 0.000 0.856 95 R HN 0.221 nan 8.270 nan 0.000 0.437 96 S N 0.590 116.267 115.700 -0.038 0.000 2.368 96 S HA -0.133 4.337 4.470 -0.000 0.000 0.225 96 S C 1.224 175.775 174.600 -0.080 0.000 1.030 96 S CA 1.520 59.689 58.200 -0.051 0.000 0.999 96 S CB -0.241 62.914 63.200 -0.074 0.000 0.844 96 S HN 0.400 nan 8.310 nan 0.000 0.459 97 D N 0.056 120.344 120.400 -0.187 0.000 2.144 97 D HA -0.084 4.556 4.640 -0.000 0.000 0.199 97 D C 1.598 177.792 176.300 -0.176 0.000 0.984 97 D CA 1.152 55.007 54.000 -0.242 0.000 0.834 97 D CB -0.298 40.255 40.800 -0.412 0.000 0.955 97 D HN 0.546 nan 8.370 nan 0.000 0.465 98 Y N 0.317 120.596 120.300 -0.034 0.000 2.242 98 Y HA -0.098 4.452 4.550 -0.000 0.000 0.291 98 Y C 2.642 178.527 175.900 -0.025 0.000 1.137 98 Y CA 0.285 58.372 58.100 -0.022 0.000 1.181 98 Y CB -0.087 38.362 38.460 -0.017 0.000 0.989 98 Y HN -0.109 nan 8.280 nan 0.000 0.527 99 M N -0.401 119.266 119.600 0.111 0.000 2.082 99 M HA -0.213 4.267 4.480 -0.000 0.000 0.258 99 M C 2.489 178.811 176.300 0.038 0.000 1.069 99 M CA 1.878 57.209 55.300 0.052 0.000 1.102 99 M CB -1.572 31.048 32.600 0.033 0.000 1.336 99 M HN 0.432 nan 8.290 nan 0.000 0.404 100 G N 0.111 108.930 108.800 0.031 0.000 2.446 100 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 100 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 100 G C 1.592 176.514 174.900 0.038 0.000 1.168 100 G CA 0.808 45.929 45.100 0.035 0.000 0.771 100 G HN 0.363 nan 8.290 nan 0.000 0.551 101 M N -0.097 119.529 119.600 0.043 0.000 2.080 101 M HA 0.008 4.488 4.480 -0.000 0.000 0.260 101 M C 2.622 178.943 176.300 0.035 0.000 1.068 101 M CA 1.143 56.475 55.300 0.054 0.000 1.109 101 M CB -0.448 32.217 32.600 0.109 0.000 1.342 101 M HN 0.152 nan 8.290 nan 0.000 0.405 102 L N -0.505 120.734 121.223 0.026 0.000 2.079 102 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 102 L C 2.692 179.506 176.870 -0.093 0.000 1.081 102 L CA 1.362 56.183 54.840 -0.032 0.000 0.752 102 L CB -1.272 40.759 42.059 -0.047 0.000 0.896 102 L HN 0.428 nan 8.230 nan 0.000 0.433 103 G N -0.298 108.457 108.800 -0.075 0.000 2.440 103 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.218 103 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.218 103 G C 1.698 176.631 174.900 0.055 0.000 1.154 103 G CA 1.389 46.458 45.100 -0.053 0.000 0.767 103 G HN 0.465 nan 8.290 nan 0.000 0.552 104 T N -0.723 113.850 114.554 0.030 0.000 2.833 104 T HA -0.076 4.274 4.350 -0.000 0.000 0.269 104 T C 2.273 176.961 174.700 -0.020 0.000 1.054 104 T CA 1.491 63.588 62.100 -0.005 0.000 1.135 104 T CB -0.351 68.518 68.868 0.003 0.000 0.869 104 T HN 0.050 nan 8.240 nan 0.000 0.466 105 V N 1.477 121.381 119.914 -0.017 0.000 2.453 105 V HA -0.075 4.045 4.120 -0.000 0.000 0.247 105 V C 2.851 178.928 176.094 -0.028 0.000 1.048 105 V CA 1.736 64.025 62.300 -0.017 0.000 1.049 105 V CB -0.774 31.038 31.823 -0.017 0.000 0.672 105 V HN 0.443 nan 8.190 nan 0.000 0.457 106 M N 0.258 119.824 119.600 -0.056 0.000 2.080 106 M HA -0.196 4.284 4.480 -0.000 0.000 0.260 106 M C 2.265 178.598 176.300 0.056 0.000 1.068 106 M CA 1.866 57.143 55.300 -0.039 0.000 1.109 106 M CB -0.786 31.680 32.600 -0.224 0.000 1.342 106 M HN 0.378 nan 8.290 nan 0.000 0.405 107 N N 0.469 119.190 118.700 0.035 0.000 2.104 107 N HA -0.108 4.632 4.740 -0.000 0.000 0.190 107 N C 1.784 177.231 175.510 -0.105 0.000 1.024 107 N CA 1.638 54.573 53.050 -0.191 0.000 0.853 107 N CB -0.501 37.632 38.487 -0.590 0.000 1.008 107 N HN 0.241 nan 8.380 nan 0.000 0.424 108 S N 1.241 116.908 115.700 -0.054 0.000 2.353 108 S HA -0.057 4.413 4.470 -0.000 0.000 0.222 108 S C 2.139 176.772 174.600 0.055 0.000 1.035 108 S CA 0.849 59.057 58.200 0.014 0.000 1.025 108 S CB -0.469 62.735 63.200 0.007 0.000 0.902 108 S HN 0.271 nan 8.310 nan 0.000 0.440 109 L N 1.081 122.327 121.223 0.038 0.000 2.127 109 L HA -0.170 4.170 4.340 -0.000 0.000 0.211 109 L C 2.747 179.659 176.870 0.069 0.000 1.089 109 L CA 1.157 56.018 54.840 0.035 0.000 0.757 109 L CB -0.724 41.343 42.059 0.015 0.000 0.899 109 L HN 0.342 nan 8.230 nan 0.000 0.434 110 A N -0.085 122.816 122.820 0.136 0.000 1.872 110 A HA -0.177 4.143 4.320 -0.000 0.000 0.214 110 A C 2.187 179.985 177.584 0.357 0.000 1.187 110 A CA 1.309 53.486 52.037 0.234 0.000 0.614 110 A CB -0.614 18.596 19.000 0.349 0.000 0.826 110 A HN 0.286 nan 8.150 nan 0.000 0.442 111 L N 0.016 121.475 121.223 0.392 0.000 2.046 111 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 111 L C 2.521 179.536 176.870 0.242 0.000 1.077 111 L CA 2.601 57.679 54.840 0.397 0.000 0.747 111 L CB -0.821 41.468 42.059 0.384 0.000 0.896 111 L HN 0.618 nan 8.230 nan 0.000 0.432 112 Q N -0.871 119.012 119.800 0.138 0.000 2.152 112 Q HA -0.312 4.028 4.340 -0.000 0.000 0.206 112 Q C 1.877 177.892 176.000 0.024 0.000 0.985 112 Q CA 2.364 58.202 55.803 0.059 0.000 0.863 112 Q CB -0.167 28.582 28.738 0.017 0.000 0.904 112 Q HN 0.686 nan 8.270 nan 0.000 0.422 113 D N -1.272 119.118 120.400 -0.017 0.000 2.144 113 D HA -0.119 4.521 4.640 -0.000 0.000 0.200 113 D C 1.303 177.485 176.300 -0.198 0.000 0.978 113 D CA 1.005 54.913 54.000 -0.153 0.000 0.833 113 D CB -0.011 40.621 40.800 -0.280 0.000 0.961 113 D HN 0.287 nan 8.370 nan 0.000 0.470 114 F N -0.118 119.853 119.950 0.036 0.000 2.187 114 F HA 0.053 4.580 4.527 -0.000 0.000 0.295 114 F C 2.117 177.926 175.800 0.015 0.000 1.091 114 F CA 0.355 58.369 58.000 0.024 0.000 1.308 114 F CB -0.114 38.900 39.000 0.024 0.000 1.030 114 F HN -0.042 nan 8.300 nan 0.000 0.487 115 L N -0.008 121.331 121.223 0.193 0.000 2.012 115 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 115 L C 2.338 179.245 176.870 0.062 0.000 1.073 115 L CA 1.585 56.489 54.840 0.108 0.000 0.748 115 L CB -0.501 41.605 42.059 0.080 0.000 0.891 115 L HN 0.157 nan 8.230 nan 0.000 0.431 116 E N 0.059 120.279 120.200 0.033 0.000 2.077 116 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 116 E C 2.031 178.636 176.600 0.008 0.000 0.989 116 E CA 1.561 57.964 56.400 0.005 0.000 0.800 116 E CB 0.018 29.706 29.700 -0.020 0.000 0.746 116 E HN 0.492 nan 8.360 nan 0.000 0.452 117 K N 0.499 120.905 120.400 0.011 0.000 2.432 117 K HA -0.061 4.259 4.320 -0.000 0.000 0.196 117 K C 1.389 178.018 176.600 0.048 0.000 1.038 117 K CA 0.923 57.221 56.287 0.018 0.000 0.986 117 K CB 0.272 32.774 32.500 0.003 0.000 0.782 117 K HN -0.114 nan 8.250 nan 0.000 0.485 118 E N 0.424 120.662 120.200 0.064 0.000 2.445 118 E HA 0.091 4.441 4.350 -0.000 0.000 0.189 118 E C 0.757 177.378 176.600 0.035 0.000 1.069 118 E CA 0.719 57.152 56.400 0.056 0.000 0.871 118 E CB 0.139 29.879 29.700 0.066 0.000 0.991 118 E HN 0.564 nan 8.360 nan 0.000 0.481 119 G N 0.174 108.989 108.800 0.026 0.000 2.205 119 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.261 119 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.261 119 G C 0.207 175.116 174.900 0.014 0.000 0.980 119 G CA 0.239 45.349 45.100 0.016 0.000 0.632 119 G HN 0.234 nan 8.290 nan 0.000 0.533 120 I N 1.976 122.557 120.570 0.018 0.000 2.352 120 I HA 0.310 4.480 4.170 -0.000 0.000 0.290 120 I C 1.107 177.225 176.117 0.001 0.000 1.036 120 I CA -0.810 60.498 61.300 0.014 0.000 1.336 120 I CB 1.067 39.080 38.000 0.022 0.000 1.407 120 I HN -0.111 nan 8.210 nan 0.000 0.497 121 V N 6.127 126.036 119.914 -0.008 0.000 2.521 121 V HA 0.201 4.321 4.120 -0.000 0.000 0.286 121 V C 0.653 176.719 176.094 -0.047 0.000 1.034 121 V CA 0.226 62.510 62.300 -0.027 0.000 1.045 121 V CB 0.935 32.742 31.823 -0.027 0.000 0.974 121 V HN 0.914 nan 8.190 nan 0.000 0.480 122 T N 6.300 120.813 114.554 -0.068 0.000 2.952 122 T HA 0.567 4.917 4.350 -0.000 0.000 0.305 122 T C -0.841 173.773 174.700 -0.143 0.000 1.064 122 T CA -0.955 61.090 62.100 -0.092 0.000 1.008 122 T CB 1.304 70.147 68.868 -0.042 0.000 1.078 122 T HN 0.575 nan 8.240 nan 0.000 0.459 123 R N 2.992 123.363 120.500 -0.216 0.000 2.637 123 R HA 0.670 5.010 4.340 -0.000 0.000 0.291 123 R C -1.014 175.181 176.300 -0.176 0.000 0.963 123 R CA -0.767 55.185 56.100 -0.246 0.000 0.901 123 R CB 1.896 31.897 30.300 -0.498 0.000 1.160 123 R HN 0.518 nan 8.270 nan 0.000 0.457 124 V N 3.611 123.458 119.914 -0.113 0.000 2.398 124 V HA 0.305 4.425 4.120 -0.000 0.000 0.286 124 V C -0.023 176.047 176.094 -0.040 0.000 1.026 124 V CA -0.597 61.655 62.300 -0.079 0.000 0.868 124 V CB 1.649 33.452 31.823 -0.034 0.000 0.982 124 V HN 0.543 nan 8.190 nan 0.000 0.443 125 Q N 2.718 122.498 119.800 -0.032 0.000 2.316 125 Q HA 0.546 4.886 4.340 -0.000 0.000 0.264 125 Q C -0.415 175.699 176.000 0.190 0.000 0.987 125 Q CA -0.582 55.287 55.803 0.110 0.000 0.852 125 Q CB 2.397 31.259 28.738 0.207 0.000 1.287 125 Q HN 0.863 nan 8.270 nan 0.000 0.448 126 T N -1.787 112.871 114.554 0.173 0.000 2.797 126 T HA 0.512 4.862 4.350 -0.000 0.000 0.279 126 T C 0.930 175.725 174.700 0.159 0.000 0.991 126 T CA -0.464 61.720 62.100 0.139 0.000 0.979 126 T CB 1.701 70.618 68.868 0.082 0.000 0.943 126 T HN 0.599 nan 8.240 nan 0.000 0.444 127 A N 3.506 126.378 122.820 0.087 0.000 1.940 127 A HA 0.143 4.463 4.320 -0.000 0.000 0.219 127 A C 1.066 178.695 177.584 0.076 0.000 1.176 127 A CA 0.722 52.775 52.037 0.026 0.000 0.631 127 A CB -0.726 18.220 19.000 -0.091 0.000 0.814 127 A HN 0.882 nan 8.150 nan 0.000 0.446 128 I N 1.131 121.744 120.570 0.070 0.000 2.371 128 I HA 0.104 4.274 4.170 -0.000 0.000 0.290 128 I C -0.210 175.942 176.117 0.058 0.000 1.028 128 I CA -0.283 61.053 61.300 0.060 0.000 1.345 128 I CB 1.397 39.424 38.000 0.045 0.000 1.407 128 I HN -0.047 nan 8.210 nan 0.000 0.501 129 T N 8.087 122.673 114.554 0.053 0.000 2.779 129 T HA 0.281 4.631 4.350 -0.000 0.000 0.296 129 T C 0.388 175.104 174.700 0.027 0.000 0.938 129 T CA 0.182 62.311 62.100 0.049 0.000 1.119 129 T CB 0.218 69.114 68.868 0.047 0.000 0.891 129 T HN 0.470 nan 8.240 nan 0.000 0.526 130 M N 3.290 122.906 119.600 0.026 0.000 3.200 130 M HA 0.261 4.741 4.480 -0.000 0.000 0.335 130 M C 1.496 177.802 176.300 0.009 0.000 1.446 130 M CA -0.505 54.801 55.300 0.011 0.000 0.691 130 M CB 0.449 33.053 32.600 0.007 0.000 1.409 130 M HN 0.928 nan 8.290 nan 0.000 0.488 131 G N 1.351 110.158 108.800 0.011 0.000 2.714 131 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.368 131 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.368 131 G C 0.761 175.666 174.900 0.008 0.000 1.034 131 G CA 1.749 46.855 45.100 0.009 0.000 0.867 131 G HN 0.568 nan 8.290 nan 0.000 0.751 132 Q N 0.030 119.831 119.800 0.002 0.000 2.297 132 Q HA 0.246 4.586 4.340 -0.000 0.000 0.204 132 Q C 2.826 178.824 176.000 -0.003 0.000 0.962 132 Q CA 1.281 57.084 55.803 -0.001 0.000 0.879 132 Q CB -0.195 28.540 28.738 -0.005 0.000 0.947 132 Q HN 0.448 nan 8.270 nan 0.000 0.462 133 V N -0.284 119.628 119.914 -0.002 0.000 2.358 133 V HA -0.031 4.089 4.120 -0.000 0.000 0.246 133 V C 0.893 176.986 176.094 -0.002 0.000 1.047 133 V CA 1.384 63.681 62.300 -0.005 0.000 1.035 133 V CB -0.458 31.360 31.823 -0.007 0.000 0.658 133 V HN 0.418 nan 8.190 nan 0.000 0.452 134 A N -1.361 121.463 122.820 0.007 0.000 2.506 134 A HA 0.611 4.931 4.320 -0.000 0.000 0.305 134 A C -0.987 176.613 177.584 0.027 0.000 1.166 134 A CA -0.678 51.366 52.037 0.012 0.000 0.638 134 A CB 0.804 19.815 19.000 0.018 0.000 1.336 134 A HN 0.201 nan 8.150 nan 0.000 0.493 135 E N 0.433 120.656 120.200 0.039 0.000 2.280 135 E HA 0.498 4.848 4.350 -0.000 0.000 0.264 135 E C -2.449 174.206 176.600 0.092 0.000 1.064 135 E CA -1.804 54.634 56.400 0.063 0.000 0.900 135 E CB 0.802 30.548 29.700 0.077 0.000 1.123 135 E HN 0.370 nan 8.360 nan 0.000 0.418 136 P HA -0.062 nan 4.420 nan 0.000 0.272 136 P C -1.104 176.308 177.300 0.187 0.000 1.223 136 P CA -0.020 63.153 63.100 0.121 0.000 0.784 136 P CB 0.220 31.967 31.700 0.079 0.000 0.923 137 Y N 3.247 123.610 120.300 0.106 0.000 2.537 137 Y HA 0.360 4.910 4.550 -0.000 0.000 0.339 137 Y C -0.849 175.121 175.900 0.118 0.000 1.066 137 Y CA 0.009 58.201 58.100 0.153 0.000 1.357 137 Y CB -0.315 38.221 38.460 0.127 0.000 1.175 137 Y HN 0.130 nan 8.280 nan 0.000 0.525 138 L N 10.704 131.733 121.223 -0.325 0.000 2.549 138 L HA 0.352 4.691 4.340 -0.000 0.000 0.260 138 L C -2.135 174.585 176.870 -0.250 0.000 1.109 138 L CA -1.685 52.974 54.840 -0.302 0.000 0.900 138 L CB 1.797 43.796 42.059 -0.100 0.000 1.119 138 L HN 0.398 nan 8.230 nan 0.000 0.471 139 P HA -0.050 nan 4.420 nan 0.000 0.216 139 P C 1.839 179.111 177.300 -0.046 0.000 1.153 139 P CA 1.273 64.291 63.100 -0.137 0.000 0.848 139 P CB 0.409 32.000 31.700 -0.183 0.000 0.787 140 L N -1.042 120.129 121.223 -0.087 0.000 2.012 140 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 140 L C 2.720 179.539 176.870 -0.086 0.000 1.073 140 L CA 1.562 56.362 54.840 -0.067 0.000 0.748 140 L CB -0.641 41.376 42.059 -0.070 0.000 0.891 140 L HN -0.118 nan 8.230 nan 0.000 0.431 141 R N 0.162 120.593 120.500 -0.114 0.000 2.120 141 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 141 R C 2.275 178.426 176.300 -0.248 0.000 1.123 141 R CA 1.347 57.327 56.100 -0.199 0.000 0.975 141 R CB -0.237 29.966 30.300 -0.162 0.000 0.866 141 R HN 0.367 nan 8.270 nan 0.000 0.446 142 A N -0.283 122.508 122.820 -0.048 0.000 1.873 142 A HA -0.082 4.238 4.320 -0.000 0.000 0.215 142 A C 2.220 179.842 177.584 0.063 0.000 1.186 142 A CA 1.524 53.610 52.037 0.082 0.000 0.616 142 A CB -0.633 18.518 19.000 0.251 0.000 0.823 142 A HN 0.181 nan 8.150 nan 0.000 0.442 143 V N 0.205 120.145 119.914 0.043 0.000 2.282 143 V HA -0.312 3.808 4.120 -0.000 0.000 0.249 143 V C 2.674 178.767 176.094 -0.002 0.000 1.057 143 V CA 2.543 64.864 62.300 0.034 0.000 1.032 143 V CB -0.874 30.961 31.823 0.019 0.000 0.645 143 V HN 0.649 nan 8.190 nan 0.000 0.447 144 R N -0.494 119.962 120.500 -0.073 0.000 2.083 144 R HA -0.186 4.154 4.340 -0.000 0.000 0.237 144 R C 2.353 178.619 176.300 -0.058 0.000 1.137 144 R CA 1.824 57.863 56.100 -0.103 0.000 0.951 144 R CB -0.660 29.525 30.300 -0.191 0.000 0.851 144 R HN 0.626 nan 8.270 nan 0.000 0.434 145 H N 0.177 119.246 119.070 -0.002 0.000 2.352 145 H HA -0.121 4.435 4.556 -0.000 0.000 0.299 145 H C 2.042 177.369 175.328 -0.002 0.000 1.097 145 H CA 1.832 57.875 56.048 -0.009 0.000 1.311 145 H CB -0.348 29.398 29.762 -0.027 0.000 1.377 145 H HN 0.245 nan 8.280 nan 0.000 0.504 146 L N 0.441 121.740 121.223 0.125 0.000 2.093 146 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 146 L C 2.392 179.297 176.870 0.060 0.000 1.085 146 L CA 1.131 56.020 54.840 0.081 0.000 0.755 146 L CB -0.341 41.764 42.059 0.077 0.000 0.904 146 L HN 0.253 nan 8.230 nan 0.000 0.435 147 E N 0.424 120.653 120.200 0.048 0.000 2.153 147 E HA -0.202 4.148 4.350 -0.000 0.000 0.194 147 E C 1.691 178.313 176.600 0.035 0.000 0.988 147 E CA 0.910 57.330 56.400 0.034 0.000 0.811 147 E CB 0.008 29.720 29.700 0.020 0.000 0.746 147 E HN 0.423 nan 8.360 nan 0.000 0.466 148 K N -0.086 120.343 120.400 0.048 0.000 2.551 148 K HA 0.039 4.359 4.320 -0.000 0.000 0.192 148 K C 0.757 177.382 176.600 0.042 0.000 1.027 148 K CA 0.406 56.722 56.287 0.047 0.000 1.059 148 K CB 0.280 32.820 32.500 0.067 0.000 0.831 148 K HN 0.212 nan 8.250 nan 0.000 0.508 149 G N 2.449 111.273 108.800 0.041 0.000 2.221 149 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.265 149 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.265 149 G C -0.390 174.527 174.900 0.029 0.000 1.041 149 G CA 0.012 45.132 45.100 0.034 0.000 0.807 149 G HN 0.274 nan 8.290 nan 0.000 0.502 150 R N -0.749 119.772 120.500 0.036 0.000 2.540 150 R HA 0.586 4.926 4.340 -0.000 0.000 0.287 150 R C 0.107 176.408 176.300 0.002 0.000 0.980 150 R CA -0.864 55.240 56.100 0.006 0.000 0.966 150 R CB 1.891 32.181 30.300 -0.017 0.000 1.106 150 R HN 0.074 nan 8.270 nan 0.000 0.480 151 V N 2.522 122.423 119.914 -0.022 0.000 2.546 151 V HA 0.184 4.304 4.120 -0.000 0.000 0.284 151 V C 0.196 176.242 176.094 -0.079 0.000 1.050 151 V CA -0.518 61.768 62.300 -0.023 0.000 0.981 151 V CB 1.594 33.414 31.823 -0.004 0.000 0.990 151 V HN 0.424 nan 8.190 nan 0.000 0.474 152 V N 6.221 126.072 119.914 -0.104 0.000 2.417 152 V HA 0.491 4.610 4.120 -0.000 0.000 0.291 152 V C -0.196 175.717 176.094 -0.300 0.000 1.024 152 V CA -0.384 61.772 62.300 -0.240 0.000 0.861 152 V CB 1.664 33.296 31.823 -0.318 0.000 0.985 152 V HN 0.661 nan 8.190 nan 0.000 0.436 153 I N 4.965 125.369 120.570 -0.277 0.000 2.339 153 I HA 0.418 4.588 4.170 -0.000 0.000 0.290 153 I C -0.878 175.105 176.117 -0.223 0.000 0.994 153 I CA -0.292 60.911 61.300 -0.161 0.000 1.191 153 I CB 1.288 39.267 38.000 -0.035 0.000 1.343 153 I HN 0.388 nan 8.210 nan 0.000 0.458 154 F N 4.518 124.506 119.950 0.063 0.000 2.390 154 F HA 0.501 5.028 4.527 -0.000 0.000 0.361 154 F C 1.043 176.850 175.800 0.012 0.000 1.124 154 F CA -0.363 57.667 58.000 0.050 0.000 1.149 154 F CB 1.032 40.054 39.000 0.037 0.000 1.160 154 F HN 0.426 nan 8.300 nan 0.000 0.501 155 G N 1.355 110.257 108.800 0.170 0.000 2.521 155 G HA2 0.533 4.493 3.960 -0.000 0.000 0.323 155 G HA3 0.533 4.493 3.960 -0.000 0.000 0.323 155 G C 0.084 175.025 174.900 0.068 0.000 1.211 155 G CA -0.462 44.691 45.100 0.088 0.000 0.979 155 G HN 1.178 nan 8.290 nan 0.000 0.490 156 A N -1.339 121.507 122.820 0.043 0.000 2.925 156 A HA 0.250 4.570 4.320 -0.000 0.000 0.265 156 A C 2.105 179.705 177.584 0.027 0.000 1.419 156 A CA 1.499 53.561 52.037 0.043 0.000 0.807 156 A CB -1.575 17.457 19.000 0.053 0.000 1.043 156 A HN 3.017 nan 8.150 nan 0.000 0.600 157 G N -1.322 107.483 108.800 0.009 0.000 2.627 157 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.312 157 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.312 157 G C 0.656 175.501 174.900 -0.091 0.000 1.299 157 G CA 1.031 46.117 45.100 -0.024 0.000 0.989 157 G HN 1.408 nan 8.290 nan 0.000 0.547 158 M N 1.738 121.274 119.600 -0.107 0.000 2.475 158 M HA 0.408 4.888 4.480 -0.000 0.000 0.261 158 M C 1.689 177.953 176.300 -0.060 0.000 1.177 158 M CA 0.952 56.147 55.300 -0.176 0.000 0.979 158 M CB 0.447 32.901 32.600 -0.244 0.000 1.482 158 M HN 1.970 nan 8.290 nan 0.000 0.484 159 G N 1.583 110.396 108.800 0.022 0.000 2.203 159 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.263 159 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.263 159 G C -0.215 174.791 174.900 0.176 0.000 1.012 159 G CA 0.182 45.360 45.100 0.129 0.000 0.749 159 G HN 0.477 nan 8.290 nan 0.000 0.512 160 L N 0.001 121.301 121.223 0.128 0.000 2.376 160 L HA 0.436 4.776 4.340 -0.000 0.000 0.275 160 L C -2.137 174.797 176.870 0.107 0.000 0.987 160 L CA -2.334 52.615 54.840 0.183 0.000 0.828 160 L CB 2.376 44.632 42.059 0.329 0.000 1.249 160 L HN -0.141 nan 8.230 nan 0.000 0.409 161 P HA 0.151 nan 4.420 nan 0.000 0.272 161 P C -0.805 176.507 177.300 0.020 0.000 1.240 161 P CA 0.087 63.072 63.100 -0.192 0.000 0.791 161 P CB 0.180 31.689 31.700 -0.319 0.000 0.978 162 Y N -3.598 116.582 120.300 -0.200 0.000 4.668 162 Y HA -0.201 4.349 4.550 -0.000 0.000 0.234 162 Y C -0.170 175.465 175.900 -0.440 0.000 1.056 162 Y CA 0.495 58.415 58.100 -0.301 0.000 2.025 162 Y CB -2.798 35.440 38.460 -0.369 0.000 1.613 162 Y HN 0.200 nan 8.280 nan 0.000 0.653 163 F N 0.050 120.010 119.950 0.018 0.000 2.539 163 F HA 0.483 5.010 4.527 -0.000 0.000 0.318 163 F C 0.613 176.399 175.800 -0.023 0.000 1.135 163 F CA -0.892 57.112 58.000 0.007 0.000 0.915 163 F CB 1.417 40.416 39.000 -0.000 0.000 1.176 163 F HN -0.050 nan 8.300 nan 0.000 0.440 164 S N 0.802 116.631 115.700 0.214 0.000 2.606 164 S HA 0.085 4.555 4.470 -0.000 0.000 0.257 164 S C 1.025 175.674 174.600 0.081 0.000 1.327 164 S CA -0.400 57.865 58.200 0.107 0.000 0.984 164 S CB 0.948 64.205 63.200 0.095 0.000 0.941 164 S HN 0.667 nan 8.310 nan 0.000 0.576 165 T N 0.951 115.534 114.554 0.049 0.000 2.812 165 T HA -0.078 4.271 4.350 -0.000 0.000 0.264 165 T C 1.184 175.905 174.700 0.034 0.000 1.042 165 T CA 1.435 63.556 62.100 0.034 0.000 1.140 165 T CB -0.611 68.276 68.868 0.033 0.000 0.870 165 T HN 0.600 nan 8.240 nan 0.000 0.445 166 D N 1.271 121.700 120.400 0.049 0.000 2.116 166 D HA -0.099 4.541 4.640 -0.000 0.000 0.193 166 D C 2.310 178.635 176.300 0.042 0.000 0.998 166 D CA 1.434 55.467 54.000 0.055 0.000 0.836 166 D CB -0.684 40.160 40.800 0.073 0.000 0.951 166 D HN 0.330 nan 8.370 nan 0.000 0.449 167 T N 0.026 114.611 114.554 0.052 0.000 2.746 167 T HA -0.115 4.235 4.350 -0.000 0.000 0.267 167 T C 2.014 176.665 174.700 -0.081 0.000 1.039 167 T CA 1.686 63.794 62.100 0.014 0.000 1.142 167 T CB -0.529 68.394 68.868 0.092 0.000 0.866 167 T HN 0.157 nan 8.240 nan 0.000 0.444 168 T N 1.904 116.411 114.554 -0.077 0.000 2.746 168 T HA -0.020 4.330 4.350 -0.000 0.000 0.267 168 T C 2.400 177.026 174.700 -0.124 0.000 1.039 168 T CA 1.149 63.167 62.100 -0.136 0.000 1.142 168 T CB -0.499 68.311 68.868 -0.096 0.000 0.866 168 T HN 0.447 nan 8.240 nan 0.000 0.444 169 A N 1.337 124.126 122.820 -0.051 0.000 1.898 169 A HA 0.197 4.517 4.320 -0.000 0.000 0.216 169 A C 2.632 180.194 177.584 -0.037 0.000 1.181 169 A CA 1.753 53.777 52.037 -0.022 0.000 0.620 169 A CB -1.051 17.964 19.000 0.026 0.000 0.819 169 A HN 0.499 nan 8.150 nan 0.000 0.442 170 A N -1.224 121.575 122.820 -0.035 0.000 1.877 170 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 170 A C 2.224 179.764 177.584 -0.074 0.000 1.186 170 A CA 1.768 53.782 52.037 -0.037 0.000 0.620 170 A CB -0.528 18.460 19.000 -0.020 0.000 0.822 170 A HN 0.507 nan 8.150 nan 0.000 0.443 171 Q N -0.303 119.427 119.800 -0.117 0.000 2.050 171 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 171 Q C 2.262 178.173 176.000 -0.149 0.000 0.980 171 Q CA 1.791 57.507 55.803 -0.146 0.000 0.840 171 Q CB -0.179 28.430 28.738 -0.215 0.000 0.898 171 Q HN 0.599 nan 8.270 nan 0.000 0.424 172 R N -0.116 120.260 120.500 -0.207 0.000 2.115 172 R HA -0.003 4.337 4.340 -0.000 0.000 0.230 172 R C 2.235 178.455 176.300 -0.133 0.000 1.111 172 R CA 1.138 57.068 56.100 -0.283 0.000 0.976 172 R CB -0.474 29.481 30.300 -0.575 0.000 0.870 172 R HN 0.320 nan 8.270 nan 0.000 0.445 173 A N 0.604 123.382 122.820 -0.070 0.000 1.883 173 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 173 A C 2.044 179.619 177.584 -0.015 0.000 1.186 173 A CA 1.394 53.422 52.037 -0.015 0.000 0.624 173 A CB -0.609 18.383 19.000 -0.013 0.000 0.822 173 A HN 0.247 nan 8.150 nan 0.000 0.444 174 L N -0.820 120.381 121.223 -0.036 0.000 2.093 174 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 174 L C 2.660 179.517 176.870 -0.021 0.000 1.085 174 L CA 1.197 56.019 54.840 -0.030 0.000 0.755 174 L CB -0.572 41.461 42.059 -0.044 0.000 0.904 174 L HN 0.383 nan 8.230 nan 0.000 0.435 175 E N 0.738 120.921 120.200 -0.028 0.000 2.058 175 E HA -0.223 4.127 4.350 -0.000 0.000 0.194 175 E C 2.093 178.699 176.600 0.009 0.000 0.997 175 E CA 1.834 58.228 56.400 -0.010 0.000 0.801 175 E CB -0.170 29.533 29.700 0.005 0.000 0.746 175 E HN 0.661 nan 8.360 nan 0.000 0.450 176 I N -2.465 118.124 120.570 0.032 0.000 3.564 176 I HA 0.225 4.395 4.170 -0.000 0.000 0.294 176 I C 0.952 177.097 176.117 0.048 0.000 1.289 176 I CA 0.659 62.001 61.300 0.069 0.000 1.325 176 I CB -0.396 37.693 38.000 0.147 0.000 1.039 176 I HN 0.043 nan 8.210 nan 0.000 0.474 177 G N 2.154 110.970 108.800 0.027 0.000 2.298 177 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.287 177 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.287 177 G C 0.307 175.226 174.900 0.032 0.000 1.075 177 G CA 0.129 45.242 45.100 0.023 0.000 0.960 177 G HN 0.959 nan 8.290 nan 0.000 0.502 178 A N -0.377 122.461 122.820 0.030 0.000 2.407 178 A HA 0.568 4.888 4.320 -0.000 0.000 0.248 178 A C 1.301 178.896 177.584 0.018 0.000 1.082 178 A CA 0.570 52.624 52.037 0.028 0.000 0.785 178 A CB 0.434 19.447 19.000 0.021 0.000 1.020 178 A HN 0.297 nan 8.150 nan 0.000 0.489 179 D N -0.252 120.162 120.400 0.023 0.000 2.162 179 D HA 0.052 4.692 4.640 -0.000 0.000 0.203 179 D C 0.554 176.830 176.300 -0.040 0.000 0.967 179 D CA 1.849 55.877 54.000 0.048 0.000 0.840 179 D CB -0.056 40.849 40.800 0.176 0.000 0.972 179 D HN 0.386 nan 8.370 nan 0.000 0.482 180 V N -0.576 119.238 119.914 -0.166 0.000 3.049 180 V HA 0.406 4.526 4.120 -0.000 0.000 0.309 180 V C -0.163 175.849 176.094 -0.137 0.000 1.148 180 V CA -1.195 60.964 62.300 -0.235 0.000 0.990 180 V CB 2.449 33.924 31.823 -0.581 0.000 1.039 180 V HN -0.303 nan 8.190 nan 0.000 0.430 181 V N 3.805 123.673 119.914 -0.076 0.000 2.385 181 V HA 0.385 4.505 4.120 -0.000 0.000 0.269 181 V C -0.028 176.053 176.094 -0.023 0.000 1.043 181 V CA -0.197 62.088 62.300 -0.024 0.000 0.906 181 V CB 0.916 32.748 31.823 0.015 0.000 0.995 181 V HN 0.663 nan 8.190 nan 0.000 0.467 182 L N 5.855 127.082 121.223 0.006 0.000 2.292 182 L HA 0.575 4.915 4.340 -0.000 0.000 0.284 182 L C -0.121 176.865 176.870 0.194 0.000 1.065 182 L CA -0.278 54.617 54.840 0.091 0.000 0.806 182 L CB 1.266 43.380 42.059 0.093 0.000 1.175 182 L HN 0.595 nan 8.230 nan 0.000 0.431 183 M N 4.144 123.890 119.600 0.244 0.000 2.006 183 M HA 0.474 4.954 4.480 -0.000 0.000 0.314 183 M C -0.407 175.937 176.300 0.073 0.000 0.926 183 M CA -0.367 55.017 55.300 0.139 0.000 0.906 183 M CB 1.232 33.896 32.600 0.106 0.000 1.422 183 M HN 0.559 nan 8.290 nan 0.000 0.397 184 A N 5.443 128.238 122.820 -0.042 0.000 2.396 184 A HA 0.557 4.877 4.320 -0.000 0.000 0.279 184 A C -0.440 177.023 177.584 -0.203 0.000 1.165 184 A CA -0.023 51.829 52.037 -0.309 0.000 0.824 184 A CB 0.017 18.849 19.000 -0.280 0.000 1.100 184 A HN 0.754 nan 8.150 nan 0.000 0.516 185 K N 2.120 122.377 120.400 -0.239 0.000 2.422 185 K HA 0.543 4.863 4.320 -0.000 0.000 0.251 185 K C 0.743 177.244 176.600 -0.165 0.000 0.933 185 K CA -0.288 55.910 56.287 -0.148 0.000 0.798 185 K CB 2.189 34.635 32.500 -0.089 0.000 1.238 185 K HN 0.561 nan 8.250 nan 0.000 0.428 186 A N 1.907 124.658 122.820 -0.116 0.000 2.024 186 A HA -0.045 4.275 4.320 -0.000 0.000 0.220 186 A C 0.882 178.416 177.584 -0.083 0.000 1.164 186 A CA 1.035 53.012 52.037 -0.100 0.000 0.643 186 A CB -0.031 18.930 19.000 -0.066 0.000 0.806 186 A HN 0.357 nan 8.150 nan 0.000 0.451 187 V N 1.420 121.287 119.914 -0.077 0.000 2.455 187 V HA 0.079 4.199 4.120 -0.000 0.000 0.273 187 V C 0.217 176.231 176.094 -0.133 0.000 1.045 187 V CA -0.023 62.219 62.300 -0.096 0.000 0.976 187 V CB 1.129 32.892 31.823 -0.100 0.000 0.993 187 V HN 0.456 nan 8.190 nan 0.000 0.475 188 D N 4.312 124.641 120.400 -0.119 0.000 3.008 188 D HA 0.441 5.081 4.640 -0.000 0.000 0.242 188 D C 0.438 176.683 176.300 -0.093 0.000 1.222 188 D CA 1.098 55.052 54.000 -0.078 0.000 0.883 188 D CB -0.443 40.336 40.800 -0.034 0.000 1.110 188 D HN 0.821 nan 8.370 nan 0.000 0.455 189 G N -1.386 107.323 108.800 -0.151 0.000 2.337 189 G HA2 0.188 4.148 3.960 -0.000 0.000 0.298 189 G HA3 0.188 4.148 3.960 -0.000 0.000 0.298 189 G C -1.659 173.078 174.900 -0.271 0.000 1.335 189 G CA -0.722 44.276 45.100 -0.170 0.000 0.875 189 G HN 0.028 nan 8.290 nan 0.000 0.579 190 V N 0.908 120.696 119.914 -0.211 0.000 2.398 190 V HA 0.532 4.652 4.120 -0.000 0.000 0.286 190 V C 0.094 176.077 176.094 -0.185 0.000 1.026 190 V CA -0.508 61.681 62.300 -0.185 0.000 0.868 190 V CB 0.892 32.672 31.823 -0.072 0.000 0.982 190 V HN 0.552 nan 8.190 nan 0.000 0.443 191 F N 2.505 122.447 119.950 -0.014 0.000 2.553 191 F HA 0.242 4.769 4.527 -0.000 0.000 0.356 191 F C 1.589 177.378 175.800 -0.017 0.000 1.142 191 F CA 0.599 58.591 58.000 -0.014 0.000 1.322 191 F CB 0.762 39.753 39.000 -0.016 0.000 1.126 191 F HN 0.602 nan 8.300 nan 0.000 0.599 192 A N 1.852 124.789 122.820 0.195 0.000 1.897 192 A HA -0.013 4.307 4.320 -0.000 0.000 0.215 192 A C 0.568 178.199 177.584 0.078 0.000 1.181 192 A CA 0.964 53.060 52.037 0.098 0.000 0.620 192 A CB -0.298 18.747 19.000 0.074 0.000 0.821 192 A HN 0.767 nan 8.150 nan 0.000 0.443 193 E N -0.185 120.064 120.200 0.082 0.000 2.299 193 E HA 0.258 4.608 4.350 -0.000 0.000 0.265 193 E C -1.454 175.157 176.600 0.018 0.000 0.911 193 E CA -1.055 55.365 56.400 0.034 0.000 0.789 193 E CB 1.014 30.716 29.700 0.003 0.000 1.246 193 E HN 0.222 nan 8.360 nan 0.000 0.427 194 D N 1.852 122.244 120.400 -0.013 0.000 2.493 194 D HA -0.007 4.632 4.640 -0.000 0.000 0.240 194 D C -1.717 174.498 176.300 -0.141 0.000 1.142 194 D CA -1.360 52.606 54.000 -0.057 0.000 0.872 194 D CB 1.001 41.776 40.800 -0.042 0.000 1.173 194 D HN 0.051 nan 8.370 nan 0.000 0.467 195 P HA 0.012 nan 4.420 nan 0.000 0.239 195 P C 0.737 177.926 177.300 -0.185 0.000 1.184 195 P CA 0.656 63.563 63.100 -0.323 0.000 0.760 195 P CB 0.225 31.600 31.700 -0.543 0.000 0.884 196 R N -1.195 119.226 120.500 -0.131 0.000 2.297 196 R HA 0.109 4.449 4.340 -0.000 0.000 0.197 196 R C 1.118 177.379 176.300 -0.066 0.000 0.943 196 R CA 0.469 56.517 56.100 -0.087 0.000 1.038 196 R CB 0.087 30.347 30.300 -0.067 0.000 0.957 196 R HN 0.168 nan 8.270 nan 0.000 0.484 197 V N -0.737 119.136 119.914 -0.067 0.000 3.090 197 V HA 0.095 4.215 4.120 -0.000 0.000 0.237 197 V C 0.240 176.305 176.094 -0.049 0.000 1.209 197 V CA 0.140 62.411 62.300 -0.048 0.000 1.209 197 V CB 0.194 31.994 31.823 -0.038 0.000 0.971 197 V HN 0.134 nan 8.190 nan 0.000 0.477 198 N N 0.702 119.364 118.700 -0.064 0.000 2.664 198 N HA 0.331 5.071 4.740 -0.000 0.000 0.257 198 N C -2.294 173.160 175.510 -0.093 0.000 1.108 198 N CA -1.917 51.097 53.050 -0.060 0.000 0.822 198 N CB 2.144 40.608 38.487 -0.040 0.000 1.199 198 N HN -0.041 nan 8.380 nan 0.000 0.529 199 P HA -0.129 nan 4.420 nan 0.000 0.218 199 P C 0.052 177.291 177.300 -0.102 0.000 1.146 199 P CA 1.375 64.411 63.100 -0.107 0.000 0.813 199 P CB 0.261 31.918 31.700 -0.071 0.000 0.778 200 E N -1.359 118.804 120.200 -0.062 0.000 2.465 200 E HA 0.380 4.730 4.350 -0.000 0.000 0.195 200 E C 0.324 176.922 176.600 -0.004 0.000 1.028 200 E CA -0.456 55.926 56.400 -0.029 0.000 0.899 200 E CB -0.043 29.649 29.700 -0.012 0.000 1.032 200 E HN 0.016 nan 8.360 nan 0.000 0.468 201 A N 2.272 125.079 122.820 -0.022 0.000 2.477 201 A HA 0.266 4.586 4.320 -0.000 0.000 0.246 201 A C 0.007 177.687 177.584 0.160 0.000 1.078 201 A CA 0.055 52.123 52.037 0.053 0.000 0.770 201 A CB 0.018 19.038 19.000 0.034 0.000 1.011 201 A HN 0.262 nan 8.150 nan 0.000 0.494 202 E N 0.778 121.163 120.200 0.308 0.000 7.507 202 E HA -0.084 4.266 4.350 -0.000 0.000 0.203 202 E C -1.597 175.126 176.600 0.205 0.000 0.885 202 E CA 0.249 56.765 56.400 0.194 0.000 1.679 202 E CB -1.533 28.233 29.700 0.110 0.000 0.894 202 E HN 0.651 nan 8.360 nan 0.000 0.263 203 L N 3.824 125.096 121.223 0.082 0.000 2.375 203 L HA 0.462 4.802 4.340 -0.000 0.000 0.271 203 L C 0.505 177.367 176.870 -0.014 0.000 1.107 203 L CA -1.131 53.686 54.840 -0.038 0.000 0.806 203 L CB 0.411 42.395 42.059 -0.125 0.000 1.146 203 L HN 0.435 nan 8.230 nan 0.000 0.447 204 L N 1.221 122.424 121.223 -0.034 0.000 2.421 204 L HA 0.328 4.668 4.340 -0.000 0.000 0.263 204 L C 1.119 177.977 176.870 -0.021 0.000 1.122 204 L CA 0.366 55.197 54.840 -0.015 0.000 0.804 204 L CB 1.406 43.458 42.059 -0.011 0.000 1.150 204 L HN 0.793 nan 8.230 nan 0.000 0.457 205 T N -2.164 112.386 114.554 -0.006 0.000 3.019 205 T HA 0.601 4.951 4.350 -0.000 0.000 0.247 205 T C 0.305 175.008 174.700 0.005 0.000 0.992 205 T CA 0.391 62.491 62.100 -0.001 0.000 1.036 205 T CB 0.457 69.327 68.868 0.003 0.000 1.063 205 T HN 0.594 nan 8.240 nan 0.000 0.476 206 A N 1.239 124.063 122.820 0.006 0.000 2.520 206 A HA 0.789 5.109 4.320 -0.000 0.000 0.298 206 A C -0.979 176.611 177.584 0.010 0.000 1.051 206 A CA -0.672 51.372 52.037 0.011 0.000 0.690 206 A CB 1.822 20.832 19.000 0.016 0.000 1.281 206 A HN 1.012 nan 8.150 nan 0.000 0.402 207 V N -0.649 119.269 119.914 0.006 0.000 3.188 207 V HA 0.922 5.042 4.120 -0.000 0.000 0.305 207 V C 0.038 176.139 176.094 0.012 0.000 1.232 207 V CA -0.233 62.073 62.300 0.011 0.000 1.043 207 V CB 1.222 33.047 31.823 0.004 0.000 1.068 207 V HN 1.699 nan 8.190 nan 0.000 0.439 208 S N -0.625 115.101 115.700 0.044 0.000 2.672 208 S HA 0.497 4.967 4.470 -0.000 0.000 0.276 208 S C 0.721 175.388 174.600 0.111 0.000 1.207 208 S CA 0.120 58.374 58.200 0.090 0.000 1.002 208 S CB 0.899 64.168 63.200 0.114 0.000 0.998 208 S HN 0.869 nan 8.310 nan 0.000 0.542 209 H N 0.795 119.952 119.070 0.145 0.000 2.353 209 H HA 0.076 4.632 4.556 -0.000 0.000 0.300 209 H C 2.397 177.896 175.328 0.285 0.000 1.090 209 H CA 1.862 58.070 56.048 0.266 0.000 1.327 209 H CB -0.019 29.768 29.762 0.043 0.000 1.383 209 H HN 0.380 nan 8.280 nan 0.000 0.508 210 R N 0.999 121.667 120.500 0.279 0.000 2.083 210 R HA -0.128 4.212 4.340 -0.000 0.000 0.237 210 R C 2.033 178.416 176.300 0.138 0.000 1.137 210 R CA 1.388 57.599 56.100 0.185 0.000 0.951 210 R CB -0.322 30.050 30.300 0.120 0.000 0.851 210 R HN 0.576 nan 8.270 nan 0.000 0.434 211 E N -0.075 120.192 120.200 0.112 0.000 2.130 211 E HA -0.159 4.191 4.350 -0.000 0.000 0.196 211 E C 1.983 178.611 176.600 0.048 0.000 0.998 211 E CA 1.390 57.831 56.400 0.068 0.000 0.806 211 E CB -0.020 29.712 29.700 0.053 0.000 0.738 211 E HN 0.079 nan 8.360 nan 0.000 0.459 212 V N 1.036 120.988 119.914 0.064 0.000 2.358 212 V HA -0.223 3.897 4.120 -0.000 0.000 0.246 212 V C 2.180 178.225 176.094 -0.082 0.000 1.047 212 V CA 1.210 63.482 62.300 -0.047 0.000 1.035 212 V CB -0.307 31.445 31.823 -0.118 0.000 0.658 212 V HN 0.194 nan 8.190 nan 0.000 0.452 213 L N 0.252 121.512 121.223 0.061 0.000 1.961 213 L HA -0.018 4.322 4.340 -0.000 0.000 0.209 213 L C 0.887 177.778 176.870 0.035 0.000 1.075 213 L CA 1.607 56.492 54.840 0.076 0.000 0.749 213 L CB -0.632 41.552 42.059 0.207 0.000 0.890 213 L HN 0.368 nan 8.230 nan 0.000 0.433 214 D N 1.308 121.738 120.400 0.050 0.000 2.423 214 D HA 0.187 4.827 4.640 -0.000 0.000 0.238 214 D C 0.298 176.606 176.300 0.013 0.000 1.142 214 D CA 0.167 54.186 54.000 0.031 0.000 0.884 214 D CB 0.570 41.391 40.800 0.035 0.000 1.199 214 D HN 0.241 nan 8.370 nan 0.000 0.438 215 R N 0.174 120.677 120.500 0.005 0.000 4.201 215 R HA -0.025 4.315 4.340 -0.000 0.000 0.237 215 R C 0.179 176.468 176.300 -0.018 0.000 0.241 215 R CA 0.405 56.502 56.100 -0.005 0.000 0.851 215 R CB -1.533 28.763 30.300 -0.007 0.000 1.146 215 R HN 0.683 nan 8.270 nan 0.000 0.485 216 G N 0.324 109.107 108.800 -0.028 0.000 4.988 216 G HA2 0.457 4.417 3.960 -0.000 0.000 0.227 216 G HA3 0.457 4.417 3.960 -0.000 0.000 0.227 216 G C -0.658 174.210 174.900 -0.055 0.000 0.955 216 G CA -0.480 44.595 45.100 -0.043 0.000 0.784 216 G HN 0.088 nan 8.290 nan 0.000 0.537 217 L N 0.270 121.447 121.223 -0.077 0.000 2.473 217 L HA 0.423 4.763 4.340 -0.000 0.000 0.265 217 L C 1.050 177.848 176.870 -0.121 0.000 1.243 217 L CA 0.386 55.178 54.840 -0.079 0.000 0.822 217 L CB 0.424 42.426 42.059 -0.095 0.000 1.101 217 L HN 0.239 nan 8.230 nan 0.000 0.507 218 R N 0.479 120.927 120.500 -0.085 0.000 2.513 218 R HA 0.397 4.737 4.340 -0.000 0.000 0.283 218 R C -0.463 175.796 176.300 -0.069 0.000 1.535 218 R CA -0.098 55.961 56.100 -0.070 0.000 1.315 218 R CB 0.759 31.061 30.300 0.003 0.000 1.163 218 R HN 0.542 nan 8.270 nan 0.000 0.573 219 V N 1.208 121.049 119.914 -0.122 0.000 2.743 219 V HA 0.450 4.570 4.120 -0.000 0.000 0.237 219 V C 0.605 176.707 176.094 0.014 0.000 1.113 219 V CA 1.177 63.446 62.300 -0.051 0.000 1.141 219 V CB 0.781 32.579 31.823 -0.042 0.000 0.873 219 V HN 0.676 nan 8.190 nan 0.000 0.486 220 A N 0.128 122.964 122.820 0.027 0.000 2.567 220 A HA 0.593 4.913 4.320 -0.000 0.000 0.289 220 A C -1.376 176.245 177.584 0.061 0.000 1.177 220 A CA -0.282 51.800 52.037 0.076 0.000 0.694 220 A CB 0.830 19.918 19.000 0.147 0.000 1.292 220 A HN 0.353 nan 8.150 nan 0.000 0.425 221 D N 0.141 120.587 120.400 0.077 0.000 2.361 221 D HA 0.348 4.988 4.640 -0.000 0.000 0.239 221 D C 1.233 177.600 176.300 0.111 0.000 1.200 221 D CA 0.274 54.317 54.000 0.071 0.000 0.915 221 D CB 1.175 42.014 40.800 0.067 0.000 1.170 221 D HN 0.616 nan 8.370 nan 0.000 0.444 222 A N 1.727 124.602 122.820 0.092 0.000 1.865 222 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 222 A C 2.258 179.941 177.584 0.165 0.000 1.191 222 A CA 2.487 54.596 52.037 0.119 0.000 0.623 222 A CB -1.242 17.805 19.000 0.079 0.000 0.826 222 A HN 0.746 nan 8.150 nan 0.000 0.444 223 T N 0.475 115.114 114.554 0.141 0.000 2.635 223 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 223 T C 2.197 176.993 174.700 0.161 0.000 1.040 223 T CA 1.986 64.181 62.100 0.159 0.000 1.156 223 T CB -0.578 68.409 68.868 0.199 0.000 0.863 223 T HN 0.635 nan 8.240 nan 0.000 0.430 224 A N 0.557 123.474 122.820 0.161 0.000 1.972 224 A HA 0.015 4.335 4.320 -0.000 0.000 0.219 224 A C 2.005 179.683 177.584 0.156 0.000 1.169 224 A CA 1.157 53.273 52.037 0.132 0.000 0.635 224 A CB -0.879 18.194 19.000 0.121 0.000 0.810 224 A HN 0.487 nan 8.150 nan 0.000 0.446 225 F N 1.311 121.298 119.950 0.060 0.000 2.259 225 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 225 F C 2.465 178.311 175.800 0.078 0.000 1.088 225 F CA 1.472 59.516 58.000 0.073 0.000 1.358 225 F CB -0.147 38.894 39.000 0.068 0.000 1.040 225 F HN 0.213 nan 8.300 nan 0.000 0.505 226 S N 1.067 116.836 115.700 0.116 0.000 2.348 226 S HA -0.203 4.267 4.470 -0.000 0.000 0.221 226 S C 2.175 176.735 174.600 -0.067 0.000 1.033 226 S CA 1.451 59.662 58.200 0.018 0.000 1.010 226 S CB -0.830 62.417 63.200 0.078 0.000 0.891 226 S HN 0.391 nan 8.310 nan 0.000 0.442 227 L N 0.866 122.071 121.223 -0.030 0.000 1.997 227 L HA -0.268 4.072 4.340 -0.000 0.000 0.216 227 L C 2.655 179.460 176.870 -0.108 0.000 1.074 227 L CA 1.451 56.258 54.840 -0.055 0.000 0.763 227 L CB -0.639 41.397 42.059 -0.039 0.000 0.890 227 L HN 0.455 nan 8.230 nan 0.000 0.434 228 C N -1.132 118.084 119.300 -0.141 0.000 2.453 228 C HA -0.217 4.243 4.460 -0.000 0.000 0.277 228 C C 2.780 177.590 174.990 -0.299 0.000 1.262 228 C CA 0.999 59.916 59.018 -0.167 0.000 1.718 228 C CB -0.517 27.154 27.740 -0.116 0.000 2.031 228 C HN 0.572 nan 8.230 nan 0.000 0.480 229 M N 1.366 120.700 119.600 -0.443 0.000 2.086 229 M HA -0.168 4.312 4.480 -0.000 0.000 0.261 229 M C 1.338 177.423 176.300 -0.358 0.000 1.067 229 M CA 2.063 57.032 55.300 -0.552 0.000 1.116 229 M CB -0.411 31.912 32.600 -0.462 0.000 1.348 229 M HN 0.231 nan 8.290 nan 0.000 0.407 230 D N 0.464 120.732 120.400 -0.219 0.000 2.351 230 D HA -0.081 4.559 4.640 -0.000 0.000 0.216 230 D C 0.793 177.011 176.300 -0.136 0.000 0.968 230 D CA 0.868 54.783 54.000 -0.142 0.000 0.899 230 D CB -0.239 40.510 40.800 -0.086 0.000 0.907 230 D HN 0.486 nan 8.370 nan 0.000 0.514 231 N N -0.649 117.955 118.700 -0.161 0.000 2.200 231 N HA 0.132 4.872 4.740 -0.000 0.000 0.224 231 N C 0.845 176.269 175.510 -0.143 0.000 1.179 231 N CA 0.388 53.364 53.050 -0.124 0.000 0.877 231 N CB 1.434 39.866 38.487 -0.092 0.000 1.072 231 N HN 0.097 nan 8.380 nan 0.000 0.519 232 G N 1.985 110.644 108.800 -0.234 0.000 2.225 232 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.267 232 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.267 232 G C 0.131 174.947 174.900 -0.139 0.000 1.024 232 G CA 0.548 45.503 45.100 -0.242 0.000 0.784 232 G HN 0.294 nan 8.290 nan 0.000 0.507 233 M N 2.047 121.575 119.600 -0.120 0.000 2.146 233 M HA 0.508 4.988 4.480 -0.000 0.000 0.352 233 M C -1.918 174.455 176.300 0.122 0.000 1.343 233 M CA -3.009 52.285 55.300 -0.010 0.000 1.115 233 M CB 0.793 33.376 32.600 -0.028 0.000 1.657 233 M HN 0.037 nan 8.290 nan 0.000 0.471 234 P HA 0.329 nan 4.420 nan 0.000 0.277 234 P C -1.134 176.193 177.300 0.045 0.000 1.240 234 P CA 0.006 63.182 63.100 0.127 0.000 0.798 234 P CB 0.611 32.369 31.700 0.096 0.000 0.979 235 I N 2.227 122.812 120.570 0.026 0.000 2.498 235 I HA 0.335 4.505 4.170 -0.000 0.000 0.290 235 I C -0.561 175.562 176.117 0.010 0.000 1.032 235 I CA -1.056 60.258 61.300 0.024 0.000 1.073 235 I CB 2.108 40.155 38.000 0.079 0.000 1.251 235 I HN 0.111 nan 8.210 nan 0.000 0.426 236 L N 8.310 129.535 121.223 0.004 0.000 2.342 236 L HA 0.572 4.912 4.340 -0.000 0.000 0.276 236 L C -0.949 175.998 176.870 0.128 0.000 0.997 236 L CA -0.553 54.299 54.840 0.020 0.000 0.838 236 L CB 1.594 43.612 42.059 -0.069 0.000 1.224 236 L HN 0.316 nan 8.230 nan 0.000 0.416 237 V N 7.204 127.194 119.914 0.127 0.000 2.383 237 V HA 0.605 4.725 4.120 -0.000 0.000 0.275 237 V C -0.089 176.144 176.094 0.231 0.000 1.036 237 V CA -0.210 62.182 62.300 0.153 0.000 0.889 237 V CB 0.479 32.329 31.823 0.046 0.000 0.985 237 V HN 0.753 nan 8.190 nan 0.000 0.459 238 F N 2.693 122.622 119.950 -0.035 0.000 2.741 238 F HA 0.635 5.162 4.527 -0.000 0.000 0.313 238 F C -1.067 174.714 175.800 -0.032 0.000 1.153 238 F CA -1.259 56.720 58.000 -0.035 0.000 0.931 238 F CB 2.004 40.992 39.000 -0.020 0.000 1.335 238 F HN 0.325 nan 8.300 nan 0.000 0.460 239 N N 2.374 120.878 118.700 -0.326 0.000 2.485 239 N HA 0.240 4.980 4.740 -0.000 0.000 0.243 239 N C 0.049 175.305 175.510 -0.424 0.000 0.987 239 N CA -0.614 52.206 53.050 -0.384 0.000 0.940 239 N CB 1.498 39.897 38.487 -0.148 0.000 1.122 239 N HN 0.877 nan 8.380 nan 0.000 0.509 240 L N 4.378 125.214 121.223 -0.646 0.000 2.141 240 L HA 0.131 4.471 4.340 -0.000 0.000 0.209 240 L C 1.353 178.147 176.870 -0.126 0.000 1.094 240 L CA 1.595 56.228 54.840 -0.345 0.000 0.763 240 L CB -0.227 41.634 42.059 -0.329 0.000 0.908 240 L HN 0.701 nan 8.230 nan 0.000 0.437 241 L N -0.590 120.544 121.223 -0.148 0.000 2.552 241 L HA 0.005 4.345 4.340 -0.000 0.000 0.227 241 L C 0.547 177.379 176.870 -0.063 0.000 1.146 241 L CA 0.437 55.215 54.840 -0.103 0.000 0.858 241 L CB -1.020 40.971 42.059 -0.113 0.000 0.969 241 L HN 0.375 nan 8.230 nan 0.000 0.451 242 T N -3.175 111.356 114.554 -0.039 0.000 2.743 242 T HA 0.259 4.609 4.350 -0.000 0.000 0.293 242 T C -0.201 174.506 174.700 0.011 0.000 0.945 242 T CA -0.928 61.165 62.100 -0.012 0.000 1.030 242 T CB 1.095 69.963 68.868 0.000 0.000 0.912 242 T HN -0.110 nan 8.240 nan 0.000 0.483 243 D N 2.139 122.541 120.400 0.003 0.000 2.488 243 D HA 0.413 5.052 4.640 -0.000 0.000 0.238 243 D C 1.582 177.897 176.300 0.026 0.000 1.138 243 D CA 1.615 55.620 54.000 0.010 0.000 0.873 243 D CB 0.134 40.933 40.800 -0.002 0.000 1.183 243 D HN 0.989 nan 8.370 nan 0.000 0.458 244 G N 2.384 111.205 108.800 0.035 0.000 2.225 244 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.254 244 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.254 244 G C 1.240 176.176 174.900 0.060 0.000 0.988 244 G CA 0.316 45.439 45.100 0.039 0.000 0.625 244 G HN 0.577 nan 8.290 nan 0.000 0.527 245 N N -0.027 118.733 118.700 0.100 0.000 2.120 245 N HA -0.028 4.712 4.740 -0.000 0.000 0.188 245 N C 2.277 177.875 175.510 0.146 0.000 1.024 245 N CA 1.456 54.602 53.050 0.160 0.000 0.852 245 N CB -0.040 38.607 38.487 0.266 0.000 1.003 245 N HN 0.599 nan 8.380 nan 0.000 0.424 246 I N 1.223 121.920 120.570 0.211 0.000 2.226 246 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 246 I C 2.282 178.388 176.117 -0.018 0.000 1.100 246 I CA 0.840 62.186 61.300 0.076 0.000 1.374 246 I CB -0.066 38.048 38.000 0.191 0.000 1.057 246 I HN 0.043 nan 8.210 nan 0.000 0.413 247 A N 0.581 123.414 122.820 0.022 0.000 1.908 247 A HA -0.264 4.056 4.320 -0.000 0.000 0.218 247 A C 2.218 179.798 177.584 -0.007 0.000 1.181 247 A CA 1.757 53.800 52.037 0.010 0.000 0.627 247 A CB -0.571 18.439 19.000 0.018 0.000 0.818 247 A HN 0.343 nan 8.150 nan 0.000 0.445 248 R N -0.045 120.449 120.500 -0.010 0.000 2.080 248 R HA -0.084 4.256 4.340 -0.000 0.000 0.236 248 R C 2.439 178.713 176.300 -0.045 0.000 1.137 248 R CA 1.766 57.854 56.100 -0.020 0.000 0.943 248 R CB -1.072 29.223 30.300 -0.008 0.000 0.846 248 R HN 0.522 nan 8.270 nan 0.000 0.431 249 A N 0.227 122.979 122.820 -0.113 0.000 1.865 249 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 249 A C 2.272 179.872 177.584 0.026 0.000 1.191 249 A CA 2.237 54.179 52.037 -0.158 0.000 0.623 249 A CB -1.149 17.536 19.000 -0.525 0.000 0.826 249 A HN 0.251 nan 8.150 nan 0.000 0.444 250 V N -2.045 117.883 119.914 0.025 0.000 2.594 250 V HA -0.177 3.942 4.120 -0.000 0.000 0.253 250 V C 2.098 178.248 176.094 0.092 0.000 1.069 250 V CA 2.092 64.492 62.300 0.166 0.000 1.082 250 V CB -0.974 30.899 31.823 0.084 0.000 0.680 250 V HN 0.513 nan 8.190 nan 0.000 0.469 251 R N 1.042 121.547 120.500 0.009 0.000 2.189 251 R HA 0.254 4.594 4.340 -0.000 0.000 0.218 251 R C 1.850 178.089 176.300 -0.101 0.000 1.074 251 R CA 0.919 56.994 56.100 -0.041 0.000 0.991 251 R CB -0.198 30.085 30.300 -0.028 0.000 0.883 251 R HN 0.771 nan 8.270 nan 0.000 0.457 252 G N 0.834 109.574 108.800 -0.101 0.000 2.168 252 G HA2 -0.218 3.741 3.960 -0.000 0.000 0.197 252 G HA3 -0.218 3.741 3.960 -0.000 0.000 0.197 252 G C -0.271 174.586 174.900 -0.072 0.000 0.997 252 G CA -0.421 44.589 45.100 -0.150 0.000 0.658 252 G HN 0.311 nan 8.290 nan 0.000 0.513 253 E N 0.624 120.799 120.200 -0.043 0.000 2.422 253 E HA 0.470 4.820 4.350 -0.000 0.000 0.260 253 E C 0.813 177.404 176.600 -0.015 0.000 1.108 253 E CA 0.403 56.787 56.400 -0.027 0.000 0.943 253 E CB 0.304 29.993 29.700 -0.019 0.000 0.961 253 E HN 0.499 nan 8.360 nan 0.000 0.443 254 K N 3.142 123.537 120.400 -0.009 0.000 2.278 254 K HA 0.220 4.540 4.320 -0.000 0.000 0.289 254 K C -0.430 176.172 176.600 0.005 0.000 1.080 254 K CA 0.161 56.447 56.287 -0.001 0.000 0.934 254 K CB -0.237 32.263 32.500 -0.000 0.000 1.093 254 K HN 0.281 nan 8.250 nan 0.000 0.459 255 I N 2.036 122.610 120.570 0.007 0.000 2.610 255 I HA 0.577 4.747 4.170 -0.000 0.000 0.289 255 I C 0.875 177.013 176.117 0.035 0.000 1.163 255 I CA 0.080 61.391 61.300 0.019 0.000 1.044 255 I CB 1.096 39.095 38.000 -0.001 0.000 1.251 255 I HN 1.004 nan 8.210 nan 0.000 0.424 256 G N 5.786 114.620 108.800 0.057 0.000 2.562 256 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.250 256 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.250 256 G C -0.292 174.623 174.900 0.025 0.000 1.269 256 G CA -0.295 44.845 45.100 0.067 0.000 0.919 256 G HN 0.573 nan 8.290 nan 0.000 0.574 257 T N 0.619 115.186 114.554 0.022 0.000 2.807 257 T HA 0.555 4.905 4.350 -0.000 0.000 0.279 257 T C -0.533 174.176 174.700 0.016 0.000 0.993 257 T CA -0.137 61.966 62.100 0.004 0.000 0.970 257 T CB 1.648 70.503 68.868 -0.021 0.000 0.950 257 T HN 1.053 nan 8.240 nan 0.000 0.441 258 L N 5.248 126.479 121.223 0.014 0.000 2.298 258 L HA 0.661 5.001 4.340 -0.000 0.000 0.284 258 L C -1.026 175.844 176.870 -0.001 0.000 1.013 258 L CA -0.523 54.329 54.840 0.020 0.000 0.824 258 L CB 1.082 43.168 42.059 0.045 0.000 1.221 258 L HN 0.427 nan 8.230 nan 0.000 0.418 259 V N 4.025 123.918 119.914 -0.034 0.000 2.347 259 V HA 0.714 4.834 4.120 -0.000 0.000 0.280 259 V C 0.125 176.127 176.094 -0.155 0.000 1.021 259 V CA -0.160 62.059 62.300 -0.134 0.000 0.847 259 V CB 1.046 32.746 31.823 -0.205 0.000 0.990 259 V HN 0.893 nan 8.190 nan 0.000 0.444 260 T N 0.683 115.216 114.554 -0.035 0.000 2.916 260 T HA 0.709 5.059 4.350 -0.000 0.000 0.305 260 T C -0.407 174.454 174.700 0.268 0.000 1.119 260 T CA -0.609 61.594 62.100 0.172 0.000 1.008 260 T CB 2.171 71.111 68.868 0.120 0.000 1.129 260 T HN 0.448 nan 8.240 nan 0.000 0.480 261 T N 0.000 114.744 114.554 0.316 0.000 3.816 261 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 261 T CA 0.000 62.211 62.100 0.185 0.000 1.349 261 T CB 0.000 68.918 68.868 0.084 0.000 0.612 261 T HN 0.000 nan 8.240 nan 0.000 0.658