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 2bm5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MQQWVDCEFT GRDFRDEDLS RLHTERAMFS ECDFSGVNLA ESQHRGSAFR DATA SEQUENCE NCTFERTTLW HSTFAQCSML GSVFVACRLR PLTLDDVDFT LAVLGGNDLR DATA SEQUENCE GLNLTGCRLR ETSLVDTDLR KCVLRGADLS GARTTGARLD DADLRGATVD DATA SEQUENCE PVLWRTASLV GARVDVDQAV AFAAAHGLCL A 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 0.000 176.319 176.300 0.031 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.578 32.600 -0.037 0.000 1.302 2 Q N 1.939 121.730 119.800 -0.016 0.000 2.444 2 Q HA 0.479 4.819 4.340 -0.000 0.000 0.251 2 Q C -1.636 174.301 176.000 -0.105 0.000 0.939 2 Q CA 0.058 55.862 55.803 0.002 0.000 0.740 2 Q CB 1.721 30.402 28.738 -0.094 0.000 1.308 2 Q HN 0.267 nan 8.270 nan 0.000 0.461 3 Q N 3.439 123.294 119.800 0.092 0.000 2.414 3 Q HA 0.462 4.802 4.340 -0.000 0.000 0.256 3 Q C -1.966 174.300 176.000 0.443 0.000 0.974 3 Q CA -0.253 55.630 55.803 0.134 0.000 0.723 3 Q CB 0.786 29.574 28.738 0.083 0.000 1.281 3 Q HN 0.416 nan 8.270 nan 0.000 0.470 4 W N 4.301 125.707 121.300 0.176 0.000 2.294 4 W HA 0.636 5.296 4.660 -0.000 0.000 0.314 4 W C -0.842 175.784 176.519 0.178 0.000 1.044 4 W CA -1.135 56.334 57.345 0.206 0.000 1.284 4 W CB 0.792 30.431 29.460 0.298 0.000 1.231 4 W HN 0.318 nan 8.180 nan 0.000 0.419 5 V N 3.699 123.814 119.914 0.335 0.000 2.555 5 V HA 0.246 4.366 4.120 -0.000 0.000 0.302 5 V C 0.259 176.424 176.094 0.119 0.000 1.038 5 V CA -1.044 61.375 62.300 0.198 0.000 0.887 5 V CB 1.850 33.760 31.823 0.145 0.000 0.991 5 V HN 0.572 nan 8.190 nan 0.000 0.434 6 D N 1.301 121.748 120.400 0.078 0.000 2.733 6 D HA -0.189 4.451 4.640 -0.000 0.000 0.232 6 D C 0.106 176.379 176.300 -0.046 0.000 1.161 6 D CA 0.732 54.741 54.000 0.014 0.000 0.653 6 D CB -0.695 40.112 40.800 0.011 0.000 1.052 6 D HN 0.580 nan 8.370 nan 0.000 0.424 7 C N 0.147 119.408 119.300 -0.066 0.000 2.349 7 C HA 0.623 5.083 4.460 -0.000 0.000 0.361 7 C C 0.795 175.520 174.990 -0.443 0.000 1.189 7 C CA -0.622 58.241 59.018 -0.257 0.000 2.155 7 C CB 1.997 29.648 27.740 -0.150 0.000 2.336 7 C HN 0.283 nan 8.230 nan 0.000 0.540 8 E N 0.310 120.063 120.200 -0.745 0.000 2.260 8 E HA 0.575 4.925 4.350 -0.000 0.000 0.266 8 E C -1.937 174.074 176.600 -0.982 0.000 0.887 8 E CA -0.282 55.736 56.400 -0.636 0.000 0.777 8 E CB 0.838 30.322 29.700 -0.360 0.000 1.205 8 E HN 0.514 nan 8.360 nan 0.000 0.414 9 F N 2.181 121.997 119.950 -0.224 0.000 2.460 9 F HA 0.385 4.912 4.527 -0.000 0.000 0.341 9 F C -0.098 175.703 175.800 0.001 0.000 1.130 9 F CA -0.540 57.407 58.000 -0.089 0.000 0.962 9 F CB 2.294 41.313 39.000 0.033 0.000 1.171 9 F HN 0.162 nan 8.300 nan 0.000 0.436 10 T N 1.487 116.093 114.554 0.086 0.000 2.807 10 T HA 0.517 4.867 4.350 -0.000 0.000 0.279 10 T C 0.615 175.346 174.700 0.053 0.000 0.993 10 T CA -0.356 61.784 62.100 0.066 0.000 0.970 10 T CB 1.540 70.409 68.868 0.003 0.000 0.950 10 T HN 0.982 nan 8.240 nan 0.000 0.441 11 G N 2.931 111.763 108.800 0.052 0.000 2.258 11 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.274 11 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.274 11 G C 0.147 175.026 174.900 -0.035 0.000 1.021 11 G CA -0.191 44.913 45.100 0.007 0.000 0.798 11 G HN 0.544 nan 8.290 nan 0.000 0.507 12 R N 0.162 120.644 120.500 -0.030 0.000 2.459 12 R HA 0.485 4.825 4.340 -0.000 0.000 0.281 12 R C -0.443 175.654 176.300 -0.339 0.000 1.050 12 R CA -1.053 54.911 56.100 -0.226 0.000 1.055 12 R CB 0.931 31.016 30.300 -0.357 0.000 1.045 12 R HN 0.314 nan 8.270 nan 0.000 0.495 13 D N 1.393 121.531 120.400 -0.436 0.000 2.392 13 D HA 0.191 4.831 4.640 -0.000 0.000 0.228 13 D C -0.636 175.409 176.300 -0.426 0.000 1.074 13 D CA -0.403 53.404 54.000 -0.322 0.000 0.838 13 D CB 0.211 40.891 40.800 -0.200 0.000 1.067 13 D HN 0.339 nan 8.370 nan 0.000 0.511 14 F N 1.931 121.745 119.950 -0.226 0.000 2.735 14 F HA 0.322 4.849 4.527 -0.000 0.000 0.304 14 F C 1.110 176.852 175.800 -0.097 0.000 1.119 14 F CA -0.701 57.199 58.000 -0.165 0.000 1.280 14 F CB 0.168 38.995 39.000 -0.287 0.000 0.994 14 F HN 0.066 nan 8.300 nan 0.000 0.520 15 R N 1.845 122.368 120.500 0.038 0.000 2.485 15 R HA -0.112 4.228 4.340 -0.000 0.000 0.304 15 R C 0.313 176.653 176.300 0.065 0.000 0.934 15 R CA 0.963 57.085 56.100 0.035 0.000 1.102 15 R CB -0.198 30.100 30.300 -0.004 0.000 0.906 15 R HN 0.386 nan 8.270 nan 0.000 0.407 16 D N 1.074 121.520 120.400 0.077 0.000 3.039 16 D HA -0.195 4.445 4.640 -0.000 0.000 0.222 16 D C -0.518 175.839 176.300 0.095 0.000 1.179 16 D CA 1.269 55.315 54.000 0.076 0.000 0.880 16 D CB -0.377 40.454 40.800 0.052 0.000 1.115 16 D HN 0.657 nan 8.370 nan 0.000 0.416 17 E N 0.600 120.881 120.200 0.136 0.000 2.373 17 E HA 0.160 4.510 4.350 -0.000 0.000 0.263 17 E C 0.146 176.825 176.600 0.132 0.000 1.073 17 E CA -0.409 56.081 56.400 0.150 0.000 0.894 17 E CB 0.737 30.575 29.700 0.230 0.000 1.008 17 E HN -0.018 nan 8.360 nan 0.000 0.420 18 D N 2.772 123.242 120.400 0.117 0.000 2.411 18 D HA 0.102 4.742 4.640 -0.000 0.000 0.225 18 D C -0.349 176.007 176.300 0.093 0.000 1.156 18 D CA -0.066 53.991 54.000 0.096 0.000 0.874 18 D CB 0.244 41.094 40.800 0.083 0.000 1.034 18 D HN 0.317 nan 8.370 nan 0.000 0.502 19 L N 2.825 124.092 121.223 0.073 0.000 3.017 19 L HA 0.143 4.483 4.340 -0.000 0.000 0.255 19 L C 0.744 177.608 176.870 -0.010 0.000 1.247 19 L CA -0.453 54.398 54.840 0.018 0.000 1.038 19 L CB 0.007 42.062 42.059 -0.008 0.000 1.380 19 L HN 0.278 nan 8.230 nan 0.000 0.548 20 S N -0.096 115.622 115.700 0.029 0.000 2.560 20 S HA 0.176 4.645 4.470 -0.000 0.000 0.284 20 S C 1.019 175.621 174.600 0.004 0.000 1.327 20 S CA -0.339 57.882 58.200 0.035 0.000 1.055 20 S CB 1.112 64.355 63.200 0.073 0.000 0.868 20 S HN 0.552 nan 8.310 nan 0.000 0.506 21 R N -1.400 119.098 120.500 -0.003 0.000 3.989 21 R HA -0.172 4.168 4.340 -0.000 0.000 0.377 21 R C -0.161 176.144 176.300 0.009 0.000 1.158 21 R CA 0.738 56.841 56.100 0.005 0.000 1.035 21 R CB -1.854 28.460 30.300 0.024 0.000 1.557 21 R HN 0.728 nan 8.270 nan 0.000 0.551 22 L N 1.465 122.626 121.223 -0.103 0.000 2.490 22 L HA 0.162 4.502 4.340 -0.000 0.000 0.274 22 L C -0.221 176.516 176.870 -0.222 0.000 1.201 22 L CA 0.555 55.262 54.840 -0.221 0.000 0.869 22 L CB 0.420 42.265 42.059 -0.357 0.000 1.123 22 L HN 0.037 nan 8.230 nan 0.000 0.484 23 H N 2.218 121.062 119.070 -0.376 0.000 2.481 23 H HA 0.645 5.201 4.556 -0.000 0.000 0.333 23 H C -0.250 174.956 175.328 -0.204 0.000 1.066 23 H CA -0.090 55.768 56.048 -0.317 0.000 1.209 23 H CB 1.445 31.098 29.762 -0.181 0.000 1.445 23 H HN 0.797 nan 8.280 nan 0.000 0.488 24 T N 0.741 115.262 114.554 -0.055 0.000 2.893 24 T HA 0.660 5.010 4.350 -0.000 0.000 0.291 24 T C -0.445 174.366 174.700 0.186 0.000 1.028 24 T CA -1.063 61.168 62.100 0.217 0.000 0.995 24 T CB 2.088 71.270 68.868 0.523 0.000 1.051 24 T HN 0.560 nan 8.240 nan 0.000 0.470 25 E N 0.973 121.298 120.200 0.209 0.000 2.281 25 E HA 0.367 4.717 4.350 -0.000 0.000 0.266 25 E C -0.562 176.124 176.600 0.144 0.000 0.893 25 E CA -0.881 55.610 56.400 0.152 0.000 0.798 25 E CB 1.582 31.352 29.700 0.117 0.000 1.245 25 E HN 0.785 nan 8.360 nan 0.000 0.410 26 R N 0.208 120.785 120.500 0.128 0.000 3.516 26 R HA -0.219 4.121 4.340 -0.000 0.000 0.271 26 R C -0.406 175.936 176.300 0.071 0.000 1.098 26 R CA 0.713 56.866 56.100 0.088 0.000 0.732 26 R CB -1.718 28.618 30.300 0.060 0.000 1.152 26 R HN 0.418 nan 8.270 nan 0.000 0.455 27 A N 0.727 123.616 122.820 0.115 0.000 2.309 27 A HA 0.573 4.893 4.320 -0.000 0.000 0.298 27 A C 0.180 177.707 177.584 -0.095 0.000 1.165 27 A CA -0.408 51.650 52.037 0.034 0.000 0.821 27 A CB 0.851 19.983 19.000 0.220 0.000 1.102 27 A HN 0.180 nan 8.150 nan 0.000 0.500 28 M N 3.547 123.010 119.600 -0.229 0.000 2.066 28 M HA 0.521 5.001 4.480 -0.000 0.000 0.340 28 M C -2.017 174.143 176.300 -0.235 0.000 1.053 28 M CA -1.659 53.540 55.300 -0.168 0.000 0.983 28 M CB -0.396 32.131 32.600 -0.121 0.000 1.520 28 M HN 0.470 nan 8.290 nan 0.000 0.428 29 F N 2.314 122.241 119.950 -0.039 0.000 2.375 29 F HA 0.478 5.005 4.527 -0.000 0.000 0.361 29 F C 0.513 176.390 175.800 0.129 0.000 1.117 29 F CA -0.436 57.648 58.000 0.140 0.000 1.037 29 F CB 1.599 40.708 39.000 0.182 0.000 1.192 29 F HN 0.523 nan 8.300 nan 0.000 0.452 30 S N 2.502 118.356 115.700 0.256 0.000 2.478 30 S HA 0.416 4.886 4.470 -0.000 0.000 0.312 30 S C -0.123 174.572 174.600 0.158 0.000 1.094 30 S CA -0.440 57.865 58.200 0.175 0.000 1.081 30 S CB 0.466 63.721 63.200 0.093 0.000 1.007 30 S HN 0.751 nan 8.310 nan 0.000 0.475 31 E N 1.217 121.497 120.200 0.133 0.000 2.440 31 E HA -0.189 4.160 4.350 -0.000 0.000 0.246 31 E C -0.500 176.140 176.600 0.065 0.000 1.165 31 E CA 0.631 57.079 56.400 0.080 0.000 0.726 31 E CB -2.431 27.298 29.700 0.049 0.000 1.271 31 E HN 0.563 nan 8.360 nan 0.000 0.397 32 C N 0.604 119.966 119.300 0.104 0.000 2.398 32 C HA 0.387 4.847 4.460 -0.000 0.000 0.364 32 C C 0.603 175.493 174.990 -0.166 0.000 1.219 32 C CA -0.837 58.189 59.018 0.012 0.000 2.312 32 C CB 0.922 28.747 27.740 0.142 0.000 2.428 32 C HN 0.304 nan 8.230 nan 0.000 0.564 33 D N 0.232 120.496 120.400 -0.227 0.000 2.373 33 D HA 0.370 5.009 4.640 -0.000 0.000 0.227 33 D C -0.481 175.625 176.300 -0.323 0.000 1.091 33 D CA -0.360 53.509 54.000 -0.218 0.000 0.840 33 D CB 0.361 41.086 40.800 -0.125 0.000 1.060 33 D HN 0.429 nan 8.370 nan 0.000 0.502 34 F N 1.166 121.000 119.950 -0.193 0.000 2.668 34 F HA 0.196 4.723 4.527 -0.000 0.000 0.301 34 F C 1.028 176.765 175.800 -0.105 0.000 1.106 34 F CA -0.419 57.465 58.000 -0.194 0.000 1.289 34 F CB 0.208 38.890 39.000 -0.531 0.000 1.006 34 F HN 0.103 nan 8.300 nan 0.000 0.535 35 S N 0.422 116.141 115.700 0.033 0.000 2.546 35 S HA 0.316 4.786 4.470 -0.000 0.000 0.290 35 S C 1.421 176.057 174.600 0.060 0.000 1.290 35 S CA 0.678 58.903 58.200 0.041 0.000 1.069 35 S CB 0.366 63.572 63.200 0.010 0.000 0.846 35 S HN 0.770 nan 8.310 nan 0.000 0.495 36 G N 1.773 110.608 108.800 0.057 0.000 2.189 36 G HA2 -0.284 3.675 3.960 -0.000 0.000 0.267 36 G HA3 -0.284 3.675 3.960 -0.000 0.000 0.267 36 G C 0.280 175.218 174.900 0.064 0.000 0.975 36 G CA 0.223 45.352 45.100 0.047 0.000 0.644 36 G HN 0.736 nan 8.290 nan 0.000 0.537 37 V N 1.049 121.025 119.914 0.104 0.000 2.872 37 V HA 0.252 4.372 4.120 -0.000 0.000 0.307 37 V C 0.812 176.949 176.094 0.072 0.000 1.072 37 V CA 0.248 62.624 62.300 0.126 0.000 1.148 37 V CB 1.429 33.391 31.823 0.231 0.000 0.954 37 V HN 0.473 nan 8.190 nan 0.000 0.490 38 N N 4.349 123.091 118.700 0.070 0.000 2.485 38 N HA 0.222 4.962 4.740 -0.000 0.000 0.243 38 N C -0.392 175.147 175.510 0.048 0.000 0.987 38 N CA -0.408 52.671 53.050 0.049 0.000 0.940 38 N CB 1.083 39.615 38.487 0.075 0.000 1.122 38 N HN 0.449 nan 8.380 nan 0.000 0.509 39 L N 2.429 123.664 121.223 0.021 0.000 3.066 39 L HA 0.475 4.815 4.340 -0.000 0.000 0.265 39 L C 0.379 177.287 176.870 0.065 0.000 1.232 39 L CA -0.403 54.446 54.840 0.016 0.000 1.031 39 L CB -0.864 41.173 42.059 -0.036 0.000 1.379 39 L HN 0.575 nan 8.230 nan 0.000 0.563 40 A N 0.017 122.921 122.820 0.139 0.000 2.555 40 A HA 0.137 4.456 4.320 -0.000 0.000 0.233 40 A C 1.037 178.737 177.584 0.193 0.000 1.060 40 A CA 0.298 52.520 52.037 0.308 0.000 0.759 40 A CB -0.126 19.194 19.000 0.533 0.000 0.995 40 A HN 0.583 nan 8.150 nan 0.000 0.506 41 E N -0.277 120.055 120.200 0.219 0.000 2.660 41 E HA -0.234 4.115 4.350 -0.000 0.000 0.260 41 E C 0.382 176.958 176.600 -0.040 0.000 1.122 41 E CA 0.680 57.135 56.400 0.093 0.000 0.755 41 E CB -2.336 27.402 29.700 0.063 0.000 1.345 41 E HN 0.930 nan 8.360 nan 0.000 0.421 42 S N -0.063 115.585 115.700 -0.086 0.000 2.624 42 S HA 0.426 4.896 4.470 -0.000 0.000 0.263 42 S C 0.101 174.366 174.600 -0.558 0.000 1.287 42 S CA -0.574 57.456 58.200 -0.282 0.000 0.990 42 S CB 1.838 64.962 63.200 -0.127 0.000 0.950 42 S HN 0.246 nan 8.310 nan 0.000 0.561 43 Q N 0.646 119.841 119.800 -1.009 0.000 2.285 43 Q HA 0.415 4.755 4.340 -0.000 0.000 0.269 43 Q C -1.416 173.870 176.000 -1.191 0.000 1.030 43 Q CA -0.562 54.657 55.803 -0.974 0.000 0.788 43 Q CB 1.878 30.052 28.738 -0.939 0.000 1.266 43 Q HN 0.786 nan 8.270 nan 0.000 0.438 44 H N 1.491 120.296 119.070 -0.440 0.000 2.771 44 H HA 0.486 5.042 4.556 -0.000 0.000 0.361 44 H C -1.055 174.237 175.328 -0.060 0.000 1.108 44 H CA -0.653 55.274 56.048 -0.201 0.000 1.201 44 H CB 2.458 32.115 29.762 -0.175 0.000 1.681 44 H HN 0.438 nan 8.280 nan 0.000 0.534 45 R N 0.756 121.326 120.500 0.116 0.000 2.532 45 R HA 0.408 4.747 4.340 -0.000 0.000 0.297 45 R C 0.378 176.757 176.300 0.133 0.000 0.984 45 R CA 0.206 56.370 56.100 0.108 0.000 0.884 45 R CB 1.126 31.458 30.300 0.054 0.000 1.182 45 R HN 0.988 nan 8.270 nan 0.000 0.442 46 G N 1.878 110.756 108.800 0.131 0.000 2.155 46 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 46 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 46 G C -0.250 174.730 174.900 0.133 0.000 0.983 46 G CA 0.637 45.804 45.100 0.112 0.000 0.676 46 G HN 0.570 nan 8.290 nan 0.000 0.528 47 S N -0.345 115.477 115.700 0.203 0.000 2.672 47 S HA 0.837 5.306 4.470 -0.000 0.000 0.276 47 S C 0.388 175.100 174.600 0.187 0.000 1.207 47 S CA 0.218 58.540 58.200 0.203 0.000 1.002 47 S CB 1.827 65.227 63.200 0.333 0.000 0.998 47 S HN 1.621 nan 8.310 nan 0.000 0.542 48 A N 1.262 124.108 122.820 0.044 0.000 2.393 48 A HA 0.793 5.113 4.320 -0.000 0.000 0.306 48 A C -1.584 175.940 177.584 -0.099 0.000 1.050 48 A CA -0.581 51.503 52.037 0.078 0.000 0.724 48 A CB 0.587 19.628 19.000 0.068 0.000 1.248 48 A HN 0.620 nan 8.150 nan 0.000 0.424 49 F N 1.824 121.930 119.950 0.260 0.000 2.552 49 F HA 0.443 4.970 4.527 -0.000 0.000 0.369 49 F C 0.534 176.487 175.800 0.256 0.000 1.112 49 F CA -0.288 57.909 58.000 0.329 0.000 1.129 49 F CB 1.363 40.549 39.000 0.310 0.000 1.360 49 F HN 0.602 nan 8.300 nan 0.000 0.473 50 R N 2.397 123.078 120.500 0.302 0.000 2.265 50 R HA 0.305 4.645 4.340 -0.000 0.000 0.319 50 R C 0.100 176.514 176.300 0.189 0.000 1.006 50 R CA -0.180 56.048 56.100 0.214 0.000 0.880 50 R CB 0.365 30.751 30.300 0.144 0.000 1.077 50 R HN 0.829 nan 8.270 nan 0.000 0.454 51 N N 1.400 120.196 118.700 0.161 0.000 2.727 51 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 51 N C -0.864 174.706 175.510 0.099 0.000 1.048 51 N CA 0.506 53.624 53.050 0.114 0.000 0.714 51 N CB -1.117 37.421 38.487 0.085 0.000 0.959 51 N HN 0.452 nan 8.380 nan 0.000 0.544 52 C N -0.188 119.184 119.300 0.119 0.000 2.335 52 C HA 0.515 4.975 4.460 -0.000 0.000 0.363 52 C C 1.085 176.000 174.990 -0.125 0.000 1.198 52 C CA -0.420 58.607 59.018 0.015 0.000 2.279 52 C CB 1.410 29.174 27.740 0.041 0.000 2.334 52 C HN 0.301 nan 8.230 nan 0.000 0.559 53 T N 2.125 116.548 114.554 -0.218 0.000 2.756 53 T HA 0.422 4.771 4.350 -0.000 0.000 0.290 53 T C -0.720 173.785 174.700 -0.324 0.000 0.985 53 T CA 0.095 62.083 62.100 -0.187 0.000 0.955 53 T CB -0.005 68.801 68.868 -0.102 0.000 0.930 53 T HN 0.393 nan 8.240 nan 0.000 0.451 54 F N 2.458 122.305 119.950 -0.171 0.000 2.334 54 F HA 0.346 4.873 4.527 -0.000 0.000 0.343 54 F C 0.645 176.394 175.800 -0.085 0.000 1.136 54 F CA -1.105 56.798 58.000 -0.162 0.000 1.237 54 F CB 0.666 39.391 39.000 -0.459 0.000 1.525 54 F HN 0.438 nan 8.300 nan 0.000 0.528 55 E N 3.283 123.526 120.200 0.072 0.000 2.046 55 E HA 0.388 4.737 4.350 -0.000 0.000 0.279 55 E C 0.161 176.795 176.600 0.057 0.000 0.989 55 E CA -0.293 56.140 56.400 0.054 0.000 0.798 55 E CB 0.247 29.961 29.700 0.023 0.000 1.086 55 E HN 0.467 nan 8.360 nan 0.000 0.399 56 R N 2.487 123.019 120.500 0.055 0.000 3.261 56 R HA -0.106 4.234 4.340 -0.000 0.000 0.257 56 R C -0.702 175.609 176.300 0.017 0.000 1.014 56 R CA 0.903 57.015 56.100 0.020 0.000 0.681 56 R CB -2.678 27.627 30.300 0.008 0.000 1.155 56 R HN 0.543 nan 8.270 nan 0.000 0.424 57 T N 0.398 114.986 114.554 0.056 0.000 2.909 57 T HA 0.299 4.648 4.350 -0.000 0.000 0.286 57 T C 0.526 175.175 174.700 -0.086 0.000 1.002 57 T CA -0.175 61.959 62.100 0.056 0.000 1.074 57 T CB 1.722 70.730 68.868 0.233 0.000 0.984 57 T HN 0.052 nan 8.240 nan 0.000 0.495 58 T N 3.629 118.093 114.554 -0.151 0.000 2.743 58 T HA 0.391 4.741 4.350 -0.000 0.000 0.292 58 T C 0.853 175.392 174.700 -0.269 0.000 0.972 58 T CA -0.463 61.411 62.100 -0.377 0.000 0.967 58 T CB 0.176 68.763 68.868 -0.469 0.000 0.926 58 T HN 0.408 nan 8.240 nan 0.000 0.459 59 L N 1.697 122.751 121.223 -0.283 0.000 2.966 59 L HA 0.315 4.655 4.340 -0.000 0.000 0.262 59 L C 0.322 177.212 176.870 0.032 0.000 1.165 59 L CA -0.713 54.073 54.840 -0.090 0.000 0.978 59 L CB 0.158 42.161 42.059 -0.093 0.000 1.337 59 L HN 0.646 nan 8.230 nan 0.000 0.563 60 W N -0.167 121.097 121.300 -0.060 0.000 2.170 60 W HA 0.157 4.817 4.660 -0.000 0.000 0.342 60 W C 0.791 177.217 176.519 -0.155 0.000 1.294 60 W CA -0.548 56.672 57.345 -0.208 0.000 1.246 60 W CB -0.607 28.639 29.460 -0.357 0.000 1.156 60 W HN 0.210 nan 8.180 nan 0.000 0.572 61 H N -1.005 118.220 119.070 0.258 0.000 3.109 61 H HA -0.178 4.378 4.556 -0.000 0.000 0.245 61 H C -0.026 175.346 175.328 0.073 0.000 1.187 61 H CA 1.057 57.170 56.048 0.109 0.000 1.136 61 H CB -1.816 27.974 29.762 0.046 0.000 1.243 61 H HN 0.432 nan 8.280 nan 0.000 0.328 62 S N 0.230 116.020 115.700 0.150 0.000 2.693 62 S HA 0.560 5.029 4.470 -0.000 0.000 0.276 62 S C 0.795 175.413 174.600 0.030 0.000 1.192 62 S CA -0.396 57.833 58.200 0.048 0.000 0.994 62 S CB 2.359 65.594 63.200 0.059 0.000 1.012 62 S HN 0.274 nan 8.310 nan 0.000 0.550 63 T N 2.193 116.664 114.554 -0.138 0.000 2.840 63 T HA 0.569 4.919 4.350 -0.000 0.000 0.287 63 T C -1.379 173.191 174.700 -0.217 0.000 0.991 63 T CA -0.209 61.841 62.100 -0.084 0.000 0.964 63 T CB 0.128 68.930 68.868 -0.110 0.000 0.954 63 T HN 0.336 nan 8.240 nan 0.000 0.438 64 F N 2.056 122.018 119.950 0.020 0.000 2.477 64 F HA 0.719 5.246 4.527 -0.000 0.000 0.335 64 F C 0.238 176.047 175.800 0.015 0.000 1.130 64 F CA -0.883 57.139 58.000 0.035 0.000 0.948 64 F CB 1.685 40.655 39.000 -0.051 0.000 1.154 64 F HN 0.637 nan 8.300 nan 0.000 0.439 65 A N 2.423 125.347 122.820 0.173 0.000 2.356 65 A HA 0.663 4.983 4.320 -0.000 0.000 0.310 65 A C -0.464 177.186 177.584 0.111 0.000 1.075 65 A CA -0.798 51.305 52.037 0.110 0.000 0.746 65 A CB 1.062 20.099 19.000 0.061 0.000 1.221 65 A HN 0.790 nan 8.150 nan 0.000 0.443 66 Q N -0.655 119.193 119.800 0.081 0.000 2.435 66 Q HA -0.192 4.148 4.340 -0.000 0.000 0.312 66 Q C -0.358 175.698 176.000 0.093 0.000 1.333 66 Q CA 1.185 57.029 55.803 0.069 0.000 0.883 66 Q CB -2.365 26.410 28.738 0.062 0.000 1.170 66 Q HN 0.743 nan 8.270 nan 0.000 0.443 67 C N -0.815 118.545 119.300 0.100 0.000 2.595 67 C HA 0.856 5.316 4.460 -0.000 0.000 0.338 67 C C 0.680 175.685 174.990 0.026 0.000 1.219 67 C CA -0.411 58.692 59.018 0.142 0.000 1.811 67 C CB 2.242 30.168 27.740 0.310 0.000 2.313 67 C HN 0.554 nan 8.230 nan 0.000 0.499 68 S N 1.021 116.764 115.700 0.072 0.000 2.503 68 S HA 0.635 5.105 4.470 -0.000 0.000 0.301 68 S C -0.136 174.498 174.600 0.056 0.000 1.087 68 S CA -0.464 57.738 58.200 0.003 0.000 1.042 68 S CB 0.732 63.963 63.200 0.051 0.000 1.043 68 S HN 0.659 nan 8.310 nan 0.000 0.489 69 M N 4.023 123.576 119.600 -0.078 0.000 2.589 69 M HA 0.266 4.745 4.480 -0.000 0.000 0.344 69 M C -0.305 176.097 176.300 0.168 0.000 1.168 69 M CA -0.436 54.899 55.300 0.059 0.000 0.956 69 M CB -0.374 32.131 32.600 -0.158 0.000 1.370 69 M HN 0.668 nan 8.290 nan 0.000 0.518 70 L N 2.522 123.819 121.223 0.124 0.000 2.737 70 L HA 0.158 4.497 4.340 -0.000 0.000 0.279 70 L C 1.235 178.198 176.870 0.155 0.000 1.200 70 L CA 1.842 56.759 54.840 0.128 0.000 0.952 70 L CB -0.374 41.743 42.059 0.096 0.000 1.240 70 L HN 0.824 nan 8.230 nan 0.000 0.486 71 G N 2.427 111.320 108.800 0.156 0.000 2.189 71 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.267 71 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.267 71 G C 0.576 175.565 174.900 0.148 0.000 0.975 71 G CA 0.400 45.582 45.100 0.137 0.000 0.644 71 G HN 0.854 nan 8.290 nan 0.000 0.537 72 S N -0.811 115.008 115.700 0.198 0.000 2.592 72 S HA 0.577 5.046 4.470 -0.000 0.000 0.271 72 S C 0.456 175.093 174.600 0.061 0.000 1.326 72 S CA -0.207 58.071 58.200 0.130 0.000 1.024 72 S CB 2.011 65.316 63.200 0.174 0.000 0.921 72 S HN 0.683 nan 8.310 nan 0.000 0.527 73 V N 3.241 123.117 119.914 -0.063 0.000 2.459 73 V HA 0.493 4.612 4.120 -0.000 0.000 0.295 73 V C -1.110 174.888 176.094 -0.160 0.000 1.029 73 V CA -0.572 61.723 62.300 -0.008 0.000 0.874 73 V CB 0.849 32.688 31.823 0.026 0.000 0.985 73 V HN 0.730 nan 8.190 nan 0.000 0.438 74 F N 3.460 123.472 119.950 0.105 0.000 2.403 74 F HA 0.626 5.152 4.527 -0.000 0.000 0.355 74 F C -0.102 175.708 175.800 0.018 0.000 1.119 74 F CA -0.786 57.247 58.000 0.055 0.000 1.007 74 F CB 1.858 40.811 39.000 -0.079 0.000 1.194 74 F HN 0.172 nan 8.300 nan 0.000 0.443 75 V N 2.951 122.960 119.914 0.158 0.000 2.409 75 V HA 0.655 4.774 4.120 -0.000 0.000 0.291 75 V C 0.286 176.417 176.094 0.061 0.000 1.020 75 V CA -1.325 61.028 62.300 0.088 0.000 0.848 75 V CB 1.134 32.991 31.823 0.056 0.000 0.990 75 V HN 0.952 nan 8.190 nan 0.000 0.430 76 A N 3.336 126.176 122.820 0.033 0.000 2.312 76 A HA -0.203 4.117 4.320 -0.000 0.000 0.286 76 A C 0.390 177.967 177.584 -0.012 0.000 1.425 76 A CA 0.716 52.754 52.037 0.002 0.000 0.748 76 A CB -1.872 17.127 19.000 -0.001 0.000 1.126 76 A HN 0.836 nan 8.150 nan 0.000 0.368 77 C N 0.213 119.506 119.300 -0.012 0.000 2.358 77 C HA 0.678 5.137 4.460 -0.000 0.000 0.354 77 C C 1.155 176.058 174.990 -0.145 0.000 1.183 77 C CA -0.730 58.258 59.018 -0.051 0.000 2.150 77 C CB 1.391 29.152 27.740 0.034 0.000 2.361 77 C HN 0.740 nan 8.230 nan 0.000 0.535 78 R N 1.819 122.161 120.500 -0.263 0.000 2.230 78 R HA 0.364 4.704 4.340 -0.000 0.000 0.337 78 R C -0.368 175.775 176.300 -0.261 0.000 1.063 78 R CA -0.024 55.866 56.100 -0.350 0.000 0.935 78 R CB 0.179 29.963 30.300 -0.859 0.000 1.121 78 R HN 0.642 nan 8.270 nan 0.000 0.486 79 L N 3.063 124.185 121.223 -0.167 0.000 2.965 79 L HA 0.334 4.673 4.340 -0.000 0.000 0.254 79 L C -0.008 176.800 176.870 -0.104 0.000 1.220 79 L CA 0.059 54.798 54.840 -0.168 0.000 1.023 79 L CB 0.066 41.969 42.059 -0.260 0.000 1.355 79 L HN 0.327 nan 8.230 nan 0.000 0.545 80 R N 0.525 121.011 120.500 -0.024 0.000 2.584 80 R HA 0.433 4.773 4.340 -0.000 0.000 0.276 80 R C -2.715 173.592 176.300 0.010 0.000 1.046 80 R CA -1.407 54.684 56.100 -0.015 0.000 0.906 80 R CB 2.209 32.501 30.300 -0.013 0.000 1.215 80 R HN -0.199 nan 8.270 nan 0.000 0.449 81 P HA 0.412 nan 4.420 nan 0.000 0.278 81 P C -1.250 176.014 177.300 -0.060 0.000 1.266 81 P CA -0.559 62.491 63.100 -0.084 0.000 0.807 81 P CB 1.064 32.722 31.700 -0.069 0.000 1.094 82 L N -0.452 120.763 121.223 -0.013 0.000 2.545 82 L HA 0.367 4.707 4.340 -0.000 0.000 0.258 82 L C -0.971 175.932 176.870 0.054 0.000 0.942 82 L CA -0.026 54.836 54.840 0.038 0.000 0.855 82 L CB 1.987 44.055 42.059 0.015 0.000 1.374 82 L HN 0.288 nan 8.230 nan 0.000 0.411 83 T N 5.260 119.871 114.554 0.094 0.000 2.770 83 T HA 0.648 4.998 4.350 -0.000 0.000 0.297 83 T C -0.470 174.309 174.700 0.131 0.000 0.997 83 T CA -0.137 62.012 62.100 0.082 0.000 0.949 83 T CB 0.227 69.130 68.868 0.059 0.000 0.941 83 T HN 0.363 nan 8.240 nan 0.000 0.457 84 L N 3.679 124.963 121.223 0.101 0.000 2.316 84 L HA 0.515 4.855 4.340 -0.000 0.000 0.280 84 L C -0.435 176.485 176.870 0.083 0.000 1.006 84 L CA -0.784 54.124 54.840 0.114 0.000 0.836 84 L CB 1.452 43.576 42.059 0.109 0.000 1.221 84 L HN 0.540 nan 8.230 nan 0.000 0.418 85 D N 2.969 123.419 120.400 0.084 0.000 2.471 85 D HA 0.227 4.867 4.640 -0.000 0.000 0.245 85 D C -0.352 175.979 176.300 0.051 0.000 1.116 85 D CA -0.084 53.952 54.000 0.060 0.000 0.853 85 D CB 0.924 41.756 40.800 0.052 0.000 1.123 85 D HN 0.475 nan 8.370 nan 0.000 0.540 86 D N 2.803 123.227 120.400 0.040 0.000 2.828 86 D HA -0.161 4.478 4.640 -0.000 0.000 0.241 86 D C -1.442 174.862 176.300 0.006 0.000 1.142 86 D CA 0.489 54.506 54.000 0.028 0.000 0.755 86 D CB -0.824 39.994 40.800 0.031 0.000 1.014 86 D HN 0.099 nan 8.370 nan 0.000 0.420 87 V N 1.841 121.740 119.914 -0.025 0.000 2.435 87 V HA 0.384 4.504 4.120 -0.000 0.000 0.290 87 V C 0.384 176.345 176.094 -0.222 0.000 1.030 87 V CA -0.729 61.467 62.300 -0.174 0.000 0.881 87 V CB 1.846 33.484 31.823 -0.309 0.000 0.983 87 V HN 0.301 nan 8.190 nan 0.000 0.445 88 D N 3.270 123.512 120.400 -0.263 0.000 2.359 88 D HA 0.320 4.960 4.640 -0.000 0.000 0.230 88 D C -0.196 175.941 176.300 -0.271 0.000 1.118 88 D CA -0.211 53.694 54.000 -0.158 0.000 0.844 88 D CB 0.918 41.681 40.800 -0.061 0.000 1.059 88 D HN 0.370 nan 8.370 nan 0.000 0.493 89 F N 1.497 121.427 119.950 -0.033 0.000 2.684 89 F HA 0.150 4.677 4.527 -0.000 0.000 0.298 89 F C 1.198 177.001 175.800 0.004 0.000 1.120 89 F CA -0.360 57.619 58.000 -0.035 0.000 1.332 89 F CB 0.241 39.174 39.000 -0.112 0.000 0.986 89 F HN 0.118 nan 8.300 nan 0.000 0.524 90 T N 2.192 116.835 114.554 0.148 0.000 2.905 90 T HA 0.019 4.369 4.350 -0.000 0.000 0.299 90 T C 1.189 175.961 174.700 0.120 0.000 1.024 90 T CA 0.522 62.688 62.100 0.109 0.000 1.151 90 T CB 0.224 69.134 68.868 0.070 0.000 0.987 90 T HN 0.384 nan 8.240 nan 0.000 0.535 91 L N -0.363 120.919 121.223 0.098 0.000 4.739 91 L HA -0.291 4.049 4.340 -0.000 0.000 0.437 91 L C 1.200 178.147 176.870 0.129 0.000 1.117 91 L CA 0.615 55.511 54.840 0.093 0.000 0.970 91 L CB -1.903 40.203 42.059 0.077 0.000 1.965 91 L HN 0.825 nan 8.230 nan 0.000 0.872 92 A N -0.283 122.649 122.820 0.185 0.000 2.346 92 A HA 0.601 4.920 4.320 -0.000 0.000 0.252 92 A C 0.170 177.871 177.584 0.195 0.000 1.089 92 A CA 0.068 52.266 52.037 0.269 0.000 0.797 92 A CB 0.661 19.936 19.000 0.457 0.000 1.047 92 A HN 0.050 nan 8.150 nan 0.000 0.494 93 V N 1.363 121.420 119.914 0.239 0.000 2.407 93 V HA 0.344 4.464 4.120 -0.000 0.000 0.291 93 V C 0.064 176.279 176.094 0.202 0.000 1.018 93 V CA 0.034 62.428 62.300 0.156 0.000 0.842 93 V CB 1.054 32.948 31.823 0.117 0.000 0.996 93 V HN 0.765 nan 8.190 nan 0.000 0.426 94 L N 3.970 125.232 121.223 0.064 0.000 3.229 94 L HA 0.418 4.758 4.340 -0.000 0.000 0.286 94 L C 1.448 178.295 176.870 -0.037 0.000 1.239 94 L CA -0.076 54.756 54.840 -0.014 0.000 1.035 94 L CB 0.701 42.628 42.059 -0.220 0.000 1.408 94 L HN 0.789 nan 8.230 nan 0.000 0.593 95 G N -0.734 108.062 108.800 -0.007 0.000 2.391 95 G HA2 0.311 4.271 3.960 -0.000 0.000 0.234 95 G HA3 0.311 4.271 3.960 -0.000 0.000 0.234 95 G C 1.164 176.053 174.900 -0.017 0.000 1.284 95 G CA 0.598 45.687 45.100 -0.019 0.000 0.873 95 G HN 0.446 nan 8.290 nan 0.000 0.549 96 G N 1.349 110.131 108.800 -0.030 0.000 2.212 96 G HA2 -0.297 3.662 3.960 -0.000 0.000 0.266 96 G HA3 -0.297 3.662 3.960 -0.000 0.000 0.266 96 G C 0.556 175.433 174.900 -0.037 0.000 0.978 96 G CA 0.383 45.468 45.100 -0.025 0.000 0.632 96 G HN 0.804 nan 8.290 nan 0.000 0.537 97 N N 0.872 119.536 118.700 -0.059 0.000 2.483 97 N HA 0.382 5.122 4.740 -0.000 0.000 0.269 97 N C -1.065 174.389 175.510 -0.093 0.000 1.209 97 N CA -0.166 52.836 53.050 -0.081 0.000 0.969 97 N CB 1.015 39.428 38.487 -0.124 0.000 1.173 97 N HN 0.208 nan 8.380 nan 0.000 0.475 98 D N 1.628 121.975 120.400 -0.088 0.000 2.396 98 D HA 0.165 4.805 4.640 -0.000 0.000 0.225 98 D C -0.124 176.111 176.300 -0.109 0.000 1.121 98 D CA -0.364 53.589 54.000 -0.079 0.000 0.853 98 D CB 0.472 41.242 40.800 -0.049 0.000 1.043 98 D HN 0.180 nan 8.370 nan 0.000 0.500 99 L N 3.294 124.440 121.223 -0.128 0.000 2.769 99 L HA 0.276 4.615 4.340 -0.000 0.000 0.240 99 L C 0.917 177.719 176.870 -0.114 0.000 1.163 99 L CA -0.165 54.581 54.840 -0.156 0.000 0.962 99 L CB -0.520 41.412 42.059 -0.212 0.000 1.258 99 L HN 0.277 nan 8.230 nan 0.000 0.513 100 R N 0.088 120.539 120.500 -0.081 0.000 2.566 100 R HA 0.199 4.539 4.340 -0.000 0.000 0.273 100 R C 1.445 177.713 176.300 -0.055 0.000 0.981 100 R CA 0.995 57.058 56.100 -0.060 0.000 1.091 100 R CB -0.158 30.117 30.300 -0.042 0.000 0.924 100 R HN 0.391 nan 8.270 nan 0.000 0.411 101 G N 2.297 111.068 108.800 -0.049 0.000 2.196 101 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.268 101 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.268 101 G C 0.321 175.194 174.900 -0.045 0.000 0.975 101 G CA 0.070 45.146 45.100 -0.040 0.000 0.648 101 G HN 0.459 nan 8.290 nan 0.000 0.538 102 L N 0.588 121.772 121.223 -0.065 0.000 2.483 102 L HA 0.199 4.539 4.340 -0.000 0.000 0.276 102 L C 0.781 177.620 176.870 -0.052 0.000 1.213 102 L CA -0.476 54.325 54.840 -0.066 0.000 0.843 102 L CB 0.428 42.425 42.059 -0.104 0.000 1.107 102 L HN 0.174 nan 8.230 nan 0.000 0.487 103 N N 3.561 122.243 118.700 -0.031 0.000 2.437 103 N HA 0.203 4.943 4.740 -0.000 0.000 0.243 103 N C -0.226 175.278 175.510 -0.011 0.000 1.041 103 N CA -0.082 52.958 53.050 -0.017 0.000 0.940 103 N CB 0.787 39.272 38.487 -0.003 0.000 1.133 103 N HN 0.511 nan 8.380 nan 0.000 0.506 104 L N 2.244 123.456 121.223 -0.020 0.000 2.928 104 L HA 0.210 4.550 4.340 -0.000 0.000 0.246 104 L C 0.527 177.404 176.870 0.011 0.000 1.239 104 L CA -0.236 54.600 54.840 -0.006 0.000 1.035 104 L CB 0.031 42.056 42.059 -0.056 0.000 1.360 104 L HN 0.307 nan 8.230 nan 0.000 0.529 105 T N 0.986 115.547 114.554 0.012 0.000 2.866 105 T HA 0.141 4.491 4.350 -0.000 0.000 0.293 105 T C 1.344 176.059 174.700 0.025 0.000 1.005 105 T CA 1.250 63.359 62.100 0.016 0.000 1.162 105 T CB 0.706 69.583 68.868 0.015 0.000 0.968 105 T HN 0.698 nan 8.240 nan 0.000 0.530 106 G N 2.275 111.090 108.800 0.025 0.000 2.186 106 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.266 106 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.266 106 G C 0.524 175.446 174.900 0.037 0.000 0.982 106 G CA 0.158 45.275 45.100 0.029 0.000 0.670 106 G HN 0.863 nan 8.290 nan 0.000 0.533 107 C N 0.110 119.439 119.300 0.049 0.000 2.443 107 C HA 0.671 5.131 4.460 -0.000 0.000 0.369 107 C C 1.154 176.190 174.990 0.076 0.000 1.241 107 C CA -0.780 58.285 59.018 0.079 0.000 2.413 107 C CB 0.894 28.725 27.740 0.152 0.000 2.451 107 C HN 0.509 nan 8.230 nan 0.000 0.595 108 R N 1.282 121.834 120.500 0.087 0.000 2.265 108 R HA 0.473 4.813 4.340 -0.000 0.000 0.319 108 R C -0.839 175.533 176.300 0.119 0.000 1.006 108 R CA -0.225 55.920 56.100 0.074 0.000 0.880 108 R CB 0.526 30.858 30.300 0.053 0.000 1.077 108 R HN 0.621 nan 8.270 nan 0.000 0.454 109 L N 3.491 124.756 121.223 0.071 0.000 3.193 109 L HA 0.325 4.665 4.340 -0.000 0.000 0.305 109 L C 0.180 177.065 176.870 0.025 0.000 1.299 109 L CA -0.148 54.726 54.840 0.056 0.000 0.904 109 L CB 0.480 42.530 42.059 -0.015 0.000 1.331 109 L HN 0.291 nan 8.230 nan 0.000 0.588 110 R N 1.480 122.002 120.500 0.038 0.000 2.370 110 R HA 0.086 4.426 4.340 -0.000 0.000 0.309 110 R C 0.291 176.607 176.300 0.025 0.000 1.059 110 R CA 0.145 56.258 56.100 0.022 0.000 0.981 110 R CB 0.307 30.622 30.300 0.026 0.000 0.972 110 R HN 0.346 nan 8.270 nan 0.000 0.437 111 E N -0.073 120.132 120.200 0.008 0.000 3.065 111 E HA -0.198 4.152 4.350 -0.000 0.000 0.277 111 E C -0.662 175.950 176.600 0.020 0.000 1.008 111 E CA 0.898 57.304 56.400 0.011 0.000 0.864 111 E CB -0.916 28.796 29.700 0.020 0.000 1.439 111 E HN 0.615 nan 8.360 nan 0.000 0.445 112 T N 0.661 115.223 114.554 0.015 0.000 2.901 112 T HA 0.194 4.544 4.350 -0.000 0.000 0.301 112 T C 0.113 174.805 174.700 -0.013 0.000 1.012 112 T CA 0.060 62.169 62.100 0.015 0.000 1.135 112 T CB 1.536 70.400 68.868 -0.006 0.000 0.936 112 T HN 0.065 nan 8.240 nan 0.000 0.539 113 S N 2.602 118.303 115.700 0.001 0.000 2.438 113 S HA 0.443 4.913 4.470 -0.000 0.000 0.293 113 S C 0.159 174.738 174.600 -0.036 0.000 1.141 113 S CA -0.808 57.385 58.200 -0.011 0.000 1.080 113 S CB -0.163 63.044 63.200 0.012 0.000 0.978 113 S HN 0.605 nan 8.310 nan 0.000 0.479 114 L N 5.677 126.868 121.223 -0.053 0.000 3.255 114 L HA 0.356 4.696 4.340 -0.000 0.000 0.293 114 L C -0.614 176.223 176.870 -0.056 0.000 1.302 114 L CA -0.417 54.379 54.840 -0.074 0.000 0.977 114 L CB 0.975 42.975 42.059 -0.099 0.000 1.390 114 L HN 0.387 nan 8.230 nan 0.000 0.588 115 V N 1.308 121.200 119.914 -0.036 0.000 2.450 115 V HA -0.015 4.105 4.120 -0.000 0.000 0.281 115 V C 0.642 176.720 176.094 -0.027 0.000 1.019 115 V CA 0.326 62.611 62.300 -0.026 0.000 1.062 115 V CB 0.266 32.080 31.823 -0.015 0.000 0.979 115 V HN 0.579 nan 8.190 nan 0.000 0.477 116 D N 2.283 122.668 120.400 -0.026 0.000 2.983 116 D HA -0.148 4.492 4.640 -0.000 0.000 0.225 116 D C 0.656 176.934 176.300 -0.037 0.000 1.174 116 D CA 1.367 55.352 54.000 -0.025 0.000 0.831 116 D CB -1.041 39.749 40.800 -0.016 0.000 1.104 116 D HN 0.683 nan 8.370 nan 0.000 0.421 117 T N 0.877 115.399 114.554 -0.052 0.000 2.907 117 T HA 0.153 4.503 4.350 -0.000 0.000 0.298 117 T C 0.205 174.863 174.700 -0.071 0.000 1.017 117 T CA -0.275 61.781 62.100 -0.074 0.000 1.118 117 T CB 1.623 70.428 68.868 -0.106 0.000 0.948 117 T HN -0.049 nan 8.240 nan 0.000 0.531 118 D N 2.459 122.815 120.400 -0.074 0.000 2.396 118 D HA 0.263 4.903 4.640 -0.000 0.000 0.225 118 D C -0.161 176.090 176.300 -0.082 0.000 1.121 118 D CA -0.425 53.537 54.000 -0.064 0.000 0.853 118 D CB 0.620 41.389 40.800 -0.051 0.000 1.043 118 D HN 0.287 nan 8.370 nan 0.000 0.500 119 L N 3.571 124.747 121.223 -0.078 0.000 3.066 119 L HA 0.302 4.641 4.340 -0.000 0.000 0.265 119 L C 0.935 177.768 176.870 -0.062 0.000 1.232 119 L CA -0.358 54.430 54.840 -0.087 0.000 1.031 119 L CB 0.107 42.105 42.059 -0.101 0.000 1.379 119 L HN 0.063 nan 8.230 nan 0.000 0.563 120 R N 0.998 121.469 120.500 -0.048 0.000 2.570 120 R HA 0.092 4.432 4.340 -0.000 0.000 0.277 120 R C 0.529 176.808 176.300 -0.035 0.000 1.039 120 R CA 0.028 56.107 56.100 -0.034 0.000 1.065 120 R CB 0.072 30.357 30.300 -0.026 0.000 0.964 120 R HN 0.114 nan 8.270 nan 0.000 0.428 121 K N -0.619 119.765 120.400 -0.028 0.000 3.407 121 K HA -0.232 4.088 4.320 -0.000 0.000 0.312 121 K C -0.238 176.343 176.600 -0.032 0.000 1.302 121 K CA 0.773 57.044 56.287 -0.026 0.000 0.931 121 K CB -1.864 30.622 32.500 -0.023 0.000 1.257 121 K HN 0.603 nan 8.250 nan 0.000 0.454 122 C N 0.634 119.909 119.300 -0.042 0.000 2.700 122 C HA 0.218 4.678 4.460 -0.000 0.000 0.397 122 C C 1.244 176.214 174.990 -0.035 0.000 1.301 122 C CA -0.656 58.332 59.018 -0.050 0.000 2.219 122 C CB 0.489 28.185 27.740 -0.073 0.000 2.699 122 C HN 0.185 nan 8.230 nan 0.000 0.669 123 V N 3.977 123.872 119.914 -0.032 0.000 2.333 123 V HA 0.232 4.352 4.120 -0.000 0.000 0.274 123 V C 0.330 176.413 176.094 -0.020 0.000 1.028 123 V CA 0.211 62.501 62.300 -0.018 0.000 0.851 123 V CB 1.006 32.822 31.823 -0.011 0.000 1.000 123 V HN 0.754 nan 8.190 nan 0.000 0.456 124 L N 4.944 126.159 121.223 -0.014 0.000 3.014 124 L HA 0.364 4.704 4.340 -0.000 0.000 0.263 124 L C 1.105 177.976 176.870 0.002 0.000 1.207 124 L CA -0.185 54.646 54.840 -0.016 0.000 1.017 124 L CB 0.108 42.150 42.059 -0.029 0.000 1.360 124 L HN 0.523 nan 8.230 nan 0.000 0.560 125 R N 0.635 121.140 120.500 0.009 0.000 2.486 125 R HA 0.096 4.436 4.340 -0.000 0.000 0.303 125 R C 1.334 177.646 176.300 0.020 0.000 0.958 125 R CA 0.931 57.042 56.100 0.018 0.000 1.077 125 R CB -0.030 30.280 30.300 0.016 0.000 0.921 125 R HN 0.385 nan 8.270 nan 0.000 0.406 126 G N 1.488 110.303 108.800 0.026 0.000 2.189 126 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.267 126 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.267 126 G C 0.321 175.234 174.900 0.023 0.000 0.975 126 G CA 0.283 45.399 45.100 0.026 0.000 0.644 126 G HN 0.873 nan 8.290 nan 0.000 0.537 127 A N -0.322 122.508 122.820 0.017 0.000 2.332 127 A HA 0.543 4.863 4.320 -0.000 0.000 0.258 127 A C 0.198 177.787 177.584 0.008 0.000 1.087 127 A CA 0.401 52.446 52.037 0.013 0.000 0.802 127 A CB 0.503 19.504 19.000 0.001 0.000 1.042 127 A HN 0.316 nan 8.150 nan 0.000 0.489 128 D N 1.251 121.658 120.400 0.011 0.000 2.396 128 D HA 0.395 5.035 4.640 -0.000 0.000 0.225 128 D C -0.032 176.261 176.300 -0.012 0.000 1.121 128 D CA 0.013 54.016 54.000 0.005 0.000 0.853 128 D CB 0.520 41.328 40.800 0.015 0.000 1.043 128 D HN 0.338 nan 8.370 nan 0.000 0.500 129 L N 2.208 123.407 121.223 -0.039 0.000 2.741 129 L HA 0.182 4.522 4.340 -0.000 0.000 0.237 129 L C 0.661 177.489 176.870 -0.070 0.000 1.178 129 L CA -0.167 54.633 54.840 -0.068 0.000 0.973 129 L CB 0.176 42.165 42.059 -0.117 0.000 1.255 129 L HN 0.164 nan 8.230 nan 0.000 0.498 130 S N 0.684 116.359 115.700 -0.042 0.000 2.544 130 S HA 0.236 4.706 4.470 -0.000 0.000 0.290 130 S C 1.368 175.949 174.600 -0.032 0.000 1.276 130 S CA 0.680 58.859 58.200 -0.036 0.000 1.075 130 S CB 0.644 63.837 63.200 -0.012 0.000 0.849 130 S HN 0.669 nan 8.310 nan 0.000 0.494 131 G N 2.008 110.784 108.800 -0.040 0.000 2.189 131 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.267 131 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.267 131 G C 0.279 175.157 174.900 -0.037 0.000 0.975 131 G CA 0.057 45.138 45.100 -0.031 0.000 0.644 131 G HN 1.234 nan 8.290 nan 0.000 0.537 132 A N -0.143 122.645 122.820 -0.054 0.000 2.483 132 A HA 0.588 4.908 4.320 -0.000 0.000 0.238 132 A C 0.819 178.367 177.584 -0.061 0.000 1.070 132 A CA 0.693 52.696 52.037 -0.057 0.000 0.770 132 A CB 0.240 19.192 19.000 -0.079 0.000 1.008 132 A HN 0.742 nan 8.150 nan 0.000 0.497 133 R N 1.369 121.840 120.500 -0.048 0.000 2.207 133 R HA 0.343 4.683 4.340 -0.000 0.000 0.334 133 R C 0.062 176.329 176.300 -0.054 0.000 1.013 133 R CA 0.489 56.563 56.100 -0.044 0.000 0.858 133 R CB 0.402 30.686 30.300 -0.027 0.000 1.094 133 R HN 0.812 nan 8.270 nan 0.000 0.457 134 T N -0.489 114.029 114.554 -0.060 0.000 3.266 134 T HA 0.103 4.453 4.350 -0.000 0.000 0.278 134 T C 0.020 174.696 174.700 -0.040 0.000 1.010 134 T CA -0.491 61.572 62.100 -0.061 0.000 0.909 134 T CB 0.330 69.147 68.868 -0.084 0.000 1.122 134 T HN 0.398 nan 8.240 nan 0.000 0.536 135 T N 2.581 117.116 114.554 -0.031 0.000 2.792 135 T HA 0.405 4.755 4.350 -0.000 0.000 0.286 135 T C 1.611 176.301 174.700 -0.016 0.000 0.970 135 T CA 0.922 63.011 62.100 -0.019 0.000 1.187 135 T CB -0.072 68.786 68.868 -0.016 0.000 0.915 135 T HN 0.865 nan 8.240 nan 0.000 0.529 136 G N 2.543 111.338 108.800 -0.008 0.000 2.184 136 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.264 136 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.264 136 G C 0.342 175.233 174.900 -0.014 0.000 0.975 136 G CA -0.065 45.031 45.100 -0.007 0.000 0.642 136 G HN 1.227 nan 8.290 nan 0.000 0.536 137 A N 0.208 123.014 122.820 -0.022 0.000 2.477 137 A HA 0.649 4.969 4.320 -0.000 0.000 0.246 137 A C 0.754 178.324 177.584 -0.023 0.000 1.078 137 A CA 0.183 52.199 52.037 -0.035 0.000 0.770 137 A CB 0.210 19.178 19.000 -0.053 0.000 1.011 137 A HN 0.535 nan 8.150 nan 0.000 0.494 138 R N 2.400 122.882 120.500 -0.029 0.000 2.215 138 R HA 0.431 4.771 4.340 -0.000 0.000 0.336 138 R C -0.560 175.724 176.300 -0.026 0.000 0.996 138 R CA -0.190 55.899 56.100 -0.019 0.000 0.847 138 R CB 0.771 31.059 30.300 -0.020 0.000 1.127 138 R HN 0.698 nan 8.270 nan 0.000 0.465 139 L N 2.236 123.452 121.223 -0.012 0.000 3.168 139 L HA 0.194 4.533 4.340 -0.000 0.000 0.277 139 L C -0.640 176.229 176.870 -0.002 0.000 1.245 139 L CA -0.230 54.601 54.840 -0.015 0.000 1.035 139 L CB 0.427 42.479 42.059 -0.013 0.000 1.399 139 L HN 0.599 nan 8.230 nan 0.000 0.580 140 D N 0.909 121.308 120.400 -0.002 0.000 2.488 140 D HA -0.014 4.626 4.640 -0.000 0.000 0.238 140 D C 0.478 176.773 176.300 -0.009 0.000 1.138 140 D CA 0.515 54.513 54.000 -0.003 0.000 0.873 140 D CB 0.335 41.133 40.800 -0.004 0.000 1.183 140 D HN 0.095 nan 8.370 nan 0.000 0.458 141 D N -0.730 119.664 120.400 -0.010 0.000 3.059 141 D HA -0.242 4.398 4.640 -0.000 0.000 0.213 141 D C 0.118 176.411 176.300 -0.011 0.000 1.144 141 D CA 1.233 55.225 54.000 -0.012 0.000 0.975 141 D CB -1.260 39.532 40.800 -0.015 0.000 1.125 141 D HN 0.523 nan 8.370 nan 0.000 0.412 142 A N 0.493 123.309 122.820 -0.007 0.000 2.366 142 A HA 0.312 4.632 4.320 -0.000 0.000 0.249 142 A C 0.310 177.896 177.584 0.003 0.000 1.084 142 A CA 0.050 52.082 52.037 -0.008 0.000 0.794 142 A CB 0.682 19.674 19.000 -0.013 0.000 1.034 142 A HN 0.031 nan 8.150 nan 0.000 0.491 143 D N 1.442 121.842 120.400 0.001 0.000 2.412 143 D HA 0.400 5.040 4.640 -0.000 0.000 0.224 143 D C 0.282 176.595 176.300 0.022 0.000 1.093 143 D CA -0.095 53.912 54.000 0.011 0.000 0.850 143 D CB 0.616 41.419 40.800 0.005 0.000 1.046 143 D HN 0.375 nan 8.370 nan 0.000 0.507 144 L N 2.899 124.151 121.223 0.048 0.000 2.640 144 L HA 0.261 4.601 4.340 -0.000 0.000 0.230 144 L C 1.111 178.031 176.870 0.085 0.000 1.123 144 L CA -0.308 54.575 54.840 0.072 0.000 0.900 144 L CB 0.074 42.216 42.059 0.137 0.000 1.146 144 L HN 0.105 nan 8.230 nan 0.000 0.484 145 R N 0.960 121.498 120.500 0.064 0.000 2.481 145 R HA 0.034 4.373 4.340 -0.000 0.000 0.291 145 R C 1.340 177.675 176.300 0.058 0.000 0.934 145 R CA 0.975 57.110 56.100 0.060 0.000 1.116 145 R CB -0.127 30.194 30.300 0.035 0.000 0.895 145 R HN 0.368 nan 8.270 nan 0.000 0.410 146 G N 1.288 110.130 108.800 0.069 0.000 2.212 146 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.266 146 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.266 146 G C 0.315 175.252 174.900 0.063 0.000 0.978 146 G CA 0.140 45.276 45.100 0.060 0.000 0.632 146 G HN 0.902 nan 8.290 nan 0.000 0.537 147 A N 0.123 122.986 122.820 0.071 0.000 2.407 147 A HA 0.628 4.948 4.320 -0.000 0.000 0.248 147 A C 0.722 178.342 177.584 0.060 0.000 1.082 147 A CA 1.139 53.206 52.037 0.049 0.000 0.785 147 A CB 0.353 19.369 19.000 0.027 0.000 1.020 147 A HN 0.761 nan 8.150 nan 0.000 0.489 148 T N 1.867 116.440 114.554 0.031 0.000 2.743 148 T HA 0.498 4.848 4.350 -0.000 0.000 0.293 148 T C -0.297 174.395 174.700 -0.013 0.000 0.945 148 T CA -0.117 62.003 62.100 0.033 0.000 1.030 148 T CB 0.483 69.366 68.868 0.024 0.000 0.912 148 T HN 0.458 nan 8.240 nan 0.000 0.483 149 V N 3.459 123.366 119.914 -0.013 0.000 2.789 149 V HA 0.408 4.528 4.120 -0.000 0.000 0.311 149 V C -0.519 175.503 176.094 -0.121 0.000 1.073 149 V CA -1.086 61.115 62.300 -0.166 0.000 0.921 149 V CB 2.484 34.062 31.823 -0.408 0.000 1.009 149 V HN 0.788 nan 8.190 nan 0.000 0.426 150 D N 3.682 123.972 120.400 -0.184 0.000 2.294 150 D HA 0.359 4.999 4.640 -0.000 0.000 0.250 150 D C -1.676 174.546 176.300 -0.130 0.000 1.058 150 D CA -1.609 52.336 54.000 -0.091 0.000 0.950 150 D CB 1.993 42.750 40.800 -0.072 0.000 1.158 150 D HN 0.192 nan 8.370 nan 0.000 0.453 151 P HA -0.174 nan 4.420 nan 0.000 0.217 151 P C 1.549 178.854 177.300 0.007 0.000 1.151 151 P CA 0.654 63.832 63.100 0.131 0.000 0.849 151 P CB 0.322 32.069 31.700 0.078 0.000 0.787 152 V N -0.688 119.186 119.914 -0.066 0.000 2.490 152 V HA -0.207 3.913 4.120 -0.000 0.000 0.250 152 V C 2.110 178.136 176.094 -0.113 0.000 1.061 152 V CA 1.430 63.681 62.300 -0.082 0.000 1.064 152 V CB -0.990 30.791 31.823 -0.070 0.000 0.670 152 V HN 0.007 nan 8.190 nan 0.000 0.461 153 L N -1.073 120.016 121.223 -0.225 0.000 2.046 153 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 153 L C 2.240 179.006 176.870 -0.172 0.000 1.077 153 L CA 2.389 57.055 54.840 -0.290 0.000 0.747 153 L CB -0.363 41.381 42.059 -0.526 0.000 0.896 153 L HN 0.471 nan 8.230 nan 0.000 0.432 154 W N -0.119 121.228 121.300 0.078 0.000 2.350 154 W HA -0.170 4.490 4.660 -0.000 0.000 0.289 154 W C 2.540 179.116 176.519 0.095 0.000 1.215 154 W CA 0.530 57.986 57.345 0.185 0.000 1.236 154 W CB -0.155 29.381 29.460 0.126 0.000 1.130 154 W HN 0.035 nan 8.180 nan 0.000 0.541 155 R N -0.631 119.916 120.500 0.078 0.000 2.246 155 R HA -0.000 4.340 4.340 -0.000 0.000 0.199 155 R C 1.990 178.314 176.300 0.039 0.000 0.984 155 R CA 1.617 57.676 56.100 -0.069 0.000 1.015 155 R CB -0.270 29.913 30.300 -0.195 0.000 0.930 155 R HN 0.238 nan 8.270 nan 0.000 0.475 156 T N -3.352 111.229 114.554 0.045 0.000 2.964 156 T HA 0.334 4.684 4.350 -0.000 0.000 0.249 156 T C 0.791 175.520 174.700 0.049 0.000 1.000 156 T CA -0.079 62.040 62.100 0.033 0.000 0.992 156 T CB 0.393 69.255 68.868 -0.011 0.000 1.087 156 T HN 0.076 nan 8.240 nan 0.000 0.489 157 A N 1.591 124.446 122.820 0.060 0.000 2.351 157 A HA 0.673 4.993 4.320 -0.000 0.000 0.257 157 A C 0.399 178.042 177.584 0.100 0.000 1.087 157 A CA -0.408 51.658 52.037 0.048 0.000 0.798 157 A CB 0.523 19.529 19.000 0.010 0.000 1.033 157 A HN 0.375 nan 8.150 nan 0.000 0.488 158 S N 0.228 115.966 115.700 0.064 0.000 2.489 158 S HA 0.499 4.968 4.470 -0.000 0.000 0.277 158 S C -0.030 174.612 174.600 0.069 0.000 1.230 158 S CA -0.457 57.786 58.200 0.070 0.000 1.053 158 S CB -0.301 62.922 63.200 0.039 0.000 0.955 158 S HN 0.541 nan 8.310 nan 0.000 0.488 159 L N 5.474 126.747 121.223 0.083 0.000 3.366 159 L HA 0.336 4.676 4.340 -0.000 0.000 0.304 159 L C -0.574 176.297 176.870 0.002 0.000 1.292 159 L CA -0.341 54.536 54.840 0.063 0.000 1.012 159 L CB 0.975 43.107 42.059 0.122 0.000 1.414 159 L HN 0.405 nan 8.230 nan 0.000 0.603 160 V N 1.556 121.470 119.914 0.000 0.000 2.493 160 V HA 0.165 4.284 4.120 -0.000 0.000 0.292 160 V C 1.583 177.660 176.094 -0.028 0.000 1.016 160 V CA 1.215 63.502 62.300 -0.022 0.000 1.097 160 V CB 0.278 32.096 31.823 -0.009 0.000 0.947 160 V HN 0.733 nan 8.190 nan 0.000 0.479 161 G N 3.836 112.608 108.800 -0.045 0.000 2.168 161 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.263 161 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.263 161 G C 0.466 175.346 174.900 -0.033 0.000 0.977 161 G CA 0.244 45.320 45.100 -0.040 0.000 0.659 161 G HN 1.569 nan 8.290 nan 0.000 0.533 162 A N 0.036 122.839 122.820 -0.029 0.000 2.462 162 A HA 0.635 4.955 4.320 -0.000 0.000 0.243 162 A C 0.809 178.385 177.584 -0.014 0.000 1.076 162 A CA 0.150 52.185 52.037 -0.004 0.000 0.773 162 A CB 0.250 19.272 19.000 0.038 0.000 1.010 162 A HN 0.512 nan 8.150 nan 0.000 0.493 163 R N 0.806 121.307 120.500 0.002 0.000 2.221 163 R HA 0.472 4.812 4.340 -0.000 0.000 0.327 163 R C -0.533 175.779 176.300 0.019 0.000 1.033 163 R CA -0.313 55.784 56.100 -0.005 0.000 0.887 163 R CB 1.124 31.423 30.300 -0.003 0.000 1.057 163 R HN 0.650 nan 8.270 nan 0.000 0.455 164 V N -1.014 118.897 119.914 -0.004 0.000 2.962 164 V HA 0.466 4.586 4.120 -0.000 0.000 0.313 164 V C -0.497 175.592 176.094 -0.008 0.000 1.099 164 V CA -1.376 60.934 62.300 0.018 0.000 0.971 164 V CB 2.055 33.853 31.823 -0.040 0.000 1.028 164 V HN 0.756 nan 8.190 nan 0.000 0.430 165 D N 1.338 121.748 120.400 0.015 0.000 2.423 165 D HA 0.332 4.971 4.640 -0.000 0.000 0.255 165 D C 1.051 177.337 176.300 -0.024 0.000 1.174 165 D CA -0.027 53.974 54.000 0.002 0.000 1.008 165 D CB 1.582 42.396 40.800 0.023 0.000 1.101 165 D HN 0.372 nan 8.370 nan 0.000 0.516 166 V N 0.291 120.192 119.914 -0.022 0.000 2.332 166 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 166 V C 1.214 177.286 176.094 -0.038 0.000 1.055 166 V CA 2.291 64.570 62.300 -0.034 0.000 1.038 166 V CB -0.581 31.229 31.823 -0.022 0.000 0.651 166 V HN 0.522 nan 8.190 nan 0.000 0.450 167 D N -1.060 119.332 120.400 -0.014 0.000 2.178 167 D HA -0.167 4.473 4.640 -0.000 0.000 0.202 167 D C 2.188 178.472 176.300 -0.026 0.000 0.974 167 D CA 1.258 55.255 54.000 -0.006 0.000 0.841 167 D CB -0.074 40.740 40.800 0.024 0.000 0.953 167 D HN 0.612 nan 8.370 nan 0.000 0.478 168 Q N 0.603 120.386 119.800 -0.027 0.000 2.119 168 Q HA -0.044 4.296 4.340 -0.000 0.000 0.201 168 Q C 2.291 178.043 176.000 -0.414 0.000 0.972 168 Q CA 1.151 56.885 55.803 -0.114 0.000 0.847 168 Q CB -0.061 28.711 28.738 0.057 0.000 0.903 168 Q HN 0.183 nan 8.270 nan 0.000 0.433 169 A N 0.381 123.043 122.820 -0.264 0.000 1.902 169 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 169 A C 2.309 179.792 177.584 -0.168 0.000 1.181 169 A CA 1.372 53.256 52.037 -0.255 0.000 0.623 169 A CB -0.677 18.225 19.000 -0.163 0.000 0.818 169 A HN 0.215 nan 8.150 nan 0.000 0.443 170 V N -0.296 119.543 119.914 -0.125 0.000 2.427 170 V HA -0.204 3.916 4.120 -0.000 0.000 0.248 170 V C 3.017 179.050 176.094 -0.102 0.000 1.051 170 V CA 1.794 64.048 62.300 -0.077 0.000 1.048 170 V CB -1.091 30.705 31.823 -0.045 0.000 0.666 170 V HN 0.612 nan 8.190 nan 0.000 0.456 171 A N -0.585 122.139 122.820 -0.160 0.000 1.972 171 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 171 A C 2.087 179.461 177.584 -0.349 0.000 1.169 171 A CA 1.811 53.760 52.037 -0.146 0.000 0.635 171 A CB -0.667 18.350 19.000 0.028 0.000 0.810 171 A HN 0.546 nan 8.150 nan 0.000 0.446 172 F N 0.965 120.414 119.950 -0.836 0.000 2.134 172 F HA -0.046 4.481 4.527 -0.000 0.000 0.299 172 F C 2.449 178.201 175.800 -0.079 0.000 1.097 172 F CA 1.261 58.871 58.000 -0.651 0.000 1.264 172 F CB -0.332 38.230 39.000 -0.731 0.000 1.001 172 F HN 0.240 nan 8.300 nan 0.000 0.479 173 A N 0.415 123.206 122.820 -0.048 0.000 1.898 173 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 173 A C 2.394 179.949 177.584 -0.047 0.000 1.181 173 A CA 1.521 53.531 52.037 -0.045 0.000 0.620 173 A CB -1.553 17.455 19.000 0.014 0.000 0.819 173 A HN 0.491 nan 8.150 nan 0.000 0.442 174 A N -0.039 122.754 122.820 -0.045 0.000 1.940 174 A HA 0.137 4.457 4.320 -0.000 0.000 0.219 174 A C 2.416 179.981 177.584 -0.031 0.000 1.176 174 A CA 1.998 54.021 52.037 -0.023 0.000 0.631 174 A CB -0.913 18.084 19.000 -0.005 0.000 0.814 174 A HN 1.094 nan 8.150 nan 0.000 0.446 175 A N -1.369 121.425 122.820 -0.044 0.000 2.067 175 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 175 A C 1.663 179.086 177.584 -0.268 0.000 1.158 175 A CA 1.609 53.596 52.037 -0.084 0.000 0.661 175 A CB -0.692 18.330 19.000 0.038 0.000 0.801 175 A HN 0.665 nan 8.150 nan 0.000 0.452 176 H N -1.973 116.966 119.070 -0.218 0.000 2.529 176 H HA 0.362 4.918 4.556 -0.000 0.000 0.277 176 H C 1.518 176.782 175.328 -0.108 0.000 1.004 176 H CA 0.681 56.612 56.048 -0.195 0.000 1.167 176 H CB 0.490 30.078 29.762 -0.290 0.000 1.445 176 H HN 0.551 nan 8.280 nan 0.000 0.554 177 G N -0.279 108.509 108.800 -0.020 0.000 2.253 177 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.209 177 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.209 177 G C -0.173 174.724 174.900 -0.004 0.000 0.997 177 G CA -0.395 44.698 45.100 -0.012 0.000 0.640 177 G HN 0.077 nan 8.290 nan 0.000 0.496 178 L N 1.543 122.766 121.223 0.000 0.000 2.461 178 L HA 0.507 4.847 4.340 -0.000 0.000 0.272 178 L C 0.901 177.769 176.870 -0.004 0.000 1.197 178 L CA -0.174 54.665 54.840 -0.002 0.000 0.836 178 L CB 0.862 42.919 42.059 -0.002 0.000 1.105 178 L HN 0.286 nan 8.230 nan 0.000 0.477 179 C N 3.640 122.938 119.300 -0.003 0.000 2.351 179 C HA 0.512 4.972 4.460 -0.000 0.000 0.326 179 C C 0.005 174.994 174.990 -0.002 0.000 1.272 179 C CA -0.862 58.155 59.018 -0.002 0.000 1.650 179 C CB 0.905 28.644 27.740 -0.001 0.000 2.257 179 C HN 0.486 nan 8.230 nan 0.000 0.505 180 L N 4.054 125.276 121.223 -0.001 0.000 2.255 180 L HA 0.747 5.087 4.340 -0.000 0.000 0.289 180 L C 0.305 177.175 176.870 0.000 0.000 1.046 180 L CA 0.849 55.688 54.840 -0.001 0.000 0.816 180 L CB 0.155 42.213 42.059 -0.001 0.000 1.197 180 L HN 0.997 nan 8.230 nan 0.000 0.427 181 A N 0.000 122.820 122.820 -0.001 0.000 2.254 181 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 181 A CA 0.000 nan 52.037 nan 0.000 0.836 181 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 181 A HN 0.000 nan 8.150 nan 0.000 0.486