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 1sh7_1_A DATA FIRST_RESID 1 DATA SEQUENCE QSNAIWGLDR IDQRNLPLDR NYNANFDGFG VTAYVIDTGV NNNHEEFGGR DATA SEQUENCE SVSGYDFVDN DADSSDcNGH GTHVAGTIGG SQYGVAKNVN IVGVRVLScS DATA SEQUENCE GSGTTSGVIS GVDWVAQNAS GPSVANMSLG GGQSTALDSA VQGAIQSGVS DATA SEQUENCE FMLAAGNSNA DAcNTSPARV PSGVTVGSTT SSDSRSSFSN WGScVDLFAP DATA SEQUENCE GSQIKSAWYD GGYKTISGTS MATPHVAGVA ALYLQENNGL TPLQLTGLLN DATA SEQUENCE SRASENKVSD TRGTTNKLLY SLADSGcEPD c 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.034 176.000 0.057 0.000 1.003 1 Q CA 0.000 55.831 55.803 0.046 0.000 1.022 1 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 2 S N -0.557 115.166 115.700 0.038 0.000 2.739 2 S HA 0.461 4.931 4.470 -0.000 0.000 0.306 2 S C -0.609 174.020 174.600 0.047 0.000 1.115 2 S CA 0.379 58.606 58.200 0.045 0.000 0.985 2 S CB 0.564 63.781 63.200 0.028 0.000 1.133 2 S HN 0.560 nan 8.310 nan 0.000 0.541 3 N N -0.288 118.444 118.700 0.053 0.000 2.714 3 N HA -0.184 4.555 4.740 -0.000 0.000 0.250 3 N C -0.231 175.331 175.510 0.086 0.000 1.117 3 N CA 0.297 53.383 53.050 0.060 0.000 0.719 3 N CB -1.284 37.228 38.487 0.042 0.000 1.081 3 N HN 0.733 nan 8.380 nan 0.000 0.557 4 A N 0.749 123.630 122.820 0.100 0.000 2.462 4 A HA 0.458 4.778 4.320 -0.000 0.000 0.243 4 A C 0.951 178.611 177.584 0.128 0.000 1.076 4 A CA -0.437 51.672 52.037 0.121 0.000 0.773 4 A CB 0.182 19.273 19.000 0.152 0.000 1.010 4 A HN 0.414 nan 8.150 nan 0.000 0.493 5 I N 0.120 120.765 120.570 0.126 0.000 2.882 5 I HA 0.096 4.265 4.170 -0.000 0.000 0.286 5 I C 1.325 177.498 176.117 0.093 0.000 1.139 5 I CA -0.731 60.634 61.300 0.108 0.000 1.379 5 I CB 0.506 38.529 38.000 0.038 0.000 1.410 5 I HN 0.983 nan 8.210 nan 0.000 0.594 6 W N 3.443 124.765 121.300 0.036 0.000 2.402 6 W HA 0.024 4.683 4.660 -0.000 0.000 0.286 6 W C 1.526 178.063 176.519 0.029 0.000 1.221 6 W CA 0.858 58.223 57.345 0.033 0.000 1.257 6 W CB -1.384 28.087 29.460 0.018 0.000 1.120 6 W HN 0.715 nan 8.180 nan 0.000 0.551 7 G N 2.438 110.615 108.800 -1.039 0.000 2.421 7 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.216 7 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.216 7 G C 1.823 176.478 174.900 -0.409 0.000 1.171 7 G CA 1.640 46.063 45.100 -1.128 0.000 0.775 7 G HN 0.281 nan 8.290 nan 0.000 0.543 8 L N 0.375 121.444 121.223 -0.257 0.000 2.046 8 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 8 L C 2.589 179.418 176.870 -0.068 0.000 1.077 8 L CA 1.360 55.994 54.840 -0.343 0.000 0.747 8 L CB -0.489 41.272 42.059 -0.497 0.000 0.896 8 L HN 0.165 nan 8.230 nan 0.000 0.432 9 D N 0.467 120.898 120.400 0.051 0.000 2.133 9 D HA -0.246 4.394 4.640 -0.000 0.000 0.195 9 D C 2.250 178.661 176.300 0.185 0.000 0.997 9 D CA 1.341 55.443 54.000 0.171 0.000 0.840 9 D CB 0.082 40.995 40.800 0.188 0.000 0.947 9 D HN -0.028 nan 8.370 nan 0.000 0.452 10 R N 0.569 121.169 120.500 0.166 0.000 2.115 10 R HA 0.008 4.348 4.340 -0.000 0.000 0.230 10 R C 2.345 178.751 176.300 0.176 0.000 1.111 10 R CA 1.177 57.397 56.100 0.200 0.000 0.976 10 R CB -0.706 29.750 30.300 0.261 0.000 0.870 10 R HN 0.518 nan 8.270 nan 0.000 0.445 11 I N -1.379 119.270 120.570 0.131 0.000 3.419 11 I HA 0.110 4.280 4.170 -0.000 0.000 0.286 11 I C 0.385 176.586 176.117 0.139 0.000 1.268 11 I CA 0.842 62.229 61.300 0.145 0.000 1.414 11 I CB -0.218 37.831 38.000 0.081 0.000 1.074 11 I HN -0.009 nan 8.210 nan 0.000 0.457 12 D N 1.828 122.329 120.400 0.167 0.000 2.358 12 D HA 0.020 4.660 4.640 -0.000 0.000 0.224 12 D C 0.270 176.655 176.300 0.143 0.000 1.123 12 D CA -0.131 53.890 54.000 0.034 0.000 0.833 12 D CB 0.016 40.856 40.800 0.067 0.000 0.946 12 D HN 0.767 nan 8.370 nan 0.000 0.505 13 Q N -1.634 118.354 119.800 0.313 0.000 2.435 13 Q HA 0.449 4.789 4.340 -0.000 0.000 0.282 13 Q C -0.011 176.190 176.000 0.335 0.000 1.020 13 Q CA -1.048 54.962 55.803 0.344 0.000 0.820 13 Q CB 1.359 30.218 28.738 0.202 0.000 1.436 13 Q HN -0.323 nan 8.270 nan 0.000 0.395 14 R N 0.506 121.128 120.500 0.204 0.000 2.062 14 R HA 0.241 4.580 4.340 -0.000 0.000 0.226 14 R C 0.067 176.413 176.300 0.076 0.000 1.125 14 R CA 0.873 57.015 56.100 0.070 0.000 0.966 14 R CB -0.270 30.019 30.300 -0.018 0.000 0.861 14 R HN 0.627 nan 8.270 nan 0.000 0.433 15 N N 0.088 118.835 118.700 0.078 0.000 2.312 15 N HA 0.316 5.056 4.740 -0.000 0.000 0.296 15 N C -0.433 175.117 175.510 0.067 0.000 1.193 15 N CA -0.593 52.491 53.050 0.057 0.000 0.773 15 N CB 2.098 40.607 38.487 0.037 0.000 1.435 15 N HN -0.124 nan 8.380 nan 0.000 0.484 16 L N 1.626 122.879 121.223 0.049 0.000 2.453 16 L HA 0.355 4.695 4.340 -0.000 0.000 0.261 16 L C -1.453 175.438 176.870 0.034 0.000 1.179 16 L CA -1.230 53.637 54.840 0.044 0.000 0.813 16 L CB 0.021 42.093 42.059 0.022 0.000 1.110 16 L HN 0.355 nan 8.230 nan 0.000 0.466 17 P HA 0.241 nan 4.420 nan 0.000 0.276 17 P C -0.744 176.592 177.300 0.060 0.000 1.244 17 P CA -0.631 62.490 63.100 0.036 0.000 0.801 17 P CB 0.769 32.485 31.700 0.026 0.000 1.006 18 L N 1.570 122.836 121.223 0.071 0.000 2.506 18 L HA 0.006 4.346 4.340 -0.000 0.000 0.281 18 L C 1.355 178.276 176.870 0.085 0.000 1.228 18 L CA 0.376 55.277 54.840 0.101 0.000 0.850 18 L CB -0.052 42.081 42.059 0.123 0.000 1.110 18 L HN 0.535 nan 8.230 nan 0.000 0.496 19 D N 1.227 121.683 120.400 0.094 0.000 2.479 19 D HA 0.044 4.684 4.640 -0.000 0.000 0.218 19 D C 0.642 176.989 176.300 0.078 0.000 1.177 19 D CA -0.465 53.580 54.000 0.076 0.000 0.830 19 D CB 0.229 41.071 40.800 0.070 0.000 1.014 19 D HN 0.536 nan 8.370 nan 0.000 0.503 20 R N -0.695 119.863 120.500 0.096 0.000 3.875 20 R HA -0.137 4.203 4.340 -0.000 0.000 0.321 20 R C -0.615 175.745 176.300 0.100 0.000 1.196 20 R CA 0.704 56.863 56.100 0.098 0.000 0.868 20 R CB -2.214 28.131 30.300 0.075 0.000 1.333 20 R HN 0.311 nan 8.270 nan 0.000 0.522 21 N N -0.001 118.765 118.700 0.111 0.000 2.238 21 N HA 0.233 4.973 4.740 -0.000 0.000 0.302 21 N C -1.653 173.958 175.510 0.169 0.000 1.072 21 N CA -0.472 52.642 53.050 0.108 0.000 0.792 21 N CB 1.752 40.278 38.487 0.065 0.000 1.425 21 N HN 0.018 nan 8.380 nan 0.000 0.478 22 Y N 1.914 122.232 120.300 0.030 0.000 2.345 22 Y HA 0.381 4.930 4.550 -0.001 0.000 0.331 22 Y C -0.943 174.963 175.900 0.010 0.000 0.959 22 Y CA -0.779 57.334 58.100 0.022 0.000 1.204 22 Y CB 0.346 38.818 38.460 0.020 0.000 1.135 22 Y HN 0.427 nan 8.280 nan 0.000 0.477 23 N N 3.921 122.373 118.700 -0.414 0.000 2.473 23 N HA 0.807 5.546 4.740 -0.000 0.000 0.291 23 N C -1.373 173.762 175.510 -0.625 0.000 1.083 23 N CA -0.506 52.309 53.050 -0.391 0.000 0.951 23 N CB 1.469 39.846 38.487 -0.182 0.000 1.164 23 N HN 0.685 nan 8.380 nan 0.000 0.480 24 A N 1.283 123.837 122.820 -0.444 0.000 2.520 24 A HA 0.433 4.753 4.320 -0.000 0.000 0.298 24 A C -0.507 176.969 177.584 -0.179 0.000 1.051 24 A CA -0.779 51.067 52.037 -0.318 0.000 0.690 24 A CB 1.045 19.854 19.000 -0.318 0.000 1.281 24 A HN 0.883 nan 8.150 nan 0.000 0.402 25 N N -0.384 118.245 118.700 -0.119 0.000 2.282 25 N HA 0.359 5.099 4.740 -0.000 0.000 0.185 25 N C -0.929 174.204 175.510 -0.628 0.000 1.099 25 N CA 0.513 53.378 53.050 -0.308 0.000 0.878 25 N CB 0.410 38.741 38.487 -0.260 0.000 0.993 25 N HN 0.584 nan 8.380 nan 0.000 0.481 26 F N -0.449 119.506 119.950 0.007 0.000 2.629 26 F HA 0.281 4.808 4.527 -0.000 0.000 0.316 26 F C -0.396 175.438 175.800 0.056 0.000 1.081 26 F CA -1.137 56.891 58.000 0.047 0.000 0.954 26 F CB 1.512 40.559 39.000 0.078 0.000 1.337 26 F HN -0.104 nan 8.300 nan 0.000 0.474 27 D N -1.512 119.054 120.400 0.277 0.000 2.538 27 D HA 0.279 4.918 4.640 -0.000 0.000 0.241 27 D C 1.150 177.568 176.300 0.196 0.000 1.297 27 D CA 0.392 54.512 54.000 0.200 0.000 0.804 27 D CB 0.590 41.476 40.800 0.143 0.000 1.122 27 D HN 0.856 nan 8.370 nan 0.000 0.519 28 G N 0.422 109.350 108.800 0.212 0.000 2.157 28 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.248 28 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.248 28 G C -0.014 174.959 174.900 0.121 0.000 0.979 28 G CA -0.170 45.008 45.100 0.130 0.000 0.650 28 G HN 0.385 nan 8.290 nan 0.000 0.529 29 F N 1.678 121.675 119.950 0.079 0.000 2.612 29 F HA 0.362 4.888 4.527 -0.001 0.000 0.389 29 F C 1.579 177.412 175.800 0.054 0.000 1.055 29 F CA 1.752 59.789 58.000 0.060 0.000 1.232 29 F CB 0.411 39.449 39.000 0.064 0.000 1.044 29 F HN 1.244 nan 8.300 nan 0.000 0.560 30 G N 3.603 111.874 108.800 -0.881 0.000 2.148 30 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.254 30 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.254 30 G C -0.537 174.222 174.900 -0.236 0.000 0.981 30 G CA 0.097 44.859 45.100 -0.564 0.000 0.670 30 G HN 0.844 nan 8.290 nan 0.000 0.528 31 V N -0.032 119.779 119.914 -0.172 0.000 2.864 31 V HA 0.835 4.955 4.120 -0.000 0.000 0.314 31 V C 0.225 176.249 176.094 -0.117 0.000 1.073 31 V CA -0.296 61.948 62.300 -0.093 0.000 0.956 31 V CB 2.179 33.977 31.823 -0.041 0.000 1.023 31 V HN 0.259 nan 8.190 nan 0.000 0.435 32 T N 2.758 117.248 114.554 -0.107 0.000 2.848 32 T HA 0.712 5.062 4.350 -0.000 0.000 0.285 32 T C -0.342 174.218 174.700 -0.234 0.000 0.995 32 T CA -0.313 61.659 62.100 -0.214 0.000 0.970 32 T CB 1.614 70.331 68.868 -0.251 0.000 0.976 32 T HN 0.969 nan 8.240 nan 0.000 0.441 33 A N 3.036 125.677 122.820 -0.299 0.000 2.288 33 A HA 0.707 5.026 4.320 -0.000 0.000 0.320 33 A C -1.263 176.104 177.584 -0.362 0.000 1.217 33 A CA -0.591 51.312 52.037 -0.223 0.000 0.840 33 A CB 0.288 19.201 19.000 -0.145 0.000 1.179 33 A HN 0.842 nan 8.150 nan 0.000 0.504 34 Y N 1.944 122.198 120.300 -0.076 0.000 2.367 34 Y HA 0.396 4.946 4.550 -0.000 0.000 0.342 34 Y C 0.138 175.996 175.900 -0.070 0.000 0.979 34 Y CA -0.306 57.771 58.100 -0.038 0.000 1.161 34 Y CB 1.592 40.054 38.460 0.004 0.000 1.155 34 Y HN 0.357 nan 8.280 nan 0.000 0.503 35 V N 6.443 126.376 119.914 0.033 0.000 2.318 35 V HA 0.254 4.373 4.120 -0.000 0.000 0.271 35 V C 0.061 176.180 176.094 0.042 0.000 1.030 35 V CA -0.647 61.657 62.300 0.006 0.000 0.844 35 V CB 0.276 32.070 31.823 -0.049 0.000 1.015 35 V HN 0.606 nan 8.190 nan 0.000 0.460 36 I N 5.329 125.936 120.570 0.061 0.000 2.287 36 I HA 0.466 4.635 4.170 -0.000 0.000 0.290 36 I C 0.220 176.380 176.117 0.072 0.000 1.069 36 I CA 0.510 61.858 61.300 0.080 0.000 1.237 36 I CB 0.413 38.477 38.000 0.107 0.000 1.418 36 I HN 0.660 nan 8.210 nan 0.000 0.481 37 D N 2.318 122.751 120.400 0.056 0.000 4.052 37 D HA 0.040 4.679 4.640 -0.000 0.000 0.347 37 D C 0.687 176.998 176.300 0.019 0.000 1.574 37 D CA 0.045 54.083 54.000 0.064 0.000 0.972 37 D CB 1.081 41.950 40.800 0.115 0.000 1.472 37 D HN 0.352 nan 8.370 nan 0.000 0.623 38 T N -0.714 113.848 114.554 0.012 0.000 3.169 38 T HA 0.504 4.853 4.350 -0.000 0.000 0.250 38 T C 0.977 175.632 174.700 -0.075 0.000 1.111 38 T CA 1.018 63.087 62.100 -0.051 0.000 1.010 38 T CB -0.106 68.712 68.868 -0.083 0.000 0.984 38 T HN 0.857 nan 8.240 nan 0.000 0.537 39 G N 0.007 108.774 108.800 -0.055 0.000 2.525 39 G HA2 0.187 4.147 3.960 -0.000 0.000 0.685 39 G HA3 0.187 4.147 3.960 -0.000 0.000 0.685 39 G C -1.298 173.564 174.900 -0.063 0.000 1.290 39 G CA -0.614 44.440 45.100 -0.077 0.000 0.915 39 G HN 0.775 nan 8.290 nan 0.000 0.548 40 V N 0.122 119.992 119.914 -0.074 0.000 2.760 40 V HA 0.490 4.610 4.120 -0.000 0.000 0.309 40 V C 0.423 176.511 176.094 -0.010 0.000 1.077 40 V CA -0.539 61.727 62.300 -0.056 0.000 0.910 40 V CB 1.933 33.649 31.823 -0.177 0.000 1.008 40 V HN 0.968 nan 8.190 nan 0.000 0.424 41 N N 3.127 121.885 118.700 0.097 0.000 2.406 41 N HA 0.080 4.819 4.740 -0.000 0.000 0.269 41 N C 0.865 176.503 175.510 0.214 0.000 1.210 41 N CA -0.085 53.054 53.050 0.149 0.000 0.966 41 N CB 0.222 38.831 38.487 0.204 0.000 1.293 41 N HN 0.706 nan 8.380 nan 0.000 0.491 42 N N 2.422 121.175 118.700 0.087 0.000 2.289 42 N HA -0.152 4.588 4.740 -0.000 0.000 0.184 42 N C 0.389 176.006 175.510 0.179 0.000 1.016 42 N CA 1.102 54.198 53.050 0.076 0.000 0.872 42 N CB 0.019 38.505 38.487 -0.002 0.000 0.973 42 N HN 0.629 nan 8.380 nan 0.000 0.433 43 N N -0.345 118.444 118.700 0.149 0.000 2.398 43 N HA -0.058 4.682 4.740 -0.000 0.000 0.188 43 N C -0.076 175.501 175.510 0.111 0.000 1.122 43 N CA -0.066 53.049 53.050 0.109 0.000 0.866 43 N CB 0.137 38.649 38.487 0.043 0.000 0.970 43 N HN 0.284 nan 8.380 nan 0.000 0.462 44 H N 2.307 121.452 119.070 0.125 0.000 2.897 44 H HA -0.056 4.500 4.556 0.001 0.000 0.347 44 H C 1.065 176.344 175.328 -0.081 0.000 1.068 44 H CA 0.747 56.784 56.048 -0.018 0.000 1.426 44 H CB 0.884 30.584 29.762 -0.102 0.000 1.410 44 H HN 0.403 nan 8.280 nan 0.000 0.597 45 E N 3.206 123.276 120.200 -0.216 0.000 2.265 45 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 45 E C 0.907 177.532 176.600 0.040 0.000 0.996 45 E CA 0.758 57.131 56.400 -0.045 0.000 0.832 45 E CB 0.110 29.760 29.700 -0.084 0.000 0.756 45 E HN 0.575 nan 8.360 nan 0.000 0.491 46 E N 0.171 120.436 120.200 0.109 0.000 2.265 46 E HA -0.119 4.231 4.350 -0.000 0.000 0.196 46 E C 1.352 177.784 176.600 -0.279 0.000 0.996 46 E CA 0.813 57.091 56.400 -0.203 0.000 0.832 46 E CB -0.085 29.297 29.700 -0.530 0.000 0.756 46 E HN 0.435 nan 8.360 nan 0.000 0.491 47 F N -0.210 119.804 119.950 0.108 0.000 2.698 47 F HA 0.242 4.769 4.527 -0.001 0.000 0.295 47 F C 1.688 177.513 175.800 0.041 0.000 1.124 47 F CA 0.446 58.476 58.000 0.050 0.000 1.426 47 F CB -0.405 38.615 39.000 0.034 0.000 1.120 47 F HN -0.037 nan 8.300 nan 0.000 0.583 48 G N 0.682 109.580 108.800 0.164 0.000 2.390 48 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.299 48 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.299 48 G C 1.370 176.338 174.900 0.112 0.000 1.002 48 G CA 0.502 45.667 45.100 0.108 0.000 0.979 48 G HN 1.192 nan 8.290 nan 0.000 0.513 49 G N -1.220 107.658 108.800 0.130 0.000 2.179 49 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.260 49 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.260 49 G C 1.097 176.040 174.900 0.072 0.000 0.977 49 G CA 1.145 46.299 45.100 0.091 0.000 0.641 49 G HN 0.951 nan 8.290 nan 0.000 0.533 50 R N 0.240 120.797 120.500 0.096 0.000 2.299 50 R HA 0.280 4.620 4.340 -0.000 0.000 0.197 50 R C 1.310 177.574 176.300 -0.061 0.000 0.971 50 R CA 0.798 56.920 56.100 0.036 0.000 1.030 50 R CB 0.184 30.526 30.300 0.070 0.000 0.932 50 R HN 0.309 nan 8.270 nan 0.000 0.477 51 S N 0.697 116.341 115.700 -0.094 0.000 2.480 51 S HA 0.428 4.898 4.470 -0.000 0.000 0.286 51 S C -0.328 174.191 174.600 -0.135 0.000 1.180 51 S CA -0.781 57.266 58.200 -0.255 0.000 1.075 51 S CB 1.036 63.886 63.200 -0.583 0.000 0.996 51 S HN 0.097 nan 8.310 nan 0.000 0.487 52 V N 2.148 121.981 119.914 -0.135 0.000 3.102 52 V HA 0.743 4.863 4.120 -0.000 0.000 0.312 52 V C -0.029 176.016 176.094 -0.081 0.000 1.135 52 V CA -0.925 61.330 62.300 -0.075 0.000 1.022 52 V CB 1.467 33.269 31.823 -0.033 0.000 1.056 52 V HN 0.709 nan 8.190 nan 0.000 0.436 53 S N 1.210 116.874 115.700 -0.060 0.000 2.576 53 S HA 0.587 5.057 4.470 -0.000 0.000 0.276 53 S C 0.916 175.494 174.600 -0.036 0.000 1.339 53 S CA 0.335 58.488 58.200 -0.079 0.000 1.039 53 S CB 1.247 64.391 63.200 -0.093 0.000 0.902 53 S HN 1.321 nan 8.310 nan 0.000 0.516 54 G N 0.526 109.260 108.800 -0.109 0.000 2.598 54 G HA2 0.330 4.289 3.960 -0.000 0.000 0.225 54 G HA3 0.330 4.289 3.960 -0.000 0.000 0.225 54 G C -0.830 173.863 174.900 -0.345 0.000 1.631 54 G CA 0.298 45.302 45.100 -0.160 0.000 0.821 54 G HN 0.589 nan 8.290 nan 0.000 0.610 55 Y N -0.157 119.654 120.300 -0.815 0.000 2.581 55 Y HA 0.502 5.052 4.550 -0.000 0.000 0.337 55 Y C -2.079 173.436 175.900 -0.642 0.000 1.108 55 Y CA -1.293 56.335 58.100 -0.788 0.000 1.033 55 Y CB 2.455 40.169 38.460 -1.244 0.000 1.318 55 Y HN 0.222 nan 8.280 nan 0.000 0.459 56 D N 3.635 123.358 120.400 -1.129 0.000 2.454 56 D HA 0.202 4.841 4.640 -0.000 0.000 0.225 56 D C -0.412 175.505 176.300 -0.638 0.000 1.081 56 D CA -0.111 53.483 54.000 -0.676 0.000 0.864 56 D CB 0.168 40.654 40.800 -0.524 0.000 1.040 56 D HN 0.455 nan 8.370 nan 0.000 0.517 57 F N 2.186 122.091 119.950 -0.075 0.000 2.789 57 F HA 0.013 4.540 4.527 0.000 0.000 0.300 57 F C 2.108 177.903 175.800 -0.008 0.000 1.132 57 F CA -0.057 57.977 58.000 0.058 0.000 1.404 57 F CB 0.244 39.293 39.000 0.083 0.000 1.114 57 F HN 0.280 nan 8.300 nan 0.000 0.584 58 V N -0.498 119.454 119.914 0.064 0.000 2.302 58 V HA -0.184 3.936 4.120 -0.000 0.000 0.243 58 V C 1.415 177.495 176.094 -0.024 0.000 1.036 58 V CA 1.766 64.075 62.300 0.015 0.000 1.020 58 V CB -0.205 31.601 31.823 -0.030 0.000 0.657 58 V HN 0.160 nan 8.190 nan 0.000 0.453 59 D N -0.748 119.597 120.400 -0.090 0.000 2.395 59 D HA 0.107 4.747 4.640 -0.000 0.000 0.213 59 D C -0.036 176.191 176.300 -0.123 0.000 1.110 59 D CA -0.027 53.913 54.000 -0.100 0.000 0.835 59 D CB -0.079 40.649 40.800 -0.120 0.000 0.965 59 D HN 0.310 nan 8.370 nan 0.000 0.505 60 N N 2.885 121.495 118.700 -0.151 0.000 2.642 60 N HA -0.179 4.560 4.740 -0.000 0.000 0.269 60 N C -0.828 174.519 175.510 -0.272 0.000 1.073 60 N CA 1.297 54.258 53.050 -0.148 0.000 0.748 60 N CB -0.809 37.703 38.487 0.042 0.000 0.894 60 N HN 0.488 nan 8.380 nan 0.000 0.548 61 D N -2.806 117.233 120.400 -0.602 0.000 2.664 61 D HA 0.669 5.309 4.640 -0.000 0.000 0.292 61 D C 0.240 176.094 176.300 -0.744 0.000 1.214 61 D CA -0.358 53.353 54.000 -0.482 0.000 0.932 61 D CB 0.255 40.890 40.800 -0.275 0.000 1.420 61 D HN -0.053 nan 8.370 nan 0.000 0.471 62 A N -0.622 121.958 122.820 -0.400 0.000 2.275 62 A HA 0.195 4.515 4.320 -0.000 0.000 0.212 62 A C 0.247 177.681 177.584 -0.249 0.000 1.201 62 A CA 0.156 52.014 52.037 -0.298 0.000 0.843 62 A CB -0.351 18.591 19.000 -0.097 0.000 0.873 62 A HN 0.453 nan 8.150 nan 0.000 0.492 63 D N 0.405 120.647 120.400 -0.264 0.000 2.461 63 D HA 0.247 4.886 4.640 -0.000 0.000 0.240 63 D C 0.405 176.578 176.300 -0.212 0.000 1.094 63 D CA 0.074 53.962 54.000 -0.187 0.000 0.868 63 D CB 1.052 41.770 40.800 -0.135 0.000 1.062 63 D HN 0.091 nan 8.370 nan 0.000 0.530 64 S N 1.357 116.939 115.700 -0.197 0.000 2.677 64 S HA 0.155 4.625 4.470 -0.000 0.000 0.246 64 S C 0.619 175.140 174.600 -0.132 0.000 1.005 64 S CA -0.665 57.423 58.200 -0.187 0.000 1.062 64 S CB -0.308 62.775 63.200 -0.194 0.000 0.778 64 S HN 0.206 nan 8.310 nan 0.000 0.461 65 S N 2.823 118.456 115.700 -0.111 0.000 2.558 65 S HA 0.086 4.556 4.470 -0.000 0.000 0.287 65 S C 0.000 174.546 174.600 -0.090 0.000 1.321 65 S CA 0.003 58.158 58.200 -0.075 0.000 1.048 65 S CB 0.291 63.457 63.200 -0.057 0.000 0.844 65 S HN 0.644 nan 8.310 nan 0.000 0.512 66 D N 0.317 120.674 120.400 -0.073 0.000 2.233 66 D HA 0.320 4.960 4.640 -0.000 0.000 0.240 66 D C 0.356 176.528 176.300 -0.213 0.000 1.074 66 D CA -0.893 53.030 54.000 -0.128 0.000 0.838 66 D CB 0.627 41.374 40.800 -0.088 0.000 1.124 66 D HN 0.565 nan 8.370 nan 0.000 0.475 67 c N 3.118 121.507 118.600 -0.351 0.000 2.863 67 c HA 0.459 5.029 4.570 -0.000 0.000 0.284 67 c C 1.010 174.592 174.090 -0.848 0.000 1.426 67 c CA -0.808 55.183 56.329 -0.563 0.000 1.782 67 c CB -1.094 41.240 42.510 -0.293 0.000 2.554 67 c HN 0.654 nan 8.230 nan 0.000 0.566 68 N N 0.735 118.941 118.700 -0.824 0.000 2.672 68 N HA 0.264 5.004 4.740 -0.000 0.000 0.229 68 N C 1.565 176.572 175.510 -0.838 0.000 1.043 68 N CA 1.487 54.134 53.050 -0.671 0.000 0.932 68 N CB 1.134 39.426 38.487 -0.326 0.000 1.500 68 N HN 0.614 nan 8.380 nan 0.000 0.445 69 G N 0.100 108.405 108.800 -0.824 0.000 2.481 69 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.200 69 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.200 69 G C 0.882 175.436 174.900 -0.575 0.000 1.012 69 G CA 0.572 44.867 45.100 -1.342 0.000 0.676 69 G HN 0.550 nan 8.290 nan 0.000 0.488 70 H N 0.853 119.742 119.070 -0.301 0.000 2.290 70 H HA 0.088 4.643 4.556 -0.000 0.000 0.298 70 H C 2.737 178.100 175.328 0.058 0.000 1.087 70 H CA 3.311 59.373 56.048 0.024 0.000 1.291 70 H CB -0.532 29.232 29.762 0.003 0.000 1.369 70 H HN 0.467 nan 8.280 nan 0.000 0.492 71 G N -1.167 107.715 108.800 0.137 0.000 2.440 71 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.218 71 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.218 71 G C 1.763 176.695 174.900 0.054 0.000 1.154 71 G CA 1.375 46.523 45.100 0.079 0.000 0.767 71 G HN 0.468 nan 8.290 nan 0.000 0.552 72 T N -0.436 114.151 114.554 0.056 0.000 2.777 72 T HA -0.105 4.245 4.350 -0.000 0.000 0.266 72 T C 2.027 176.832 174.700 0.175 0.000 1.040 72 T CA 1.236 63.415 62.100 0.132 0.000 1.141 72 T CB -0.346 68.585 68.868 0.104 0.000 0.868 72 T HN 0.418 nan 8.240 nan 0.000 0.444 73 H N 0.661 119.781 119.070 0.083 0.000 2.357 73 H HA -0.004 4.552 4.556 -0.000 0.000 0.301 73 H C 2.239 177.574 175.328 0.012 0.000 1.082 73 H CA 1.283 57.394 56.048 0.106 0.000 1.342 73 H CB -0.301 29.600 29.762 0.231 0.000 1.389 73 H HN 0.156 nan 8.280 nan 0.000 0.511 74 V N 1.311 121.295 119.914 0.117 0.000 2.295 74 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 74 V C 3.053 179.154 176.094 0.011 0.000 1.049 74 V CA 1.664 63.977 62.300 0.022 0.000 1.024 74 V CB -1.195 30.611 31.823 -0.029 0.000 0.648 74 V HN 0.568 nan 8.190 nan 0.000 0.447 75 A N 0.388 123.241 122.820 0.054 0.000 1.933 75 A HA -0.098 4.222 4.320 -0.000 0.000 0.218 75 A C 2.401 180.126 177.584 0.235 0.000 1.175 75 A CA 1.905 53.983 52.037 0.070 0.000 0.628 75 A CB -1.171 17.802 19.000 -0.045 0.000 0.814 75 A HN 0.545 nan 8.150 nan 0.000 0.444 76 G N -1.215 107.720 108.800 0.225 0.000 2.422 76 G HA2 -0.144 3.815 3.960 -0.000 0.000 0.218 76 G HA3 -0.144 3.815 3.960 -0.000 0.000 0.218 76 G C 1.536 176.404 174.900 -0.053 0.000 1.146 76 G CA 1.601 46.730 45.100 0.048 0.000 0.769 76 G HN 0.432 nan 8.290 nan 0.000 0.547 77 T N 1.209 115.679 114.554 -0.141 0.000 2.867 77 T HA 0.015 4.365 4.350 -0.000 0.000 0.268 77 T C 2.374 176.934 174.700 -0.233 0.000 1.057 77 T CA 0.737 62.675 62.100 -0.270 0.000 1.136 77 T CB -0.090 68.553 68.868 -0.375 0.000 0.874 77 T HN 0.271 nan 8.240 nan 0.000 0.466 78 I N 0.492 120.990 120.570 -0.121 0.000 2.202 78 I HA -0.004 4.166 4.170 -0.000 0.000 0.242 78 I C 2.423 178.520 176.117 -0.032 0.000 1.091 78 I CA 1.464 62.713 61.300 -0.085 0.000 1.368 78 I CB -0.187 37.779 38.000 -0.057 0.000 1.058 78 I HN 0.342 nan 8.210 nan 0.000 0.410 79 G N -0.206 108.621 108.800 0.045 0.000 3.581 79 G HA2 0.259 4.219 3.960 -0.000 0.000 0.248 79 G HA3 0.259 4.219 3.960 -0.000 0.000 0.248 79 G C 0.590 175.583 174.900 0.154 0.000 1.037 79 G CA 0.116 45.280 45.100 0.107 0.000 0.902 79 G HN 0.389 nan 8.290 nan 0.000 0.512 80 G N 0.807 109.652 108.800 0.076 0.000 2.441 80 G HA2 0.354 4.314 3.960 -0.000 0.000 0.243 80 G HA3 0.354 4.314 3.960 -0.000 0.000 0.243 80 G C 0.995 175.862 174.900 -0.056 0.000 1.281 80 G CA 0.488 45.550 45.100 -0.063 0.000 0.854 80 G HN 0.101 nan 8.290 nan 0.000 0.560 81 S N 1.210 116.865 115.700 -0.074 0.000 2.359 81 S HA -0.173 4.297 4.470 -0.000 0.000 0.224 81 S C 2.322 176.830 174.600 -0.153 0.000 1.035 81 S CA 1.671 59.828 58.200 -0.072 0.000 1.018 81 S CB -0.166 62.997 63.200 -0.061 0.000 0.876 81 S HN 0.749 nan 8.310 nan 0.000 0.448 82 Q N -1.127 118.482 119.800 -0.319 0.000 2.165 82 Q HA 0.089 4.429 4.340 -0.000 0.000 0.197 82 Q C 0.696 176.362 176.000 -0.556 0.000 0.952 82 Q CA 0.881 56.331 55.803 -0.588 0.000 0.848 82 Q CB 0.076 28.122 28.738 -1.153 0.000 0.931 82 Q HN 0.667 nan 8.270 nan 0.000 0.470 83 Y N -0.579 119.659 120.300 -0.104 0.000 2.660 83 Y HA 0.375 4.924 4.550 -0.000 0.000 0.254 83 Y C 0.728 176.510 175.900 -0.198 0.000 1.176 83 Y CA -0.881 57.128 58.100 -0.152 0.000 1.195 83 Y CB 1.166 39.530 38.460 -0.161 0.000 1.190 83 Y HN -0.028 nan 8.280 nan 0.000 0.535 84 G N -0.536 108.224 108.800 -0.067 0.000 2.489 84 G HA2 0.403 4.363 3.960 -0.000 0.000 0.327 84 G HA3 0.403 4.363 3.960 -0.000 0.000 0.327 84 G C 0.406 175.224 174.900 -0.136 0.000 1.189 84 G CA -0.413 44.621 45.100 -0.110 0.000 0.962 84 G HN -0.038 nan 8.290 nan 0.000 0.486 85 V N 0.627 120.446 119.914 -0.158 0.000 2.407 85 V HA 0.171 4.290 4.120 -0.000 0.000 0.245 85 V C 1.741 177.902 176.094 0.112 0.000 1.041 85 V CA 1.899 64.134 62.300 -0.109 0.000 1.040 85 V CB -0.239 31.513 31.823 -0.118 0.000 0.671 85 V HN 0.825 nan 8.190 nan 0.000 0.455 86 A N -0.362 122.498 122.820 0.067 0.000 2.508 86 A HA 0.455 4.774 4.320 -0.000 0.000 0.336 86 A C 0.704 178.345 177.584 0.095 0.000 1.360 86 A CA -0.453 51.645 52.037 0.102 0.000 0.841 86 A CB 0.363 19.402 19.000 0.065 0.000 1.136 86 A HN 0.348 nan 8.150 nan 0.000 0.489 87 K N 0.778 121.246 120.400 0.114 0.000 2.525 87 K HA 0.062 4.382 4.320 -0.000 0.000 0.192 87 K C 0.391 177.053 176.600 0.103 0.000 1.029 87 K CA 0.408 56.751 56.287 0.093 0.000 1.029 87 K CB 0.239 32.788 32.500 0.082 0.000 0.814 87 K HN 0.555 nan 8.250 nan 0.000 0.503 88 N N 0.636 119.413 118.700 0.128 0.000 2.365 88 N HA 0.037 4.777 4.740 -0.000 0.000 0.257 88 N C -0.877 174.715 175.510 0.136 0.000 1.287 88 N CA 0.002 53.149 53.050 0.160 0.000 0.882 88 N CB 1.212 39.837 38.487 0.229 0.000 1.250 88 N HN -0.095 nan 8.380 nan 0.000 0.507 89 V N 1.421 121.384 119.914 0.081 0.000 2.924 89 V HA 0.155 4.275 4.120 -0.000 0.000 0.305 89 V C 0.084 176.161 176.094 -0.028 0.000 1.073 89 V CA -0.311 61.996 62.300 0.012 0.000 1.098 89 V CB 0.882 32.703 31.823 -0.004 0.000 1.000 89 V HN 0.221 nan 8.190 nan 0.000 0.484 90 N N 5.278 123.920 118.700 -0.096 0.000 2.518 90 N HA 0.380 5.120 4.740 -0.000 0.000 0.283 90 N C -0.798 174.591 175.510 -0.202 0.000 1.119 90 N CA -0.332 52.636 53.050 -0.137 0.000 0.983 90 N CB 1.469 39.859 38.487 -0.161 0.000 1.139 90 N HN 0.411 nan 8.380 nan 0.000 0.465 91 I N 1.994 122.421 120.570 -0.238 0.000 2.474 91 I HA 0.353 4.523 4.170 -0.000 0.000 0.294 91 I C -0.229 175.697 176.117 -0.318 0.000 1.005 91 I CA -0.755 60.354 61.300 -0.319 0.000 1.113 91 I CB 1.788 39.517 38.000 -0.453 0.000 1.289 91 I HN 0.044 nan 8.210 nan 0.000 0.436 92 V N 4.387 124.099 119.914 -0.338 0.000 2.531 92 V HA 0.550 4.670 4.120 -0.000 0.000 0.301 92 V C 0.522 176.542 176.094 -0.124 0.000 1.034 92 V CA -0.732 61.440 62.300 -0.215 0.000 0.865 92 V CB 1.903 33.599 31.823 -0.212 0.000 0.995 92 V HN 0.915 nan 8.190 nan 0.000 0.424 93 G N 3.205 111.935 108.800 -0.116 0.000 2.355 93 G HA2 0.488 4.448 3.960 -0.000 0.000 0.276 93 G HA3 0.488 4.448 3.960 -0.000 0.000 0.276 93 G C -0.585 174.255 174.900 -0.101 0.000 1.198 93 G CA -0.170 44.866 45.100 -0.107 0.000 0.876 93 G HN 0.600 nan 8.290 nan 0.000 0.478 94 V N 4.035 123.921 119.914 -0.046 0.000 2.289 94 V HA 0.294 4.414 4.120 -0.000 0.000 0.272 94 V C 0.537 176.638 176.094 0.011 0.000 1.026 94 V CA -0.860 61.414 62.300 -0.043 0.000 0.807 94 V CB 0.715 32.584 31.823 0.077 0.000 1.044 94 V HN 0.820 nan 8.190 nan 0.000 0.443 95 R N 3.434 123.913 120.500 -0.036 0.000 2.242 95 R HA 0.355 4.695 4.340 -0.000 0.000 0.334 95 R C 0.596 176.937 176.300 0.069 0.000 1.071 95 R CA 0.079 56.166 56.100 -0.022 0.000 0.922 95 R CB 1.001 31.241 30.300 -0.101 0.000 1.023 95 R HN 0.639 nan 8.270 nan 0.000 0.458 96 V N 2.631 122.582 119.914 0.063 0.000 3.432 96 V HA 0.328 4.447 4.120 -0.000 0.000 0.298 96 V C -0.141 175.965 176.094 0.020 0.000 1.464 96 V CA -0.257 62.089 62.300 0.076 0.000 1.046 96 V CB 0.057 31.913 31.823 0.055 0.000 0.887 96 V HN 0.450 nan 8.190 nan 0.000 0.441 97 L N 2.120 123.336 121.223 -0.012 0.000 2.365 97 L HA 0.702 5.042 4.340 -0.000 0.000 0.273 97 L C 0.664 177.495 176.870 -0.065 0.000 1.000 97 L CA -0.417 54.397 54.840 -0.044 0.000 0.819 97 L CB 2.186 44.205 42.059 -0.066 0.000 1.284 97 L HN 0.307 nan 8.230 nan 0.000 0.418 98 S N 0.110 115.769 115.700 -0.069 0.000 2.617 98 S HA 0.025 4.495 4.470 -0.000 0.000 0.255 98 S C 1.221 175.751 174.600 -0.115 0.000 1.318 98 S CA -0.554 57.597 58.200 -0.082 0.000 0.978 98 S CB 0.746 63.906 63.200 -0.067 0.000 0.961 98 S HN 0.735 nan 8.310 nan 0.000 0.582 99 c N 1.260 119.783 118.600 -0.128 0.000 2.419 99 c HA -0.009 4.561 4.570 -0.000 0.000 0.281 99 c C 3.106 177.102 174.090 -0.157 0.000 1.336 99 c CA 0.932 57.154 56.329 -0.178 0.000 1.770 99 c CB -2.052 40.354 42.510 -0.172 0.000 1.929 99 c HN 1.007 nan 8.230 nan 0.000 0.509 100 S N -0.093 115.542 115.700 -0.108 0.000 2.562 100 S HA 0.303 4.773 4.470 -0.000 0.000 0.221 100 S C 1.529 176.076 174.600 -0.087 0.000 0.975 100 S CA 1.141 59.292 58.200 -0.082 0.000 0.918 100 S CB -0.326 62.839 63.200 -0.058 0.000 0.772 100 S HN 1.112 nan 8.310 nan 0.000 0.531 101 G N 1.071 109.806 108.800 -0.108 0.000 2.175 101 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 101 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 101 G C 0.115 174.950 174.900 -0.108 0.000 0.982 101 G CA 0.140 45.162 45.100 -0.129 0.000 0.641 101 G HN 1.385 nan 8.290 nan 0.000 0.527 102 S N -0.405 115.248 115.700 -0.079 0.000 2.617 102 S HA 0.896 5.366 4.470 -0.000 0.000 0.283 102 S C 0.403 174.973 174.600 -0.050 0.000 1.189 102 S CA 0.454 58.618 58.200 -0.061 0.000 1.036 102 S CB 2.565 65.737 63.200 -0.047 0.000 1.014 102 S HN 1.813 nan 8.310 nan 0.000 0.522 103 G N 0.374 109.150 108.800 -0.040 0.000 2.788 103 G HA2 0.699 4.659 3.960 -0.000 0.000 0.293 103 G HA3 0.699 4.659 3.960 -0.000 0.000 0.293 103 G C -0.774 174.113 174.900 -0.021 0.000 1.392 103 G CA -0.309 44.776 45.100 -0.026 0.000 0.810 103 G HN 1.144 nan 8.290 nan 0.000 0.508 104 T N -3.214 111.332 114.554 -0.014 0.000 2.912 104 T HA 0.531 4.881 4.350 -0.000 0.000 0.288 104 T C 1.179 175.867 174.700 -0.021 0.000 1.030 104 T CA 0.306 62.398 62.100 -0.014 0.000 1.020 104 T CB 1.554 70.418 68.868 -0.006 0.000 1.056 104 T HN 0.300 nan 8.240 nan 0.000 0.480 105 T N 1.771 116.310 114.554 -0.024 0.000 2.746 105 T HA -0.141 4.209 4.350 -0.000 0.000 0.267 105 T C 2.299 176.975 174.700 -0.041 0.000 1.039 105 T CA 2.045 64.126 62.100 -0.030 0.000 1.142 105 T CB -0.621 68.230 68.868 -0.028 0.000 0.866 105 T HN 0.888 nan 8.240 nan 0.000 0.444 106 S N 1.174 116.853 115.700 -0.036 0.000 2.406 106 S HA 0.050 4.520 4.470 -0.000 0.000 0.228 106 S C 2.396 176.955 174.600 -0.069 0.000 1.020 106 S CA 0.994 59.166 58.200 -0.047 0.000 0.965 106 S CB -0.946 62.238 63.200 -0.027 0.000 0.798 106 S HN 0.509 nan 8.310 nan 0.000 0.488 107 G N 1.592 110.366 108.800 -0.044 0.000 2.402 107 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.216 107 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.216 107 G C 1.419 176.242 174.900 -0.128 0.000 1.162 107 G CA 0.933 46.004 45.100 -0.048 0.000 0.777 107 G HN 0.465 nan 8.290 nan 0.000 0.539 108 V N 1.223 121.089 119.914 -0.079 0.000 2.343 108 V HA -0.164 3.956 4.120 -0.000 0.000 0.247 108 V C 2.775 178.801 176.094 -0.114 0.000 1.051 108 V CA 1.517 63.775 62.300 -0.072 0.000 1.036 108 V CB -0.422 31.383 31.823 -0.029 0.000 0.654 108 V HN 0.386 nan 8.190 nan 0.000 0.451 109 I N 0.081 120.580 120.570 -0.119 0.000 2.208 109 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 109 I C 2.582 178.576 176.117 -0.205 0.000 1.097 109 I CA 1.673 62.897 61.300 -0.127 0.000 1.363 109 I CB -0.399 37.542 38.000 -0.099 0.000 1.051 109 I HN 0.255 nan 8.210 nan 0.000 0.413 110 S N 0.622 116.114 115.700 -0.347 0.000 2.368 110 S HA -0.137 4.333 4.470 -0.000 0.000 0.225 110 S C 2.117 176.193 174.600 -0.874 0.000 1.030 110 S CA 1.396 59.220 58.200 -0.627 0.000 0.999 110 S CB -0.710 61.954 63.200 -0.894 0.000 0.844 110 S HN 0.660 nan 8.310 nan 0.000 0.459 111 G N 1.205 109.528 108.800 -0.795 0.000 2.418 111 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.217 111 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.217 111 G C 1.452 176.376 174.900 0.041 0.000 1.158 111 G CA 0.942 45.859 45.100 -0.305 0.000 0.771 111 G HN 0.422 nan 8.290 nan 0.000 0.545 112 V N 1.408 121.330 119.914 0.013 0.000 2.295 112 V HA -0.149 3.970 4.120 -0.000 0.000 0.246 112 V C 2.580 178.734 176.094 0.099 0.000 1.049 112 V CA 2.180 64.559 62.300 0.131 0.000 1.024 112 V CB -0.457 31.385 31.823 0.032 0.000 0.648 112 V HN 0.249 nan 8.190 nan 0.000 0.447 113 D N -1.286 119.116 120.400 0.004 0.000 2.149 113 D HA -0.229 4.411 4.640 -0.000 0.000 0.198 113 D C 1.694 178.028 176.300 0.056 0.000 0.990 113 D CA 1.351 55.349 54.000 -0.004 0.000 0.839 113 D CB -0.313 40.461 40.800 -0.043 0.000 0.948 113 D HN 0.659 nan 8.370 nan 0.000 0.460 114 W N 1.080 122.345 121.300 -0.057 0.000 2.358 114 W HA -0.190 4.470 4.660 -0.000 0.000 0.303 114 W C 2.098 178.596 176.519 -0.034 0.000 1.208 114 W CA 1.106 58.466 57.345 0.026 0.000 1.274 114 W CB -0.173 29.424 29.460 0.228 0.000 1.138 114 W HN -0.233 nan 8.180 nan 0.000 0.515 115 V N 1.084 121.155 119.914 0.261 0.000 2.295 115 V HA -0.307 3.812 4.120 -0.000 0.000 0.246 115 V C 2.496 178.452 176.094 -0.229 0.000 1.049 115 V CA 2.163 64.408 62.300 -0.092 0.000 1.024 115 V CB -1.678 30.142 31.823 -0.006 0.000 0.648 115 V HN 0.313 nan 8.190 nan 0.000 0.447 116 A N -0.782 122.000 122.820 -0.063 0.000 1.908 116 A HA -0.312 4.007 4.320 -0.000 0.000 0.218 116 A C 2.145 179.627 177.584 -0.170 0.000 1.181 116 A CA 2.132 54.120 52.037 -0.082 0.000 0.627 116 A CB -0.483 18.490 19.000 -0.044 0.000 0.818 116 A HN 0.648 nan 8.150 nan 0.000 0.445 117 Q N -1.270 118.395 119.800 -0.226 0.000 2.311 117 Q HA -0.047 4.292 4.340 -0.000 0.000 0.203 117 Q C 0.945 176.717 176.000 -0.381 0.000 0.954 117 Q CA 1.376 57.019 55.803 -0.268 0.000 0.885 117 Q CB 0.002 28.586 28.738 -0.257 0.000 0.963 117 Q HN 0.792 nan 8.270 nan 0.000 0.471 118 N N -0.643 117.712 118.700 -0.574 0.000 2.181 118 N HA 0.194 4.934 4.740 -0.000 0.000 0.207 118 N C -0.673 174.584 175.510 -0.422 0.000 1.182 118 N CA -0.023 52.637 53.050 -0.651 0.000 0.893 118 N CB 0.900 38.566 38.487 -1.369 0.000 1.032 118 N HN 0.064 nan 8.380 nan 0.000 0.513 119 A N 0.503 123.081 122.820 -0.402 0.000 2.498 119 A HA 0.363 4.683 4.320 -0.000 0.000 0.239 119 A C 1.211 178.754 177.584 -0.069 0.000 1.068 119 A CA 0.170 52.071 52.037 -0.225 0.000 0.766 119 A CB 0.261 19.116 19.000 -0.242 0.000 1.003 119 A HN 0.302 nan 8.150 nan 0.000 0.497 120 S N 2.572 118.295 115.700 0.038 0.000 3.049 120 S HA 0.470 4.940 4.470 -0.000 0.000 0.182 120 S C 1.259 175.865 174.600 0.010 0.000 0.725 120 S CA 0.627 58.831 58.200 0.006 0.000 0.811 120 S CB -0.868 62.337 63.200 0.009 0.000 0.801 120 S HN 1.294 nan 8.310 nan 0.000 0.627 121 G N 2.243 111.054 108.800 0.018 0.000 2.485 121 G HA2 0.529 4.488 3.960 -0.000 0.000 0.260 121 G HA3 0.529 4.488 3.960 -0.000 0.000 0.260 121 G C -2.728 172.185 174.900 0.022 0.000 1.459 121 G CA -1.369 43.735 45.100 0.007 0.000 1.060 121 G HN 0.448 nan 8.290 nan 0.000 0.546 122 P HA 0.236 nan 4.420 nan 0.000 0.263 122 P C -0.723 176.599 177.300 0.037 0.000 1.195 122 P CA 0.471 63.581 63.100 0.017 0.000 0.762 122 P CB 0.952 32.653 31.700 0.001 0.000 0.799 123 S N 1.489 117.227 115.700 0.064 0.000 2.549 123 S HA 0.623 5.093 4.470 -0.000 0.000 0.280 123 S C -1.012 173.635 174.600 0.078 0.000 1.109 123 S CA -0.683 57.592 58.200 0.125 0.000 0.905 123 S CB 2.032 65.365 63.200 0.222 0.000 1.081 123 S HN 0.288 nan 8.310 nan 0.000 0.477 124 V N 1.373 121.329 119.914 0.070 0.000 2.876 124 V HA 0.921 5.040 4.120 -0.000 0.000 0.312 124 V C -1.021 175.045 176.094 -0.046 0.000 1.085 124 V CA -0.596 61.697 62.300 -0.012 0.000 0.945 124 V CB 1.828 33.630 31.823 -0.035 0.000 1.017 124 V HN 1.135 nan 8.190 nan 0.000 0.428 125 A N 4.597 127.239 122.820 -0.296 0.000 2.337 125 A HA 0.726 5.046 4.320 -0.000 0.000 0.329 125 A C -0.587 176.789 177.584 -0.345 0.000 1.146 125 A CA -0.744 51.012 52.037 -0.468 0.000 0.800 125 A CB 1.111 19.292 19.000 -1.364 0.000 1.220 125 A HN 0.821 nan 8.150 nan 0.000 0.472 126 N N 2.507 121.105 118.700 -0.169 0.000 2.443 126 N HA 0.459 5.199 4.740 -0.000 0.000 0.269 126 N C -1.398 174.115 175.510 0.004 0.000 0.985 126 N CA -0.191 52.822 53.050 -0.061 0.000 0.921 126 N CB 1.014 39.484 38.487 -0.028 0.000 1.195 126 N HN 0.646 nan 8.380 nan 0.000 0.492 127 M N 2.402 122.039 119.600 0.061 0.000 2.158 127 M HA 0.167 4.646 4.480 -0.000 0.000 0.326 127 M C 0.021 176.386 176.300 0.108 0.000 1.014 127 M CA -0.377 54.987 55.300 0.107 0.000 0.961 127 M CB 1.004 33.703 32.600 0.166 0.000 1.327 127 M HN 0.241 nan 8.290 nan 0.000 0.393 128 S N 4.383 120.159 115.700 0.127 0.000 4.120 128 S HA 0.459 4.929 4.470 -0.000 0.000 0.196 128 S C -0.547 174.160 174.600 0.178 0.000 1.447 128 S CA -0.514 57.791 58.200 0.176 0.000 0.939 128 S CB -0.784 62.552 63.200 0.227 0.000 1.496 128 S HN 0.564 nan 8.310 nan 0.000 0.460 129 L N -1.820 119.461 121.223 0.096 0.000 2.724 129 L HA 1.023 5.363 4.340 -0.000 0.000 0.258 129 L C -0.627 176.260 176.870 0.028 0.000 0.967 129 L CA -0.592 54.270 54.840 0.037 0.000 0.891 129 L CB 1.035 43.105 42.059 0.018 0.000 1.456 129 L HN 0.163 nan 8.230 nan 0.000 0.416 130 G N -1.127 107.675 108.800 0.002 0.000 2.489 130 G HA2 0.766 4.726 3.960 -0.000 0.000 0.291 130 G HA3 0.766 4.726 3.960 -0.000 0.000 0.291 130 G C -1.112 173.778 174.900 -0.016 0.000 1.487 130 G CA 0.059 45.158 45.100 -0.002 0.000 0.795 130 G HN 1.324 nan 8.290 nan 0.000 0.513 131 G N -1.256 107.532 108.800 -0.019 0.000 2.772 131 G HA2 0.782 4.741 3.960 -0.000 0.000 0.284 131 G HA3 0.782 4.741 3.960 -0.000 0.000 0.284 131 G C 0.378 175.262 174.900 -0.025 0.000 1.217 131 G CA 0.442 45.528 45.100 -0.023 0.000 0.831 131 G HN 1.528 nan 8.290 nan 0.000 0.523 132 G N -0.710 108.075 108.800 -0.025 0.000 2.630 132 G HA2 0.406 4.366 3.960 -0.000 0.000 0.236 132 G HA3 0.406 4.366 3.960 -0.000 0.000 0.236 132 G C 0.099 174.983 174.900 -0.026 0.000 1.248 132 G CA -0.058 45.027 45.100 -0.025 0.000 0.844 132 G HN 0.617 nan 8.290 nan 0.000 0.588 133 Q N -0.353 119.431 119.800 -0.027 0.000 2.269 133 Q HA 0.277 4.617 4.340 -0.000 0.000 0.300 133 Q C 0.250 176.234 176.000 -0.026 0.000 1.070 133 Q CA 0.635 56.421 55.803 -0.028 0.000 0.957 133 Q CB 0.699 29.422 28.738 -0.026 0.000 1.131 133 Q HN 0.398 nan 8.270 nan 0.000 0.377 134 S N 1.047 116.730 115.700 -0.029 0.000 2.789 134 S HA 0.184 4.654 4.470 -0.000 0.000 0.286 134 S C 0.750 175.330 174.600 -0.034 0.000 1.153 134 S CA -0.357 57.825 58.200 -0.030 0.000 1.084 134 S CB 0.850 64.031 63.200 -0.031 0.000 1.036 134 S HN 0.747 nan 8.310 nan 0.000 0.484 135 T N 2.533 117.068 114.554 -0.032 0.000 2.915 135 T HA -0.004 4.346 4.350 -0.000 0.000 0.269 135 T C 1.940 176.615 174.700 -0.041 0.000 1.071 135 T CA 1.161 63.240 62.100 -0.035 0.000 1.132 135 T CB -0.401 68.449 68.868 -0.030 0.000 0.878 135 T HN 0.680 nan 8.240 nan 0.000 0.479 136 A N 1.596 124.392 122.820 -0.040 0.000 1.873 136 A HA 0.163 4.483 4.320 -0.000 0.000 0.215 136 A C 2.312 179.863 177.584 -0.056 0.000 1.186 136 A CA 1.511 53.521 52.037 -0.045 0.000 0.616 136 A CB -0.939 18.038 19.000 -0.040 0.000 0.823 136 A HN 0.474 nan 8.150 nan 0.000 0.442 137 L N 0.178 121.369 121.223 -0.053 0.000 2.056 137 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 137 L C 1.557 178.382 176.870 -0.076 0.000 1.078 137 L CA 2.436 57.239 54.840 -0.061 0.000 0.749 137 L CB -0.795 41.236 42.059 -0.047 0.000 0.901 137 L HN 0.328 nan 8.230 nan 0.000 0.433 138 D N -1.076 119.285 120.400 -0.066 0.000 2.123 138 D HA -0.203 4.437 4.640 -0.000 0.000 0.196 138 D C 2.392 178.637 176.300 -0.093 0.000 0.992 138 D CA 1.556 55.512 54.000 -0.074 0.000 0.833 138 D CB -0.272 40.495 40.800 -0.056 0.000 0.954 138 D HN 0.423 nan 8.370 nan 0.000 0.455 139 S N -0.192 115.460 115.700 -0.081 0.000 2.368 139 S HA -0.098 4.372 4.470 -0.000 0.000 0.224 139 S C 2.018 176.553 174.600 -0.109 0.000 1.029 139 S CA 1.391 59.540 58.200 -0.084 0.000 0.988 139 S CB -0.174 62.987 63.200 -0.065 0.000 0.838 139 S HN 0.234 nan 8.310 nan 0.000 0.462 140 A N 0.743 123.494 122.820 -0.115 0.000 1.933 140 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 140 A C 2.329 179.778 177.584 -0.226 0.000 1.175 140 A CA 1.743 53.696 52.037 -0.139 0.000 0.628 140 A CB -0.948 17.982 19.000 -0.117 0.000 0.814 140 A HN 0.462 nan 8.150 nan 0.000 0.444 141 V N -0.256 119.498 119.914 -0.267 0.000 2.358 141 V HA -0.283 3.837 4.120 -0.000 0.000 0.246 141 V C 2.688 178.521 176.094 -0.436 0.000 1.047 141 V CA 2.204 64.216 62.300 -0.480 0.000 1.035 141 V CB -0.767 30.837 31.823 -0.365 0.000 0.658 141 V HN 0.761 nan 8.190 nan 0.000 0.452 142 Q N 0.178 119.831 119.800 -0.246 0.000 2.096 142 Q HA -0.177 4.162 4.340 -0.000 0.000 0.204 142 Q C 2.225 178.128 176.000 -0.161 0.000 0.982 142 Q CA 2.076 57.776 55.803 -0.172 0.000 0.850 142 Q CB -0.501 28.170 28.738 -0.111 0.000 0.901 142 Q HN 0.656 nan 8.270 nan 0.000 0.422 143 G N 0.052 108.756 108.800 -0.160 0.000 2.418 143 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.217 143 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.217 143 G C 1.429 176.247 174.900 -0.136 0.000 1.158 143 G CA 0.812 45.836 45.100 -0.127 0.000 0.771 143 G HN 0.496 nan 8.290 nan 0.000 0.545 144 A N 0.534 123.224 122.820 -0.216 0.000 1.930 144 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 144 A C 2.384 179.922 177.584 -0.076 0.000 1.175 144 A CA 1.157 53.096 52.037 -0.162 0.000 0.627 144 A CB -0.292 18.542 19.000 -0.276 0.000 0.815 144 A HN 0.386 nan 8.150 nan 0.000 0.443 145 I N -1.046 119.424 120.570 -0.167 0.000 2.252 145 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 145 I C 2.670 178.781 176.117 -0.010 0.000 1.102 145 I CA 1.592 62.877 61.300 -0.025 0.000 1.385 145 I CB -0.246 37.721 38.000 -0.055 0.000 1.064 145 I HN 0.326 nan 8.210 nan 0.000 0.414 146 Q N 0.937 120.711 119.800 -0.044 0.000 2.181 146 Q HA -0.206 4.134 4.340 -0.000 0.000 0.205 146 Q C 2.287 178.276 176.000 -0.020 0.000 0.980 146 Q CA 2.042 57.828 55.803 -0.029 0.000 0.862 146 Q CB -0.304 28.409 28.738 -0.041 0.000 0.905 146 Q HN 0.559 nan 8.270 nan 0.000 0.429 147 S N -1.932 113.754 115.700 -0.022 0.000 2.474 147 S HA 0.052 4.522 4.470 -0.000 0.000 0.235 147 S C 1.384 175.983 174.600 -0.002 0.000 0.997 147 S CA 1.019 59.208 58.200 -0.019 0.000 0.949 147 S CB -0.062 63.121 63.200 -0.028 0.000 0.766 147 S HN 0.671 nan 8.310 nan 0.000 0.517 148 G N -0.662 108.150 108.800 0.021 0.000 2.183 148 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.168 148 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.168 148 G C -0.187 174.748 174.900 0.058 0.000 1.008 148 G CA -0.172 44.946 45.100 0.031 0.000 0.677 148 G HN 0.665 nan 8.290 nan 0.000 0.498 149 V N 2.045 122.022 119.914 0.105 0.000 2.370 149 V HA 0.613 4.733 4.120 -0.000 0.000 0.283 149 V C 0.789 177.032 176.094 0.249 0.000 1.023 149 V CA -0.363 62.024 62.300 0.146 0.000 0.857 149 V CB 1.547 33.464 31.823 0.156 0.000 0.985 149 V HN 0.322 nan 8.190 nan 0.000 0.443 150 S N 4.774 120.565 115.700 0.151 0.000 2.562 150 S HA 0.504 4.973 4.470 -0.000 0.000 0.281 150 S C -0.591 174.113 174.600 0.173 0.000 1.333 150 S CA 0.064 58.367 58.200 0.171 0.000 1.052 150 S CB 0.130 63.382 63.200 0.087 0.000 0.884 150 S HN 0.446 nan 8.310 nan 0.000 0.506 151 F N 2.733 122.696 119.950 0.022 0.000 2.477 151 F HA 0.443 4.970 4.527 -0.000 0.000 0.335 151 F C 0.047 175.860 175.800 0.022 0.000 1.130 151 F CA -0.883 57.132 58.000 0.025 0.000 0.948 151 F CB 1.282 40.292 39.000 0.016 0.000 1.154 151 F HN 0.273 nan 8.300 nan 0.000 0.439 152 M N 6.037 125.687 119.600 0.083 0.000 2.157 152 M HA 0.481 4.961 4.480 -0.000 0.000 0.354 152 M C -0.904 175.452 176.300 0.094 0.000 1.170 152 M CA -0.326 55.015 55.300 0.068 0.000 1.060 152 M CB 1.022 33.634 32.600 0.020 0.000 1.615 152 M HN 0.408 nan 8.290 nan 0.000 0.460 153 L N 2.216 123.494 121.223 0.091 0.000 2.385 153 L HA 0.733 5.073 4.340 -0.000 0.000 0.273 153 L C 0.218 177.128 176.870 0.068 0.000 0.990 153 L CA -1.054 53.841 54.840 0.091 0.000 0.821 153 L CB 1.945 44.056 42.059 0.086 0.000 1.279 153 L HN 0.795 nan 8.230 nan 0.000 0.412 154 A N 1.700 124.566 122.820 0.076 0.000 2.440 154 A HA 0.550 4.870 4.320 -0.000 0.000 0.251 154 A C 1.106 178.721 177.584 0.051 0.000 1.089 154 A CA 0.395 52.478 52.037 0.078 0.000 0.779 154 A CB 0.934 19.995 19.000 0.102 0.000 1.022 154 A HN 0.972 nan 8.150 nan 0.000 0.492 155 A N 2.231 125.078 122.820 0.044 0.000 1.969 155 A HA 0.454 4.774 4.320 -0.000 0.000 0.218 155 A C 1.492 179.080 177.584 0.007 0.000 1.169 155 A CA 1.653 53.694 52.037 0.007 0.000 0.635 155 A CB -0.846 18.147 19.000 -0.010 0.000 0.810 155 A HN 2.832 nan 8.150 nan 0.000 0.445 156 G N -1.732 107.100 108.800 0.054 0.000 2.497 156 G HA2 0.016 3.976 3.960 -0.000 0.000 0.686 156 G HA3 0.016 3.976 3.960 -0.000 0.000 0.686 156 G C -0.676 174.293 174.900 0.115 0.000 1.288 156 G CA -0.160 44.971 45.100 0.052 0.000 0.899 156 G HN 0.289 nan 8.290 nan 0.000 0.608 157 N N -0.220 118.549 118.700 0.115 0.000 2.416 157 N HA 0.253 4.992 4.740 -0.000 0.000 0.267 157 N C 0.864 176.482 175.510 0.180 0.000 1.294 157 N CA 0.286 53.468 53.050 0.221 0.000 0.891 157 N CB 1.281 39.811 38.487 0.073 0.000 1.238 157 N HN 0.361 nan 8.380 nan 0.000 0.508 158 S N 0.845 116.607 115.700 0.103 0.000 2.572 158 S HA 0.018 4.488 4.470 -0.000 0.000 0.228 158 S C 0.718 175.380 174.600 0.104 0.000 0.963 158 S CA -0.377 57.869 58.200 0.077 0.000 0.939 158 S CB -0.212 62.996 63.200 0.012 0.000 0.804 158 S HN 0.399 nan 8.310 nan 0.000 0.480 159 N N 1.597 120.392 118.700 0.158 0.000 2.716 159 N HA -0.222 4.518 4.740 -0.000 0.000 0.250 159 N C -0.401 175.266 175.510 0.262 0.000 1.033 159 N CA 0.789 53.997 53.050 0.264 0.000 0.727 159 N CB -1.256 37.396 38.487 0.275 0.000 0.950 159 N HN 0.558 nan 8.380 nan 0.000 0.541 160 A N -0.561 122.107 122.820 -0.253 0.000 2.483 160 A HA 0.519 4.839 4.320 -0.000 0.000 0.286 160 A C -0.741 175.942 177.584 -1.502 0.000 1.207 160 A CA -0.493 51.188 52.037 -0.593 0.000 0.764 160 A CB 0.909 19.757 19.000 -0.252 0.000 1.341 160 A HN 0.263 nan 8.150 nan 0.000 0.428 161 D N 0.861 120.434 120.400 -1.378 0.000 2.382 161 D HA 0.337 4.977 4.640 -0.000 0.000 0.259 161 D C 1.297 177.283 176.300 -0.524 0.000 1.224 161 D CA 0.733 54.076 54.000 -1.095 0.000 0.894 161 D CB 1.374 41.859 40.800 -0.525 0.000 1.127 161 D HN 0.543 nan 8.370 nan 0.000 0.487 162 A N 3.608 126.188 122.820 -0.400 0.000 2.070 162 A HA -0.172 4.148 4.320 -0.000 0.000 0.220 162 A C 2.325 179.827 177.584 -0.136 0.000 1.159 162 A CA 0.737 52.648 52.037 -0.211 0.000 0.656 162 A CB -0.449 18.466 19.000 -0.142 0.000 0.800 162 A HN 0.784 nan 8.150 nan 0.000 0.453 163 c N 0.327 118.852 118.600 -0.125 0.000 2.430 163 c HA -0.025 4.545 4.570 -0.000 0.000 0.288 163 c C 1.710 175.759 174.090 -0.069 0.000 1.448 163 c CA 0.745 57.030 56.329 -0.073 0.000 1.784 163 c CB -1.387 41.096 42.510 -0.044 0.000 1.776 163 c HN 0.587 nan 8.230 nan 0.000 0.547 164 N N 0.235 118.879 118.700 -0.093 0.000 2.268 164 N HA 0.046 4.786 4.740 -0.000 0.000 0.204 164 N C -0.020 175.452 175.510 -0.064 0.000 1.124 164 N CA 0.423 53.430 53.050 -0.072 0.000 0.838 164 N CB 0.273 38.713 38.487 -0.080 0.000 0.994 164 N HN 0.406 nan 8.380 nan 0.000 0.489 165 T N -0.024 114.491 114.554 -0.065 0.000 2.841 165 T HA 0.410 4.760 4.350 -0.000 0.000 0.283 165 T C -0.224 174.453 174.700 -0.038 0.000 1.000 165 T CA -0.325 61.745 62.100 -0.050 0.000 0.977 165 T CB 2.042 70.877 68.868 -0.055 0.000 0.979 165 T HN -0.202 nan 8.240 nan 0.000 0.446 166 S N 3.709 119.391 115.700 -0.030 0.000 2.509 166 S HA 0.459 4.928 4.470 -0.000 0.000 0.297 166 S C -1.672 172.920 174.600 -0.014 0.000 1.118 166 S CA -1.308 56.877 58.200 -0.025 0.000 1.074 166 S CB 1.638 64.820 63.200 -0.028 0.000 1.038 166 S HN 0.538 nan 8.310 nan 0.000 0.498 167 P HA 0.145 nan 4.420 nan 0.000 0.249 167 P C 0.983 178.280 177.300 -0.004 0.000 1.229 167 P CA 0.148 63.243 63.100 -0.009 0.000 0.788 167 P CB -0.032 31.672 31.700 0.006 0.000 1.072 168 A N 2.577 125.395 122.820 -0.003 0.000 1.971 168 A HA -0.247 4.073 4.320 -0.000 0.000 0.222 168 A C 2.317 179.891 177.584 -0.018 0.000 1.182 168 A CA 2.035 54.068 52.037 -0.006 0.000 0.649 168 A CB -1.228 17.760 19.000 -0.020 0.000 0.818 168 A HN 0.366 nan 8.150 nan 0.000 0.458 169 R N -0.692 119.792 120.500 -0.026 0.000 2.276 169 R HA 0.152 4.491 4.340 -0.000 0.000 0.203 169 R C -0.136 176.150 176.300 -0.024 0.000 1.017 169 R CA 0.454 56.536 56.100 -0.029 0.000 1.010 169 R CB -0.792 29.488 30.300 -0.034 0.000 0.900 169 R HN 0.156 nan 8.270 nan 0.000 0.469 170 V N 4.216 124.114 119.914 -0.025 0.000 2.452 170 V HA -0.003 4.117 4.120 -0.000 0.000 0.286 170 V C -1.288 174.794 176.094 -0.020 0.000 0.995 170 V CA -0.648 61.634 62.300 -0.031 0.000 1.116 170 V CB 0.948 32.742 31.823 -0.048 0.000 0.954 170 V HN 0.190 nan 8.190 nan 0.000 0.473 171 P HA -0.174 nan 4.420 nan 0.000 0.216 171 P C 1.675 178.974 177.300 -0.002 0.000 1.157 171 P CA 1.794 64.889 63.100 -0.008 0.000 0.880 171 P CB 0.069 31.764 31.700 -0.009 0.000 0.791 172 S N -1.793 113.903 115.700 -0.008 0.000 2.603 172 S HA 0.154 4.623 4.470 -0.000 0.000 0.220 172 S C 1.171 175.784 174.600 0.023 0.000 0.967 172 S CA 0.009 58.211 58.200 0.004 0.000 0.920 172 S CB -1.108 62.087 63.200 -0.008 0.000 0.773 172 S HN 0.139 nan 8.310 nan 0.000 0.529 173 G N 0.703 109.517 108.800 0.023 0.000 2.537 173 G HA2 0.506 4.466 3.960 -0.000 0.000 0.273 173 G HA3 0.506 4.466 3.960 -0.000 0.000 0.273 173 G C -0.808 174.126 174.900 0.056 0.000 1.189 173 G CA -0.606 44.531 45.100 0.061 0.000 0.881 173 G HN 0.281 nan 8.290 nan 0.000 0.535 174 V N 1.247 121.205 119.914 0.073 0.000 2.318 174 V HA 0.313 4.433 4.120 -0.000 0.000 0.271 174 V C 0.240 176.358 176.094 0.039 0.000 1.030 174 V CA -0.453 61.877 62.300 0.050 0.000 0.844 174 V CB 0.786 32.641 31.823 0.053 0.000 1.015 174 V HN 0.704 nan 8.190 nan 0.000 0.460 175 T N 4.921 119.483 114.554 0.013 0.000 2.767 175 T HA 0.549 4.899 4.350 -0.000 0.000 0.284 175 T C -0.199 174.480 174.700 -0.035 0.000 0.973 175 T CA -0.316 61.783 62.100 -0.002 0.000 0.996 175 T CB 1.502 70.360 68.868 -0.016 0.000 0.927 175 T HN 0.333 nan 8.240 nan 0.000 0.456 176 V N 3.173 123.076 119.914 -0.018 0.000 2.378 176 V HA 0.665 4.785 4.120 -0.000 0.000 0.288 176 V C 0.824 176.903 176.094 -0.024 0.000 1.016 176 V CA -0.863 61.421 62.300 -0.026 0.000 0.840 176 V CB 1.508 33.353 31.823 0.037 0.000 0.994 176 V HN 1.008 nan 8.190 nan 0.000 0.431 177 G N 2.446 111.162 108.800 -0.141 0.000 2.547 177 G HA2 0.511 4.471 3.960 -0.000 0.000 0.291 177 G HA3 0.511 4.471 3.960 -0.000 0.000 0.291 177 G C -0.353 174.695 174.900 0.247 0.000 1.211 177 G CA -0.332 44.752 45.100 -0.027 0.000 0.950 177 G HN 0.697 nan 8.290 nan 0.000 0.504 178 S N -1.119 114.806 115.700 0.376 0.000 2.472 178 S HA 0.752 5.222 4.470 -0.000 0.000 0.303 178 S C 0.190 174.941 174.600 0.253 0.000 1.099 178 S CA -0.317 58.072 58.200 0.314 0.000 1.077 178 S CB 1.168 64.552 63.200 0.307 0.000 1.031 178 S HN 1.066 nan 8.310 nan 0.000 0.487 179 T N 0.648 115.334 114.554 0.221 0.000 2.926 179 T HA 0.764 5.114 4.350 -0.000 0.000 0.289 179 T C 0.255 175.086 174.700 0.220 0.000 1.054 179 T CA -0.617 61.551 62.100 0.112 0.000 1.015 179 T CB 1.111 70.031 68.868 0.086 0.000 1.167 179 T HN 0.706 nan 8.240 nan 0.000 0.526 180 T N -1.927 112.638 114.554 0.019 0.000 2.910 180 T HA 0.430 4.780 4.350 -0.000 0.000 0.279 180 T C 1.555 175.880 174.700 -0.626 0.000 0.989 180 T CA -0.059 61.911 62.100 -0.217 0.000 0.968 180 T CB 0.980 69.695 68.868 -0.254 0.000 1.135 180 T HN 0.920 nan 8.240 nan 0.000 0.562 181 S N -0.153 114.732 115.700 -1.358 0.000 2.507 181 S HA -0.063 4.407 4.470 -0.000 0.000 0.235 181 S C 1.788 176.122 174.600 -0.444 0.000 0.988 181 S CA 0.682 58.173 58.200 -1.182 0.000 0.944 181 S CB -0.978 61.404 63.200 -1.362 0.000 0.762 181 S HN 0.963 nan 8.310 nan 0.000 0.526 182 S N 0.480 115.975 115.700 -0.342 0.000 2.631 182 S HA 0.167 4.637 4.470 -0.000 0.000 0.217 182 S C 0.115 174.633 174.600 -0.137 0.000 0.958 182 S CA 0.231 58.316 58.200 -0.192 0.000 0.920 182 S CB -0.488 62.611 63.200 -0.169 0.000 0.776 182 S HN 0.320 nan 8.310 nan 0.000 0.517 183 D N 0.768 121.092 120.400 -0.127 0.000 3.059 183 D HA -0.146 4.494 4.640 -0.000 0.000 0.220 183 D C -0.043 176.175 176.300 -0.137 0.000 1.169 183 D CA 1.273 55.220 54.000 -0.088 0.000 0.902 183 D CB -1.764 39.005 40.800 -0.052 0.000 1.116 183 D HN 0.562 nan 8.370 nan 0.000 0.417 184 S N -0.491 115.116 115.700 -0.154 0.000 2.584 184 S HA 0.265 4.734 4.470 -0.000 0.000 0.273 184 S C 0.381 174.847 174.600 -0.224 0.000 1.311 184 S CA -0.602 57.491 58.200 -0.179 0.000 1.034 184 S CB 1.185 64.295 63.200 -0.149 0.000 0.939 184 S HN 0.295 nan 8.310 nan 0.000 0.513 185 R N 2.996 123.312 120.500 -0.307 0.000 2.537 185 R HA 0.010 4.350 4.340 -0.000 0.000 0.281 185 R C -0.227 175.947 176.300 -0.211 0.000 0.988 185 R CA 0.175 56.093 56.100 -0.302 0.000 1.077 185 R CB -0.004 30.145 30.300 -0.252 0.000 0.932 185 R HN 0.686 nan 8.270 nan 0.000 0.409 186 S N 2.345 117.893 115.700 -0.253 0.000 2.549 186 S HA -0.060 4.410 4.470 -0.000 0.000 0.286 186 S C 1.463 175.771 174.600 -0.486 0.000 1.314 186 S CA 0.017 57.934 58.200 -0.472 0.000 1.062 186 S CB 1.382 64.006 63.200 -0.959 0.000 0.865 186 S HN 0.804 nan 8.310 nan 0.000 0.498 187 S N 2.195 117.700 115.700 -0.325 0.000 2.442 187 S HA -0.165 4.305 4.470 -0.000 0.000 0.236 187 S C 1.336 175.906 174.600 -0.049 0.000 1.007 187 S CA 1.097 59.223 58.200 -0.123 0.000 0.965 187 S CB -0.689 62.501 63.200 -0.016 0.000 0.773 187 S HN 0.832 nan 8.310 nan 0.000 0.504 188 F N 1.507 121.522 119.950 0.108 0.000 2.743 188 F HA 0.483 5.010 4.527 -0.000 0.000 0.297 188 F C 0.938 176.819 175.800 0.134 0.000 1.131 188 F CA -0.673 57.393 58.000 0.109 0.000 1.426 188 F CB -0.989 38.062 39.000 0.085 0.000 1.116 188 F HN 0.098 nan 8.300 nan 0.000 0.583 189 S N 1.729 117.359 115.700 -0.116 0.000 2.537 189 S HA 0.070 4.540 4.470 -0.000 0.000 0.286 189 S C 0.270 174.997 174.600 0.213 0.000 1.299 189 S CA -0.416 57.863 58.200 0.133 0.000 1.067 189 S CB -0.447 62.809 63.200 0.093 0.000 0.864 189 S HN 0.513 nan 8.310 nan 0.000 0.494 190 N N 3.672 122.447 118.700 0.125 0.000 2.297 190 N HA 0.305 5.045 4.740 -0.000 0.000 0.232 190 N C -0.172 175.364 175.510 0.043 0.000 1.311 190 N CA 0.238 53.230 53.050 -0.097 0.000 0.897 190 N CB 0.326 38.712 38.487 -0.167 0.000 1.137 190 N HN 0.723 nan 8.380 nan 0.000 0.449 191 W N -1.681 119.656 121.300 0.062 0.000 3.003 191 W HA 0.618 5.278 4.660 -0.000 0.000 0.362 191 W C -0.164 176.372 176.519 0.028 0.000 1.213 191 W CA -0.852 56.532 57.345 0.064 0.000 1.157 191 W CB 0.254 29.777 29.460 0.106 0.000 1.493 191 W HN 0.835 nan 8.180 nan 0.000 0.589 192 G N 0.384 109.491 108.800 0.511 0.000 2.483 192 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.521 192 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.521 192 G C 0.503 175.499 174.900 0.161 0.000 1.278 192 G CA 0.336 45.665 45.100 0.382 0.000 0.965 192 G HN 1.373 nan 8.290 nan 0.000 0.504 193 S N -1.705 114.072 115.700 0.129 0.000 2.442 193 S HA -0.090 4.379 4.470 -0.000 0.000 0.236 193 S C 2.050 176.669 174.600 0.032 0.000 1.007 193 S CA 2.324 60.567 58.200 0.072 0.000 0.965 193 S CB -0.442 62.797 63.200 0.065 0.000 0.773 193 S HN 1.247 nan 8.310 nan 0.000 0.504 194 c N 1.393 120.001 118.600 0.013 0.000 2.618 194 c HA 0.395 4.965 4.570 -0.000 0.000 0.264 194 c C 0.882 174.955 174.090 -0.029 0.000 1.334 194 c CA -0.616 55.706 56.329 -0.012 0.000 1.731 194 c CB -1.074 41.419 42.510 -0.027 0.000 1.852 194 c HN 0.416 nan 8.230 nan 0.000 0.566 195 V N 2.326 122.214 119.914 -0.043 0.000 2.432 195 V HA 0.101 4.221 4.120 -0.000 0.000 0.271 195 V C 0.717 176.750 176.094 -0.101 0.000 1.046 195 V CA 0.555 62.794 62.300 -0.103 0.000 0.945 195 V CB 0.907 32.620 31.823 -0.182 0.000 0.992 195 V HN 0.437 nan 8.190 nan 0.000 0.471 196 D N 3.968 124.317 120.400 -0.086 0.000 2.240 196 D HA 0.162 4.802 4.640 -0.000 0.000 0.206 196 D C 0.393 176.658 176.300 -0.058 0.000 0.963 196 D CA 0.996 54.969 54.000 -0.045 0.000 0.863 196 D CB 0.820 41.615 40.800 -0.009 0.000 0.973 196 D HN 0.564 nan 8.370 nan 0.000 0.501 197 L N -3.797 117.349 121.223 -0.128 0.000 2.940 197 L HA 0.463 4.802 4.340 -0.000 0.000 0.270 197 L C -1.693 175.039 176.870 -0.231 0.000 1.030 197 L CA -1.007 53.771 54.840 -0.103 0.000 0.928 197 L CB 1.217 43.298 42.059 0.038 0.000 1.506 197 L HN -0.351 nan 8.230 nan 0.000 0.405 198 F N 0.888 120.881 119.950 0.072 0.000 2.432 198 F HA 0.920 5.447 4.527 -0.000 0.000 0.329 198 F C 0.668 176.503 175.800 0.059 0.000 1.076 198 F CA 0.165 58.206 58.000 0.069 0.000 1.018 198 F CB 2.068 41.108 39.000 0.067 0.000 1.201 198 F HN 0.838 nan 8.300 nan 0.000 0.489 199 A N 2.072 125.033 122.820 0.235 0.000 2.594 199 A HA 0.763 5.083 4.320 -0.000 0.000 0.291 199 A C -2.983 174.607 177.584 0.009 0.000 1.105 199 A CA -2.076 50.012 52.037 0.086 0.000 0.694 199 A CB 1.307 20.334 19.000 0.044 0.000 1.291 199 A HN 0.410 nan 8.150 nan 0.000 0.410 200 P HA 0.198 nan 4.420 nan 0.000 0.260 200 P C 0.693 177.870 177.300 -0.204 0.000 1.185 200 P CA 1.281 64.135 63.100 -0.410 0.000 0.763 200 P CB 0.630 31.528 31.700 -1.336 0.000 0.776 201 G N 1.487 110.401 108.800 0.191 0.000 3.102 201 G HA2 0.033 3.993 3.960 -0.000 0.000 0.204 201 G HA3 0.033 3.993 3.960 -0.000 0.000 0.204 201 G C 0.036 175.193 174.900 0.429 0.000 1.155 201 G CA 0.119 45.398 45.100 0.298 0.000 0.931 201 G HN 0.432 nan 8.290 nan 0.000 0.691 202 S N 0.948 116.955 115.700 0.512 0.000 2.475 202 S HA 0.442 4.911 4.470 -0.000 0.000 0.281 202 S C 0.042 174.941 174.600 0.498 0.000 1.198 202 S CA -0.220 58.258 58.200 0.463 0.000 1.063 202 S CB 1.230 64.618 63.200 0.314 0.000 0.972 202 S HN 0.398 nan 8.310 nan 0.000 0.486 203 Q N 1.197 121.199 119.800 0.336 0.000 2.457 203 Q HA -0.144 4.195 4.340 -0.000 0.000 0.333 203 Q C -0.976 175.244 176.000 0.367 0.000 1.448 203 Q CA 0.530 56.508 55.803 0.291 0.000 0.891 203 Q CB -1.165 27.712 28.738 0.231 0.000 1.142 203 Q HN 0.471 nan 8.270 nan 0.000 0.375 204 I N 0.888 121.616 120.570 0.263 0.000 2.321 204 I HA 0.248 4.417 4.170 -0.000 0.000 0.291 204 I C 0.598 176.801 176.117 0.143 0.000 0.998 204 I CA -0.248 61.158 61.300 0.178 0.000 1.227 204 I CB 1.397 39.530 38.000 0.222 0.000 1.368 204 I HN 0.183 nan 8.210 nan 0.000 0.466 205 K N 4.424 124.795 120.400 -0.049 0.000 2.234 205 K HA 0.492 4.812 4.320 -0.000 0.000 0.282 205 K C -0.334 176.024 176.600 -0.403 0.000 1.039 205 K CA 0.061 56.219 56.287 -0.214 0.000 0.928 205 K CB 0.966 33.188 32.500 -0.464 0.000 1.039 205 K HN 0.716 nan 8.250 nan 0.000 0.470 206 S N 1.810 117.286 115.700 -0.373 0.000 2.661 206 S HA 0.556 5.026 4.470 -0.000 0.000 0.268 206 S C -1.508 173.079 174.600 -0.022 0.000 1.162 206 S CA -0.466 57.490 58.200 -0.407 0.000 0.817 206 S CB 0.850 63.444 63.200 -1.011 0.000 1.141 206 S HN 0.777 nan 8.310 nan 0.000 0.477 207 A N 1.304 124.071 122.820 -0.088 0.000 2.507 207 A HA 0.415 4.735 4.320 -0.000 0.000 0.235 207 A C -0.389 177.264 177.584 0.115 0.000 1.070 207 A CA 0.128 51.970 52.037 -0.326 0.000 0.768 207 A CB 0.057 18.423 19.000 -1.057 0.000 1.011 207 A HN 0.681 nan 8.150 nan 0.000 0.502 208 W N 2.251 123.473 121.300 -0.131 0.000 2.882 208 W HA 0.381 5.041 4.660 -0.001 0.000 0.345 208 W C 0.579 177.152 176.519 0.089 0.000 1.125 208 W CA -0.746 56.630 57.345 0.052 0.000 1.167 208 W CB 1.322 30.799 29.460 0.029 0.000 1.431 208 W HN 0.905 nan 8.180 nan 0.000 0.543 209 Y N 0.467 120.512 120.300 -0.425 0.000 2.403 209 Y HA -0.185 4.365 4.550 -0.000 0.000 0.291 209 Y C 1.741 177.585 175.900 -0.093 0.000 1.143 209 Y CA 1.978 59.918 58.100 -0.266 0.000 1.257 209 Y CB -0.623 37.579 38.460 -0.430 0.000 0.984 209 Y HN 0.221 nan 8.280 nan 0.000 0.550 210 D N -0.453 119.527 120.400 -0.700 0.000 2.349 210 D HA 0.137 4.777 4.640 -0.000 0.000 0.224 210 D C 1.845 178.029 176.300 -0.193 0.000 1.029 210 D CA 0.616 54.329 54.000 -0.479 0.000 0.879 210 D CB -0.226 40.287 40.800 -0.478 0.000 0.906 210 D HN 0.574 nan 8.370 nan 0.000 0.528 211 G N -1.224 107.505 108.800 -0.118 0.000 2.195 211 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.246 211 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.246 211 G C 0.677 175.353 174.900 -0.373 0.000 0.984 211 G CA 0.173 45.106 45.100 -0.277 0.000 0.633 211 G HN 0.815 nan 8.290 nan 0.000 0.525 212 G N -0.972 107.729 108.800 -0.164 0.000 2.945 212 G HA2 0.682 4.642 3.960 -0.000 0.000 0.156 212 G HA3 0.682 4.642 3.960 -0.000 0.000 0.156 212 G C -0.496 174.169 174.900 -0.392 0.000 1.375 212 G CA -0.588 44.400 45.100 -0.187 0.000 1.039 212 G HN 0.450 nan 8.290 nan 0.000 0.586 213 Y N -1.543 118.870 120.300 0.188 0.000 2.609 213 Y HA 0.718 5.267 4.550 -0.000 0.000 0.342 213 Y C 0.081 175.961 175.900 -0.033 0.000 1.058 213 Y CA -0.846 57.330 58.100 0.127 0.000 1.055 213 Y CB 2.681 41.175 38.460 0.057 0.000 1.292 213 Y HN 0.452 nan 8.280 nan 0.000 0.476 214 K N -0.054 120.400 120.400 0.091 0.000 2.546 214 K HA 0.572 4.892 4.320 -0.000 0.000 0.264 214 K C -1.783 174.812 176.600 -0.008 0.000 0.937 214 K CA -0.616 55.550 56.287 -0.201 0.000 0.833 214 K CB 2.127 34.107 32.500 -0.865 0.000 1.378 214 K HN 0.700 nan 8.250 nan 0.000 0.432 215 T N 4.320 118.821 114.554 -0.087 0.000 2.772 215 T HA 0.516 4.866 4.350 -0.000 0.000 0.288 215 T C -0.334 174.328 174.700 -0.064 0.000 0.994 215 T CA -0.583 61.519 62.100 0.003 0.000 0.951 215 T CB -0.053 68.807 68.868 -0.013 0.000 0.933 215 T HN 0.499 nan 8.240 nan 0.000 0.447 216 I N -0.686 119.855 120.570 -0.049 0.000 3.264 216 I HA 0.861 5.031 4.170 -0.000 0.000 0.315 216 I C -0.819 175.298 176.117 0.001 0.000 1.154 216 I CA -1.147 60.087 61.300 -0.110 0.000 0.962 216 I CB 2.494 40.330 38.000 -0.273 0.000 1.265 216 I HN 0.322 nan 8.210 nan 0.000 0.463 217 S N 0.497 116.187 115.700 -0.016 0.000 2.521 217 S HA 0.964 5.434 4.470 -0.000 0.000 0.295 217 S C -0.259 174.261 174.600 -0.134 0.000 1.098 217 S CA -0.492 57.739 58.200 0.052 0.000 0.999 217 S CB 1.705 64.985 63.200 0.133 0.000 1.034 217 S HN 1.284 nan 8.310 nan 0.000 0.483 218 G N 0.445 109.260 108.800 0.026 0.000 2.355 218 G HA2 0.353 4.312 3.960 -0.000 0.000 0.296 218 G HA3 0.353 4.312 3.960 -0.000 0.000 0.296 218 G C 0.378 175.448 174.900 0.283 0.000 1.507 218 G CA -0.062 45.002 45.100 -0.060 0.000 0.823 218 G HN 0.659 nan 8.290 nan 0.000 0.569 219 T N -1.789 112.971 114.554 0.345 0.000 2.897 219 T HA -0.076 4.274 4.350 -0.000 0.000 0.271 219 T C 2.263 177.079 174.700 0.193 0.000 1.084 219 T CA 2.313 64.580 62.100 0.278 0.000 1.123 219 T CB -0.136 68.871 68.868 0.232 0.000 0.865 219 T HN 0.406 nan 8.240 nan 0.000 0.496 220 S N 1.040 116.844 115.700 0.174 0.000 2.419 220 S HA 0.061 4.531 4.470 -0.000 0.000 0.233 220 S C 1.743 176.407 174.600 0.106 0.000 1.016 220 S CA 1.154 59.452 58.200 0.163 0.000 0.974 220 S CB -0.373 62.988 63.200 0.268 0.000 0.786 220 S HN 0.400 nan 8.310 nan 0.000 0.492 221 M N 0.586 120.269 119.600 0.139 0.000 2.435 221 M HA 0.276 4.756 4.480 -0.000 0.000 0.265 221 M C 2.084 178.548 176.300 0.273 0.000 1.104 221 M CA 0.618 56.030 55.300 0.186 0.000 1.140 221 M CB -0.592 32.140 32.600 0.220 0.000 1.372 221 M HN 0.272 nan 8.290 nan 0.000 0.456 222 A N -0.614 122.352 122.820 0.243 0.000 1.897 222 A HA -0.094 4.225 4.320 -0.000 0.000 0.215 222 A C 2.248 179.957 177.584 0.208 0.000 1.181 222 A CA 1.991 54.164 52.037 0.226 0.000 0.620 222 A CB -1.152 17.956 19.000 0.180 0.000 0.821 222 A HN 0.420 nan 8.150 nan 0.000 0.443 223 T N 1.040 115.684 114.554 0.151 0.000 2.635 223 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 223 T C -0.296 174.445 174.700 0.070 0.000 1.040 223 T CA 1.841 64.000 62.100 0.100 0.000 1.156 223 T CB -1.179 67.742 68.868 0.089 0.000 0.863 223 T HN 0.486 nan 8.240 nan 0.000 0.430 224 P HA -0.075 nan 4.420 nan 0.000 0.222 224 P C 0.768 178.018 177.300 -0.083 0.000 1.147 224 P CA 1.301 64.381 63.100 -0.033 0.000 0.790 224 P CB -0.176 31.485 31.700 -0.064 0.000 0.780 225 H N -0.279 118.759 119.070 -0.054 0.000 2.319 225 H HA -0.096 4.460 4.556 -0.000 0.000 0.299 225 H C 2.013 177.295 175.328 -0.076 0.000 1.092 225 H CA 1.650 57.647 56.048 -0.085 0.000 1.302 225 H CB -1.008 28.696 29.762 -0.097 0.000 1.373 225 H HN -0.099 nan 8.280 nan 0.000 0.497 226 V N 0.466 120.422 119.914 0.070 0.000 2.358 226 V HA -0.228 3.892 4.120 -0.000 0.000 0.246 226 V C 2.577 178.635 176.094 -0.059 0.000 1.047 226 V CA 1.544 63.843 62.300 -0.002 0.000 1.035 226 V CB -1.027 30.808 31.823 0.019 0.000 0.658 226 V HN 0.576 nan 8.190 nan 0.000 0.452 227 A N 0.799 123.593 122.820 -0.043 0.000 1.933 227 A HA -0.085 4.235 4.320 -0.000 0.000 0.218 227 A C 2.427 179.961 177.584 -0.083 0.000 1.175 227 A CA 1.928 53.927 52.037 -0.064 0.000 0.628 227 A CB -1.249 17.718 19.000 -0.054 0.000 0.814 227 A HN 0.522 nan 8.150 nan 0.000 0.444 228 G N -0.529 108.222 108.800 -0.082 0.000 2.446 228 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.217 228 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.217 228 G C 1.515 176.363 174.900 -0.086 0.000 1.168 228 G CA 1.360 46.414 45.100 -0.076 0.000 0.771 228 G HN 0.334 nan 8.290 nan 0.000 0.551 229 V N 1.479 121.310 119.914 -0.139 0.000 2.379 229 V HA -0.057 4.062 4.120 -0.000 0.000 0.245 229 V C 3.324 179.115 176.094 -0.506 0.000 1.044 229 V CA 1.763 63.895 62.300 -0.279 0.000 1.036 229 V CB -0.781 30.854 31.823 -0.313 0.000 0.664 229 V HN 0.485 nan 8.190 nan 0.000 0.453 230 A N 0.294 122.883 122.820 -0.386 0.000 1.927 230 A HA -0.255 4.065 4.320 -0.000 0.000 0.220 230 A C 2.404 179.918 177.584 -0.115 0.000 1.185 230 A CA 2.464 54.349 52.037 -0.253 0.000 0.639 230 A CB -0.782 18.146 19.000 -0.120 0.000 0.820 230 A HN 0.602 nan 8.150 nan 0.000 0.451 231 A N -0.515 122.252 122.820 -0.087 0.000 1.930 231 A HA 0.048 4.367 4.320 -0.000 0.000 0.217 231 A C 2.151 179.736 177.584 0.002 0.000 1.175 231 A CA 1.350 53.368 52.037 -0.031 0.000 0.627 231 A CB -0.520 18.465 19.000 -0.025 0.000 0.815 231 A HN 0.490 nan 8.150 nan 0.000 0.443 232 L N -1.745 119.480 121.223 0.004 0.000 2.017 232 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 232 L C 2.548 179.418 176.870 0.000 0.000 1.073 232 L CA 1.249 56.128 54.840 0.065 0.000 0.745 232 L CB -0.775 41.368 42.059 0.140 0.000 0.894 232 L HN 0.386 nan 8.230 nan 0.000 0.432 233 Y N 0.133 120.343 120.300 -0.149 0.000 2.293 233 Y HA -0.151 4.399 4.550 -0.000 0.000 0.291 233 Y C 2.437 178.226 175.900 -0.186 0.000 1.137 233 Y CA 0.630 58.617 58.100 -0.189 0.000 1.202 233 Y CB -0.816 37.595 38.460 -0.083 0.000 0.990 233 Y HN 0.117 nan 8.280 nan 0.000 0.537 234 L N -0.460 120.790 121.223 0.045 0.000 2.156 234 L HA -0.191 4.148 4.340 -0.000 0.000 0.208 234 L C 2.589 179.442 176.870 -0.028 0.000 1.095 234 L CA 1.182 56.026 54.840 0.007 0.000 0.770 234 L CB -0.435 41.632 42.059 0.014 0.000 0.914 234 L HN 0.207 nan 8.230 nan 0.000 0.439 235 Q N 0.330 120.101 119.800 -0.047 0.000 2.046 235 Q HA -0.266 4.074 4.340 -0.000 0.000 0.200 235 Q C 2.120 178.069 176.000 -0.084 0.000 0.975 235 Q CA 1.709 57.517 55.803 0.007 0.000 0.836 235 Q CB 0.010 28.840 28.738 0.152 0.000 0.896 235 Q HN 0.482 nan 8.270 nan 0.000 0.428 236 E N 0.069 119.979 120.200 -0.482 0.000 2.085 236 E HA -0.195 4.155 4.350 -0.000 0.000 0.194 236 E C 0.157 176.656 176.600 -0.168 0.000 0.994 236 E CA 0.953 57.001 56.400 -0.587 0.000 0.801 236 E CB 0.194 29.304 29.700 -0.984 0.000 0.743 236 E HN 0.116 nan 8.360 nan 0.000 0.453 237 N N -0.221 118.404 118.700 -0.125 0.000 2.640 237 N HA 0.113 4.853 4.740 -0.000 0.000 0.262 237 N C -0.728 174.771 175.510 -0.018 0.000 1.174 237 N CA -0.154 52.867 53.050 -0.049 0.000 0.791 237 N CB 0.371 38.825 38.487 -0.055 0.000 1.279 237 N HN 0.126 nan 8.380 nan 0.000 0.535 238 N N 0.840 119.541 118.700 0.000 0.000 2.258 238 N HA -0.129 4.611 4.740 -0.000 0.000 0.187 238 N C 1.253 176.769 175.510 0.011 0.000 1.012 238 N CA 1.073 54.129 53.050 0.009 0.000 0.870 238 N CB 0.261 38.759 38.487 0.017 0.000 0.977 238 N HN 0.479 nan 8.380 nan 0.000 0.434 239 G N 0.303 109.108 108.800 0.009 0.000 3.141 239 G HA2 0.153 4.113 3.960 -0.000 0.000 0.218 239 G HA3 0.153 4.113 3.960 -0.000 0.000 0.218 239 G C 0.317 175.225 174.900 0.014 0.000 1.170 239 G CA -0.329 44.777 45.100 0.011 0.000 0.769 239 G HN 0.087 nan 8.290 nan 0.000 0.546 240 L N 2.755 123.988 121.223 0.017 0.000 2.513 240 L HA 0.178 4.518 4.340 -0.000 0.000 0.272 240 L C 1.397 178.286 176.870 0.032 0.000 1.187 240 L CA -0.360 54.496 54.840 0.026 0.000 0.895 240 L CB 0.407 42.490 42.059 0.040 0.000 1.147 240 L HN 0.156 nan 8.230 nan 0.000 0.483 241 T N 0.407 114.978 114.554 0.030 0.000 2.788 241 T HA 0.208 4.558 4.350 -0.000 0.000 0.287 241 T C -1.808 172.920 174.700 0.045 0.000 1.007 241 T CA -1.661 60.459 62.100 0.033 0.000 1.005 241 T CB 1.011 69.894 68.868 0.025 0.000 1.012 241 T HN 0.333 nan 8.240 nan 0.000 0.530 242 P HA -0.038 nan 4.420 nan 0.000 0.216 242 P C 1.837 179.171 177.300 0.057 0.000 1.150 242 P CA 0.562 63.701 63.100 0.064 0.000 0.837 242 P CB -0.022 31.722 31.700 0.073 0.000 0.786 243 L N -0.647 120.602 121.223 0.042 0.000 2.017 243 L HA -0.248 4.092 4.340 -0.000 0.000 0.208 243 L C 2.372 179.267 176.870 0.042 0.000 1.073 243 L CA 1.951 56.813 54.840 0.037 0.000 0.745 243 L CB -0.680 41.395 42.059 0.026 0.000 0.894 243 L HN 0.060 nan 8.230 nan 0.000 0.432 244 Q N -0.812 119.011 119.800 0.039 0.000 2.084 244 Q HA -0.241 4.099 4.340 -0.000 0.000 0.202 244 Q C 2.137 178.173 176.000 0.060 0.000 0.978 244 Q CA 1.179 57.005 55.803 0.039 0.000 0.844 244 Q CB -0.090 28.665 28.738 0.027 0.000 0.898 244 Q HN 0.423 nan 8.270 nan 0.000 0.426 245 L N 0.548 121.819 121.223 0.080 0.000 2.027 245 L HA -0.140 4.200 4.340 -0.000 0.000 0.206 245 L C 1.907 178.861 176.870 0.140 0.000 1.074 245 L CA 1.890 56.808 54.840 0.130 0.000 0.745 245 L CB -1.038 41.090 42.059 0.116 0.000 0.898 245 L HN 0.250 nan 8.230 nan 0.000 0.433 246 T N 0.221 114.834 114.554 0.098 0.000 2.665 246 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 246 T C 1.729 176.483 174.700 0.092 0.000 1.035 246 T CA 1.516 63.669 62.100 0.089 0.000 1.151 246 T CB -0.739 68.168 68.868 0.065 0.000 0.862 246 T HN 0.610 nan 8.240 nan 0.000 0.438 247 G N 0.945 109.790 108.800 0.074 0.000 2.440 247 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.218 247 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.218 247 G C 1.471 176.416 174.900 0.074 0.000 1.154 247 G CA 0.648 45.785 45.100 0.062 0.000 0.767 247 G HN 0.358 nan 8.290 nan 0.000 0.552 248 L N 0.186 121.464 121.223 0.092 0.000 2.095 248 L HA 0.264 4.604 4.340 -0.000 0.000 0.204 248 L C 2.832 179.839 176.870 0.228 0.000 1.080 248 L CA 0.898 55.785 54.840 0.078 0.000 0.759 248 L CB -0.554 41.501 42.059 -0.006 0.000 0.914 248 L HN 0.175 nan 8.230 nan 0.000 0.439 249 L N -0.620 120.806 121.223 0.339 0.000 2.043 249 L HA -0.284 4.056 4.340 -0.000 0.000 0.212 249 L C 2.365 179.358 176.870 0.205 0.000 1.075 249 L CA 1.350 56.381 54.840 0.319 0.000 0.752 249 L CB -0.648 41.518 42.059 0.178 0.000 0.891 249 L HN 0.411 nan 8.230 nan 0.000 0.432 250 N N -0.370 118.415 118.700 0.142 0.000 2.106 250 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 250 N C 2.049 177.615 175.510 0.093 0.000 1.029 250 N CA 1.912 55.024 53.050 0.103 0.000 0.848 250 N CB -0.122 38.410 38.487 0.075 0.000 1.007 250 N HN 0.382 nan 8.380 nan 0.000 0.423 251 S N 0.733 116.483 115.700 0.083 0.000 2.428 251 S HA 0.043 4.513 4.470 -0.000 0.000 0.230 251 S C 1.740 176.378 174.600 0.063 0.000 1.014 251 S CA 0.453 58.687 58.200 0.056 0.000 0.957 251 S CB -0.103 63.117 63.200 0.034 0.000 0.784 251 S HN 0.243 nan 8.310 nan 0.000 0.499 252 R N 1.396 121.964 120.500 0.114 0.000 2.276 252 R HA 0.389 4.729 4.340 -0.000 0.000 0.196 252 R C 0.890 177.295 176.300 0.173 0.000 0.961 252 R CA 0.406 56.607 56.100 0.168 0.000 1.024 252 R CB -0.215 30.250 30.300 0.276 0.000 0.940 252 R HN 0.484 nan 8.270 nan 0.000 0.480 253 A N 1.197 124.109 122.820 0.153 0.000 2.445 253 A HA 0.201 4.521 4.320 -0.000 0.000 0.242 253 A C 0.058 177.662 177.584 0.034 0.000 1.075 253 A CA -0.142 51.983 52.037 0.146 0.000 0.777 253 A CB 0.468 19.551 19.000 0.139 0.000 1.013 253 A HN 0.141 nan 8.150 nan 0.000 0.493 254 S N 1.518 117.235 115.700 0.029 0.000 2.510 254 S HA 0.224 4.694 4.470 -0.000 0.000 0.279 254 S C -0.045 174.572 174.600 0.028 0.000 1.284 254 S CA -0.191 57.994 58.200 -0.026 0.000 1.059 254 S CB 0.315 63.519 63.200 0.007 0.000 0.901 254 S HN 0.676 nan 8.310 nan 0.000 0.491 255 E N 1.937 122.142 120.200 0.007 0.000 2.204 255 E HA 0.281 4.631 4.350 -0.000 0.000 0.276 255 E C -0.133 176.480 176.600 0.023 0.000 0.974 255 E CA -0.696 55.720 56.400 0.028 0.000 0.815 255 E CB 0.615 30.325 29.700 0.016 0.000 1.119 255 E HN 0.680 nan 8.360 nan 0.000 0.393 256 N N 1.457 120.177 118.700 0.033 0.000 2.725 256 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 256 N C 0.224 175.736 175.510 0.004 0.000 1.103 256 N CA 0.300 53.360 53.050 0.017 0.000 0.707 256 N CB -0.305 38.188 38.487 0.010 0.000 1.043 256 N HN 0.366 nan 8.380 nan 0.000 0.553 257 K N -0.617 119.787 120.400 0.008 0.000 2.334 257 K HA 0.192 4.512 4.320 -0.000 0.000 0.195 257 K C 0.481 177.058 176.600 -0.037 0.000 1.045 257 K CA 0.477 56.762 56.287 -0.003 0.000 1.004 257 K CB 0.664 33.176 32.500 0.020 0.000 0.837 257 K HN 0.118 nan 8.250 nan 0.000 0.510 258 V N 2.979 122.853 119.914 -0.067 0.000 2.509 258 V HA 0.163 4.282 4.120 -0.000 0.000 0.284 258 V C 0.425 176.423 176.094 -0.160 0.000 1.047 258 V CA -0.757 61.444 62.300 -0.165 0.000 0.952 258 V CB 1.484 33.107 31.823 -0.333 0.000 0.988 258 V HN 0.222 nan 8.190 nan 0.000 0.469 259 S N 1.969 117.567 115.700 -0.171 0.000 2.617 259 S HA 0.520 4.990 4.470 -0.000 0.000 0.283 259 S C 0.010 174.508 174.600 -0.170 0.000 1.189 259 S CA -0.360 57.757 58.200 -0.139 0.000 1.036 259 S CB 1.226 64.361 63.200 -0.108 0.000 1.014 259 S HN 0.908 nan 8.310 nan 0.000 0.522 260 D N 0.357 120.680 120.400 -0.127 0.000 2.699 260 D HA -0.154 4.486 4.640 -0.000 0.000 0.239 260 D C 1.009 177.238 176.300 -0.119 0.000 1.136 260 D CA 1.293 55.221 54.000 -0.120 0.000 0.668 260 D CB -1.432 39.299 40.800 -0.115 0.000 1.060 260 D HN 0.824 nan 8.370 nan 0.000 0.429 261 T N -2.982 111.518 114.554 -0.091 0.000 2.995 261 T HA -0.075 4.274 4.350 -0.000 0.000 0.269 261 T C 1.388 176.135 174.700 0.078 0.000 1.091 261 T CA 0.882 62.998 62.100 0.027 0.000 1.128 261 T CB -0.067 68.851 68.868 0.082 0.000 0.891 261 T HN 0.460 nan 8.240 nan 0.000 0.492 262 R N 0.759 121.223 120.500 -0.059 0.000 3.422 262 R HA -0.156 4.183 4.340 -0.000 0.000 0.267 262 R C 0.981 177.180 176.300 -0.168 0.000 1.074 262 R CA 0.392 56.364 56.100 -0.213 0.000 0.718 262 R CB -2.001 28.058 30.300 -0.401 0.000 1.157 262 R HN 0.987 nan 8.270 nan 0.000 0.440 263 G N -1.119 107.662 108.800 -0.031 0.000 2.132 263 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.234 263 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.234 263 G C 0.051 175.036 174.900 0.141 0.000 0.989 263 G CA 0.406 45.530 45.100 0.040 0.000 0.676 263 G HN 0.368 nan 8.290 nan 0.000 0.522 264 T N 0.565 115.232 114.554 0.190 0.000 2.855 264 T HA 0.569 4.919 4.350 -0.000 0.000 0.281 264 T C 0.484 175.305 174.700 0.203 0.000 1.007 264 T CA 0.344 62.574 62.100 0.216 0.000 1.009 264 T CB 1.868 70.936 68.868 0.334 0.000 0.983 264 T HN 0.451 nan 8.240 nan 0.000 0.455 265 T N 2.034 116.670 114.554 0.136 0.000 2.933 265 T HA -0.028 4.322 4.350 -0.000 0.000 0.306 265 T C 0.633 175.463 174.700 0.215 0.000 1.045 265 T CA 0.141 62.319 62.100 0.130 0.000 1.143 265 T CB -0.348 68.568 68.868 0.080 0.000 1.003 265 T HN 0.627 nan 8.240 nan 0.000 0.540 266 N N 4.261 123.066 118.700 0.175 0.000 3.124 266 N HA 0.163 4.903 4.740 -0.000 0.000 0.284 266 N C -0.673 174.940 175.510 0.170 0.000 1.209 266 N CA -0.264 52.898 53.050 0.187 0.000 1.149 266 N CB -0.080 38.465 38.487 0.096 0.000 1.434 266 N HN 0.458 nan 8.380 nan 0.000 0.529 267 K N 1.914 122.456 120.400 0.237 0.000 2.345 267 K HA 0.358 4.678 4.320 -0.000 0.000 0.255 267 K C -1.401 175.353 176.600 0.257 0.000 0.934 267 K CA -0.906 55.494 56.287 0.188 0.000 0.801 267 K CB 2.332 34.913 32.500 0.135 0.000 1.137 267 K HN 0.121 nan 8.250 nan 0.000 0.424 268 L N 3.489 124.834 121.223 0.203 0.000 2.346 268 L HA 0.388 4.728 4.340 -0.000 0.000 0.276 268 L C -0.651 176.339 176.870 0.199 0.000 1.006 268 L CA -0.775 54.194 54.840 0.216 0.000 0.817 268 L CB 1.452 43.614 42.059 0.172 0.000 1.272 268 L HN 0.620 nan 8.230 nan 0.000 0.421 269 L N 4.322 125.658 121.223 0.188 0.000 2.559 269 L HA 0.029 4.369 4.340 -0.000 0.000 0.282 269 L C -1.408 175.620 176.870 0.264 0.000 1.232 269 L CA 0.548 55.499 54.840 0.184 0.000 0.885 269 L CB 0.263 42.393 42.059 0.117 0.000 1.131 269 L HN 0.797 nan 8.230 nan 0.000 0.498 270 Y N 2.568 122.948 120.300 0.133 0.000 2.421 270 Y HA 0.171 4.721 4.550 -0.000 0.000 0.339 270 Y C 0.683 176.709 175.900 0.210 0.000 0.996 270 Y CA -0.496 57.700 58.100 0.160 0.000 1.046 270 Y CB 1.952 40.504 38.460 0.153 0.000 1.226 270 Y HN 0.621 nan 8.280 nan 0.000 0.445 271 S N 4.355 119.938 115.700 -0.195 0.000 2.517 271 S HA 0.317 4.787 4.470 -0.000 0.000 0.214 271 S C 0.004 174.617 174.600 0.022 0.000 0.991 271 S CA -0.057 58.133 58.200 -0.016 0.000 0.906 271 S CB -0.042 63.208 63.200 0.084 0.000 0.789 271 S HN 0.480 nan 8.310 nan 0.000 0.513 272 L N 1.058 122.076 121.223 -0.341 0.000 2.358 272 L HA 0.704 5.044 4.340 -0.000 0.000 0.268 272 L C 0.370 177.303 176.870 0.105 0.000 1.032 272 L CA -0.951 53.801 54.840 -0.146 0.000 0.805 272 L CB 1.247 43.106 42.059 -0.335 0.000 1.253 272 L HN 0.151 nan 8.230 nan 0.000 0.452 273 A N 1.940 124.837 122.820 0.128 0.000 3.091 273 A HA 0.312 4.632 4.320 -0.000 0.000 0.264 273 A C -0.474 177.178 177.584 0.114 0.000 1.673 273 A CA -0.277 51.804 52.037 0.073 0.000 1.362 273 A CB -0.968 18.080 19.000 0.081 0.000 1.137 273 A HN 0.752 nan 8.150 nan 0.000 0.617 274 D N -0.714 119.806 120.400 0.201 0.000 2.623 274 D HA 0.306 4.946 4.640 -0.000 0.000 0.241 274 D C -0.943 175.428 176.300 0.118 0.000 1.241 274 D CA -0.419 53.671 54.000 0.150 0.000 0.788 274 D CB 1.059 41.954 40.800 0.157 0.000 1.413 274 D HN 0.134 nan 8.370 nan 0.000 0.429 275 S N -0.515 115.208 115.700 0.039 0.000 2.513 275 S HA 0.502 4.972 4.470 -0.000 0.000 0.276 275 S C 1.184 175.755 174.600 -0.049 0.000 1.254 275 S CA -0.381 57.823 58.200 0.006 0.000 1.053 275 S CB 1.407 64.611 63.200 0.005 0.000 0.958 275 S HN 0.701 nan 8.310 nan 0.000 0.491 276 G N 0.100 108.860 108.800 -0.067 0.000 2.848 276 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.208 276 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.208 276 G C 1.171 176.037 174.900 -0.056 0.000 1.152 276 G CA 0.393 45.427 45.100 -0.110 0.000 0.789 276 G HN 0.992 nan 8.290 nan 0.000 0.531 277 c N -0.934 117.649 118.600 -0.027 0.000 2.472 277 c HA 0.171 4.741 4.570 -0.000 0.000 0.278 277 c C 2.097 176.176 174.090 -0.018 0.000 1.447 277 c CA -0.017 56.304 56.329 -0.014 0.000 1.773 277 c CB -0.250 42.259 42.510 -0.003 0.000 1.793 277 c HN 0.298 nan 8.230 nan 0.000 0.544 278 E N 2.402 122.585 120.200 -0.028 0.000 2.333 278 E HA -0.072 4.278 4.350 -0.000 0.000 0.200 278 E C -0.065 176.526 176.600 -0.016 0.000 1.010 278 E CA 1.171 57.559 56.400 -0.021 0.000 0.841 278 E CB -1.262 28.423 29.700 -0.025 0.000 0.757 278 E HN 0.622 nan 8.360 nan 0.000 0.508 279 P HA -0.138 nan 4.420 nan 0.000 0.207 279 P C -0.196 177.100 177.300 -0.006 0.000 0.926 279 P CA 1.297 64.390 63.100 -0.010 0.000 0.982 279 P CB 0.015 31.709 31.700 -0.010 0.000 0.686 280 D N -1.150 119.247 120.400 -0.004 0.000 2.477 280 D HA 0.246 4.885 4.640 -0.000 0.000 0.239 280 D C -0.319 175.981 176.300 -0.000 0.000 1.102 280 D CA -0.267 53.732 54.000 -0.001 0.000 0.901 280 D CB -0.227 40.573 40.800 0.001 0.000 1.026 280 D HN 0.042 nan 8.370 nan 0.000 0.515 281 c N 0.000 118.600 118.600 -0.000 0.000 2.653 281 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 281 c CA 0.000 56.330 56.329 0.001 0.000 1.963 281 c CB 0.000 42.511 42.510 0.001 0.000 2.134 281 c HN 0.000 nan 8.230 nan 0.000 0.568