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 1ti2_1_F DATA FIRST_RESID 1 DATA SEQUENCE MEQYYMVIDV AKCQDCNNCF MGCMDEHELN EWPGYTASMQ RGHRWMNIER DATA SEQUENCE RERGTYPRND INYRPTPCMH CENAPCVAKG NGAVYQREDG IVLIDPEKAK DATA SEQUENCE GKKELLDTCP YGVMYWNEEE NVAQKCTMCA HLLDDESWAP KMPRCAHNCG DATA SEQUENCE SFVYEFLKTT PEAMAKKVEE EGLEVIKPEL GTKPRVYYKN LYRFEKNYVT DATA SEQUENCE AGILVQGDCF EGAKVVLKSG GKEVASAETN FFGEFKFDAL DNGEYTVEID DATA SEQUENCE ADGKSYSDTV VIDDKSVDLG FIKL 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 0.000 176.273 176.300 -0.046 0.000 1.140 1 M CA 0.000 55.282 55.300 -0.030 0.000 0.988 1 M CB 0.000 32.590 32.600 -0.017 0.000 1.302 2 E N 2.437 122.591 120.200 -0.077 0.000 2.316 2 E HA 0.234 4.584 4.350 -0.000 0.000 0.275 2 E C -0.754 175.727 176.600 -0.200 0.000 1.029 2 E CA 0.238 56.578 56.400 -0.101 0.000 0.871 2 E CB 1.040 30.670 29.700 -0.116 0.000 1.022 2 E HN 0.577 nan 8.360 nan 0.000 0.418 3 Q N 2.147 121.857 119.800 -0.151 0.000 2.215 3 Q HA 0.300 4.640 4.340 -0.000 0.000 0.256 3 Q C -1.061 174.674 176.000 -0.442 0.000 0.972 3 Q CA -0.704 54.909 55.803 -0.317 0.000 0.889 3 Q CB 1.430 29.971 28.738 -0.329 0.000 1.281 3 Q HN 0.550 nan 8.270 nan 0.000 0.456 4 Y N 0.271 120.316 120.300 -0.426 0.000 2.320 4 Y HA 0.384 4.934 4.550 -0.000 0.000 0.324 4 Y C -0.699 174.798 175.900 -0.672 0.000 1.190 4 Y CA -0.297 57.540 58.100 -0.438 0.000 1.215 4 Y CB 0.913 39.208 38.460 -0.275 0.000 1.221 4 Y HN 0.491 nan 8.280 nan 0.000 0.486 5 Y N 1.546 121.782 120.300 -0.106 0.000 2.597 5 Y HA 0.545 5.095 4.550 -0.000 0.000 0.340 5 Y C -0.576 175.300 175.900 -0.040 0.000 1.097 5 Y CA -1.257 56.836 58.100 -0.011 0.000 1.037 5 Y CB 2.224 40.709 38.460 0.043 0.000 1.305 5 Y HN 0.441 nan 8.280 nan 0.000 0.463 6 M N 2.141 121.906 119.600 0.275 0.000 2.378 6 M HA 0.763 5.242 4.480 -0.000 0.000 0.289 6 M C -2.310 174.107 176.300 0.196 0.000 1.136 6 M CA -0.749 54.704 55.300 0.255 0.000 0.917 6 M CB 1.757 34.534 32.600 0.294 0.000 1.669 6 M HN 0.459 nan 8.290 nan 0.000 0.461 7 V N 5.483 125.485 119.914 0.147 0.000 2.540 7 V HA 0.595 4.715 4.120 -0.000 0.000 0.302 7 V C -0.656 175.414 176.094 -0.040 0.000 1.035 7 V CA -0.585 61.747 62.300 0.053 0.000 0.873 7 V CB 1.930 33.787 31.823 0.057 0.000 0.992 7 V HN 0.767 nan 8.190 nan 0.000 0.428 8 I N 3.071 123.540 120.570 -0.168 0.000 2.418 8 I HA 0.386 4.556 4.170 -0.000 0.000 0.287 8 I C -0.837 175.267 176.117 -0.022 0.000 1.008 8 I CA -0.390 60.786 61.300 -0.206 0.000 1.104 8 I CB 2.010 39.848 38.000 -0.271 0.000 1.264 8 I HN 0.535 nan 8.210 nan 0.000 0.438 9 D N 6.194 126.577 120.400 -0.027 0.000 2.411 9 D HA 0.171 4.811 4.640 -0.000 0.000 0.225 9 D C 0.974 177.300 176.300 0.045 0.000 1.156 9 D CA -0.230 53.795 54.000 0.041 0.000 0.874 9 D CB 1.527 42.356 40.800 0.050 0.000 1.034 9 D HN 0.263 nan 8.370 nan 0.000 0.502 10 V N 4.246 124.201 119.914 0.069 0.000 2.278 10 V HA -0.312 3.808 4.120 -0.000 0.000 0.251 10 V C 2.483 178.595 176.094 0.030 0.000 1.062 10 V CA 2.304 64.629 62.300 0.041 0.000 1.038 10 V CB -0.814 31.008 31.823 -0.002 0.000 0.646 10 V HN 0.714 nan 8.190 nan 0.000 0.447 11 A N -1.051 121.770 122.820 0.002 0.000 2.234 11 A HA -0.209 4.111 4.320 -0.000 0.000 0.216 11 A C 2.114 179.733 177.584 0.057 0.000 1.167 11 A CA 1.711 53.754 52.037 0.010 0.000 0.698 11 A CB -0.382 18.627 19.000 0.015 0.000 0.779 11 A HN 0.625 nan 8.150 nan 0.000 0.475 12 K N -1.951 118.493 120.400 0.073 0.000 2.374 12 K HA 0.152 4.472 4.320 -0.000 0.000 0.202 12 K C -0.164 176.504 176.600 0.114 0.000 1.040 12 K CA -0.310 56.036 56.287 0.098 0.000 1.085 12 K CB 0.265 32.830 32.500 0.109 0.000 0.873 12 K HN 0.368 nan 8.250 nan 0.000 0.539 13 C N 2.710 122.088 119.300 0.130 0.000 2.632 13 C HA 0.058 4.518 4.460 -0.000 0.000 0.415 13 C C 1.469 176.604 174.990 0.242 0.000 1.332 13 C CA 0.014 59.130 59.018 0.163 0.000 1.874 13 C CB 0.007 27.876 27.740 0.216 0.000 2.596 13 C HN 0.570 nan 8.230 nan 0.000 0.590 14 Q N 1.767 121.628 119.800 0.102 0.000 2.171 14 Q HA 0.191 4.531 4.340 -0.000 0.000 0.218 14 Q C 0.211 176.048 176.000 -0.272 0.000 0.822 14 Q CA 0.182 56.018 55.803 0.056 0.000 0.987 14 Q CB 0.070 28.844 28.738 0.060 0.000 1.144 14 Q HN 0.737 nan 8.270 nan 0.000 0.494 15 D N 0.385 120.522 120.400 -0.437 0.000 2.723 15 D HA -0.193 4.447 4.640 -0.000 0.000 0.236 15 D C 0.353 176.489 176.300 -0.273 0.000 1.138 15 D CA 1.006 54.656 54.000 -0.583 0.000 0.676 15 D CB -1.356 38.603 40.800 -1.401 0.000 1.069 15 D HN 0.665 nan 8.370 nan 0.000 0.430 16 C N -1.362 117.862 119.300 -0.128 0.000 2.618 16 C HA 0.311 4.771 4.460 -0.000 0.000 0.264 16 C C 1.399 176.380 174.990 -0.016 0.000 1.334 16 C CA 0.123 59.106 59.018 -0.058 0.000 1.731 16 C CB -0.912 26.812 27.740 -0.027 0.000 1.852 16 C HN 0.615 nan 8.230 nan 0.000 0.566 17 N N 1.364 120.064 118.700 -0.001 0.000 2.741 17 N HA -0.193 4.547 4.740 -0.000 0.000 0.250 17 N C 0.034 175.600 175.510 0.093 0.000 1.115 17 N CA 0.898 53.996 53.050 0.081 0.000 0.724 17 N CB -1.431 37.136 38.487 0.133 0.000 1.090 17 N HN 0.677 nan 8.380 nan 0.000 0.558 18 N N 0.251 118.980 118.700 0.048 0.000 2.244 18 N HA -0.023 4.717 4.740 -0.000 0.000 0.183 18 N C 1.781 177.306 175.510 0.025 0.000 1.016 18 N CA 1.524 54.583 53.050 0.016 0.000 0.866 18 N CB -0.106 38.371 38.487 -0.016 0.000 0.980 18 N HN 0.468 nan 8.380 nan 0.000 0.430 19 C N 0.081 119.424 119.300 0.073 0.000 2.437 19 C HA -0.126 4.334 4.460 -0.000 0.000 0.284 19 C C 2.286 177.347 174.990 0.118 0.000 1.208 19 C CA 0.100 59.159 59.018 0.067 0.000 1.764 19 C CB -1.590 26.244 27.740 0.156 0.000 2.039 19 C HN 0.373 nan 8.230 nan 0.000 0.444 20 F N 1.473 121.417 119.950 -0.010 0.000 2.045 20 F HA -0.279 4.248 4.527 -0.000 0.000 0.297 20 F C 2.419 178.182 175.800 -0.061 0.000 1.114 20 F CA 2.299 60.283 58.000 -0.027 0.000 1.207 20 F CB -0.843 38.145 39.000 -0.021 0.000 0.964 20 F HN 0.105 nan 8.300 nan 0.000 0.486 21 M N 0.381 119.929 119.600 -0.088 0.000 2.358 21 M HA -0.024 4.456 4.480 -0.000 0.000 0.264 21 M C 2.272 178.464 176.300 -0.181 0.000 1.064 21 M CA 1.492 56.657 55.300 -0.226 0.000 1.093 21 M CB -1.146 31.379 32.600 -0.125 0.000 1.401 21 M HN 0.229 nan 8.290 nan 0.000 0.440 22 G N -1.105 107.632 108.800 -0.104 0.000 2.414 22 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 22 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 22 G C 1.596 176.412 174.900 -0.141 0.000 1.188 22 G CA 0.998 46.035 45.100 -0.104 0.000 0.783 22 G HN 0.506 nan 8.290 nan 0.000 0.537 23 C N 0.591 119.836 119.300 -0.091 0.000 2.413 23 C HA -0.051 4.409 4.460 -0.000 0.000 0.278 23 C C 3.063 177.924 174.990 -0.216 0.000 1.224 23 C CA 1.229 60.212 59.018 -0.059 0.000 1.732 23 C CB -0.846 26.926 27.740 0.053 0.000 2.050 23 C HN 0.453 nan 8.230 nan 0.000 0.463 24 M N 0.423 119.835 119.600 -0.314 0.000 2.151 24 M HA -0.243 4.237 4.480 -0.000 0.000 0.256 24 M C 1.866 178.011 176.300 -0.259 0.000 1.072 24 M CA 2.488 57.573 55.300 -0.359 0.000 1.090 24 M CB -1.327 30.988 32.600 -0.476 0.000 1.294 24 M HN 0.456 nan 8.290 nan 0.000 0.415 25 D N -0.135 120.129 120.400 -0.227 0.000 2.158 25 D HA -0.218 4.422 4.640 -0.000 0.000 0.197 25 D C 1.826 178.030 176.300 -0.161 0.000 0.995 25 D CA 1.610 55.508 54.000 -0.170 0.000 0.846 25 D CB 0.084 40.802 40.800 -0.137 0.000 0.941 25 D HN 0.322 nan 8.370 nan 0.000 0.456 26 E N -1.346 118.712 120.200 -0.237 0.000 2.140 26 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 26 E C 1.320 177.794 176.600 -0.211 0.000 0.973 26 E CA 1.012 57.245 56.400 -0.278 0.000 0.829 26 E CB 0.058 29.422 29.700 -0.560 0.000 0.781 26 E HN 0.447 nan 8.360 nan 0.000 0.466 27 H N -0.936 118.122 119.070 -0.021 0.000 2.740 27 H HA 0.189 4.745 4.556 -0.000 0.000 0.265 27 H C 1.319 176.533 175.328 -0.190 0.000 0.978 27 H CA 0.337 56.346 56.048 -0.064 0.000 1.198 27 H CB 0.600 30.217 29.762 -0.243 0.000 1.467 27 H HN 0.155 nan 8.280 nan 0.000 0.511 28 E N 1.339 121.457 120.200 -0.138 0.000 2.076 28 E HA -0.009 4.341 4.350 -0.000 0.000 0.190 28 E C 1.516 178.030 176.600 -0.143 0.000 0.979 28 E CA 0.466 56.762 56.400 -0.173 0.000 0.807 28 E CB 0.249 29.823 29.700 -0.210 0.000 0.761 28 E HN 0.358 nan 8.360 nan 0.000 0.454 29 L N 0.948 122.086 121.223 -0.141 0.000 2.693 29 L HA 0.172 4.512 4.340 -0.000 0.000 0.235 29 L C -0.131 176.625 176.870 -0.191 0.000 1.127 29 L CA -0.116 54.637 54.840 -0.145 0.000 0.914 29 L CB 0.338 42.320 42.059 -0.127 0.000 1.193 29 L HN -0.118 nan 8.230 nan 0.000 0.502 30 N N 0.686 119.247 118.700 -0.232 0.000 2.314 30 N HA 0.332 5.072 4.740 -0.000 0.000 0.304 30 N C -0.853 174.321 175.510 -0.562 0.000 1.073 30 N CA -0.357 52.418 53.050 -0.459 0.000 0.822 30 N CB 1.874 40.032 38.487 -0.548 0.000 1.280 30 N HN 0.037 nan 8.380 nan 0.000 0.489 31 E N 0.763 120.543 120.200 -0.701 0.000 2.171 31 E HA 0.286 4.636 4.350 -0.000 0.000 0.271 31 E C -0.812 175.368 176.600 -0.700 0.000 0.916 31 E CA -0.453 55.653 56.400 -0.489 0.000 0.774 31 E CB 1.691 31.234 29.700 -0.263 0.000 1.128 31 E HN 0.426 nan 8.360 nan 0.000 0.403 32 W N 4.031 125.327 121.300 -0.008 0.000 2.406 32 W HA 0.293 4.953 4.660 -0.000 0.000 0.308 32 W C -2.255 174.345 176.519 0.135 0.000 0.965 32 W CA -2.130 55.218 57.345 0.005 0.000 1.589 32 W CB 0.969 30.316 29.460 -0.188 0.000 1.417 32 W HN 0.303 nan 8.180 nan 0.000 0.415 33 P HA -0.011 nan 4.420 nan 0.000 0.256 33 P C 1.011 178.433 177.300 0.203 0.000 1.173 33 P CA 1.908 65.119 63.100 0.186 0.000 0.768 33 P CB 0.489 32.265 31.700 0.127 0.000 0.758 34 G N 2.019 110.865 108.800 0.078 0.000 2.232 34 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.226 34 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.226 34 G C 0.525 175.286 174.900 -0.232 0.000 0.996 34 G CA -0.043 44.983 45.100 -0.124 0.000 0.626 34 G HN 0.488 nan 8.290 nan 0.000 0.509 35 Y N -0.110 120.267 120.300 0.129 0.000 2.673 35 Y HA 0.587 5.136 4.550 -0.000 0.000 0.278 35 Y C 1.366 177.306 175.900 0.067 0.000 1.127 35 Y CA 0.927 59.087 58.100 0.101 0.000 1.261 35 Y CB 0.895 39.407 38.460 0.087 0.000 1.412 35 Y HN 0.434 nan 8.280 nan 0.000 0.496 36 T N -0.479 114.249 114.554 0.289 0.000 2.907 36 T HA 0.659 5.009 4.350 -0.000 0.000 0.344 36 T C -1.391 173.422 174.700 0.188 0.000 1.675 36 T CA -0.344 61.868 62.100 0.187 0.000 1.076 36 T CB 0.565 69.527 68.868 0.157 0.000 1.483 36 T HN 0.288 nan 8.240 nan 0.000 0.487 37 A N 2.119 125.012 122.820 0.123 0.000 2.249 37 A HA 0.787 5.107 4.320 -0.000 0.000 0.281 37 A C 0.808 178.448 177.584 0.093 0.000 1.127 37 A CA 0.102 52.178 52.037 0.064 0.000 0.833 37 A CB -0.018 18.994 19.000 0.020 0.000 1.140 37 A HN 1.719 nan 8.150 nan 0.000 0.502 38 S N 0.288 115.994 115.700 0.009 0.000 2.560 38 S HA 0.281 4.750 4.470 -0.000 0.000 0.284 38 S C 0.340 174.954 174.600 0.022 0.000 1.327 38 S CA -0.163 58.031 58.200 -0.010 0.000 1.055 38 S CB -0.082 63.069 63.200 -0.082 0.000 0.868 38 S HN 0.842 nan 8.310 nan 0.000 0.506 39 M N 2.282 121.864 119.600 -0.029 0.000 2.245 39 M HA 0.131 4.611 4.480 -0.000 0.000 0.330 39 M C 0.117 176.308 176.300 -0.182 0.000 1.098 39 M CA -0.081 55.146 55.300 -0.122 0.000 1.172 39 M CB 0.565 32.842 32.600 -0.539 0.000 1.467 39 M HN 0.920 nan 8.290 nan 0.000 0.454 40 Q N 3.616 123.263 119.800 -0.254 0.000 2.256 40 Q HA 0.282 4.622 4.340 -0.000 0.000 0.254 40 Q C -0.925 174.835 176.000 -0.399 0.000 0.916 40 Q CA -0.533 55.017 55.803 -0.422 0.000 0.932 40 Q CB 0.971 29.239 28.738 -0.784 0.000 1.207 40 Q HN 0.724 nan 8.270 nan 0.000 0.426 41 R N 1.802 122.148 120.500 -0.256 0.000 2.538 41 R HA 0.114 4.454 4.340 -0.000 0.000 0.282 41 R C 0.883 177.111 176.300 -0.119 0.000 1.009 41 R CA 1.439 57.433 56.100 -0.176 0.000 1.063 41 R CB 0.244 30.468 30.300 -0.125 0.000 0.945 41 R HN 1.057 nan 8.270 nan 0.000 0.414 42 G N 1.196 109.977 108.800 -0.032 0.000 2.259 42 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.217 42 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.217 42 G C -0.006 174.978 174.900 0.140 0.000 1.001 42 G CA -0.398 44.747 45.100 0.076 0.000 0.627 42 G HN 0.735 nan 8.290 nan 0.000 0.501 43 H N 0.775 119.789 119.070 -0.092 0.000 2.790 43 H HA 0.470 5.026 4.556 -0.000 0.000 0.358 43 H C 0.525 175.646 175.328 -0.344 0.000 1.103 43 H CA -0.104 55.736 56.048 -0.347 0.000 1.426 43 H CB 0.478 30.106 29.762 -0.223 0.000 1.424 43 H HN 0.151 nan 8.280 nan 0.000 0.599 44 R N 3.264 123.348 120.500 -0.693 0.000 2.587 44 R HA 0.000 4.340 4.340 -0.000 0.000 0.283 44 R C -0.080 176.259 176.300 0.065 0.000 1.472 44 R CA -0.405 55.574 56.100 -0.203 0.000 1.578 44 R CB 0.380 30.580 30.300 -0.166 0.000 1.130 44 R HN 0.688 nan 8.270 nan 0.000 0.602 45 W N 0.784 122.066 121.300 -0.030 0.000 2.363 45 W HA -0.083 4.577 4.660 -0.000 0.000 0.296 45 W C 0.868 177.458 176.519 0.120 0.000 1.212 45 W CA 0.423 57.816 57.345 0.081 0.000 1.260 45 W CB -0.041 29.470 29.460 0.085 0.000 1.131 45 W HN 0.238 nan 8.180 nan 0.000 0.530 46 M N 1.784 121.596 119.600 0.353 0.000 2.036 46 M HA 0.236 4.716 4.480 -0.000 0.000 0.337 46 M C -0.948 175.382 176.300 0.050 0.000 1.012 46 M CA -0.540 54.899 55.300 0.232 0.000 0.962 46 M CB 0.206 32.968 32.600 0.270 0.000 1.423 46 M HN -0.229 nan 8.290 nan 0.000 0.405 47 N N 5.812 124.547 118.700 0.058 0.000 2.469 47 N HA 0.370 5.110 4.740 -0.000 0.000 0.253 47 N C -1.542 173.953 175.510 -0.025 0.000 0.970 47 N CA -0.306 52.728 53.050 -0.027 0.000 0.940 47 N CB 0.611 39.150 38.487 0.088 0.000 1.128 47 N HN 0.803 nan 8.380 nan 0.000 0.503 48 I N 2.780 123.299 120.570 -0.086 0.000 2.281 48 I HA 0.149 4.319 4.170 -0.000 0.000 0.293 48 I C 0.547 176.678 176.117 0.024 0.000 1.085 48 I CA -0.614 60.670 61.300 -0.028 0.000 1.257 48 I CB 0.477 38.451 38.000 -0.044 0.000 1.430 48 I HN 0.192 nan 8.210 nan 0.000 0.489 49 E N 7.050 127.261 120.200 0.019 0.000 2.360 49 E HA 0.260 4.610 4.350 -0.000 0.000 0.269 49 E C -0.256 176.555 176.600 0.352 0.000 1.022 49 E CA -0.103 56.378 56.400 0.135 0.000 0.887 49 E CB 0.983 30.714 29.700 0.053 0.000 0.990 49 E HN 0.476 nan 8.360 nan 0.000 0.426 50 R N 2.493 123.220 120.500 0.379 0.000 2.494 50 R HA 0.511 4.851 4.340 -0.000 0.000 0.305 50 R C 0.193 176.605 176.300 0.186 0.000 0.959 50 R CA -0.652 55.684 56.100 0.392 0.000 0.864 50 R CB 2.216 32.730 30.300 0.356 0.000 1.159 50 R HN 0.249 nan 8.270 nan 0.000 0.446 51 R N 2.039 122.529 120.500 -0.017 0.000 2.538 51 R HA 0.221 4.561 4.340 -0.000 0.000 0.292 51 R C -1.067 175.089 176.300 -0.240 0.000 1.008 51 R CA -0.455 55.497 56.100 -0.247 0.000 0.896 51 R CB 1.900 31.760 30.300 -0.734 0.000 1.187 51 R HN 0.661 nan 8.270 nan 0.000 0.440 52 E N 3.336 123.437 120.200 -0.165 0.000 2.191 52 E HA 0.403 4.753 4.350 -0.000 0.000 0.274 52 E C -0.646 175.880 176.600 -0.124 0.000 0.948 52 E CA -0.767 55.560 56.400 -0.120 0.000 0.802 52 E CB 2.131 31.793 29.700 -0.063 0.000 1.137 52 E HN 0.352 nan 8.360 nan 0.000 0.397 53 R N 0.683 121.131 120.500 -0.086 0.000 2.854 53 R HA 0.611 4.950 4.340 -0.000 0.000 0.271 53 R C 0.035 176.279 176.300 -0.093 0.000 0.994 53 R CA -0.397 55.632 56.100 -0.118 0.000 0.945 53 R CB 1.957 32.189 30.300 -0.114 0.000 1.194 53 R HN 0.775 nan 8.270 nan 0.000 0.476 54 G N 0.704 109.380 108.800 -0.208 0.000 2.749 54 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.242 54 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.242 54 G C -0.521 174.343 174.900 -0.061 0.000 1.364 54 G CA -0.075 44.929 45.100 -0.161 0.000 0.888 54 G HN 0.785 nan 8.290 nan 0.000 0.566 55 T N -3.047 111.484 114.554 -0.039 0.000 2.893 55 T HA 0.566 4.916 4.350 -0.000 0.000 0.291 55 T C -0.164 174.545 174.700 0.015 0.000 1.028 55 T CA -0.018 62.084 62.100 0.003 0.000 0.995 55 T CB 1.991 70.859 68.868 -0.000 0.000 1.051 55 T HN 1.654 nan 8.240 nan 0.000 0.470 56 Y N 4.578 124.851 120.300 -0.046 0.000 2.987 56 Y HA 0.183 4.732 4.550 -0.000 0.000 0.339 56 Y C -1.218 174.643 175.900 -0.066 0.000 1.272 56 Y CA -0.749 57.321 58.100 -0.051 0.000 1.562 56 Y CB 0.699 39.137 38.460 -0.037 0.000 1.253 56 Y HN 0.541 nan 8.280 nan 0.000 0.604 57 P HA 0.090 nan 4.420 nan 0.000 0.261 57 P C -0.441 176.562 177.300 -0.495 0.000 1.268 57 P CA 0.555 62.993 63.100 -1.104 0.000 0.833 57 P CB 0.432 31.386 31.700 -1.242 0.000 1.231 58 R N 1.546 121.839 120.500 -0.344 0.000 4.048 58 R HA 0.220 4.560 4.340 -0.000 0.000 0.290 58 R C 0.099 176.351 176.300 -0.080 0.000 1.519 58 R CA -0.223 55.729 56.100 -0.246 0.000 1.446 58 R CB -0.364 29.774 30.300 -0.270 0.000 1.455 58 R HN 0.390 nan 8.270 nan 0.000 0.706 59 N N -0.310 118.353 118.700 -0.062 0.000 2.592 59 N HA 0.403 5.143 4.740 -0.000 0.000 0.292 59 N C -0.897 174.626 175.510 0.022 0.000 1.260 59 N CA -0.808 52.270 53.050 0.046 0.000 0.910 59 N CB 1.186 39.688 38.487 0.025 0.000 1.257 59 N HN 0.041 nan 8.380 nan 0.000 0.569 60 D N -1.545 118.886 120.400 0.051 0.000 2.725 60 D HA 0.361 5.001 4.640 -0.000 0.000 0.292 60 D C -1.440 174.838 176.300 -0.037 0.000 1.288 60 D CA -0.532 53.463 54.000 -0.008 0.000 0.784 60 D CB 1.044 41.821 40.800 -0.038 0.000 1.308 60 D HN 0.618 nan 8.370 nan 0.000 0.429 61 I N -0.108 120.401 120.570 -0.103 0.000 2.802 61 I HA 0.474 4.643 4.170 -0.000 0.000 0.298 61 I C -1.719 174.178 176.117 -0.367 0.000 1.176 61 I CA -0.609 60.558 61.300 -0.222 0.000 1.025 61 I CB 1.871 39.742 38.000 -0.215 0.000 1.243 61 I HN 0.366 nan 8.210 nan 0.000 0.424 62 N N 4.921 123.335 118.700 -0.477 0.000 2.329 62 N HA 0.466 5.206 4.740 -0.000 0.000 0.282 62 N C -1.994 173.266 175.510 -0.416 0.000 1.198 62 N CA -0.402 52.398 53.050 -0.417 0.000 0.790 62 N CB 2.238 40.650 38.487 -0.126 0.000 1.579 62 N HN 0.395 nan 8.380 nan 0.000 0.475 63 Y N -0.161 120.252 120.300 0.188 0.000 2.485 63 Y HA 0.494 5.043 4.550 -0.000 0.000 0.345 63 Y C 0.492 176.390 175.900 -0.003 0.000 0.998 63 Y CA -0.941 57.254 58.100 0.158 0.000 1.059 63 Y CB 2.252 40.757 38.460 0.076 0.000 1.234 63 Y HN 0.195 nan 8.280 nan 0.000 0.461 64 R N 3.115 123.561 120.500 -0.091 0.000 2.513 64 R HA 0.407 4.747 4.340 -0.000 0.000 0.283 64 R C -3.189 172.993 176.300 -0.197 0.000 1.535 64 R CA -1.957 53.890 56.100 -0.422 0.000 1.315 64 R CB 0.937 30.447 30.300 -1.316 0.000 1.163 64 R HN 0.347 nan 8.270 nan 0.000 0.573 65 P HA 0.015 nan 4.420 nan 0.000 0.263 65 P C -1.087 176.302 177.300 0.148 0.000 1.195 65 P CA 0.504 63.658 63.100 0.091 0.000 0.762 65 P CB 0.922 32.703 31.700 0.135 0.000 0.799 66 T N 6.213 120.835 114.554 0.113 0.000 2.934 66 T HA 0.377 4.727 4.350 -0.000 0.000 0.328 66 T C -2.280 172.517 174.700 0.162 0.000 1.068 66 T CA -1.343 60.842 62.100 0.142 0.000 1.018 66 T CB 1.341 70.237 68.868 0.047 0.000 1.009 66 T HN 0.289 nan 8.240 nan 0.000 0.471 67 P HA 0.428 nan 4.420 nan 0.000 0.348 67 P C -0.254 177.120 177.300 0.123 0.000 1.286 67 P CA -0.646 62.566 63.100 0.187 0.000 0.781 67 P CB 0.951 32.779 31.700 0.213 0.000 1.688 68 C N 0.650 120.017 119.300 0.111 0.000 2.463 68 C HA 0.288 4.748 4.460 -0.000 0.000 0.380 68 C C 2.210 177.208 174.990 0.015 0.000 1.264 68 C CA -0.474 58.511 59.018 -0.054 0.000 2.161 68 C CB -1.088 26.454 27.740 -0.329 0.000 2.515 68 C HN 0.344 nan 8.230 nan 0.000 0.565 69 M N 2.284 121.784 119.600 -0.166 0.000 2.419 69 M HA 0.037 4.517 4.480 -0.000 0.000 0.264 69 M C 0.990 177.285 176.300 -0.008 0.000 1.082 69 M CA 1.012 56.208 55.300 -0.173 0.000 1.119 69 M CB -1.490 30.808 32.600 -0.504 0.000 1.398 69 M HN 0.940 nan 8.290 nan 0.000 0.453 70 H N -0.848 118.149 119.070 -0.122 0.000 2.655 70 H HA -0.138 4.418 4.556 -0.000 0.000 0.313 70 H C 0.534 175.811 175.328 -0.085 0.000 1.141 70 H CA 0.349 56.343 56.048 -0.090 0.000 1.138 70 H CB -2.461 27.257 29.762 -0.073 0.000 1.446 70 H HN 0.584 nan 8.280 nan 0.000 0.415 71 C N -1.229 118.058 119.300 -0.022 0.000 2.692 71 C HA -0.025 4.435 4.460 -0.000 0.000 0.409 71 C C 2.146 177.147 174.990 0.018 0.000 1.284 71 C CA -0.116 58.897 59.018 -0.009 0.000 1.909 71 C CB 0.644 28.392 27.740 0.014 0.000 2.713 71 C HN 0.680 nan 8.230 nan 0.000 0.649 72 E N 0.513 120.730 120.200 0.029 0.000 2.208 72 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 72 E C 0.953 177.575 176.600 0.037 0.000 0.988 72 E CA 0.845 57.266 56.400 0.036 0.000 0.828 72 E CB -0.087 29.646 29.700 0.056 0.000 0.763 72 E HN 0.787 nan 8.360 nan 0.000 0.478 73 N N 0.658 119.383 118.700 0.042 0.000 2.908 73 N HA 0.231 4.970 4.740 -0.000 0.000 0.316 73 N C -1.076 174.459 175.510 0.041 0.000 1.619 73 N CA -0.381 52.694 53.050 0.041 0.000 1.045 73 N CB 0.510 39.025 38.487 0.046 0.000 1.357 73 N HN -0.048 nan 8.380 nan 0.000 0.501 74 A N 1.963 124.801 122.820 0.031 0.000 2.505 74 A HA 0.159 4.479 4.320 -0.000 0.000 0.271 74 A C -1.445 176.152 177.584 0.023 0.000 1.112 74 A CA -0.845 51.206 52.037 0.024 0.000 0.781 74 A CB 0.244 19.244 19.000 -0.001 0.000 1.059 74 A HN 0.447 nan 8.150 nan 0.000 0.508 75 P HA -0.156 nan 4.420 nan 0.000 0.216 75 P C 1.387 178.692 177.300 0.008 0.000 1.150 75 P CA 1.808 64.918 63.100 0.017 0.000 0.837 75 P CB -0.106 31.603 31.700 0.015 0.000 0.786 76 C N -3.551 115.751 119.300 0.003 0.000 2.522 76 C HA 0.137 4.597 4.460 -0.000 0.000 0.271 76 C C 2.420 177.413 174.990 0.004 0.000 1.425 76 C CA -0.285 58.731 59.018 -0.002 0.000 1.751 76 C CB -1.655 26.077 27.740 -0.014 0.000 1.775 76 C HN 0.050 nan 8.230 nan 0.000 0.557 77 V N 1.613 121.530 119.914 0.006 0.000 2.535 77 V HA 0.026 4.146 4.120 -0.000 0.000 0.246 77 V C 2.963 179.072 176.094 0.026 0.000 1.045 77 V CA 1.905 64.216 62.300 0.019 0.000 1.058 77 V CB -0.902 30.933 31.823 0.019 0.000 0.689 77 V HN 0.586 nan 8.190 nan 0.000 0.461 78 A N -0.303 122.529 122.820 0.020 0.000 1.969 78 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 78 A C 1.957 179.550 177.584 0.016 0.000 1.169 78 A CA 1.375 53.423 52.037 0.019 0.000 0.635 78 A CB -0.141 18.869 19.000 0.016 0.000 0.810 78 A HN 0.523 nan 8.150 nan 0.000 0.445 79 K N -1.031 119.377 120.400 0.013 0.000 2.564 79 K HA 0.174 4.494 4.320 -0.000 0.000 0.205 79 K C 1.059 177.667 176.600 0.013 0.000 1.053 79 K CA 0.403 56.696 56.287 0.010 0.000 1.072 79 K CB 0.674 33.176 32.500 0.003 0.000 0.822 79 K HN 0.320 nan 8.250 nan 0.000 0.497 80 G N 1.381 110.193 108.800 0.020 0.000 2.985 80 G HA2 -0.149 3.810 3.960 -0.000 0.000 0.209 80 G HA3 -0.149 3.810 3.960 -0.000 0.000 0.209 80 G C 0.641 175.560 174.900 0.032 0.000 1.165 80 G CA -0.193 44.923 45.100 0.027 0.000 0.776 80 G HN 0.403 nan 8.290 nan 0.000 0.541 81 N N -0.252 118.465 118.700 0.027 0.000 2.678 81 N HA -0.251 4.488 4.740 -0.000 0.000 0.249 81 N C 1.454 176.982 175.510 0.029 0.000 1.119 81 N CA 1.603 54.668 53.050 0.025 0.000 0.718 81 N CB -1.247 37.252 38.487 0.022 0.000 1.060 81 N HN 1.069 nan 8.380 nan 0.000 0.552 82 G N -2.288 106.536 108.800 0.039 0.000 2.175 82 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.244 82 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.244 82 G C 0.894 175.831 174.900 0.062 0.000 0.982 82 G CA 1.006 46.133 45.100 0.044 0.000 0.641 82 G HN 1.103 nan 8.290 nan 0.000 0.527 83 A N -0.740 122.119 122.820 0.064 0.000 2.169 83 A HA 0.629 4.949 4.320 -0.000 0.000 0.212 83 A C 0.955 178.604 177.584 0.108 0.000 1.153 83 A CA 1.604 53.686 52.037 0.075 0.000 0.756 83 A CB 0.296 19.333 19.000 0.062 0.000 0.813 83 A HN 1.129 nan 8.150 nan 0.000 0.471 84 V N 0.375 120.355 119.914 0.111 0.000 2.638 84 V HA 0.537 4.657 4.120 -0.000 0.000 0.306 84 V C -0.759 175.434 176.094 0.165 0.000 1.052 84 V CA -0.830 61.527 62.300 0.095 0.000 0.885 84 V CB 1.113 32.945 31.823 0.014 0.000 0.999 84 V HN 0.453 nan 8.190 nan 0.000 0.424 85 Y N 1.406 121.703 120.300 -0.005 0.000 2.634 85 Y HA 0.819 5.369 4.550 -0.000 0.000 0.340 85 Y C -0.567 175.341 175.900 0.014 0.000 1.058 85 Y CA -1.446 56.656 58.100 0.003 0.000 1.081 85 Y CB 1.756 40.215 38.460 -0.001 0.000 1.295 85 Y HN 0.598 nan 8.280 nan 0.000 0.487 86 Q N 2.288 122.146 119.800 0.096 0.000 2.340 86 Q HA 0.518 4.858 4.340 -0.000 0.000 0.268 86 Q C -1.277 174.786 176.000 0.104 0.000 1.031 86 Q CA -0.927 54.885 55.803 0.016 0.000 0.804 86 Q CB 1.632 30.389 28.738 0.031 0.000 1.286 86 Q HN 0.920 nan 8.270 nan 0.000 0.448 87 R N 2.341 122.879 120.500 0.063 0.000 2.532 87 R HA 0.183 4.523 4.340 -0.000 0.000 0.272 87 R C 0.536 176.871 176.300 0.059 0.000 1.032 87 R CA -0.487 55.678 56.100 0.108 0.000 1.089 87 R CB 0.761 31.133 30.300 0.120 0.000 1.098 87 R HN 0.748 nan 8.270 nan 0.000 0.526 88 E N 1.111 121.342 120.200 0.051 0.000 2.171 88 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 88 E C 0.748 177.334 176.600 -0.024 0.000 0.997 88 E CA 1.844 58.254 56.400 0.016 0.000 0.810 88 E CB -0.017 29.690 29.700 0.012 0.000 0.738 88 E HN 0.608 nan 8.360 nan 0.000 0.467 89 D N -1.345 119.035 120.400 -0.032 0.000 2.349 89 D HA 0.019 4.658 4.640 -0.000 0.000 0.224 89 D C 1.294 177.537 176.300 -0.094 0.000 1.029 89 D CA 0.815 54.743 54.000 -0.121 0.000 0.879 89 D CB 0.343 41.038 40.800 -0.174 0.000 0.906 89 D HN 0.239 nan 8.370 nan 0.000 0.528 90 G N 0.254 109.033 108.800 -0.035 0.000 2.254 90 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.225 90 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.225 90 G C 0.253 175.167 174.900 0.023 0.000 1.003 90 G CA -0.102 44.974 45.100 -0.040 0.000 0.622 90 G HN 0.396 nan 8.290 nan 0.000 0.507 91 I N 2.445 123.051 120.570 0.060 0.000 2.769 91 I HA 0.176 4.346 4.170 -0.000 0.000 0.285 91 I C 0.663 176.821 176.117 0.068 0.000 1.173 91 I CA 0.133 61.480 61.300 0.079 0.000 1.389 91 I CB 0.765 38.809 38.000 0.075 0.000 1.404 91 I HN -0.062 nan 8.210 nan 0.000 0.544 92 V N 8.620 128.655 119.914 0.202 0.000 2.385 92 V HA 0.317 4.437 4.120 -0.000 0.000 0.269 92 V C 0.289 176.285 176.094 -0.163 0.000 1.043 92 V CA -0.234 62.034 62.300 -0.053 0.000 0.906 92 V CB 0.786 32.549 31.823 -0.099 0.000 0.995 92 V HN 0.475 nan 8.190 nan 0.000 0.467 93 L N 5.596 126.574 121.223 -0.409 0.000 2.354 93 L HA 0.636 4.976 4.340 -0.000 0.000 0.269 93 L C -0.449 176.208 176.870 -0.354 0.000 1.005 93 L CA -0.745 53.855 54.840 -0.399 0.000 0.819 93 L CB 2.519 44.309 42.059 -0.448 0.000 1.311 93 L HN 0.426 nan 8.230 nan 0.000 0.423 94 I N 1.400 121.872 120.570 -0.163 0.000 2.342 94 I HA 0.096 4.266 4.170 -0.000 0.000 0.291 94 I C 0.180 176.336 176.117 0.067 0.000 1.010 94 I CA -0.309 60.963 61.300 -0.046 0.000 1.308 94 I CB 1.091 39.048 38.000 -0.072 0.000 1.400 94 I HN 0.548 nan 8.210 nan 0.000 0.488 95 D N 9.232 129.735 120.400 0.171 0.000 2.363 95 D HA 0.044 4.684 4.640 -0.000 0.000 0.263 95 D C -1.615 174.729 176.300 0.074 0.000 1.258 95 D CA -1.440 52.664 54.000 0.173 0.000 0.907 95 D CB 1.467 42.343 40.800 0.125 0.000 1.107 95 D HN 0.244 nan 8.370 nan 0.000 0.495 96 P HA -0.188 nan 4.420 nan 0.000 0.218 96 P C 0.902 178.211 177.300 0.016 0.000 1.152 96 P CA 1.253 64.372 63.100 0.031 0.000 0.857 96 P CB 0.448 32.175 31.700 0.044 0.000 0.787 97 E N -0.691 119.520 120.200 0.017 0.000 2.057 97 E HA -0.006 4.344 4.350 -0.000 0.000 0.191 97 E C 1.876 178.488 176.600 0.018 0.000 0.959 97 E CA 0.770 57.176 56.400 0.011 0.000 0.828 97 E CB -0.760 28.942 29.700 0.003 0.000 0.800 97 E HN 0.226 nan 8.360 nan 0.000 0.460 98 K N 1.074 121.487 120.400 0.021 0.000 2.144 98 K HA -0.164 4.155 4.320 -0.000 0.000 0.209 98 K C 1.924 178.551 176.600 0.044 0.000 1.047 98 K CA 1.538 57.842 56.287 0.028 0.000 0.927 98 K CB -0.192 32.324 32.500 0.027 0.000 0.716 98 K HN 0.064 nan 8.250 nan 0.000 0.454 99 A N 1.372 124.221 122.820 0.048 0.000 2.206 99 A HA -0.035 4.285 4.320 -0.000 0.000 0.211 99 A C 0.281 177.913 177.584 0.081 0.000 1.158 99 A CA 0.292 52.368 52.037 0.066 0.000 0.761 99 A CB -0.085 18.948 19.000 0.056 0.000 0.801 99 A HN 0.151 nan 8.150 nan 0.000 0.473 100 K N -0.367 120.063 120.400 0.050 0.000 2.484 100 K HA 0.265 4.585 4.320 -0.000 0.000 0.280 100 K C 1.124 177.803 176.600 0.133 0.000 1.013 100 K CA 0.771 57.087 56.287 0.049 0.000 1.029 100 K CB 0.014 32.528 32.500 0.023 0.000 0.902 100 K HN 0.598 nan 8.250 nan 0.000 0.481 101 G N 2.781 111.727 108.800 0.244 0.000 2.148 101 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.254 101 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.254 101 G C -0.253 174.849 174.900 0.336 0.000 0.981 101 G CA 0.097 45.400 45.100 0.338 0.000 0.670 101 G HN 0.584 nan 8.290 nan 0.000 0.528 102 K N 0.335 120.983 120.400 0.413 0.000 2.533 102 K HA 0.328 4.648 4.320 -0.000 0.000 0.207 102 K C 1.226 177.945 176.600 0.198 0.000 1.052 102 K CA -0.577 55.848 56.287 0.229 0.000 1.030 102 K CB 0.768 33.365 32.500 0.161 0.000 1.522 102 K HN 0.169 nan 8.250 nan 0.000 0.543 103 K N 0.998 121.254 120.400 -0.240 0.000 2.280 103 K HA -0.182 4.138 4.320 -0.000 0.000 0.202 103 K C 0.818 177.312 176.600 -0.177 0.000 1.047 103 K CA 1.300 57.257 56.287 -0.551 0.000 0.942 103 K CB 0.191 32.171 32.500 -0.866 0.000 0.739 103 K HN 0.340 nan 8.250 nan 0.000 0.457 104 E N 1.125 121.270 120.200 -0.092 0.000 2.153 104 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 104 E C 1.739 178.331 176.600 -0.013 0.000 0.988 104 E CA 0.743 57.112 56.400 -0.052 0.000 0.811 104 E CB -0.262 29.420 29.700 -0.031 0.000 0.746 104 E HN 0.215 nan 8.360 nan 0.000 0.466 105 L N 0.355 121.599 121.223 0.034 0.000 2.043 105 L HA -0.245 4.095 4.340 -0.000 0.000 0.212 105 L C 2.228 179.109 176.870 0.018 0.000 1.075 105 L CA 1.066 55.931 54.840 0.041 0.000 0.752 105 L CB -0.482 41.626 42.059 0.082 0.000 0.891 105 L HN 0.235 nan 8.230 nan 0.000 0.432 106 L N -0.480 120.758 121.223 0.025 0.000 2.021 106 L HA -0.308 4.032 4.340 -0.000 0.000 0.215 106 L C 2.070 178.914 176.870 -0.042 0.000 1.074 106 L CA 1.536 56.369 54.840 -0.011 0.000 0.760 106 L CB -0.861 41.189 42.059 -0.016 0.000 0.889 106 L HN 0.391 nan 8.230 nan 0.000 0.433 107 D N -0.593 119.781 120.400 -0.045 0.000 2.350 107 D HA -0.113 4.527 4.640 -0.000 0.000 0.216 107 D C 2.018 178.292 176.300 -0.042 0.000 0.968 107 D CA 1.648 55.618 54.000 -0.050 0.000 0.894 107 D CB -0.079 40.691 40.800 -0.051 0.000 0.909 107 D HN 0.485 nan 8.370 nan 0.000 0.520 108 T N -2.297 112.238 114.554 -0.030 0.000 3.160 108 T HA 0.007 4.357 4.350 -0.000 0.000 0.257 108 T C 0.940 175.625 174.700 -0.025 0.000 1.147 108 T CA -0.276 61.809 62.100 -0.024 0.000 1.064 108 T CB -0.411 68.450 68.868 -0.012 0.000 0.949 108 T HN -0.016 nan 8.240 nan 0.000 0.526 109 C N 2.759 122.039 119.300 -0.032 0.000 2.295 109 C HA 0.582 5.042 4.460 -0.000 0.000 0.331 109 C C -1.261 173.692 174.990 -0.060 0.000 1.280 109 C CA -1.582 57.424 59.018 -0.020 0.000 1.746 109 C CB 1.267 28.998 27.740 -0.014 0.000 2.328 109 C HN 0.361 nan 8.230 nan 0.000 0.521 110 P HA 0.085 nan 4.420 nan 0.000 0.235 110 P C 0.204 177.269 177.300 -0.392 0.000 1.177 110 P CA 0.911 63.846 63.100 -0.276 0.000 0.785 110 P CB 0.088 31.555 31.700 -0.388 0.000 0.885 111 Y N -0.828 119.450 120.300 -0.036 0.000 2.510 111 Y HA 0.339 4.889 4.550 -0.000 0.000 0.273 111 Y C 1.659 177.531 175.900 -0.046 0.000 1.119 111 Y CA 0.383 58.466 58.100 -0.029 0.000 1.286 111 Y CB -0.546 37.902 38.460 -0.019 0.000 1.061 111 Y HN -0.099 nan 8.280 nan 0.000 0.542 112 G N 1.221 110.039 108.800 0.029 0.000 2.333 112 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.296 112 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.296 112 G C 0.657 175.512 174.900 -0.076 0.000 1.059 112 G CA 0.619 45.682 45.100 -0.062 0.000 1.050 112 G HN 0.573 nan 8.290 nan 0.000 0.508 113 V N -2.314 117.586 119.914 -0.023 0.000 3.660 113 V HA 0.558 4.678 4.120 -0.000 0.000 0.276 113 V C 1.345 177.451 176.094 0.020 0.000 1.317 113 V CA 1.234 63.555 62.300 0.036 0.000 1.097 113 V CB -0.297 31.550 31.823 0.040 0.000 0.863 113 V HN 0.790 nan 8.190 nan 0.000 0.438 114 M N 0.218 119.749 119.600 -0.116 0.000 2.423 114 M HA 0.705 5.185 4.480 -0.000 0.000 0.335 114 M C -1.350 174.825 176.300 -0.209 0.000 1.177 114 M CA -0.596 54.656 55.300 -0.079 0.000 1.038 114 M CB 1.487 34.038 32.600 -0.082 0.000 1.641 114 M HN 0.027 nan 8.290 nan 0.000 0.455 115 Y N 0.457 120.671 120.300 -0.143 0.000 2.524 115 Y HA 0.442 4.992 4.550 -0.000 0.000 0.344 115 Y C -0.927 174.961 175.900 -0.020 0.000 1.012 115 Y CA -0.937 57.013 58.100 -0.249 0.000 1.068 115 Y CB 1.497 39.368 38.460 -0.982 0.000 1.249 115 Y HN 0.734 nan 8.280 nan 0.000 0.468 116 W N 4.798 126.172 121.300 0.124 0.000 2.335 116 W HA 0.203 4.862 4.660 -0.000 0.000 0.306 116 W C -0.638 176.143 176.519 0.436 0.000 1.216 116 W CA -0.381 57.097 57.345 0.222 0.000 1.237 116 W CB 1.044 30.588 29.460 0.139 0.000 1.243 116 W HN 0.540 nan 8.180 nan 0.000 0.493 117 N N 5.075 123.648 118.700 -0.211 0.000 2.437 117 N HA -0.045 4.695 4.740 -0.000 0.000 0.243 117 N C 0.989 176.245 175.510 -0.424 0.000 1.041 117 N CA 0.234 53.192 53.050 -0.154 0.000 0.940 117 N CB 0.907 39.332 38.487 -0.104 0.000 1.133 117 N HN 0.462 nan 8.380 nan 0.000 0.506 118 E N 2.506 122.640 120.200 -0.111 0.000 2.070 118 E HA -0.259 4.091 4.350 -0.000 0.000 0.197 118 E C 1.029 177.615 176.600 -0.024 0.000 1.004 118 E CA 1.347 57.770 56.400 0.039 0.000 0.805 118 E CB 0.103 29.880 29.700 0.129 0.000 0.744 118 E HN 0.776 nan 8.360 nan 0.000 0.451 119 E N 0.189 120.354 120.200 -0.059 0.000 2.150 119 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 119 E C 1.371 177.925 176.600 -0.076 0.000 0.985 119 E CA 0.762 57.131 56.400 -0.051 0.000 0.814 119 E CB 0.253 29.920 29.700 -0.055 0.000 0.752 119 E HN 0.076 nan 8.360 nan 0.000 0.466 120 E N 0.543 120.662 120.200 -0.136 0.000 2.474 120 E HA 0.018 4.368 4.350 -0.000 0.000 0.195 120 E C -0.223 176.248 176.600 -0.215 0.000 1.039 120 E CA -0.039 56.276 56.400 -0.143 0.000 0.881 120 E CB 0.193 29.814 29.700 -0.133 0.000 0.970 120 E HN 0.258 nan 8.360 nan 0.000 0.486 121 N N 0.706 119.218 118.700 -0.313 0.000 2.688 121 N HA -0.184 4.556 4.740 -0.000 0.000 0.258 121 N C -0.703 174.377 175.510 -0.717 0.000 1.016 121 N CA 0.763 53.595 53.050 -0.362 0.000 0.747 121 N CB -1.138 37.374 38.487 0.042 0.000 0.895 121 N HN 0.075 nan 8.380 nan 0.000 0.543 122 V N -1.077 118.085 119.914 -1.253 0.000 3.167 122 V HA 0.714 4.834 4.120 -0.000 0.000 0.293 122 V C -1.026 174.674 176.094 -0.656 0.000 1.379 122 V CA -0.400 61.421 62.300 -0.798 0.000 1.019 122 V CB 2.137 33.787 31.823 -0.288 0.000 1.115 122 V HN 0.383 nan 8.190 nan 0.000 0.442 123 A N 4.162 126.895 122.820 -0.144 0.000 2.401 123 A HA 0.793 5.113 4.320 -0.000 0.000 0.259 123 A C -0.298 177.272 177.584 -0.023 0.000 1.103 123 A CA -0.137 51.941 52.037 0.067 0.000 0.789 123 A CB 0.522 19.625 19.000 0.172 0.000 1.035 123 A HN 0.860 nan 8.150 nan 0.000 0.491 124 Q N 0.331 120.130 119.800 -0.000 0.000 2.451 124 Q HA 0.653 4.993 4.340 -0.000 0.000 0.281 124 Q C -1.017 174.767 176.000 -0.359 0.000 1.099 124 Q CA -0.939 54.789 55.803 -0.126 0.000 0.806 124 Q CB 2.683 31.516 28.738 0.157 0.000 1.419 124 Q HN 0.874 nan 8.270 nan 0.000 0.427 125 K N -1.814 118.028 120.400 -0.930 0.000 2.756 125 K HA 0.334 4.654 4.320 -0.000 0.000 0.286 125 K C -1.339 174.495 176.600 -1.278 0.000 1.029 125 K CA -0.793 54.859 56.287 -1.059 0.000 0.791 125 K CB -0.032 32.223 32.500 -0.408 0.000 1.481 125 K HN 0.589 nan 8.250 nan 0.000 0.360 126 C N 1.930 120.874 119.300 -0.593 0.000 2.538 126 C HA 0.218 4.678 4.460 -0.000 0.000 0.408 126 C C 1.531 176.421 174.990 -0.165 0.000 1.421 126 C CA 1.152 60.044 59.018 -0.210 0.000 1.642 126 C CB -0.961 26.812 27.740 0.055 0.000 2.553 126 C HN 0.776 nan 8.230 nan 0.000 0.604 127 T N 2.473 116.992 114.554 -0.060 0.000 3.003 127 T HA 0.138 4.488 4.350 -0.000 0.000 0.261 127 T C 0.934 175.677 174.700 0.073 0.000 1.003 127 T CA 0.307 62.420 62.100 0.021 0.000 0.917 127 T CB -0.236 68.606 68.868 -0.044 0.000 1.084 127 T HN 0.962 nan 8.240 nan 0.000 0.522 128 M N 1.253 120.877 119.600 0.040 0.000 2.537 128 M HA -0.223 4.257 4.480 -0.000 0.000 0.205 128 M C 0.016 176.194 176.300 -0.202 0.000 0.450 128 M CA 0.298 55.512 55.300 -0.142 0.000 0.553 128 M CB -2.183 30.212 32.600 -0.343 0.000 2.046 128 M HN 0.680 nan 8.290 nan 0.000 0.797 129 C N -0.616 118.631 119.300 -0.089 0.000 3.139 129 C HA -0.183 4.277 4.460 -0.000 0.000 0.246 129 C C 2.016 176.758 174.990 -0.413 0.000 1.420 129 C CA 0.537 59.433 59.018 -0.204 0.000 2.166 129 C CB -3.024 24.433 27.740 -0.473 0.000 1.420 129 C HN 0.878 nan 8.230 nan 0.000 0.484 130 A N 1.118 123.819 122.820 -0.198 0.000 2.024 130 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 130 A C 2.099 179.451 177.584 -0.388 0.000 1.164 130 A CA 1.967 53.911 52.037 -0.155 0.000 0.643 130 A CB -0.571 18.521 19.000 0.153 0.000 0.806 130 A HN 1.022 nan 8.150 nan 0.000 0.451 131 H N -0.575 117.880 119.070 -1.025 0.000 2.423 131 H HA 0.010 4.566 4.556 -0.000 0.000 0.297 131 H C 1.755 176.643 175.328 -0.733 0.000 1.075 131 H CA 1.490 56.754 56.048 -1.307 0.000 1.342 131 H CB -0.813 27.967 29.762 -1.636 0.000 1.395 131 H HN 0.466 nan 8.280 nan 0.000 0.530 132 L N 0.358 120.765 121.223 -1.359 0.000 2.131 132 L HA -0.008 4.332 4.340 -0.000 0.000 0.206 132 L C 2.728 179.315 176.870 -0.471 0.000 1.087 132 L CA 0.416 54.613 54.840 -1.071 0.000 0.767 132 L CB -0.208 40.920 42.059 -1.551 0.000 0.917 132 L HN 0.138 nan 8.230 nan 0.000 0.441 133 L N -0.522 120.472 121.223 -0.381 0.000 2.291 133 L HA -0.119 4.221 4.340 -0.000 0.000 0.214 133 L C 1.204 178.083 176.870 0.014 0.000 1.120 133 L CA 0.581 55.351 54.840 -0.117 0.000 0.799 133 L CB -0.372 41.578 42.059 -0.182 0.000 0.925 133 L HN 0.212 nan 8.230 nan 0.000 0.446 134 D N -0.911 119.467 120.400 -0.037 0.000 2.339 134 D HA 0.015 4.655 4.640 -0.000 0.000 0.217 134 D C 0.240 176.567 176.300 0.046 0.000 1.050 134 D CA 0.511 54.550 54.000 0.064 0.000 0.856 134 D CB 0.156 41.048 40.800 0.153 0.000 0.922 134 D HN 0.107 nan 8.370 nan 0.000 0.518 135 D N 0.454 120.853 120.400 -0.001 0.000 2.391 135 D HA 0.079 4.719 4.640 -0.000 0.000 0.245 135 D C 0.927 177.269 176.300 0.070 0.000 1.069 135 D CA -0.296 53.721 54.000 0.030 0.000 0.831 135 D CB 1.687 42.481 40.800 -0.010 0.000 1.204 135 D HN -0.256 nan 8.370 nan 0.000 0.503 136 E N 1.442 121.681 120.200 0.065 0.000 2.072 136 E HA -0.090 4.260 4.350 -0.000 0.000 0.191 136 E C 1.679 178.310 176.600 0.051 0.000 0.985 136 E CA 0.724 57.157 56.400 0.055 0.000 0.801 136 E CB 0.052 29.777 29.700 0.042 0.000 0.750 136 E HN 0.415 nan 8.360 nan 0.000 0.452 137 S N 0.460 116.198 115.700 0.063 0.000 2.420 137 S HA -0.167 4.303 4.470 -0.000 0.000 0.237 137 S C 0.731 175.381 174.600 0.083 0.000 1.023 137 S CA 0.437 58.674 58.200 0.062 0.000 0.991 137 S CB -0.319 62.928 63.200 0.078 0.000 0.792 137 S HN 0.441 nan 8.310 nan 0.000 0.488 138 W N 2.961 124.202 121.300 -0.098 0.000 2.081 138 W HA 0.406 5.066 4.660 -0.000 0.000 0.433 138 W C 1.142 177.576 176.519 -0.141 0.000 0.876 138 W CA -0.604 56.654 57.345 -0.146 0.000 1.631 138 W CB -0.354 28.975 29.460 -0.218 0.000 1.757 138 W HN 0.270 nan 8.180 nan 0.000 0.298 139 A N 6.155 128.691 122.820 -0.474 0.000 1.909 139 A HA -0.270 4.050 4.320 -0.000 0.000 0.221 139 A C -0.281 176.951 177.584 -0.586 0.000 1.223 139 A CA 2.041 53.810 52.037 -0.446 0.000 0.658 139 A CB -1.890 16.891 19.000 -0.365 0.000 0.831 139 A HN 0.471 nan 8.150 nan 0.000 0.462 140 P HA -0.149 nan 4.420 nan 0.000 0.217 140 P C 0.073 177.118 177.300 -0.426 0.000 1.148 140 P CA 1.432 64.020 63.100 -0.853 0.000 0.828 140 P CB -0.197 30.625 31.700 -1.464 0.000 0.783 141 K N -1.426 118.772 120.400 -0.336 0.000 3.035 141 K HA -0.196 4.124 4.320 -0.000 0.000 0.262 141 K C 0.275 176.931 176.600 0.092 0.000 1.024 141 K CA 0.669 56.979 56.287 0.038 0.000 0.748 141 K CB -2.015 30.516 32.500 0.053 0.000 1.247 141 K HN 0.417 nan 8.250 nan 0.000 0.482 142 M N -3.799 115.811 119.600 0.018 0.000 2.578 142 M HA 0.556 5.036 4.480 -0.000 0.000 0.276 142 M C -3.035 173.038 176.300 -0.378 0.000 1.245 142 M CA -2.440 52.657 55.300 -0.338 0.000 0.871 142 M CB 2.213 34.705 32.600 -0.181 0.000 1.722 142 M HN -0.342 nan 8.290 nan 0.000 0.473 143 P HA 0.209 nan 4.420 nan 0.000 0.272 143 P C 0.026 177.150 177.300 -0.293 0.000 1.248 143 P CA -0.352 62.424 63.100 -0.540 0.000 0.799 143 P CB 0.467 31.808 31.700 -0.598 0.000 0.997 144 R N 0.127 120.475 120.500 -0.252 0.000 2.075 144 R HA -0.046 4.293 4.340 -0.000 0.000 0.226 144 R C 2.113 178.323 176.300 -0.150 0.000 1.114 144 R CA 1.460 57.477 56.100 -0.137 0.000 0.972 144 R CB -1.811 28.386 30.300 -0.172 0.000 0.869 144 R HN 0.591 nan 8.270 nan 0.000 0.437 145 C N 0.363 119.518 119.300 -0.240 0.000 2.432 145 C HA 0.057 4.517 4.460 -0.000 0.000 0.277 145 C C 2.823 177.437 174.990 -0.626 0.000 1.249 145 C CA 0.336 59.139 59.018 -0.358 0.000 1.725 145 C CB -1.399 26.104 27.740 -0.396 0.000 2.028 145 C HN 0.427 nan 8.230 nan 0.000 0.477 146 A N 0.040 122.410 122.820 -0.749 0.000 1.902 146 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 146 A C 2.247 179.724 177.584 -0.177 0.000 1.181 146 A CA 1.926 53.600 52.037 -0.604 0.000 0.623 146 A CB -1.245 17.559 19.000 -0.326 0.000 0.818 146 A HN 0.857 nan 8.150 nan 0.000 0.443 147 H N -1.061 117.882 119.070 -0.211 0.000 2.462 147 H HA -0.037 4.519 4.556 -0.000 0.000 0.292 147 H C 1.507 176.774 175.328 -0.103 0.000 1.049 147 H CA 1.190 57.175 56.048 -0.106 0.000 1.334 147 H CB 0.159 29.918 29.762 -0.006 0.000 1.404 147 H HN 0.441 nan 8.280 nan 0.000 0.544 148 N N 0.074 118.693 118.700 -0.135 0.000 2.457 148 N HA -0.045 4.695 4.740 -0.000 0.000 0.180 148 N C 0.417 175.836 175.510 -0.152 0.000 1.050 148 N CA 0.049 52.997 53.050 -0.169 0.000 0.906 148 N CB -0.173 38.251 38.487 -0.105 0.000 0.968 148 N HN 0.167 nan 8.380 nan 0.000 0.445 149 C N -0.552 118.673 119.300 -0.125 0.000 2.746 149 C HA 0.275 4.735 4.460 -0.000 0.000 0.403 149 C C 1.783 176.650 174.990 -0.205 0.000 1.270 149 C CA 0.434 59.405 59.018 -0.077 0.000 1.978 149 C CB -0.075 27.687 27.740 0.036 0.000 2.724 149 C HN 0.589 nan 8.230 nan 0.000 0.678 150 G N 0.821 109.503 108.800 -0.197 0.000 4.165 150 G HA2 0.216 4.176 3.960 -0.000 0.000 0.287 150 G HA3 0.216 4.176 3.960 -0.000 0.000 0.287 150 G C 0.533 175.288 174.900 -0.241 0.000 1.019 150 G CA 0.126 45.064 45.100 -0.269 0.000 0.806 150 G HN 0.682 nan 8.290 nan 0.000 0.447 151 S N 0.326 115.910 115.700 -0.193 0.000 2.701 151 S HA 0.235 4.704 4.470 -0.000 0.000 0.242 151 S C 0.446 175.176 174.600 0.217 0.000 1.025 151 S CA -0.626 57.616 58.200 0.069 0.000 1.016 151 S CB -0.046 63.211 63.200 0.096 0.000 0.977 151 S HN 0.399 nan 8.310 nan 0.000 0.546 152 F N 0.331 120.337 119.950 0.093 0.000 3.067 152 F HA -0.228 4.299 4.527 -0.000 0.000 0.279 152 F C 1.135 176.989 175.800 0.090 0.000 0.945 152 F CA -0.111 57.948 58.000 0.098 0.000 0.948 152 F CB -2.361 36.680 39.000 0.069 0.000 0.898 152 F HN 0.104 nan 8.300 nan 0.000 0.746 153 V N -1.917 118.093 119.914 0.160 0.000 2.535 153 V HA -0.124 3.996 4.120 -0.000 0.000 0.246 153 V C 1.004 177.050 176.094 -0.080 0.000 1.045 153 V CA 1.273 63.583 62.300 0.016 0.000 1.058 153 V CB -0.223 31.533 31.823 -0.112 0.000 0.689 153 V HN 0.317 nan 8.190 nan 0.000 0.461 154 Y N 0.099 120.455 120.300 0.093 0.000 2.352 154 Y HA 0.563 5.113 4.550 -0.000 0.000 0.326 154 Y C 0.344 176.324 175.900 0.133 0.000 1.166 154 Y CA -0.866 57.297 58.100 0.105 0.000 1.182 154 Y CB 0.938 39.452 38.460 0.090 0.000 1.216 154 Y HN 0.065 nan 8.280 nan 0.000 0.474 155 E N 2.943 123.328 120.200 0.308 0.000 2.373 155 E HA 0.249 4.599 4.350 -0.000 0.000 0.251 155 E C -2.044 174.733 176.600 0.295 0.000 0.923 155 E CA -0.515 56.032 56.400 0.245 0.000 0.798 155 E CB 0.638 30.427 29.700 0.148 0.000 1.303 155 E HN 0.505 nan 8.360 nan 0.000 0.412 156 F N 6.152 126.190 119.950 0.146 0.000 2.404 156 F HA 0.460 4.987 4.527 -0.000 0.000 0.354 156 F C -1.487 174.397 175.800 0.139 0.000 1.122 156 F CA -0.637 57.442 58.000 0.132 0.000 1.080 156 F CB 0.436 39.485 39.000 0.082 0.000 1.131 156 F HN 0.332 nan 8.300 nan 0.000 0.471 157 L N 3.599 124.616 121.223 -0.343 0.000 2.350 157 L HA 0.613 4.953 4.340 -0.000 0.000 0.260 157 L C -1.132 175.616 176.870 -0.203 0.000 1.015 157 L CA -1.415 53.316 54.840 -0.181 0.000 0.821 157 L CB 1.701 43.736 42.059 -0.040 0.000 1.370 157 L HN 0.495 nan 8.230 nan 0.000 0.416 158 K N 0.344 120.708 120.400 -0.060 0.000 2.575 158 K HA 0.692 5.012 4.320 -0.000 0.000 0.236 158 K C -1.053 175.535 176.600 -0.020 0.000 0.976 158 K CA -0.046 56.205 56.287 -0.060 0.000 0.985 158 K CB 1.255 33.703 32.500 -0.087 0.000 1.198 158 K HN 0.941 nan 8.250 nan 0.000 0.464 159 T N 0.366 114.959 114.554 0.066 0.000 2.647 159 T HA 0.378 4.728 4.350 -0.000 0.000 0.295 159 T C -0.707 174.050 174.700 0.096 0.000 1.126 159 T CA -0.386 61.734 62.100 0.034 0.000 1.040 159 T CB 1.125 69.977 68.868 -0.027 0.000 1.472 159 T HN 0.572 nan 8.240 nan 0.000 0.500 160 T N 0.459 115.028 114.554 0.024 0.000 2.882 160 T HA 0.451 4.801 4.350 -0.000 0.000 0.287 160 T C -1.951 172.758 174.700 0.015 0.000 1.014 160 T CA -1.206 60.916 62.100 0.037 0.000 1.049 160 T CB 0.748 69.615 68.868 -0.002 0.000 1.001 160 T HN 0.315 nan 8.240 nan 0.000 0.525 161 P HA -0.025 nan 4.420 nan 0.000 0.218 161 P C 1.157 178.423 177.300 -0.056 0.000 1.149 161 P CA 0.861 63.991 63.100 0.051 0.000 0.817 161 P CB 0.093 31.855 31.700 0.104 0.000 0.785 162 E N -0.232 119.943 120.200 -0.042 0.000 2.047 162 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 162 E C 2.146 178.688 176.600 -0.096 0.000 0.987 162 E CA 1.493 57.861 56.400 -0.055 0.000 0.799 162 E CB -1.349 28.331 29.700 -0.033 0.000 0.752 162 E HN 0.112 nan 8.360 nan 0.000 0.449 163 A N 0.600 123.354 122.820 -0.111 0.000 1.877 163 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 163 A C 2.196 179.649 177.584 -0.218 0.000 1.186 163 A CA 1.995 53.950 52.037 -0.136 0.000 0.620 163 A CB -0.527 18.402 19.000 -0.118 0.000 0.822 163 A HN 0.258 nan 8.150 nan 0.000 0.443 164 M N 0.251 119.642 119.600 -0.348 0.000 2.117 164 M HA -0.010 4.470 4.480 -0.000 0.000 0.262 164 M C 2.161 178.236 176.300 -0.375 0.000 1.065 164 M CA 1.672 56.661 55.300 -0.518 0.000 1.114 164 M CB -0.756 31.235 32.600 -1.015 0.000 1.361 164 M HN 0.380 nan 8.290 nan 0.000 0.408 165 A N -0.349 122.321 122.820 -0.249 0.000 1.978 165 A HA -0.247 4.073 4.320 -0.000 0.000 0.220 165 A C 2.281 179.782 177.584 -0.139 0.000 1.170 165 A CA 2.156 54.098 52.037 -0.158 0.000 0.636 165 A CB -0.862 18.090 19.000 -0.081 0.000 0.810 165 A HN 0.626 nan 8.150 nan 0.000 0.448 166 K N -0.302 120.017 120.400 -0.134 0.000 2.062 166 K HA -0.127 4.193 4.320 -0.000 0.000 0.205 166 K C 2.160 178.689 176.600 -0.118 0.000 1.051 166 K CA 1.530 57.756 56.287 -0.102 0.000 0.941 166 K CB -0.174 32.276 32.500 -0.085 0.000 0.719 166 K HN 0.445 nan 8.250 nan 0.000 0.440 167 K N 0.440 120.740 120.400 -0.166 0.000 2.002 167 K HA -0.118 4.202 4.320 -0.000 0.000 0.209 167 K C 1.942 178.430 176.600 -0.187 0.000 1.048 167 K CA 1.493 57.676 56.287 -0.172 0.000 0.930 167 K CB -0.083 32.283 32.500 -0.222 0.000 0.714 167 K HN -0.027 nan 8.250 nan 0.000 0.438 168 V N 1.699 121.446 119.914 -0.278 0.000 2.278 168 V HA -0.313 3.807 4.120 -0.000 0.000 0.251 168 V C 2.383 178.409 176.094 -0.112 0.000 1.062 168 V CA 2.423 64.562 62.300 -0.267 0.000 1.038 168 V CB -0.539 31.099 31.823 -0.310 0.000 0.646 168 V HN 0.512 nan 8.190 nan 0.000 0.447 169 E N -0.367 119.781 120.200 -0.087 0.000 2.072 169 E HA -0.219 4.131 4.350 -0.000 0.000 0.190 169 E C 2.214 178.795 176.600 -0.032 0.000 0.982 169 E CA 1.250 57.626 56.400 -0.041 0.000 0.803 169 E CB -0.061 29.618 29.700 -0.035 0.000 0.755 169 E HN 0.714 nan 8.360 nan 0.000 0.453 170 E N 0.298 120.470 120.200 -0.047 0.000 2.077 170 E HA -0.190 4.159 4.350 -0.000 0.000 0.193 170 E C 1.621 178.210 176.600 -0.019 0.000 0.989 170 E CA 1.271 57.652 56.400 -0.032 0.000 0.800 170 E CB 0.026 29.701 29.700 -0.042 0.000 0.746 170 E HN 0.337 nan 8.360 nan 0.000 0.452 171 E N -0.695 119.489 120.200 -0.026 0.000 2.474 171 E HA 0.103 4.453 4.350 -0.000 0.000 0.195 171 E C 0.525 177.141 176.600 0.026 0.000 1.039 171 E CA 0.197 56.597 56.400 0.000 0.000 0.881 171 E CB 0.812 30.506 29.700 -0.009 0.000 0.970 171 E HN 0.315 nan 8.360 nan 0.000 0.486 172 G N 2.193 111.004 108.800 0.019 0.000 2.273 172 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.280 172 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.280 172 G C 0.183 175.132 174.900 0.082 0.000 1.047 172 G CA 0.015 45.145 45.100 0.050 0.000 0.869 172 G HN 0.167 nan 8.290 nan 0.000 0.502 173 L N -0.856 120.400 121.223 0.054 0.000 2.467 173 L HA 0.494 4.834 4.340 -0.000 0.000 0.270 173 L C 0.880 177.876 176.870 0.210 0.000 1.205 173 L CA 0.336 55.244 54.840 0.113 0.000 0.828 173 L CB 0.392 42.443 42.059 -0.013 0.000 1.101 173 L HN 0.388 nan 8.230 nan 0.000 0.479 174 E N 0.309 120.690 120.200 0.303 0.000 2.429 174 E HA 0.608 4.958 4.350 -0.000 0.000 0.276 174 E C -1.402 175.392 176.600 0.323 0.000 0.953 174 E CA -0.790 55.786 56.400 0.294 0.000 0.787 174 E CB 2.753 32.592 29.700 0.232 0.000 1.307 174 E HN 0.375 nan 8.360 nan 0.000 0.458 175 V N -1.870 118.182 119.914 0.230 0.000 3.046 175 V HA 0.618 4.738 4.120 -0.000 0.000 0.316 175 V C -0.197 176.011 176.094 0.191 0.000 1.104 175 V CA -1.033 61.367 62.300 0.167 0.000 1.006 175 V CB 1.243 33.066 31.823 -0.000 0.000 1.058 175 V HN 0.615 nan 8.190 nan 0.000 0.440 176 I N 1.451 122.139 120.570 0.196 0.000 2.575 176 I HA 0.293 4.463 4.170 -0.000 0.000 0.285 176 I C 0.694 176.982 176.117 0.285 0.000 1.085 176 I CA -0.422 61.001 61.300 0.206 0.000 1.403 176 I CB 0.723 38.854 38.000 0.219 0.000 1.409 176 I HN 0.810 nan 8.210 nan 0.000 0.557 177 K N 3.797 124.316 120.400 0.198 0.000 4.040 177 K HA -0.190 4.130 4.320 -0.000 0.000 0.279 177 K C -2.114 174.573 176.600 0.146 0.000 0.890 177 K CA -0.246 56.123 56.287 0.136 0.000 0.782 177 K CB -0.985 31.546 32.500 0.052 0.000 1.613 177 K HN 0.481 nan 8.250 nan 0.000 0.440 178 P HA -0.256 nan 4.420 nan 0.000 0.217 178 P C 1.315 178.666 177.300 0.086 0.000 1.150 178 P CA 1.281 64.450 63.100 0.114 0.000 0.832 178 P CB 0.067 31.831 31.700 0.107 0.000 0.787 179 E N 0.611 120.850 120.200 0.065 0.000 2.339 179 E HA -0.200 4.150 4.350 -0.000 0.000 0.201 179 E C 1.580 178.199 176.600 0.031 0.000 1.015 179 E CA 1.219 57.645 56.400 0.043 0.000 0.841 179 E CB -1.344 28.374 29.700 0.030 0.000 0.754 179 E HN 0.330 nan 8.360 nan 0.000 0.508 180 L N -0.023 121.220 121.223 0.032 0.000 2.395 180 L HA 0.114 4.454 4.340 -0.000 0.000 0.218 180 L C 1.729 178.622 176.870 0.038 0.000 1.130 180 L CA 0.523 55.372 54.840 0.014 0.000 0.826 180 L CB -0.567 41.476 42.059 -0.026 0.000 0.941 180 L HN 0.365 nan 8.230 nan 0.000 0.451 181 G N 0.627 109.463 108.800 0.060 0.000 2.168 181 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.257 181 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.257 181 G C 0.986 175.928 174.900 0.071 0.000 0.997 181 G CA 0.806 45.943 45.100 0.062 0.000 0.708 181 G HN 0.433 nan 8.290 nan 0.000 0.520 182 T N -2.228 112.385 114.554 0.098 0.000 3.023 182 T HA 0.216 4.566 4.350 -0.000 0.000 0.266 182 T C 1.018 175.770 174.700 0.086 0.000 1.093 182 T CA 1.184 63.348 62.100 0.107 0.000 1.129 182 T CB -0.135 68.846 68.868 0.189 0.000 0.899 182 T HN 0.910 nan 8.240 nan 0.000 0.491 183 K N 1.380 121.829 120.400 0.081 0.000 4.361 183 K HA -0.095 4.225 4.320 -0.000 0.000 0.294 183 K C -2.830 173.769 176.600 -0.002 0.000 0.970 183 K CA -0.109 56.210 56.287 0.054 0.000 0.913 183 K CB -1.211 31.333 32.500 0.074 0.000 1.583 183 K HN 0.386 nan 8.250 nan 0.000 0.438 184 P HA -0.036 nan 4.420 nan 0.000 0.272 184 P C 0.212 177.357 177.300 -0.259 0.000 1.223 184 P CA -0.168 62.821 63.100 -0.186 0.000 0.784 184 P CB 0.525 32.057 31.700 -0.280 0.000 0.923 185 R N 0.560 120.960 120.500 -0.167 0.000 2.393 185 R HA 0.244 4.584 4.340 -0.000 0.000 0.244 185 R C -0.617 175.629 176.300 -0.090 0.000 0.920 185 R CA -0.054 56.012 56.100 -0.057 0.000 1.076 185 R CB -0.155 30.112 30.300 -0.055 0.000 1.119 185 R HN 0.138 nan 8.270 nan 0.000 0.524 186 V N 2.329 122.072 119.914 -0.284 0.000 2.370 186 V HA 0.331 4.451 4.120 -0.000 0.000 0.283 186 V C -0.942 174.848 176.094 -0.507 0.000 1.023 186 V CA -0.672 61.485 62.300 -0.239 0.000 0.857 186 V CB 0.622 32.342 31.823 -0.172 0.000 0.985 186 V HN 0.086 nan 8.190 nan 0.000 0.443 187 Y N 3.640 123.788 120.300 -0.253 0.000 2.567 187 Y HA 0.692 5.242 4.550 -0.000 0.000 0.333 187 Y C -0.586 174.992 175.900 -0.537 0.000 1.106 187 Y CA -0.887 57.060 58.100 -0.254 0.000 1.157 187 Y CB 1.629 40.045 38.460 -0.072 0.000 1.277 187 Y HN 0.496 nan 8.280 nan 0.000 0.490 188 Y N 0.437 120.853 120.300 0.193 0.000 2.391 188 Y HA 0.405 4.955 4.550 -0.000 0.000 0.341 188 Y C -0.322 175.640 175.900 0.104 0.000 0.965 188 Y CA -1.379 56.778 58.100 0.095 0.000 1.067 188 Y CB 1.967 40.451 38.460 0.040 0.000 1.199 188 Y HN 0.345 nan 8.280 nan 0.000 0.450 189 K N 2.815 123.338 120.400 0.205 0.000 2.159 189 K HA 0.322 4.642 4.320 -0.000 0.000 0.266 189 K C -0.169 176.514 176.600 0.139 0.000 0.975 189 K CA -0.287 56.092 56.287 0.152 0.000 0.865 189 K CB 0.477 33.038 32.500 0.101 0.000 1.087 189 K HN 0.822 nan 8.250 nan 0.000 0.446 190 N N 2.795 121.592 118.700 0.161 0.000 2.754 190 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 190 N C 0.445 175.878 175.510 -0.128 0.000 1.093 190 N CA 0.436 53.526 53.050 0.067 0.000 0.699 190 N CB -0.916 37.555 38.487 -0.026 0.000 1.016 190 N HN 0.541 nan 8.380 nan 0.000 0.552 191 L N 0.662 121.932 121.223 0.077 0.000 2.265 191 L HA -0.123 4.217 4.340 -0.000 0.000 0.215 191 L C 2.219 179.115 176.870 0.043 0.000 1.117 191 L CA 1.670 56.547 54.840 0.061 0.000 0.782 191 L CB -0.746 41.397 42.059 0.141 0.000 0.914 191 L HN 0.454 nan 8.230 nan 0.000 0.441 192 Y N -2.136 118.233 120.300 0.116 0.000 2.403 192 Y HA -0.093 4.456 4.550 -0.000 0.000 0.291 192 Y C 2.216 178.173 175.900 0.096 0.000 1.143 192 Y CA 0.671 58.831 58.100 0.100 0.000 1.257 192 Y CB -0.877 37.637 38.460 0.089 0.000 0.984 192 Y HN -0.017 nan 8.280 nan 0.000 0.550 193 R N -0.223 119.895 120.500 -0.637 0.000 2.120 193 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 193 R C 1.846 178.090 176.300 -0.092 0.000 1.123 193 R CA 1.435 57.316 56.100 -0.366 0.000 0.975 193 R CB -0.967 29.086 30.300 -0.412 0.000 0.866 193 R HN 0.536 nan 8.270 nan 0.000 0.446 194 F N 1.123 120.973 119.950 -0.166 0.000 2.383 194 F HA 0.071 4.598 4.527 -0.000 0.000 0.287 194 F C 1.734 177.495 175.800 -0.065 0.000 1.069 194 F CA 0.763 58.693 58.000 -0.116 0.000 1.402 194 F CB 0.356 39.271 39.000 -0.141 0.000 1.116 194 F HN -0.075 nan 8.300 nan 0.000 0.549 195 E N -0.165 120.117 120.200 0.136 0.000 2.447 195 E HA 0.023 4.373 4.350 -0.000 0.000 0.195 195 E C 0.228 176.856 176.600 0.045 0.000 1.028 195 E CA 0.215 56.668 56.400 0.089 0.000 0.876 195 E CB 0.340 30.131 29.700 0.151 0.000 0.885 195 E HN 0.117 nan 8.360 nan 0.000 0.500 196 K N 0.622 121.064 120.400 0.072 0.000 2.303 196 K HA 0.405 4.725 4.320 -0.000 0.000 0.233 196 K C -0.072 176.556 176.600 0.047 0.000 1.046 196 K CA -0.673 55.668 56.287 0.091 0.000 0.895 196 K CB 0.852 33.468 32.500 0.193 0.000 1.220 196 K HN -0.115 nan 8.250 nan 0.000 0.470 197 N N -0.070 118.654 118.700 0.040 0.000 2.469 197 N HA 0.424 5.164 4.740 -0.000 0.000 0.286 197 N C -1.081 174.451 175.510 0.037 0.000 1.275 197 N CA -0.431 52.591 53.050 -0.047 0.000 0.790 197 N CB 1.759 40.161 38.487 -0.140 0.000 1.446 197 N HN 0.462 nan 8.380 nan 0.000 0.501 198 Y N -2.619 117.663 120.300 -0.030 0.000 2.638 198 Y HA 0.771 5.320 4.550 -0.000 0.000 0.339 198 Y C -1.072 174.794 175.900 -0.056 0.000 1.084 198 Y CA -1.185 56.900 58.100 -0.025 0.000 1.068 198 Y CB 0.744 39.198 38.460 -0.010 0.000 1.294 198 Y HN 0.167 nan 8.280 nan 0.000 0.480 199 V N 1.465 121.535 119.914 0.259 0.000 2.656 199 V HA 0.806 4.926 4.120 -0.000 0.000 0.307 199 V C -0.975 175.194 176.094 0.125 0.000 1.051 199 V CA 0.181 62.578 62.300 0.160 0.000 0.893 199 V CB 1.642 33.558 31.823 0.155 0.000 0.999 199 V HN 1.198 nan 8.190 nan 0.000 0.426 200 T N 4.179 118.701 114.554 -0.052 0.000 2.816 200 T HA 0.943 5.293 4.350 -0.000 0.000 0.299 200 T C -0.849 173.493 174.700 -0.597 0.000 1.230 200 T CA 0.303 62.097 62.100 -0.510 0.000 1.007 200 T CB 1.772 70.416 68.868 -0.373 0.000 1.289 200 T HN 1.940 nan 8.240 nan 0.000 0.508 201 A N 0.017 122.260 122.820 -0.962 0.000 2.456 201 A HA 0.792 5.112 4.320 -0.000 0.000 0.294 201 A C -0.723 176.540 177.584 -0.534 0.000 1.057 201 A CA -0.272 51.412 52.037 -0.587 0.000 0.623 201 A CB 0.509 19.360 19.000 -0.248 0.000 1.338 201 A HN 1.438 nan 8.150 nan 0.000 0.464 202 G N -0.129 108.485 108.800 -0.311 0.000 2.666 202 G HA2 0.624 4.584 3.960 -0.000 0.000 0.303 202 G HA3 0.624 4.584 3.960 -0.000 0.000 0.303 202 G C -1.292 173.655 174.900 0.080 0.000 1.412 202 G CA -0.369 44.640 45.100 -0.151 0.000 0.979 202 G HN 0.565 nan 8.290 nan 0.000 0.507 203 I N 1.478 122.146 120.570 0.164 0.000 2.428 203 I HA 0.504 4.674 4.170 -0.000 0.000 0.296 203 I C 0.037 176.275 176.117 0.201 0.000 0.985 203 I CA -0.579 60.821 61.300 0.167 0.000 1.260 203 I CB 1.685 39.795 38.000 0.185 0.000 1.389 203 I HN 0.229 nan 8.210 nan 0.000 0.484 204 L N 5.889 127.187 121.223 0.125 0.000 2.410 204 L HA 0.641 4.981 4.340 -0.000 0.000 0.270 204 L C -1.090 175.790 176.870 0.017 0.000 0.983 204 L CA -0.867 54.034 54.840 0.101 0.000 0.822 204 L CB 2.086 44.172 42.059 0.044 0.000 1.285 204 L HN 0.169 nan 8.230 nan 0.000 0.409 205 V N 2.791 122.728 119.914 0.038 0.000 2.326 205 V HA 0.268 4.388 4.120 -0.000 0.000 0.281 205 V C -0.016 176.082 176.094 0.006 0.000 1.015 205 V CA -0.305 61.957 62.300 -0.063 0.000 0.823 205 V CB 1.097 32.771 31.823 -0.249 0.000 1.009 205 V HN 0.906 nan 8.190 nan 0.000 0.436 206 Q N 3.603 123.392 119.800 -0.019 0.000 2.460 206 Q HA -0.245 4.095 4.340 -0.000 0.000 0.311 206 Q C 1.234 177.234 176.000 -0.001 0.000 1.396 206 Q CA 0.775 56.574 55.803 -0.007 0.000 0.838 206 Q CB -1.289 27.452 28.738 0.006 0.000 1.140 206 Q HN 1.555 nan 8.270 nan 0.000 0.415 207 G N -0.861 107.928 108.800 -0.018 0.000 2.205 207 G HA2 -0.272 3.687 3.960 -0.000 0.000 0.261 207 G HA3 -0.272 3.687 3.960 -0.000 0.000 0.261 207 G C -0.183 174.705 174.900 -0.019 0.000 0.980 207 G CA 0.425 45.504 45.100 -0.035 0.000 0.632 207 G HN 0.468 nan 8.290 nan 0.000 0.533 208 D N -0.541 119.878 120.400 0.031 0.000 2.527 208 D HA 0.445 5.085 4.640 -0.000 0.000 0.233 208 D C 0.357 176.730 176.300 0.122 0.000 1.063 208 D CA -0.327 53.711 54.000 0.062 0.000 0.880 208 D CB 1.477 42.319 40.800 0.069 0.000 1.457 208 D HN 0.127 nan 8.370 nan 0.000 0.475 209 C N 1.888 121.264 119.300 0.127 0.000 2.601 209 C HA 0.002 4.461 4.460 -0.000 0.000 0.405 209 C C 0.518 175.614 174.990 0.177 0.000 1.441 209 C CA -0.266 58.854 59.018 0.170 0.000 1.555 209 C CB -1.998 25.836 27.740 0.157 0.000 2.450 209 C HN 0.340 nan 8.230 nan 0.000 0.614 210 F N 3.921 123.910 119.950 0.066 0.000 2.404 210 F HA 0.296 4.823 4.527 -0.000 0.000 0.358 210 F C 0.563 176.400 175.800 0.061 0.000 1.120 210 F CA -0.135 57.898 58.000 0.054 0.000 1.144 210 F CB 0.239 39.268 39.000 0.048 0.000 1.133 210 F HN 0.643 nan 8.300 nan 0.000 0.495 211 E N 3.505 123.429 120.200 -0.460 0.000 2.277 211 E HA 0.450 4.800 4.350 -0.000 0.000 0.274 211 E C 0.847 177.198 176.600 -0.416 0.000 1.022 211 E CA 0.360 56.588 56.400 -0.288 0.000 0.853 211 E CB 1.100 30.690 29.700 -0.183 0.000 1.086 211 E HN 0.945 nan 8.360 nan 0.000 0.397 212 G N 2.295 111.018 108.800 -0.128 0.000 2.176 212 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.253 212 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.253 212 G C 0.311 175.272 174.900 0.101 0.000 0.979 212 G CA 0.074 45.145 45.100 -0.049 0.000 0.641 212 G HN 0.831 nan 8.290 nan 0.000 0.530 213 A N 0.347 123.306 122.820 0.232 0.000 2.540 213 A HA 0.489 4.809 4.320 -0.000 0.000 0.239 213 A C 0.671 178.354 177.584 0.163 0.000 1.061 213 A CA 0.752 52.989 52.037 0.332 0.000 0.758 213 A CB 0.210 19.441 19.000 0.385 0.000 0.991 213 A HN 0.455 nan 8.150 nan 0.000 0.502 214 K N 1.787 122.262 120.400 0.125 0.000 2.276 214 K HA 0.457 4.777 4.320 -0.000 0.000 0.285 214 K C -0.965 175.652 176.600 0.029 0.000 1.062 214 K CA -0.265 56.065 56.287 0.072 0.000 0.918 214 K CB 1.221 33.760 32.500 0.064 0.000 1.055 214 K HN 0.439 nan 8.250 nan 0.000 0.477 215 V N 3.144 123.058 119.914 0.001 0.000 2.628 215 V HA 0.454 4.574 4.120 -0.000 0.000 0.306 215 V C -0.361 175.761 176.094 0.046 0.000 1.045 215 V CA -0.997 61.257 62.300 -0.078 0.000 0.905 215 V CB 1.949 33.522 31.823 -0.418 0.000 0.997 215 V HN 0.407 nan 8.190 nan 0.000 0.436 216 V N 4.865 124.784 119.914 0.008 0.000 2.686 216 V HA 0.477 4.597 4.120 -0.000 0.000 0.306 216 V C -0.879 175.156 176.094 -0.099 0.000 1.065 216 V CA -0.555 61.715 62.300 -0.049 0.000 0.894 216 V CB 1.971 33.769 31.823 -0.041 0.000 1.004 216 V HN 0.685 nan 8.190 nan 0.000 0.424 217 L N 5.692 126.719 121.223 -0.327 0.000 2.282 217 L HA 0.631 4.970 4.340 -0.000 0.000 0.288 217 L C -0.240 176.564 176.870 -0.111 0.000 1.033 217 L CA 0.226 54.910 54.840 -0.259 0.000 0.807 217 L CB 0.955 42.617 42.059 -0.663 0.000 1.209 217 L HN 0.612 nan 8.230 nan 0.000 0.423 218 K N 2.654 123.057 120.400 0.005 0.000 2.328 218 K HA 0.756 5.076 4.320 -0.000 0.000 0.246 218 K C -1.054 175.538 176.600 -0.014 0.000 0.955 218 K CA -0.747 55.534 56.287 -0.011 0.000 0.817 218 K CB 2.095 34.580 32.500 -0.025 0.000 1.208 218 K HN 0.655 nan 8.250 nan 0.000 0.432 219 S N -0.271 115.369 115.700 -0.101 0.000 2.614 219 S HA 0.583 5.053 4.470 -0.000 0.000 0.288 219 S C 0.685 175.188 174.600 -0.162 0.000 1.137 219 S CA -0.009 58.045 58.200 -0.243 0.000 0.992 219 S CB 1.462 64.427 63.200 -0.392 0.000 1.026 219 S HN 0.937 nan 8.310 nan 0.000 0.486 220 G N 2.532 111.242 108.800 -0.149 0.000 2.507 220 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.240 220 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.240 220 G C 1.018 175.876 174.900 -0.070 0.000 1.119 220 G CA 0.846 45.886 45.100 -0.100 0.000 0.664 220 G HN 2.295 nan 8.290 nan 0.000 0.516 221 G N -0.735 108.026 108.800 -0.065 0.000 3.655 221 G HA2 0.220 4.179 3.960 -0.000 0.000 0.219 221 G HA3 0.220 4.179 3.960 -0.000 0.000 0.219 221 G C 0.193 175.067 174.900 -0.043 0.000 0.933 221 G CA 0.758 45.830 45.100 -0.047 0.000 0.856 221 G HN 1.418 nan 8.290 nan 0.000 0.523 222 K N 1.333 121.704 120.400 -0.049 0.000 2.110 222 K HA 0.676 4.996 4.320 -0.000 0.000 0.263 222 K C -0.261 176.309 176.600 -0.050 0.000 0.975 222 K CA -0.681 55.579 56.287 -0.044 0.000 0.895 222 K CB 2.294 34.770 32.500 -0.041 0.000 1.060 222 K HN 0.120 nan 8.250 nan 0.000 0.448 223 E N 1.786 121.957 120.200 -0.048 0.000 2.452 223 E HA -0.058 4.292 4.350 -0.000 0.000 0.261 223 E C -0.116 176.444 176.600 -0.068 0.000 0.987 223 E CA -0.175 56.188 56.400 -0.062 0.000 0.926 223 E CB 0.742 30.407 29.700 -0.059 0.000 0.934 223 E HN 0.542 nan 8.360 nan 0.000 0.452 224 V N 3.161 123.020 119.914 -0.091 0.000 3.307 224 V HA 0.372 4.492 4.120 -0.000 0.000 0.244 224 V C 0.301 176.313 176.094 -0.137 0.000 1.196 224 V CA 0.770 63.023 62.300 -0.080 0.000 1.132 224 V CB 0.423 32.234 31.823 -0.019 0.000 0.875 224 V HN 0.747 nan 8.190 nan 0.000 0.468 225 A N -0.065 122.605 122.820 -0.251 0.000 2.586 225 A HA 0.840 5.160 4.320 -0.000 0.000 0.290 225 A C -0.793 176.559 177.584 -0.387 0.000 1.086 225 A CA 0.276 52.122 52.037 -0.318 0.000 0.665 225 A CB 1.605 20.343 19.000 -0.436 0.000 1.279 225 A HN 0.648 nan 8.150 nan 0.000 0.423 226 S N -0.945 114.644 115.700 -0.185 0.000 2.567 226 S HA 1.016 5.486 4.470 -0.000 0.000 0.270 226 S C -0.589 174.140 174.600 0.215 0.000 1.152 226 S CA 0.141 58.344 58.200 0.004 0.000 0.835 226 S CB 1.030 64.225 63.200 -0.009 0.000 1.115 226 S HN 2.746 nan 8.310 nan 0.000 0.459 227 A N 0.756 123.730 122.820 0.257 0.000 2.515 227 A HA 0.767 5.087 4.320 -0.000 0.000 0.292 227 A C -1.868 175.794 177.584 0.129 0.000 1.065 227 A CA -0.881 51.277 52.037 0.202 0.000 0.641 227 A CB 0.763 19.925 19.000 0.270 0.000 1.306 227 A HN 0.842 nan 8.150 nan 0.000 0.441 228 E N 0.771 121.033 120.200 0.104 0.000 2.195 228 E HA 0.528 4.878 4.350 -0.000 0.000 0.271 228 E C -0.410 176.249 176.600 0.099 0.000 0.923 228 E CA -0.590 55.864 56.400 0.089 0.000 0.790 228 E CB 1.864 31.605 29.700 0.068 0.000 1.155 228 E HN 0.784 nan 8.360 nan 0.000 0.402 229 T N 0.572 115.197 114.554 0.118 0.000 2.930 229 T HA 0.056 4.406 4.350 -0.000 0.000 0.306 229 T C 0.466 175.207 174.700 0.068 0.000 1.045 229 T CA -0.902 61.275 62.100 0.128 0.000 1.134 229 T CB 0.314 69.289 68.868 0.179 0.000 0.961 229 T HN 0.487 nan 8.240 nan 0.000 0.545 230 N N 1.844 120.571 118.700 0.046 0.000 2.332 230 N HA 0.120 4.860 4.740 -0.000 0.000 0.282 230 N C 0.756 176.273 175.510 0.012 0.000 1.288 230 N CA -1.058 52.015 53.050 0.039 0.000 0.949 230 N CB -0.365 38.128 38.487 0.011 0.000 1.108 230 N HN 0.735 nan 8.380 nan 0.000 0.542 231 F N -3.430 116.460 119.950 -0.101 0.000 2.771 231 F HA 0.327 4.854 4.527 -0.000 0.000 0.299 231 F C 0.690 176.316 175.800 -0.290 0.000 1.177 231 F CA -0.110 57.756 58.000 -0.224 0.000 1.450 231 F CB -0.585 38.226 39.000 -0.314 0.000 1.114 231 F HN 0.239 nan 8.300 nan 0.000 0.587 232 F N 0.883 120.564 119.950 -0.448 0.000 2.678 232 F HA 0.407 4.934 4.527 -0.000 0.000 0.305 232 F C 1.820 177.556 175.800 -0.107 0.000 1.090 232 F CA 0.225 58.032 58.000 -0.322 0.000 1.272 232 F CB 0.554 39.276 39.000 -0.463 0.000 1.060 232 F HN 0.166 nan 8.300 nan 0.000 0.576 233 G N 1.250 110.098 108.800 0.081 0.000 2.160 233 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.251 233 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.251 233 G C -0.115 174.846 174.900 0.103 0.000 1.008 233 G CA -0.081 45.100 45.100 0.135 0.000 0.724 233 G HN 0.411 nan 8.290 nan 0.000 0.514 234 E N -0.895 119.318 120.200 0.022 0.000 2.212 234 E HA 0.742 5.092 4.350 -0.000 0.000 0.270 234 E C -0.153 176.412 176.600 -0.059 0.000 0.956 234 E CA -0.849 55.483 56.400 -0.114 0.000 0.825 234 E CB 1.386 30.948 29.700 -0.229 0.000 1.167 234 E HN 0.536 nan 8.360 nan 0.000 0.400 235 F N -0.839 118.985 119.950 -0.211 0.000 2.626 235 F HA 0.680 5.207 4.527 -0.000 0.000 0.311 235 F C -1.083 174.451 175.800 -0.445 0.000 1.088 235 F CA -1.175 56.630 58.000 -0.325 0.000 0.949 235 F CB 1.613 40.375 39.000 -0.398 0.000 1.322 235 F HN 0.199 nan 8.300 nan 0.000 0.461 236 K N 2.738 122.912 120.400 -0.377 0.000 2.615 236 K HA 0.449 4.769 4.320 -0.000 0.000 0.249 236 K C -2.370 174.115 176.600 -0.192 0.000 0.977 236 K CA -0.453 55.603 56.287 -0.386 0.000 0.833 236 K CB 1.202 33.483 32.500 -0.364 0.000 1.208 236 K HN 0.790 nan 8.250 nan 0.000 0.443 237 F N 3.492 123.525 119.950 0.139 0.000 2.309 237 F HA 0.198 4.725 4.527 -0.000 0.000 0.366 237 F C 0.809 176.661 175.800 0.087 0.000 1.104 237 F CA -0.904 57.156 58.000 0.099 0.000 1.179 237 F CB 0.778 39.839 39.000 0.101 0.000 1.437 237 F HN 0.482 nan 8.300 nan 0.000 0.528 238 D N 1.824 122.365 120.400 0.235 0.000 2.440 238 D HA 0.402 5.042 4.640 -0.000 0.000 0.269 238 D C 0.556 176.927 176.300 0.118 0.000 1.249 238 D CA 0.508 54.644 54.000 0.226 0.000 1.055 238 D CB 1.220 42.172 40.800 0.254 0.000 1.104 238 D HN 0.587 nan 8.370 nan 0.000 0.561 239 A N -0.039 122.880 122.820 0.164 0.000 2.687 239 A HA -0.193 4.127 4.320 -0.000 0.000 0.299 239 A C -0.250 177.380 177.584 0.076 0.000 1.497 239 A CA 0.663 52.754 52.037 0.090 0.000 0.751 239 A CB -2.196 16.697 19.000 -0.177 0.000 1.048 239 A HN 0.348 nan 8.150 nan 0.000 0.464 240 L N 0.848 122.118 121.223 0.079 0.000 2.282 240 L HA 0.395 4.735 4.340 -0.000 0.000 0.288 240 L C 0.350 177.281 176.870 0.101 0.000 1.033 240 L CA -0.998 53.872 54.840 0.051 0.000 0.807 240 L CB 1.095 43.064 42.059 -0.150 0.000 1.209 240 L HN 0.328 nan 8.230 nan 0.000 0.423 241 D N 1.763 122.266 120.400 0.172 0.000 2.384 241 D HA 0.083 4.723 4.640 -0.000 0.000 0.244 241 D C -0.060 176.351 176.300 0.186 0.000 1.251 241 D CA -0.128 53.960 54.000 0.147 0.000 0.961 241 D CB 0.709 41.585 40.800 0.127 0.000 1.116 241 D HN 0.388 nan 8.370 nan 0.000 0.484 242 N N -0.277 118.498 118.700 0.125 0.000 2.513 242 N HA 0.452 5.192 4.740 -0.000 0.000 0.268 242 N C 0.495 176.092 175.510 0.145 0.000 1.180 242 N CA 0.188 53.312 53.050 0.124 0.000 0.948 242 N CB 1.399 39.923 38.487 0.063 0.000 1.083 242 N HN 0.576 nan 8.380 nan 0.000 0.455 243 G N 0.171 109.087 108.800 0.194 0.000 2.333 243 G HA2 0.079 4.039 3.960 -0.000 0.000 0.288 243 G HA3 0.079 4.039 3.960 -0.000 0.000 0.288 243 G C -1.781 173.207 174.900 0.146 0.000 1.286 243 G CA -0.739 44.415 45.100 0.089 0.000 0.865 243 G HN 0.499 nan 8.290 nan 0.000 0.506 244 E N -0.568 119.607 120.200 -0.042 0.000 2.179 244 E HA 0.693 5.043 4.350 -0.000 0.000 0.275 244 E C -1.349 175.174 176.600 -0.128 0.000 0.945 244 E CA -0.684 55.736 56.400 0.033 0.000 0.792 244 E CB 1.209 30.904 29.700 -0.009 0.000 1.125 244 E HN 0.418 nan 8.360 nan 0.000 0.397 245 Y N 0.782 121.091 120.300 0.016 0.000 2.634 245 Y HA 0.446 4.996 4.550 -0.000 0.000 0.340 245 Y C -0.260 175.653 175.900 0.021 0.000 1.058 245 Y CA -0.953 57.157 58.100 0.017 0.000 1.081 245 Y CB 2.545 41.027 38.460 0.036 0.000 1.295 245 Y HN 0.339 nan 8.280 nan 0.000 0.487 246 T N 1.640 116.300 114.554 0.177 0.000 2.881 246 T HA 0.505 4.855 4.350 -0.000 0.000 0.291 246 T C -1.275 173.486 174.700 0.103 0.000 0.990 246 T CA -0.595 61.565 62.100 0.100 0.000 0.976 246 T CB 1.004 69.892 68.868 0.033 0.000 0.970 246 T HN 0.317 nan 8.240 nan 0.000 0.438 247 V N 4.228 124.211 119.914 0.114 0.000 2.383 247 V HA 0.395 4.515 4.120 -0.000 0.000 0.275 247 V C 0.121 176.252 176.094 0.062 0.000 1.036 247 V CA -0.613 61.759 62.300 0.120 0.000 0.889 247 V CB 1.239 33.187 31.823 0.208 0.000 0.985 247 V HN 0.820 nan 8.190 nan 0.000 0.459 248 E N 5.291 125.509 120.200 0.030 0.000 2.176 248 E HA 0.634 4.984 4.350 -0.000 0.000 0.267 248 E C -1.126 175.489 176.600 0.024 0.000 0.893 248 E CA -0.513 55.899 56.400 0.020 0.000 0.761 248 E CB 2.602 32.303 29.700 0.001 0.000 1.133 248 E HN 0.536 nan 8.360 nan 0.000 0.409 249 I N 1.888 122.503 120.570 0.075 0.000 2.569 249 I HA 0.324 4.494 4.170 -0.000 0.000 0.296 249 I C -0.644 175.518 176.117 0.074 0.000 1.028 249 I CA -0.649 60.694 61.300 0.071 0.000 1.082 249 I CB 1.913 39.990 38.000 0.128 0.000 1.264 249 I HN 0.434 nan 8.210 nan 0.000 0.429 250 D N 5.269 125.701 120.400 0.052 0.000 2.788 250 D HA 0.684 5.324 4.640 -0.000 0.000 0.247 250 D C -1.650 174.677 176.300 0.045 0.000 1.236 250 D CA -0.219 53.806 54.000 0.041 0.000 0.898 250 D CB 2.394 43.218 40.800 0.039 0.000 1.401 250 D HN 0.677 nan 8.370 nan 0.000 0.549 251 A N 3.483 126.285 122.820 -0.031 0.000 2.488 251 A HA 0.452 4.772 4.320 -0.000 0.000 0.295 251 A C -0.043 177.384 177.584 -0.261 0.000 1.045 251 A CA -0.459 51.500 52.037 -0.131 0.000 0.703 251 A CB 1.292 20.061 19.000 -0.384 0.000 1.271 251 A HN 0.582 nan 8.150 nan 0.000 0.400 252 D N 1.347 121.662 120.400 -0.142 0.000 2.772 252 D HA -0.196 4.444 4.640 -0.000 0.000 0.233 252 D C 1.233 177.498 176.300 -0.057 0.000 1.143 252 D CA 2.671 56.613 54.000 -0.096 0.000 0.700 252 D CB -0.914 39.744 40.800 -0.237 0.000 1.076 252 D HN 2.244 nan 8.370 nan 0.000 0.430 253 G N -0.107 108.681 108.800 -0.021 0.000 2.196 253 G HA2 -0.366 3.593 3.960 -0.000 0.000 0.268 253 G HA3 -0.366 3.593 3.960 -0.000 0.000 0.268 253 G C 0.328 175.216 174.900 -0.019 0.000 0.975 253 G CA 1.050 46.144 45.100 -0.009 0.000 0.648 253 G HN 0.473 nan 8.290 nan 0.000 0.538 254 K N 1.103 121.475 120.400 -0.046 0.000 2.235 254 K HA 0.552 4.872 4.320 -0.000 0.000 0.266 254 K C 0.448 177.045 176.600 -0.005 0.000 0.980 254 K CA 0.117 56.384 56.287 -0.033 0.000 0.849 254 K CB 1.449 33.909 32.500 -0.067 0.000 1.098 254 K HN 0.348 nan 8.250 nan 0.000 0.445 255 S N 2.095 117.814 115.700 0.032 0.000 2.690 255 S HA 0.530 5.000 4.470 -0.000 0.000 0.291 255 S C -1.007 173.685 174.600 0.154 0.000 1.138 255 S CA -0.695 57.544 58.200 0.066 0.000 1.013 255 S CB 0.961 64.183 63.200 0.038 0.000 1.053 255 S HN 0.612 nan 8.310 nan 0.000 0.539 256 Y N 0.198 120.496 120.300 -0.004 0.000 2.521 256 Y HA 0.525 5.074 4.550 -0.000 0.000 0.332 256 Y C -1.142 174.768 175.900 0.016 0.000 1.121 256 Y CA -0.088 58.018 58.100 0.010 0.000 1.037 256 Y CB 1.644 40.116 38.460 0.019 0.000 1.330 256 Y HN 1.250 nan 8.280 nan 0.000 0.452 257 S N 3.558 118.911 115.700 -0.579 0.000 2.550 257 S HA 0.804 5.274 4.470 -0.000 0.000 0.270 257 S C -1.905 172.410 174.600 -0.474 0.000 1.145 257 S CA -0.604 57.389 58.200 -0.345 0.000 0.852 257 S CB 2.716 65.819 63.200 -0.163 0.000 1.119 257 S HN 0.741 nan 8.310 nan 0.000 0.465 258 D N -0.030 120.253 120.400 -0.194 0.000 2.653 258 D HA 0.579 5.219 4.640 -0.000 0.000 0.258 258 D C -1.028 175.277 176.300 0.008 0.000 1.252 258 D CA -0.096 53.840 54.000 -0.106 0.000 0.777 258 D CB 1.998 42.767 40.800 -0.050 0.000 1.339 258 D HN 0.856 nan 8.370 nan 0.000 0.422 259 T N -1.431 113.139 114.554 0.027 0.000 2.929 259 T HA 0.675 5.025 4.350 -0.000 0.000 0.284 259 T C -0.737 174.019 174.700 0.092 0.000 1.014 259 T CA -0.744 61.394 62.100 0.062 0.000 1.051 259 T CB 1.428 70.319 68.868 0.039 0.000 1.028 259 T HN 0.347 nan 8.240 nan 0.000 0.485 260 V N 2.721 122.713 119.914 0.131 0.000 2.569 260 V HA 0.567 4.687 4.120 -0.000 0.000 0.301 260 V C -1.060 175.127 176.094 0.155 0.000 1.044 260 V CA -0.715 61.660 62.300 0.126 0.000 0.874 260 V CB 1.781 33.679 31.823 0.124 0.000 1.002 260 V HN 0.966 nan 8.190 nan 0.000 0.424 261 V N 8.079 128.053 119.914 0.100 0.000 2.383 261 V HA 0.481 4.601 4.120 -0.000 0.000 0.275 261 V C 0.029 176.165 176.094 0.071 0.000 1.036 261 V CA -0.490 61.871 62.300 0.102 0.000 0.889 261 V CB 1.421 33.279 31.823 0.058 0.000 0.985 261 V HN 0.658 nan 8.190 nan 0.000 0.459 262 I N 4.347 124.982 120.570 0.108 0.000 2.347 262 I HA 0.301 4.471 4.170 -0.000 0.000 0.283 262 I C -0.106 176.036 176.117 0.042 0.000 1.058 262 I CA -0.015 61.308 61.300 0.039 0.000 1.202 262 I CB 0.993 39.007 38.000 0.022 0.000 1.386 262 I HN 0.655 nan 8.210 nan 0.000 0.475 263 D N 6.195 126.597 120.400 0.004 0.000 2.483 263 D HA 0.184 4.824 4.640 -0.000 0.000 0.281 263 D C 0.107 176.393 176.300 -0.024 0.000 1.174 263 D CA -0.129 53.871 54.000 0.001 0.000 0.938 263 D CB 0.275 41.076 40.800 0.001 0.000 1.002 263 D HN 0.362 nan 8.370 nan 0.000 0.501 264 D N 1.622 122.005 120.400 -0.028 0.000 2.911 264 D HA -0.206 4.434 4.640 -0.000 0.000 0.227 264 D C -0.508 175.740 176.300 -0.087 0.000 1.164 264 D CA 0.983 54.953 54.000 -0.050 0.000 0.782 264 D CB -0.459 40.317 40.800 -0.040 0.000 1.094 264 D HN 0.555 nan 8.370 nan 0.000 0.425 265 K N -0.458 119.879 120.400 -0.105 0.000 2.523 265 K HA 0.453 4.773 4.320 -0.000 0.000 0.257 265 K C -0.707 175.757 176.600 -0.226 0.000 0.932 265 K CA -0.614 55.582 56.287 -0.153 0.000 0.812 265 K CB 2.062 34.492 32.500 -0.115 0.000 1.326 265 K HN -0.204 nan 8.250 nan 0.000 0.433 266 S N 1.266 116.746 115.700 -0.367 0.000 2.525 266 S HA 0.393 4.863 4.470 -0.000 0.000 0.278 266 S C -0.274 174.060 174.600 -0.443 0.000 1.234 266 S CA -0.798 57.023 58.200 -0.632 0.000 1.058 266 S CB 1.147 63.497 63.200 -1.418 0.000 0.983 266 S HN 0.264 nan 8.310 nan 0.000 0.495 267 V N 2.531 122.251 119.914 -0.323 0.000 2.547 267 V HA 0.450 4.570 4.120 -0.000 0.000 0.299 267 V C -0.443 175.592 176.094 -0.099 0.000 1.040 267 V CA -0.789 61.416 62.300 -0.159 0.000 0.913 267 V CB 1.965 33.742 31.823 -0.077 0.000 0.992 267 V HN 0.871 nan 8.190 nan 0.000 0.449 268 D N 2.794 123.146 120.400 -0.080 0.000 2.481 268 D HA 0.392 5.032 4.640 -0.000 0.000 0.246 268 D C 0.521 176.773 176.300 -0.079 0.000 1.109 268 D CA -0.406 53.539 54.000 -0.092 0.000 0.845 268 D CB 1.511 42.242 40.800 -0.115 0.000 1.160 268 D HN 0.366 nan 8.370 nan 0.000 0.534 269 L N 3.161 124.342 121.223 -0.070 0.000 2.552 269 L HA 0.306 4.646 4.340 -0.000 0.000 0.227 269 L C 1.573 178.414 176.870 -0.048 0.000 1.146 269 L CA 0.384 55.218 54.840 -0.010 0.000 0.858 269 L CB -1.076 41.030 42.059 0.078 0.000 0.969 269 L HN 0.743 nan 8.230 nan 0.000 0.451 270 G N 0.277 108.984 108.800 -0.155 0.000 2.593 270 G HA2 -0.293 3.666 3.960 -0.000 0.000 0.237 270 G HA3 -0.293 3.666 3.960 -0.000 0.000 0.237 270 G C -0.410 174.327 174.900 -0.272 0.000 1.312 270 G CA -0.579 44.388 45.100 -0.222 0.000 0.896 270 G HN 0.033 nan 8.290 nan 0.000 0.574 271 F N 0.538 120.455 119.950 -0.054 0.000 2.445 271 F HA 0.550 5.077 4.527 -0.000 0.000 0.359 271 F C 1.191 176.943 175.800 -0.079 0.000 1.101 271 F CA -0.162 57.803 58.000 -0.059 0.000 1.177 271 F CB 0.877 39.850 39.000 -0.045 0.000 1.110 271 F HN 0.275 nan 8.300 nan 0.000 0.522 272 I N 5.163 125.772 120.570 0.065 0.000 2.307 272 I HA 0.194 4.364 4.170 -0.000 0.000 0.289 272 I C -0.456 175.589 176.117 -0.120 0.000 1.021 272 I CA -0.605 60.600 61.300 -0.158 0.000 1.224 272 I CB 0.711 38.532 38.000 -0.299 0.000 1.376 272 I HN 0.471 nan 8.210 nan 0.000 0.470 273 K N 7.607 127.933 120.400 -0.123 0.000 2.262 273 K HA 0.613 4.933 4.320 -0.000 0.000 0.282 273 K C -0.724 175.806 176.600 -0.117 0.000 1.066 273 K CA -0.320 55.918 56.287 -0.081 0.000 0.901 273 K CB 1.326 33.800 32.500 -0.044 0.000 1.089 273 K HN 0.482 nan 8.250 nan 0.000 0.476 274 L N 0.000 121.157 121.223 -0.110 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 274 L CA 0.000 54.775 54.840 -0.108 0.000 0.813 274 L CB 0.000 41.971 42.059 -0.147 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502