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 1m8q_1_0 DATA FIRST_RESID 1 DATA SEQUENCE DEDETTALVC DNGSGLVKAG FAGDDAPRAV FPSIVGRPRH QGVMVGMGQK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEHGIITNWD DMEKIWHHTF YNELRVAPEE DATA SEQUENCE HPTLLTEAPL NPKANREKMT QIMFETFNVP AMYVAIQAVL SLYASGRTTG DATA SEQUENCE IVLDSGDGVT HNVPIYEGYA LPHAIMRLDL AGRDLTDYLM KILTERGYSF DATA SEQUENCE VTTAEREIVR DIKEKLCYVA LDFENEMATA ASSSSLEKSY ELPDGQVITI DATA SEQUENCE GNERFRCPET LFQPSFIGME SAGIHETTYN SIMKCDIDIR KDLYANNVMS DATA SEQUENCE GGTTMYPGIA DRMQKEITAL APSTMKIKII APPERKYSVW IGGSILASLS DATA SEQUENCE TFQQMWITKQ EYDEAGPSIV HR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.287 176.300 -0.021 0.000 2.045 1 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 1 D CB 0.000 40.793 40.800 -0.012 0.000 0.688 2 E N 1.387 121.566 120.200 -0.035 0.000 2.196 2 E HA -0.235 4.114 4.350 -0.001 0.000 0.222 2 E C 1.030 177.577 176.600 -0.089 0.000 1.072 2 E CA 2.708 59.070 56.400 -0.063 0.000 0.902 2 E CB -0.205 29.462 29.700 -0.056 0.000 0.780 2 E HN 0.668 nan 8.360 nan 0.000 0.467 3 D N -2.151 118.212 120.400 -0.062 0.000 2.520 3 D HA 0.013 4.652 4.640 -0.001 0.000 0.223 3 D C 1.303 177.615 176.300 0.020 0.000 1.186 3 D CA 0.138 54.099 54.000 -0.064 0.000 0.821 3 D CB -0.485 40.229 40.800 -0.144 0.000 1.072 3 D HN 0.201 nan 8.370 nan 0.000 0.518 4 E N 1.359 121.581 120.200 0.037 0.000 2.085 4 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 4 E C 1.352 177.999 176.600 0.079 0.000 0.994 4 E CA 2.189 58.629 56.400 0.067 0.000 0.801 4 E CB 0.037 29.765 29.700 0.047 0.000 0.743 4 E HN 0.403 nan 8.360 nan 0.000 0.453 5 T N -1.971 112.617 114.554 0.056 0.000 2.851 5 T HA -0.035 4.315 4.350 -0.001 0.000 0.262 5 T C 1.971 176.766 174.700 0.159 0.000 1.043 5 T CA 1.445 63.583 62.100 0.063 0.000 1.140 5 T CB -0.628 68.242 68.868 0.003 0.000 0.872 5 T HN 0.018 nan 8.240 nan 0.000 0.446 6 T N 2.221 116.858 114.554 0.139 0.000 3.035 6 T HA 0.385 4.735 4.350 -0.001 0.000 0.268 6 T C 1.033 175.916 174.700 0.304 0.000 1.109 6 T CA 0.506 62.735 62.100 0.214 0.000 1.119 6 T CB -0.460 68.357 68.868 -0.085 0.000 0.900 6 T HN 0.682 nan 8.240 nan 0.000 0.503 7 A N 1.748 124.690 122.820 0.202 0.000 2.409 7 A HA 0.578 4.898 4.320 -0.001 0.000 0.262 7 A C 0.059 177.756 177.584 0.188 0.000 1.113 7 A CA -0.394 51.744 52.037 0.168 0.000 0.790 7 A CB 0.034 19.189 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.373 123.655 121.223 0.099 0.000 2.344 8 L HA 0.635 4.974 4.340 -0.001 0.000 0.272 8 L C -0.659 176.217 176.870 0.009 0.000 1.035 8 L CA -0.899 53.927 54.840 -0.023 0.000 0.807 8 L CB 1.703 43.706 42.059 -0.093 0.000 1.237 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 V N 1.274 121.180 119.914 -0.014 0.000 2.482 9 V HA 0.239 4.358 4.120 -0.001 0.000 0.295 9 V C -0.813 175.359 176.094 0.131 0.000 1.026 9 V CA -0.548 61.706 62.300 -0.076 0.000 0.856 9 V CB 1.911 33.409 31.823 -0.540 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.421 123.775 119.300 0.089 0.000 2.316 10 C HA 0.652 5.112 4.460 -0.001 0.000 0.324 10 C C -0.522 174.557 174.990 0.148 0.000 1.226 10 C CA -0.459 58.645 59.018 0.143 0.000 1.450 10 C CB 0.260 28.036 27.740 0.059 0.000 2.123 10 C HN 0.951 nan 8.230 nan 0.000 0.454 11 D N 4.809 125.339 120.400 0.218 0.000 2.412 11 D HA 0.269 4.908 4.640 -0.001 0.000 0.224 11 D C -0.291 176.059 176.300 0.084 0.000 1.093 11 D CA 0.098 54.197 54.000 0.166 0.000 0.850 11 D CB 0.539 41.492 40.800 0.254 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.898 121.644 118.700 0.077 0.000 2.408 12 N HA 0.430 5.169 4.740 -0.001 0.000 0.257 12 N C 0.178 175.684 175.510 -0.007 0.000 1.064 12 N CA -0.229 52.831 53.050 0.017 0.000 0.952 12 N CB 1.798 40.322 38.487 0.062 0.000 1.093 12 N HN 0.458 nan 8.380 nan 0.000 0.490 13 G N 0.051 108.822 108.800 -0.049 0.000 2.644 13 G HA2 0.264 4.224 3.960 -0.001 0.000 0.307 13 G HA3 0.264 4.224 3.960 -0.001 0.000 0.307 13 G C 0.484 175.362 174.900 -0.037 0.000 1.250 13 G CA -0.419 44.666 45.100 -0.025 0.000 0.996 13 G HN 0.382 nan 8.290 nan 0.000 0.489 14 S N -0.823 114.872 115.700 -0.010 0.000 2.406 14 S HA 0.008 4.478 4.470 -0.001 0.000 0.228 14 S C 2.061 176.697 174.600 0.060 0.000 1.020 14 S CA 1.428 59.627 58.200 -0.003 0.000 0.965 14 S CB 0.057 63.238 63.200 -0.030 0.000 0.798 14 S HN 0.804 nan 8.310 nan 0.000 0.488 15 G N 0.069 108.895 108.800 0.044 0.000 2.828 15 G HA2 0.363 4.322 3.960 -0.001 0.000 0.201 15 G HA3 0.363 4.322 3.960 -0.001 0.000 0.201 15 G C 0.023 174.930 174.900 0.012 0.000 1.102 15 G CA 0.017 45.171 45.100 0.090 0.000 0.815 15 G HN 0.195 nan 8.290 nan 0.000 0.590 16 L N 1.209 122.408 121.223 -0.040 0.000 2.354 16 L HA 0.639 4.978 4.340 -0.001 0.000 0.269 16 L C -0.357 176.388 176.870 -0.207 0.000 1.005 16 L CA -1.165 53.607 54.840 -0.113 0.000 0.819 16 L CB 1.814 43.843 42.059 -0.051 0.000 1.311 16 L HN -0.125 nan 8.230 nan 0.000 0.423 17 V N 2.170 121.822 119.914 -0.436 0.000 2.539 17 V HA 0.503 4.622 4.120 -0.001 0.000 0.292 17 V C -0.178 175.710 176.094 -0.343 0.000 1.045 17 V CA -0.819 61.192 62.300 -0.481 0.000 0.945 17 V CB 1.800 33.049 31.823 -0.957 0.000 0.993 17 V HN 0.599 nan 8.190 nan 0.000 0.464 18 K N 2.948 123.248 120.400 -0.167 0.000 2.323 18 K HA 0.879 5.198 4.320 -0.001 0.000 0.259 18 K C -0.480 176.037 176.600 -0.139 0.000 0.947 18 K CA -0.057 56.095 56.287 -0.224 0.000 0.819 18 K CB 1.975 34.370 32.500 -0.175 0.000 1.109 18 K HN 0.954 nan 8.250 nan 0.000 0.429 19 A N 1.094 123.765 122.820 -0.247 0.000 2.593 19 A HA 0.960 5.279 4.320 -0.001 0.000 0.290 19 A C -0.580 176.943 177.584 -0.101 0.000 1.126 19 A CA -0.204 51.846 52.037 0.022 0.000 0.695 19 A CB 1.685 20.698 19.000 0.022 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.323 107.492 108.800 0.025 0.000 2.352 20 G HA2 0.504 4.463 3.960 -0.001 0.000 0.283 20 G HA3 0.504 4.463 3.960 -0.001 0.000 0.283 20 G C -1.664 173.147 174.900 -0.149 0.000 1.308 20 G CA -0.751 44.316 45.100 -0.055 0.000 0.892 20 G HN 0.898 nan 8.290 nan 0.000 0.504 21 F N 1.368 121.518 119.950 0.334 0.000 2.443 21 F HA 0.699 5.226 4.527 -0.001 0.000 0.335 21 F C 1.014 176.930 175.800 0.194 0.000 1.104 21 F CA -0.044 58.081 58.000 0.208 0.000 1.013 21 F CB 2.064 41.143 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.978 124.923 122.820 0.207 0.000 2.520 22 A HA 0.463 4.782 4.320 -0.001 0.000 0.245 22 A C 1.119 178.786 177.584 0.139 0.000 1.072 22 A CA 0.932 53.002 52.037 0.055 0.000 0.761 22 A CB -0.674 18.355 19.000 0.049 0.000 1.004 22 A HN 1.432 nan 8.150 nan 0.000 0.499 23 G N 2.207 111.064 108.800 0.094 0.000 2.659 23 G HA2 -0.169 3.790 3.960 -0.001 0.000 0.202 23 G HA3 -0.169 3.790 3.960 -0.001 0.000 0.202 23 G C 0.042 175.035 174.900 0.154 0.000 1.186 23 G CA 0.117 45.285 45.100 0.113 0.000 0.783 23 G HN 0.763 nan 8.290 nan 0.000 0.521 24 D N 1.417 121.970 120.400 0.254 0.000 2.364 24 D HA 0.251 4.890 4.640 -0.001 0.000 0.236 24 D C 0.595 177.076 176.300 0.302 0.000 1.221 24 D CA 0.158 54.322 54.000 0.273 0.000 0.891 24 D CB 0.645 41.652 40.800 0.345 0.000 1.190 24 D HN 0.291 nan 8.370 nan 0.000 0.449 25 D N -0.791 119.738 120.400 0.214 0.000 2.333 25 D HA 0.175 4.814 4.640 -0.001 0.000 0.208 25 D C 0.180 176.619 176.300 0.232 0.000 0.984 25 D CA 0.490 54.608 54.000 0.196 0.000 0.873 25 D CB 0.683 41.551 40.800 0.114 0.000 0.935 25 D HN 0.355 nan 8.370 nan 0.000 0.521 26 A N 1.030 123.923 122.820 0.122 0.000 2.606 26 A HA 0.504 4.824 4.320 -0.001 0.000 0.293 26 A C -2.713 174.417 177.584 -0.756 0.000 1.082 26 A CA -1.178 50.747 52.037 -0.186 0.000 0.685 26 A CB 1.559 20.483 19.000 -0.126 0.000 1.284 26 A HN -0.245 nan 8.150 nan 0.000 0.408 27 P HA 0.110 nan 4.420 nan 0.000 0.264 27 P C 0.170 177.045 177.300 -0.710 0.000 1.193 27 P CA 0.103 62.268 63.100 -1.558 0.000 0.763 27 P CB 0.894 31.636 31.700 -1.597 0.000 0.810 28 R N 3.291 123.522 120.500 -0.448 0.000 2.148 28 R HA 0.113 4.452 4.340 -0.001 0.000 0.223 28 R C 0.394 176.604 176.300 -0.149 0.000 1.088 28 R CA 1.087 57.084 56.100 -0.171 0.000 0.985 28 R CB -0.304 30.001 30.300 0.009 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.444 122.263 122.820 -0.187 0.000 2.381 29 A HA 0.636 4.955 4.320 -0.001 0.000 0.299 29 A C -1.544 176.040 177.584 -0.001 0.000 1.049 29 A CA -0.686 51.339 52.037 -0.021 0.000 0.715 29 A CB 1.912 20.964 19.000 0.087 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.725 122.704 119.914 0.110 0.000 2.623 30 V HA 0.817 4.937 4.120 -0.001 0.000 0.304 30 V C -0.966 175.296 176.094 0.281 0.000 1.054 30 V CA -0.484 61.853 62.300 0.061 0.000 0.882 30 V CB 0.865 32.674 31.823 -0.024 0.000 1.002 30 V HN 1.175 nan 8.190 nan 0.000 0.424 31 F N 3.579 123.512 119.950 -0.029 0.000 2.725 31 F HA 0.825 5.351 4.527 -0.001 0.000 0.309 31 F C -3.138 172.644 175.800 -0.030 0.000 1.132 31 F CA -2.416 55.574 58.000 -0.017 0.000 0.957 31 F CB 1.335 40.338 39.000 0.005 0.000 1.286 31 F HN 0.317 nan 8.300 nan 0.000 0.440 32 P HA 0.021 nan 4.420 nan 0.000 0.269 32 P C -0.256 176.999 177.300 -0.074 0.000 1.209 32 P CA 0.016 63.110 63.100 -0.010 0.000 0.776 32 P CB 1.409 33.098 31.700 -0.018 0.000 0.876 33 S N 2.339 117.931 115.700 -0.180 0.000 3.548 33 S HA 0.261 4.731 4.470 -0.001 0.000 0.195 33 S C 0.332 174.724 174.600 -0.347 0.000 1.432 33 S CA -0.580 57.484 58.200 -0.227 0.000 1.087 33 S CB -1.275 61.823 63.200 -0.170 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.354 120.727 120.570 -0.328 0.000 2.957 34 I HA 0.671 4.840 4.170 -0.001 0.000 0.310 34 I C -0.477 175.507 176.117 -0.221 0.000 1.063 34 I CA -1.278 59.779 61.300 -0.406 0.000 1.033 34 I CB 1.440 39.176 38.000 -0.440 0.000 1.230 34 I HN -0.173 nan 8.210 nan 0.000 0.447 35 V N 1.556 121.360 119.914 -0.184 0.000 2.532 35 V HA 0.626 4.746 4.120 -0.001 0.000 0.294 35 V C 0.209 176.259 176.094 -0.072 0.000 1.036 35 V CA -0.439 61.798 62.300 -0.105 0.000 0.876 35 V CB 1.744 33.511 31.823 -0.093 0.000 1.012 35 V HN 1.045 nan 8.190 nan 0.000 0.432 36 G N 3.126 111.916 108.800 -0.017 0.000 2.371 36 G HA2 0.705 4.664 3.960 -0.001 0.000 0.326 36 G HA3 0.705 4.664 3.960 -0.001 0.000 0.326 36 G C -0.826 174.112 174.900 0.063 0.000 1.127 36 G CA -0.679 44.429 45.100 0.014 0.000 0.885 36 G HN 0.498 nan 8.290 nan 0.000 0.477 37 R N 2.276 122.798 120.500 0.037 0.000 2.435 37 R HA 0.437 4.776 4.340 -0.001 0.000 0.308 37 R C -2.453 173.869 176.300 0.037 0.000 0.975 37 R CA -2.337 53.785 56.100 0.035 0.000 0.867 37 R CB 1.887 32.188 30.300 0.001 0.000 1.171 37 R HN 0.344 nan 8.270 nan 0.000 0.470 38 P HA -0.019 nan 4.420 nan 0.000 0.262 38 P C -0.238 177.049 177.300 -0.022 0.000 1.199 38 P CA 0.126 63.256 63.100 0.051 0.000 0.763 38 P CB 0.773 32.536 31.700 0.105 0.000 0.790 39 R N 2.028 122.484 120.500 -0.073 0.000 2.241 39 R HA -0.069 4.270 4.340 -0.001 0.000 0.224 39 R C 0.241 176.231 176.300 -0.516 0.000 1.101 39 R CA 1.052 56.992 56.100 -0.266 0.000 0.995 39 R CB -0.368 29.740 30.300 -0.320 0.000 0.870 39 R HN 0.713 nan 8.270 nan 0.000 0.463 40 H N -1.139 117.941 119.070 0.017 0.000 2.928 40 H HA 0.237 4.793 4.556 -0.001 0.000 0.371 40 H C -0.648 174.691 175.328 0.019 0.000 1.186 40 H CA -0.888 55.169 56.048 0.015 0.000 1.134 40 H CB 1.190 30.958 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.114 121.000 119.800 0.143 0.000 2.261 41 Q HA 0.587 4.926 4.340 -0.001 0.000 0.252 41 Q C 0.275 176.322 176.000 0.078 0.000 0.915 41 Q CA -0.094 55.761 55.803 0.086 0.000 0.915 41 Q CB 1.700 30.473 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.265 108.573 108.800 0.064 0.000 2.324 42 G HA2 0.401 4.360 3.960 -0.001 0.000 0.293 42 G HA3 0.401 4.360 3.960 -0.001 0.000 0.293 42 G C -1.407 173.526 174.900 0.055 0.000 1.297 42 G CA -0.124 45.007 45.100 0.051 0.000 0.853 42 G HN 0.652 nan 8.290 nan 0.000 0.535 43 V N -2.792 117.150 119.914 0.047 0.000 3.130 43 V HA 0.901 5.020 4.120 -0.001 0.000 0.310 43 V C 0.015 176.139 176.094 0.049 0.000 1.158 43 V CA -1.354 60.977 62.300 0.053 0.000 1.029 43 V CB 2.005 33.851 31.823 0.038 0.000 1.057 43 V HN 0.911 nan 8.190 nan 0.000 0.436 44 M N 1.479 121.115 119.600 0.061 0.000 2.291 44 M HA 0.458 4.938 4.480 -0.001 0.000 0.324 44 M C -0.037 176.284 176.300 0.035 0.000 1.148 44 M CA -0.654 54.674 55.300 0.047 0.000 1.104 44 M CB 1.332 33.968 32.600 0.060 0.000 1.483 44 M HN 0.581 nan 8.290 nan 0.000 0.467 45 V N 2.516 122.445 119.914 0.025 0.000 2.434 45 V HA 0.256 4.376 4.120 -0.001 0.000 0.281 45 V C 1.295 177.402 176.094 0.021 0.000 1.005 45 V CA 1.687 63.999 62.300 0.020 0.000 1.089 45 V CB -0.353 31.479 31.823 0.014 0.000 0.978 45 V HN 1.180 nan 8.190 nan 0.000 0.474 46 G N 4.468 113.279 108.800 0.020 0.000 2.234 46 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.235 46 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.235 46 G C -0.119 174.794 174.900 0.020 0.000 0.997 46 G CA 0.206 45.316 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 1.000 120.616 119.600 0.027 0.000 2.494 47 M HA 0.682 5.161 4.480 -0.001 0.000 0.300 47 M C 1.100 177.413 176.300 0.021 0.000 1.189 47 M CA 0.496 55.813 55.300 0.028 0.000 0.982 47 M CB 1.421 34.048 32.600 0.045 0.000 1.534 47 M HN 0.382 nan 8.290 nan 0.000 0.488 48 G N -0.104 108.703 108.800 0.011 0.000 2.522 48 G HA2 0.320 4.279 3.960 -0.001 0.000 0.304 48 G HA3 0.320 4.279 3.960 -0.001 0.000 0.304 48 G C -0.814 174.088 174.900 0.004 0.000 1.210 48 G CA -0.608 44.494 45.100 0.004 0.000 0.960 48 G HN 0.546 nan 8.290 nan 0.000 0.497 49 Q N 0.207 120.007 119.800 0.001 0.000 2.286 49 Q HA 0.072 4.411 4.340 -0.001 0.000 0.290 49 Q C -0.227 175.751 176.000 -0.037 0.000 1.049 49 Q CA 0.813 56.616 55.803 -0.001 0.000 0.923 49 Q CB 0.868 29.606 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.701 123.069 120.400 -0.054 0.000 2.345 50 K HA 0.089 4.409 4.320 -0.001 0.000 0.255 50 K C 0.432 176.957 176.600 -0.125 0.000 0.934 50 K CA -0.320 55.867 56.287 -0.167 0.000 0.801 50 K CB 1.309 33.586 32.500 -0.372 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.409 120.726 120.400 -0.138 0.000 2.289 51 D HA -0.045 4.595 4.640 -0.001 0.000 0.207 51 D C 0.271 176.519 176.300 -0.086 0.000 0.966 51 D CA 0.346 54.295 54.000 -0.085 0.000 0.868 51 D CB 0.639 41.394 40.800 -0.074 0.000 0.943 51 D HN 0.185 nan 8.370 nan 0.000 0.514 52 S N -1.771 113.818 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.003 4.470 -0.001 0.000 0.269 52 S C -2.244 172.197 174.600 -0.264 0.000 1.153 52 S CA -0.729 57.394 58.200 -0.129 0.000 0.835 52 S CB 1.073 64.212 63.200 -0.103 0.000 1.122 52 S HN 0.111 nan 8.310 nan 0.000 0.462 53 Y N 0.493 120.750 120.300 -0.071 0.000 2.524 53 Y HA 0.725 5.274 4.550 -0.001 0.000 0.347 53 Y C -0.548 175.267 175.900 -0.143 0.000 1.005 53 Y CA -0.552 57.493 58.100 -0.092 0.000 1.025 53 Y CB 2.163 40.578 38.460 -0.074 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.865 121.745 119.914 -0.058 0.000 2.841 54 V HA 0.795 4.915 4.120 -0.001 0.000 0.310 54 V C 0.316 176.244 176.094 -0.277 0.000 1.090 54 V CA -0.255 61.912 62.300 -0.221 0.000 0.930 54 V CB 1.320 32.915 31.823 -0.380 0.000 1.014 54 V HN 1.105 nan 8.190 nan 0.000 0.425 55 G N 3.936 112.670 108.800 -0.110 0.000 2.531 55 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.274 55 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.274 55 G C 0.368 175.263 174.900 -0.008 0.000 1.159 55 G CA 0.952 46.079 45.100 0.045 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.579 120.979 120.400 -0.000 0.000 2.149 56 D HA 0.109 4.749 4.640 -0.001 0.000 0.201 56 D C 2.196 178.476 176.300 -0.033 0.000 0.972 56 D CA 1.318 55.315 54.000 -0.005 0.000 0.835 56 D CB -0.030 40.775 40.800 0.008 0.000 0.966 56 D HN 0.524 nan 8.370 nan 0.000 0.476 57 E N 0.155 120.340 120.200 -0.025 0.000 2.204 57 E HA -0.138 4.211 4.350 -0.001 0.000 0.195 57 E C 1.981 178.492 176.600 -0.148 0.000 0.990 57 E CA 0.645 57.021 56.400 -0.040 0.000 0.821 57 E CB 0.010 29.782 29.700 0.119 0.000 0.750 57 E HN 0.287 nan 8.360 nan 0.000 0.477 58 A N 0.598 123.368 122.820 -0.085 0.000 1.970 58 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 58 A C 2.046 179.558 177.584 -0.120 0.000 1.170 58 A CA 1.044 53.014 52.037 -0.112 0.000 0.645 58 A CB -0.159 18.800 19.000 -0.067 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.790 120.536 119.800 -0.089 0.000 2.049 59 Q HA -0.116 4.223 4.340 -0.001 0.000 0.198 59 Q C 2.336 178.294 176.000 -0.070 0.000 0.971 59 Q CA 2.431 58.194 55.803 -0.067 0.000 0.833 59 Q CB -0.482 28.233 28.738 -0.039 0.000 0.896 59 Q HN 0.706 nan 8.270 nan 0.000 0.434 60 S N -0.349 115.304 115.700 -0.078 0.000 2.399 60 S HA -0.122 4.347 4.470 -0.001 0.000 0.231 60 S C 1.259 175.796 174.600 -0.106 0.000 1.022 60 S CA 1.154 59.309 58.200 -0.076 0.000 0.983 60 S CB -0.202 62.957 63.200 -0.068 0.000 0.803 60 S HN 0.319 nan 8.310 nan 0.000 0.480 61 K N 1.248 121.545 120.400 -0.172 0.000 2.570 61 K HA 0.232 4.552 4.320 -0.001 0.000 0.210 61 K C 1.686 178.194 176.600 -0.154 0.000 1.048 61 K CA -0.247 55.918 56.287 -0.204 0.000 1.167 61 K CB 0.227 32.488 32.500 -0.399 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.332 120.109 120.500 -0.099 0.000 2.152 62 R HA -0.070 4.270 4.340 -0.001 0.000 0.232 62 R C 1.801 178.078 176.300 -0.038 0.000 1.117 62 R CA 1.495 57.555 56.100 -0.067 0.000 0.981 62 R CB -0.613 29.662 30.300 -0.041 0.000 0.870 62 R HN 0.131 nan 8.270 nan 0.000 0.451 63 G N 2.453 111.234 108.800 -0.032 0.000 2.448 63 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.219 63 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.219 63 G C 1.472 176.378 174.900 0.011 0.000 1.127 63 G CA 0.928 46.023 45.100 -0.007 0.000 0.766 63 G HN 0.563 nan 8.290 nan 0.000 0.552 64 I N -2.183 118.387 120.570 -0.001 0.000 3.976 64 I HA 0.490 4.660 4.170 -0.001 0.000 0.337 64 I C -0.149 175.986 176.117 0.029 0.000 1.359 64 I CA -0.389 60.941 61.300 0.050 0.000 1.098 64 I CB 0.180 38.212 38.000 0.052 0.000 1.027 64 I HN -0.144 nan 8.210 nan 0.000 0.394 65 L N 0.589 121.807 121.223 -0.008 0.000 2.309 65 L HA 0.643 4.983 4.340 -0.001 0.000 0.261 65 L C -0.280 176.582 176.870 -0.015 0.000 1.021 65 L CA -0.849 53.985 54.840 -0.010 0.000 0.823 65 L CB 2.030 44.077 42.059 -0.020 0.000 1.366 65 L HN 0.034 nan 8.230 nan 0.000 0.423 66 T N -0.163 114.383 114.554 -0.014 0.000 2.756 66 T HA 0.560 4.909 4.350 -0.001 0.000 0.290 66 T C -0.229 174.463 174.700 -0.014 0.000 0.985 66 T CA -0.632 61.460 62.100 -0.013 0.000 0.955 66 T CB 0.682 69.540 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.239 124.455 121.223 -0.012 0.000 2.349 67 L HA 0.481 4.820 4.340 -0.001 0.000 0.275 67 L C 0.437 177.299 176.870 -0.013 0.000 1.115 67 L CA -0.326 54.493 54.840 -0.035 0.000 0.820 67 L CB 0.848 42.888 42.059 -0.032 0.000 1.135 67 L HN 0.654 nan 8.230 nan 0.000 0.445 68 K N 2.970 123.330 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.700 4.320 -0.001 0.000 0.252 68 K C -1.610 174.936 176.600 -0.090 0.000 0.934 68 K CA -0.652 55.627 56.287 -0.013 0.000 0.797 68 K CB 2.253 34.740 32.500 -0.022 0.000 1.270 68 K HN 0.218 nan 8.250 nan 0.000 0.431 69 Y N 2.228 122.474 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.722 4.550 -0.001 0.000 0.344 69 Y C -1.666 174.145 175.900 -0.148 0.000 0.982 69 Y CA -1.911 56.119 58.100 -0.117 0.000 1.234 69 Y CB 0.925 39.314 38.460 -0.118 0.000 1.114 69 Y HN 0.540 nan 8.280 nan 0.000 0.515 70 P HA -0.108 nan 4.420 nan 0.000 0.221 70 P C -0.230 176.949 177.300 -0.202 0.000 1.145 70 P CA 1.433 64.427 63.100 -0.176 0.000 0.795 70 P CB 0.413 31.956 31.700 -0.261 0.000 0.775 71 I N 0.201 120.690 120.570 -0.135 0.000 2.405 71 I HA 0.165 4.334 4.170 -0.001 0.000 0.280 71 I C 0.255 176.307 176.117 -0.109 0.000 1.027 71 I CA -0.568 60.649 61.300 -0.138 0.000 1.161 71 I CB 1.244 39.166 38.000 -0.129 0.000 1.300 71 I HN -0.212 nan 8.210 nan 0.000 0.463 72 E N 6.021 126.147 120.200 -0.124 0.000 2.081 72 E HA 0.184 4.534 4.350 -0.001 0.000 0.281 72 E C -0.397 176.136 176.600 -0.112 0.000 0.986 72 E CA -0.401 55.887 56.400 -0.187 0.000 0.796 72 E CB 0.533 30.146 29.700 -0.144 0.000 1.085 72 E HN 0.466 nan 8.360 nan 0.000 0.398 73 H N 2.233 121.273 119.070 -0.050 0.000 2.839 73 H HA -0.219 4.336 4.556 -0.001 0.000 0.298 73 H C 1.080 176.409 175.328 0.003 0.000 1.224 73 H CA 1.100 57.127 56.048 -0.036 0.000 1.144 73 H CB -1.419 28.318 29.762 -0.043 0.000 1.372 73 H HN 1.000 nan 8.280 nan 0.000 0.408 74 G N -1.159 107.684 108.800 0.072 0.000 2.253 74 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.251 74 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.251 74 G C 0.276 175.201 174.900 0.042 0.000 0.998 74 G CA 0.276 45.419 45.100 0.072 0.000 0.621 74 G HN 0.392 nan 8.290 nan 0.000 0.524 75 I N 1.629 122.218 120.570 0.032 0.000 2.385 75 I HA 0.440 4.610 4.170 -0.001 0.000 0.294 75 I C 0.982 177.040 176.117 -0.097 0.000 0.988 75 I CA -1.597 59.706 61.300 0.005 0.000 1.265 75 I CB 1.258 39.285 38.000 0.046 0.000 1.388 75 I HN 0.048 nan 8.210 nan 0.000 0.480 76 I N 5.633 126.081 120.570 -0.203 0.000 2.436 76 I HA 0.024 4.194 4.170 -0.001 0.000 0.289 76 I C 1.312 177.139 176.117 -0.483 0.000 1.083 76 I CA 0.407 61.413 61.300 -0.491 0.000 1.372 76 I CB 0.527 37.944 38.000 -0.971 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.558 117.893 114.554 -0.366 0.000 3.039 77 T HA 0.039 4.389 4.350 -0.001 0.000 0.250 77 T C 0.601 175.148 174.700 -0.256 0.000 1.052 77 T CA 0.504 62.471 62.100 -0.223 0.000 1.125 77 T CB -0.064 68.729 68.868 -0.125 0.000 0.908 77 T HN 0.452 nan 8.240 nan 0.000 0.473 78 N N -0.161 118.336 118.700 -0.338 0.000 2.483 78 N HA 0.229 4.968 4.740 -0.001 0.000 0.267 78 N C -0.596 174.733 175.510 -0.301 0.000 0.998 78 N CA -0.697 52.221 53.050 -0.220 0.000 0.918 78 N CB 0.742 39.162 38.487 -0.112 0.000 1.215 78 N HN 0.124 nan 8.380 nan 0.000 0.500 79 W N 1.351 122.645 121.300 -0.010 0.000 2.584 79 W HA 0.034 4.693 4.660 -0.001 0.000 0.264 79 W C 1.976 178.500 176.519 0.008 0.000 1.264 79 W CA 0.107 57.455 57.345 0.004 0.000 1.306 79 W CB 0.232 29.724 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.623 121.117 120.400 0.157 0.000 2.091 80 D HA -0.181 4.459 4.640 -0.001 0.000 0.199 80 D C 1.075 177.398 176.300 0.039 0.000 0.980 80 D CA 1.533 55.594 54.000 0.102 0.000 0.831 80 D CB -0.208 40.636 40.800 0.073 0.000 0.987 80 D HN -0.007 nan 8.370 nan 0.000 0.460 81 D N -0.014 120.373 120.400 -0.022 0.000 2.264 81 D HA -0.105 4.534 4.640 -0.001 0.000 0.208 81 D C 1.895 178.103 176.300 -0.153 0.000 0.966 81 D CA 0.483 54.437 54.000 -0.077 0.000 0.864 81 D CB -0.178 40.562 40.800 -0.100 0.000 0.933 81 D HN 0.273 nan 8.370 nan 0.000 0.499 82 M N 0.470 119.930 119.600 -0.234 0.000 2.160 82 M HA -0.047 4.432 4.480 -0.001 0.000 0.264 82 M C 1.879 177.930 176.300 -0.415 0.000 1.073 82 M CA 1.322 56.321 55.300 -0.502 0.000 1.142 82 M CB -0.147 32.028 32.600 -0.707 0.000 1.358 82 M HN -0.101 nan 8.290 nan 0.000 0.422 83 E N -0.231 119.971 120.200 0.004 0.000 2.160 83 E HA -0.259 4.090 4.350 -0.001 0.000 0.195 83 E C 1.853 178.693 176.600 0.399 0.000 0.991 83 E CA 1.357 58.016 56.400 0.431 0.000 0.810 83 E CB -0.014 29.922 29.700 0.393 0.000 0.742 83 E HN 0.505 nan 8.360 nan 0.000 0.466 84 K N 0.196 120.695 120.400 0.165 0.000 2.026 84 K HA -0.120 4.200 4.320 -0.001 0.000 0.208 84 K C 2.210 178.904 176.600 0.157 0.000 1.048 84 K CA 1.607 57.979 56.287 0.142 0.000 0.929 84 K CB -0.125 32.389 32.500 0.024 0.000 0.713 84 K HN 0.235 nan 8.250 nan 0.000 0.439 85 I N -0.306 120.262 120.570 -0.004 0.000 2.286 85 I HA -0.286 3.883 4.170 -0.001 0.000 0.248 85 I C 2.081 178.249 176.117 0.085 0.000 1.115 85 I CA 0.949 62.255 61.300 0.009 0.000 1.392 85 I CB -0.320 37.564 38.000 -0.194 0.000 1.065 85 I HN 0.345 nan 8.210 nan 0.000 0.418 86 W N 0.843 122.153 121.300 0.016 0.000 2.355 86 W HA -0.204 4.456 4.660 -0.001 0.000 0.309 86 W C 2.680 178.952 176.519 -0.411 0.000 1.206 86 W CA 1.624 58.761 57.345 -0.346 0.000 1.284 86 W CB -1.380 27.866 29.460 -0.356 0.000 1.145 86 W HN 0.320 nan 8.180 nan 0.000 0.502 87 H N -1.403 117.869 119.070 0.337 0.000 2.319 87 H HA -0.265 4.291 4.556 -0.001 0.000 0.297 87 H C 2.304 177.854 175.328 0.371 0.000 1.097 87 H CA 2.697 59.060 56.048 0.525 0.000 1.285 87 H CB -0.444 29.672 29.762 0.591 0.000 1.368 87 H HN 0.060 nan 8.280 nan 0.000 0.495 88 H N -0.636 118.659 119.070 0.374 0.000 2.352 88 H HA -0.119 4.437 4.556 -0.001 0.000 0.299 88 H C 2.049 177.421 175.328 0.074 0.000 1.097 88 H CA 2.342 58.518 56.048 0.214 0.000 1.311 88 H CB -0.292 29.547 29.762 0.128 0.000 1.377 88 H HN 0.415 nan 8.280 nan 0.000 0.504 89 T N 0.083 114.654 114.554 0.028 0.000 2.708 89 T HA -0.124 4.225 4.350 -0.001 0.000 0.266 89 T C 1.657 176.247 174.700 -0.183 0.000 1.037 89 T CA 1.485 63.549 62.100 -0.061 0.000 1.146 89 T CB -0.465 68.350 68.868 -0.089 0.000 0.865 89 T HN 0.172 nan 8.240 nan 0.000 0.435 90 F N 0.468 120.305 119.950 -0.189 0.000 2.060 90 F HA 0.086 4.613 4.527 -0.001 0.000 0.295 90 F C 2.246 177.839 175.800 -0.344 0.000 1.120 90 F CA 0.395 58.158 58.000 -0.395 0.000 1.205 90 F CB -1.269 37.299 39.000 -0.720 0.000 0.986 90 F HN 0.135 nan 8.300 nan 0.000 0.470 91 Y N -0.101 120.226 120.300 0.045 0.000 2.337 91 Y HA -0.049 4.500 4.550 -0.001 0.000 0.293 91 Y C 1.827 177.694 175.900 -0.056 0.000 1.123 91 Y CA 1.260 59.351 58.100 -0.015 0.000 1.201 91 Y CB -0.869 37.559 38.460 -0.054 0.000 1.011 91 Y HN 0.145 nan 8.280 nan 0.000 0.545 92 N N -1.278 117.413 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.690 4.740 -0.001 0.000 0.195 92 N C 1.514 176.891 175.510 -0.222 0.000 1.040 92 N CA 0.403 53.362 53.050 -0.151 0.000 0.890 92 N CB 0.080 38.370 38.487 -0.329 0.000 1.233 92 N HN 0.011 nan 8.380 nan 0.000 0.435 93 E N 1.258 121.243 120.200 -0.357 0.000 2.015 93 E HA -0.012 4.337 4.350 -0.001 0.000 0.191 93 E C 1.800 178.341 176.600 -0.099 0.000 0.991 93 E CA 0.930 57.173 56.400 -0.262 0.000 0.802 93 E CB -0.082 29.433 29.700 -0.309 0.000 0.759 93 E HN 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.280 120.905 121.223 -0.063 0.000 2.529 94 L HA 0.190 4.529 4.340 -0.001 0.000 0.223 94 L C 0.559 177.474 176.870 0.075 0.000 1.113 94 L CA 0.001 54.850 54.840 0.014 0.000 0.861 94 L CB -0.013 41.987 42.059 -0.098 0.000 1.012 94 L HN 0.060 nan 8.230 nan 0.000 0.461 95 R N -0.086 120.432 120.500 0.030 0.000 3.758 95 R HA -0.152 4.188 4.340 -0.001 0.000 0.299 95 R C -0.025 176.315 176.300 0.068 0.000 1.182 95 R CA 0.682 56.818 56.100 0.061 0.000 0.809 95 R CB -2.303 28.032 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.972 116.948 119.914 0.011 0.000 2.973 96 V HA 0.841 4.961 4.120 -0.001 0.000 0.314 96 V C 0.657 176.696 176.094 -0.091 0.000 1.066 96 V CA -0.506 61.776 62.300 -0.032 0.000 1.021 96 V CB 1.883 33.577 31.823 -0.216 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.311 126.127 122.820 -0.007 0.000 2.289 97 A HA 0.689 5.008 4.320 -0.001 0.000 0.298 97 A C -1.080 176.414 177.584 -0.149 0.000 1.208 97 A CA -1.575 50.439 52.037 -0.040 0.000 0.845 97 A CB 0.599 19.646 19.000 0.077 0.000 1.125 97 A HN 0.817 nan 8.150 nan 0.000 0.517 98 P HA -0.161 nan 4.420 nan 0.000 0.221 98 P C 0.693 177.839 177.300 -0.256 0.000 1.150 98 P CA 1.042 63.787 63.100 -0.593 0.000 0.800 98 P CB 0.201 31.166 31.700 -1.225 0.000 0.787 99 E N 1.067 121.197 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.207 4.350 -0.001 0.000 0.201 99 E C 1.070 177.636 176.600 -0.057 0.000 1.071 99 E CA 0.717 57.086 56.400 -0.051 0.000 0.880 99 E CB -0.570 29.133 29.700 0.005 0.000 0.828 99 E HN 0.508 nan 8.360 nan 0.000 0.540 100 E N 0.718 120.874 120.200 -0.075 0.000 2.812 100 E HA 0.063 4.412 4.350 -0.001 0.000 0.211 100 E C -0.535 175.853 176.600 -0.354 0.000 0.986 100 E CA -0.389 55.905 56.400 -0.175 0.000 1.119 100 E CB -0.123 29.468 29.700 -0.183 0.000 1.046 100 E HN 0.199 nan 8.360 nan 0.000 0.474 101 H N 1.495 120.462 119.070 -0.172 0.000 2.609 101 H HA 0.408 4.963 4.556 -0.001 0.000 0.344 101 H C -2.581 172.598 175.328 -0.249 0.000 1.040 101 H CA -1.716 54.226 56.048 -0.178 0.000 1.216 101 H CB 2.315 31.983 29.762 -0.155 0.000 1.529 101 H HN 0.034 nan 8.280 nan 0.000 0.519 102 P HA 0.072 nan 4.420 nan 0.000 0.271 102 P C -0.482 176.668 177.300 -0.249 0.000 1.216 102 P CA -0.103 62.703 63.100 -0.491 0.000 0.776 102 P CB 0.744 31.781 31.700 -1.106 0.000 0.881 103 T N 3.546 118.040 114.554 -0.099 0.000 2.833 103 T HA 0.414 4.763 4.350 -0.001 0.000 0.297 103 T C -0.387 174.490 174.700 0.296 0.000 1.015 103 T CA -0.436 61.699 62.100 0.058 0.000 0.963 103 T CB 0.219 69.041 68.868 -0.077 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.461 126.879 121.223 0.325 0.000 2.264 104 L HA 0.628 4.968 4.340 -0.001 0.000 0.289 104 L C -1.041 175.887 176.870 0.098 0.000 1.044 104 L CA -0.540 54.457 54.840 0.261 0.000 0.807 104 L CB 0.318 42.432 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.545 124.817 121.223 0.082 0.000 2.331 105 L HA 0.688 5.027 4.340 -0.001 0.000 0.268 105 L C 0.120 177.014 176.870 0.040 0.000 1.015 105 L CA -0.712 54.151 54.840 0.039 0.000 0.807 105 L CB 2.182 44.243 42.059 0.003 0.000 1.293 105 L HN 0.629 nan 8.230 nan 0.000 0.451 106 T N -2.146 112.443 114.554 0.059 0.000 2.908 106 T HA 0.646 4.995 4.350 -0.001 0.000 0.290 106 T C -0.723 174.013 174.700 0.060 0.000 1.034 106 T CA -0.812 61.312 62.100 0.041 0.000 1.010 106 T CB 2.192 71.084 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.087 121.307 120.200 0.033 0.000 2.393 107 E HA 0.733 5.083 4.350 -0.001 0.000 0.265 107 E C -0.605 175.999 176.600 0.008 0.000 0.941 107 E CA -1.641 54.785 56.400 0.044 0.000 0.801 107 E CB 1.675 31.408 29.700 0.055 0.000 1.313 107 E HN 0.849 nan 8.360 nan 0.000 0.435 108 A N 0.997 123.823 122.820 0.009 0.000 2.287 108 A HA 0.382 4.701 4.320 -0.001 0.000 0.273 108 A C -1.755 175.767 177.584 -0.103 0.000 1.091 108 A CA -1.356 50.655 52.037 -0.043 0.000 0.817 108 A CB -0.148 18.864 19.000 0.019 0.000 1.069 108 A HN 0.631 nan 8.150 nan 0.000 0.492 109 P HA -0.169 nan 4.420 nan 0.000 0.218 109 P C 0.221 177.450 177.300 -0.119 0.000 1.165 109 P CA 1.618 64.554 63.100 -0.273 0.000 0.922 109 P CB 0.031 31.354 31.700 -0.629 0.000 0.794 110 L N -2.402 118.795 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.613 4.340 -0.001 0.000 0.259 110 L C 0.255 177.150 176.870 0.042 0.000 1.316 110 L CA -0.697 54.147 54.840 0.007 0.000 0.992 110 L CB -0.405 41.670 42.059 0.027 0.000 1.390 110 L HN -0.142 nan 8.230 nan 0.000 0.550 111 N N 2.293 121.018 118.700 0.042 0.000 2.440 111 N HA 0.085 4.824 4.740 -0.001 0.000 0.265 111 N C -2.308 173.257 175.510 0.093 0.000 1.239 111 N CA -1.021 52.075 53.050 0.076 0.000 0.909 111 N CB 0.593 39.128 38.487 0.080 0.000 1.066 111 N HN 0.001 nan 8.380 nan 0.000 0.474 112 P HA -0.010 nan 4.420 nan 0.000 0.261 112 P C 0.419 177.760 177.300 0.068 0.000 1.183 112 P CA 0.100 63.251 63.100 0.085 0.000 0.761 112 P CB 0.467 32.221 31.700 0.090 0.000 0.785 113 K N 2.954 123.370 120.400 0.026 0.000 2.144 113 K HA -0.278 4.041 4.320 -0.001 0.000 0.209 113 K C 1.804 178.248 176.600 -0.260 0.000 1.047 113 K CA 2.072 58.265 56.287 -0.157 0.000 0.927 113 K CB -0.571 31.739 32.500 -0.317 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.559 124.307 122.820 -0.120 0.000 1.969 114 A HA -0.162 4.157 4.320 -0.001 0.000 0.218 114 A C 1.722 179.283 177.584 -0.038 0.000 1.169 114 A CA 1.595 53.580 52.037 -0.087 0.000 0.635 114 A CB -0.359 18.617 19.000 -0.039 0.000 0.810 114 A HN 0.257 nan 8.150 nan 0.000 0.445 115 N N -0.454 118.293 118.700 0.079 0.000 2.171 115 N HA -0.091 4.648 4.740 -0.001 0.000 0.184 115 N C 1.804 177.432 175.510 0.197 0.000 1.021 115 N CA 1.329 54.519 53.050 0.233 0.000 0.854 115 N CB -0.399 38.330 38.487 0.404 0.000 0.994 115 N HN 0.556 nan 8.380 nan 0.000 0.426 116 R N 1.216 121.807 120.500 0.151 0.000 2.081 116 R HA -0.055 4.285 4.340 -0.001 0.000 0.235 116 R C 1.453 177.818 176.300 0.108 0.000 1.131 116 R CA 1.307 57.499 56.100 0.154 0.000 0.960 116 R CB 0.011 30.430 30.300 0.199 0.000 0.856 116 R HN 0.364 nan 8.270 nan 0.000 0.436 117 E N -0.040 120.188 120.200 0.047 0.000 2.110 117 E HA -0.218 4.131 4.350 -0.001 0.000 0.193 117 E C 1.877 178.468 176.600 -0.015 0.000 0.988 117 E CA 1.055 57.476 56.400 0.034 0.000 0.804 117 E CB 0.040 29.728 29.700 -0.020 0.000 0.745 117 E HN 0.076 nan 8.360 nan 0.000 0.458 118 K N 1.602 121.928 120.400 -0.124 0.000 2.031 118 K HA -0.097 4.223 4.320 -0.001 0.000 0.205 118 K C 2.172 178.675 176.600 -0.162 0.000 1.049 118 K CA 1.375 57.474 56.287 -0.312 0.000 0.939 118 K CB -0.197 31.778 32.500 -0.874 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.287 118.353 119.600 0.068 0.000 2.460 119 M HA -0.038 4.441 4.480 -0.001 0.000 0.263 119 M C 1.020 177.336 176.300 0.026 0.000 1.071 119 M CA 1.663 57.124 55.300 0.268 0.000 1.096 119 M CB -0.474 32.408 32.600 0.471 0.000 1.408 119 M HN -0.111 nan 8.290 nan 0.000 0.463 120 T N 0.670 115.215 114.554 -0.015 0.000 2.894 120 T HA -0.097 4.252 4.350 -0.001 0.000 0.258 120 T C 1.933 176.548 174.700 -0.142 0.000 1.043 120 T CA 1.301 63.333 62.100 -0.114 0.000 1.141 120 T CB -0.217 68.648 68.868 -0.005 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.975 120.758 119.800 -0.029 0.000 2.077 121 Q HA -0.119 4.220 4.340 -0.001 0.000 0.206 121 Q C 2.201 178.226 176.000 0.040 0.000 0.989 121 Q CA 1.646 57.477 55.803 0.048 0.000 0.853 121 Q CB -0.437 28.338 28.738 0.062 0.000 0.907 121 Q HN 0.546 nan 8.270 nan 0.000 0.418 122 I N 0.048 120.653 120.570 0.058 0.000 2.500 122 I HA -0.237 3.933 4.170 -0.001 0.000 0.252 122 I C 2.444 178.646 176.117 0.141 0.000 1.142 122 I CA 0.402 61.780 61.300 0.130 0.000 1.451 122 I CB -0.199 37.994 38.000 0.321 0.000 1.093 122 I HN 0.184 nan 8.210 nan 0.000 0.430 123 M N -0.051 119.553 119.600 0.006 0.000 2.064 123 M HA -0.155 4.325 4.480 -0.001 0.000 0.260 123 M C 2.366 178.604 176.300 -0.103 0.000 1.073 123 M CA 2.095 57.348 55.300 -0.077 0.000 1.124 123 M CB -1.017 31.322 32.600 -0.435 0.000 1.326 123 M HN 0.116 nan 8.290 nan 0.000 0.410 124 F N 0.594 120.479 119.950 -0.109 0.000 2.163 124 F HA -0.092 4.435 4.527 -0.001 0.000 0.297 124 F C 2.415 178.207 175.800 -0.013 0.000 1.094 124 F CA 1.128 59.050 58.000 -0.129 0.000 1.290 124 F CB -0.705 38.038 39.000 -0.428 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.036 119.276 120.200 0.186 0.000 2.250 125 E HA -0.067 4.282 4.350 -0.001 0.000 0.192 125 E C 1.940 178.583 176.600 0.072 0.000 0.986 125 E CA 1.453 57.950 56.400 0.163 0.000 0.849 125 E CB -0.068 29.738 29.700 0.176 0.000 0.797 125 E HN 0.427 nan 8.360 nan 0.000 0.482 126 T N -2.457 112.091 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.438 4.350 -0.001 0.000 0.249 126 T C 1.284 175.850 174.700 -0.224 0.000 1.039 126 T CA -0.107 61.905 62.100 -0.147 0.000 1.036 126 T CB -0.095 68.603 68.868 -0.285 0.000 0.994 126 T HN -0.049 nan 8.240 nan 0.000 0.489 127 F N 1.845 121.854 119.950 0.099 0.000 2.717 127 F HA 0.399 4.926 4.527 -0.001 0.000 0.295 127 F C 1.083 176.867 175.800 -0.027 0.000 1.117 127 F CA -0.646 57.382 58.000 0.046 0.000 1.361 127 F CB -0.451 38.548 39.000 -0.002 0.000 1.112 127 F HN 0.200 nan 8.300 nan 0.000 0.594 128 N N 0.849 119.649 118.700 0.166 0.000 2.738 128 N HA -0.180 4.560 4.740 -0.001 0.000 0.249 128 N C -0.635 174.925 175.510 0.083 0.000 1.047 128 N CA 0.579 53.712 53.050 0.138 0.000 0.707 128 N CB -1.438 37.115 38.487 0.109 0.000 0.937 128 N HN 0.109 nan 8.380 nan 0.000 0.545 129 V N -2.043 117.889 119.914 0.031 0.000 2.881 129 V HA 0.422 4.541 4.120 -0.001 0.000 0.303 129 V C -0.486 175.647 176.094 0.065 0.000 1.070 129 V CA -0.606 61.650 62.300 -0.073 0.000 1.074 129 V CB 0.857 32.537 31.823 -0.238 0.000 1.012 129 V HN 0.132 nan 8.190 nan 0.000 0.482 130 P HA 0.037 nan 4.420 nan 0.000 0.215 130 P C 0.393 177.788 177.300 0.160 0.000 1.153 130 P CA 2.124 65.246 63.100 0.036 0.000 0.853 130 P CB 0.284 31.935 31.700 -0.082 0.000 0.788 131 A N -1.399 121.471 122.820 0.083 0.000 2.612 131 A HA 0.738 5.058 4.320 -0.001 0.000 0.293 131 A C -0.733 176.889 177.584 0.063 0.000 1.075 131 A CA -0.591 51.566 52.037 0.200 0.000 0.680 131 A CB 1.154 20.154 19.000 0.001 0.000 1.279 131 A HN 0.106 nan 8.150 nan 0.000 0.411 132 M N -0.457 119.317 119.600 0.291 0.000 3.079 132 M HA 0.931 5.411 4.480 -0.001 0.000 0.277 132 M C -1.070 175.588 176.300 0.597 0.000 1.317 132 M CA -0.708 54.780 55.300 0.314 0.000 0.793 132 M CB 1.390 33.872 32.600 -0.196 0.000 1.690 132 M HN 1.188 nan 8.290 nan 0.000 0.451 133 Y N -0.827 119.629 120.300 0.260 0.000 2.457 133 Y HA 0.647 5.197 4.550 -0.001 0.000 0.322 133 Y C -2.364 173.581 175.900 0.074 0.000 1.218 133 Y CA -1.095 57.095 58.100 0.150 0.000 1.116 133 Y CB 1.676 40.180 38.460 0.073 0.000 1.335 133 Y HN 0.718 nan 8.280 nan 0.000 0.452 134 V N 5.712 125.384 119.914 -0.404 0.000 2.350 134 V HA 0.819 4.938 4.120 -0.001 0.000 0.285 134 V C 0.035 175.917 176.094 -0.353 0.000 1.014 134 V CA -0.206 61.955 62.300 -0.232 0.000 0.831 134 V CB 0.925 32.665 31.823 -0.138 0.000 1.000 134 V HN 0.901 nan 8.190 nan 0.000 0.433 135 A N 5.772 128.526 122.820 -0.110 0.000 2.293 135 A HA 0.831 5.150 4.320 -0.001 0.000 0.302 135 A C -0.327 177.230 177.584 -0.045 0.000 1.119 135 A CA -0.549 51.462 52.037 -0.045 0.000 0.823 135 A CB 0.538 19.574 19.000 0.060 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.225 121.767 120.570 -0.046 0.000 2.472 136 I HA 0.060 4.230 4.170 -0.001 0.000 0.290 136 I C 1.433 177.525 176.117 -0.040 0.000 1.016 136 I CA 0.012 61.281 61.300 -0.051 0.000 1.348 136 I CB 1.321 39.279 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.206 123.981 119.800 -0.042 0.000 1.993 137 Q HA -0.219 4.120 4.340 -0.001 0.000 0.202 137 Q C 2.231 178.220 176.000 -0.020 0.000 0.984 137 Q CA 2.001 57.792 55.803 -0.020 0.000 0.837 137 Q CB -0.272 28.458 28.738 -0.013 0.000 0.902 137 Q HN 0.897 nan 8.270 nan 0.000 0.423 138 A N 0.442 123.233 122.820 -0.048 0.000 1.997 138 A HA -0.196 4.123 4.320 -0.001 0.000 0.221 138 A C 2.331 179.906 177.584 -0.015 0.000 1.172 138 A CA 1.661 53.678 52.037 -0.034 0.000 0.645 138 A CB -0.834 18.127 19.000 -0.064 0.000 0.813 138 A HN 0.244 nan 8.150 nan 0.000 0.454 139 V N -0.217 119.682 119.914 -0.025 0.000 2.427 139 V HA -0.224 3.895 4.120 -0.001 0.000 0.248 139 V C 2.473 178.589 176.094 0.037 0.000 1.051 139 V CA 1.869 64.165 62.300 -0.007 0.000 1.048 139 V CB -0.652 31.152 31.823 -0.031 0.000 0.666 139 V HN 0.591 nan 8.190 nan 0.000 0.456 140 L N -0.686 120.557 121.223 0.034 0.000 2.156 140 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 140 L C 2.595 179.518 176.870 0.088 0.000 1.095 140 L CA 1.098 55.983 54.840 0.075 0.000 0.770 140 L CB -0.562 41.512 42.059 0.026 0.000 0.914 140 L HN 0.251 nan 8.230 nan 0.000 0.439 141 S N 0.203 115.936 115.700 0.054 0.000 2.368 141 S HA -0.163 4.307 4.470 -0.001 0.000 0.225 141 S C 1.890 176.514 174.600 0.039 0.000 1.030 141 S CA 1.186 59.413 58.200 0.044 0.000 0.999 141 S CB -0.239 62.980 63.200 0.031 0.000 0.844 141 S HN 0.216 nan 8.310 nan 0.000 0.459 142 L N 0.544 121.797 121.223 0.049 0.000 2.012 142 L HA -0.108 4.231 4.340 -0.001 0.000 0.210 142 L C 2.073 178.977 176.870 0.056 0.000 1.073 142 L CA 1.789 56.656 54.840 0.045 0.000 0.748 142 L CB -0.751 41.336 42.059 0.046 0.000 0.891 142 L HN 0.402 nan 8.230 nan 0.000 0.431 143 Y N 0.026 120.306 120.300 -0.034 0.000 2.242 143 Y HA -0.146 4.403 4.550 -0.001 0.000 0.291 143 Y C 2.287 178.164 175.900 -0.037 0.000 1.137 143 Y CA 1.281 59.357 58.100 -0.040 0.000 1.181 143 Y CB -0.587 37.842 38.460 -0.052 0.000 0.989 143 Y HN 0.217 nan 8.280 nan 0.000 0.527 144 A N -0.743 121.963 122.820 -0.191 0.000 2.125 144 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 144 A C 2.120 179.606 177.584 -0.163 0.000 1.156 144 A CA 1.466 53.375 52.037 -0.213 0.000 0.671 144 A CB -1.027 17.938 19.000 -0.057 0.000 0.794 144 A HN 0.483 nan 8.150 nan 0.000 0.459 145 S N -1.824 113.808 115.700 -0.114 0.000 2.622 145 S HA 0.423 4.893 4.470 -0.001 0.000 0.236 145 S C 1.333 175.875 174.600 -0.096 0.000 0.956 145 S CA 0.888 59.041 58.200 -0.079 0.000 0.971 145 S CB -0.542 62.636 63.200 -0.036 0.000 0.782 145 S HN 1.790 nan 8.310 nan 0.000 0.468 146 G N 2.390 111.085 108.800 -0.174 0.000 2.498 146 G HA2 -0.352 3.607 3.960 -0.001 0.000 0.229 146 G HA3 -0.352 3.607 3.960 -0.001 0.000 0.229 146 G C 0.349 175.194 174.900 -0.091 0.000 1.156 146 G CA 0.174 45.178 45.100 -0.161 0.000 0.680 146 G HN 0.930 nan 8.290 nan 0.000 0.512 147 R N 0.438 120.916 120.500 -0.036 0.000 2.574 147 R HA 0.667 5.006 4.340 -0.001 0.000 0.266 147 R C 1.117 177.450 176.300 0.056 0.000 1.157 147 R CA 0.600 56.703 56.100 0.006 0.000 1.187 147 R CB 0.347 30.643 30.300 -0.007 0.000 1.179 147 R HN 0.501 nan 8.270 nan 0.000 0.600 148 T N -3.826 110.738 114.554 0.017 0.000 2.975 148 T HA 0.166 4.515 4.350 -0.001 0.000 0.261 148 T C 0.021 174.682 174.700 -0.066 0.000 0.984 148 T CA -0.192 61.908 62.100 0.000 0.000 0.911 148 T CB 0.395 69.250 68.868 -0.022 0.000 1.127 148 T HN 0.576 nan 8.240 nan 0.000 0.514 149 T N 1.118 115.621 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.099 4.350 -0.001 0.000 0.292 149 T C -0.140 174.541 174.700 -0.032 0.000 1.012 149 T CA -0.334 61.706 62.100 -0.100 0.000 0.982 149 T CB 1.833 70.579 68.868 -0.203 0.000 1.018 149 T HN 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.198 109.992 108.800 -0.009 0.000 2.315 150 G HA2 0.487 4.446 3.960 -0.001 0.000 0.294 150 G HA3 0.487 4.446 3.960 -0.001 0.000 0.294 150 G C -2.198 172.695 174.900 -0.010 0.000 1.300 150 G CA -0.765 44.334 45.100 -0.001 0.000 0.843 150 G HN 0.865 nan 8.290 nan 0.000 0.527 151 I N 0.438 120.998 120.570 -0.017 0.000 2.466 151 I HA 0.653 4.822 4.170 -0.001 0.000 0.289 151 I C -0.828 175.281 176.117 -0.013 0.000 1.026 151 I CA -1.063 60.219 61.300 -0.031 0.000 1.078 151 I CB 1.788 39.752 38.000 -0.061 0.000 1.249 151 I HN 0.342 nan 8.210 nan 0.000 0.429 152 V N 7.883 127.789 119.914 -0.013 0.000 2.407 152 V HA 0.271 4.390 4.120 -0.001 0.000 0.278 152 V C -0.111 175.990 176.094 0.011 0.000 1.037 152 V CA -0.581 61.719 62.300 0.001 0.000 0.900 152 V CB 1.489 33.310 31.823 -0.003 0.000 0.983 152 V HN 0.570 nan 8.190 nan 0.000 0.459 153 L N 4.911 126.148 121.223 0.023 0.000 2.255 153 L HA 0.585 4.924 4.340 -0.001 0.000 0.289 153 L C -0.508 176.382 176.870 0.033 0.000 1.046 153 L CA 0.266 55.125 54.840 0.032 0.000 0.816 153 L CB 0.915 42.998 42.059 0.039 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.896 123.327 120.400 0.050 0.000 2.308 154 D HA 0.504 5.143 4.640 -0.001 0.000 0.242 154 D C -1.420 174.914 176.300 0.058 0.000 1.059 154 D CA 0.021 54.052 54.000 0.053 0.000 0.830 154 D CB 1.862 42.699 40.800 0.062 0.000 1.161 154 D HN 0.424 nan 8.370 nan 0.000 0.494 155 S N 1.943 117.661 115.700 0.029 0.000 2.750 155 S HA 0.683 5.152 4.470 -0.001 0.000 0.276 155 S C 0.002 174.601 174.600 -0.001 0.000 1.165 155 S CA -0.383 57.823 58.200 0.011 0.000 1.047 155 S CB 0.737 63.933 63.200 -0.006 0.000 1.056 155 S HN 0.550 nan 8.310 nan 0.000 0.481 156 G N 2.688 111.495 108.800 0.011 0.000 3.387 156 G HA2 0.264 4.223 3.960 -0.001 0.000 0.194 156 G HA3 0.264 4.223 3.960 -0.001 0.000 0.194 156 G C 0.247 175.147 174.900 0.001 0.000 1.417 156 G CA 0.121 45.223 45.100 0.002 0.000 0.777 156 G HN 0.587 nan 8.290 nan 0.000 0.721 157 D N -1.400 119.004 120.400 0.006 0.000 2.338 157 D HA 0.161 4.800 4.640 -0.001 0.000 0.224 157 D C 2.202 178.497 176.300 -0.008 0.000 0.967 157 D CA 1.336 55.335 54.000 -0.002 0.000 0.896 157 D CB 0.163 40.964 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.503 108.299 108.800 0.004 0.000 2.743 158 G HA2 0.271 4.230 3.960 -0.001 0.000 0.206 158 G HA3 0.271 4.230 3.960 -0.001 0.000 0.206 158 G C 0.084 175.105 174.900 0.200 0.000 1.115 158 G CA 0.386 45.509 45.100 0.038 0.000 0.782 158 G HN 0.211 nan 8.290 nan 0.000 0.524 159 V N -1.438 118.539 119.914 0.105 0.000 2.914 159 V HA 0.788 4.907 4.120 -0.001 0.000 0.314 159 V C -0.599 175.464 176.094 -0.051 0.000 1.084 159 V CA -0.818 61.480 62.300 -0.003 0.000 0.963 159 V CB 1.467 33.261 31.823 -0.048 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.503 115.958 114.554 -0.165 0.000 2.885 160 T HA 0.755 5.105 4.350 -0.001 0.000 0.285 160 T C -1.039 173.515 174.700 -0.243 0.000 1.019 160 T CA -0.242 61.783 62.100 -0.125 0.000 1.010 160 T CB 1.184 69.987 68.868 -0.107 0.000 1.022 160 T HN 0.948 nan 8.240 nan 0.000 0.466 161 H N 0.668 119.717 119.070 -0.035 0.000 3.008 161 H HA 0.513 5.069 4.556 -0.001 0.000 0.354 161 H C -0.983 174.322 175.328 -0.038 0.000 1.252 161 H CA -0.889 55.136 56.048 -0.039 0.000 1.117 161 H CB 1.496 31.238 29.762 -0.033 0.000 1.857 161 H HN 0.481 nan 8.280 nan 0.000 0.547 162 N N 0.588 119.360 118.700 0.120 0.000 2.448 162 N HA 0.444 5.183 4.740 -0.001 0.000 0.279 162 N C -1.689 173.821 175.510 -0.001 0.000 1.025 162 N CA -0.501 52.570 53.050 0.034 0.000 0.898 162 N CB 2.346 40.833 38.487 0.001 0.000 1.303 162 N HN 0.124 nan 8.380 nan 0.000 0.495 163 V N 3.150 123.044 119.914 -0.033 0.000 2.357 163 V HA 0.459 4.579 4.120 -0.001 0.000 0.281 163 V C -2.363 173.680 176.094 -0.085 0.000 1.015 163 V CA -1.777 60.474 62.300 -0.083 0.000 0.827 163 V CB 1.470 33.226 31.823 -0.112 0.000 1.018 163 V HN 0.527 nan 8.190 nan 0.000 0.432 164 P HA 0.427 nan 4.420 nan 0.000 0.276 164 P C -0.663 176.586 177.300 -0.085 0.000 1.243 164 P CA 0.072 63.121 63.100 -0.086 0.000 0.768 164 P CB 0.683 32.321 31.700 -0.103 0.000 0.856 165 I N 3.889 124.437 120.570 -0.036 0.000 2.465 165 I HA 0.369 4.539 4.170 -0.001 0.000 0.291 165 I C -0.814 175.341 176.117 0.063 0.000 1.014 165 I CA -0.871 60.417 61.300 -0.020 0.000 1.093 165 I CB 1.629 39.609 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.546 125.854 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.838 4.550 -0.001 0.000 0.331 166 Y C 0.358 176.311 175.900 0.089 0.000 0.962 166 Y CA -0.600 57.534 58.100 0.058 0.000 1.167 166 Y CB 0.904 39.413 38.460 0.083 0.000 1.148 166 Y HN 0.605 nan 8.280 nan 0.000 0.463 167 E N 4.264 124.207 120.200 -0.428 0.000 2.450 167 E HA -0.286 4.063 4.350 -0.001 0.000 0.244 167 E C 1.126 177.714 176.600 -0.021 0.000 1.226 167 E CA 1.578 57.845 56.400 -0.222 0.000 0.720 167 E CB -1.387 28.178 29.700 -0.224 0.000 1.254 167 E HN 1.231 nan 8.360 nan 0.000 0.399 168 G N -0.632 108.170 108.800 0.004 0.000 2.232 168 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.226 168 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.226 168 G C -0.125 174.832 174.900 0.095 0.000 0.996 168 G CA 0.098 45.217 45.100 0.032 0.000 0.626 168 G HN 0.361 nan 8.290 nan 0.000 0.509 169 Y N 2.773 123.088 120.300 0.026 0.000 2.425 169 Y HA 0.677 5.227 4.550 -0.001 0.000 0.347 169 Y C 0.558 176.479 175.900 0.035 0.000 0.976 169 Y CA -0.738 57.383 58.100 0.035 0.000 1.190 169 Y CB 0.455 38.953 38.460 0.062 0.000 1.136 169 Y HN 0.680 nan 8.280 nan 0.000 0.517 170 A N 7.034 129.616 122.820 -0.397 0.000 2.511 170 A HA 0.282 4.602 4.320 -0.001 0.000 0.242 170 A C -0.534 176.598 177.584 -0.752 0.000 1.069 170 A CA -0.347 51.438 52.037 -0.419 0.000 0.763 170 A CB -0.193 18.639 19.000 -0.279 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.907 126.822 121.223 -0.513 0.000 2.328 171 L HA 0.221 4.560 4.340 -0.001 0.000 0.280 171 L C -1.019 175.506 176.870 -0.574 0.000 1.111 171 L CA -1.540 52.975 54.840 -0.542 0.000 0.909 171 L CB 0.922 42.777 42.059 -0.340 0.000 1.277 171 L HN 0.656 nan 8.230 nan 0.000 0.433 172 P HA -0.279 nan 4.420 nan 0.000 0.219 172 P C 0.987 178.148 177.300 -0.232 0.000 1.158 172 P CA 1.807 64.775 63.100 -0.219 0.000 0.895 172 P CB -0.220 31.475 31.700 -0.009 0.000 0.792 173 H N -1.723 117.334 119.070 -0.022 0.000 2.553 173 H HA 0.466 5.021 4.556 -0.001 0.000 0.269 173 H C 1.196 176.509 175.328 -0.024 0.000 1.011 173 H CA 0.826 56.867 56.048 -0.012 0.000 1.150 173 H CB -0.411 29.351 29.762 0.000 0.000 1.339 173 H HN 0.185 nan 8.280 nan 0.000 0.604 174 A N 0.977 123.547 122.820 -0.417 0.000 2.456 174 A HA 0.275 4.594 4.320 -0.001 0.000 0.237 174 A C 0.869 178.368 177.584 -0.142 0.000 1.217 174 A CA -0.484 51.428 52.037 -0.208 0.000 0.962 174 A CB 0.297 19.156 19.000 -0.235 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.334 122.815 120.570 -0.148 0.000 2.683 175 I HA 0.066 4.235 4.170 -0.001 0.000 0.286 175 I C -0.094 176.015 176.117 -0.012 0.000 1.175 175 I CA 0.770 62.027 61.300 -0.072 0.000 1.429 175 I CB 0.558 38.514 38.000 -0.073 0.000 1.371 175 I HN 0.258 nan 8.210 nan 0.000 0.569 176 M N 7.004 126.619 119.600 0.024 0.000 2.464 176 M HA 0.474 4.954 4.480 -0.001 0.000 0.308 176 M C -0.589 175.720 176.300 0.015 0.000 1.127 176 M CA -0.585 54.719 55.300 0.007 0.000 0.913 176 M CB 2.248 34.835 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.371 122.825 120.500 -0.076 0.000 2.534 177 R HA 0.730 5.069 4.340 -0.001 0.000 0.301 177 R C -2.105 174.051 176.300 -0.239 0.000 0.961 177 R CA -0.689 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.669 31.808 30.300 -0.269 0.000 1.170 177 R HN 0.642 nan 8.270 nan 0.000 0.446 178 L N 4.255 125.313 121.223 -0.275 0.000 2.372 178 L HA 0.386 4.725 4.340 -0.001 0.000 0.273 178 L C -1.194 175.530 176.870 -0.243 0.000 0.989 178 L CA -0.316 54.399 54.840 -0.208 0.000 0.841 178 L CB 1.744 43.709 42.059 -0.156 0.000 1.225 178 L HN 0.640 nan 8.230 nan 0.000 0.414 179 D N 5.840 126.076 120.400 -0.274 0.000 2.767 179 D HA 0.292 4.932 4.640 -0.001 0.000 0.231 179 D C -0.687 175.511 176.300 -0.171 0.000 1.105 179 D CA 0.482 54.279 54.000 -0.339 0.000 1.024 179 D CB -0.401 40.060 40.800 -0.565 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.679 119.474 121.223 -0.117 0.000 2.528 180 L HA 0.865 5.204 4.340 -0.001 0.000 0.267 180 L C -0.942 175.894 176.870 -0.056 0.000 0.961 180 L CA -0.952 53.843 54.840 -0.073 0.000 0.866 180 L CB 1.571 43.571 42.059 -0.098 0.000 1.248 180 L HN -0.058 nan 8.230 nan 0.000 0.404 181 A N 2.574 125.383 122.820 -0.018 0.000 3.005 181 A HA 0.828 5.148 4.320 -0.001 0.000 0.282 181 A C 0.979 178.578 177.584 0.024 0.000 1.218 181 A CA -0.127 51.909 52.037 -0.001 0.000 0.703 181 A CB 0.037 19.040 19.000 0.006 0.000 1.387 181 A HN 1.094 nan 8.150 nan 0.000 0.592 182 G N -0.513 108.307 108.800 0.034 0.000 2.462 182 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.220 182 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.220 182 G C 1.438 176.362 174.900 0.039 0.000 1.121 182 G CA 1.366 46.500 45.100 0.057 0.000 0.758 182 G HN 0.713 nan 8.290 nan 0.000 0.559 183 R N 0.416 120.920 120.500 0.007 0.000 2.062 183 R HA -0.062 4.277 4.340 -0.001 0.000 0.231 183 R C 2.199 178.497 176.300 -0.004 0.000 1.136 183 R CA 1.837 57.926 56.100 -0.018 0.000 0.948 183 R CB -0.335 29.925 30.300 -0.067 0.000 0.845 183 R HN 0.285 nan 8.270 nan 0.000 0.430 184 D N 0.446 120.848 120.400 0.003 0.000 2.123 184 D HA -0.187 4.453 4.640 -0.001 0.000 0.196 184 D C 1.734 178.065 176.300 0.052 0.000 0.992 184 D CA 1.068 55.078 54.000 0.016 0.000 0.833 184 D CB -0.090 40.709 40.800 -0.001 0.000 0.954 184 D HN 0.128 nan 8.370 nan 0.000 0.455 185 L N 0.319 121.578 121.223 0.060 0.000 2.141 185 L HA -0.085 4.254 4.340 -0.001 0.000 0.209 185 L C 2.265 179.203 176.870 0.113 0.000 1.094 185 L CA 1.540 56.444 54.840 0.106 0.000 0.763 185 L CB -0.768 41.365 42.059 0.124 0.000 0.908 185 L HN 0.053 nan 8.230 nan 0.000 0.437 186 T N -1.414 113.177 114.554 0.062 0.000 2.942 186 T HA -0.097 4.252 4.350 -0.001 0.000 0.265 186 T C 1.293 175.984 174.700 -0.014 0.000 1.062 186 T CA 1.179 63.285 62.100 0.009 0.000 1.139 186 T CB -0.097 68.764 68.868 -0.011 0.000 0.883 186 T HN 0.253 nan 8.240 nan 0.000 0.468 187 D N -0.026 120.386 120.400 0.020 0.000 2.277 187 D HA 0.020 4.659 4.640 -0.001 0.000 0.208 187 D C 1.437 177.767 176.300 0.049 0.000 0.962 187 D CA 0.429 54.437 54.000 0.013 0.000 0.865 187 D CB -0.169 40.643 40.800 0.019 0.000 0.939 187 D HN 0.410 nan 8.370 nan 0.000 0.510 188 Y N 1.002 121.285 120.300 -0.028 0.000 2.286 188 Y HA -0.032 4.517 4.550 -0.001 0.000 0.293 188 Y C 1.909 177.792 175.900 -0.029 0.000 1.124 188 Y CA 0.661 58.752 58.100 -0.015 0.000 1.178 188 Y CB -0.324 38.139 38.460 0.005 0.000 1.010 188 Y HN -0.062 nan 8.280 nan 0.000 0.536 189 L N 0.254 121.388 121.223 -0.149 0.000 2.046 189 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 189 L C 2.323 179.035 176.870 -0.263 0.000 1.077 189 L CA 2.227 56.918 54.840 -0.249 0.000 0.747 189 L CB -1.077 40.897 42.059 -0.143 0.000 0.896 189 L HN 0.396 nan 8.230 nan 0.000 0.432 190 M N 0.332 119.799 119.600 -0.221 0.000 2.151 190 M HA -0.300 4.179 4.480 -0.001 0.000 0.256 190 M C 2.204 178.446 176.300 -0.096 0.000 1.072 190 M CA 2.779 57.947 55.300 -0.220 0.000 1.090 190 M CB -0.495 32.016 32.600 -0.149 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.538 120.872 120.400 -0.110 0.000 2.001 191 K HA -0.094 4.225 4.320 -0.001 0.000 0.208 191 K C 1.671 178.186 176.600 -0.141 0.000 1.048 191 K CA 2.281 58.518 56.287 -0.082 0.000 0.932 191 K CB -1.611 30.845 32.500 -0.074 0.000 0.715 191 K HN 0.654 nan 8.250 nan 0.000 0.437 192 I N -1.329 119.052 120.570 -0.315 0.000 2.850 192 I HA -0.053 4.116 4.170 -0.001 0.000 0.266 192 I C 1.656 177.711 176.117 -0.102 0.000 1.257 192 I CA 0.815 61.953 61.300 -0.269 0.000 1.465 192 I CB -0.226 37.514 38.000 -0.433 0.000 1.091 192 I HN 0.094 nan 8.210 nan 0.000 0.467 193 L N 1.455 122.673 121.223 -0.008 0.000 2.357 193 L HA 0.025 4.364 4.340 -0.001 0.000 0.211 193 L C 2.641 179.767 176.870 0.426 0.000 1.075 193 L CA 2.032 57.005 54.840 0.221 0.000 0.830 193 L CB -0.521 41.622 42.059 0.141 0.000 0.996 193 L HN 0.453 nan 8.230 nan 0.000 0.467 194 T N -3.645 111.107 114.554 0.330 0.000 2.904 194 T HA -0.187 4.163 4.350 -0.001 0.000 0.267 194 T C 1.706 176.438 174.700 0.054 0.000 1.059 194 T CA 1.274 63.514 62.100 0.233 0.000 1.137 194 T CB -0.380 68.594 68.868 0.177 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.627 120.836 120.200 0.015 0.000 2.204 195 E HA -0.107 4.242 4.350 -0.001 0.000 0.194 195 E C 2.316 178.866 176.600 -0.083 0.000 0.989 195 E CA 0.252 56.623 56.400 -0.047 0.000 0.824 195 E CB -0.047 29.614 29.700 -0.066 0.000 0.756 195 E HN 0.207 nan 8.360 nan 0.000 0.477 196 R N 0.230 120.684 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.298 4.340 -0.001 0.000 0.199 196 R C 0.211 176.279 176.300 -0.387 0.000 1.018 196 R CA 0.959 56.960 56.100 -0.164 0.000 1.036 196 R CB -0.241 30.032 30.300 -0.045 0.000 0.899 196 R HN 0.286 nan 8.270 nan 0.000 0.473 197 G N 0.443 109.039 108.800 -0.340 0.000 2.683 197 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.234 197 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.234 197 G C -0.962 173.612 174.900 -0.543 0.000 1.135 197 G CA -0.354 44.519 45.100 -0.379 0.000 0.975 197 G HN 0.231 nan 8.290 nan 0.000 0.511 198 Y N -0.809 119.423 120.300 -0.113 0.000 2.715 198 Y HA 0.837 5.386 4.550 -0.001 0.000 0.331 198 Y C 0.304 175.996 175.900 -0.346 0.000 1.197 198 Y CA -1.305 56.641 58.100 -0.257 0.000 1.079 198 Y CB 1.958 40.206 38.460 -0.353 0.000 1.298 198 Y HN 0.338 nan 8.280 nan 0.000 0.477 199 S N 0.783 116.243 115.700 -0.400 0.000 2.720 199 S HA 0.588 5.057 4.470 -0.001 0.000 0.278 199 S C -1.996 172.207 174.600 -0.661 0.000 1.172 199 S CA -0.513 57.446 58.200 -0.402 0.000 1.019 199 S CB -0.034 63.062 63.200 -0.174 0.000 1.049 199 S HN 0.387 nan 8.310 nan 0.000 0.483 200 F N 4.417 124.378 119.950 0.019 0.000 2.307 200 F HA 0.303 4.829 4.527 -0.001 0.000 0.369 200 F C 1.169 176.970 175.800 0.000 0.000 1.076 200 F CA -0.659 57.338 58.000 -0.005 0.000 1.149 200 F CB 0.653 39.641 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.527 118.425 119.914 0.063 0.000 2.484 201 V HA 0.090 4.209 4.120 -0.001 0.000 0.236 201 V C 1.144 177.266 176.094 0.047 0.000 1.062 201 V CA 0.685 63.008 62.300 0.037 0.000 1.081 201 V CB -0.909 30.910 31.823 -0.007 0.000 0.751 201 V HN 0.536 nan 8.190 nan 0.000 0.484 202 T N -2.261 112.318 114.554 0.041 0.000 2.788 202 T HA 0.158 4.507 4.350 -0.001 0.000 0.287 202 T C 1.112 175.842 174.700 0.050 0.000 1.007 202 T CA 0.637 62.760 62.100 0.037 0.000 1.005 202 T CB 1.019 69.903 68.868 0.026 0.000 1.012 202 T HN 0.298 nan 8.240 nan 0.000 0.530 203 T N -0.144 114.432 114.554 0.036 0.000 2.962 203 T HA 0.043 4.392 4.350 -0.001 0.000 0.270 203 T C 1.940 176.663 174.700 0.038 0.000 1.088 203 T CA 1.035 63.156 62.100 0.034 0.000 1.127 203 T CB -0.988 67.892 68.868 0.020 0.000 0.883 203 T HN 0.766 nan 8.240 nan 0.000 0.493 204 A N 0.459 123.304 122.820 0.040 0.000 2.206 204 A HA 0.088 4.407 4.320 -0.001 0.000 0.211 204 A C 2.116 179.744 177.584 0.073 0.000 1.158 204 A CA 0.647 52.711 52.037 0.046 0.000 0.761 204 A CB -0.092 18.931 19.000 0.039 0.000 0.801 204 A HN 0.469 nan 8.150 nan 0.000 0.473 205 E N -0.136 120.123 120.200 0.099 0.000 2.110 205 E HA -0.054 4.296 4.350 -0.001 0.000 0.193 205 E C 2.034 178.730 176.600 0.160 0.000 0.950 205 E CA 0.892 57.404 56.400 0.188 0.000 0.840 205 E CB -0.558 29.276 29.700 0.223 0.000 0.809 205 E HN 0.565 nan 8.360 nan 0.000 0.465 206 R N 2.215 122.779 120.500 0.107 0.000 2.136 206 R HA -0.232 4.107 4.340 -0.001 0.000 0.242 206 R C 2.071 178.346 176.300 -0.042 0.000 1.131 206 R CA 2.434 58.548 56.100 0.023 0.000 0.937 206 R CB -0.650 29.669 30.300 0.032 0.000 0.863 206 R HN 0.203 nan 8.270 nan 0.000 0.435 207 E N -0.469 119.724 120.200 -0.011 0.000 2.085 207 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 207 E C 1.975 178.549 176.600 -0.043 0.000 0.994 207 E CA 1.569 57.958 56.400 -0.018 0.000 0.801 207 E CB -0.232 29.472 29.700 0.007 0.000 0.743 207 E HN 0.564 nan 8.360 nan 0.000 0.453 208 I N 0.093 120.638 120.570 -0.041 0.000 3.001 208 I HA -0.133 4.037 4.170 -0.001 0.000 0.268 208 I C 1.998 177.985 176.117 -0.216 0.000 1.267 208 I CA 0.192 61.449 61.300 -0.071 0.000 1.472 208 I CB 0.199 38.211 38.000 0.020 0.000 1.089 208 I HN 0.098 nan 8.210 nan 0.000 0.468 209 V N 1.070 120.813 119.914 -0.285 0.000 2.490 209 V HA -0.267 3.852 4.120 -0.001 0.000 0.250 209 V C 2.565 178.503 176.094 -0.259 0.000 1.061 209 V CA 2.018 64.070 62.300 -0.413 0.000 1.064 209 V CB -0.579 30.904 31.823 -0.567 0.000 0.670 209 V HN 0.484 nan 8.190 nan 0.000 0.461 210 R N -0.361 120.040 120.500 -0.164 0.000 2.092 210 R HA -0.169 4.170 4.340 -0.001 0.000 0.231 210 R C 2.146 178.402 176.300 -0.073 0.000 1.119 210 R CA 1.838 57.885 56.100 -0.088 0.000 0.970 210 R CB -0.464 29.805 30.300 -0.050 0.000 0.864 210 R HN 0.650 nan 8.270 nan 0.000 0.440 211 D N 0.143 120.487 120.400 -0.094 0.000 2.277 211 D HA -0.075 4.564 4.640 -0.001 0.000 0.208 211 D C 1.846 178.069 176.300 -0.127 0.000 0.962 211 D CA 0.523 54.491 54.000 -0.054 0.000 0.865 211 D CB 0.181 40.989 40.800 0.013 0.000 0.939 211 D HN 0.310 nan 8.370 nan 0.000 0.510 212 I N 0.739 121.122 120.570 -0.312 0.000 2.162 212 I HA -0.214 3.955 4.170 -0.001 0.000 0.238 212 I C 2.694 178.742 176.117 -0.115 0.000 1.076 212 I CA 0.745 61.822 61.300 -0.370 0.000 1.353 212 I CB -0.239 37.469 38.000 -0.486 0.000 1.063 212 I HN -0.071 nan 8.210 nan 0.000 0.408 213 K N 1.196 121.553 120.400 -0.072 0.000 2.034 213 K HA -0.286 4.033 4.320 -0.001 0.000 0.214 213 K C 1.940 178.629 176.600 0.149 0.000 1.051 213 K CA 2.185 58.508 56.287 0.059 0.000 0.931 213 K CB -0.122 32.418 32.500 0.066 0.000 0.715 213 K HN 0.352 nan 8.250 nan 0.000 0.446 214 E N 0.153 120.404 120.200 0.085 0.000 2.031 214 E HA -0.183 4.167 4.350 -0.001 0.000 0.193 214 E C 2.203 178.872 176.600 0.115 0.000 0.994 214 E CA 1.516 57.964 56.400 0.080 0.000 0.800 214 E CB 0.020 29.736 29.700 0.027 0.000 0.752 214 E HN 0.319 nan 8.360 nan 0.000 0.447 215 K N 0.359 120.825 120.400 0.111 0.000 2.025 215 K HA -0.049 4.270 4.320 -0.001 0.000 0.207 215 K C 2.143 178.860 176.600 0.194 0.000 1.049 215 K CA 0.971 57.348 56.287 0.150 0.000 0.933 215 K CB 0.027 32.636 32.500 0.181 0.000 0.714 215 K HN 0.123 nan 8.250 nan 0.000 0.438 216 L N 0.253 121.574 121.223 0.164 0.000 2.513 216 L HA 0.103 4.442 4.340 -0.001 0.000 0.222 216 L C 0.846 177.834 176.870 0.197 0.000 1.096 216 L CA -0.422 54.502 54.840 0.140 0.000 0.857 216 L CB 0.271 42.364 42.059 0.057 0.000 1.026 216 L HN 0.104 nan 8.230 nan 0.000 0.469 217 C N 0.606 120.074 119.300 0.279 0.000 2.644 217 C HA 0.270 4.729 4.460 -0.001 0.000 0.417 217 C C -0.009 175.383 174.990 0.669 0.000 1.304 217 C CA -0.136 59.105 59.018 0.371 0.000 2.035 217 C CB -0.390 27.510 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.628 121.056 120.300 0.214 0.000 2.536 218 Y HA 0.584 5.134 4.550 -0.001 0.000 0.347 218 Y C -0.062 175.990 175.900 0.254 0.000 1.000 218 Y CA -1.124 57.114 58.100 0.229 0.000 1.051 218 Y CB 1.482 40.077 38.460 0.224 0.000 1.259 218 Y HN 0.313 nan 8.280 nan 0.000 0.468 219 V N 2.726 122.776 119.914 0.227 0.000 2.349 219 V HA 0.669 4.788 4.120 -0.001 0.000 0.284 219 V C -0.086 175.831 176.094 -0.295 0.000 1.014 219 V CA -1.059 61.327 62.300 0.143 0.000 0.826 219 V CB 0.863 32.811 31.823 0.208 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.052 128.387 122.820 -0.809 0.000 2.354 220 A HA 0.805 5.124 4.320 -0.001 0.000 0.269 220 A C -0.140 176.743 177.584 -1.169 0.000 1.109 220 A CA -0.427 51.073 52.037 -0.895 0.000 0.800 220 A CB 0.446 18.957 19.000 -0.815 0.000 1.045 220 A HN 0.976 nan 8.150 nan 0.000 0.489 221 L N -0.101 120.757 121.223 -0.607 0.000 2.292 221 L HA 0.649 4.988 4.340 -0.001 0.000 0.284 221 L C -0.030 176.620 176.870 -0.366 0.000 1.065 221 L CA -0.579 53.990 54.840 -0.451 0.000 0.806 221 L CB 0.601 42.491 42.059 -0.282 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.782 122.007 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.381 4.640 -0.001 0.000 0.239 222 D C 0.138 176.350 176.300 -0.147 0.000 1.136 222 D CA 0.558 54.456 54.000 -0.170 0.000 0.898 222 D CB -0.643 40.078 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.699 120.544 119.950 -0.174 0.000 2.502 223 F HA 0.034 4.561 4.527 -0.001 0.000 0.298 223 F C 2.243 177.999 175.800 -0.073 0.000 1.111 223 F CA 1.362 59.257 58.000 -0.175 0.000 1.445 223 F CB -0.079 38.886 39.000 -0.058 0.000 1.081 223 F HN 0.504 nan 8.300 nan 0.000 0.558 224 E N 0.366 120.637 120.200 0.117 0.000 2.001 224 E HA -0.204 4.145 4.350 -0.001 0.000 0.195 224 E C 0.818 177.452 176.600 0.057 0.000 1.002 224 E CA 1.251 57.700 56.400 0.082 0.000 0.819 224 E CB -0.286 29.436 29.700 0.038 0.000 0.769 224 E HN 0.194 nan 8.360 nan 0.000 0.454 225 N N 0.818 119.525 118.700 0.011 0.000 2.597 225 N HA -0.012 4.728 4.740 -0.001 0.000 0.269 225 N C 0.078 175.573 175.510 -0.025 0.000 1.204 225 N CA 0.178 53.230 53.050 0.002 0.000 0.947 225 N CB 0.909 39.388 38.487 -0.012 0.000 1.258 225 N HN 0.244 nan 8.380 nan 0.000 0.508 226 E N -0.137 120.043 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.559 4.350 -0.001 0.000 0.208 226 E C 1.685 178.365 176.600 0.132 0.000 0.820 226 E CA 0.282 56.605 56.400 -0.128 0.000 1.143 226 E CB 0.256 29.648 29.700 -0.512 0.000 1.150 226 E HN 0.026 nan 8.360 nan 0.000 0.540 227 M N 0.512 120.265 119.600 0.256 0.000 2.099 227 M HA 0.054 4.533 4.480 -0.001 0.000 0.262 227 M C 2.251 178.659 176.300 0.181 0.000 1.067 227 M CA 1.673 57.174 55.300 0.335 0.000 1.124 227 M CB -1.249 31.508 32.600 0.261 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.487 123.376 122.820 0.114 0.000 1.917 228 A HA -0.188 4.131 4.320 -0.001 0.000 0.219 228 A C 2.291 179.916 177.584 0.070 0.000 1.182 228 A CA 2.630 54.711 52.037 0.072 0.000 0.633 228 A CB -1.329 17.699 19.000 0.047 0.000 0.819 228 A HN 0.574 nan 8.150 nan 0.000 0.448 229 T N 0.420 115.017 114.554 0.073 0.000 2.746 229 T HA -0.030 4.320 4.350 -0.001 0.000 0.267 229 T C 2.153 176.910 174.700 0.096 0.000 1.039 229 T CA 1.598 63.739 62.100 0.069 0.000 1.142 229 T CB -0.607 68.295 68.868 0.055 0.000 0.866 229 T HN 0.649 nan 8.240 nan 0.000 0.444 230 A N 1.800 124.710 122.820 0.151 0.000 1.917 230 A HA 0.071 4.391 4.320 -0.001 0.000 0.219 230 A C 2.713 180.347 177.584 0.084 0.000 1.182 230 A CA 2.011 54.138 52.037 0.149 0.000 0.633 230 A CB -1.246 17.871 19.000 0.194 0.000 0.819 230 A HN 0.565 nan 8.150 nan 0.000 0.448 231 A N -0.639 122.225 122.820 0.073 0.000 1.877 231 A HA -0.055 4.264 4.320 -0.001 0.000 0.216 231 A C 2.386 179.991 177.584 0.035 0.000 1.186 231 A CA 1.973 54.037 52.037 0.046 0.000 0.620 231 A CB -0.906 18.120 19.000 0.043 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 S N -0.132 115.591 115.700 0.037 0.000 2.442 232 S HA -0.005 4.465 4.470 -0.001 0.000 0.236 232 S C 0.730 175.347 174.600 0.028 0.000 1.007 232 S CA 0.831 59.049 58.200 0.029 0.000 0.965 232 S CB -0.467 62.750 63.200 0.028 0.000 0.773 232 S HN 0.616 nan 8.310 nan 0.000 0.504 233 S N 1.929 117.650 115.700 0.037 0.000 3.310 233 S HA -0.120 4.349 4.470 -0.001 0.000 0.431 233 S C 0.414 175.033 174.600 0.031 0.000 0.807 233 S CA 0.249 58.470 58.200 0.036 0.000 1.358 233 S CB -0.911 62.304 63.200 0.027 0.000 1.027 233 S HN 0.807 nan 8.310 nan 0.000 0.666 234 S N 1.685 117.408 115.700 0.039 0.000 2.671 234 S HA 0.645 5.114 4.470 -0.001 0.000 0.272 234 S C 0.853 175.474 174.600 0.034 0.000 1.174 234 S CA -0.263 57.957 58.200 0.035 0.000 1.004 234 S CB 1.119 64.342 63.200 0.039 0.000 1.077 234 S HN 1.166 nan 8.310 nan 0.000 0.553 235 S N 0.493 116.211 115.700 0.030 0.000 3.456 235 S HA 0.188 4.657 4.470 -0.001 0.000 0.229 235 S C 0.977 175.595 174.600 0.030 0.000 1.416 235 S CA -0.387 57.829 58.200 0.027 0.000 1.197 235 S CB -1.288 61.926 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.119 119.128 121.223 0.039 0.000 2.354 236 L HA 0.393 4.732 4.340 -0.001 0.000 0.212 236 L C 0.742 177.628 176.870 0.027 0.000 1.091 236 L CA -0.063 54.805 54.840 0.047 0.000 0.828 236 L CB -0.441 41.673 42.059 0.092 0.000 0.973 236 L HN 0.113 nan 8.230 nan 0.000 0.461 237 E N 2.253 122.469 120.200 0.027 0.000 2.459 237 E HA 0.028 4.377 4.350 -0.001 0.000 0.264 237 E C -0.654 175.951 176.600 0.008 0.000 1.055 237 E CA 0.649 57.060 56.400 0.018 0.000 0.957 237 E CB 0.634 30.350 29.700 0.026 0.000 0.952 237 E HN 0.078 nan 8.360 nan 0.000 0.448 238 K N 0.713 121.120 120.400 0.012 0.000 2.656 238 K HA 0.199 4.518 4.320 -0.001 0.000 0.253 238 K C -1.319 175.311 176.600 0.051 0.000 1.002 238 K CA -0.153 56.145 56.287 0.019 0.000 0.880 238 K CB 1.602 34.096 32.500 -0.011 0.000 1.232 238 K HN 0.223 nan 8.250 nan 0.000 0.456 239 S N 2.982 118.717 115.700 0.058 0.000 2.475 239 S HA 0.365 4.835 4.470 -0.001 0.000 0.281 239 S C -1.341 173.321 174.600 0.103 0.000 1.198 239 S CA -0.415 57.833 58.200 0.080 0.000 1.063 239 S CB 0.169 63.403 63.200 0.057 0.000 0.972 239 S HN 0.452 nan 8.310 nan 0.000 0.486 240 Y N 3.068 123.361 120.300 -0.012 0.000 2.360 240 Y HA 0.418 4.967 4.550 -0.001 0.000 0.337 240 Y C -0.015 175.875 175.900 -0.016 0.000 1.039 240 Y CA -0.903 57.190 58.100 -0.012 0.000 1.109 240 Y CB 0.915 39.365 38.460 -0.018 0.000 1.201 240 Y HN 0.628 nan 8.280 nan 0.000 0.458 241 E N 5.564 125.591 120.200 -0.288 0.000 2.167 241 E HA 0.290 4.639 4.350 -0.001 0.000 0.284 241 E C -0.932 175.576 176.600 -0.153 0.000 1.016 241 E CA -0.537 55.768 56.400 -0.159 0.000 0.817 241 E CB 0.720 30.325 29.700 -0.158 0.000 1.080 241 E HN 0.781 nan 8.360 nan 0.000 0.397 242 L N 5.986 127.248 121.223 0.064 0.000 2.416 242 L HA 0.103 4.442 4.340 -0.001 0.000 0.212 242 L C -1.441 175.475 176.870 0.076 0.000 1.200 242 L CA -0.612 54.321 54.840 0.155 0.000 0.841 242 L CB -0.127 42.003 42.059 0.118 0.000 1.299 242 L HN 0.637 nan 8.230 nan 0.000 0.538 243 P HA -0.121 nan 4.420 nan 0.000 0.217 243 P C -0.539 176.772 177.300 0.018 0.000 1.148 243 P CA 1.267 64.394 63.100 0.046 0.000 0.828 243 P CB -0.134 31.596 31.700 0.050 0.000 0.783 244 D N -2.229 118.182 120.400 0.018 0.000 2.541 244 D HA 0.102 4.742 4.640 -0.001 0.000 0.276 244 D C 1.642 177.941 176.300 -0.002 0.000 1.190 244 D CA -0.205 53.798 54.000 0.006 0.000 1.095 244 D CB -0.142 40.662 40.800 0.008 0.000 1.173 244 D HN -0.034 nan 8.370 nan 0.000 0.604 245 G N -0.881 107.916 108.800 -0.004 0.000 2.414 245 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.215 245 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.215 245 G C 1.039 175.938 174.900 -0.001 0.000 1.188 245 G CA 0.192 45.288 45.100 -0.007 0.000 0.783 245 G HN 0.500 nan 8.290 nan 0.000 0.537 246 Q N 1.300 121.103 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.240 4.340 -0.001 0.000 0.323 246 Q C 0.571 176.580 176.000 0.014 0.000 1.097 246 Q CA 0.226 56.034 55.803 0.008 0.000 1.177 246 Q CB -1.059 27.680 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.309 121.234 119.914 0.018 0.000 2.409 247 V HA 0.187 4.306 4.120 -0.001 0.000 0.270 247 V C 0.617 176.733 176.094 0.036 0.000 1.019 247 V CA -0.293 62.023 62.300 0.027 0.000 1.066 247 V CB 0.092 31.927 31.823 0.021 0.000 1.021 247 V HN 0.419 nan 8.190 nan 0.000 0.476 248 I N 4.661 125.243 120.570 0.019 0.000 2.440 248 I HA 0.505 4.674 4.170 -0.001 0.000 0.294 248 I C 0.532 176.671 176.117 0.037 0.000 0.995 248 I CA 0.289 61.545 61.300 -0.074 0.000 1.306 248 I CB 1.797 39.640 38.000 -0.261 0.000 1.407 248 I HN 0.835 nan 8.210 nan 0.000 0.501 249 T N 7.162 121.797 114.554 0.135 0.000 2.823 249 T HA 0.664 5.013 4.350 -0.001 0.000 0.279 249 T C -0.794 174.002 174.700 0.160 0.000 0.998 249 T CA -0.419 61.763 62.100 0.137 0.000 0.994 249 T CB 0.551 69.496 68.868 0.129 0.000 0.960 249 T HN 0.330 nan 8.240 nan 0.000 0.448 250 I N 4.317 124.937 120.570 0.083 0.000 2.497 250 I HA 0.434 4.604 4.170 -0.001 0.000 0.284 250 I C 0.842 176.965 176.117 0.010 0.000 1.060 250 I CA -0.274 61.054 61.300 0.046 0.000 1.071 250 I CB 1.862 39.864 38.000 0.005 0.000 1.216 250 I HN 0.822 nan 8.210 nan 0.000 0.442 251 G N 3.905 112.703 108.800 -0.003 0.000 2.724 251 G HA2 -0.020 3.939 3.960 -0.001 0.000 0.217 251 G HA3 -0.020 3.939 3.960 -0.001 0.000 0.217 251 G C 0.906 175.775 174.900 -0.052 0.000 1.251 251 G CA 0.347 45.440 45.100 -0.011 0.000 0.867 251 G HN 0.551 nan 8.290 nan 0.000 0.590 252 N N 1.322 119.955 118.700 -0.112 0.000 2.176 252 N HA -0.020 4.719 4.740 -0.001 0.000 0.187 252 N C 1.961 177.108 175.510 -0.606 0.000 1.043 252 N CA 1.094 53.967 53.050 -0.296 0.000 0.851 252 N CB -0.237 38.148 38.487 -0.170 0.000 1.018 252 N HN 0.279 nan 8.380 nan 0.000 0.436 253 E N 2.204 122.181 120.200 -0.371 0.000 2.253 253 E HA -0.336 4.013 4.350 -0.001 0.000 0.202 253 E C 1.622 178.082 176.600 -0.233 0.000 1.014 253 E CA 1.029 57.247 56.400 -0.304 0.000 0.823 253 E CB -0.587 29.004 29.700 -0.181 0.000 0.736 253 E HN 0.411 nan 8.360 nan 0.000 0.478 254 R N 0.655 121.040 120.500 -0.192 0.000 2.196 254 R HA -0.226 4.113 4.340 -0.001 0.000 0.259 254 R C 2.127 178.483 176.300 0.094 0.000 1.154 254 R CA 2.536 58.602 56.100 -0.058 0.000 0.976 254 R CB -0.364 29.896 30.300 -0.066 0.000 0.888 254 R HN 0.468 nan 8.270 nan 0.000 0.453 255 F N -2.211 117.843 119.950 0.173 0.000 2.724 255 F HA 0.369 4.896 4.527 -0.001 0.000 0.306 255 F C 1.478 177.370 175.800 0.153 0.000 1.100 255 F CA -0.580 57.613 58.000 0.322 0.000 1.255 255 F CB -0.203 39.136 39.000 0.563 0.000 1.072 255 F HN -0.231 nan 8.300 nan 0.000 0.589 256 R N 0.042 120.498 120.500 -0.072 0.000 2.189 256 R HA -0.088 4.251 4.340 -0.001 0.000 0.223 256 R C 2.166 178.649 176.300 0.305 0.000 1.092 256 R CA 1.209 57.373 56.100 0.106 0.000 0.989 256 R CB -1.069 29.213 30.300 -0.030 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.429 120.842 119.300 0.189 0.000 2.508 257 C HA 0.045 4.504 4.460 -0.001 0.000 0.280 257 C C -0.607 174.374 174.990 -0.015 0.000 1.262 257 C CA 0.491 59.643 59.018 0.223 0.000 1.706 257 C CB -0.828 26.959 27.740 0.078 0.000 2.078 257 C HN 0.213 nan 8.230 nan 0.000 0.480 258 P HA -0.054 nan 4.420 nan 0.000 0.225 258 P C 1.263 178.514 177.300 -0.082 0.000 1.156 258 P CA 1.144 64.092 63.100 -0.254 0.000 0.787 258 P CB -0.286 31.199 31.700 -0.360 0.000 0.802 259 E N -0.717 119.322 120.200 -0.268 0.000 2.331 259 E HA -0.142 4.207 4.350 -0.001 0.000 0.199 259 E C 1.090 177.262 176.600 -0.712 0.000 1.008 259 E CA 1.115 57.131 56.400 -0.640 0.000 0.843 259 E CB -0.251 28.716 29.700 -1.221 0.000 0.761 259 E HN 0.207 nan 8.360 nan 0.000 0.507 260 T N 0.832 115.021 114.554 -0.609 0.000 2.821 260 T HA -0.125 4.224 4.350 -0.001 0.000 0.267 260 T C 1.776 176.199 174.700 -0.461 0.000 1.046 260 T CA 0.749 62.463 62.100 -0.643 0.000 1.139 260 T CB -0.118 68.458 68.868 -0.487 0.000 0.871 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.281 120.690 121.223 -0.420 0.000 2.187 261 L HA -0.069 4.271 4.340 -0.001 0.000 0.213 261 L C 1.956 178.462 176.870 -0.607 0.000 1.100 261 L CA 1.279 55.822 54.840 -0.494 0.000 0.765 261 L CB -0.489 41.220 42.059 -0.583 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.056 118.842 119.950 -0.088 0.000 2.582 262 F HA 0.070 4.596 4.527 -0.001 0.000 0.290 262 F C 0.833 176.601 175.800 -0.053 0.000 1.115 262 F CA -0.044 57.971 58.000 0.024 0.000 1.445 262 F CB 0.069 39.073 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.081 119.789 119.800 -0.154 0.000 2.454 263 Q HA 0.277 4.616 4.340 -0.001 0.000 0.255 263 Q C -2.151 173.673 176.000 -0.293 0.000 1.034 263 Q CA -1.594 54.070 55.803 -0.233 0.000 0.736 263 Q CB 1.610 30.093 28.738 -0.424 0.000 1.210 263 Q HN -0.079 nan 8.270 nan 0.000 0.500 264 P HA -0.132 nan 4.420 nan 0.000 0.229 264 P C 0.757 178.021 177.300 -0.060 0.000 1.160 264 P CA 0.789 63.810 63.100 -0.131 0.000 0.777 264 P CB 0.417 32.058 31.700 -0.098 0.000 0.814 265 S N -1.528 114.176 115.700 0.006 0.000 2.440 265 S HA -0.165 4.305 4.470 -0.001 0.000 0.238 265 S C 1.566 176.261 174.600 0.158 0.000 1.010 265 S CA 0.924 59.171 58.200 0.078 0.000 0.972 265 S CB -1.570 61.691 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.356 122.222 119.950 -0.140 0.000 2.333 266 F HA 0.190 4.717 4.527 -0.001 0.000 0.300 266 F C 1.642 177.300 175.800 -0.236 0.000 1.083 266 F CA -0.240 57.640 58.000 -0.201 0.000 1.395 266 F CB -0.488 38.271 39.000 -0.402 0.000 1.056 266 F HN 0.386 nan 8.300 nan 0.000 0.529 267 I N -4.202 116.351 120.570 -0.029 0.000 3.658 267 I HA 0.545 4.714 4.170 -0.001 0.000 0.328 267 I C 1.162 177.272 176.117 -0.012 0.000 1.567 267 I CA 0.094 61.364 61.300 -0.050 0.000 1.078 267 I CB 0.219 38.138 38.000 -0.135 0.000 1.267 267 I HN 0.027 nan 8.210 nan 0.000 0.495 268 G N 1.830 110.634 108.800 0.006 0.000 2.203 268 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.263 268 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.263 268 G C 0.102 174.996 174.900 -0.010 0.000 1.012 268 G CA 0.404 45.506 45.100 0.004 0.000 0.749 268 G HN 0.498 nan 8.290 nan 0.000 0.512 269 M N -0.105 119.482 119.600 -0.022 0.000 2.209 269 M HA 0.303 4.782 4.480 -0.001 0.000 0.355 269 M C 0.875 177.160 176.300 -0.025 0.000 1.171 269 M CA -0.509 54.770 55.300 -0.034 0.000 1.069 269 M CB 1.179 33.744 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.907 121.093 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.383 4.350 -0.001 0.000 0.194 270 E C 0.660 177.245 176.600 -0.024 0.000 1.041 270 E CA 0.121 56.511 56.400 -0.017 0.000 0.874 270 E CB 0.211 29.904 29.700 -0.012 0.000 0.914 270 E HN 0.745 nan 8.360 nan 0.000 0.498 271 S N 0.556 116.233 115.700 -0.038 0.000 2.580 271 S HA 0.366 4.835 4.470 -0.001 0.000 0.266 271 S C 0.616 175.188 174.600 -0.047 0.000 1.354 271 S CA -0.288 57.883 58.200 -0.048 0.000 1.008 271 S CB 1.337 64.497 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.399 124.188 122.820 -0.051 0.000 2.310 272 A HA 0.664 4.983 4.320 -0.001 0.000 0.260 272 A C 0.745 178.277 177.584 -0.085 0.000 1.112 272 A CA -0.165 51.836 52.037 -0.060 0.000 0.804 272 A CB -0.585 18.378 19.000 -0.062 0.000 1.081 272 A HN 1.345 nan 8.150 nan 0.000 0.499 273 G N -1.363 107.370 108.800 -0.111 0.000 2.471 273 G HA2 0.468 4.428 3.960 -0.001 0.000 0.332 273 G HA3 0.468 4.428 3.960 -0.001 0.000 0.332 273 G C 0.659 175.466 174.900 -0.156 0.000 1.176 273 G CA -0.488 44.552 45.100 -0.099 0.000 0.949 273 G HN 0.506 nan 8.290 nan 0.000 0.488 274 I N 0.744 121.260 120.570 -0.090 0.000 2.242 274 I HA -0.385 3.784 4.170 -0.001 0.000 0.242 274 I C 2.811 178.960 176.117 0.052 0.000 0.998 274 I CA 2.551 63.830 61.300 -0.035 0.000 1.283 274 I CB -0.274 37.647 38.000 -0.132 0.000 0.985 274 I HN 0.775 nan 8.210 nan 0.000 0.415 275 H N -0.566 118.626 119.070 0.202 0.000 2.395 275 H HA -0.015 4.540 4.556 -0.001 0.000 0.299 275 H C 1.890 177.317 175.328 0.164 0.000 1.070 275 H CA 1.502 57.676 56.048 0.210 0.000 1.356 275 H CB -0.761 29.149 29.762 0.247 0.000 1.401 275 H HN 0.508 nan 8.280 nan 0.000 0.524 276 E N 0.401 120.187 120.200 -0.691 0.000 2.107 276 E HA -0.072 4.277 4.350 -0.001 0.000 0.191 276 E C 1.954 178.531 176.600 -0.038 0.000 0.982 276 E CA 1.299 57.527 56.400 -0.287 0.000 0.809 276 E CB 0.165 29.673 29.700 -0.320 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.235 114.738 114.554 -0.085 0.000 2.857 277 T HA -0.095 4.255 4.350 -0.001 0.000 0.266 277 T C 1.923 176.632 174.700 0.016 0.000 1.048 277 T CA 1.378 63.463 62.100 -0.026 0.000 1.139 277 T CB -0.232 68.600 68.868 -0.059 0.000 0.874 277 T HN 0.150 nan 8.240 nan 0.000 0.455 278 T N 0.964 115.545 114.554 0.044 0.000 2.665 278 T HA -0.164 4.185 4.350 -0.001 0.000 0.268 278 T C 1.566 176.293 174.700 0.045 0.000 1.035 278 T CA 1.544 63.677 62.100 0.054 0.000 1.151 278 T CB -0.481 68.454 68.868 0.112 0.000 0.862 278 T HN 0.504 nan 8.240 nan 0.000 0.438 279 Y N 1.987 122.287 120.300 0.000 0.000 2.163 279 Y HA -0.107 4.442 4.550 -0.001 0.000 0.288 279 Y C 2.144 178.038 175.900 -0.010 0.000 1.136 279 Y CA 1.524 59.637 58.100 0.022 0.000 1.147 279 Y CB -0.548 37.961 38.460 0.081 0.000 0.987 279 Y HN 0.262 nan 8.280 nan 0.000 0.509 280 N N -0.946 117.814 118.700 0.100 0.000 2.223 280 N HA -0.189 4.550 4.740 -0.001 0.000 0.185 280 N C 1.999 177.451 175.510 -0.095 0.000 1.016 280 N CA 1.017 54.068 53.050 0.002 0.000 0.863 280 N CB -0.261 38.264 38.487 0.063 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.634 116.281 115.700 -0.088 0.000 2.359 281 S HA -0.041 4.428 4.470 -0.001 0.000 0.224 281 S C 1.825 176.332 174.600 -0.154 0.000 1.035 281 S CA 0.894 59.033 58.200 -0.101 0.000 1.018 281 S CB -0.138 63.010 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.309 120.736 120.570 -0.239 0.000 2.202 282 I HA -0.122 4.047 4.170 -0.001 0.000 0.242 282 I C 1.835 177.766 176.117 -0.311 0.000 1.091 282 I CA 1.048 62.148 61.300 -0.335 0.000 1.368 282 I CB -0.186 37.475 38.000 -0.565 0.000 1.058 282 I HN 0.283 nan 8.210 nan 0.000 0.410 283 M N 0.179 119.550 119.600 -0.382 0.000 2.691 283 M HA -0.028 4.451 4.480 -0.001 0.000 0.227 283 M C 1.492 177.722 176.300 -0.117 0.000 1.120 283 M CA 1.090 56.240 55.300 -0.251 0.000 1.034 283 M CB -0.378 32.043 32.600 -0.299 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.667 118.677 120.400 -0.095 0.000 2.353 284 K HA 0.187 4.506 4.320 -0.001 0.000 0.195 284 K C -0.079 176.532 176.600 0.019 0.000 1.031 284 K CA -0.023 56.250 56.287 -0.023 0.000 1.079 284 K CB 0.479 32.973 32.500 -0.009 0.000 0.857 284 K HN 0.285 nan 8.250 nan 0.000 0.535 285 C N 1.204 120.490 119.300 -0.023 0.000 2.325 285 C HA 0.189 4.649 4.460 -0.001 0.000 0.370 285 C C 0.407 175.393 174.990 -0.006 0.000 1.217 285 C CA -0.980 58.041 59.018 0.005 0.000 2.254 285 C CB 1.043 28.758 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.124 120.519 120.400 -0.008 0.000 2.423 286 D HA 0.063 4.702 4.640 -0.001 0.000 0.238 286 D C 0.859 177.141 176.300 -0.031 0.000 1.142 286 D CA -0.054 53.926 54.000 -0.033 0.000 0.884 286 D CB 0.488 41.247 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.180 122.738 120.570 -0.020 0.000 2.208 287 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 287 I C 1.850 177.975 176.117 0.013 0.000 1.097 287 I CA 1.250 62.550 61.300 -0.000 0.000 1.363 287 I CB -0.545 37.457 38.000 0.003 0.000 1.051 287 I HN 0.426 nan 8.210 nan 0.000 0.413 288 D N 0.881 121.280 120.400 -0.003 0.000 2.219 288 D HA -0.054 4.585 4.640 -0.001 0.000 0.205 288 D C 2.201 178.517 176.300 0.026 0.000 0.970 288 D CA 1.569 55.574 54.000 0.009 0.000 0.851 288 D CB -0.009 40.784 40.800 -0.011 0.000 0.943 288 D HN 0.580 nan 8.370 nan 0.000 0.488 289 I N -1.909 118.662 120.570 0.002 0.000 3.603 289 I HA 0.084 4.253 4.170 -0.001 0.000 0.297 289 I C 1.867 178.024 176.117 0.065 0.000 1.269 289 I CA 0.032 61.365 61.300 0.055 0.000 1.361 289 I CB 0.066 38.074 38.000 0.012 0.000 1.063 289 I HN -0.276 nan 8.210 nan 0.000 0.448 290 R N 2.534 123.058 120.500 0.041 0.000 2.152 290 R HA -0.096 4.243 4.340 -0.001 0.000 0.232 290 R C 2.084 178.485 176.300 0.168 0.000 1.117 290 R CA 1.346 57.469 56.100 0.037 0.000 0.981 290 R CB -0.447 29.895 30.300 0.069 0.000 0.870 290 R HN 0.549 nan 8.270 nan 0.000 0.451 291 K N 0.841 121.346 120.400 0.175 0.000 2.211 291 K HA -0.122 4.198 4.320 -0.001 0.000 0.203 291 K C 0.910 177.616 176.600 0.176 0.000 1.050 291 K CA 1.368 57.779 56.287 0.206 0.000 0.945 291 K CB -0.068 32.508 32.500 0.127 0.000 0.732 291 K HN 0.045 nan 8.250 nan 0.000 0.451 292 D N 1.373 121.851 120.400 0.130 0.000 2.084 292 D HA -0.074 4.566 4.640 -0.001 0.000 0.196 292 D C 2.088 178.434 176.300 0.078 0.000 0.985 292 D CA 0.810 54.873 54.000 0.104 0.000 0.826 292 D CB -0.126 40.749 40.800 0.125 0.000 0.978 292 D HN 0.035 nan 8.370 nan 0.000 0.456 293 L N 0.375 121.621 121.223 0.038 0.000 2.043 293 L HA -0.206 4.133 4.340 -0.001 0.000 0.212 293 L C 2.324 179.174 176.870 -0.034 0.000 1.075 293 L CA 1.397 56.214 54.840 -0.038 0.000 0.752 293 L CB -1.217 40.764 42.059 -0.131 0.000 0.891 293 L HN 0.145 nan 8.230 nan 0.000 0.432 294 Y N -0.746 119.575 120.300 0.036 0.000 2.293 294 Y HA -0.077 4.472 4.550 -0.001 0.000 0.291 294 Y C 2.274 178.196 175.900 0.038 0.000 1.137 294 Y CA 0.954 59.078 58.100 0.041 0.000 1.202 294 Y CB -0.526 37.960 38.460 0.044 0.000 0.990 294 Y HN 0.148 nan 8.280 nan 0.000 0.537 295 A N -0.747 122.186 122.820 0.189 0.000 2.337 295 A HA 0.135 4.454 4.320 -0.001 0.000 0.227 295 A C 0.391 178.021 177.584 0.077 0.000 1.259 295 A CA 0.136 52.243 52.037 0.117 0.000 0.870 295 A CB -0.377 18.677 19.000 0.089 0.000 0.927 295 A HN 0.356 nan 8.150 nan 0.000 0.497 296 N N 0.530 119.272 118.700 0.069 0.000 2.673 296 N HA 0.068 4.808 4.740 -0.001 0.000 0.265 296 N C -1.476 174.052 175.510 0.031 0.000 1.709 296 N CA -0.149 52.925 53.050 0.040 0.000 0.792 296 N CB 0.390 38.892 38.487 0.025 0.000 1.286 296 N HN 0.305 nan 8.380 nan 0.000 0.506 297 N N 0.582 119.309 118.700 0.044 0.000 2.469 297 N HA 0.216 4.955 4.740 -0.001 0.000 0.239 297 N C -0.745 174.785 175.510 0.034 0.000 1.053 297 N CA -0.121 52.953 53.050 0.040 0.000 0.937 297 N CB 0.950 39.478 38.487 0.068 0.000 1.163 297 N HN 0.005 nan 8.380 nan 0.000 0.509 298 V N 3.948 123.875 119.914 0.022 0.000 2.481 298 V HA 0.355 4.474 4.120 -0.001 0.000 0.286 298 V C 0.179 176.285 176.094 0.019 0.000 1.042 298 V CA -0.489 61.822 62.300 0.017 0.000 0.928 298 V CB 1.418 33.247 31.823 0.010 0.000 0.986 298 V HN 0.648 nan 8.190 nan 0.000 0.462 299 M N 4.641 124.252 119.600 0.018 0.000 2.336 299 M HA 0.577 5.056 4.480 -0.001 0.000 0.342 299 M C -0.199 176.104 176.300 0.005 0.000 1.128 299 M CA 0.287 55.597 55.300 0.017 0.000 1.016 299 M CB 1.835 34.447 32.600 0.021 0.000 1.665 299 M HN 0.840 nan 8.290 nan 0.000 0.445 300 S N 2.141 117.844 115.700 0.005 0.000 2.579 300 S HA 1.016 5.485 4.470 -0.001 0.000 0.272 300 S C -0.519 174.075 174.600 -0.010 0.000 1.141 300 S CA -0.267 57.931 58.200 -0.003 0.000 0.843 300 S CB 1.877 65.085 63.200 0.014 0.000 1.122 300 S HN 1.408 nan 8.310 nan 0.000 0.468 301 G N -0.189 108.594 108.800 -0.029 0.000 2.640 301 G HA2 0.406 4.366 3.960 -0.001 0.000 0.686 301 G HA3 0.406 4.366 3.960 -0.001 0.000 0.686 301 G C 0.625 175.470 174.900 -0.092 0.000 1.229 301 G CA -0.086 44.991 45.100 -0.038 0.000 0.796 301 G HN 1.665 nan 8.290 nan 0.000 0.654 302 G N -0.310 108.429 108.800 -0.102 0.000 2.469 302 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.219 302 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.219 302 G C 1.739 176.506 174.900 -0.222 0.000 1.150 302 G CA 2.359 47.367 45.100 -0.153 0.000 0.763 302 G HN 1.324 nan 8.290 nan 0.000 0.561 303 T N 0.533 114.981 114.554 -0.176 0.000 3.118 303 T HA -0.003 4.346 4.350 -0.001 0.000 0.260 303 T C 2.375 176.921 174.700 -0.257 0.000 1.139 303 T CA 1.550 63.506 62.100 -0.241 0.000 1.085 303 T CB -0.219 68.625 68.868 -0.040 0.000 0.934 303 T HN 0.560 nan 8.240 nan 0.000 0.518 304 T N -0.816 113.641 114.554 -0.161 0.000 3.188 304 T HA 0.218 4.567 4.350 -0.001 0.000 0.250 304 T C 1.614 176.246 174.700 -0.112 0.000 1.077 304 T CA -0.138 61.919 62.100 -0.073 0.000 0.967 304 T CB -0.248 68.605 68.868 -0.025 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.263 119.705 119.600 -0.262 0.000 2.514 305 M HA 0.218 4.697 4.480 -0.001 0.000 0.258 305 M C -0.326 175.871 176.300 -0.170 0.000 1.119 305 M CA 0.094 55.265 55.300 -0.215 0.000 1.111 305 M CB -0.719 31.737 32.600 -0.241 0.000 1.390 305 M HN 0.280 nan 8.290 nan 0.000 0.475 306 Y N 2.158 122.462 120.300 0.006 0.000 2.846 306 Y HA -0.007 4.543 4.550 -0.001 0.000 0.352 306 Y C -1.785 174.089 175.900 -0.045 0.000 1.298 306 Y CA -1.712 56.402 58.100 0.022 0.000 1.634 306 Y CB -1.361 37.150 38.460 0.083 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.008 nan 4.420 nan 0.000 0.264 307 P C 0.814 178.022 177.300 -0.153 0.000 1.179 307 P CA 1.591 64.585 63.100 -0.176 0.000 0.763 307 P CB 0.540 31.985 31.700 -0.426 0.000 0.806 308 G N 2.303 111.032 108.800 -0.117 0.000 2.143 308 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.248 308 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.248 308 G C 0.714 175.591 174.900 -0.039 0.000 0.991 308 G CA 0.255 45.292 45.100 -0.105 0.000 0.689 308 G HN 0.586 nan 8.290 nan 0.000 0.522 309 I N -0.095 120.503 120.570 0.047 0.000 2.406 309 I HA 0.272 4.441 4.170 -0.001 0.000 0.249 309 I C 2.709 178.901 176.117 0.125 0.000 1.122 309 I CA 2.049 63.443 61.300 0.156 0.000 1.431 309 I CB -0.106 38.007 38.000 0.189 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.306 123.159 122.820 0.055 0.000 1.872 310 A HA -0.185 4.134 4.320 -0.001 0.000 0.214 310 A C 1.987 179.576 177.584 0.008 0.000 1.187 310 A CA 1.854 53.914 52.037 0.039 0.000 0.614 310 A CB -0.740 18.269 19.000 0.015 0.000 0.826 310 A HN 0.443 nan 8.150 nan 0.000 0.442 311 D N -0.521 119.859 120.400 -0.033 0.000 2.104 311 D HA -0.146 4.494 4.640 -0.001 0.000 0.194 311 D C 2.107 178.345 176.300 -0.103 0.000 0.994 311 D CA 0.879 54.839 54.000 -0.067 0.000 0.830 311 D CB -0.327 40.418 40.800 -0.092 0.000 0.959 311 D HN 0.180 nan 8.370 nan 0.000 0.452 312 R N 0.217 120.630 120.500 -0.143 0.000 2.073 312 R HA -0.047 4.293 4.340 -0.001 0.000 0.234 312 R C 2.149 178.335 176.300 -0.190 0.000 1.134 312 R CA 0.695 56.636 56.100 -0.265 0.000 0.952 312 R CB -0.422 29.639 30.300 -0.399 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.601 120.193 119.600 -0.012 0.000 2.229 313 M HA -0.137 4.342 4.480 -0.001 0.000 0.264 313 M C 2.063 178.396 176.300 0.054 0.000 1.063 313 M CA 1.281 56.634 55.300 0.089 0.000 1.114 313 M CB -0.680 32.027 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.379 120.189 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.170 4.340 -0.001 0.000 0.204 314 Q C 1.919 177.914 176.000 -0.009 0.000 0.986 314 Q CA 1.398 57.208 55.803 0.012 0.000 0.843 314 Q CB -0.089 28.643 28.738 -0.010 0.000 0.904 314 Q HN 0.284 nan 8.270 nan 0.000 0.420 315 K N 0.430 120.796 120.400 -0.056 0.000 2.296 315 K HA -0.027 4.292 4.320 -0.001 0.000 0.200 315 K C 1.804 178.351 176.600 -0.089 0.000 1.048 315 K CA 0.364 56.605 56.287 -0.078 0.000 0.966 315 K CB 0.179 32.611 32.500 -0.113 0.000 0.754 315 K HN 0.197 nan 8.250 nan 0.000 0.466 316 E N 0.723 120.863 120.200 -0.099 0.000 2.072 316 E HA -0.094 4.256 4.350 -0.001 0.000 0.190 316 E C 1.997 178.615 176.600 0.029 0.000 0.982 316 E CA 0.966 57.301 56.400 -0.107 0.000 0.803 316 E CB 0.054 29.649 29.700 -0.175 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.164 119.464 120.570 0.096 0.000 3.030 317 I HA -0.039 4.130 4.170 -0.001 0.000 0.270 317 I C 2.192 178.365 176.117 0.092 0.000 1.211 317 I CA 0.945 62.344 61.300 0.164 0.000 1.479 317 I CB -0.530 37.640 38.000 0.283 0.000 1.105 317 I HN -0.145 nan 8.210 nan 0.000 0.447 318 T N 0.929 115.501 114.554 0.030 0.000 2.684 318 T HA -0.111 4.238 4.350 -0.001 0.000 0.267 318 T C 1.930 176.610 174.700 -0.034 0.000 1.036 318 T CA 1.378 63.467 62.100 -0.019 0.000 1.148 318 T CB -0.796 68.055 68.868 -0.030 0.000 0.863 318 T HN 0.464 nan 8.240 nan 0.000 0.436 319 A N 0.034 122.833 122.820 -0.035 0.000 2.255 319 A HA 0.481 4.800 4.320 -0.001 0.000 0.206 319 A C 1.990 179.538 177.584 -0.060 0.000 1.193 319 A CA 0.308 52.317 52.037 -0.048 0.000 0.794 319 A CB -0.700 18.265 19.000 -0.057 0.000 0.794 319 A HN 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.183 119.005 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.689 4.340 -0.001 0.000 0.246 320 L C 1.170 178.016 176.870 -0.040 0.000 1.100 320 L CA 0.222 54.965 54.840 -0.162 0.000 0.919 320 L CB 0.253 42.090 42.059 -0.371 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.883 123.734 122.820 0.052 0.000 2.340 321 A HA 0.514 4.834 4.320 -0.001 0.000 0.268 321 A C -2.324 175.225 177.584 -0.058 0.000 1.100 321 A CA -1.079 50.966 52.037 0.014 0.000 0.803 321 A CB -0.326 18.464 19.000 -0.350 0.000 1.043 321 A HN -0.030 nan 8.150 nan 0.000 0.488 322 P HA 0.118 nan 4.420 nan 0.000 0.263 322 P C 0.629 177.884 177.300 -0.075 0.000 1.195 322 P CA 0.172 63.250 63.100 -0.036 0.000 0.762 322 P CB 0.716 32.411 31.700 -0.007 0.000 0.799 323 S N 1.417 117.087 115.700 -0.051 0.000 2.462 323 S HA -0.145 4.324 4.470 -0.001 0.000 0.243 323 S C 1.578 176.147 174.600 -0.051 0.000 1.003 323 S CA 1.767 59.935 58.200 -0.053 0.000 0.970 323 S CB -0.965 62.214 63.200 -0.035 0.000 0.762 323 S HN 0.690 nan 8.310 nan 0.000 0.510 324 T N -0.987 113.540 114.554 -0.045 0.000 3.098 324 T HA 0.152 4.501 4.350 -0.001 0.000 0.266 324 T C 0.413 175.086 174.700 -0.046 0.000 1.145 324 T CA 0.371 62.451 62.100 -0.033 0.000 1.092 324 T CB -0.258 68.600 68.868 -0.017 0.000 0.908 324 T HN 0.168 nan 8.240 nan 0.000 0.526 325 M N 1.630 121.175 119.600 -0.092 0.000 2.409 325 M HA 0.448 4.928 4.480 -0.001 0.000 0.329 325 M C -0.341 175.898 176.300 -0.101 0.000 1.180 325 M CA -0.906 54.317 55.300 -0.128 0.000 1.053 325 M CB 1.587 33.994 32.600 -0.321 0.000 1.586 325 M HN -0.048 nan 8.290 nan 0.000 0.461 326 K N 3.175 123.544 120.400 -0.051 0.000 2.213 326 K HA 0.492 4.811 4.320 -0.001 0.000 0.270 326 K C -1.457 175.152 176.600 0.015 0.000 1.002 326 K CA -0.561 55.718 56.287 -0.013 0.000 0.868 326 K CB 0.680 33.191 32.500 0.018 0.000 1.093 326 K HN 0.581 nan 8.250 nan 0.000 0.454 327 I N 3.747 124.325 120.570 0.012 0.000 2.488 327 I HA 0.338 4.507 4.170 -0.001 0.000 0.299 327 I C -0.520 175.642 176.117 0.075 0.000 0.984 327 I CA -0.167 61.176 61.300 0.072 0.000 1.250 327 I CB 1.458 39.479 38.000 0.035 0.000 1.389 327 I HN 0.575 nan 8.210 nan 0.000 0.488 328 K N 6.411 126.870 120.400 0.097 0.000 2.635 328 K HA 0.392 4.712 4.320 -0.001 0.000 0.266 328 K C -1.884 174.756 176.600 0.065 0.000 1.033 328 K CA -0.462 55.864 56.287 0.065 0.000 0.919 328 K CB 0.869 33.401 32.500 0.052 0.000 1.289 328 K HN 0.338 nan 8.250 nan 0.000 0.463 329 I N 6.057 126.659 120.570 0.054 0.000 2.287 329 I HA 0.249 4.418 4.170 -0.001 0.000 0.290 329 I C -0.052 176.085 176.117 0.033 0.000 1.069 329 I CA -0.745 60.586 61.300 0.051 0.000 1.237 329 I CB -0.011 38.023 38.000 0.056 0.000 1.418 329 I HN 0.472 nan 8.210 nan 0.000 0.481 330 I N 5.289 125.876 120.570 0.028 0.000 2.371 330 I HA 0.443 4.612 4.170 -0.001 0.000 0.290 330 I C 0.653 176.778 176.117 0.013 0.000 1.028 330 I CA 0.165 61.474 61.300 0.015 0.000 1.345 330 I CB 1.328 39.335 38.000 0.010 0.000 1.407 330 I HN 0.656 nan 8.210 nan 0.000 0.501 331 A N 7.735 130.559 122.820 0.006 0.000 2.702 331 A HA 0.747 5.066 4.320 -0.001 0.000 0.305 331 A C -2.550 175.028 177.584 -0.011 0.000 1.213 331 A CA -1.221 50.816 52.037 -0.001 0.000 0.745 331 A CB -0.184 18.817 19.000 0.002 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.276 nan 4.420 nan 0.000 0.274 332 P C -1.734 175.550 177.300 -0.026 0.000 1.246 332 P CA -1.231 61.859 63.100 -0.016 0.000 0.795 332 P CB 0.841 32.533 31.700 -0.012 0.000 1.006 333 P HA -0.119 nan 4.420 nan 0.000 0.218 333 P C 0.406 177.678 177.300 -0.048 0.000 1.152 333 P CA 1.477 64.557 63.100 -0.033 0.000 0.826 333 P CB 0.119 31.807 31.700 -0.019 0.000 0.790 334 E N 0.672 120.855 120.200 -0.028 0.000 2.494 334 E HA -0.075 4.275 4.350 -0.001 0.000 0.193 334 E C 1.903 178.456 176.600 -0.078 0.000 1.074 334 E CA 0.070 56.450 56.400 -0.033 0.000 0.867 334 E CB -1.136 28.595 29.700 0.051 0.000 0.924 334 E HN 0.410 nan 8.360 nan 0.000 0.502 335 R N 2.335 122.790 120.500 -0.074 0.000 2.204 335 R HA -0.297 4.043 4.340 -0.001 0.000 0.253 335 R C 1.550 177.776 176.300 -0.123 0.000 1.172 335 R CA 1.908 57.965 56.100 -0.072 0.000 0.994 335 R CB -0.781 29.482 30.300 -0.061 0.000 0.874 335 R HN 0.367 nan 8.270 nan 0.000 0.462 336 K N -0.606 119.639 120.400 -0.259 0.000 2.360 336 K HA -0.126 4.193 4.320 -0.001 0.000 0.201 336 K C 0.185 176.560 176.600 -0.375 0.000 1.046 336 K CA 1.185 57.256 56.287 -0.360 0.000 0.945 336 K CB -0.005 32.179 32.500 -0.527 0.000 0.750 336 K HN 0.322 nan 8.250 nan 0.000 0.464 337 Y N 0.775 121.094 120.300 0.033 0.000 2.696 337 Y HA 0.352 4.901 4.550 -0.001 0.000 0.260 337 Y C 1.500 177.481 175.900 0.135 0.000 1.165 337 Y CA -1.359 56.796 58.100 0.091 0.000 1.189 337 Y CB 0.414 38.921 38.460 0.079 0.000 1.180 337 Y HN -0.005 nan 8.280 nan 0.000 0.538 338 S N 0.024 115.819 115.700 0.157 0.000 2.359 338 S HA -0.191 4.278 4.470 -0.001 0.000 0.223 338 S C 2.247 176.925 174.600 0.129 0.000 1.039 338 S CA 1.913 60.183 58.200 0.116 0.000 1.042 338 S CB -0.437 62.797 63.200 0.056 0.000 0.915 338 S HN 0.298 nan 8.310 nan 0.000 0.439 339 V N -0.042 119.951 119.914 0.133 0.000 2.250 339 V HA -0.258 3.861 4.120 -0.001 0.000 0.250 339 V C 1.836 178.003 176.094 0.121 0.000 1.060 339 V CA 2.229 64.596 62.300 0.112 0.000 1.030 339 V CB -0.726 31.168 31.823 0.119 0.000 0.643 339 V HN 0.709 nan 8.190 nan 0.000 0.445 340 W N 0.075 121.414 121.300 0.065 0.000 2.381 340 W HA -0.089 4.570 4.660 -0.001 0.000 0.301 340 W C 2.247 178.784 176.519 0.029 0.000 1.205 340 W CA 1.538 58.906 57.345 0.037 0.000 1.285 340 W CB -0.123 29.353 29.460 0.026 0.000 1.133 340 W HN 0.176 nan 8.180 nan 0.000 0.521 341 I N 0.219 120.934 120.570 0.243 0.000 2.315 341 I HA -0.161 4.008 4.170 -0.001 0.000 0.248 341 I C 2.616 178.701 176.117 -0.054 0.000 1.117 341 I CA 1.444 62.828 61.300 0.139 0.000 1.404 341 I CB -1.175 36.955 38.000 0.216 0.000 1.071 341 I HN 0.133 nan 8.210 nan 0.000 0.419 342 G N 0.464 109.251 108.800 -0.022 0.000 2.432 342 G HA2 -0.179 3.780 3.960 -0.001 0.000 0.219 342 G HA3 -0.179 3.780 3.960 -0.001 0.000 0.219 342 G C 1.685 176.561 174.900 -0.041 0.000 1.135 342 G CA 0.842 45.951 45.100 0.014 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.106 108.779 108.800 -0.211 0.000 2.408 343 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.215 343 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.215 343 G C 2.016 176.655 174.900 -0.435 0.000 1.156 343 G CA 1.323 46.217 45.100 -0.343 0.000 0.793 343 G HN 0.443 nan 8.290 nan 0.000 0.535 344 S N 0.049 115.416 115.700 -0.554 0.000 2.368 344 S HA -0.057 4.412 4.470 -0.001 0.000 0.225 344 S C 2.366 176.836 174.600 -0.217 0.000 1.030 344 S CA 1.009 58.930 58.200 -0.465 0.000 0.999 344 S CB -0.246 62.652 63.200 -0.503 0.000 0.844 344 S HN 0.357 nan 8.310 nan 0.000 0.459 345 I N 0.823 121.301 120.570 -0.153 0.000 2.090 345 I HA -0.159 4.011 4.170 -0.001 0.000 0.236 345 I C 2.320 178.401 176.117 -0.060 0.000 1.064 345 I CA 1.107 62.368 61.300 -0.065 0.000 1.324 345 I CB -0.400 37.563 38.000 -0.062 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.110 122.293 121.223 -0.066 0.000 2.013 346 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 346 L C 2.381 178.874 176.870 -0.628 0.000 1.073 346 L CA 2.374 57.034 54.840 -0.300 0.000 0.753 346 L CB -0.696 41.082 42.059 -0.467 0.000 0.890 346 L HN 0.230 nan 8.230 nan 0.000 0.432 347 A N -1.468 120.978 122.820 -0.623 0.000 2.067 347 A HA -0.067 4.252 4.320 -0.001 0.000 0.217 347 A C 2.323 179.869 177.584 -0.063 0.000 1.156 347 A CA 1.233 52.943 52.037 -0.545 0.000 0.683 347 A CB -0.753 18.090 19.000 -0.260 0.000 0.808 347 A HN 0.648 nan 8.150 nan 0.000 0.455 348 S N -0.826 114.841 115.700 -0.055 0.000 2.501 348 S HA 0.211 4.680 4.470 -0.001 0.000 0.220 348 S C 0.723 175.358 174.600 0.059 0.000 0.997 348 S CA -0.299 57.928 58.200 0.046 0.000 0.919 348 S CB -0.367 62.851 63.200 0.029 0.000 0.778 348 S HN 0.279 nan 8.310 nan 0.000 0.523 349 L N 3.083 124.320 121.223 0.022 0.000 2.514 349 L HA 0.108 4.447 4.340 -0.001 0.000 0.280 349 L C 1.345 178.276 176.870 0.103 0.000 1.223 349 L CA 0.454 55.325 54.840 0.053 0.000 0.864 349 L CB 0.345 42.426 42.059 0.037 0.000 1.118 349 L HN 0.354 nan 8.230 nan 0.000 0.494 350 S N 1.591 117.337 115.700 0.077 0.000 2.383 350 S HA -0.158 4.311 4.470 -0.001 0.000 0.229 350 S C 1.423 176.064 174.600 0.069 0.000 1.030 350 S CA 1.885 60.127 58.200 0.070 0.000 1.002 350 S CB -0.278 62.950 63.200 0.048 0.000 0.829 350 S HN 0.873 nan 8.310 nan 0.000 0.467 351 T N -0.762 113.829 114.554 0.063 0.000 3.107 351 T HA 0.257 4.606 4.350 -0.001 0.000 0.249 351 T C 1.065 175.774 174.700 0.015 0.000 1.096 351 T CA -0.137 61.983 62.100 0.034 0.000 1.012 351 T CB -0.306 68.571 68.868 0.016 0.000 0.977 351 T HN 0.335 nan 8.240 nan 0.000 0.527 352 F N 1.816 121.686 119.950 -0.133 0.000 2.615 352 F HA 0.222 4.748 4.527 -0.001 0.000 0.297 352 F C 2.403 178.040 175.800 -0.272 0.000 1.124 352 F CA 0.110 57.935 58.000 -0.291 0.000 1.451 352 F CB -0.118 38.643 39.000 -0.397 0.000 1.103 352 F HN 0.026 nan 8.300 nan 0.000 0.569 353 Q N 0.700 120.489 119.800 -0.020 0.000 2.112 353 Q HA -0.224 4.116 4.340 -0.001 0.000 0.206 353 Q C 1.777 177.783 176.000 0.009 0.000 0.987 353 Q CA 1.874 57.773 55.803 0.159 0.000 0.858 353 Q CB -0.254 28.584 28.738 0.167 0.000 0.905 353 Q HN 0.541 nan 8.270 nan 0.000 0.420 354 Q N -0.990 118.743 119.800 -0.112 0.000 2.515 354 Q HA -0.068 4.271 4.340 -0.001 0.000 0.212 354 Q C 1.075 176.940 176.000 -0.225 0.000 0.970 354 Q CA 0.596 56.330 55.803 -0.116 0.000 0.941 354 Q CB -0.174 28.515 28.738 -0.082 0.000 0.998 354 Q HN 0.355 nan 8.270 nan 0.000 0.518 355 M N -1.311 117.967 119.600 -0.535 0.000 2.382 355 M HA 0.197 4.676 4.480 -0.001 0.000 0.247 355 M C -0.438 175.571 176.300 -0.485 0.000 1.104 355 M CA -0.165 54.794 55.300 -0.568 0.000 1.030 355 M CB 0.176 32.281 32.600 -0.825 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.960 122.968 121.300 -0.486 0.000 2.443 356 W HA 0.011 4.670 4.660 -0.001 0.000 0.335 356 W C -0.050 176.490 176.519 0.035 0.000 1.382 356 W CA -0.542 56.710 57.345 -0.154 0.000 1.305 356 W CB 0.074 29.481 29.460 -0.088 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.678 125.524 120.570 0.460 0.000 2.436 357 I HA 0.009 4.178 4.170 -0.001 0.000 0.289 357 I C 1.037 177.402 176.117 0.413 0.000 1.083 357 I CA -0.282 61.242 61.300 0.373 0.000 1.372 357 I CB -0.741 37.499 38.000 0.400 0.000 1.408 357 I HN 0.327 nan 8.210 nan 0.000 0.516 358 T N 3.247 117.921 114.554 0.200 0.000 2.918 358 T HA 0.310 4.659 4.350 -0.001 0.000 0.283 358 T C 1.194 175.805 174.700 -0.149 0.000 1.001 358 T CA -0.832 61.328 62.100 0.099 0.000 1.041 358 T CB 1.362 70.255 68.868 0.042 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.562 120.818 120.400 -0.239 0.000 2.228 359 K HA -0.210 4.110 4.320 -0.001 0.000 0.205 359 K C 2.041 178.528 176.600 -0.187 0.000 1.045 359 K CA 1.292 57.354 56.287 -0.376 0.000 0.931 359 K CB -0.558 31.860 32.500 -0.138 0.000 0.727 359 K HN 0.572 nan 8.250 nan 0.000 0.458 360 Q N 1.156 120.894 119.800 -0.103 0.000 1.967 360 Q HA -0.179 4.160 4.340 -0.001 0.000 0.202 360 Q C 1.950 177.907 176.000 -0.071 0.000 0.985 360 Q CA 1.978 57.740 55.803 -0.068 0.000 0.839 360 Q CB -0.208 28.507 28.738 -0.038 0.000 0.906 360 Q HN 0.494 nan 8.270 nan 0.000 0.423 361 E N -0.374 119.799 120.200 -0.046 0.000 2.086 361 E HA -0.234 4.116 4.350 -0.001 0.000 0.200 361 E C 1.768 178.352 176.600 -0.027 0.000 1.012 361 E CA 1.854 58.244 56.400 -0.018 0.000 0.812 361 E CB -0.436 29.286 29.700 0.035 0.000 0.743 361 E HN 0.377 nan 8.360 nan 0.000 0.453 362 Y N 1.679 121.825 120.300 -0.257 0.000 2.109 362 Y HA -0.208 4.342 4.550 -0.001 0.000 0.285 362 Y C 1.775 177.564 175.900 -0.184 0.000 1.131 362 Y CA 1.859 59.792 58.100 -0.278 0.000 1.121 362 Y CB -0.338 37.719 38.460 -0.672 0.000 0.987 362 Y HN 0.010 nan 8.280 nan 0.000 0.495 363 D N 0.067 120.304 120.400 -0.272 0.000 2.271 363 D HA -0.183 4.456 4.640 -0.001 0.000 0.207 363 D C 1.738 177.899 176.300 -0.231 0.000 0.983 363 D CA 1.689 55.523 54.000 -0.276 0.000 0.878 363 D CB -0.085 40.636 40.800 -0.131 0.000 0.920 363 D HN 0.621 nan 8.370 nan 0.000 0.479 364 E N -0.525 119.570 120.200 -0.175 0.000 2.216 364 E HA 0.148 4.497 4.350 -0.001 0.000 0.192 364 E C 1.619 178.147 176.600 -0.120 0.000 0.973 364 E CA 0.368 56.694 56.400 -0.124 0.000 0.851 364 E CB 0.402 30.055 29.700 -0.078 0.000 0.804 364 E HN 0.136 nan 8.360 nan 0.000 0.477 365 A N 0.559 123.304 122.820 -0.126 0.000 2.382 365 A HA 0.488 4.807 4.320 -0.001 0.000 0.228 365 A C 0.950 178.483 177.584 -0.086 0.000 1.217 365 A CA 0.542 52.534 52.037 -0.076 0.000 0.923 365 A CB 0.297 19.289 19.000 -0.013 0.000 0.979 365 A HN 0.232 nan 8.150 nan 0.000 0.515 366 G N -0.359 108.310 108.800 -0.219 0.000 2.829 366 G HA2 -0.140 3.819 3.960 -0.001 0.000 0.628 366 G HA3 -0.140 3.819 3.960 -0.001 0.000 0.628 366 G C -1.608 173.330 174.900 0.065 0.000 1.412 366 G CA -0.268 44.699 45.100 -0.222 0.000 0.864 366 G HN 0.059 nan 8.290 nan 0.000 0.544 367 P HA -0.003 nan 4.420 nan 0.000 0.223 367 P C 2.014 179.470 177.300 0.261 0.000 1.144 367 P CA 1.571 64.921 63.100 0.416 0.000 0.783 367 P CB 0.048 31.931 31.700 0.304 0.000 0.771 368 S N -0.641 115.167 115.700 0.181 0.000 2.374 368 S HA -0.217 4.252 4.470 -0.001 0.000 0.227 368 S C 1.740 176.445 174.600 0.175 0.000 1.037 368 S CA 1.121 59.424 58.200 0.172 0.000 1.024 368 S CB -1.037 62.226 63.200 0.106 0.000 0.861 368 S HN 0.048 nan 8.310 nan 0.000 0.456 369 I N 0.940 121.604 120.570 0.156 0.000 2.113 369 I HA -0.156 4.013 4.170 -0.001 0.000 0.242 369 I C 2.177 178.372 176.117 0.130 0.000 1.057 369 I CA 1.609 62.989 61.300 0.133 0.000 1.314 369 I CB -0.594 37.496 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.491 119.528 119.914 0.176 0.000 2.951 370 V HA -0.191 3.928 4.120 -0.001 0.000 0.255 370 V C 2.450 178.584 176.094 0.067 0.000 1.088 370 V CA 1.650 64.025 62.300 0.126 0.000 1.109 370 V CB -0.885 31.037 31.823 0.165 0.000 0.724 370 V HN 0.724 nan 8.190 nan 0.000 0.471 371 H N 1.496 120.599 119.070 0.055 0.000 2.457 371 H HA -0.014 4.541 4.556 -0.001 0.000 0.297 371 H C 1.398 176.738 175.328 0.020 0.000 1.092 371 H CA 1.542 57.611 56.048 0.035 0.000 1.309 371 H CB -0.165 29.626 29.762 0.049 0.000 1.382 371 H HN 0.584 nan 8.280 nan 0.000 0.535 372 R N 0.000 120.337 120.500 -0.272 0.000 2.786 372 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 372 R CA 0.000 55.959 56.100 -0.234 0.000 0.921 372 R CB 0.000 30.189 30.300 -0.185 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535