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 1mvw_1_2 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 1.032 177.579 176.600 -0.089 0.000 1.072 2 E CA 2.707 59.069 56.400 -0.063 0.000 0.902 2 E CB -0.204 29.463 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 1.305 177.617 176.300 0.020 0.000 1.186 3 D CA 0.139 54.100 54.000 -0.064 0.000 0.821 3 D CB -0.487 40.227 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 1.354 178.001 176.600 0.079 0.000 0.994 4 E CA 2.192 58.632 56.400 0.067 0.000 0.801 4 E CB 0.036 29.764 29.700 0.047 0.000 0.743 4 E HN 0.403 nan 8.360 nan 0.000 0.453 5 T N -1.969 112.618 114.554 0.056 0.000 2.851 5 T HA -0.035 4.314 4.350 -0.001 0.000 0.262 5 T C 1.972 176.767 174.700 0.159 0.000 1.043 5 T CA 1.448 63.586 62.100 0.063 0.000 1.140 5 T CB -0.630 68.240 68.868 0.003 0.000 0.872 5 T HN 0.019 nan 8.240 nan 0.000 0.446 6 T N 2.221 116.859 114.554 0.139 0.000 3.035 6 T HA 0.385 4.734 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 0.508 62.736 62.100 0.213 0.000 1.119 6 T CB -0.461 68.356 68.868 -0.086 0.000 0.900 6 T HN 0.683 nan 8.240 nan 0.000 0.503 7 A N 1.747 124.689 122.820 0.202 0.000 2.409 7 A HA 0.578 4.898 4.320 -0.001 0.000 0.262 7 A C 0.060 177.757 177.584 0.188 0.000 1.113 7 A CA -0.395 51.742 52.037 0.168 0.000 0.790 7 A CB 0.035 19.190 19.000 0.259 0.000 1.046 7 A HN 0.449 nan 8.150 nan 0.000 0.496 8 L N 2.371 123.654 121.223 0.099 0.000 2.344 8 L HA 0.634 4.973 4.340 -0.001 0.000 0.272 8 L C -0.659 176.216 176.870 0.009 0.000 1.035 8 L CA -0.898 53.928 54.840 -0.023 0.000 0.807 8 L CB 1.701 43.704 42.059 -0.093 0.000 1.237 8 L HN 0.388 nan 8.230 nan 0.000 0.442 9 V N 1.277 121.183 119.914 -0.014 0.000 2.482 9 V HA 0.239 4.358 4.120 -0.001 0.000 0.295 9 V C -0.810 175.362 176.094 0.130 0.000 1.026 9 V CA -0.548 61.706 62.300 -0.077 0.000 0.856 9 V CB 1.909 33.406 31.823 -0.542 0.000 1.001 9 V HN 0.895 nan 8.190 nan 0.000 0.424 10 C N 4.421 123.774 119.300 0.088 0.000 2.316 10 C HA 0.652 5.112 4.460 -0.001 0.000 0.324 10 C C -0.520 174.559 174.990 0.148 0.000 1.226 10 C CA -0.458 58.645 59.018 0.142 0.000 1.450 10 C CB 0.261 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 4.811 125.341 120.400 0.218 0.000 2.412 11 D HA 0.268 4.908 4.640 -0.001 0.000 0.224 11 D C -0.290 176.060 176.300 0.084 0.000 1.093 11 D CA 0.097 54.196 54.000 0.165 0.000 0.850 11 D CB 0.538 41.491 40.800 0.254 0.000 1.046 11 D HN 0.627 nan 8.370 nan 0.000 0.507 12 N N 2.897 121.643 118.700 0.077 0.000 2.408 12 N HA 0.429 5.169 4.740 -0.001 0.000 0.257 12 N C 0.179 175.684 175.510 -0.007 0.000 1.064 12 N CA -0.227 52.833 53.050 0.017 0.000 0.952 12 N CB 1.796 40.320 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 0.265 4.224 3.960 -0.001 0.000 0.307 13 G HA3 0.265 4.224 3.960 -0.001 0.000 0.307 13 G C 0.485 175.363 174.900 -0.037 0.000 1.250 13 G CA -0.420 44.665 45.100 -0.025 0.000 0.996 13 G HN 0.382 nan 8.290 nan 0.000 0.489 14 S N -0.818 114.876 115.700 -0.010 0.000 2.406 14 S HA 0.007 4.476 4.470 -0.001 0.000 0.228 14 S C 2.064 176.699 174.600 0.060 0.000 1.020 14 S CA 1.435 59.633 58.200 -0.003 0.000 0.965 14 S CB 0.053 63.234 63.200 -0.031 0.000 0.798 14 S HN 0.805 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 0.024 174.931 174.900 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 1.208 122.407 121.223 -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 -1.166 53.606 54.840 -0.112 0.000 0.819 16 L CB 1.815 43.844 42.059 -0.051 0.000 1.311 16 L HN -0.125 nan 8.230 nan 0.000 0.423 17 V N 2.170 121.823 119.914 -0.436 0.000 2.539 17 V HA 0.503 4.622 4.120 -0.001 0.000 0.292 17 V C -0.177 175.711 176.094 -0.343 0.000 1.045 17 V CA -0.820 61.192 62.300 -0.480 0.000 0.945 17 V CB 1.799 33.048 31.823 -0.957 0.000 0.993 17 V HN 0.598 nan 8.190 nan 0.000 0.464 18 K N 2.946 123.246 120.400 -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 -0.138 0.000 0.947 18 K CA -0.057 56.096 56.287 -0.224 0.000 0.819 18 K CB 1.975 34.370 32.500 -0.174 0.000 1.109 18 K HN 0.955 nan 8.250 nan 0.000 0.429 19 A N 1.095 123.767 122.820 -0.247 0.000 2.593 19 A HA 0.960 5.279 4.320 -0.001 0.000 0.290 19 A C -0.581 176.943 177.584 -0.101 0.000 1.126 19 A CA -0.204 51.846 52.037 0.022 0.000 0.695 19 A CB 1.684 20.697 19.000 0.021 0.000 1.290 19 A HN 0.784 nan 8.150 nan 0.000 0.414 20 G N -1.322 107.493 108.800 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 -1.665 173.146 174.900 -0.149 0.000 1.308 20 G CA -0.751 44.316 45.100 -0.055 0.000 0.892 20 G HN 0.899 nan 8.290 nan 0.000 0.504 21 F N 1.370 121.520 119.950 0.334 0.000 2.443 21 F HA 0.700 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 -0.043 58.081 58.000 0.208 0.000 1.013 21 F CB 2.063 41.142 39.000 0.131 0.000 1.136 21 F HN 0.738 nan 8.300 nan 0.000 0.470 22 A N 1.981 124.925 122.820 0.207 0.000 2.520 22 A HA 0.463 4.782 4.320 -0.001 0.000 0.245 22 A C 1.120 178.788 177.584 0.139 0.000 1.072 22 A CA 0.934 53.004 52.037 0.055 0.000 0.761 22 A CB -0.674 18.356 19.000 0.049 0.000 1.004 22 A HN 1.433 nan 8.150 nan 0.000 0.499 23 G N 2.205 111.061 108.800 0.094 0.000 2.659 23 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.202 23 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.202 23 G C 0.043 175.036 174.900 0.154 0.000 1.186 23 G CA 0.118 45.285 45.100 0.113 0.000 0.783 23 G HN 0.764 nan 8.290 nan 0.000 0.521 24 D N 1.416 121.968 120.400 0.254 0.000 2.364 24 D HA 0.249 4.889 4.640 -0.001 0.000 0.236 24 D C 0.595 177.076 176.300 0.301 0.000 1.221 24 D CA 0.163 54.327 54.000 0.273 0.000 0.891 24 D CB 0.643 41.650 40.800 0.345 0.000 1.190 24 D HN 0.292 nan 8.370 nan 0.000 0.449 25 D N -0.795 119.734 120.400 0.214 0.000 2.333 25 D HA 0.176 4.815 4.640 -0.001 0.000 0.208 25 D C 0.181 176.619 176.300 0.232 0.000 0.984 25 D CA 0.490 54.607 54.000 0.196 0.000 0.873 25 D CB 0.684 41.552 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 1.558 20.481 19.000 -0.127 0.000 1.284 26 A HN -0.245 nan 8.150 nan 0.000 0.408 27 P HA 0.109 nan 4.420 nan 0.000 0.264 27 P C 0.171 177.045 177.300 -0.709 0.000 1.193 27 P CA 0.105 62.270 63.100 -1.558 0.000 0.763 27 P CB 0.892 31.635 31.700 -1.596 0.000 0.810 28 R N 3.298 123.530 120.500 -0.448 0.000 2.148 28 R HA 0.112 4.452 4.340 -0.001 0.000 0.223 28 R C 0.394 176.605 176.300 -0.149 0.000 1.088 28 R CA 1.088 57.085 56.100 -0.171 0.000 0.985 28 R CB -0.304 30.002 30.300 0.009 0.000 0.880 28 R HN 0.619 nan 8.270 nan 0.000 0.451 29 A N -0.448 122.260 122.820 -0.187 0.000 2.381 29 A HA 0.635 4.955 4.320 -0.001 0.000 0.299 29 A C -1.545 176.039 177.584 -0.000 0.000 1.049 29 A CA -0.686 51.339 52.037 -0.021 0.000 0.715 29 A CB 1.913 20.965 19.000 0.088 0.000 1.222 29 A HN -0.032 nan 8.150 nan 0.000 0.428 30 V N 2.728 122.708 119.914 0.110 0.000 2.623 30 V HA 0.817 4.936 4.120 -0.001 0.000 0.304 30 V C -0.968 175.295 176.094 0.281 0.000 1.054 30 V CA -0.483 61.854 62.300 0.062 0.000 0.882 30 V CB 0.863 32.672 31.823 -0.024 0.000 1.002 30 V HN 1.176 nan 8.190 nan 0.000 0.424 31 F N 3.586 123.519 119.950 -0.029 0.000 2.725 31 F HA 0.825 5.352 4.527 -0.001 0.000 0.309 31 F C -3.137 172.644 175.800 -0.031 0.000 1.132 31 F CA -2.416 55.574 58.000 -0.017 0.000 0.957 31 F CB 1.337 40.340 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 -0.257 176.998 177.300 -0.074 0.000 1.209 32 P CA 0.016 63.110 63.100 -0.010 0.000 0.776 32 P CB 1.410 33.099 31.700 -0.018 0.000 0.876 33 S N 2.341 117.933 115.700 -0.180 0.000 3.548 33 S HA 0.262 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 -0.581 57.482 58.200 -0.228 0.000 1.087 33 S CB -1.275 61.823 63.200 -0.171 0.000 1.337 33 S HN 0.185 nan 8.310 nan 0.000 0.505 34 I N 0.357 120.730 120.570 -0.329 0.000 2.957 34 I HA 0.671 4.840 4.170 -0.001 0.000 0.310 34 I C -0.476 175.508 176.117 -0.221 0.000 1.063 34 I CA -1.278 59.778 61.300 -0.406 0.000 1.033 34 I CB 1.438 39.174 38.000 -0.440 0.000 1.230 34 I HN -0.172 nan 8.210 nan 0.000 0.447 35 V N 1.551 121.355 119.914 -0.184 0.000 2.532 35 V HA 0.626 4.746 4.120 -0.001 0.000 0.294 35 V C 0.208 176.259 176.094 -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 3.125 111.915 108.800 -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 -0.827 174.110 174.900 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 2.275 122.797 120.500 0.037 0.000 2.435 37 R HA 0.438 4.777 4.340 -0.001 0.000 0.308 37 R C -2.454 173.868 176.300 0.037 0.000 0.975 37 R CA -2.336 53.785 56.100 0.035 0.000 0.867 37 R CB 1.892 32.193 30.300 0.002 0.000 1.171 37 R HN 0.343 nan 8.270 nan 0.000 0.470 38 P HA -0.017 nan 4.420 nan 0.000 0.262 38 P C -0.238 177.048 177.300 -0.022 0.000 1.199 38 P CA 0.121 63.252 63.100 0.051 0.000 0.763 38 P CB 0.777 32.539 31.700 0.105 0.000 0.790 39 R N 2.026 122.483 120.500 -0.073 0.000 2.241 39 R HA -0.069 4.270 4.340 -0.001 0.000 0.224 39 R C 0.242 176.233 176.300 -0.515 0.000 1.101 39 R CA 1.054 56.995 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 0.712 nan 8.270 nan 0.000 0.463 40 H N -1.138 117.942 119.070 0.017 0.000 2.928 40 H HA 0.237 4.793 4.556 -0.001 0.000 0.371 40 H C -0.647 174.693 175.328 0.019 0.000 1.186 40 H CA -0.888 55.169 56.048 0.015 0.000 1.134 40 H CB 1.191 30.960 29.762 0.010 0.000 1.824 40 H HN -0.242 nan 8.280 nan 0.000 0.554 41 Q N 1.111 120.997 119.800 0.143 0.000 2.261 41 Q HA 0.587 4.926 4.340 -0.001 0.000 0.252 41 Q C 0.273 176.320 176.000 0.078 0.000 0.915 41 Q CA -0.097 55.757 55.803 0.086 0.000 0.915 41 Q CB 1.702 30.475 28.738 0.057 0.000 1.204 41 Q HN 0.975 nan 8.270 nan 0.000 0.421 42 G N -0.267 108.571 108.800 0.064 0.000 2.324 42 G HA2 0.400 4.360 3.960 -0.001 0.000 0.293 42 G HA3 0.400 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 -0.125 45.006 45.100 0.051 0.000 0.853 42 G HN 0.652 nan 8.290 nan 0.000 0.535 43 V N -2.784 117.158 119.914 0.047 0.000 3.130 43 V HA 0.901 5.020 4.120 -0.001 0.000 0.310 43 V C 0.020 176.144 176.094 0.049 0.000 1.158 43 V CA -1.355 60.976 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 4.937 4.480 -0.001 0.000 0.324 44 M C -0.036 176.285 176.300 0.035 0.000 1.148 44 M CA -0.651 54.677 55.300 0.047 0.000 1.104 44 M CB 1.327 33.964 32.600 0.060 0.000 1.483 44 M HN 0.580 nan 8.290 nan 0.000 0.467 45 V N 2.511 122.440 119.914 0.025 0.000 2.434 45 V HA 0.257 4.377 4.120 -0.001 0.000 0.281 45 V C 1.295 177.401 176.094 0.021 0.000 1.005 45 V CA 1.685 63.997 62.300 0.020 0.000 1.089 45 V CB -0.347 31.485 31.823 0.014 0.000 0.978 45 V HN 1.179 nan 8.190 nan 0.000 0.474 46 G N 4.470 113.282 108.800 0.020 0.000 2.234 46 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.235 46 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.235 46 G C -0.118 174.794 174.900 0.020 0.000 0.997 46 G CA 0.207 45.318 45.100 0.018 0.000 0.623 46 G HN 0.531 nan 8.290 nan 0.000 0.514 47 M N 0.998 120.614 119.600 0.027 0.000 2.494 47 M HA 0.682 5.161 4.480 -0.001 0.000 0.300 47 M C 1.100 177.412 176.300 0.021 0.000 1.189 47 M CA 0.495 55.811 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 -0.103 108.704 108.800 0.011 0.000 2.522 48 G HA2 0.320 4.280 3.960 -0.001 0.000 0.304 48 G HA3 0.320 4.280 3.960 -0.001 0.000 0.304 48 G C -0.815 174.087 174.900 0.004 0.000 1.210 48 G CA -0.609 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 0.209 120.010 119.800 0.001 0.000 2.286 49 Q HA 0.071 4.410 4.340 -0.001 0.000 0.290 49 Q C -0.226 175.751 176.000 -0.037 0.000 1.049 49 Q CA 0.814 56.617 55.803 -0.001 0.000 0.923 49 Q CB 0.866 29.604 28.738 0.000 0.000 1.183 49 Q HN 0.269 nan 8.270 nan 0.000 0.383 50 K N 2.705 123.072 120.400 -0.054 0.000 2.345 50 K HA 0.089 4.409 4.320 -0.001 0.000 0.255 50 K C 0.433 176.958 176.600 -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 33.585 32.500 -0.372 0.000 1.137 50 K HN 0.614 nan 8.250 nan 0.000 0.424 51 D N 0.411 120.728 120.400 -0.138 0.000 2.289 51 D HA -0.045 4.595 4.640 -0.001 0.000 0.207 51 D C 0.272 176.520 176.300 -0.086 0.000 0.966 51 D CA 0.346 54.295 54.000 -0.085 0.000 0.868 51 D CB 0.638 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 -1.770 113.820 115.700 -0.184 0.000 2.565 52 S HA 0.534 5.004 4.470 -0.001 0.000 0.269 52 S C -2.244 172.198 174.600 -0.263 0.000 1.153 52 S CA -0.729 57.394 58.200 -0.129 0.000 0.835 52 S CB 1.076 64.215 63.200 -0.103 0.000 1.122 52 S HN 0.112 nan 8.310 nan 0.000 0.462 53 Y N 0.497 120.754 120.300 -0.071 0.000 2.524 53 Y HA 0.723 5.272 4.550 -0.001 0.000 0.347 53 Y C -0.549 175.266 175.900 -0.143 0.000 1.005 53 Y CA -0.553 57.492 58.100 -0.091 0.000 1.025 53 Y CB 2.162 40.577 38.460 -0.074 0.000 1.275 53 Y HN 0.506 nan 8.280 nan 0.000 0.460 54 V N 1.883 121.762 119.914 -0.058 0.000 2.841 54 V HA 0.797 4.917 4.120 -0.001 0.000 0.310 54 V C 0.319 176.247 176.094 -0.277 0.000 1.090 54 V CA -0.253 61.915 62.300 -0.221 0.000 0.930 54 V CB 1.319 32.914 31.823 -0.380 0.000 1.014 54 V HN 1.105 nan 8.190 nan 0.000 0.425 55 G N 3.933 112.667 108.800 -0.110 0.000 2.531 55 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.274 55 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.274 55 G C 0.367 175.262 174.900 -0.008 0.000 1.159 55 G CA 0.950 46.077 45.100 0.045 0.000 0.969 55 G HN 0.754 nan 8.290 nan 0.000 0.554 56 D N 0.578 120.978 120.400 -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 1.317 55.314 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 0.523 nan 8.370 nan 0.000 0.476 57 E N 0.156 120.341 120.200 -0.025 0.000 2.204 57 E HA -0.139 4.210 4.350 -0.001 0.000 0.195 57 E C 1.980 178.491 176.600 -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 0.598 123.367 122.820 -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 18.801 19.000 -0.067 0.000 0.816 58 A HN 0.071 nan 8.150 nan 0.000 0.447 59 Q N 0.788 120.535 119.800 -0.089 0.000 2.049 59 Q HA -0.116 4.223 4.340 -0.001 0.000 0.198 59 Q C 2.336 178.293 176.000 -0.070 0.000 0.971 59 Q CA 2.429 58.192 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 -0.347 115.306 115.700 -0.078 0.000 2.399 60 S HA -0.123 4.347 4.470 -0.001 0.000 0.231 60 S C 1.258 175.795 174.600 -0.106 0.000 1.022 60 S CA 1.155 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 0.233 4.552 4.320 -0.001 0.000 0.210 61 K C 1.687 178.194 176.600 -0.154 0.000 1.048 61 K CA -0.247 55.918 56.287 -0.204 0.000 1.167 61 K CB 0.228 32.489 32.500 -0.399 0.000 0.892 61 K HN 0.538 nan 8.250 nan 0.000 0.480 62 R N -0.329 120.111 120.500 -0.099 0.000 2.152 62 R HA -0.070 4.269 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 1.499 57.559 56.100 -0.067 0.000 0.981 62 R CB -0.615 29.660 30.300 -0.041 0.000 0.870 62 R HN 0.132 nan 8.270 nan 0.000 0.451 63 G N 2.452 111.233 108.800 -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 0.927 46.023 45.100 -0.007 0.000 0.766 63 G HN 0.564 nan 8.290 nan 0.000 0.552 64 I N -2.179 118.390 120.570 -0.001 0.000 3.976 64 I HA 0.491 4.660 4.170 -0.001 0.000 0.337 64 I C -0.151 175.984 176.117 0.029 0.000 1.359 64 I CA -0.388 60.941 61.300 0.050 0.000 1.098 64 I CB 0.179 38.211 38.000 0.052 0.000 1.027 64 I HN -0.144 nan 8.210 nan 0.000 0.394 65 L N 0.583 121.802 121.223 -0.008 0.000 2.309 65 L HA 0.643 4.983 4.340 -0.001 0.000 0.261 65 L C -0.281 176.580 176.870 -0.015 0.000 1.021 65 L CA -0.849 53.985 54.840 -0.010 0.000 0.823 65 L CB 2.032 44.079 42.059 -0.020 0.000 1.366 65 L HN 0.034 nan 8.230 nan 0.000 0.423 66 T N -0.164 114.381 114.554 -0.014 0.000 2.756 66 T HA 0.560 4.909 4.350 -0.001 0.000 0.290 66 T C -0.228 174.463 174.700 -0.014 0.000 0.985 66 T CA -0.633 61.460 62.100 -0.013 0.000 0.955 66 T CB 0.685 69.542 68.868 -0.018 0.000 0.930 66 T HN 0.284 nan 8.240 nan 0.000 0.451 67 L N 3.237 124.453 121.223 -0.012 0.000 2.349 67 L HA 0.481 4.820 4.340 -0.001 0.000 0.275 67 L C 0.438 177.300 176.870 -0.013 0.000 1.115 67 L CA -0.325 54.494 54.840 -0.035 0.000 0.820 67 L CB 0.848 42.888 42.059 -0.031 0.000 1.135 67 L HN 0.655 nan 8.230 nan 0.000 0.445 68 K N 2.969 123.329 120.400 -0.067 0.000 2.501 68 K HA 0.381 4.700 4.320 -0.001 0.000 0.252 68 K C -1.611 174.936 176.600 -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 2.229 122.474 120.300 -0.091 0.000 2.518 69 Y HA 0.173 4.722 4.550 -0.001 0.000 0.344 69 Y C -1.665 174.146 175.900 -0.148 0.000 0.982 69 Y CA -1.910 56.120 58.100 -0.117 0.000 1.234 69 Y CB 0.926 39.315 38.460 -0.118 0.000 1.114 69 Y HN 0.540 nan 8.280 nan 0.000 0.515 70 P HA -0.109 nan 4.420 nan 0.000 0.221 70 P C -0.231 176.948 177.300 -0.202 0.000 1.145 70 P CA 1.434 64.429 63.100 -0.176 0.000 0.795 70 P CB 0.413 31.956 31.700 -0.262 0.000 0.775 71 I N 0.198 120.687 120.570 -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 -0.569 60.648 61.300 -0.138 0.000 1.161 71 I CB 1.249 39.172 38.000 -0.129 0.000 1.300 71 I HN -0.213 nan 8.210 nan 0.000 0.463 72 E N 6.026 126.152 120.200 -0.124 0.000 2.081 72 E HA 0.184 4.533 4.350 -0.001 0.000 0.281 72 E C -0.398 176.134 176.600 -0.112 0.000 0.986 72 E CA -0.400 55.888 56.400 -0.187 0.000 0.796 72 E CB 0.530 30.143 29.700 -0.144 0.000 1.085 72 E HN 0.467 nan 8.360 nan 0.000 0.398 73 H N 2.234 121.274 119.070 -0.050 0.000 2.839 73 H HA -0.219 4.336 4.556 -0.001 0.000 0.298 73 H C 1.080 176.410 175.328 0.002 0.000 1.224 73 H CA 1.101 57.127 56.048 -0.036 0.000 1.144 73 H CB -1.418 28.318 29.762 -0.043 0.000 1.372 73 H HN 0.999 nan 8.280 nan 0.000 0.408 74 G N -1.160 107.683 108.800 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 0.275 175.200 174.900 0.042 0.000 0.998 74 G CA 0.275 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 1.631 122.220 120.570 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 -1.599 59.704 61.300 0.005 0.000 1.265 75 I CB 1.257 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 5.637 126.085 120.570 -0.204 0.000 2.436 76 I HA 0.024 4.193 4.170 -0.001 0.000 0.289 76 I C 1.314 177.141 176.117 -0.483 0.000 1.083 76 I CA 0.408 61.413 61.300 -0.492 0.000 1.372 76 I CB 0.522 37.939 38.000 -0.972 0.000 1.408 76 I HN 0.621 nan 8.210 nan 0.000 0.516 77 T N 3.560 117.894 114.554 -0.366 0.000 3.039 77 T HA 0.039 4.388 4.350 -0.001 0.000 0.250 77 T C 0.603 175.149 174.700 -0.256 0.000 1.052 77 T CA 0.507 62.473 62.100 -0.223 0.000 1.125 77 T CB -0.065 68.728 68.868 -0.125 0.000 0.908 77 T HN 0.453 nan 8.240 nan 0.000 0.473 78 N N -0.163 118.334 118.700 -0.338 0.000 2.483 78 N HA 0.229 4.968 4.740 -0.001 0.000 0.267 78 N C -0.598 174.732 175.510 -0.301 0.000 0.998 78 N CA -0.698 52.220 53.050 -0.220 0.000 0.918 78 N CB 0.743 39.163 38.487 -0.112 0.000 1.215 78 N HN 0.123 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 0.035 4.694 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 0.106 57.453 57.345 0.004 0.000 1.306 79 W CB 0.233 29.725 29.460 0.054 0.000 1.110 79 W HN 0.621 nan 8.180 nan 0.000 0.606 80 D N 0.621 121.115 120.400 0.157 0.000 2.091 80 D HA -0.181 4.459 4.640 -0.001 0.000 0.199 80 D C 1.076 177.399 176.300 0.039 0.000 0.980 80 D CA 1.532 55.593 54.000 0.102 0.000 0.831 80 D CB -0.209 40.635 40.800 0.073 0.000 0.987 80 D HN -0.007 nan 8.370 nan 0.000 0.460 81 D N -0.009 120.377 120.400 -0.022 0.000 2.264 81 D HA -0.106 4.534 4.640 -0.001 0.000 0.208 81 D C 1.896 178.105 176.300 -0.153 0.000 0.966 81 D CA 0.488 54.442 54.000 -0.077 0.000 0.864 81 D CB -0.179 40.561 40.800 -0.100 0.000 0.933 81 D HN 0.274 nan 8.370 nan 0.000 0.499 82 M N 0.471 119.931 119.600 -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 56.322 55.300 -0.502 0.000 1.142 82 M CB -0.148 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 -0.233 119.970 120.200 0.005 0.000 2.160 83 E HA -0.259 4.091 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 1.353 58.011 56.400 0.431 0.000 0.810 83 E CB -0.013 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 0.198 120.697 120.400 0.166 0.000 2.026 84 K HA -0.120 4.200 4.320 -0.001 0.000 0.208 84 K C 2.209 178.904 176.600 0.158 0.000 1.048 84 K CA 1.608 57.980 56.287 0.142 0.000 0.929 84 K CB -0.125 32.390 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 2.082 178.251 176.117 0.086 0.000 1.115 85 I CA 0.950 62.256 61.300 0.010 0.000 1.392 85 I CB -0.320 37.564 38.000 -0.193 0.000 1.065 85 I HN 0.345 nan 8.210 nan 0.000 0.418 86 W N 0.847 122.156 121.300 0.017 0.000 2.355 86 W HA -0.204 4.455 4.660 -0.001 0.000 0.309 86 W C 2.680 178.953 176.519 -0.410 0.000 1.206 86 W CA 1.627 58.765 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 -1.402 117.871 119.070 0.338 0.000 2.319 87 H HA -0.265 4.290 4.556 -0.001 0.000 0.297 87 H C 2.304 177.855 175.328 0.371 0.000 1.097 87 H CA 2.698 59.062 56.048 0.526 0.000 1.285 87 H CB -0.446 29.671 29.762 0.592 0.000 1.368 87 H HN 0.061 nan 8.280 nan 0.000 0.495 88 H N -0.637 118.658 119.070 0.375 0.000 2.352 88 H HA -0.119 4.437 4.556 -0.001 0.000 0.299 88 H C 2.048 177.421 175.328 0.073 0.000 1.097 88 H CA 2.344 58.520 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 0.416 nan 8.280 nan 0.000 0.504 89 T N 0.077 114.648 114.554 0.028 0.000 2.737 89 T HA -0.123 4.226 4.350 -0.001 0.000 0.265 89 T C 1.657 176.247 174.700 -0.183 0.000 1.038 89 T CA 1.481 63.544 62.100 -0.061 0.000 1.144 89 T CB -0.463 68.351 68.868 -0.089 0.000 0.866 89 T HN 0.172 nan 8.240 nan 0.000 0.434 90 F N 0.465 120.301 119.950 -0.189 0.000 2.060 90 F HA 0.087 4.614 4.527 -0.001 0.000 0.295 90 F C 2.245 177.838 175.800 -0.345 0.000 1.120 90 F CA 0.394 58.157 58.000 -0.395 0.000 1.205 90 F CB -1.266 37.302 39.000 -0.719 0.000 0.986 90 F HN 0.134 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 -0.048 4.501 4.550 -0.001 0.000 0.293 91 Y C 1.829 177.696 175.900 -0.056 0.000 1.123 91 Y CA 1.260 59.351 58.100 -0.015 0.000 1.201 91 Y CB -0.867 37.560 38.460 -0.054 0.000 1.011 91 Y HN 0.144 nan 8.280 nan 0.000 0.545 92 N N -1.273 117.419 118.700 -0.015 0.000 2.571 92 N HA -0.050 4.689 4.740 -0.001 0.000 0.195 92 N C 1.515 176.892 175.510 -0.222 0.000 1.040 92 N CA 0.406 53.366 53.050 -0.151 0.000 0.890 92 N CB 0.080 38.369 38.487 -0.329 0.000 1.233 92 N HN 0.012 nan 8.380 nan 0.000 0.435 93 E N 1.257 121.242 120.200 -0.358 0.000 2.015 93 E HA -0.013 4.337 4.350 -0.001 0.000 0.191 93 E C 1.799 178.340 176.600 -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 29.432 29.700 -0.309 0.000 0.759 93 E HN 0.365 nan 8.360 nan 0.000 0.447 94 L N -0.281 120.904 121.223 -0.063 0.000 2.529 94 L HA 0.190 4.530 4.340 -0.001 0.000 0.223 94 L C 0.557 177.472 176.870 0.074 0.000 1.113 94 L CA -0.001 54.848 54.840 0.015 0.000 0.861 94 L CB -0.011 41.989 42.059 -0.098 0.000 1.012 94 L HN 0.060 nan 8.230 nan 0.000 0.461 95 R N -0.075 120.443 120.500 0.030 0.000 3.758 95 R HA -0.152 4.188 4.340 -0.001 0.000 0.299 95 R C -0.028 176.312 176.300 0.068 0.000 1.182 95 R CA 0.680 56.817 56.100 0.061 0.000 0.809 95 R CB -2.299 28.036 30.300 0.058 0.000 1.249 95 R HN 0.358 nan 8.270 nan 0.000 0.497 96 V N -2.983 116.937 119.914 0.011 0.000 2.973 96 V HA 0.842 4.962 4.120 -0.001 0.000 0.314 96 V C 0.655 176.694 176.094 -0.091 0.000 1.066 96 V CA -0.507 61.774 62.300 -0.031 0.000 1.021 96 V CB 1.885 33.579 31.823 -0.215 0.000 1.076 96 V HN 0.179 nan 8.190 nan 0.000 0.462 97 A N 3.296 126.112 122.820 -0.007 0.000 2.289 97 A HA 0.690 5.009 4.320 -0.001 0.000 0.298 97 A C -1.083 176.411 177.584 -0.150 0.000 1.208 97 A CA -1.576 50.437 52.037 -0.040 0.000 0.845 97 A CB 0.603 19.649 19.000 0.077 0.000 1.125 97 A HN 0.817 nan 8.150 nan 0.000 0.517 98 P HA -0.160 nan 4.420 nan 0.000 0.221 98 P C 0.692 177.838 177.300 -0.256 0.000 1.150 98 P CA 1.039 63.784 63.100 -0.592 0.000 0.800 98 P CB 0.202 31.166 31.700 -1.227 0.000 0.787 99 E N 1.068 121.198 120.200 -0.117 0.000 2.515 99 E HA -0.142 4.207 4.350 -0.001 0.000 0.201 99 E C 1.071 177.636 176.600 -0.057 0.000 1.071 99 E CA 0.716 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 0.719 120.874 120.200 -0.074 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 -0.182 0.000 1.046 100 E HN 0.199 nan 8.360 nan 0.000 0.474 101 H N 1.497 120.464 119.070 -0.172 0.000 2.609 101 H HA 0.407 4.963 4.556 -0.001 0.000 0.344 101 H C -2.580 172.599 175.328 -0.248 0.000 1.040 101 H CA -1.717 54.225 56.048 -0.177 0.000 1.216 101 H CB 2.313 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 0.071 nan 4.420 nan 0.000 0.271 102 P C -0.483 176.668 177.300 -0.248 0.000 1.216 102 P CA -0.099 62.706 63.100 -0.490 0.000 0.776 102 P CB 0.742 31.778 31.700 -1.105 0.000 0.881 103 T N 3.557 118.052 114.554 -0.098 0.000 2.833 103 T HA 0.414 4.763 4.350 -0.001 0.000 0.297 103 T C -0.386 174.491 174.700 0.295 0.000 1.015 103 T CA -0.436 61.699 62.100 0.058 0.000 0.963 103 T CB 0.218 69.040 68.868 -0.077 0.000 0.955 103 T HN 0.238 nan 8.240 nan 0.000 0.449 104 L N 5.464 126.882 121.223 0.325 0.000 2.264 104 L HA 0.628 4.967 4.340 -0.001 0.000 0.289 104 L C -1.039 175.890 176.870 0.097 0.000 1.044 104 L CA -0.538 54.458 54.840 0.261 0.000 0.807 104 L CB 0.317 42.430 42.059 0.091 0.000 1.192 104 L HN 0.562 nan 8.230 nan 0.000 0.425 105 L N 3.544 124.816 121.223 0.082 0.000 2.331 105 L HA 0.688 5.028 4.340 -0.001 0.000 0.268 105 L C 0.122 177.017 176.870 0.041 0.000 1.015 105 L CA -0.712 54.151 54.840 0.040 0.000 0.807 105 L CB 2.180 44.241 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 4.996 4.350 -0.001 0.000 0.290 106 T C -0.724 174.012 174.700 0.060 0.000 1.034 106 T CA -0.812 61.313 62.100 0.042 0.000 1.010 106 T CB 2.193 71.085 68.868 0.040 0.000 1.068 106 T HN 0.742 nan 8.240 nan 0.000 0.481 107 E N 1.081 121.301 120.200 0.033 0.000 2.393 107 E HA 0.733 5.083 4.350 -0.001 0.000 0.265 107 E C -0.607 175.997 176.600 0.008 0.000 0.941 107 E CA -1.642 54.785 56.400 0.045 0.000 0.801 107 E CB 1.675 31.409 29.700 0.055 0.000 1.313 107 E HN 0.849 nan 8.360 nan 0.000 0.435 108 A N 0.998 123.824 122.820 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 -0.147 18.864 19.000 0.019 0.000 1.069 108 A HN 0.630 nan 8.150 nan 0.000 0.492 109 P HA -0.169 nan 4.420 nan 0.000 0.218 109 P C 0.222 177.451 177.300 -0.119 0.000 1.165 109 P CA 1.617 64.554 63.100 -0.273 0.000 0.922 109 P CB 0.031 31.355 31.700 -0.628 0.000 0.794 110 L N -2.404 118.794 121.223 -0.042 0.000 3.100 110 L HA 0.274 4.613 4.340 -0.001 0.000 0.259 110 L C 0.256 177.151 176.870 0.042 0.000 1.316 110 L CA -0.698 54.147 54.840 0.007 0.000 0.992 110 L CB -0.405 41.671 42.059 0.027 0.000 1.390 110 L HN -0.142 nan 8.230 nan 0.000 0.550 111 N N 2.291 121.017 118.700 0.042 0.000 2.440 111 N HA 0.085 4.824 4.740 -0.001 0.000 0.265 111 N C -2.309 173.257 175.510 0.093 0.000 1.239 111 N CA -1.021 52.074 53.050 0.076 0.000 0.909 111 N CB 0.594 39.129 38.487 0.080 0.000 1.066 111 N HN 0.000 nan 8.380 nan 0.000 0.474 112 P HA -0.009 nan 4.420 nan 0.000 0.261 112 P C 0.418 177.759 177.300 0.068 0.000 1.183 112 P CA 0.099 63.250 63.100 0.085 0.000 0.761 112 P CB 0.467 32.222 31.700 0.090 0.000 0.785 113 K N 2.952 123.368 120.400 0.026 0.000 2.144 113 K HA -0.278 4.042 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 -0.572 31.738 32.500 -0.316 0.000 0.716 113 K HN 0.496 nan 8.250 nan 0.000 0.454 114 A N 1.561 124.309 122.820 -0.120 0.000 1.969 114 A HA -0.163 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 1.597 53.581 52.037 -0.087 0.000 0.635 114 A CB -0.360 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 -0.456 118.291 118.700 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 1.217 121.807 120.500 0.150 0.000 2.081 116 R HA -0.054 4.285 4.340 -0.001 0.000 0.235 116 R C 1.452 177.817 176.300 0.108 0.000 1.131 116 R CA 1.306 57.498 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 0.363 nan 8.270 nan 0.000 0.436 117 E N -0.041 120.187 120.200 0.046 0.000 2.110 117 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 117 E C 1.876 178.467 176.600 -0.015 0.000 0.988 117 E CA 1.052 57.472 56.400 0.034 0.000 0.804 117 E CB 0.040 29.729 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 -0.123 0.000 2.031 118 K HA -0.096 4.223 4.320 -0.001 0.000 0.205 118 K C 2.171 178.674 176.600 -0.162 0.000 1.049 118 K CA 1.373 57.472 56.287 -0.312 0.000 0.939 118 K CB -0.196 31.779 32.500 -0.875 0.000 0.717 118 K HN 0.165 nan 8.250 nan 0.000 0.438 119 M N -1.291 118.350 119.600 0.068 0.000 2.460 119 M HA -0.037 4.442 4.480 -0.001 0.000 0.263 119 M C 1.018 177.334 176.300 0.026 0.000 1.071 119 M CA 1.661 57.122 55.300 0.268 0.000 1.096 119 M CB -0.471 32.411 32.600 0.470 0.000 1.408 119 M HN -0.111 nan 8.290 nan 0.000 0.463 120 T N 0.666 115.211 114.554 -0.015 0.000 2.894 120 T HA -0.097 4.253 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 1.293 63.325 62.100 -0.114 0.000 1.141 120 T CB -0.214 68.651 68.868 -0.005 0.000 0.873 120 T HN 0.452 nan 8.240 nan 0.000 0.449 121 Q N 0.976 120.759 119.800 -0.029 0.000 2.077 121 Q HA -0.119 4.220 4.340 -0.001 0.000 0.206 121 Q C 2.201 178.225 176.000 0.041 0.000 0.989 121 Q CA 1.645 57.477 55.803 0.048 0.000 0.853 121 Q CB -0.436 28.339 28.738 0.062 0.000 0.907 121 Q HN 0.545 nan 8.270 nan 0.000 0.418 122 I N 0.049 120.654 120.570 0.058 0.000 2.500 122 I HA -0.237 3.933 4.170 -0.001 0.000 0.252 122 I C 2.443 178.645 176.117 0.141 0.000 1.142 122 I CA 0.402 61.780 61.300 0.130 0.000 1.451 122 I CB -0.198 37.995 38.000 0.322 0.000 1.093 122 I HN 0.184 nan 8.210 nan 0.000 0.430 123 M N -0.055 119.548 119.600 0.006 0.000 2.064 123 M HA -0.154 4.325 4.480 -0.001 0.000 0.260 123 M C 2.365 178.603 176.300 -0.103 0.000 1.073 123 M CA 2.093 57.347 55.300 -0.077 0.000 1.124 123 M CB -1.015 31.323 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 -0.091 4.435 4.527 -0.001 0.000 0.297 124 F C 2.414 178.206 175.800 -0.013 0.000 1.094 124 F CA 1.127 59.049 58.000 -0.130 0.000 1.290 124 F CB -0.704 38.039 39.000 -0.429 0.000 1.017 124 F HN 0.296 nan 8.300 nan 0.000 0.483 125 E N -1.037 119.275 120.200 0.186 0.000 2.250 125 E HA -0.067 4.282 4.350 -0.001 0.000 0.192 125 E C 1.939 178.582 176.600 0.072 0.000 0.986 125 E CA 1.453 57.950 56.400 0.163 0.000 0.849 125 E CB -0.067 29.739 29.700 0.176 0.000 0.797 125 E HN 0.427 nan 8.360 nan 0.000 0.482 126 T N -2.461 112.087 114.554 -0.010 0.000 2.990 126 T HA 0.089 4.438 4.350 -0.001 0.000 0.249 126 T C 1.282 175.848 174.700 -0.224 0.000 1.039 126 T CA -0.109 61.903 62.100 -0.147 0.000 1.036 126 T CB -0.094 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 0.400 4.926 4.527 -0.001 0.000 0.295 127 F C 1.082 176.866 175.800 -0.027 0.000 1.117 127 F CA -0.649 57.378 58.000 0.046 0.000 1.361 127 F CB -0.450 38.549 39.000 -0.002 0.000 1.112 127 F HN 0.200 nan 8.300 nan 0.000 0.594 128 N N 0.851 119.651 118.700 0.166 0.000 2.738 128 N HA -0.180 4.560 4.740 -0.001 0.000 0.249 128 N C -0.637 174.923 175.510 0.083 0.000 1.047 128 N CA 0.580 53.712 53.050 0.138 0.000 0.707 128 N CB -1.436 37.117 38.487 0.109 0.000 0.937 128 N HN 0.109 nan 8.380 nan 0.000 0.545 129 V N -2.035 117.898 119.914 0.031 0.000 2.881 129 V HA 0.423 4.542 4.120 -0.001 0.000 0.303 129 V C -0.488 175.645 176.094 0.065 0.000 1.070 129 V CA -0.610 61.646 62.300 -0.073 0.000 1.074 129 V CB 0.863 32.543 31.823 -0.239 0.000 1.012 129 V HN 0.131 nan 8.190 nan 0.000 0.482 130 P HA 0.037 nan 4.420 nan 0.000 0.215 130 P C 0.393 177.789 177.300 0.160 0.000 1.153 130 P CA 2.123 65.245 63.100 0.036 0.000 0.853 130 P CB 0.284 31.936 31.700 -0.081 0.000 0.788 131 A N -1.399 121.471 122.820 0.084 0.000 2.612 131 A HA 0.738 5.057 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 1.152 20.154 19.000 0.002 0.000 1.279 131 A HN 0.106 nan 8.150 nan 0.000 0.411 132 M N -0.455 119.320 119.600 0.291 0.000 3.079 132 M HA 0.931 5.410 4.480 -0.001 0.000 0.277 132 M C -1.067 175.590 176.300 0.597 0.000 1.317 132 M CA -0.708 54.780 55.300 0.313 0.000 0.793 132 M CB 1.388 33.870 32.600 -0.197 0.000 1.690 132 M HN 1.186 nan 8.290 nan 0.000 0.451 133 Y N -0.830 119.626 120.300 0.260 0.000 2.457 133 Y HA 0.648 5.198 4.550 -0.001 0.000 0.322 133 Y C -2.363 173.581 175.900 0.075 0.000 1.218 133 Y CA -1.093 57.097 58.100 0.150 0.000 1.116 133 Y CB 1.679 40.182 38.460 0.073 0.000 1.335 133 Y HN 0.717 nan 8.280 nan 0.000 0.452 134 V N 5.703 125.375 119.914 -0.403 0.000 2.350 134 V HA 0.819 4.938 4.120 -0.001 0.000 0.285 134 V C 0.029 175.912 176.094 -0.352 0.000 1.014 134 V CA -0.208 61.953 62.300 -0.231 0.000 0.831 134 V CB 0.928 32.669 31.823 -0.137 0.000 1.000 134 V HN 0.901 nan 8.190 nan 0.000 0.433 135 A N 5.770 128.524 122.820 -0.109 0.000 2.293 135 A HA 0.832 5.151 4.320 -0.001 0.000 0.302 135 A C -0.329 177.228 177.584 -0.045 0.000 1.119 135 A CA -0.548 51.462 52.037 -0.044 0.000 0.823 135 A CB 0.540 19.576 19.000 0.061 0.000 1.097 135 A HN 0.757 nan 8.150 nan 0.000 0.491 136 I N 1.225 121.768 120.570 -0.045 0.000 2.472 136 I HA 0.061 4.230 4.170 -0.001 0.000 0.290 136 I C 1.433 177.526 176.117 -0.040 0.000 1.016 136 I CA 0.010 61.280 61.300 -0.051 0.000 1.348 136 I CB 1.324 39.281 38.000 -0.071 0.000 1.417 136 I HN 0.902 nan 8.210 nan 0.000 0.521 137 Q N 4.207 123.982 119.800 -0.042 0.000 1.993 137 Q HA -0.220 4.119 4.340 -0.001 0.000 0.202 137 Q C 2.231 178.219 176.000 -0.020 0.000 0.984 137 Q CA 2.005 57.796 55.803 -0.020 0.000 0.837 137 Q CB -0.273 28.457 28.738 -0.013 0.000 0.902 137 Q HN 0.897 nan 8.270 nan 0.000 0.423 138 A N 0.441 123.232 122.820 -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 1.662 53.679 52.037 -0.034 0.000 0.645 138 A CB -0.835 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 -0.218 119.681 119.914 -0.025 0.000 2.427 139 V HA -0.225 3.895 4.120 -0.001 0.000 0.248 139 V C 2.474 178.590 176.094 0.037 0.000 1.051 139 V CA 1.870 64.166 62.300 -0.007 0.000 1.048 139 V CB -0.652 31.153 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 1.099 55.984 54.840 0.075 0.000 0.770 140 L CB -0.562 41.513 42.059 0.026 0.000 0.914 140 L HN 0.251 nan 8.230 nan 0.000 0.439 141 S N 0.203 115.935 115.700 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 59.412 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 0.543 121.795 121.223 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 0.057 0.000 1.073 142 L CA 1.789 56.656 54.840 0.045 0.000 0.748 142 L CB -0.750 41.337 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 2.287 178.165 175.900 -0.037 0.000 1.137 143 Y CA 1.281 59.357 58.100 -0.040 0.000 1.181 143 Y CB -0.586 37.843 38.460 -0.052 0.000 0.989 143 Y HN 0.217 nan 8.280 nan 0.000 0.527 144 A N -0.742 121.963 122.820 -0.191 0.000 2.125 144 A HA -0.109 4.210 4.320 -0.001 0.000 0.219 144 A C 2.120 179.607 177.584 -0.163 0.000 1.156 144 A CA 1.468 53.377 52.037 -0.213 0.000 0.671 144 A CB -1.028 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 -1.825 113.806 115.700 -0.115 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 62.637 63.200 -0.036 0.000 0.782 145 S HN 1.790 nan 8.310 nan 0.000 0.468 146 G N 2.391 111.086 108.800 -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 0.439 120.918 120.500 -0.036 0.000 2.574 147 R HA 0.667 5.006 4.340 -0.001 0.000 0.266 147 R C 1.116 177.450 176.300 0.056 0.000 1.157 147 R CA 0.601 56.705 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 -3.827 110.738 114.554 0.017 0.000 2.975 148 T HA 0.166 4.515 4.350 -0.001 0.000 0.261 148 T C 0.020 174.681 174.700 -0.066 0.000 0.984 148 T CA -0.193 61.907 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 1.122 115.625 114.554 -0.085 0.000 2.886 149 T HA 0.750 5.099 4.350 -0.001 0.000 0.292 149 T C -0.139 174.541 174.700 -0.032 0.000 1.012 149 T CA -0.334 61.706 62.100 -0.100 0.000 0.982 149 T CB 1.831 70.577 68.868 -0.203 0.000 1.018 149 T HN 0.657 nan 8.240 nan 0.000 0.451 150 G N 1.203 109.998 108.800 -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 -2.198 172.696 174.900 -0.010 0.000 1.300 150 G CA -0.765 44.334 45.100 -0.001 0.000 0.843 150 G HN 0.864 nan 8.290 nan 0.000 0.527 151 I N 0.436 120.995 120.570 -0.017 0.000 2.466 151 I HA 0.654 4.823 4.170 -0.001 0.000 0.289 151 I C -0.831 175.279 176.117 -0.013 0.000 1.026 151 I CA -1.064 60.218 61.300 -0.031 0.000 1.078 151 I CB 1.790 39.753 38.000 -0.061 0.000 1.249 151 I HN 0.342 nan 8.210 nan 0.000 0.429 152 V N 7.884 127.790 119.914 -0.013 0.000 2.407 152 V HA 0.271 4.391 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 -0.582 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 4.915 126.152 121.223 0.023 0.000 2.255 153 L HA 0.584 4.924 4.340 -0.001 0.000 0.289 153 L C -0.506 176.384 176.870 0.033 0.000 1.046 153 L CA 0.267 55.127 54.840 0.032 0.000 0.816 153 L CB 0.912 42.995 42.059 0.039 0.000 1.197 153 L HN 0.628 nan 8.230 nan 0.000 0.427 154 D N 2.896 123.326 120.400 0.050 0.000 2.308 154 D HA 0.503 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 0.019 54.051 54.000 0.053 0.000 0.830 154 D CB 1.864 42.702 40.800 0.062 0.000 1.161 154 D HN 0.423 nan 8.370 nan 0.000 0.494 155 S N 1.941 117.658 115.700 0.029 0.000 2.750 155 S HA 0.682 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 0.010 0.000 1.047 155 S CB 0.736 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 2.689 111.495 108.800 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 0.247 175.148 174.900 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 -1.399 119.005 120.400 0.006 0.000 2.338 157 D HA 0.161 4.800 4.640 -0.001 0.000 0.224 157 D C 2.203 178.498 176.300 -0.008 0.000 0.967 157 D CA 1.336 55.335 54.000 -0.002 0.000 0.896 157 D CB 0.162 40.962 40.800 0.001 0.000 1.028 157 D HN 0.363 nan 8.370 nan 0.000 0.493 158 G N -0.503 108.300 108.800 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 0.086 175.106 174.900 0.201 0.000 1.115 158 G CA 0.388 45.510 45.100 0.038 0.000 0.782 158 G HN 0.211 nan 8.290 nan 0.000 0.524 159 V N -1.444 118.533 119.914 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 1.468 33.262 31.823 -0.048 0.000 1.025 159 V HN -0.076 nan 8.190 nan 0.000 0.432 160 T N 1.501 115.955 114.554 -0.165 0.000 2.885 160 T HA 0.756 5.105 4.350 -0.001 0.000 0.285 160 T C -1.039 173.515 174.700 -0.244 0.000 1.019 160 T CA -0.243 61.782 62.100 -0.125 0.000 1.010 160 T CB 1.185 69.989 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 -0.984 174.322 175.328 -0.038 0.000 1.252 161 H CA -0.890 55.135 56.048 -0.039 0.000 1.117 161 H CB 1.495 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 0.591 119.363 118.700 0.120 0.000 2.448 162 N HA 0.443 5.182 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 -0.499 52.571 53.050 0.034 0.000 0.898 162 N CB 2.341 40.829 38.487 0.001 0.000 1.303 162 N HN 0.124 nan 8.380 nan 0.000 0.495 163 V N 3.149 123.044 119.914 -0.033 0.000 2.357 163 V HA 0.460 4.579 4.120 -0.001 0.000 0.281 163 V C -2.363 173.681 176.094 -0.085 0.000 1.015 163 V CA -1.779 60.472 62.300 -0.083 0.000 0.827 163 V CB 1.472 33.228 31.823 -0.112 0.000 1.018 163 V HN 0.526 nan 8.190 nan 0.000 0.432 164 P HA 0.427 nan 4.420 nan 0.000 0.276 164 P C -0.663 176.585 177.300 -0.085 0.000 1.243 164 P CA 0.071 63.120 63.100 -0.086 0.000 0.768 164 P CB 0.682 32.320 31.700 -0.103 0.000 0.856 165 I N 3.893 124.442 120.570 -0.036 0.000 2.465 165 I HA 0.369 4.538 4.170 -0.001 0.000 0.291 165 I C -0.813 175.342 176.117 0.063 0.000 1.014 165 I CA -0.870 60.418 61.300 -0.020 0.000 1.093 165 I CB 1.626 39.606 38.000 -0.034 0.000 1.267 165 I HN 0.294 nan 8.210 nan 0.000 0.431 166 Y N 5.552 125.861 120.300 0.015 0.000 2.326 166 Y HA 0.289 4.838 4.550 -0.001 0.000 0.331 166 Y C 0.359 176.312 175.900 0.089 0.000 0.962 166 Y CA -0.599 57.535 58.100 0.058 0.000 1.167 166 Y CB 0.902 39.411 38.460 0.083 0.000 1.148 166 Y HN 0.604 nan 8.280 nan 0.000 0.463 167 E N 4.265 124.208 120.200 -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 1.577 57.844 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 -0.631 108.171 108.800 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 0.097 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 2.773 123.089 120.300 0.026 0.000 2.425 169 Y HA 0.677 5.227 4.550 -0.001 0.000 0.347 169 Y C 0.559 176.480 175.900 0.035 0.000 0.976 169 Y CA -0.737 57.384 58.100 0.035 0.000 1.190 169 Y CB 0.453 38.950 38.460 0.062 0.000 1.136 169 Y HN 0.680 nan 8.280 nan 0.000 0.517 170 A N 7.033 129.614 122.820 -0.397 0.000 2.511 170 A HA 0.282 4.601 4.320 -0.001 0.000 0.242 170 A C -0.533 176.599 177.584 -0.753 0.000 1.069 170 A CA -0.348 51.438 52.037 -0.419 0.000 0.763 170 A CB -0.192 18.640 19.000 -0.279 0.000 1.001 170 A HN 0.906 nan 8.150 nan 0.000 0.498 171 L N 5.904 126.818 121.223 -0.514 0.000 2.328 171 L HA 0.221 4.560 4.340 -0.001 0.000 0.280 171 L C -1.020 175.505 176.870 -0.575 0.000 1.111 171 L CA -1.539 52.975 54.840 -0.543 0.000 0.909 171 L CB 0.920 42.775 42.059 -0.341 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 0.989 178.149 177.300 -0.232 0.000 1.158 172 P CA 1.806 64.774 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 -1.718 117.339 119.070 -0.022 0.000 2.553 173 H HA 0.464 5.020 4.556 -0.001 0.000 0.269 173 H C 1.195 176.509 175.328 -0.024 0.000 1.011 173 H CA 0.828 56.869 56.048 -0.012 0.000 1.150 173 H CB -0.413 29.349 29.762 0.000 0.000 1.339 173 H HN 0.185 nan 8.280 nan 0.000 0.604 174 A N 0.977 123.546 122.820 -0.418 0.000 2.456 174 A HA 0.275 4.594 4.320 -0.001 0.000 0.237 174 A C 0.869 178.367 177.584 -0.142 0.000 1.217 174 A CA -0.484 51.428 52.037 -0.208 0.000 0.962 174 A CB 0.296 19.155 19.000 -0.235 0.000 1.079 174 A HN 0.179 nan 8.150 nan 0.000 0.536 175 I N 2.336 122.817 120.570 -0.148 0.000 2.683 175 I HA 0.065 4.234 4.170 -0.001 0.000 0.286 175 I C -0.093 176.017 176.117 -0.012 0.000 1.175 175 I CA 0.772 62.029 61.300 -0.072 0.000 1.429 175 I CB 0.555 38.511 38.000 -0.073 0.000 1.371 175 I HN 0.258 nan 8.210 nan 0.000 0.569 176 M N 7.006 126.621 119.600 0.024 0.000 2.464 176 M HA 0.475 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 -0.586 54.718 55.300 0.007 0.000 0.913 176 M CB 2.249 34.836 32.600 -0.023 0.000 1.689 176 M HN 0.536 nan 8.290 nan 0.000 0.445 177 R N 2.368 122.823 120.500 -0.076 0.000 2.534 177 R HA 0.730 5.069 4.340 -0.001 0.000 0.301 177 R C -2.106 174.050 176.300 -0.239 0.000 0.961 177 R CA -0.689 55.242 56.100 -0.282 0.000 0.871 177 R CB 1.671 31.810 30.300 -0.269 0.000 1.170 177 R HN 0.642 nan 8.270 nan 0.000 0.446 178 L N 4.254 125.312 121.223 -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 5.846 126.081 120.400 -0.274 0.000 2.767 179 D HA 0.293 4.932 4.640 -0.001 0.000 0.231 179 D C -0.687 175.510 176.300 -0.171 0.000 1.105 179 D CA 0.482 54.278 54.000 -0.339 0.000 1.024 179 D CB -0.401 40.060 40.800 -0.566 0.000 1.123 179 D HN 0.380 nan 8.370 nan 0.000 0.470 180 L N -1.681 119.472 121.223 -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 -0.953 53.843 54.840 -0.074 0.000 0.866 180 L CB 1.570 43.570 42.059 -0.098 0.000 1.248 180 L HN -0.058 nan 8.230 nan 0.000 0.404 181 A N 2.573 125.382 122.820 -0.018 0.000 3.005 181 A HA 0.829 5.148 4.320 -0.001 0.000 0.282 181 A C 0.980 178.578 177.584 0.024 0.000 1.218 181 A CA -0.127 51.909 52.037 -0.001 0.000 0.703 181 A CB 0.036 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 -0.511 108.309 108.800 0.034 0.000 2.462 182 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.220 182 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.220 182 G C 1.439 176.363 174.900 0.039 0.000 1.121 182 G CA 1.368 46.502 45.100 0.057 0.000 0.758 182 G HN 0.714 nan 8.290 nan 0.000 0.559 183 R N 0.417 120.921 120.500 0.007 0.000 2.062 183 R HA -0.062 4.277 4.340 -0.001 0.000 0.231 183 R C 2.200 178.498 176.300 -0.004 0.000 1.136 183 R CA 1.839 57.928 56.100 -0.018 0.000 0.948 183 R CB -0.336 29.924 30.300 -0.067 0.000 0.845 183 R HN 0.285 nan 8.270 nan 0.000 0.430 184 D N 0.444 120.846 120.400 0.003 0.000 2.123 184 D HA -0.186 4.453 4.640 -0.001 0.000 0.196 184 D C 1.733 178.064 176.300 0.052 0.000 0.992 184 D CA 1.067 55.076 54.000 0.016 0.000 0.833 184 D CB -0.090 40.710 40.800 -0.001 0.000 0.954 184 D HN 0.128 nan 8.370 nan 0.000 0.455 185 L N 0.320 121.579 121.223 0.060 0.000 2.201 185 L HA -0.085 4.255 4.340 -0.001 0.000 0.212 185 L C 2.265 179.203 176.870 0.113 0.000 1.105 185 L CA 1.540 56.443 54.840 0.106 0.000 0.775 185 L CB -0.770 41.363 42.059 0.124 0.000 0.913 185 L HN 0.053 nan 8.230 nan 0.000 0.440 186 T N -1.411 113.180 114.554 0.062 0.000 2.942 186 T HA -0.097 4.252 4.350 -0.001 0.000 0.265 186 T C 1.294 175.985 174.700 -0.014 0.000 1.062 186 T CA 1.181 63.287 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 -0.025 120.387 120.400 0.020 0.000 2.277 187 D HA 0.019 4.659 4.640 -0.001 0.000 0.208 187 D C 1.438 177.767 176.300 0.049 0.000 0.962 187 D CA 0.430 54.438 54.000 0.013 0.000 0.865 187 D CB -0.170 40.642 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 1.910 177.792 175.900 -0.029 0.000 1.124 188 Y CA 0.661 58.752 58.100 -0.015 0.000 1.178 188 Y CB -0.323 38.140 38.460 0.005 0.000 1.010 188 Y HN -0.062 nan 8.280 nan 0.000 0.536 189 L N 0.254 121.387 121.223 -0.149 0.000 2.046 189 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 189 L C 2.322 179.035 176.870 -0.263 0.000 1.077 189 L CA 2.226 56.917 54.840 -0.249 0.000 0.747 189 L CB -1.076 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 0.328 119.796 119.600 -0.221 0.000 2.151 190 M HA -0.300 4.180 4.480 -0.001 0.000 0.256 190 M C 2.203 178.445 176.300 -0.096 0.000 1.072 190 M CA 2.777 57.945 55.300 -0.220 0.000 1.090 190 M CB -0.494 32.017 32.600 -0.149 0.000 1.294 190 M HN 0.501 nan 8.290 nan 0.000 0.415 191 K N 0.537 120.871 120.400 -0.110 0.000 2.001 191 K HA -0.093 4.226 4.320 -0.001 0.000 0.208 191 K C 1.672 178.187 176.600 -0.141 0.000 1.048 191 K CA 2.278 58.516 56.287 -0.082 0.000 0.932 191 K CB -1.612 30.843 32.500 -0.074 0.000 0.715 191 K HN 0.653 nan 8.250 nan 0.000 0.437 192 I N -1.323 119.058 120.570 -0.315 0.000 2.850 192 I HA -0.054 4.115 4.170 -0.001 0.000 0.266 192 I C 1.656 177.712 176.117 -0.103 0.000 1.257 192 I CA 0.819 61.958 61.300 -0.269 0.000 1.465 192 I CB -0.227 37.514 38.000 -0.433 0.000 1.091 192 I HN 0.095 nan 8.210 nan 0.000 0.467 193 L N 1.453 122.671 121.223 -0.008 0.000 2.357 193 L HA 0.025 4.365 4.340 -0.001 0.000 0.211 193 L C 2.640 179.766 176.870 0.426 0.000 1.075 193 L CA 2.030 57.002 54.840 0.221 0.000 0.830 193 L CB -0.520 41.623 42.059 0.141 0.000 0.996 193 L HN 0.454 nan 8.230 nan 0.000 0.467 194 T N -3.646 111.106 114.554 0.330 0.000 2.904 194 T HA -0.186 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 0.234 0.000 1.137 194 T CB -0.379 68.595 68.868 0.178 0.000 0.879 194 T HN 0.418 nan 8.240 nan 0.000 0.467 195 E N 0.624 120.834 120.200 0.015 0.000 2.204 195 E HA -0.106 4.244 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 0.247 56.619 56.400 -0.047 0.000 0.824 195 E CB -0.046 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 0.232 120.686 120.500 -0.076 0.000 2.339 196 R HA -0.041 4.298 4.340 -0.001 0.000 0.199 196 R C 0.212 176.280 176.300 -0.387 0.000 1.018 196 R CA 0.959 56.961 56.100 -0.164 0.000 1.036 196 R CB -0.242 30.031 30.300 -0.046 0.000 0.899 196 R HN 0.286 nan 8.270 nan 0.000 0.473 197 G N 0.441 109.037 108.800 -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 -0.962 173.613 174.900 -0.542 0.000 1.135 197 G CA -0.353 44.520 45.100 -0.378 0.000 0.975 197 G HN 0.231 nan 8.290 nan 0.000 0.511 198 Y N -0.809 119.424 120.300 -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 40.207 38.460 -0.352 0.000 1.298 198 Y HN 0.338 nan 8.280 nan 0.000 0.477 199 S N 0.784 116.244 115.700 -0.400 0.000 2.720 199 S HA 0.588 5.057 4.470 -0.001 0.000 0.278 199 S C -1.996 172.208 174.600 -0.659 0.000 1.172 199 S CA -0.513 57.447 58.200 -0.401 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 4.419 124.381 119.950 0.019 0.000 2.307 200 F HA 0.303 4.830 4.527 -0.001 0.000 0.369 200 F C 1.168 176.968 175.800 0.000 0.000 1.076 200 F CA -0.658 57.339 58.000 -0.005 0.000 1.149 200 F CB 0.658 39.645 39.000 -0.020 0.000 1.410 200 F HN 0.415 nan 8.300 nan 0.000 0.481 201 V N -1.523 118.428 119.914 0.063 0.000 2.484 201 V HA 0.091 4.210 4.120 -0.001 0.000 0.236 201 V C 1.143 177.265 176.094 0.047 0.000 1.062 201 V CA 0.684 63.006 62.300 0.037 0.000 1.081 201 V CB -0.907 30.912 31.823 -0.007 0.000 0.751 201 V HN 0.536 nan 8.190 nan 0.000 0.484 202 T N -2.259 112.320 114.554 0.041 0.000 2.788 202 T HA 0.158 4.508 4.350 -0.001 0.000 0.287 202 T C 1.111 175.841 174.700 0.050 0.000 1.007 202 T CA 0.637 62.760 62.100 0.037 0.000 1.005 202 T CB 1.020 69.904 68.868 0.026 0.000 1.012 202 T HN 0.299 nan 8.240 nan 0.000 0.530 203 T N -0.149 114.427 114.554 0.036 0.000 2.962 203 T HA 0.045 4.394 4.350 -0.001 0.000 0.270 203 T C 1.940 176.662 174.700 0.038 0.000 1.088 203 T CA 1.029 63.150 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 0.462 123.306 122.820 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 0.648 52.712 52.037 0.046 0.000 0.761 204 A CB -0.093 18.931 19.000 0.039 0.000 0.801 204 A HN 0.470 nan 8.150 nan 0.000 0.473 205 E N -0.139 120.121 120.200 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 0.891 57.403 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 2.217 122.781 120.500 0.107 0.000 2.136 206 R HA -0.232 4.107 4.340 -0.001 0.000 0.242 206 R C 2.071 178.345 176.300 -0.042 0.000 1.131 206 R CA 2.433 58.547 56.100 0.023 0.000 0.937 206 R CB -0.649 29.670 30.300 0.032 0.000 0.863 206 R HN 0.203 nan 8.270 nan 0.000 0.435 207 E N -0.468 119.725 120.200 -0.011 0.000 2.085 207 E HA -0.178 4.171 4.350 -0.001 0.000 0.194 207 E C 1.974 178.548 176.600 -0.043 0.000 0.994 207 E CA 1.570 57.959 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 0.096 120.641 120.570 -0.041 0.000 3.001 208 I HA -0.133 4.037 4.170 -0.001 0.000 0.268 208 I C 1.997 177.985 176.117 -0.216 0.000 1.267 208 I CA 0.190 61.448 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 -0.268 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 2.020 64.072 62.300 -0.413 0.000 1.064 209 V CB -0.578 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 2.147 178.403 176.300 -0.073 0.000 1.119 210 R CA 1.838 57.886 56.100 -0.088 0.000 0.970 210 R CB -0.466 29.804 30.300 -0.050 0.000 0.864 210 R HN 0.650 nan 8.270 nan 0.000 0.440 211 D N 0.148 120.492 120.400 -0.094 0.000 2.277 211 D HA -0.076 4.563 4.640 -0.001 0.000 0.208 211 D C 1.847 178.071 176.300 -0.127 0.000 0.962 211 D CA 0.528 54.496 54.000 -0.054 0.000 0.865 211 D CB 0.179 40.987 40.800 0.013 0.000 0.939 211 D HN 0.310 nan 8.370 nan 0.000 0.510 212 I N 0.740 121.123 120.570 -0.312 0.000 2.162 212 I HA -0.214 3.955 4.170 -0.001 0.000 0.238 212 I C 2.695 178.743 176.117 -0.115 0.000 1.076 212 I CA 0.748 61.826 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 -0.070 nan 8.210 nan 0.000 0.408 213 K N 1.195 121.552 120.400 -0.072 0.000 2.034 213 K HA -0.285 4.034 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 2.178 58.501 56.287 0.059 0.000 0.931 213 K CB -0.120 32.419 32.500 0.066 0.000 0.715 213 K HN 0.352 nan 8.250 nan 0.000 0.446 214 E N 0.157 120.409 120.200 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 0.021 29.737 29.700 0.027 0.000 0.752 214 E HN 0.318 nan 8.360 nan 0.000 0.447 215 K N 0.357 120.824 120.400 0.112 0.000 2.025 215 K HA -0.049 4.270 4.320 -0.001 0.000 0.207 215 K C 2.144 178.860 176.600 0.194 0.000 1.049 215 K CA 0.970 57.347 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 0.255 121.577 121.223 0.164 0.000 2.513 216 L HA 0.102 4.442 4.340 -0.001 0.000 0.222 216 L C 0.850 177.838 176.870 0.197 0.000 1.096 216 L CA -0.421 54.502 54.840 0.140 0.000 0.857 216 L CB 0.268 42.361 42.059 0.057 0.000 1.026 216 L HN 0.104 nan 8.230 nan 0.000 0.469 217 C N 0.607 120.074 119.300 0.279 0.000 2.644 217 C HA 0.267 4.726 4.460 -0.001 0.000 0.417 217 C C -0.007 175.385 174.990 0.671 0.000 1.304 217 C CA -0.132 59.109 59.018 0.372 0.000 2.035 217 C CB -0.396 27.505 27.740 0.268 0.000 2.673 217 C HN 0.139 nan 8.230 nan 0.000 0.602 218 Y N 0.616 121.044 120.300 0.214 0.000 2.536 218 Y HA 0.585 5.134 4.550 -0.001 0.000 0.347 218 Y C -0.065 175.988 175.900 0.254 0.000 1.000 218 Y CA -1.123 57.115 58.100 0.229 0.000 1.051 218 Y CB 1.484 40.079 38.460 0.224 0.000 1.259 218 Y HN 0.313 nan 8.280 nan 0.000 0.468 219 V N 2.720 122.770 119.914 0.227 0.000 2.349 219 V HA 0.670 4.789 4.120 -0.001 0.000 0.284 219 V C -0.088 175.829 176.094 -0.295 0.000 1.014 219 V CA -1.059 61.327 62.300 0.144 0.000 0.826 219 V CB 0.866 32.815 31.823 0.209 0.000 1.009 219 V HN 0.865 nan 8.190 nan 0.000 0.431 220 A N 6.047 128.380 122.820 -0.810 0.000 2.354 220 A HA 0.805 5.125 4.320 -0.001 0.000 0.269 220 A C -0.140 176.742 177.584 -1.169 0.000 1.109 220 A CA -0.428 51.072 52.037 -0.895 0.000 0.800 220 A CB 0.448 18.958 19.000 -0.816 0.000 1.045 220 A HN 0.977 nan 8.150 nan 0.000 0.489 221 L N -0.104 120.754 121.223 -0.608 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 0.600 42.489 42.059 -0.283 0.000 1.175 221 L HN 0.725 nan 8.230 nan 0.000 0.431 222 D N 1.783 122.008 120.400 -0.292 0.000 3.133 222 D HA -0.258 4.381 4.640 -0.001 0.000 0.239 222 D C 0.138 176.349 176.300 -0.148 0.000 1.136 222 D CA 0.559 54.457 54.000 -0.170 0.000 0.898 222 D CB -0.641 40.080 40.800 -0.132 0.000 0.959 222 D HN 0.604 nan 8.370 nan 0.000 0.415 223 F N 0.705 120.551 119.950 -0.174 0.000 2.502 223 F HA 0.035 4.561 4.527 -0.001 0.000 0.298 223 F C 2.244 178.000 175.800 -0.073 0.000 1.111 223 F CA 1.360 59.255 58.000 -0.175 0.000 1.445 223 F CB -0.080 38.885 39.000 -0.059 0.000 1.081 223 F HN 0.504 nan 8.300 nan 0.000 0.558 224 E N 0.368 120.638 120.200 0.117 0.000 2.001 224 E HA -0.205 4.144 4.350 -0.001 0.000 0.195 224 E C 0.816 177.451 176.600 0.057 0.000 1.002 224 E CA 1.254 57.703 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 0.815 119.522 118.700 0.011 0.000 2.597 225 N HA -0.011 4.728 4.740 -0.001 0.000 0.269 225 N C 0.077 175.572 175.510 -0.025 0.000 1.204 225 N CA 0.177 53.229 53.050 0.002 0.000 0.947 225 N CB 0.910 39.390 38.487 -0.012 0.000 1.258 225 N HN 0.243 nan 8.380 nan 0.000 0.508 226 E N -0.136 120.045 120.200 -0.032 0.000 2.414 226 E HA 0.209 4.559 4.350 -0.001 0.000 0.208 226 E C 1.686 178.366 176.600 0.132 0.000 0.820 226 E CA 0.283 56.605 56.400 -0.128 0.000 1.143 226 E CB 0.255 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 0.515 120.268 119.600 0.256 0.000 2.099 227 M HA 0.053 4.532 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 1.675 57.176 55.300 0.336 0.000 1.124 227 M CB -1.250 31.507 32.600 0.261 0.000 1.353 227 M HN 0.235 nan 8.290 nan 0.000 0.410 228 A N 0.483 123.372 122.820 0.114 0.000 1.917 228 A HA -0.188 4.132 4.320 -0.001 0.000 0.219 228 A C 2.291 179.917 177.584 0.070 0.000 1.182 228 A CA 2.627 54.708 52.037 0.072 0.000 0.633 228 A CB -1.328 17.701 19.000 0.047 0.000 0.819 228 A HN 0.574 nan 8.150 nan 0.000 0.448 229 T N 0.420 115.018 114.554 0.073 0.000 2.746 229 T HA -0.029 4.320 4.350 -0.001 0.000 0.267 229 T C 2.154 176.911 174.700 0.096 0.000 1.039 229 T CA 1.596 63.738 62.100 0.069 0.000 1.142 229 T CB -0.607 68.294 68.868 0.055 0.000 0.866 229 T HN 0.648 nan 8.240 nan 0.000 0.444 230 A N 1.802 124.713 122.820 0.151 0.000 1.917 230 A HA 0.069 4.389 4.320 -0.001 0.000 0.219 230 A C 2.713 180.347 177.584 0.085 0.000 1.182 230 A CA 2.015 54.141 52.037 0.149 0.000 0.633 230 A CB -1.247 17.870 19.000 0.194 0.000 0.819 230 A HN 0.565 nan 8.150 nan 0.000 0.448 231 A N -0.645 122.219 122.820 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 -0.904 18.121 19.000 0.043 0.000 0.822 231 A HN 0.474 nan 8.150 nan 0.000 0.443 232 S N -0.132 115.590 115.700 0.037 0.000 2.442 232 S HA -0.004 4.466 4.470 -0.001 0.000 0.236 232 S C 0.729 175.346 174.600 0.028 0.000 1.007 232 S CA 0.831 59.048 58.200 0.029 0.000 0.965 232 S CB -0.466 62.751 63.200 0.028 0.000 0.773 232 S HN 0.615 nan 8.310 nan 0.000 0.504 233 S N 1.932 117.654 115.700 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 -0.913 62.303 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 0.644 5.114 4.470 -0.001 0.000 0.272 234 S C 0.854 175.474 174.600 0.034 0.000 1.174 234 S CA -0.263 57.958 58.200 0.035 0.000 1.004 234 S CB 1.116 64.340 63.200 0.039 0.000 1.077 234 S HN 1.166 nan 8.310 nan 0.000 0.553 235 S N 0.494 116.212 115.700 0.030 0.000 3.456 235 S HA 0.188 4.658 4.470 -0.001 0.000 0.229 235 S C 0.978 175.596 174.600 0.030 0.000 1.416 235 S CA -0.388 57.829 58.200 0.027 0.000 1.197 235 S CB -1.286 61.928 63.200 0.023 0.000 1.201 235 S HN 0.746 nan 8.310 nan 0.000 0.479 236 L N -2.116 119.131 121.223 0.040 0.000 2.354 236 L HA 0.393 4.732 4.340 -0.001 0.000 0.212 236 L C 0.744 177.630 176.870 0.027 0.000 1.091 236 L CA -0.060 54.808 54.840 0.047 0.000 0.828 236 L CB -0.443 41.671 42.059 0.092 0.000 0.973 236 L HN 0.113 nan 8.230 nan 0.000 0.461 237 E N 2.250 122.466 120.200 0.027 0.000 2.459 237 E HA 0.027 4.376 4.350 -0.001 0.000 0.264 237 E C -0.653 175.952 176.600 0.008 0.000 1.055 237 E CA 0.651 57.062 56.400 0.018 0.000 0.957 237 E CB 0.632 30.348 29.700 0.026 0.000 0.952 237 E HN 0.078 nan 8.360 nan 0.000 0.448 238 K N 0.711 121.118 120.400 0.012 0.000 2.656 238 K HA 0.199 4.518 4.320 -0.001 0.000 0.253 238 K C -1.320 175.311 176.600 0.051 0.000 1.002 238 K CA -0.151 56.147 56.287 0.019 0.000 0.880 238 K CB 1.600 34.093 32.500 -0.011 0.000 1.232 238 K HN 0.223 nan 8.250 nan 0.000 0.456 239 S N 2.980 118.715 115.700 0.058 0.000 2.475 239 S HA 0.365 4.835 4.470 -0.001 0.000 0.281 239 S C -1.339 173.323 174.600 0.104 0.000 1.198 239 S CA -0.414 57.834 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 3.065 123.358 120.300 -0.012 0.000 2.360 240 Y HA 0.418 4.967 4.550 -0.001 0.000 0.337 240 Y C -0.017 175.874 175.900 -0.016 0.000 1.039 240 Y CA -0.903 57.190 58.100 -0.012 0.000 1.109 240 Y CB 0.917 39.366 38.460 -0.018 0.000 1.201 240 Y HN 0.628 nan 8.280 nan 0.000 0.458 241 E N 5.568 125.595 120.200 -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 -0.536 55.768 56.400 -0.159 0.000 0.817 241 E CB 0.719 30.324 29.700 -0.158 0.000 1.080 241 E HN 0.781 nan 8.360 nan 0.000 0.397 242 L N 5.988 127.249 121.223 0.064 0.000 2.416 242 L HA 0.102 4.442 4.340 -0.001 0.000 0.212 242 L C -1.440 175.476 176.870 0.076 0.000 1.200 242 L CA -0.610 54.323 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 -0.537 176.774 177.300 0.018 0.000 1.148 243 P CA 1.269 64.396 63.100 0.046 0.000 0.828 243 P CB -0.135 31.595 31.700 0.050 0.000 0.783 244 D N -2.226 118.185 120.400 0.018 0.000 2.560 244 D HA 0.103 4.742 4.640 -0.001 0.000 0.277 244 D C 1.642 177.941 176.300 -0.002 0.000 1.194 244 D CA -0.205 53.798 54.000 0.006 0.000 1.092 244 D CB -0.142 40.663 40.800 0.008 0.000 1.169 244 D HN -0.034 nan 8.370 nan 0.000 0.607 245 G N -0.885 107.913 108.800 -0.004 0.000 2.414 245 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.215 245 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.215 245 G C 1.038 175.938 174.900 -0.001 0.000 1.188 245 G CA 0.190 45.286 45.100 -0.007 0.000 0.783 245 G HN 0.500 nan 8.290 nan 0.000 0.537 246 Q N 1.297 121.100 119.800 0.005 0.000 2.621 246 Q HA -0.100 4.239 4.340 -0.001 0.000 0.323 246 Q C 0.569 176.577 176.000 0.014 0.000 1.097 246 Q CA 0.227 56.035 55.803 0.008 0.000 1.177 246 Q CB -1.058 27.681 28.738 0.002 0.000 1.314 246 Q HN 0.419 nan 8.270 nan 0.000 0.348 247 V N 1.309 121.233 119.914 0.018 0.000 2.409 247 V HA 0.189 4.308 4.120 -0.001 0.000 0.270 247 V C 0.617 176.732 176.094 0.036 0.000 1.019 247 V CA -0.295 62.021 62.300 0.027 0.000 1.066 247 V CB 0.097 31.933 31.823 0.021 0.000 1.021 247 V HN 0.419 nan 8.190 nan 0.000 0.476 248 I N 4.658 125.240 120.570 0.020 0.000 2.440 248 I HA 0.506 4.675 4.170 -0.001 0.000 0.294 248 I C 0.531 176.670 176.117 0.037 0.000 0.995 248 I CA 0.287 61.543 61.300 -0.074 0.000 1.306 248 I CB 1.801 39.644 38.000 -0.261 0.000 1.407 248 I HN 0.835 nan 8.210 nan 0.000 0.501 249 T N 7.156 121.791 114.554 0.136 0.000 2.823 249 T HA 0.664 5.013 4.350 -0.001 0.000 0.279 249 T C -0.796 174.000 174.700 0.160 0.000 0.998 249 T CA -0.420 61.763 62.100 0.138 0.000 0.994 249 T CB 0.554 69.499 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 0.084 0.000 2.497 250 I HA 0.434 4.603 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 61.053 61.300 0.046 0.000 1.071 250 I CB 1.860 39.863 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 0.348 45.442 45.100 -0.011 0.000 0.867 251 G HN 0.551 nan 8.290 nan 0.000 0.590 252 N N 1.320 119.952 118.700 -0.112 0.000 2.176 252 N HA -0.020 4.719 4.740 -0.001 0.000 0.187 252 N C 1.962 177.108 175.510 -0.606 0.000 1.043 252 N CA 1.093 53.965 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 2.206 122.183 120.200 -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 -0.182 0.000 0.736 253 E HN 0.411 nan 8.360 nan 0.000 0.478 254 R N 0.655 121.039 120.500 -0.192 0.000 2.196 254 R HA -0.227 4.113 4.340 -0.001 0.000 0.259 254 R C 2.126 178.483 176.300 0.094 0.000 1.154 254 R CA 2.537 58.602 56.100 -0.059 0.000 0.976 254 R CB -0.365 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 -2.212 117.842 119.950 0.173 0.000 2.724 255 F HA 0.369 4.896 4.527 -0.001 0.000 0.306 255 F C 1.478 177.369 175.800 0.153 0.000 1.100 255 F CA -0.580 57.613 58.000 0.321 0.000 1.255 255 F CB -0.202 39.136 39.000 0.564 0.000 1.072 255 F HN -0.231 nan 8.300 nan 0.000 0.589 256 R N 0.041 120.497 120.500 -0.073 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 57.372 56.100 0.106 0.000 0.989 256 R CB -1.069 29.213 30.300 -0.031 0.000 0.876 256 R HN 0.537 nan 8.270 nan 0.000 0.457 257 C N 1.431 120.845 119.300 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 0.492 59.644 59.018 0.223 0.000 1.706 257 C CB -0.829 26.958 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 1.263 178.513 177.300 -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 31.197 31.700 -0.360 0.000 0.802 259 E N -0.715 119.324 120.200 -0.269 0.000 2.331 259 E HA -0.143 4.207 4.350 -0.001 0.000 0.199 259 E C 1.091 177.263 176.600 -0.713 0.000 1.008 259 E CA 1.116 57.132 56.400 -0.641 0.000 0.843 259 E CB -0.251 28.716 29.700 -1.220 0.000 0.761 259 E HN 0.207 nan 8.360 nan 0.000 0.507 260 T N 0.834 115.023 114.554 -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 0.751 62.465 62.100 -0.643 0.000 1.139 260 T CB -0.118 68.457 68.868 -0.487 0.000 0.871 260 T HN 0.200 nan 8.240 nan 0.000 0.454 261 L N -0.282 120.689 121.223 -0.420 0.000 2.187 261 L HA -0.069 4.271 4.340 -0.001 0.000 0.213 261 L C 1.959 178.465 176.870 -0.608 0.000 1.100 261 L CA 1.279 55.822 54.840 -0.494 0.000 0.765 261 L CB -0.491 41.219 42.059 -0.583 0.000 0.904 261 L HN 0.259 nan 8.230 nan 0.000 0.437 262 F N -1.050 118.847 119.950 -0.088 0.000 2.582 262 F HA 0.069 4.595 4.527 -0.001 0.000 0.290 262 F C 0.836 176.604 175.800 -0.053 0.000 1.115 262 F CA -0.040 57.975 58.000 0.025 0.000 1.445 262 F CB 0.066 39.071 39.000 0.008 0.000 1.126 262 F HN -0.031 nan 8.300 nan 0.000 0.574 263 Q N 0.078 119.785 119.800 -0.155 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 -1.593 54.071 55.803 -0.233 0.000 0.736 263 Q CB 1.608 30.091 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 0.758 178.022 177.300 -0.060 0.000 1.160 264 P CA 0.790 63.811 63.100 -0.131 0.000 0.777 264 P CB 0.416 32.058 31.700 -0.098 0.000 0.814 265 S N -1.523 114.181 115.700 0.006 0.000 2.440 265 S HA -0.166 4.304 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 0.927 59.174 58.200 0.078 0.000 0.972 265 S CB -1.573 61.689 63.200 0.102 0.000 0.774 265 S HN -0.021 nan 8.310 nan 0.000 0.501 266 F N 2.353 122.219 119.950 -0.140 0.000 2.333 266 F HA 0.190 4.717 4.527 -0.001 0.000 0.300 266 F C 1.641 177.299 175.800 -0.236 0.000 1.083 266 F CA -0.241 57.639 58.000 -0.201 0.000 1.395 266 F CB -0.490 38.269 39.000 -0.401 0.000 1.056 266 F HN 0.387 nan 8.300 nan 0.000 0.529 267 I N -4.208 116.344 120.570 -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 0.221 38.140 38.000 -0.135 0.000 1.267 267 I HN 0.026 nan 8.210 nan 0.000 0.495 268 G N 1.831 110.634 108.800 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 0.405 45.507 45.100 0.004 0.000 0.749 268 G HN 0.498 nan 8.290 nan 0.000 0.512 269 M N -0.102 119.484 119.600 -0.022 0.000 2.209 269 M HA 0.302 4.782 4.480 -0.001 0.000 0.355 269 M C 0.874 177.159 176.300 -0.025 0.000 1.171 269 M CA -0.509 54.771 55.300 -0.034 0.000 1.069 269 M CB 1.178 33.743 32.600 -0.058 0.000 1.622 269 M HN -0.032 nan 8.290 nan 0.000 0.459 270 E N 0.908 121.094 120.200 -0.023 0.000 2.474 270 E HA 0.034 4.383 4.350 -0.001 0.000 0.194 270 E C 0.661 177.247 176.600 -0.024 0.000 1.041 270 E CA 0.120 56.510 56.400 -0.017 0.000 0.874 270 E CB 0.210 29.903 29.700 -0.012 0.000 0.914 270 E HN 0.745 nan 8.360 nan 0.000 0.498 271 S N 0.551 116.228 115.700 -0.038 0.000 2.580 271 S HA 0.367 4.836 4.470 -0.001 0.000 0.266 271 S C 0.615 175.187 174.600 -0.047 0.000 1.354 271 S CA -0.290 57.882 58.200 -0.048 0.000 1.008 271 S CB 1.340 64.500 63.200 -0.068 0.000 0.898 271 S HN 0.132 nan 8.310 nan 0.000 0.555 272 A N 1.388 124.177 122.820 -0.051 0.000 2.310 272 A HA 0.665 4.984 4.320 -0.001 0.000 0.260 272 A C 0.743 178.276 177.584 -0.085 0.000 1.112 272 A CA -0.167 51.834 52.037 -0.060 0.000 0.804 272 A CB -0.583 18.380 19.000 -0.062 0.000 1.081 272 A HN 1.344 nan 8.150 nan 0.000 0.499 273 G N -1.366 107.367 108.800 -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 0.745 121.260 120.570 -0.090 0.000 2.242 274 I HA -0.385 3.784 4.170 -0.001 0.000 0.242 274 I C 2.811 178.959 176.117 0.052 0.000 0.998 274 I CA 2.549 63.828 61.300 -0.035 0.000 1.283 274 I CB -0.273 37.647 38.000 -0.133 0.000 0.985 274 I HN 0.774 nan 8.210 nan 0.000 0.415 275 H N -0.570 118.621 119.070 0.202 0.000 2.395 275 H HA -0.014 4.541 4.556 -0.001 0.000 0.299 275 H C 1.889 177.316 175.328 0.164 0.000 1.070 275 H CA 1.499 57.673 56.048 0.210 0.000 1.356 275 H CB -0.759 29.151 29.762 0.248 0.000 1.401 275 H HN 0.508 nan 8.280 nan 0.000 0.524 276 E N 0.403 120.188 120.200 -0.691 0.000 2.107 276 E HA -0.072 4.278 4.350 -0.001 0.000 0.191 276 E C 1.951 178.528 176.600 -0.038 0.000 0.982 276 E CA 1.292 57.520 56.400 -0.286 0.000 0.809 276 E CB 0.167 29.674 29.700 -0.320 0.000 0.756 276 E HN 0.447 nan 8.360 nan 0.000 0.459 277 T N 0.236 114.739 114.554 -0.085 0.000 2.857 277 T HA -0.095 4.254 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 1.379 63.463 62.100 -0.026 0.000 1.139 277 T CB -0.233 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 0.963 115.543 114.554 0.044 0.000 2.665 278 T HA -0.164 4.186 4.350 -0.001 0.000 0.268 278 T C 1.566 176.294 174.700 0.046 0.000 1.035 278 T CA 1.542 63.675 62.100 0.055 0.000 1.151 278 T CB -0.480 68.455 68.868 0.112 0.000 0.862 278 T HN 0.505 nan 8.240 nan 0.000 0.438 279 Y N 1.986 122.287 120.300 0.001 0.000 2.163 279 Y HA -0.107 4.443 4.550 -0.001 0.000 0.288 279 Y C 2.143 178.037 175.900 -0.010 0.000 1.136 279 Y CA 1.522 59.635 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 -0.942 117.818 118.700 0.100 0.000 2.223 280 N HA -0.190 4.550 4.740 -0.001 0.000 0.185 280 N C 1.999 177.452 175.510 -0.095 0.000 1.016 280 N CA 1.018 54.070 53.050 0.003 0.000 0.863 280 N CB -0.262 38.263 38.487 0.063 0.000 0.983 280 N HN 0.202 nan 8.380 nan 0.000 0.429 281 S N 0.637 116.284 115.700 -0.088 0.000 2.359 281 S HA -0.043 4.426 4.470 -0.001 0.000 0.224 281 S C 1.825 176.333 174.600 -0.154 0.000 1.035 281 S CA 0.897 59.037 58.200 -0.101 0.000 1.018 281 S CB -0.139 63.008 63.200 -0.087 0.000 0.876 281 S HN 0.224 nan 8.310 nan 0.000 0.448 282 I N 0.308 120.734 120.570 -0.239 0.000 2.202 282 I HA -0.123 4.047 4.170 -0.001 0.000 0.242 282 I C 1.838 177.768 176.117 -0.311 0.000 1.091 282 I CA 1.050 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 0.178 119.548 119.600 -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 56.239 55.300 -0.251 0.000 1.034 283 M CB -0.377 32.043 32.600 -0.300 0.000 1.675 283 M HN -0.036 nan 8.290 nan 0.000 0.514 284 K N -1.664 118.679 120.400 -0.095 0.000 2.353 284 K HA 0.186 4.506 4.320 -0.001 0.000 0.195 284 K C -0.080 176.531 176.600 0.019 0.000 1.031 284 K CA -0.023 56.249 56.287 -0.023 0.000 1.079 284 K CB 0.476 32.971 32.500 -0.009 0.000 0.857 284 K HN 0.285 nan 8.250 nan 0.000 0.535 285 C N 1.195 120.481 119.300 -0.023 0.000 2.325 285 C HA 0.190 4.649 4.460 -0.001 0.000 0.370 285 C C 0.406 175.392 174.990 -0.007 0.000 1.217 285 C CA -0.981 58.039 59.018 0.005 0.000 2.254 285 C CB 1.048 28.763 27.740 -0.042 0.000 2.282 285 C HN 0.433 nan 8.230 nan 0.000 0.564 286 D N 0.121 120.516 120.400 -0.008 0.000 2.423 286 D HA 0.063 4.703 4.640 -0.001 0.000 0.238 286 D C 0.858 177.140 176.300 -0.031 0.000 1.142 286 D CA -0.053 53.926 54.000 -0.034 0.000 0.884 286 D CB 0.489 41.248 40.800 -0.068 0.000 1.199 286 D HN 0.317 nan 8.370 nan 0.000 0.438 287 I N 2.168 122.726 120.570 -0.020 0.000 2.208 287 I HA -0.208 3.961 4.170 -0.001 0.000 0.245 287 I C 1.849 177.974 176.117 0.013 0.000 1.097 287 I CA 1.248 62.547 61.300 -0.000 0.000 1.363 287 I CB -0.543 37.459 38.000 0.003 0.000 1.051 287 I HN 0.426 nan 8.210 nan 0.000 0.413 288 D N 0.879 121.277 120.400 -0.003 0.000 2.224 288 D HA -0.053 4.586 4.640 -0.001 0.000 0.205 288 D C 2.201 178.516 176.300 0.026 0.000 0.965 288 D CA 1.564 55.569 54.000 0.009 0.000 0.852 288 D CB -0.007 40.786 40.800 -0.011 0.000 0.947 288 D HN 0.579 nan 8.370 nan 0.000 0.494 289 I N -1.913 118.658 120.570 0.002 0.000 3.603 289 I HA 0.084 4.254 4.170 -0.001 0.000 0.297 289 I C 1.867 178.023 176.117 0.065 0.000 1.269 289 I CA 0.029 61.361 61.300 0.055 0.000 1.361 289 I CB 0.067 38.075 38.000 0.012 0.000 1.063 289 I HN -0.277 nan 8.210 nan 0.000 0.448 290 R N 2.537 123.062 120.500 0.040 0.000 2.152 290 R HA -0.097 4.242 4.340 -0.001 0.000 0.232 290 R C 2.084 178.484 176.300 0.168 0.000 1.117 290 R CA 1.350 57.472 56.100 0.037 0.000 0.981 290 R CB -0.449 29.892 30.300 0.069 0.000 0.870 290 R HN 0.550 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 0.911 177.616 176.600 0.176 0.000 1.050 291 K CA 1.369 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 1.370 121.848 120.400 0.130 0.000 2.084 292 D HA -0.073 4.566 4.640 -0.001 0.000 0.196 292 D C 2.087 178.434 176.300 0.078 0.000 0.985 292 D CA 0.809 54.871 54.000 0.104 0.000 0.826 292 D CB -0.125 40.750 40.800 0.125 0.000 0.978 292 D HN 0.036 nan 8.370 nan 0.000 0.456 293 L N 0.375 121.621 121.223 0.039 0.000 2.043 293 L HA -0.205 4.134 4.340 -0.001 0.000 0.212 293 L C 2.321 179.170 176.870 -0.034 0.000 1.075 293 L CA 1.394 56.211 54.840 -0.038 0.000 0.752 293 L CB -1.214 40.767 42.059 -0.131 0.000 0.891 293 L HN 0.144 nan 8.230 nan 0.000 0.432 294 Y N -0.745 119.577 120.300 0.037 0.000 2.293 294 Y HA -0.076 4.473 4.550 -0.001 0.000 0.291 294 Y C 2.274 178.197 175.900 0.038 0.000 1.137 294 Y CA 0.952 59.077 58.100 0.041 0.000 1.202 294 Y CB -0.526 37.961 38.460 0.044 0.000 0.990 294 Y HN 0.147 nan 8.280 nan 0.000 0.537 295 A N -0.743 122.190 122.820 0.189 0.000 2.337 295 A HA 0.134 4.453 4.320 -0.001 0.000 0.227 295 A C 0.389 178.019 177.584 0.077 0.000 1.259 295 A CA 0.137 52.244 52.037 0.117 0.000 0.870 295 A CB -0.379 18.674 19.000 0.089 0.000 0.927 295 A HN 0.357 nan 8.150 nan 0.000 0.497 296 N N 0.530 119.271 118.700 0.069 0.000 2.673 296 N HA 0.068 4.808 4.740 -0.001 0.000 0.265 296 N C -1.475 174.053 175.510 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 0.304 nan 8.380 nan 0.000 0.506 297 N N 0.587 119.313 118.700 0.044 0.000 2.469 297 N HA 0.215 4.954 4.740 -0.001 0.000 0.239 297 N C -0.744 174.786 175.510 0.034 0.000 1.053 297 N CA -0.121 52.953 53.050 0.040 0.000 0.937 297 N CB 0.947 39.475 38.487 0.068 0.000 1.163 297 N HN 0.006 nan 8.380 nan 0.000 0.509 298 V N 3.941 123.868 119.914 0.022 0.000 2.481 298 V HA 0.354 4.473 4.120 -0.001 0.000 0.286 298 V C 0.182 176.287 176.094 0.019 0.000 1.042 298 V CA -0.486 61.824 62.300 0.017 0.000 0.928 298 V CB 1.416 33.245 31.823 0.010 0.000 0.986 298 V HN 0.647 nan 8.190 nan 0.000 0.462 299 M N 4.642 124.252 119.600 0.018 0.000 2.336 299 M HA 0.577 5.056 4.480 -0.001 0.000 0.342 299 M C -0.200 176.103 176.300 0.005 0.000 1.128 299 M CA 0.287 55.597 55.300 0.017 0.000 1.016 299 M CB 1.836 34.449 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 -0.520 174.074 174.600 -0.010 0.000 1.141 300 S CA -0.266 57.932 58.200 -0.003 0.000 0.843 300 S CB 1.878 65.086 63.200 0.013 0.000 1.122 300 S HN 1.409 nan 8.310 nan 0.000 0.468 301 G N -0.185 108.597 108.800 -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 0.624 175.469 174.900 -0.092 0.000 1.229 301 G CA -0.086 44.990 45.100 -0.038 0.000 0.796 301 G HN 1.664 nan 8.290 nan 0.000 0.654 302 G N -0.310 108.428 108.800 -0.102 0.000 2.469 302 G HA2 -0.062 3.897 3.960 -0.001 0.000 0.219 302 G HA3 -0.062 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 -0.154 0.000 0.763 302 G HN 1.323 nan 8.290 nan 0.000 0.561 303 T N 0.534 114.983 114.554 -0.176 0.000 3.118 303 T HA -0.003 4.346 4.350 -0.001 0.000 0.260 303 T C 2.376 176.921 174.700 -0.258 0.000 1.139 303 T CA 1.551 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 -0.819 113.638 114.554 -0.161 0.000 3.188 304 T HA 0.218 4.567 4.350 -0.001 0.000 0.250 304 T C 1.613 176.246 174.700 -0.112 0.000 1.077 304 T CA -0.138 61.919 62.100 -0.073 0.000 0.967 304 T CB -0.247 68.606 68.868 -0.025 0.000 1.006 304 T HN 0.115 nan 8.240 nan 0.000 0.552 305 M N 0.265 119.708 119.600 -0.263 0.000 2.514 305 M HA 0.219 4.698 4.480 -0.001 0.000 0.258 305 M C -0.328 175.870 176.300 -0.171 0.000 1.119 305 M CA 0.092 55.263 55.300 -0.215 0.000 1.111 305 M CB -0.717 31.738 32.600 -0.241 0.000 1.390 305 M HN 0.280 nan 8.290 nan 0.000 0.475 306 Y N 2.156 122.460 120.300 0.006 0.000 2.846 306 Y HA -0.006 4.543 4.550 -0.001 0.000 0.352 306 Y C -1.785 174.088 175.900 -0.045 0.000 1.298 306 Y CA -1.711 56.402 58.100 0.022 0.000 1.634 306 Y CB -1.357 37.153 38.460 0.083 0.000 1.214 306 Y HN 0.106 nan 8.280 nan 0.000 0.529 307 P HA 0.010 nan 4.420 nan 0.000 0.264 307 P C 0.813 178.021 177.300 -0.153 0.000 1.179 307 P CA 1.587 64.581 63.100 -0.176 0.000 0.763 307 P CB 0.542 31.986 31.700 -0.426 0.000 0.806 308 G N 2.299 111.029 108.800 -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 0.715 175.591 174.900 -0.039 0.000 0.991 308 G CA 0.256 45.292 45.100 -0.105 0.000 0.689 308 G HN 0.585 nan 8.290 nan 0.000 0.522 309 I N -0.091 120.507 120.570 0.047 0.000 2.406 309 I HA 0.272 4.441 4.170 -0.001 0.000 0.249 309 I C 2.711 178.903 176.117 0.125 0.000 1.122 309 I CA 2.049 63.443 61.300 0.157 0.000 1.431 309 I CB -0.108 38.006 38.000 0.189 0.000 1.087 309 I HN 0.307 nan 8.210 nan 0.000 0.424 310 A N 0.310 123.163 122.820 0.055 0.000 1.872 310 A HA -0.186 4.133 4.320 -0.001 0.000 0.214 310 A C 1.987 179.575 177.584 0.008 0.000 1.187 310 A CA 1.859 53.919 52.037 0.039 0.000 0.614 310 A CB -0.742 18.267 19.000 0.015 0.000 0.826 310 A HN 0.444 nan 8.150 nan 0.000 0.442 311 D N -0.525 119.855 120.400 -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 0.877 54.837 54.000 -0.067 0.000 0.830 311 D CB -0.327 40.417 40.800 -0.092 0.000 0.959 311 D HN 0.180 nan 8.370 nan 0.000 0.452 312 R N 0.217 120.631 120.500 -0.144 0.000 2.073 312 R HA -0.047 4.292 4.340 -0.001 0.000 0.234 312 R C 2.148 178.334 176.300 -0.190 0.000 1.134 312 R CA 0.697 56.638 56.100 -0.265 0.000 0.952 312 R CB -0.422 29.638 30.300 -0.400 0.000 0.850 312 R HN 0.200 nan 8.270 nan 0.000 0.433 313 M N 0.603 120.195 119.600 -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 1.280 56.633 55.300 0.088 0.000 1.114 313 M CB -0.680 32.026 32.600 0.178 0.000 1.387 313 M HN 0.094 nan 8.290 nan 0.000 0.420 314 Q N 0.377 120.187 119.800 0.016 0.000 2.030 314 Q HA -0.169 4.171 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 1.397 57.207 55.803 0.012 0.000 0.843 314 Q CB -0.088 28.644 28.738 -0.010 0.000 0.904 314 Q HN 0.284 nan 8.270 nan 0.000 0.420 315 K N 0.429 120.796 120.400 -0.056 0.000 2.296 315 K HA -0.027 4.292 4.320 -0.001 0.000 0.200 315 K C 1.805 178.352 176.600 -0.088 0.000 1.048 315 K CA 0.364 56.604 56.287 -0.078 0.000 0.966 315 K CB 0.178 32.610 32.500 -0.113 0.000 0.754 315 K HN 0.197 nan 8.250 nan 0.000 0.466 316 E N 0.725 120.865 120.200 -0.099 0.000 2.072 316 E HA -0.094 4.255 4.350 -0.001 0.000 0.190 316 E C 1.997 178.614 176.600 0.029 0.000 0.982 316 E CA 0.970 57.305 56.400 -0.107 0.000 0.803 316 E CB 0.053 29.648 29.700 -0.175 0.000 0.755 316 E HN 0.445 nan 8.360 nan 0.000 0.453 317 I N -1.168 119.460 120.570 0.096 0.000 3.030 317 I HA -0.039 4.130 4.170 -0.001 0.000 0.270 317 I C 2.192 178.364 176.117 0.092 0.000 1.211 317 I CA 0.943 62.342 61.300 0.164 0.000 1.479 317 I CB -0.528 37.642 38.000 0.283 0.000 1.105 317 I HN -0.145 nan 8.210 nan 0.000 0.447 318 T N 0.927 115.499 114.554 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 -0.795 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 0.033 122.832 122.820 -0.035 0.000 2.255 319 A HA 0.481 4.800 4.320 -0.001 0.000 0.206 319 A C 1.991 179.539 177.584 -0.060 0.000 1.193 319 A CA 0.309 52.317 52.037 -0.048 0.000 0.794 319 A CB -0.699 18.266 19.000 -0.057 0.000 0.794 319 A HN 0.581 nan 8.150 nan 0.000 0.481 320 L N -2.181 119.006 121.223 -0.059 0.000 2.803 320 L HA 0.349 4.689 4.340 -0.001 0.000 0.246 320 L C 1.171 178.018 176.870 -0.040 0.000 1.100 320 L CA 0.222 54.965 54.840 -0.162 0.000 0.919 320 L CB 0.252 42.089 42.059 -0.371 0.000 1.285 320 L HN 0.350 nan 8.230 nan 0.000 0.522 321 A N 0.884 123.735 122.820 0.052 0.000 2.340 321 A HA 0.514 4.833 4.320 -0.001 0.000 0.268 321 A C -2.324 175.226 177.584 -0.058 0.000 1.100 321 A CA -1.078 50.967 52.037 0.014 0.000 0.803 321 A CB -0.328 18.462 19.000 -0.350 0.000 1.043 321 A HN -0.029 nan 8.150 nan 0.000 0.488 322 P HA 0.117 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 63.251 63.100 -0.036 0.000 0.762 322 P CB 0.714 32.410 31.700 -0.007 0.000 0.799 323 S N 1.415 117.085 115.700 -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 1.765 59.933 58.200 -0.053 0.000 0.970 323 S CB -0.965 62.215 63.200 -0.035 0.000 0.762 323 S HN 0.690 nan 8.310 nan 0.000 0.510 324 T N -0.984 113.543 114.554 -0.045 0.000 3.098 324 T HA 0.151 4.501 4.350 -0.001 0.000 0.266 324 T C 0.414 175.086 174.700 -0.046 0.000 1.145 324 T CA 0.372 62.452 62.100 -0.033 0.000 1.092 324 T CB -0.258 68.599 68.868 -0.017 0.000 0.908 324 T HN 0.168 nan 8.240 nan 0.000 0.526 325 M N 1.629 121.174 119.600 -0.091 0.000 2.409 325 M HA 0.448 4.928 4.480 -0.001 0.000 0.329 325 M C -0.341 175.899 176.300 -0.101 0.000 1.180 325 M CA -0.906 54.317 55.300 -0.128 0.000 1.053 325 M CB 1.585 33.993 32.600 -0.320 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 0.491 4.810 4.320 -0.001 0.000 0.270 326 K C -1.456 175.152 176.600 0.015 0.000 1.002 326 K CA -0.561 55.718 56.287 -0.013 0.000 0.868 326 K CB 0.679 33.190 32.500 0.018 0.000 1.093 326 K HN 0.581 nan 8.250 nan 0.000 0.454 327 I N 3.746 124.324 120.570 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 1.459 39.480 38.000 0.035 0.000 1.389 327 I HN 0.575 nan 8.210 nan 0.000 0.488 328 K N 6.408 126.867 120.400 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 -0.461 55.864 56.287 0.065 0.000 0.919 328 K CB 0.868 33.399 32.500 0.052 0.000 1.289 328 K HN 0.338 nan 8.250 nan 0.000 0.463 329 I N 6.056 126.659 120.570 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 -0.743 60.587 61.300 0.051 0.000 1.237 329 I CB -0.010 38.024 38.000 0.056 0.000 1.418 329 I HN 0.472 nan 8.210 nan 0.000 0.481 330 I N 5.291 125.878 120.570 0.028 0.000 2.371 330 I HA 0.444 4.613 4.170 -0.001 0.000 0.290 330 I C 0.652 176.777 176.117 0.013 0.000 1.028 330 I CA 0.163 61.472 61.300 0.015 0.000 1.345 330 I CB 1.334 39.340 38.000 0.010 0.000 1.407 330 I HN 0.657 nan 8.210 nan 0.000 0.501 331 A N 7.732 130.555 122.820 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 -1.222 50.815 52.037 -0.001 0.000 0.745 331 A CB -0.186 18.815 19.000 0.002 0.000 1.161 331 A HN 0.459 nan 8.150 nan 0.000 0.445 332 P HA 0.275 nan 4.420 nan 0.000 0.274 332 P C -1.733 175.551 177.300 -0.026 0.000 1.246 332 P CA -1.229 61.861 63.100 -0.016 0.000 0.795 332 P CB 0.839 32.531 31.700 -0.012 0.000 1.006 333 P HA -0.120 nan 4.420 nan 0.000 0.218 333 P C 0.405 177.676 177.300 -0.048 0.000 1.152 333 P CA 1.479 64.559 63.100 -0.033 0.000 0.826 333 P CB 0.118 31.807 31.700 -0.019 0.000 0.790 334 E N 0.666 120.850 120.200 -0.028 0.000 2.494 334 E HA -0.074 4.276 4.350 -0.001 0.000 0.193 334 E C 1.902 178.455 176.600 -0.078 0.000 1.074 334 E CA 0.066 56.446 56.400 -0.033 0.000 0.867 334 E CB -1.134 28.597 29.700 0.051 0.000 0.924 334 E HN 0.410 nan 8.360 nan 0.000 0.502 335 R N 2.332 122.787 120.500 -0.074 0.000 2.204 335 R HA -0.296 4.043 4.340 -0.001 0.000 0.253 335 R C 1.547 177.773 176.300 -0.123 0.000 1.172 335 R CA 1.906 57.962 56.100 -0.072 0.000 0.994 335 R CB -0.779 29.484 30.300 -0.061 0.000 0.874 335 R HN 0.367 nan 8.270 nan 0.000 0.462 336 K N -0.607 119.637 120.400 -0.260 0.000 2.360 336 K HA -0.126 4.193 4.320 -0.001 0.000 0.201 336 K C 0.185 176.559 176.600 -0.376 0.000 1.046 336 K CA 1.180 57.251 56.287 -0.360 0.000 0.945 336 K CB -0.004 32.180 32.500 -0.527 0.000 0.750 336 K HN 0.321 nan 8.250 nan 0.000 0.464 337 Y N 0.777 121.096 120.300 0.032 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 -1.360 56.794 58.100 0.091 0.000 1.189 337 Y CB 0.413 38.920 38.460 0.079 0.000 1.180 337 Y HN -0.005 nan 8.280 nan 0.000 0.538 338 S N 0.025 115.819 115.700 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 -0.040 119.953 119.914 0.132 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 2.231 64.598 62.300 0.112 0.000 1.030 339 V CB -0.728 31.166 31.823 0.119 0.000 0.643 339 V HN 0.709 nan 8.190 nan 0.000 0.445 340 W N 0.076 121.415 121.300 0.065 0.000 2.381 340 W HA -0.091 4.569 4.660 -0.001 0.000 0.301 340 W C 2.248 178.785 176.519 0.029 0.000 1.205 340 W CA 1.545 58.912 57.345 0.037 0.000 1.285 340 W CB -0.124 29.352 29.460 0.026 0.000 1.133 340 W HN 0.176 nan 8.180 nan 0.000 0.521 341 I N 0.215 120.930 120.570 0.243 0.000 2.315 341 I HA -0.161 4.008 4.170 -0.001 0.000 0.248 341 I C 2.617 178.702 176.117 -0.054 0.000 1.117 341 I CA 1.446 62.829 61.300 0.139 0.000 1.404 341 I CB -1.178 36.952 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 -0.180 3.780 3.960 -0.001 0.000 0.219 342 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.219 342 G C 1.685 176.560 174.900 -0.041 0.000 1.135 342 G CA 0.844 45.952 45.100 0.014 0.000 0.767 342 G HN 0.502 nan 8.290 nan 0.000 0.550 343 G N 0.104 108.777 108.800 -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 2.016 176.656 174.900 -0.435 0.000 1.156 343 G CA 1.323 46.218 45.100 -0.343 0.000 0.793 343 G HN 0.444 nan 8.290 nan 0.000 0.535 344 S N 0.048 115.416 115.700 -0.553 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 -0.464 0.000 0.999 344 S CB -0.246 62.653 63.200 -0.503 0.000 0.844 344 S HN 0.357 nan 8.310 nan 0.000 0.459 345 I N 0.823 121.302 120.570 -0.152 0.000 2.090 345 I HA -0.159 4.010 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 1.110 62.370 61.300 -0.065 0.000 1.324 345 I CB -0.401 37.562 38.000 -0.062 0.000 1.044 345 I HN 0.317 nan 8.210 nan 0.000 0.399 346 L N 1.109 122.293 121.223 -0.066 0.000 2.013 346 L HA -0.221 4.118 4.340 -0.001 0.000 0.212 346 L C 2.380 178.873 176.870 -0.629 0.000 1.073 346 L CA 2.373 57.034 54.840 -0.300 0.000 0.753 346 L CB -0.697 41.081 42.059 -0.468 0.000 0.890 346 L HN 0.231 nan 8.230 nan 0.000 0.432 347 A N -1.470 120.976 122.820 -0.624 0.000 2.067 347 A HA -0.068 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 52.944 52.037 -0.545 0.000 0.683 347 A CB -0.753 18.091 19.000 -0.260 0.000 0.808 347 A HN 0.648 nan 8.150 nan 0.000 0.455 348 S N -0.828 114.839 115.700 -0.055 0.000 2.501 348 S HA 0.211 4.681 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 -0.300 57.928 58.200 0.046 0.000 0.919 348 S CB -0.366 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 3.081 124.317 121.223 0.022 0.000 2.514 349 L HA 0.108 4.448 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 0.453 55.325 54.840 0.053 0.000 0.864 349 L CB 0.348 42.429 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 1.887 60.129 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 -0.764 113.828 114.554 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 -0.136 61.984 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 1.814 121.684 119.950 -0.133 0.000 2.615 352 F HA 0.222 4.748 4.527 -0.001 0.000 0.297 352 F C 2.404 178.040 175.800 -0.272 0.000 1.124 352 F CA 0.109 57.935 58.000 -0.291 0.000 1.451 352 F CB -0.118 38.644 39.000 -0.397 0.000 1.103 352 F HN 0.026 nan 8.300 nan 0.000 0.569 353 Q N 0.700 120.488 119.800 -0.019 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 1.878 57.776 55.803 0.159 0.000 0.858 353 Q CB -0.255 28.583 28.738 0.167 0.000 0.905 353 Q HN 0.540 nan 8.270 nan 0.000 0.420 354 Q N -0.984 118.748 119.800 -0.112 0.000 2.515 354 Q HA -0.069 4.270 4.340 -0.001 0.000 0.212 354 Q C 1.079 176.944 176.000 -0.225 0.000 0.970 354 Q CA 0.599 56.333 55.803 -0.116 0.000 0.941 354 Q CB -0.177 28.512 28.738 -0.082 0.000 0.998 354 Q HN 0.355 nan 8.270 nan 0.000 0.518 355 M N -1.314 117.965 119.600 -0.535 0.000 2.382 355 M HA 0.196 4.676 4.480 -0.001 0.000 0.247 355 M C -0.436 175.573 176.300 -0.485 0.000 1.104 355 M CA -0.165 54.794 55.300 -0.568 0.000 1.030 355 M CB 0.175 32.280 32.600 -0.825 0.000 1.424 355 M HN 0.079 nan 8.290 nan 0.000 0.486 356 W N 1.956 122.964 121.300 -0.486 0.000 2.443 356 W HA 0.010 4.670 4.660 -0.001 0.000 0.335 356 W C -0.051 176.490 176.519 0.035 0.000 1.382 356 W CA -0.541 56.712 57.345 -0.154 0.000 1.305 356 W CB 0.075 29.482 29.460 -0.088 0.000 1.283 356 W HN -0.054 nan 8.180 nan 0.000 0.567 357 I N 4.681 125.527 120.570 0.460 0.000 2.436 357 I HA 0.010 4.179 4.170 -0.001 0.000 0.289 357 I C 1.036 177.401 176.117 0.414 0.000 1.083 357 I CA -0.285 61.238 61.300 0.373 0.000 1.372 357 I CB -0.740 37.499 38.000 0.400 0.000 1.408 357 I HN 0.326 nan 8.210 nan 0.000 0.516 358 T N 3.245 117.919 114.554 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 -0.148 0.000 1.001 358 T CA -0.832 61.328 62.100 0.100 0.000 1.041 358 T CB 1.360 70.253 68.868 0.042 0.000 1.028 358 T HN 0.521 nan 8.240 nan 0.000 0.511 359 K N 0.561 120.817 120.400 -0.239 0.000 2.228 359 K HA -0.210 4.110 4.320 -0.001 0.000 0.205 359 K C 2.040 178.528 176.600 -0.187 0.000 1.045 359 K CA 1.291 57.352 56.287 -0.376 0.000 0.931 359 K CB -0.556 31.862 32.500 -0.138 0.000 0.727 359 K HN 0.572 nan 8.250 nan 0.000 0.458 360 Q N 1.157 120.896 119.800 -0.103 0.000 1.967 360 Q HA -0.179 4.161 4.340 -0.001 0.000 0.202 360 Q C 1.949 177.907 176.000 -0.071 0.000 0.985 360 Q CA 1.976 57.738 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 -0.373 119.800 120.200 -0.046 0.000 2.086 361 E HA -0.234 4.115 4.350 -0.001 0.000 0.200 361 E C 1.769 178.353 176.600 -0.027 0.000 1.012 361 E CA 1.858 58.248 56.400 -0.017 0.000 0.812 361 E CB -0.436 29.285 29.700 0.036 0.000 0.743 361 E HN 0.378 nan 8.360 nan 0.000 0.453 362 Y N 1.678 121.823 120.300 -0.257 0.000 2.109 362 Y HA -0.207 4.342 4.550 -0.001 0.000 0.285 362 Y C 1.774 177.564 175.900 -0.184 0.000 1.131 362 Y CA 1.859 59.792 58.100 -0.278 0.000 1.121 362 Y CB -0.337 37.720 38.460 -0.673 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 -0.271 0.000 2.271 363 D HA -0.183 4.456 4.640 -0.001 0.000 0.207 363 D C 1.736 177.898 176.300 -0.230 0.000 0.983 363 D CA 1.685 55.519 54.000 -0.276 0.000 0.878 363 D CB -0.084 40.638 40.800 -0.131 0.000 0.920 363 D HN 0.622 nan 8.370 nan 0.000 0.479 364 E N -0.521 119.574 120.200 -0.175 0.000 2.216 364 E HA 0.148 4.497 4.350 -0.001 0.000 0.192 364 E C 1.620 178.148 176.600 -0.120 0.000 0.973 364 E CA 0.369 56.695 56.400 -0.123 0.000 0.851 364 E CB 0.401 30.054 29.700 -0.078 0.000 0.804 364 E HN 0.136 nan 8.360 nan 0.000 0.477 365 A N 0.560 123.305 122.820 -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 0.543 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 -0.356 108.312 108.800 -0.219 0.000 2.829 366 G HA2 -0.141 3.819 3.960 -0.001 0.000 0.628 366 G HA3 -0.141 3.819 3.960 -0.001 0.000 0.628 366 G C -1.604 173.335 174.900 0.064 0.000 1.412 366 G CA -0.268 44.698 45.100 -0.223 0.000 0.864 366 G HN 0.060 nan 8.290 nan 0.000 0.544 367 P HA -0.004 nan 4.420 nan 0.000 0.223 367 P C 2.014 179.471 177.300 0.261 0.000 1.144 367 P CA 1.575 64.924 63.100 0.416 0.000 0.783 367 P CB 0.047 31.930 31.700 0.304 0.000 0.771 368 S N -0.648 115.161 115.700 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 1.120 59.423 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 0.942 121.605 120.570 0.156 0.000 2.113 369 I HA -0.156 4.013 4.170 -0.001 0.000 0.242 369 I C 2.178 178.373 176.117 0.130 0.000 1.057 369 I CA 1.609 62.989 61.300 0.133 0.000 1.314 369 I CB -0.597 37.493 38.000 0.150 0.000 1.022 369 I HN 0.230 nan 8.210 nan 0.000 0.408 370 V N -0.482 119.538 119.914 0.176 0.000 2.951 370 V HA -0.193 3.926 4.120 -0.001 0.000 0.255 370 V C 2.453 178.587 176.094 0.067 0.000 1.088 370 V CA 1.659 64.034 62.300 0.126 0.000 1.109 370 V CB -0.888 31.035 31.823 0.166 0.000 0.724 370 V HN 0.725 nan 8.190 nan 0.000 0.471 371 H N 1.493 120.596 119.070 0.055 0.000 2.457 371 H HA -0.017 4.539 4.556 -0.001 0.000 0.297 371 H C 1.399 176.739 175.328 0.020 0.000 1.092 371 H CA 1.550 57.618 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 0.583 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 -0.186 0.000 0.687 372 R HN 0.000 nan 8.270 nan 0.000 0.535