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 2zwh_1_A DATA FIRST_RESID 1 DATA SEQUENCE DEDETTALVC DNGSGLVKAG FAGDDAPRAV FPSIVGRPRH QGVMVGMGQK DATA SEQUENCE DSYVGDEAQS KRGILTLKYP IEXGIITNWD 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 HRKCF 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 0.000 176.322 176.300 0.037 0.000 2.045 1 D CA 0.000 54.058 54.000 0.097 0.000 0.868 1 D CB 0.000 40.860 40.800 0.100 0.000 0.688 2 E N 0.550 120.762 120.200 0.021 0.000 3.464 2 E HA -0.292 4.020 4.350 -0.063 0.000 0.362 2 E C 0.410 177.016 176.600 0.009 0.000 1.544 2 E CA 1.523 57.926 56.400 0.005 0.000 1.816 2 E CB -1.129 28.564 29.700 -0.011 0.000 1.767 2 E HN 0.705 nan 8.360 nan 0.000 0.458 3 D N 1.447 121.851 120.400 0.006 0.000 2.389 3 D HA -0.038 4.564 4.640 -0.063 0.000 0.221 3 D C 0.674 176.985 176.300 0.018 0.000 0.974 3 D CA 1.311 55.317 54.000 0.010 0.000 0.923 3 D CB 0.183 40.986 40.800 0.006 0.000 0.892 3 D HN 0.109 nan 8.370 nan 0.000 0.518 4 E N -1.350 118.865 120.200 0.025 0.000 2.392 4 E HA 0.224 4.536 4.350 -0.063 0.000 0.269 4 E C 0.722 177.355 176.600 0.055 0.000 0.924 4 E CA -0.248 56.175 56.400 0.039 0.000 0.784 4 E CB 1.466 31.187 29.700 0.035 0.000 1.292 4 E HN -0.159 nan 8.360 nan 0.000 0.447 5 T N 0.398 114.997 114.554 0.075 0.000 2.595 5 T HA -0.084 4.229 4.350 -0.063 0.000 0.264 5 T C 0.275 175.049 174.700 0.123 0.000 1.058 5 T CA 1.819 63.979 62.100 0.100 0.000 1.166 5 T CB -0.459 68.494 68.868 0.141 0.000 0.863 5 T HN 0.787 nan 8.240 nan 0.000 0.415 6 T N 0.596 115.225 114.554 0.125 0.000 0.541 6 T HA 0.153 4.466 4.350 -0.063 0.000 0.774 6 T C -0.135 174.665 174.700 0.167 0.000 0.992 6 T CA 0.053 62.228 62.100 0.126 0.000 4.077 6 T CB -1.356 67.575 68.868 0.104 0.000 2.303 6 T HN 1.575 nan 8.240 nan 0.000 0.398 7 A N -1.002 121.909 122.820 0.152 0.000 2.351 7 A HA 0.583 4.865 4.320 -0.063 0.000 0.296 7 A C -2.382 175.244 177.584 0.069 0.000 1.028 7 A CA -0.882 51.243 52.037 0.147 0.000 0.575 7 A CB 0.577 19.660 19.000 0.139 0.000 1.461 7 A HN 1.056 nan 8.150 nan 0.000 0.589 8 L N 0.589 121.832 121.223 0.035 0.000 2.386 8 L HA 0.678 4.980 4.340 -0.063 0.000 0.271 8 L C -0.275 176.520 176.870 -0.126 0.000 0.993 8 L CA -0.635 54.162 54.840 -0.073 0.000 0.819 8 L CB 1.115 43.087 42.059 -0.144 0.000 1.294 8 L HN 0.575 nan 8.230 nan 0.000 0.414 9 V N 1.574 121.330 119.914 -0.264 0.000 2.617 9 V HA 0.589 4.671 4.120 -0.063 0.000 0.298 9 V C -0.233 175.587 176.094 -0.457 0.000 1.048 9 V CA -0.398 61.635 62.300 -0.445 0.000 0.964 9 V CB 2.162 33.498 31.823 -0.810 0.000 1.004 9 V HN 0.935 nan 8.190 nan 0.000 0.466 10 C N 3.445 122.504 119.300 -0.401 0.000 2.871 10 C HA 0.507 4.929 4.460 -0.063 0.000 0.378 10 C C -1.411 173.465 174.990 -0.190 0.000 1.052 10 C CA -0.799 58.062 59.018 -0.262 0.000 1.250 10 C CB 1.038 28.687 27.740 -0.150 0.000 1.689 10 C HN 1.016 nan 8.230 nan 0.000 0.506 11 D N 3.709 124.059 120.400 -0.083 0.000 2.308 11 D HA 0.551 5.153 4.640 -0.063 0.000 0.242 11 D C -0.571 175.763 176.300 0.058 0.000 1.059 11 D CA 0.278 54.297 54.000 0.030 0.000 0.830 11 D CB 1.025 41.930 40.800 0.175 0.000 1.161 11 D HN 0.702 nan 8.370 nan 0.000 0.494 12 N N 2.372 121.098 118.700 0.044 0.000 2.235 12 N HA 0.756 5.458 4.740 -0.063 0.000 0.293 12 N C -0.634 174.907 175.510 0.052 0.000 1.083 12 N CA -0.584 52.491 53.050 0.042 0.000 0.801 12 N CB 1.975 40.517 38.487 0.092 0.000 1.559 12 N HN 0.428 nan 8.380 nan 0.000 0.472 13 G N -0.090 108.731 108.800 0.035 0.000 3.085 13 G HA2 0.237 4.159 3.960 -0.063 0.000 0.264 13 G HA3 0.237 4.159 3.960 -0.063 0.000 0.264 13 G C -0.194 174.730 174.900 0.040 0.000 1.206 13 G CA -0.399 44.730 45.100 0.048 0.000 0.809 13 G HN 0.465 nan 8.290 nan 0.000 0.592 14 S N -0.539 115.201 115.700 0.067 0.000 2.436 14 S HA 0.095 4.527 4.470 -0.063 0.000 0.228 14 S C 1.906 176.593 174.600 0.144 0.000 1.014 14 S CA 1.439 59.712 58.200 0.121 0.000 0.950 14 S CB 0.096 63.366 63.200 0.116 0.000 0.784 14 S HN 0.818 nan 8.310 nan 0.000 0.504 15 G N 0.493 109.337 108.800 0.074 0.000 2.808 15 G HA2 0.399 4.321 3.960 -0.063 0.000 0.210 15 G HA3 0.399 4.321 3.960 -0.063 0.000 0.210 15 G C 0.099 174.955 174.900 -0.074 0.000 1.177 15 G CA -0.252 44.869 45.100 0.035 0.000 0.853 15 G HN 0.296 nan 8.290 nan 0.000 0.625 16 L N 1.722 122.907 121.223 -0.063 0.000 2.322 16 L HA 0.511 4.813 4.340 -0.063 0.000 0.281 16 L C -0.595 176.166 176.870 -0.182 0.000 1.014 16 L CA -0.835 53.925 54.840 -0.132 0.000 0.815 16 L CB 2.520 44.545 42.059 -0.057 0.000 1.247 16 L HN -0.106 nan 8.230 nan 0.000 0.421 17 V N 3.728 123.399 119.914 -0.404 0.000 2.498 17 V HA 0.196 4.278 4.120 -0.063 0.000 0.279 17 V C 0.084 176.078 176.094 -0.166 0.000 1.048 17 V CA -0.464 61.632 62.300 -0.339 0.000 0.967 17 V CB 1.245 32.691 31.823 -0.629 0.000 0.988 17 V HN 0.664 nan 8.190 nan 0.000 0.473 18 K N 4.615 125.024 120.400 0.015 0.000 2.530 18 K HA 0.685 4.967 4.320 -0.063 0.000 0.230 18 K C -0.385 176.377 176.600 0.269 0.000 1.002 18 K CA -0.194 56.157 56.287 0.107 0.000 1.014 18 K CB 1.740 34.319 32.500 0.133 0.000 1.286 18 K HN 0.720 nan 8.250 nan 0.000 0.480 19 A N 1.714 124.627 122.820 0.155 0.000 2.295 19 A HA 0.893 5.175 4.320 -0.063 0.000 0.318 19 A C 0.151 177.785 177.584 0.084 0.000 1.134 19 A CA -0.363 51.719 52.037 0.076 0.000 0.827 19 A CB 1.241 20.184 19.000 -0.095 0.000 1.136 19 A HN 0.707 nan 8.150 nan 0.000 0.493 20 G N -0.942 107.877 108.800 0.032 0.000 2.749 20 G HA2 0.574 4.496 3.960 -0.063 0.000 0.300 20 G HA3 0.574 4.496 3.960 -0.063 0.000 0.300 20 G C -0.566 174.158 174.900 -0.292 0.000 1.352 20 G CA -0.563 44.517 45.100 -0.033 0.000 0.789 20 G HN 0.439 nan 8.290 nan 0.000 0.509 21 F N 0.507 120.478 119.950 0.035 0.000 2.562 21 F HA 0.718 5.208 4.527 -0.062 0.000 0.202 21 F C 1.264 177.032 175.800 -0.053 0.000 1.177 21 F CA 0.608 58.574 58.000 -0.056 0.000 0.937 21 F CB 0.112 39.087 39.000 -0.043 0.000 1.520 21 F HN 0.639 nan 8.300 nan 0.000 0.667 22 A N -1.166 121.775 122.820 0.202 0.000 2.572 22 A HA 0.548 4.830 4.320 -0.063 0.000 0.295 22 A C 0.363 178.001 177.584 0.089 0.000 1.072 22 A CA -0.160 51.916 52.037 0.065 0.000 0.691 22 A CB 0.972 19.999 19.000 0.045 0.000 1.291 22 A HN 1.252 nan 8.150 nan 0.000 0.404 23 G N 0.314 109.145 108.800 0.051 0.000 2.377 23 G HA2 -0.239 3.683 3.960 -0.063 0.000 0.250 23 G HA3 -0.239 3.683 3.960 -0.063 0.000 0.250 23 G C 0.108 175.085 174.900 0.128 0.000 1.039 23 G CA 0.579 45.720 45.100 0.068 0.000 0.625 23 G HN 0.947 nan 8.290 nan 0.000 0.526 24 D N 2.224 122.746 120.400 0.204 0.000 2.478 24 D HA 0.109 4.711 4.640 -0.063 0.000 0.234 24 D C 1.597 178.081 176.300 0.306 0.000 1.154 24 D CA 0.656 54.809 54.000 0.256 0.000 0.874 24 D CB 0.470 41.480 40.800 0.350 0.000 1.198 24 D HN 0.597 nan 8.370 nan 0.000 0.455 25 D N 1.225 121.713 120.400 0.146 0.000 2.120 25 D HA -0.144 4.458 4.640 -0.063 0.000 0.191 25 D C 0.616 176.915 176.300 -0.002 0.000 0.994 25 D CA 0.878 54.925 54.000 0.079 0.000 0.838 25 D CB 0.205 41.010 40.800 0.008 0.000 0.976 25 D HN 0.375 nan 8.370 nan 0.000 0.447 26 A N -0.015 122.597 122.820 -0.346 0.000 2.567 26 A HA 0.576 4.858 4.320 -0.063 0.000 0.289 26 A C -2.673 174.100 177.584 -1.351 0.000 1.177 26 A CA -1.211 50.275 52.037 -0.917 0.000 0.694 26 A CB 1.306 20.019 19.000 -0.478 0.000 1.292 26 A HN 0.030 nan 8.150 nan 0.000 0.425 27 P HA 0.284 nan 4.420 nan 0.000 0.272 27 P C -0.331 176.710 177.300 -0.432 0.000 1.254 27 P CA 0.091 62.592 63.100 -0.998 0.000 0.795 27 P CB 0.786 31.987 31.700 -0.832 0.000 1.022 28 R N -0.454 119.909 120.500 -0.228 0.000 3.609 28 R HA 0.325 4.627 4.340 -0.063 0.000 0.149 28 R C 0.567 176.790 176.300 -0.129 0.000 0.948 28 R CA 0.237 56.239 56.100 -0.164 0.000 1.014 28 R CB -0.891 29.295 30.300 -0.190 0.000 1.404 28 R HN 0.536 nan 8.270 nan 0.000 0.493 29 A N 2.572 125.315 122.820 -0.128 0.000 2.363 29 A HA 0.560 4.842 4.320 -0.063 0.000 0.270 29 A C -0.061 177.561 177.584 0.063 0.000 1.121 29 A CA -0.217 51.798 52.037 -0.036 0.000 0.800 29 A CB 0.438 19.393 19.000 -0.073 0.000 1.052 29 A HN 0.131 nan 8.150 nan 0.000 0.493 30 V N 0.276 120.284 119.914 0.156 0.000 2.817 30 V HA 0.815 4.897 4.120 -0.063 0.000 0.303 30 V C -0.982 175.296 176.094 0.305 0.000 1.151 30 V CA -0.820 61.569 62.300 0.148 0.000 0.929 30 V CB 0.731 32.550 31.823 -0.006 0.000 1.030 30 V HN 1.382 nan 8.190 nan 0.000 0.427 31 F N 2.300 122.240 119.950 -0.016 0.000 2.688 31 F HA 0.934 5.425 4.527 -0.060 0.000 0.308 31 F C -3.219 172.536 175.800 -0.076 0.000 1.117 31 F CA -2.571 55.392 58.000 -0.063 0.000 0.976 31 F CB 1.589 40.487 39.000 -0.169 0.000 1.291 31 F HN 0.395 nan 8.300 nan 0.000 0.439 32 P HA 0.070 nan 4.420 nan 0.000 0.267 32 P C -0.545 176.571 177.300 -0.306 0.000 1.205 32 P CA 0.052 63.039 63.100 -0.188 0.000 0.765 32 P CB 1.127 32.767 31.700 -0.099 0.000 0.828 33 S N 4.467 119.929 115.700 -0.396 0.000 3.072 33 S HA 0.355 4.787 4.470 -0.063 0.000 0.306 33 S C 0.633 175.029 174.600 -0.341 0.000 1.207 33 S CA -0.336 57.643 58.200 -0.368 0.000 1.008 33 S CB -1.166 61.847 63.200 -0.312 0.000 1.390 33 S HN 0.348 nan 8.310 nan 0.000 0.523 34 I N -1.299 119.134 120.570 -0.228 0.000 2.918 34 I HA 0.661 4.793 4.170 -0.063 0.000 0.301 34 I C -1.163 174.905 176.117 -0.081 0.000 1.312 34 I CA -1.330 59.834 61.300 -0.226 0.000 1.007 34 I CB 1.992 39.830 38.000 -0.270 0.000 1.281 34 I HN -0.036 nan 8.210 nan 0.000 0.440 35 V N 2.483 122.369 119.914 -0.045 0.000 2.483 35 V HA 0.728 4.810 4.120 -0.063 0.000 0.297 35 V C 0.458 176.585 176.094 0.055 0.000 1.027 35 V CA -0.224 62.087 62.300 0.018 0.000 0.855 35 V CB 1.790 33.625 31.823 0.020 0.000 0.995 35 V HN 0.997 nan 8.190 nan 0.000 0.424 36 G N 3.664 112.530 108.800 0.111 0.000 2.389 36 G HA2 0.730 4.653 3.960 -0.063 0.000 0.317 36 G HA3 0.730 4.653 3.960 -0.063 0.000 0.317 36 G C -0.860 174.201 174.900 0.267 0.000 1.137 36 G CA -0.478 44.705 45.100 0.139 0.000 0.870 36 G HN 0.540 nan 8.290 nan 0.000 0.496 37 R N 0.558 121.182 120.500 0.207 0.000 2.837 37 R HA 0.568 4.870 4.340 -0.063 0.000 0.271 37 R C -2.768 173.672 176.300 0.234 0.000 0.993 37 R CA -2.243 54.005 56.100 0.247 0.000 0.931 37 R CB 2.163 32.544 30.300 0.136 0.000 1.206 37 R HN 0.235 nan 8.270 nan 0.000 0.474 38 P HA 0.165 nan 4.420 nan 0.000 0.252 38 P C -0.554 176.824 177.300 0.131 0.000 1.727 38 P CA -0.240 62.994 63.100 0.224 0.000 1.134 38 P CB 0.446 32.306 31.700 0.268 0.000 1.876 39 R N 0.836 121.390 120.500 0.091 0.000 2.193 39 R HA -0.173 4.129 4.340 -0.063 0.000 0.229 39 R C 1.782 178.128 176.300 0.077 0.000 1.110 39 R CA 1.408 57.548 56.100 0.067 0.000 0.988 39 R CB -1.399 28.927 30.300 0.043 0.000 0.871 39 R HN 0.389 nan 8.270 nan 0.000 0.458 40 H N 0.492 119.569 119.070 0.012 0.000 2.495 40 H HA -0.013 4.505 4.556 -0.063 0.000 0.287 40 H C 0.114 175.452 175.328 0.018 0.000 1.033 40 H CA 1.205 57.258 56.048 0.008 0.000 1.307 40 H CB 0.273 30.034 29.762 -0.001 0.000 1.401 40 H HN 0.247 nan 8.280 nan 0.000 0.555 41 Q N -1.668 118.205 119.800 0.123 0.000 1.520 41 Q HA -0.281 4.021 4.340 -0.063 0.000 0.380 41 Q C 1.344 177.397 176.000 0.088 0.000 0.930 41 Q CA 1.849 57.694 55.803 0.070 0.000 0.725 41 Q CB -1.694 27.046 28.738 0.002 0.000 4.230 41 Q HN 0.700 nan 8.270 nan 0.000 0.635 42 G N -1.276 107.545 108.800 0.035 0.000 2.552 42 G HA2 -0.159 3.763 3.960 -0.063 0.000 0.267 42 G HA3 -0.159 3.763 3.960 -0.063 0.000 0.267 42 G C -0.003 174.925 174.900 0.047 0.000 1.174 42 G CA 1.984 47.112 45.100 0.047 0.000 0.955 42 G HN 1.443 nan 8.290 nan 0.000 0.546 43 V N -1.137 118.811 119.914 0.056 0.000 3.101 43 V HA 0.880 4.963 4.120 -0.063 0.000 0.311 43 V C -0.075 176.048 176.094 0.047 0.000 1.536 43 V CA 0.198 62.524 62.300 0.043 0.000 1.004 43 V CB 1.542 33.383 31.823 0.031 0.000 1.040 43 V HN 2.008 nan 8.190 nan 0.000 0.480 44 M N -1.003 118.618 119.600 0.036 0.000 2.643 44 M HA 0.883 5.325 4.480 -0.063 0.000 0.276 44 M C -1.377 174.937 176.300 0.024 0.000 1.200 44 M CA -0.407 54.913 55.300 0.033 0.000 0.863 44 M CB 2.125 34.745 32.600 0.034 0.000 1.711 44 M HN 0.308 nan 8.290 nan 0.000 0.492 45 V N -0.613 119.314 119.914 0.021 0.000 4.518 45 V HA 0.401 4.483 4.120 -0.063 0.000 0.148 45 V C 0.732 176.834 176.094 0.015 0.000 1.333 45 V CA 0.751 63.060 62.300 0.015 0.000 1.088 45 V CB 0.790 32.621 31.823 0.014 0.000 1.192 45 V HN 1.070 nan 8.190 nan 0.000 0.625 46 G N 1.160 109.970 108.800 0.016 0.000 2.448 46 G HA2 0.598 4.520 3.960 -0.063 0.000 0.285 46 G HA3 0.598 4.520 3.960 -0.063 0.000 0.285 46 G C -0.831 174.083 174.900 0.023 0.000 1.176 46 G CA 0.052 45.162 45.100 0.017 0.000 0.852 46 G HN 0.069 nan 8.290 nan 0.000 0.530 47 M N 1.032 120.647 119.600 0.026 0.000 2.413 47 M HA 0.404 4.847 4.480 -0.063 0.000 0.287 47 M C 0.245 176.574 176.300 0.048 0.000 1.186 47 M CA -0.941 54.383 55.300 0.039 0.000 0.927 47 M CB 1.645 34.263 32.600 0.029 0.000 1.715 47 M HN 0.646 nan 8.290 nan 0.000 0.478 48 G N 2.810 111.661 108.800 0.085 0.000 3.284 48 G HA2 0.133 4.055 3.960 -0.063 0.000 0.251 48 G HA3 0.133 4.055 3.960 -0.063 0.000 0.251 48 G C 0.436 175.411 174.900 0.126 0.000 0.913 48 G CA 0.114 45.282 45.100 0.115 0.000 1.947 48 G HN 0.799 nan 8.290 nan 0.000 0.635 49 Q N -0.974 118.854 119.800 0.046 0.000 2.405 49 Q HA -0.192 4.111 4.340 -0.063 0.000 0.265 49 Q C 0.090 176.042 176.000 -0.081 0.000 1.096 49 Q CA 1.384 57.188 55.803 0.000 0.000 0.982 49 Q CB -0.593 28.159 28.738 0.023 0.000 1.426 49 Q HN 0.533 nan 8.270 nan 0.000 0.527 50 K N -1.085 119.174 120.400 -0.234 0.000 2.575 50 K HA 0.192 4.474 4.320 -0.063 0.000 0.279 50 K C 0.241 176.491 176.600 -0.584 0.000 0.969 50 K CA -0.004 56.007 56.287 -0.460 0.000 0.868 50 K CB 1.210 33.276 32.500 -0.724 0.000 1.457 50 K HN -0.009 nan 8.250 nan 0.000 0.426 51 D N 0.009 120.178 120.400 -0.385 0.000 2.394 51 D HA 0.031 4.633 4.640 -0.063 0.000 0.237 51 D C -0.427 175.699 176.300 -0.290 0.000 1.028 51 D CA 0.827 54.673 54.000 -0.256 0.000 0.937 51 D CB 0.421 41.148 40.800 -0.121 0.000 1.072 51 D HN 0.291 nan 8.370 nan 0.000 0.457 52 S N -0.446 115.141 115.700 -0.190 0.000 2.433 52 S HA 0.337 4.769 4.470 -0.063 0.000 0.310 52 S C -1.234 173.305 174.600 -0.101 0.000 1.097 52 S CA -0.560 57.600 58.200 -0.067 0.000 1.103 52 S CB 0.665 63.882 63.200 0.029 0.000 0.992 52 S HN 0.209 nan 8.310 nan 0.000 0.469 53 Y N 1.614 121.927 120.300 0.022 0.000 2.336 53 Y HA 0.519 5.031 4.550 -0.063 0.000 0.335 53 Y C 0.406 176.302 175.900 -0.005 0.000 1.046 53 Y CA -0.712 57.395 58.100 0.012 0.000 1.198 53 Y CB 0.593 39.059 38.460 0.010 0.000 1.182 53 Y HN 0.363 nan 8.280 nan 0.000 0.502 54 V N 3.729 123.702 119.914 0.098 0.000 2.715 54 V HA 0.736 4.818 4.120 -0.063 0.000 0.310 54 V C 0.725 176.782 176.094 -0.062 0.000 1.054 54 V CA 0.195 62.494 62.300 -0.002 0.000 0.928 54 V CB 1.155 32.927 31.823 -0.085 0.000 1.007 54 V HN 1.033 nan 8.190 nan 0.000 0.437 55 G N 5.650 114.435 108.800 -0.025 0.000 2.699 55 G HA2 -0.468 3.454 3.960 -0.063 0.000 0.351 55 G HA3 -0.468 3.454 3.960 -0.063 0.000 0.351 55 G C 0.692 175.609 174.900 0.028 0.000 1.191 55 G CA 1.579 46.718 45.100 0.065 0.000 0.953 55 G HN 1.195 nan 8.290 nan 0.000 0.557 56 D N 0.238 120.646 120.400 0.013 0.000 2.087 56 D HA -0.084 4.519 4.640 -0.063 0.000 0.192 56 D C 1.989 178.316 176.300 0.046 0.000 0.993 56 D CA 1.830 55.861 54.000 0.053 0.000 0.828 56 D CB -0.896 39.958 40.800 0.091 0.000 0.968 56 D HN 0.503 nan 8.370 nan 0.000 0.448 57 E N 1.009 121.241 120.200 0.053 0.000 2.086 57 E HA -0.244 4.068 4.350 -0.063 0.000 0.200 57 E C 2.066 178.716 176.600 0.084 0.000 1.012 57 E CA 1.553 58.000 56.400 0.079 0.000 0.812 57 E CB -0.386 29.372 29.700 0.096 0.000 0.743 57 E HN 0.341 nan 8.360 nan 0.000 0.453 58 A N 0.946 123.811 122.820 0.075 0.000 1.835 58 A HA -0.248 4.035 4.320 -0.063 0.000 0.215 58 A C 2.224 179.804 177.584 -0.007 0.000 1.199 58 A CA 2.028 54.093 52.037 0.046 0.000 0.615 58 A CB -0.896 18.129 19.000 0.042 0.000 0.838 58 A HN 0.382 nan 8.150 nan 0.000 0.444 59 Q N -0.309 119.494 119.800 0.005 0.000 2.234 59 Q HA -0.160 4.142 4.340 -0.063 0.000 0.206 59 Q C 2.141 178.145 176.000 0.006 0.000 0.980 59 Q CA 1.783 57.589 55.803 0.005 0.000 0.869 59 Q CB -0.119 28.629 28.738 0.016 0.000 0.912 59 Q HN 0.668 nan 8.270 nan 0.000 0.436 60 S N 0.324 116.031 115.700 0.012 0.000 2.387 60 S HA -0.015 4.418 4.470 -0.063 0.000 0.226 60 S C 0.735 175.329 174.600 -0.010 0.000 1.026 60 S CA 0.903 59.110 58.200 0.012 0.000 0.972 60 S CB 0.132 63.348 63.200 0.026 0.000 0.814 60 S HN 0.299 nan 8.310 nan 0.000 0.477 61 K N 1.194 121.572 120.400 -0.038 0.000 2.965 61 K HA 0.322 4.604 4.320 -0.063 0.000 0.216 61 K C 0.747 177.258 176.600 -0.149 0.000 1.164 61 K CA -0.276 55.962 56.287 -0.080 0.000 1.153 61 K CB 0.373 32.829 32.500 -0.073 0.000 1.045 61 K HN 0.142 nan 8.250 nan 0.000 0.460 62 R N 0.604 121.044 120.500 -0.100 0.000 2.190 62 R HA -0.246 4.056 4.340 -0.063 0.000 0.255 62 R C 2.288 178.519 176.300 -0.116 0.000 1.143 62 R CA 2.076 58.117 56.100 -0.098 0.000 0.965 62 R CB -0.777 29.498 30.300 -0.041 0.000 0.889 62 R HN 0.505 nan 8.270 nan 0.000 0.448 63 G N 1.194 109.933 108.800 -0.101 0.000 2.556 63 G HA2 -0.284 3.639 3.960 -0.063 0.000 0.220 63 G HA3 -0.284 3.639 3.960 -0.063 0.000 0.220 63 G C 1.385 176.232 174.900 -0.088 0.000 1.156 63 G CA 1.264 46.312 45.100 -0.087 0.000 0.766 63 G HN 0.290 nan 8.290 nan 0.000 0.583 64 I N 0.091 120.566 120.570 -0.159 0.000 2.830 64 I HA 0.039 4.171 4.170 -0.063 0.000 0.263 64 I C 0.141 176.209 176.117 -0.083 0.000 1.230 64 I CA -0.221 61.019 61.300 -0.101 0.000 1.480 64 I CB -0.077 37.836 38.000 -0.145 0.000 1.095 64 I HN -0.000 nan 8.210 nan 0.000 0.455 65 L N 0.165 121.290 121.223 -0.163 0.000 2.343 65 L HA 0.258 4.560 4.340 -0.063 0.000 0.275 65 L C 0.289 177.139 176.870 -0.034 0.000 1.056 65 L CA 0.109 54.867 54.840 -0.136 0.000 0.804 65 L CB 1.165 43.065 42.059 -0.265 0.000 1.203 65 L HN -0.078 nan 8.230 nan 0.000 0.440 66 T N 1.403 115.963 114.554 0.009 0.000 2.947 66 T HA 0.496 4.809 4.350 -0.063 0.000 0.337 66 T C 0.054 174.779 174.700 0.043 0.000 1.139 66 T CA -0.503 61.617 62.100 0.033 0.000 0.992 66 T CB -0.192 68.703 68.868 0.045 0.000 1.043 66 T HN 0.264 nan 8.240 nan 0.000 0.498 67 L N 3.146 124.392 121.223 0.039 0.000 2.536 67 L HA 0.242 4.544 4.340 -0.063 0.000 0.282 67 L C 0.849 177.762 176.870 0.072 0.000 1.174 67 L CA -0.685 54.181 54.840 0.044 0.000 0.989 67 L CB -0.196 41.886 42.059 0.038 0.000 1.311 67 L HN 0.421 nan 8.230 nan 0.000 0.455 68 K N 3.640 124.076 120.400 0.061 0.000 2.351 68 K HA -0.017 4.265 4.320 -0.063 0.000 0.287 68 K C -0.736 175.904 176.600 0.067 0.000 1.068 68 K CA 0.107 56.438 56.287 0.072 0.000 0.998 68 K CB -0.187 32.345 32.500 0.055 0.000 0.968 68 K HN 0.208 nan 8.250 nan 0.000 0.464 69 Y N 6.952 127.248 120.300 -0.007 0.000 2.346 69 Y HA 0.160 4.680 4.550 -0.049 0.000 0.330 69 Y C -1.733 174.142 175.900 -0.041 0.000 1.178 69 Y CA -1.424 56.663 58.100 -0.021 0.000 1.331 69 Y CB 1.133 39.583 38.460 -0.018 0.000 1.253 69 Y HN 0.652 nan 8.280 nan 0.000 0.529 70 P HA 0.115 nan 4.420 nan 0.000 0.200 70 P C 0.177 177.521 177.300 0.073 0.000 1.109 70 P CA 0.637 63.760 63.100 0.038 0.000 0.908 70 P CB 0.850 32.487 31.700 -0.104 0.000 0.746 71 I N 1.127 121.735 120.570 0.063 0.000 3.425 71 I HA 0.084 4.216 4.170 -0.063 0.000 0.298 71 I C 0.997 177.173 176.117 0.098 0.000 1.278 71 I CA -0.009 61.301 61.300 0.018 0.000 1.475 71 I CB -0.956 37.035 38.000 -0.015 0.000 1.283 71 I HN -0.057 nan 8.210 nan 0.000 0.540 75 I N 2.356 122.910 120.570 -0.026 0.000 2.588 75 I HA 0.260 4.393 4.170 -0.063 0.000 0.283 75 I C -0.194 175.857 176.117 -0.109 0.000 1.119 75 I CA -0.179 61.086 61.300 -0.057 0.000 1.419 75 I CB 1.068 39.055 38.000 -0.022 0.000 1.394 75 I HN 0.037 nan 8.210 nan 0.000 0.562 76 I N 4.891 125.327 120.570 -0.224 0.000 2.385 76 I HA 0.096 4.228 4.170 -0.063 0.000 0.294 76 I C 1.493 177.506 176.117 -0.172 0.000 0.988 76 I CA -0.017 61.105 61.300 -0.298 0.000 1.265 76 I CB 1.660 39.218 38.000 -0.735 0.000 1.388 76 I HN 0.643 nan 8.210 nan 0.000 0.480 77 T N 0.905 115.408 114.554 -0.086 0.000 2.867 77 T HA -0.048 4.265 4.350 -0.063 0.000 0.268 77 T C 0.638 175.338 174.700 0.000 0.000 1.057 77 T CA 0.695 62.780 62.100 -0.025 0.000 1.136 77 T CB -0.272 68.601 68.868 0.009 0.000 0.874 77 T HN 0.718 nan 8.240 nan 0.000 0.466 78 N N -1.367 117.328 118.700 -0.010 0.000 2.635 78 N HA -0.004 4.698 4.740 -0.063 0.000 0.260 78 N C -1.166 174.389 175.510 0.076 0.000 1.078 78 N CA -0.575 52.518 53.050 0.072 0.000 1.012 78 N CB 0.363 38.893 38.487 0.071 0.000 1.677 78 N HN 0.133 nan 8.380 nan 0.000 0.514 79 W N 1.956 123.265 121.300 0.015 0.000 2.584 79 W HA 0.119 4.745 4.660 -0.056 0.000 0.264 79 W C 1.284 177.781 176.519 -0.036 0.000 1.264 79 W CA 0.646 57.987 57.345 -0.007 0.000 1.306 79 W CB 0.125 29.598 29.460 0.021 0.000 1.110 79 W HN 0.673 nan 8.180 nan 0.000 0.606 80 D N 0.428 120.946 120.400 0.196 0.000 2.203 80 D HA -0.267 4.336 4.640 -0.063 0.000 0.199 80 D C 1.796 178.137 176.300 0.069 0.000 0.997 80 D CA 2.000 56.071 54.000 0.118 0.000 0.863 80 D CB -0.315 40.539 40.800 0.090 0.000 0.928 80 D HN 0.254 nan 8.370 nan 0.000 0.458 81 D N 0.081 120.502 120.400 0.035 0.000 2.149 81 D HA -0.166 4.436 4.640 -0.063 0.000 0.201 81 D C 1.819 178.079 176.300 -0.067 0.000 0.972 81 D CA 0.611 54.610 54.000 -0.001 0.000 0.835 81 D CB -0.418 40.375 40.800 -0.011 0.000 0.966 81 D HN 0.103 nan 8.370 nan 0.000 0.476 82 M N 0.852 120.361 119.600 -0.151 0.000 2.108 82 M HA -0.183 4.259 4.480 -0.063 0.000 0.257 82 M C 2.170 178.113 176.300 -0.594 0.000 1.071 82 M CA 1.356 56.389 55.300 -0.444 0.000 1.093 82 M CB -1.101 31.221 32.600 -0.464 0.000 1.345 82 M HN 0.289 nan 8.290 nan 0.000 0.403 83 E N 0.117 120.203 120.200 -0.189 0.000 2.077 83 E HA -0.213 4.100 4.350 -0.063 0.000 0.193 83 E C 2.049 178.734 176.600 0.142 0.000 0.989 83 E CA 1.307 57.757 56.400 0.084 0.000 0.800 83 E CB 0.104 29.937 29.700 0.222 0.000 0.746 83 E HN 0.461 nan 8.360 nan 0.000 0.452 84 K N 0.227 120.695 120.400 0.115 0.000 2.097 84 K HA -0.098 4.184 4.320 -0.063 0.000 0.205 84 K C 2.191 178.860 176.600 0.115 0.000 1.050 84 K CA 0.979 57.404 56.287 0.229 0.000 0.938 84 K CB -0.068 32.545 32.500 0.189 0.000 0.718 84 K HN 0.171 nan 8.250 nan 0.000 0.442 85 I N 0.001 120.575 120.570 0.006 0.000 2.091 85 I HA -0.336 3.797 4.170 -0.063 0.000 0.239 85 I C 1.952 178.253 176.117 0.306 0.000 1.061 85 I CA 1.412 62.768 61.300 0.093 0.000 1.317 85 I CB -0.298 37.648 38.000 -0.090 0.000 1.031 85 I HN 0.367 nan 8.210 nan 0.000 0.401 86 W N 0.568 122.058 121.300 0.317 0.000 2.425 86 W HA -0.182 4.439 4.660 -0.065 0.000 0.277 86 W C 2.671 179.368 176.519 0.298 0.000 1.231 86 W CA 1.293 58.841 57.345 0.338 0.000 1.248 86 W CB -1.639 28.009 29.460 0.313 0.000 1.117 86 W HN 0.489 nan 8.180 nan 0.000 0.568 87 H N -0.981 118.296 119.070 0.346 0.000 2.457 87 H HA -0.212 4.306 4.556 -0.063 0.000 0.297 87 H C 2.088 177.589 175.328 0.288 0.000 1.092 87 H CA 2.319 58.529 56.048 0.271 0.000 1.309 87 H CB -0.997 28.829 29.762 0.106 0.000 1.382 87 H HN 0.176 nan 8.280 nan 0.000 0.535 88 H N 0.589 119.509 119.070 -0.250 0.000 2.300 88 H HA -0.122 4.397 4.556 -0.062 0.000 0.302 88 H C 1.365 176.605 175.328 -0.146 0.000 1.049 88 H CA 2.340 58.139 56.048 -0.415 0.000 1.254 88 H CB -0.336 28.950 29.762 -0.794 0.000 1.396 88 H HN 0.473 nan 8.280 nan 0.000 0.518 89 T N 1.121 115.695 114.554 0.034 0.000 2.412 89 T HA -0.318 3.994 4.350 -0.063 0.000 0.228 89 T C 1.954 176.559 174.700 -0.158 0.000 1.426 89 T CA 2.718 64.834 62.100 0.025 0.000 1.096 89 T CB -1.206 67.816 68.868 0.256 0.000 0.834 89 T HN 0.269 nan 8.240 nan 0.000 0.439 90 F N 0.265 120.142 119.950 -0.121 0.000 2.074 90 F HA 0.055 4.544 4.527 -0.064 0.000 0.293 90 F C 2.435 178.079 175.800 -0.261 0.000 1.116 90 F CA 1.323 59.146 58.000 -0.295 0.000 1.212 90 F CB -0.560 38.084 39.000 -0.593 0.000 0.998 90 F HN 0.235 nan 8.300 nan 0.000 0.471 91 Y N -1.024 119.375 120.300 0.166 0.000 2.231 91 Y HA -0.020 4.492 4.550 -0.063 0.000 0.294 91 Y C 2.160 178.057 175.900 -0.005 0.000 1.120 91 Y CA 1.086 59.235 58.100 0.083 0.000 1.141 91 Y CB -1.086 37.421 38.460 0.078 0.000 1.022 91 Y HN -0.035 nan 8.280 nan 0.000 0.523 92 N N -0.176 118.581 118.700 0.094 0.000 2.135 92 N HA -0.125 4.577 4.740 -0.063 0.000 0.186 92 N C 1.398 176.809 175.510 -0.166 0.000 1.027 92 N CA 1.524 54.523 53.050 -0.085 0.000 0.849 92 N CB 0.046 38.372 38.487 -0.267 0.000 1.002 92 N HN 0.312 nan 8.380 nan 0.000 0.425 93 E N 0.574 120.621 120.200 -0.255 0.000 2.035 93 E HA 0.071 4.384 4.350 -0.063 0.000 0.191 93 E C 1.834 178.367 176.600 -0.111 0.000 0.966 93 E CA 0.516 56.794 56.400 -0.204 0.000 0.823 93 E CB -0.355 29.199 29.700 -0.243 0.000 0.791 93 E HN 0.150 nan 8.360 nan 0.000 0.459 94 L N 0.211 121.342 121.223 -0.154 0.000 2.265 94 L HA -0.030 4.272 4.340 -0.063 0.000 0.215 94 L C 0.643 177.547 176.870 0.057 0.000 1.117 94 L CA 0.653 55.428 54.840 -0.109 0.000 0.782 94 L CB -0.402 41.476 42.059 -0.301 0.000 0.914 94 L HN 0.184 nan 8.230 nan 0.000 0.441 95 R N -1.349 119.182 120.500 0.052 0.000 3.953 95 R HA -0.155 4.148 4.340 -0.063 0.000 0.340 95 R C -0.284 176.097 176.300 0.134 0.000 1.195 95 R CA 0.842 57.005 56.100 0.105 0.000 0.929 95 R CB -2.176 28.182 30.300 0.097 0.000 1.402 95 R HN 0.389 nan 8.270 nan 0.000 0.540 96 V N -3.202 116.787 119.914 0.126 0.000 2.732 96 V HA 0.906 4.988 4.120 -0.063 0.000 0.310 96 V C 0.540 176.708 176.094 0.122 0.000 1.053 96 V CA -0.685 61.728 62.300 0.189 0.000 0.957 96 V CB 2.017 33.940 31.823 0.167 0.000 1.018 96 V HN 0.150 nan 8.190 nan 0.000 0.452 97 A N 4.031 126.937 122.820 0.143 0.000 2.363 97 A HA 0.678 4.960 4.320 -0.063 0.000 0.270 97 A C -1.074 176.444 177.584 -0.110 0.000 1.121 97 A CA -1.458 50.553 52.037 -0.044 0.000 0.800 97 A CB 0.405 19.422 19.000 0.030 0.000 1.052 97 A HN 0.812 nan 8.150 nan 0.000 0.493 98 P HA -0.119 nan 4.420 nan 0.000 0.218 98 P C 0.090 177.197 177.300 -0.322 0.000 1.149 98 P CA 1.050 63.699 63.100 -0.751 0.000 0.817 98 P CB 0.042 30.984 31.700 -1.262 0.000 0.785 99 E N 0.309 120.375 120.200 -0.222 0.000 2.467 99 E HA 0.052 4.364 4.350 -0.063 0.000 0.321 99 E C 0.951 177.455 176.600 -0.161 0.000 1.388 99 E CA 0.285 56.585 56.400 -0.166 0.000 1.508 99 E CB -0.565 29.089 29.700 -0.076 0.000 1.250 99 E HN 0.440 nan 8.360 nan 0.000 0.500 100 E N -0.354 119.723 120.200 -0.205 0.000 1.691 100 E HA -0.023 4.290 4.350 -0.063 0.000 0.228 100 E C -0.156 176.198 176.600 -0.410 0.000 1.065 100 E CA -0.016 56.190 56.400 -0.323 0.000 1.388 100 E CB 0.300 29.759 29.700 -0.401 0.000 4.221 100 E HN 0.344 nan 8.360 nan 0.000 0.873 101 H N 0.647 119.684 119.070 -0.056 0.000 2.737 101 H HA 0.466 4.984 4.556 -0.063 0.000 0.358 101 H C -2.519 172.780 175.328 -0.047 0.000 1.187 101 H CA -1.971 54.070 56.048 -0.012 0.000 1.221 101 H CB 1.411 31.219 29.762 0.078 0.000 1.799 101 H HN 0.004 nan 8.280 nan 0.000 0.568 102 P HA 0.114 nan 4.420 nan 0.000 0.275 102 P C -0.558 176.824 177.300 0.136 0.000 1.228 102 P CA 0.038 63.157 63.100 0.033 0.000 0.786 102 P CB 0.648 32.336 31.700 -0.020 0.000 0.927 103 T N 2.894 117.536 114.554 0.146 0.000 2.807 103 T HA 0.537 4.849 4.350 -0.063 0.000 0.279 103 T C -0.741 174.059 174.700 0.167 0.000 0.993 103 T CA -0.310 61.890 62.100 0.167 0.000 0.970 103 T CB 0.556 69.529 68.868 0.175 0.000 0.950 103 T HN 0.132 nan 8.240 nan 0.000 0.441 104 L N 4.279 125.554 121.223 0.087 0.000 2.346 104 L HA 0.786 5.089 4.340 -0.063 0.000 0.276 104 L C -1.301 175.571 176.870 0.004 0.000 1.006 104 L CA -0.420 54.473 54.840 0.088 0.000 0.817 104 L CB 1.066 43.109 42.059 -0.027 0.000 1.272 104 L HN 0.675 nan 8.230 nan 0.000 0.421 105 L N 1.893 123.140 121.223 0.041 0.000 2.192 105 L HA 0.720 5.022 4.340 -0.063 0.000 0.250 105 L C -0.521 176.359 176.870 0.017 0.000 1.114 105 L CA -0.635 54.199 54.840 -0.009 0.000 1.065 105 L CB 2.445 44.495 42.059 -0.015 0.000 1.609 105 L HN 0.610 nan 8.230 nan 0.000 0.495 106 T N -0.725 113.838 114.554 0.015 0.000 2.900 106 T HA 0.297 4.609 4.350 -0.063 0.000 0.295 106 T C -1.296 173.415 174.700 0.018 0.000 1.044 106 T CA -0.511 61.606 62.100 0.028 0.000 0.995 106 T CB 1.577 70.460 68.868 0.025 0.000 1.072 106 T HN 0.441 nan 8.240 nan 0.000 0.473 107 E N 2.475 122.676 120.200 0.002 0.000 2.146 107 E HA 0.529 4.841 4.350 -0.063 0.000 0.282 107 E C -0.720 175.863 176.600 -0.029 0.000 0.989 107 E CA -0.553 55.830 56.400 -0.028 0.000 0.799 107 E CB 1.292 30.942 29.700 -0.082 0.000 1.088 107 E HN 0.771 nan 8.360 nan 0.000 0.397 108 A N 6.670 129.485 122.820 -0.008 0.000 2.527 108 A HA 0.397 4.679 4.320 -0.063 0.000 0.313 108 A C -2.282 175.282 177.584 -0.034 0.000 1.410 108 A CA -1.537 50.497 52.037 -0.005 0.000 1.060 108 A CB 0.001 19.028 19.000 0.046 0.000 1.137 108 A HN 0.352 nan 8.150 nan 0.000 0.542 109 P HA 0.185 nan 4.420 nan 0.000 0.262 109 P C 0.119 177.391 177.300 -0.045 0.000 1.199 109 P CA 0.422 63.390 63.100 -0.219 0.000 0.763 109 P CB 0.141 31.578 31.700 -0.438 0.000 0.790 110 L N 0.128 121.364 121.223 0.021 0.000 3.610 110 L HA -0.185 4.117 4.340 -0.063 0.000 0.425 110 L C 0.322 177.241 176.870 0.082 0.000 1.254 110 L CA -0.066 54.822 54.840 0.080 0.000 0.874 110 L CB -1.446 40.695 42.059 0.136 0.000 1.932 110 L HN 0.555 nan 8.230 nan 0.000 0.790 111 N N 1.702 120.438 118.700 0.059 0.000 2.458 111 N HA 0.305 5.007 4.740 -0.063 0.000 0.270 111 N C -2.127 173.433 175.510 0.082 0.000 1.102 111 N CA -1.123 51.969 53.050 0.069 0.000 0.967 111 N CB 1.170 39.696 38.487 0.065 0.000 1.078 111 N HN -0.036 nan 8.380 nan 0.000 0.471 112 P HA -0.084 nan 4.420 nan 0.000 0.269 112 P C 0.987 178.363 177.300 0.128 0.000 1.211 112 P CA -0.067 63.094 63.100 0.100 0.000 0.781 112 P CB 0.650 32.412 31.700 0.104 0.000 0.877 113 K N 2.541 123.006 120.400 0.109 0.000 2.052 113 K HA -0.285 3.997 4.320 -0.063 0.000 0.215 113 K C 1.507 178.273 176.600 0.277 0.000 1.053 113 K CA 2.675 59.053 56.287 0.150 0.000 0.934 113 K CB -1.073 31.453 32.500 0.043 0.000 0.717 113 K HN 0.442 nan 8.250 nan 0.000 0.450 114 A N 0.946 123.880 122.820 0.189 0.000 2.066 114 A HA -0.088 4.195 4.320 -0.063 0.000 0.218 114 A C 1.690 179.375 177.584 0.168 0.000 1.157 114 A CA 1.342 53.475 52.037 0.161 0.000 0.670 114 A CB -0.466 18.611 19.000 0.129 0.000 0.804 114 A HN 0.561 nan 8.150 nan 0.000 0.453 115 N N 0.069 118.909 118.700 0.232 0.000 2.223 115 N HA -0.116 4.586 4.740 -0.063 0.000 0.185 115 N C 1.649 177.309 175.510 0.250 0.000 1.016 115 N CA 1.268 54.529 53.050 0.351 0.000 0.863 115 N CB -0.300 38.398 38.487 0.352 0.000 0.983 115 N HN 0.457 nan 8.380 nan 0.000 0.429 116 R N 0.774 121.356 120.500 0.137 0.000 2.082 116 R HA -0.072 4.230 4.340 -0.063 0.000 0.234 116 R C 1.955 178.229 176.300 -0.043 0.000 1.136 116 R CA 1.211 57.322 56.100 0.018 0.000 0.935 116 R CB -0.341 29.916 30.300 -0.071 0.000 0.842 116 R HN 0.181 nan 8.270 nan 0.000 0.430 117 E N 0.302 120.448 120.200 -0.090 0.000 2.031 117 E HA -0.192 4.120 4.350 -0.063 0.000 0.193 117 E C 1.796 178.390 176.600 -0.010 0.000 0.994 117 E CA 1.283 57.633 56.400 -0.083 0.000 0.800 117 E CB -0.169 29.473 29.700 -0.096 0.000 0.752 117 E HN 0.032 nan 8.360 nan 0.000 0.447 118 K N 0.280 120.658 120.400 -0.037 0.000 2.160 118 K HA -0.115 4.168 4.320 -0.063 0.000 0.206 118 K C 2.009 178.481 176.600 -0.214 0.000 1.047 118 K CA 1.410 57.579 56.287 -0.196 0.000 0.930 118 K CB -0.217 32.065 32.500 -0.364 0.000 0.720 118 K HN 0.194 nan 8.250 nan 0.000 0.450 119 M N -0.652 118.961 119.600 0.022 0.000 2.098 119 M HA -0.141 4.302 4.480 -0.063 0.000 0.262 119 M C 1.566 177.931 176.300 0.110 0.000 1.072 119 M CA 1.962 57.372 55.300 0.183 0.000 1.133 119 M CB -0.206 32.573 32.600 0.298 0.000 1.344 119 M HN 0.135 nan 8.290 nan 0.000 0.414 120 T N 0.433 115.034 114.554 0.078 0.000 2.759 120 T HA -0.265 4.047 4.350 -0.063 0.000 0.269 120 T C 1.619 176.393 174.700 0.122 0.000 1.042 120 T CA 1.820 63.976 62.100 0.093 0.000 1.140 120 T CB -0.423 68.467 68.868 0.036 0.000 0.864 120 T HN 0.554 nan 8.240 nan 0.000 0.455 121 Q N 0.538 120.391 119.800 0.087 0.000 2.061 121 Q HA -0.104 4.198 4.340 -0.063 0.000 0.204 121 Q C 2.328 178.293 176.000 -0.059 0.000 0.984 121 Q CA 1.422 57.197 55.803 -0.047 0.000 0.846 121 Q CB -0.342 28.386 28.738 -0.017 0.000 0.902 121 Q HN 0.532 nan 8.270 nan 0.000 0.421 122 I N 0.230 120.814 120.570 0.024 0.000 2.264 122 I HA -0.325 3.807 4.170 -0.063 0.000 0.248 122 I C 1.934 178.150 176.117 0.164 0.000 1.111 122 I CA 0.956 62.325 61.300 0.116 0.000 1.382 122 I CB -0.105 38.114 38.000 0.366 0.000 1.060 122 I HN 0.336 nan 8.210 nan 0.000 0.418 123 M N -0.253 119.451 119.600 0.174 0.000 2.165 123 M HA -0.026 4.416 4.480 -0.063 0.000 0.246 123 M C 1.962 178.281 176.300 0.032 0.000 1.180 123 M CA 1.767 57.161 55.300 0.157 0.000 1.095 123 M CB -1.116 31.625 32.600 0.236 0.000 1.151 123 M HN -0.124 nan 8.290 nan 0.000 0.447 124 F N 0.789 120.606 119.950 -0.223 0.000 2.184 124 F HA -0.223 4.266 4.527 -0.063 0.000 0.301 124 F C 2.327 177.863 175.800 -0.440 0.000 1.076 124 F CA 1.655 59.441 58.000 -0.358 0.000 1.295 124 F CB -0.859 37.827 39.000 -0.523 0.000 1.026 124 F HN 0.371 nan 8.300 nan 0.000 0.494 125 E N -1.542 118.465 120.200 -0.321 0.000 2.216 125 E HA -0.029 4.284 4.350 -0.063 0.000 0.192 125 E C 1.931 178.376 176.600 -0.259 0.000 0.973 125 E CA 1.244 57.467 56.400 -0.294 0.000 0.851 125 E CB -0.003 29.529 29.700 -0.280 0.000 0.804 125 E HN 0.327 nan 8.360 nan 0.000 0.477 126 T N 0.287 114.654 114.554 -0.312 0.000 2.980 126 T HA 0.083 4.396 4.350 -0.063 0.000 0.239 126 T C 0.219 174.538 174.700 -0.635 0.000 1.011 126 T CA 0.469 62.250 62.100 -0.532 0.000 1.171 126 T CB 0.030 68.472 68.868 -0.710 0.000 0.873 126 T HN -0.070 nan 8.240 nan 0.000 0.431 127 F N 2.618 122.528 119.950 -0.067 0.000 2.363 127 F HA 0.423 4.912 4.527 -0.064 0.000 0.366 127 F C 0.391 176.065 175.800 -0.209 0.000 1.083 127 F CA -2.172 55.771 58.000 -0.094 0.000 1.176 127 F CB -0.461 38.511 39.000 -0.046 0.000 1.432 127 F HN 0.020 nan 8.300 nan 0.000 0.482 128 N N 1.965 120.591 118.700 -0.124 0.000 2.300 128 N HA -0.060 4.642 4.740 -0.063 0.000 0.289 128 N C -0.517 174.738 175.510 -0.426 0.000 1.226 128 N CA 0.021 52.901 53.050 -0.283 0.000 1.153 128 N CB 0.042 38.413 38.487 -0.193 0.000 1.465 128 N HN 0.246 nan 8.380 nan 0.000 0.490 129 V N 4.229 123.746 119.914 -0.662 0.000 2.583 129 V HA 0.126 4.208 4.120 -0.063 0.000 0.287 129 V C -1.128 174.383 176.094 -0.971 0.000 1.051 129 V CA -1.274 60.619 62.300 -0.679 0.000 1.010 129 V CB 1.621 33.158 31.823 -0.476 0.000 0.988 129 V HN 0.518 nan 8.190 nan 0.000 0.478 130 P HA 0.073 nan 4.420 nan 0.000 0.219 130 P C -0.080 177.077 177.300 -0.238 0.000 1.150 130 P CA 1.100 63.979 63.100 -0.369 0.000 0.814 130 P CB 0.326 31.879 31.700 -0.244 0.000 0.787 131 A N -0.756 121.984 122.820 -0.133 0.000 2.577 131 A HA 0.725 5.007 4.320 -0.063 0.000 0.297 131 A C -1.201 176.463 177.584 0.133 0.000 1.060 131 A CA -0.537 51.455 52.037 -0.076 0.000 0.697 131 A CB 0.776 19.269 19.000 -0.845 0.000 1.281 131 A HN -0.007 nan 8.150 nan 0.000 0.402 132 M N 0.757 120.509 119.600 0.254 0.000 2.578 132 M HA 0.857 5.299 4.480 -0.063 0.000 0.276 132 M C -2.139 174.380 176.300 0.366 0.000 1.245 132 M CA -0.599 54.880 55.300 0.300 0.000 0.871 132 M CB 2.067 34.855 32.600 0.314 0.000 1.722 132 M HN 0.921 nan 8.290 nan 0.000 0.473 133 Y N 0.512 120.955 120.300 0.238 0.000 2.552 133 Y HA 0.685 5.198 4.550 -0.062 0.000 0.337 133 Y C -1.811 174.186 175.900 0.163 0.000 1.094 133 Y CA -0.720 57.521 58.100 0.235 0.000 1.028 133 Y CB 2.260 40.994 38.460 0.456 0.000 1.321 133 Y HN 0.746 nan 8.280 nan 0.000 0.456 134 V N 4.150 124.073 119.914 0.016 0.000 2.444 134 V HA 0.951 5.034 4.120 -0.063 0.000 0.294 134 V C -1.256 174.890 176.094 0.086 0.000 1.022 134 V CA -0.116 62.201 62.300 0.029 0.000 0.850 134 V CB 0.795 32.578 31.823 -0.067 0.000 0.992 134 V HN 1.004 nan 8.190 nan 0.000 0.426 135 A N 6.460 129.401 122.820 0.202 0.000 2.305 135 A HA 0.823 5.105 4.320 -0.063 0.000 0.322 135 A C -0.440 177.223 177.584 0.131 0.000 1.187 135 A CA -0.672 51.525 52.037 0.266 0.000 0.825 135 A CB 0.826 20.004 19.000 0.296 0.000 1.164 135 A HN 0.923 nan 8.150 nan 0.000 0.498 136 I N 3.022 123.670 120.570 0.129 0.000 2.278 136 I HA 0.072 4.205 4.170 -0.063 0.000 0.300 136 I C 1.384 177.526 176.117 0.041 0.000 1.174 136 I CA 0.444 61.776 61.300 0.054 0.000 1.347 136 I CB -0.536 37.504 38.000 0.067 0.000 1.473 136 I HN 0.971 nan 8.210 nan 0.000 0.595 137 Q N 5.314 125.123 119.800 0.016 0.000 2.643 137 Q HA -0.429 3.873 4.340 -0.063 0.000 0.343 137 Q C 2.110 178.111 176.000 0.001 0.000 0.795 137 Q CA 3.523 59.330 55.803 0.006 0.000 1.005 137 Q CB -0.734 27.982 28.738 -0.038 0.000 1.081 137 Q HN 0.739 nan 8.270 nan 0.000 0.785 138 A N -1.123 121.676 122.820 -0.035 0.000 1.997 138 A HA -0.217 4.065 4.320 -0.063 0.000 0.221 138 A C 2.186 179.722 177.584 -0.079 0.000 1.172 138 A CA 2.286 54.296 52.037 -0.045 0.000 0.645 138 A CB -0.752 18.215 19.000 -0.055 0.000 0.813 138 A HN 0.382 nan 8.150 nan 0.000 0.454 139 V N -0.554 119.299 119.914 -0.102 0.000 2.453 139 V HA -0.200 3.882 4.120 -0.063 0.000 0.247 139 V C 2.422 178.426 176.094 -0.150 0.000 1.048 139 V CA 1.605 63.777 62.300 -0.214 0.000 1.049 139 V CB -0.801 30.856 31.823 -0.276 0.000 0.672 139 V HN 0.467 nan 8.190 nan 0.000 0.457 140 L N 0.599 121.839 121.223 0.028 0.000 2.013 140 L HA -0.197 4.106 4.340 -0.063 0.000 0.212 140 L C 2.673 179.607 176.870 0.105 0.000 1.073 140 L CA 2.230 57.157 54.840 0.144 0.000 0.753 140 L CB -1.355 40.778 42.059 0.123 0.000 0.890 140 L HN 0.323 nan 8.230 nan 0.000 0.432 141 S N -0.247 115.472 115.700 0.031 0.000 2.378 141 S HA -0.303 4.129 4.470 -0.063 0.000 0.229 141 S C 1.934 176.518 174.600 -0.026 0.000 1.052 141 S CA 1.774 59.985 58.200 0.018 0.000 1.084 141 S CB -0.901 62.297 63.200 -0.003 0.000 0.950 141 S HN 0.346 nan 8.310 nan 0.000 0.440 142 L N 0.802 121.934 121.223 -0.152 0.000 1.991 142 L HA -0.230 4.073 4.340 -0.063 0.000 0.221 142 L C 2.189 178.951 176.870 -0.179 0.000 1.079 142 L CA 1.963 56.651 54.840 -0.253 0.000 0.778 142 L CB -0.855 40.903 42.059 -0.501 0.000 0.893 142 L HN 0.313 nan 8.230 nan 0.000 0.437 143 Y N -0.587 119.716 120.300 0.005 0.000 2.224 143 Y HA -0.111 4.402 4.550 -0.062 0.000 0.289 143 Y C 2.496 178.409 175.900 0.021 0.000 1.146 143 Y CA 1.062 59.172 58.100 0.016 0.000 1.182 143 Y CB -1.269 37.208 38.460 0.028 0.000 0.983 143 Y HN 0.312 nan 8.280 nan 0.000 0.524 144 A N -0.826 122.102 122.820 0.180 0.000 2.015 144 A HA -0.108 4.174 4.320 -0.063 0.000 0.219 144 A C 2.195 179.828 177.584 0.081 0.000 1.163 144 A CA 1.637 53.748 52.037 0.123 0.000 0.646 144 A CB -0.737 18.333 19.000 0.117 0.000 0.806 144 A HN 0.346 nan 8.150 nan 0.000 0.448 145 S N -1.002 114.731 115.700 0.056 0.000 2.603 145 S HA 0.338 4.770 4.470 -0.063 0.000 0.220 145 S C 1.232 175.852 174.600 0.033 0.000 0.967 145 S CA 0.615 58.835 58.200 0.033 0.000 0.920 145 S CB -0.195 63.011 63.200 0.009 0.000 0.773 145 S HN 1.620 nan 8.310 nan 0.000 0.529 146 G N 2.779 111.612 108.800 0.056 0.000 2.298 146 G HA2 -0.220 3.702 3.960 -0.063 0.000 0.287 146 G HA3 -0.220 3.702 3.960 -0.063 0.000 0.287 146 G C -0.328 174.593 174.900 0.035 0.000 1.075 146 G CA -0.410 44.726 45.100 0.061 0.000 0.960 146 G HN 0.313 nan 8.290 nan 0.000 0.502 147 R N -0.786 119.720 120.500 0.010 0.000 2.750 147 R HA 0.798 5.100 4.340 -0.063 0.000 0.281 147 R C 0.978 177.235 176.300 -0.072 0.000 0.972 147 R CA -0.302 55.776 56.100 -0.037 0.000 0.912 147 R CB 1.029 31.287 30.300 -0.070 0.000 1.187 147 R HN 0.444 nan 8.270 nan 0.000 0.464 148 T N -3.336 111.178 114.554 -0.066 0.000 3.058 148 T HA 0.156 4.468 4.350 -0.063 0.000 0.247 148 T C 0.523 175.149 174.700 -0.122 0.000 0.987 148 T CA 0.268 62.330 62.100 -0.062 0.000 1.062 148 T CB 0.331 69.197 68.868 -0.002 0.000 1.048 148 T HN 0.384 nan 8.240 nan 0.000 0.468 149 T N 1.138 115.611 114.554 -0.136 0.000 2.885 149 T HA 0.742 5.054 4.350 -0.063 0.000 0.285 149 T C -0.111 174.541 174.700 -0.079 0.000 1.019 149 T CA -0.164 61.863 62.100 -0.122 0.000 1.010 149 T CB 1.581 70.316 68.868 -0.222 0.000 1.022 149 T HN 0.794 nan 8.240 nan 0.000 0.466 150 G N 0.942 109.710 108.800 -0.053 0.000 2.328 150 G HA2 0.436 4.358 3.960 -0.063 0.000 0.295 150 G HA3 0.436 4.358 3.960 -0.063 0.000 0.295 150 G C -2.109 172.762 174.900 -0.048 0.000 1.413 150 G CA -0.848 44.225 45.100 -0.045 0.000 0.817 150 G HN 0.794 nan 8.290 nan 0.000 0.546 151 I N 0.898 121.445 120.570 -0.038 0.000 2.330 151 I HA 0.679 4.811 4.170 -0.063 0.000 0.289 151 I C -0.318 175.785 176.117 -0.024 0.000 1.001 151 I CA -0.780 60.499 61.300 -0.035 0.000 1.193 151 I CB 1.321 39.306 38.000 -0.025 0.000 1.345 151 I HN 0.358 nan 8.210 nan 0.000 0.461 152 V N 7.939 127.830 119.914 -0.037 0.000 2.539 152 V HA 0.425 4.507 4.120 -0.063 0.000 0.292 152 V C -0.107 175.978 176.094 -0.016 0.000 1.045 152 V CA -0.697 61.584 62.300 -0.033 0.000 0.945 152 V CB 1.571 33.359 31.823 -0.058 0.000 0.993 152 V HN 0.662 nan 8.190 nan 0.000 0.464 153 L N 4.138 125.357 121.223 -0.007 0.000 2.406 153 L HA 0.565 4.867 4.340 -0.063 0.000 0.270 153 L C -1.145 175.729 176.870 0.007 0.000 0.982 153 L CA -0.149 54.689 54.840 -0.003 0.000 0.843 153 L CB 1.395 43.443 42.059 -0.018 0.000 1.225 153 L HN 0.715 nan 8.230 nan 0.000 0.412 154 D N 3.120 123.537 120.400 0.028 0.000 2.629 154 D HA 0.519 5.121 4.640 -0.063 0.000 0.250 154 D C -1.548 174.792 176.300 0.067 0.000 1.126 154 D CA -0.051 53.971 54.000 0.036 0.000 0.852 154 D CB 2.184 42.999 40.800 0.026 0.000 1.335 154 D HN 0.401 nan 8.370 nan 0.000 0.518 155 S N 1.324 117.053 115.700 0.049 0.000 2.566 155 S HA 0.569 5.001 4.470 -0.063 0.000 0.273 155 S C 0.332 174.960 174.600 0.047 0.000 1.157 155 S CA -0.661 57.572 58.200 0.055 0.000 0.938 155 S CB 1.962 65.169 63.200 0.013 0.000 1.087 155 S HN 0.582 nan 8.310 nan 0.000 0.474 156 G N 1.119 109.953 108.800 0.057 0.000 2.534 156 G HA2 0.166 4.089 3.960 -0.063 0.000 0.220 156 G HA3 0.166 4.089 3.960 -0.063 0.000 0.220 156 G C 0.488 175.419 174.900 0.051 0.000 1.699 156 G CA 0.496 45.626 45.100 0.050 0.000 0.769 156 G HN 0.626 nan 8.290 nan 0.000 0.632 157 D N -0.460 119.976 120.400 0.059 0.000 3.154 157 D HA 0.090 4.692 4.640 -0.063 0.000 0.278 157 D C 2.472 178.800 176.300 0.046 0.000 1.460 157 D CA 0.820 54.858 54.000 0.062 0.000 1.114 157 D CB -0.165 40.682 40.800 0.079 0.000 1.151 157 D HN 0.212 nan 8.370 nan 0.000 0.376 158 G N 0.802 109.632 108.800 0.051 0.000 2.453 158 G HA2 0.003 3.925 3.960 -0.063 0.000 0.215 158 G HA3 0.003 3.925 3.960 -0.063 0.000 0.215 158 G C 0.697 175.598 174.900 0.002 0.000 1.201 158 G CA 1.612 46.730 45.100 0.031 0.000 0.784 158 G HN 0.327 nan 8.290 nan 0.000 0.545 159 V N -1.661 118.263 119.914 0.016 0.000 2.733 159 V HA 0.507 4.589 4.120 -0.063 0.000 0.306 159 V C -0.391 175.605 176.094 -0.163 0.000 1.084 159 V CA -1.078 61.169 62.300 -0.087 0.000 0.905 159 V CB 1.206 32.961 31.823 -0.112 0.000 1.010 159 V HN 0.036 nan 8.190 nan 0.000 0.424 160 T N 3.627 118.027 114.554 -0.256 0.000 2.930 160 T HA 0.467 4.779 4.350 -0.063 0.000 0.306 160 T C -0.549 173.884 174.700 -0.446 0.000 1.045 160 T CA 0.640 62.597 62.100 -0.239 0.000 1.134 160 T CB -0.101 68.641 68.868 -0.209 0.000 0.961 160 T HN 0.904 nan 8.240 nan 0.000 0.545 161 H N 1.418 120.458 119.070 -0.050 0.000 3.026 161 H HA 0.384 4.911 4.556 -0.047 0.000 0.352 161 H C -0.912 174.387 175.328 -0.048 0.000 1.090 161 H CA -0.876 55.148 56.048 -0.039 0.000 1.268 161 H CB 1.072 30.823 29.762 -0.019 0.000 1.816 161 H HN 0.461 nan 8.280 nan 0.000 0.518 162 N N 1.845 120.580 118.700 0.058 0.000 2.518 162 N HA 0.378 5.080 4.740 -0.063 0.000 0.254 162 N C -1.336 174.186 175.510 0.020 0.000 0.979 162 N CA -0.524 52.529 53.050 0.006 0.000 0.930 162 N CB 2.077 40.541 38.487 -0.038 0.000 1.152 162 N HN 0.179 nan 8.380 nan 0.000 0.505 163 V N 4.077 123.995 119.914 0.007 0.000 2.334 163 V HA 0.471 4.553 4.120 -0.063 0.000 0.281 163 V C -2.076 173.999 176.094 -0.031 0.000 1.016 163 V CA -1.678 60.617 62.300 -0.009 0.000 0.832 163 V CB 1.595 33.404 31.823 -0.023 0.000 0.999 163 V HN 0.546 nan 8.190 nan 0.000 0.439 164 P HA 0.416 nan 4.420 nan 0.000 0.287 164 P C -0.753 176.523 177.300 -0.041 0.000 1.294 164 P CA -0.198 62.873 63.100 -0.048 0.000 0.776 164 P CB 1.989 33.650 31.700 -0.064 0.000 0.889 165 I N 4.734 125.279 120.570 -0.042 0.000 2.785 165 I HA 0.579 4.711 4.170 -0.063 0.000 0.302 165 I C -1.147 175.007 176.117 0.062 0.000 1.069 165 I CA -1.125 60.151 61.300 -0.040 0.000 1.045 165 I CB 2.093 39.995 38.000 -0.164 0.000 1.236 165 I HN 0.281 nan 8.210 nan 0.000 0.429 166 Y N 3.065 123.329 120.300 -0.059 0.000 2.965 166 Y HA 0.402 4.914 4.550 -0.064 0.000 0.310 166 Y C 0.775 176.691 175.900 0.027 0.000 1.480 166 Y CA -0.404 57.682 58.100 -0.024 0.000 1.094 166 Y CB 1.168 39.621 38.460 -0.011 0.000 1.377 166 Y HN 0.591 nan 8.280 nan 0.000 0.514 167 E N 0.634 120.795 120.200 -0.065 0.000 2.501 167 E HA 0.047 4.359 4.350 -0.063 0.000 0.203 167 E C -0.056 176.691 176.600 0.245 0.000 1.072 167 E CA 1.053 57.474 56.400 0.036 0.000 0.885 167 E CB -0.347 29.290 29.700 -0.107 0.000 0.813 167 E HN 0.586 nan 8.360 nan 0.000 0.556 168 G N -0.249 108.767 108.800 0.360 0.000 2.690 168 G HA2 0.395 4.317 3.960 -0.063 0.000 0.293 168 G HA3 0.395 4.317 3.960 -0.063 0.000 0.293 168 G C -1.378 173.788 174.900 0.444 0.000 1.399 168 G CA -0.779 44.538 45.100 0.361 0.000 0.890 168 G HN -0.141 nan 8.290 nan 0.000 0.485 169 Y N 0.662 121.017 120.300 0.092 0.000 2.301 169 Y HA 0.606 5.118 4.550 -0.063 0.000 0.328 169 Y C 1.223 177.145 175.900 0.038 0.000 1.242 169 Y CA -0.641 57.504 58.100 0.075 0.000 1.323 169 Y CB 1.064 39.578 38.460 0.090 0.000 1.266 169 Y HN 0.754 nan 8.280 nan 0.000 0.527 170 A N 2.284 125.209 122.820 0.175 0.000 2.387 170 A HA 0.530 4.813 4.320 -0.063 0.000 0.251 170 A C -0.748 176.887 177.584 0.086 0.000 1.113 170 A CA -0.067 52.018 52.037 0.081 0.000 0.794 170 A CB -0.263 18.761 19.000 0.040 0.000 1.069 170 A HN 0.678 nan 8.150 nan 0.000 0.506 171 L N -3.783 117.469 121.223 0.048 0.000 2.466 171 L HA 0.636 4.938 4.340 -0.063 0.000 0.258 171 L C -2.996 173.917 176.870 0.072 0.000 0.973 171 L CA -2.073 52.797 54.840 0.050 0.000 0.826 171 L CB 1.161 43.242 42.059 0.036 0.000 1.372 171 L HN 0.189 nan 8.230 nan 0.000 0.409 172 P HA 0.235 nan 4.420 nan 0.000 0.264 172 P C -0.425 176.962 177.300 0.145 0.000 1.236 172 P CA 0.833 63.993 63.100 0.100 0.000 0.811 172 P CB 0.171 31.925 31.700 0.090 0.000 0.840 173 H N 2.566 121.644 119.070 0.013 0.000 1.799 173 H HA 0.050 4.568 4.556 -0.065 0.000 0.115 173 H C 0.475 175.806 175.328 0.004 0.000 0.912 173 H CA 1.019 57.069 56.048 0.003 0.000 0.415 173 H CB -0.594 29.165 29.762 -0.006 0.000 0.316 173 H HN 0.199 nan 8.280 nan 0.000 0.210 174 A N 1.793 124.633 122.820 0.034 0.000 1.964 174 A HA 0.416 4.698 4.320 -0.063 0.000 0.198 174 A C 1.056 178.639 177.584 -0.002 0.000 1.599 174 A CA 0.360 52.368 52.037 -0.048 0.000 0.968 174 A CB -0.159 18.750 19.000 -0.151 0.000 1.029 174 A HN 0.370 nan 8.150 nan 0.000 0.508 175 I N -1.099 119.483 120.570 0.019 0.000 2.948 175 I HA 0.328 4.460 4.170 -0.063 0.000 0.290 175 I C -0.167 175.980 176.117 0.050 0.000 1.226 175 I CA 0.011 61.333 61.300 0.037 0.000 1.413 175 I CB 0.165 38.202 38.000 0.061 0.000 1.352 175 I HN 0.120 nan 8.210 nan 0.000 0.597 176 M N 4.331 123.962 119.600 0.050 0.000 2.755 176 M HA 0.582 5.024 4.480 -0.063 0.000 0.298 176 M C -0.535 175.784 176.300 0.032 0.000 1.251 176 M CA -0.558 54.757 55.300 0.025 0.000 0.817 176 M CB 2.043 34.630 32.600 -0.021 0.000 1.760 176 M HN 0.735 nan 8.290 nan 0.000 0.473 177 R N 0.872 121.342 120.500 -0.050 0.000 2.584 177 R HA 0.798 5.100 4.340 -0.063 0.000 0.276 177 R C -2.358 173.825 176.300 -0.196 0.000 1.046 177 R CA -0.607 55.375 56.100 -0.196 0.000 0.906 177 R CB 2.456 32.708 30.300 -0.080 0.000 1.215 177 R HN 0.597 nan 8.270 nan 0.000 0.449 178 L N 2.055 123.115 121.223 -0.272 0.000 2.465 178 L HA 0.456 4.758 4.340 -0.063 0.000 0.257 178 L C -1.808 174.946 176.870 -0.194 0.000 0.988 178 L CA -0.277 54.445 54.840 -0.195 0.000 0.827 178 L CB 2.624 44.572 42.059 -0.186 0.000 1.397 178 L HN 0.664 nan 8.230 nan 0.000 0.410 179 D N 4.500 124.813 120.400 -0.144 0.000 2.477 179 D HA 0.575 5.177 4.640 -0.063 0.000 0.239 179 D C -0.115 176.112 176.300 -0.122 0.000 1.102 179 D CA 0.283 54.210 54.000 -0.121 0.000 0.901 179 D CB 1.122 41.868 40.800 -0.091 0.000 1.026 179 D HN 0.399 nan 8.370 nan 0.000 0.515 180 L N 1.601 122.745 121.223 -0.131 0.000 3.722 180 L HA 0.376 4.678 4.340 -0.063 0.000 0.383 180 L C -0.450 176.341 176.870 -0.132 0.000 1.308 180 L CA 0.082 54.834 54.840 -0.147 0.000 1.117 180 L CB 0.098 42.048 42.059 -0.181 0.000 1.361 180 L HN 0.397 nan 8.230 nan 0.000 0.591 181 A N -0.810 121.954 122.820 -0.093 0.000 2.517 181 A HA 0.728 5.011 4.320 -0.063 0.000 0.280 181 A C 1.591 179.171 177.584 -0.007 0.000 1.353 181 A CA 0.192 52.195 52.037 -0.057 0.000 0.907 181 A CB -0.462 18.513 19.000 -0.041 0.000 1.495 181 A HN 0.325 nan 8.150 nan 0.000 0.506 182 G N -0.023 108.805 108.800 0.046 0.000 2.679 182 G HA2 -0.387 3.535 3.960 -0.063 0.000 0.222 182 G HA3 -0.387 3.535 3.960 -0.063 0.000 0.222 182 G C 1.449 176.405 174.900 0.093 0.000 1.164 182 G CA 1.890 47.057 45.100 0.112 0.000 0.769 182 G HN 0.953 nan 8.290 nan 0.000 0.610 183 R N -0.075 120.457 120.500 0.054 0.000 2.148 183 R HA 0.133 4.435 4.340 -0.063 0.000 0.223 183 R C 1.805 178.110 176.300 0.009 0.000 1.088 183 R CA 1.591 57.713 56.100 0.037 0.000 0.985 183 R CB -0.398 29.911 30.300 0.015 0.000 0.880 183 R HN 0.252 nan 8.270 nan 0.000 0.451 184 D N 1.239 121.635 120.400 -0.006 0.000 2.149 184 D HA -0.041 4.561 4.640 -0.063 0.000 0.201 184 D C 2.010 178.324 176.300 0.023 0.000 0.972 184 D CA 0.980 54.971 54.000 -0.014 0.000 0.835 184 D CB 0.053 40.820 40.800 -0.054 0.000 0.966 184 D HN 0.235 nan 8.370 nan 0.000 0.476 185 L N 0.957 122.191 121.223 0.018 0.000 2.012 185 L HA -0.181 4.121 4.340 -0.063 0.000 0.210 185 L C 2.604 179.520 176.870 0.078 0.000 1.073 185 L CA 1.148 56.011 54.840 0.040 0.000 0.748 185 L CB -1.043 41.018 42.059 0.002 0.000 0.891 185 L HN 0.021 nan 8.230 nan 0.000 0.431 186 T N -0.384 114.212 114.554 0.070 0.000 2.544 186 T HA -0.251 4.061 4.350 -0.063 0.000 0.264 186 T C 1.507 176.220 174.700 0.022 0.000 1.096 186 T CA 2.069 64.198 62.100 0.048 0.000 1.181 186 T CB -0.324 68.577 68.868 0.055 0.000 0.864 186 T HN 0.312 nan 8.240 nan 0.000 0.415 187 D N -0.439 119.976 120.400 0.025 0.000 2.144 187 D HA -0.046 4.557 4.640 -0.063 0.000 0.200 187 D C 1.701 178.016 176.300 0.024 0.000 0.978 187 D CA 0.586 54.592 54.000 0.010 0.000 0.833 187 D CB -0.479 40.316 40.800 -0.008 0.000 0.961 187 D HN 0.387 nan 8.370 nan 0.000 0.470 188 Y N 1.351 121.614 120.300 -0.061 0.000 2.139 188 Y HA -0.275 4.242 4.550 -0.056 0.000 0.282 188 Y C 2.113 177.969 175.900 -0.074 0.000 1.179 188 Y CA 1.006 59.067 58.100 -0.064 0.000 1.161 188 Y CB -0.739 37.680 38.460 -0.068 0.000 0.970 188 Y HN -0.046 nan 8.280 nan 0.000 0.511 189 L N 0.775 121.902 121.223 -0.160 0.000 2.030 189 L HA -0.371 3.931 4.340 -0.063 0.000 0.222 189 L C 2.655 179.345 176.870 -0.300 0.000 1.082 189 L CA 3.044 57.735 54.840 -0.248 0.000 0.785 189 L CB -0.962 40.988 42.059 -0.181 0.000 0.895 189 L HN 0.561 nan 8.230 nan 0.000 0.439 190 M N -2.077 117.396 119.600 -0.211 0.000 2.213 190 M HA -0.207 4.235 4.480 -0.063 0.000 0.263 190 M C 2.248 178.448 176.300 -0.166 0.000 1.062 190 M CA 2.178 57.388 55.300 -0.150 0.000 1.105 190 M CB -0.877 31.687 32.600 -0.059 0.000 1.385 190 M HN 0.244 nan 8.290 nan 0.000 0.417 191 K N 0.899 121.150 120.400 -0.247 0.000 2.032 191 K HA -0.171 4.112 4.320 -0.063 0.000 0.209 191 K C 1.972 178.411 176.600 -0.269 0.000 1.048 191 K CA 1.544 57.687 56.287 -0.241 0.000 0.927 191 K CB -0.111 32.213 32.500 -0.293 0.000 0.712 191 K HN 0.362 nan 8.250 nan 0.000 0.441 192 I N 1.364 121.678 120.570 -0.426 0.000 2.406 192 I HA -0.165 3.967 4.170 -0.063 0.000 0.249 192 I C 1.990 178.000 176.117 -0.179 0.000 1.122 192 I CA 0.693 61.798 61.300 -0.324 0.000 1.431 192 I CB -0.672 37.036 38.000 -0.486 0.000 1.087 192 I HN 0.195 nan 8.210 nan 0.000 0.424 193 L N 0.859 121.992 121.223 -0.151 0.000 2.270 193 L HA -0.252 4.050 4.340 -0.063 0.000 0.217 193 L C 2.493 179.394 176.870 0.050 0.000 1.107 193 L CA 1.895 56.715 54.840 -0.033 0.000 0.772 193 L CB -1.347 40.682 42.059 -0.050 0.000 0.902 193 L HN 0.300 nan 8.230 nan 0.000 0.439 194 T N -0.912 113.639 114.554 -0.007 0.000 2.699 194 T HA -0.258 4.054 4.350 -0.063 0.000 0.268 194 T C 1.549 176.240 174.700 -0.016 0.000 1.036 194 T CA 1.407 63.505 62.100 -0.003 0.000 1.147 194 T CB -0.472 68.380 68.868 -0.026 0.000 0.862 194 T HN 0.591 nan 8.240 nan 0.000 0.446 195 E N 1.219 121.401 120.200 -0.030 0.000 2.265 195 E HA -0.109 4.203 4.350 -0.063 0.000 0.196 195 E C 2.245 178.830 176.600 -0.025 0.000 0.996 195 E CA 0.763 57.142 56.400 -0.034 0.000 0.832 195 E CB -0.220 29.451 29.700 -0.049 0.000 0.756 195 E HN 0.252 nan 8.360 nan 0.000 0.491 196 R N 0.695 121.197 120.500 0.002 0.000 2.075 196 R HA 0.121 4.424 4.340 -0.063 0.000 0.220 196 R C 0.368 176.598 176.300 -0.118 0.000 1.118 196 R CA 1.285 57.376 56.100 -0.014 0.000 0.986 196 R CB 0.084 30.450 30.300 0.109 0.000 0.884 196 R HN 0.362 nan 8.270 nan 0.000 0.439 197 G N 0.255 108.984 108.800 -0.117 0.000 2.720 197 G HA2 -0.079 3.843 3.960 -0.063 0.000 0.207 197 G HA3 -0.079 3.843 3.960 -0.063 0.000 0.207 197 G C -1.290 173.398 174.900 -0.353 0.000 1.068 197 G CA -0.607 44.380 45.100 -0.190 0.000 1.077 197 G HN 0.202 nan 8.290 nan 0.000 0.597 198 Y N -0.829 119.486 120.300 0.025 0.000 2.558 198 Y HA 0.685 5.197 4.550 -0.063 0.000 0.333 198 Y C 0.131 176.069 175.900 0.064 0.000 1.125 198 Y CA -0.911 57.234 58.100 0.076 0.000 1.039 198 Y CB 2.425 40.919 38.460 0.056 0.000 1.331 198 Y HN 0.527 nan 8.280 nan 0.000 0.456 199 S N 2.146 118.041 115.700 0.325 0.000 2.325 199 S HA 0.282 4.715 4.470 -0.063 0.000 0.228 199 S C -1.309 173.477 174.600 0.309 0.000 0.942 199 S CA -0.777 57.552 58.200 0.216 0.000 1.070 199 S CB -0.234 63.029 63.200 0.106 0.000 1.232 199 S HN 0.586 nan 8.310 nan 0.000 0.405 200 F N 2.045 122.009 119.950 0.023 0.000 2.613 200 F HA 0.070 4.559 4.527 -0.063 0.000 0.341 200 F C 1.548 177.350 175.800 0.003 0.000 1.288 200 F CA -0.235 57.773 58.000 0.013 0.000 1.103 200 F CB 0.268 39.261 39.000 -0.012 0.000 1.423 200 F HN 0.401 nan 8.300 nan 0.000 0.651 201 V N 1.487 121.475 119.914 0.124 0.000 2.951 201 V HA -0.116 3.966 4.120 -0.063 0.000 0.255 201 V C 1.265 177.390 176.094 0.051 0.000 1.088 201 V CA 1.382 63.728 62.300 0.075 0.000 1.109 201 V CB -0.183 31.669 31.823 0.048 0.000 0.724 201 V HN 0.682 nan 8.190 nan 0.000 0.471 202 T N -2.330 112.245 114.554 0.036 0.000 2.893 202 T HA 0.207 4.519 4.350 -0.063 0.000 0.281 202 T C 1.525 176.245 174.700 0.033 0.000 1.027 202 T CA 0.329 62.442 62.100 0.023 0.000 0.953 202 T CB 0.676 69.544 68.868 0.001 0.000 1.434 202 T HN 0.321 nan 8.240 nan 0.000 0.597 203 T N -0.243 114.328 114.554 0.028 0.000 2.643 203 T HA -0.100 4.212 4.350 -0.063 0.000 0.264 203 T C 2.304 177.030 174.700 0.043 0.000 1.045 203 T CA 1.113 63.237 62.100 0.040 0.000 1.155 203 T CB -1.157 67.730 68.868 0.032 0.000 0.863 203 T HN 0.712 nan 8.240 nan 0.000 0.420 204 A N 2.703 125.534 122.820 0.018 0.000 1.930 204 A HA -0.087 4.195 4.320 -0.063 0.000 0.217 204 A C 2.470 180.078 177.584 0.040 0.000 1.175 204 A CA 1.528 53.574 52.037 0.014 0.000 0.627 204 A CB -0.495 18.495 19.000 -0.017 0.000 0.815 204 A HN 0.718 nan 8.150 nan 0.000 0.443 205 E N 0.682 120.891 120.200 0.016 0.000 2.150 205 E HA -0.249 4.063 4.350 -0.063 0.000 0.193 205 E C 2.059 178.822 176.600 0.272 0.000 0.985 205 E CA 1.216 57.655 56.400 0.066 0.000 0.814 205 E CB -0.683 28.898 29.700 -0.199 0.000 0.752 205 E HN 0.733 nan 8.360 nan 0.000 0.466 206 R N 1.193 121.788 120.500 0.159 0.000 2.094 206 R HA -0.179 4.123 4.340 -0.063 0.000 0.239 206 R C 2.219 178.594 176.300 0.126 0.000 1.137 206 R CA 1.702 57.882 56.100 0.134 0.000 0.943 206 R CB -0.152 30.203 30.300 0.092 0.000 0.850 206 R HN 0.012 nan 8.270 nan 0.000 0.433 207 E N 0.531 120.801 120.200 0.116 0.000 2.204 207 E HA -0.147 4.166 4.350 -0.063 0.000 0.195 207 E C 1.909 178.569 176.600 0.101 0.000 0.990 207 E CA 0.793 57.253 56.400 0.101 0.000 0.821 207 E CB 0.005 29.754 29.700 0.081 0.000 0.750 207 E HN 0.442 nan 8.360 nan 0.000 0.477 208 I N 0.172 120.835 120.570 0.155 0.000 2.546 208 I HA -0.165 3.967 4.170 -0.063 0.000 0.255 208 I C 2.361 178.489 176.117 0.018 0.000 1.163 208 I CA 0.473 61.870 61.300 0.161 0.000 1.457 208 I CB -0.866 37.356 38.000 0.371 0.000 1.092 208 I HN -0.055 nan 8.210 nan 0.000 0.434 209 V N 1.243 121.152 119.914 -0.008 0.000 2.407 209 V HA -0.259 3.823 4.120 -0.063 0.000 0.248 209 V C 2.784 178.817 176.094 -0.102 0.000 1.055 209 V CA 1.758 63.959 62.300 -0.165 0.000 1.049 209 V CB -0.693 31.061 31.823 -0.114 0.000 0.662 209 V HN 0.413 nan 8.190 nan 0.000 0.455 210 R N -0.073 120.416 120.500 -0.018 0.000 2.070 210 R HA -0.212 4.091 4.340 -0.063 0.000 0.232 210 R C 2.226 178.524 176.300 -0.003 0.000 1.138 210 R CA 2.210 58.318 56.100 0.014 0.000 0.936 210 R CB -0.631 29.701 30.300 0.054 0.000 0.839 210 R HN 0.483 nan 8.270 nan 0.000 0.429 211 D N 0.460 120.858 120.400 -0.003 0.000 2.149 211 D HA -0.201 4.401 4.640 -0.063 0.000 0.194 211 D C 2.013 178.281 176.300 -0.053 0.000 1.001 211 D CA 1.667 55.671 54.000 0.007 0.000 0.849 211 D CB -0.111 40.718 40.800 0.047 0.000 0.939 211 D HN 0.331 nan 8.370 nan 0.000 0.449 212 I N 0.888 121.315 120.570 -0.238 0.000 2.127 212 I HA -0.275 3.857 4.170 -0.063 0.000 0.241 212 I C 2.631 178.620 176.117 -0.214 0.000 1.075 212 I CA 1.102 62.085 61.300 -0.528 0.000 1.334 212 I CB -0.246 37.333 38.000 -0.702 0.000 1.040 212 I HN -0.002 nan 8.210 nan 0.000 0.405 213 K N 1.466 121.798 120.400 -0.114 0.000 1.977 213 K HA -0.269 4.013 4.320 -0.063 0.000 0.218 213 K C 1.971 178.642 176.600 0.120 0.000 1.051 213 K CA 2.373 58.673 56.287 0.023 0.000 0.953 213 K CB -0.369 32.166 32.500 0.058 0.000 0.727 213 K HN 0.464 nan 8.250 nan 0.000 0.445 214 E N 0.920 121.174 120.200 0.090 0.000 2.331 214 E HA -0.208 4.104 4.350 -0.063 0.000 0.199 214 E C 1.041 177.677 176.600 0.060 0.000 1.008 214 E CA 1.479 57.911 56.400 0.053 0.000 0.843 214 E CB -0.135 29.560 29.700 -0.008 0.000 0.761 214 E HN 0.526 nan 8.360 nan 0.000 0.507 215 K N -0.097 120.359 120.400 0.093 0.000 2.414 215 K HA 0.291 4.573 4.320 -0.063 0.000 0.204 215 K C 1.293 177.980 176.600 0.146 0.000 1.026 215 K CA -0.149 56.204 56.287 0.111 0.000 1.108 215 K CB 0.701 33.279 32.500 0.129 0.000 0.855 215 K HN 0.123 nan 8.250 nan 0.000 0.517 216 L N -0.407 120.912 121.223 0.160 0.000 3.174 216 L HA 0.228 4.530 4.340 -0.063 0.000 0.313 216 L C -0.131 176.868 176.870 0.215 0.000 1.021 216 L CA -0.425 54.522 54.840 0.178 0.000 1.269 216 L CB 0.806 42.985 42.059 0.201 0.000 2.173 216 L HN 0.110 nan 8.230 nan 0.000 0.591 217 C N 1.524 120.947 119.300 0.206 0.000 2.601 217 C HA 0.344 4.766 4.460 -0.063 0.000 0.409 217 C C 0.186 175.357 174.990 0.302 0.000 1.293 217 C CA -0.348 58.798 59.018 0.213 0.000 2.101 217 C CB -0.753 27.049 27.740 0.103 0.000 2.639 217 C HN 0.327 nan 8.230 nan 0.000 0.592 218 Y N 0.515 120.904 120.300 0.149 0.000 2.630 218 Y HA 0.808 5.322 4.550 -0.060 0.000 0.337 218 Y C -0.653 175.319 175.900 0.120 0.000 1.051 218 Y CA -1.368 56.813 58.100 0.136 0.000 1.121 218 Y CB 0.338 38.846 38.460 0.080 0.000 1.299 218 Y HN 0.293 nan 8.280 nan 0.000 0.498 219 V N 2.418 122.418 119.914 0.144 0.000 2.465 219 V HA 0.568 4.651 4.120 -0.063 0.000 0.279 219 V C 0.441 176.533 176.094 -0.004 0.000 1.045 219 V CA -0.662 61.647 62.300 0.014 0.000 0.938 219 V CB 0.730 32.601 31.823 0.080 0.000 0.986 219 V HN 1.001 nan 8.190 nan 0.000 0.467 220 A N 4.133 126.960 122.820 0.013 0.000 2.548 220 A HA 0.221 4.503 4.320 -0.063 0.000 0.247 220 A C 0.958 178.586 177.584 0.072 0.000 1.067 220 A CA -0.068 52.047 52.037 0.130 0.000 0.757 220 A CB -0.030 19.324 19.000 0.592 0.000 0.996 220 A HN 0.922 nan 8.150 nan 0.000 0.504 221 L N 1.400 122.657 121.223 0.057 0.000 2.109 221 L HA 0.109 4.411 4.340 -0.063 0.000 0.207 221 L C 0.147 177.000 176.870 -0.027 0.000 1.086 221 L CA 2.039 56.876 54.840 -0.004 0.000 0.760 221 L CB 0.013 42.075 42.059 0.005 0.000 0.910 221 L HN 0.715 nan 8.230 nan 0.000 0.437 222 D N -2.414 118.010 120.400 0.041 0.000 2.411 222 D HA 0.081 4.683 4.640 -0.063 0.000 0.239 222 D C 0.497 176.894 176.300 0.162 0.000 1.307 222 D CA -0.335 53.704 54.000 0.065 0.000 0.930 222 D CB 0.258 41.070 40.800 0.021 0.000 1.395 222 D HN -0.006 nan 8.370 nan 0.000 0.536 223 F N 2.043 122.043 119.950 0.084 0.000 2.048 223 F HA -0.323 4.171 4.527 -0.053 0.000 0.296 223 F C 1.825 177.729 175.800 0.172 0.000 1.109 223 F CA 2.166 60.277 58.000 0.186 0.000 1.214 223 F CB 0.075 39.194 39.000 0.200 0.000 0.963 223 F HN 0.338 nan 8.300 nan 0.000 0.491 224 E N 0.254 120.546 120.200 0.155 0.000 2.086 224 E HA -0.252 4.060 4.350 -0.063 0.000 0.200 224 E C 2.069 178.644 176.600 -0.042 0.000 1.012 224 E CA 1.781 58.199 56.400 0.030 0.000 0.812 224 E CB -0.531 29.229 29.700 0.100 0.000 0.743 224 E HN 0.461 nan 8.360 nan 0.000 0.453 225 N N 0.497 119.195 118.700 -0.002 0.000 2.106 225 N HA -0.148 4.554 4.740 -0.063 0.000 0.188 225 N C 1.608 177.100 175.510 -0.030 0.000 1.029 225 N CA 1.077 54.120 53.050 -0.012 0.000 0.848 225 N CB -0.166 38.322 38.487 0.001 0.000 1.007 225 N HN 0.288 nan 8.380 nan 0.000 0.423 226 E N 0.519 120.705 120.200 -0.024 0.000 2.265 226 E HA -0.117 4.195 4.350 -0.063 0.000 0.196 226 E C 1.887 178.493 176.600 0.011 0.000 0.996 226 E CA 0.334 56.728 56.400 -0.011 0.000 0.832 226 E CB -0.019 29.681 29.700 0.000 0.000 0.756 226 E HN 0.228 nan 8.360 nan 0.000 0.491 227 M N 0.455 119.962 119.600 -0.157 0.000 2.108 227 M HA -0.165 4.277 4.480 -0.063 0.000 0.261 227 M C 2.159 178.417 176.300 -0.069 0.000 1.066 227 M CA 1.664 56.839 55.300 -0.209 0.000 1.107 227 M CB -0.479 31.939 32.600 -0.302 0.000 1.356 227 M HN 0.157 nan 8.290 nan 0.000 0.406 228 A N -1.365 121.429 122.820 -0.044 0.000 2.014 228 A HA -0.094 4.188 4.320 -0.063 0.000 0.218 228 A C 1.997 179.582 177.584 0.002 0.000 1.163 228 A CA 1.837 53.862 52.037 -0.019 0.000 0.652 228 A CB -1.020 17.970 19.000 -0.017 0.000 0.808 228 A HN 0.525 nan 8.150 nan 0.000 0.449 229 T N 0.220 114.781 114.554 0.011 0.000 3.098 229 T HA 0.095 4.408 4.350 -0.063 0.000 0.266 229 T C 1.875 176.615 174.700 0.067 0.000 1.145 229 T CA 0.882 62.995 62.100 0.022 0.000 1.092 229 T CB -0.287 68.578 68.868 -0.006 0.000 0.908 229 T HN 0.565 nan 8.240 nan 0.000 0.526 230 A N 0.979 123.859 122.820 0.100 0.000 2.125 230 A HA 0.224 4.506 4.320 -0.063 0.000 0.219 230 A C 2.503 180.127 177.584 0.067 0.000 1.156 230 A CA 1.369 53.479 52.037 0.122 0.000 0.671 230 A CB -0.617 18.428 19.000 0.075 0.000 0.794 230 A HN 0.502 nan 8.150 nan 0.000 0.459 231 A N -0.482 122.361 122.820 0.038 0.000 2.066 231 A HA 0.122 4.404 4.320 -0.063 0.000 0.218 231 A C 1.387 178.988 177.584 0.029 0.000 1.157 231 A CA 0.953 53.005 52.037 0.026 0.000 0.670 231 A CB -0.350 18.658 19.000 0.013 0.000 0.804 231 A HN 0.323 nan 8.150 nan 0.000 0.453 232 S N 1.862 117.582 115.700 0.033 0.000 2.681 232 S HA 0.232 4.665 4.470 -0.063 0.000 0.313 232 S C 0.161 174.784 174.600 0.039 0.000 1.137 232 S CA -0.284 57.932 58.200 0.026 0.000 1.045 232 S CB 0.309 63.517 63.200 0.014 0.000 1.208 232 S HN 0.346 nan 8.310 nan 0.000 0.523 233 S N 3.154 118.876 115.700 0.036 0.000 3.455 233 S HA 0.173 4.605 4.470 -0.063 0.000 0.288 233 S C 1.146 175.765 174.600 0.032 0.000 1.231 233 S CA -0.240 57.985 58.200 0.042 0.000 1.031 233 S CB -0.475 62.747 63.200 0.036 0.000 1.570 233 S HN 0.880 nan 8.310 nan 0.000 0.519 234 S N 0.899 116.619 115.700 0.032 0.000 5.323 234 S HA -0.072 4.360 4.470 -0.063 0.000 0.152 234 S C 1.816 176.424 174.600 0.013 0.000 1.116 234 S CA 0.197 58.407 58.200 0.017 0.000 1.363 234 S CB -0.711 62.491 63.200 0.003 0.000 1.891 234 S HN 0.548 nan 8.310 nan 0.000 0.543 235 S N 3.329 119.030 115.700 0.003 0.000 2.354 235 S HA -0.020 4.412 4.470 -0.063 0.000 0.219 235 S C 1.686 176.309 174.600 0.038 0.000 1.035 235 S CA 1.536 59.722 58.200 -0.023 0.000 1.037 235 S CB -0.942 62.236 63.200 -0.038 0.000 0.956 235 S HN 0.310 nan 8.310 nan 0.000 0.428 236 L N 1.553 122.839 121.223 0.106 0.000 1.925 236 L HA 0.154 4.456 4.340 -0.063 0.000 0.214 236 L C 1.263 178.230 176.870 0.162 0.000 1.091 236 L CA 1.380 56.341 54.840 0.202 0.000 0.768 236 L CB -1.091 41.110 42.059 0.238 0.000 0.887 236 L HN 0.337 nan 8.230 nan 0.000 0.433 237 E N 0.160 120.435 120.200 0.125 0.000 2.534 237 E HA 0.066 4.378 4.350 -0.063 0.000 0.264 237 E C -0.414 176.241 176.600 0.091 0.000 0.981 237 E CA 1.054 57.517 56.400 0.105 0.000 0.948 237 E CB 0.312 30.062 29.700 0.084 0.000 0.934 237 E HN 0.112 nan 8.360 nan 0.000 0.459 238 K N 0.284 120.742 120.400 0.098 0.000 2.597 238 K HA 0.210 4.493 4.320 -0.063 0.000 0.282 238 K C -1.641 175.020 176.600 0.103 0.000 0.975 238 K CA -0.619 55.723 56.287 0.091 0.000 0.867 238 K CB 1.622 34.186 32.500 0.107 0.000 1.465 238 K HN 0.491 nan 8.250 nan 0.000 0.417 239 S N 0.997 116.746 115.700 0.082 0.000 2.452 239 S HA 0.335 4.768 4.470 -0.063 0.000 0.284 239 S C -0.932 173.721 174.600 0.089 0.000 1.171 239 S CA -0.552 57.697 58.200 0.082 0.000 1.064 239 S CB 0.497 63.721 63.200 0.040 0.000 0.967 239 S HN 0.538 nan 8.310 nan 0.000 0.484 240 Y N 2.054 122.369 120.300 0.025 0.000 2.721 240 Y HA 0.331 4.845 4.550 -0.060 0.000 0.328 240 Y C 0.160 176.085 175.900 0.041 0.000 1.003 240 Y CA -0.517 57.594 58.100 0.019 0.000 1.275 240 Y CB 0.564 39.013 38.460 -0.018 0.000 1.097 240 Y HN 0.694 nan 8.280 nan 0.000 0.514 241 E N 5.913 126.098 120.200 -0.025 0.000 2.105 241 E HA 0.109 4.422 4.350 -0.063 0.000 0.285 241 E C -0.828 175.796 176.600 0.040 0.000 1.055 241 E CA -0.329 56.096 56.400 0.042 0.000 0.843 241 E CB 0.797 30.500 29.700 0.004 0.000 1.067 241 E HN 0.767 nan 8.360 nan 0.000 0.398 242 L N 7.546 128.865 121.223 0.160 0.000 2.477 242 L HA 0.110 4.412 4.340 -0.063 0.000 0.272 242 L C -1.672 175.258 176.870 0.100 0.000 1.157 242 L CA -1.214 53.745 54.840 0.199 0.000 0.889 242 L CB 0.718 42.928 42.059 0.251 0.000 1.158 242 L HN 0.281 nan 8.230 nan 0.000 0.473 243 P HA 0.052 nan 4.420 nan 0.000 0.244 243 P C -0.829 176.497 177.300 0.043 0.000 1.723 243 P CA 0.469 63.594 63.100 0.041 0.000 1.110 243 P CB 0.739 32.455 31.700 0.026 0.000 1.972 244 D N 1.217 121.642 120.400 0.043 0.000 2.167 244 D HA 0.208 4.811 4.640 -0.063 0.000 0.191 244 D C -0.266 176.053 176.300 0.031 0.000 1.452 244 D CA 0.650 54.668 54.000 0.029 0.000 1.235 244 D CB -0.079 40.737 40.800 0.026 0.000 2.541 244 D HN 0.233 nan 8.370 nan 0.000 0.275 245 G N 1.058 109.888 108.800 0.050 0.000 2.258 245 G HA2 0.379 4.301 3.960 -0.063 0.000 0.182 245 G HA3 0.379 4.301 3.960 -0.063 0.000 0.182 245 G C -1.608 173.335 174.900 0.072 0.000 1.790 245 G CA -0.477 44.655 45.100 0.053 0.000 1.128 245 G HN 0.199 nan 8.290 nan 0.000 0.606 246 Q N 0.130 119.996 119.800 0.111 0.000 2.913 246 Q HA 0.255 4.557 4.340 -0.063 0.000 0.213 246 Q C -0.255 175.871 176.000 0.209 0.000 0.981 246 Q CA -0.488 55.408 55.803 0.155 0.000 1.133 246 Q CB 1.661 30.502 28.738 0.173 0.000 1.839 246 Q HN 1.489 nan 8.270 nan 0.000 0.540 247 V N 1.167 121.207 119.914 0.209 0.000 2.498 247 V HA 0.653 4.736 4.120 -0.063 0.000 0.279 247 V C 0.229 176.512 176.094 0.315 0.000 1.048 247 V CA -0.562 61.869 62.300 0.218 0.000 0.967 247 V CB 0.797 32.721 31.823 0.168 0.000 0.988 247 V HN 0.559 nan 8.190 nan 0.000 0.473 248 I N 4.207 124.903 120.570 0.211 0.000 2.390 248 I HA 0.343 4.476 4.170 -0.063 0.000 0.283 248 I C 0.675 176.833 176.117 0.068 0.000 1.016 248 I CA 0.000 61.277 61.300 -0.039 0.000 1.151 248 I CB 1.951 39.754 38.000 -0.328 0.000 1.293 248 I HN 0.811 nan 8.210 nan 0.000 0.458 249 T N 5.184 119.843 114.554 0.175 0.000 3.579 249 T HA 0.397 4.709 4.350 -0.063 0.000 0.328 249 T C 0.476 175.232 174.700 0.093 0.000 1.481 249 T CA -0.504 61.684 62.100 0.147 0.000 1.144 249 T CB -1.021 67.953 68.868 0.176 0.000 1.205 249 T HN 0.430 nan 8.240 nan 0.000 0.812 250 I N 0.656 121.241 120.570 0.025 0.000 2.577 250 I HA 0.398 4.530 4.170 -0.063 0.000 0.299 250 I C 1.140 177.301 176.117 0.074 0.000 1.157 250 I CA -0.765 60.529 61.300 -0.010 0.000 1.418 250 I CB -0.555 37.411 38.000 -0.056 0.000 1.467 250 I HN 0.468 nan 8.210 nan 0.000 0.624 251 G N 4.748 113.596 108.800 0.081 0.000 2.832 251 G HA2 -0.134 3.788 3.960 -0.063 0.000 0.187 251 G HA3 -0.134 3.788 3.960 -0.063 0.000 0.187 251 G C 1.040 176.029 174.900 0.148 0.000 1.817 251 G CA 0.165 45.338 45.100 0.122 0.000 0.896 251 G HN 0.669 nan 8.290 nan 0.000 0.453 252 N N 1.027 119.768 118.700 0.067 0.000 2.381 252 N HA -0.108 4.594 4.740 -0.063 0.000 0.182 252 N C 1.911 177.263 175.510 -0.263 0.000 1.025 252 N CA 1.162 54.157 53.050 -0.092 0.000 0.888 252 N CB -0.005 38.382 38.487 -0.167 0.000 0.965 252 N HN 0.392 nan 8.380 nan 0.000 0.438 253 E N 0.948 121.073 120.200 -0.125 0.000 2.265 253 E HA -0.168 4.144 4.350 -0.063 0.000 0.196 253 E C 1.628 178.178 176.600 -0.084 0.000 0.996 253 E CA 0.570 56.889 56.400 -0.136 0.000 0.832 253 E CB -0.505 29.118 29.700 -0.129 0.000 0.756 253 E HN 0.453 nan 8.360 nan 0.000 0.491 254 R N 0.147 120.662 120.500 0.026 0.000 2.189 254 R HA -0.054 4.248 4.340 -0.063 0.000 0.223 254 R C 1.891 178.241 176.300 0.083 0.000 1.092 254 R CA 1.561 57.726 56.100 0.109 0.000 0.989 254 R CB -0.204 30.255 30.300 0.265 0.000 0.876 254 R HN 0.413 nan 8.270 nan 0.000 0.457 255 F N -2.907 116.914 119.950 -0.215 0.000 2.789 255 F HA 0.354 4.844 4.527 -0.061 0.000 0.320 255 F C 1.983 177.732 175.800 -0.085 0.000 1.079 255 F CA -0.788 57.030 58.000 -0.303 0.000 1.205 255 F CB -0.155 38.500 39.000 -0.576 0.000 1.046 255 F HN -0.328 nan 8.300 nan 0.000 0.586 256 R N 0.891 121.197 120.500 -0.323 0.000 2.081 256 R HA -0.179 4.123 4.340 -0.063 0.000 0.235 256 R C 2.314 178.546 176.300 -0.113 0.000 1.131 256 R CA 2.001 57.933 56.100 -0.281 0.000 0.960 256 R CB -0.795 29.339 30.300 -0.278 0.000 0.856 256 R HN 0.592 nan 8.270 nan 0.000 0.436 257 C N 0.382 119.667 119.300 -0.025 0.000 2.476 257 C HA 0.108 4.530 4.460 -0.063 0.000 0.278 257 C C -0.670 174.305 174.990 -0.026 0.000 1.274 257 C CA 0.259 59.357 59.018 0.133 0.000 1.713 257 C CB -1.020 26.771 27.740 0.084 0.000 2.039 257 C HN 0.290 nan 8.230 nan 0.000 0.484 258 P HA -0.161 nan 4.420 nan 0.000 0.215 258 P C 1.446 178.699 177.300 -0.079 0.000 1.157 258 P CA 2.064 65.039 63.100 -0.208 0.000 0.874 258 P CB -0.211 31.332 31.700 -0.262 0.000 0.790 259 E N -0.629 119.533 120.200 -0.064 0.000 2.187 259 E HA -0.190 4.122 4.350 -0.063 0.000 0.199 259 E C 1.524 178.088 176.600 -0.059 0.000 1.004 259 E CA 1.938 58.303 56.400 -0.058 0.000 0.813 259 E CB -1.387 28.118 29.700 -0.326 0.000 0.736 259 E HN 0.212 nan 8.360 nan 0.000 0.468 260 T N 0.668 115.150 114.554 -0.120 0.000 2.918 260 T HA -0.167 4.145 4.350 -0.063 0.000 0.271 260 T C 1.783 176.341 174.700 -0.237 0.000 1.104 260 T CA 0.924 62.877 62.100 -0.244 0.000 1.114 260 T CB -0.205 68.359 68.868 -0.506 0.000 0.855 260 T HN 0.176 nan 8.240 nan 0.000 0.518 261 L N -0.619 120.503 121.223 -0.169 0.000 2.131 261 L HA -0.010 4.292 4.340 -0.063 0.000 0.210 261 L C 1.612 178.219 176.870 -0.439 0.000 1.092 261 L CA 1.638 56.296 54.840 -0.302 0.000 0.759 261 L CB -0.191 41.645 42.059 -0.372 0.000 0.903 261 L HN 0.336 nan 8.230 nan 0.000 0.435 262 F N -2.326 117.535 119.950 -0.148 0.000 2.720 262 F HA 0.167 4.661 4.527 -0.055 0.000 0.301 262 F C 0.902 176.584 175.800 -0.196 0.000 1.103 262 F CA -0.260 57.680 58.000 -0.099 0.000 1.291 262 F CB 0.503 39.551 39.000 0.079 0.000 1.086 262 F HN -0.092 nan 8.300 nan 0.000 0.592 263 Q N 0.823 120.537 119.800 -0.143 0.000 2.558 263 Q HA 0.263 4.565 4.340 -0.063 0.000 0.252 263 Q C -2.225 173.496 176.000 -0.466 0.000 1.015 263 Q CA -1.509 54.044 55.803 -0.417 0.000 0.720 263 Q CB 1.535 29.788 28.738 -0.808 0.000 1.215 263 Q HN 0.074 nan 8.270 nan 0.000 0.500 264 P HA 0.018 nan 4.420 nan 0.000 0.245 264 P C 0.772 177.942 177.300 -0.217 0.000 1.212 264 P CA 0.591 63.532 63.100 -0.264 0.000 0.774 264 P CB 0.562 32.138 31.700 -0.207 0.000 0.999 265 S N -1.256 114.274 115.700 -0.284 0.000 2.547 265 S HA -0.071 4.362 4.470 -0.063 0.000 0.235 265 S C 1.124 175.749 174.600 0.041 0.000 0.980 265 S CA 0.883 58.992 58.200 -0.151 0.000 0.941 265 S CB -0.798 62.291 63.200 -0.186 0.000 0.763 265 S HN 0.134 nan 8.310 nan 0.000 0.532 266 F N 1.238 121.137 119.950 -0.085 0.000 2.387 266 F HA 0.246 4.732 4.527 -0.069 0.000 0.294 266 F C 1.779 177.575 175.800 -0.007 0.000 1.093 266 F CA -0.742 57.230 58.000 -0.048 0.000 1.420 266 F CB -0.870 38.068 39.000 -0.102 0.000 1.086 266 F HN 0.179 nan 8.300 nan 0.000 0.531 267 I N -1.152 119.461 120.570 0.071 0.000 2.400 267 I HA 0.365 4.497 4.170 -0.063 0.000 0.248 267 I C 1.029 177.182 176.117 0.059 0.000 1.109 267 I CA 0.715 62.053 61.300 0.063 0.000 1.425 267 I CB -0.950 37.007 38.000 -0.072 0.000 1.094 267 I HN 0.050 nan 8.210 nan 0.000 0.425 268 G N 1.089 109.897 108.800 0.014 0.000 2.949 268 G HA2 0.211 4.133 3.960 -0.063 0.000 0.658 268 G HA3 0.211 4.133 3.960 -0.063 0.000 0.658 268 G C -0.871 174.015 174.900 -0.024 0.000 1.194 268 G CA -0.505 44.600 45.100 0.008 0.000 1.204 268 G HN 0.166 nan 8.290 nan 0.000 0.524 269 M N -0.017 119.557 119.600 -0.044 0.000 3.118 269 M HA 0.396 4.838 4.480 -0.063 0.000 0.276 269 M C -0.173 176.088 176.300 -0.065 0.000 1.099 269 M CA -0.608 54.657 55.300 -0.058 0.000 0.802 269 M CB 1.199 33.750 32.600 -0.081 0.000 1.618 269 M HN 0.248 nan 8.290 nan 0.000 0.535 270 E N -0.520 119.641 120.200 -0.065 0.000 2.498 270 E HA 0.250 4.562 4.350 -0.063 0.000 0.203 270 E C -0.554 175.995 176.600 -0.085 0.000 1.013 270 E CA -0.035 56.327 56.400 -0.064 0.000 0.927 270 E CB 0.475 30.147 29.700 -0.046 0.000 1.012 270 E HN 0.417 nan 8.360 nan 0.000 0.482 271 S N 1.416 117.053 115.700 -0.105 0.000 2.560 271 S HA 0.385 4.817 4.470 -0.063 0.000 0.284 271 S C 0.375 174.880 174.600 -0.158 0.000 1.327 271 S CA -0.252 57.869 58.200 -0.131 0.000 1.055 271 S CB 0.797 63.908 63.200 -0.149 0.000 0.868 271 S HN 0.367 nan 8.310 nan 0.000 0.506 272 A N 2.538 125.254 122.820 -0.175 0.000 2.252 272 A HA 0.756 5.038 4.320 -0.063 0.000 0.305 272 A C 0.829 178.234 177.584 -0.299 0.000 1.097 272 A CA -0.269 51.635 52.037 -0.221 0.000 0.849 272 A CB -0.062 18.816 19.000 -0.203 0.000 1.142 272 A HN 0.887 nan 8.150 nan 0.000 0.499 273 G N -0.938 107.625 108.800 -0.395 0.000 2.651 273 G HA2 0.390 4.312 3.960 -0.063 0.000 0.260 273 G HA3 0.390 4.312 3.960 -0.063 0.000 0.260 273 G C 0.845 175.450 174.900 -0.491 0.000 1.216 273 G CA 0.074 44.919 45.100 -0.426 0.000 0.913 273 G HN 1.169 nan 8.290 nan 0.000 0.535 274 I N -1.390 118.873 120.570 -0.513 0.000 2.800 274 I HA -0.171 3.962 4.170 -0.063 0.000 0.266 274 I C 2.103 178.021 176.117 -0.331 0.000 1.249 274 I CA 1.819 62.865 61.300 -0.423 0.000 1.458 274 I CB -0.583 37.141 38.000 -0.460 0.000 1.093 274 I HN 0.674 nan 8.210 nan 0.000 0.466 275 H N 1.051 119.968 119.070 -0.255 0.000 2.436 275 H HA 0.052 4.573 4.556 -0.058 0.000 0.294 275 H C 1.287 176.166 175.328 -0.748 0.000 1.048 275 H CA 1.363 57.270 56.048 -0.235 0.000 1.353 275 H CB -0.240 29.574 29.762 0.088 0.000 1.414 275 H HN 0.396 nan 8.280 nan 0.000 0.536 276 E N 1.169 120.844 120.200 -0.876 0.000 2.122 276 E HA -0.060 4.252 4.350 -0.063 0.000 0.190 276 E C 2.413 178.690 176.600 -0.537 0.000 0.977 276 E CA 1.713 57.583 56.400 -0.884 0.000 0.820 276 E CB -0.209 29.266 29.700 -0.375 0.000 0.770 276 E HN 0.671 nan 8.360 nan 0.000 0.462 277 T N -1.521 112.810 114.554 -0.372 0.000 2.929 277 T HA -0.121 4.191 4.350 -0.063 0.000 0.271 277 T C 1.888 176.481 174.700 -0.179 0.000 1.085 277 T CA 1.450 63.419 62.100 -0.219 0.000 1.125 277 T CB -0.535 68.216 68.868 -0.195 0.000 0.874 277 T HN 0.002 nan 8.240 nan 0.000 0.494 278 T N 1.216 115.619 114.554 -0.252 0.000 2.821 278 T HA 0.007 4.319 4.350 -0.063 0.000 0.267 278 T C 1.454 176.154 174.700 0.001 0.000 1.046 278 T CA 1.119 63.142 62.100 -0.129 0.000 1.139 278 T CB -0.493 68.298 68.868 -0.129 0.000 0.871 278 T HN 0.684 nan 8.240 nan 0.000 0.454 279 Y N 1.573 121.907 120.300 0.057 0.000 2.200 279 Y HA -0.082 4.433 4.550 -0.058 0.000 0.290 279 Y C 2.862 178.786 175.900 0.039 0.000 1.137 279 Y CA 0.384 58.530 58.100 0.076 0.000 1.163 279 Y CB -0.387 38.116 38.460 0.071 0.000 0.988 279 Y HN 0.154 nan 8.280 nan 0.000 0.518 280 N N 1.083 119.857 118.700 0.124 0.000 2.094 280 N HA -0.201 4.501 4.740 -0.063 0.000 0.191 280 N C 1.707 177.238 175.510 0.035 0.000 1.023 280 N CA 2.052 55.138 53.050 0.060 0.000 0.857 280 N CB -0.238 38.248 38.487 -0.001 0.000 1.013 280 N HN 0.460 nan 8.380 nan 0.000 0.426 281 S N 0.687 116.396 115.700 0.015 0.000 2.335 281 S HA 0.013 4.445 4.470 -0.063 0.000 0.217 281 S C 2.382 176.977 174.600 -0.009 0.000 1.032 281 S CA 0.760 58.957 58.200 -0.004 0.000 0.985 281 S CB -0.743 62.449 63.200 -0.014 0.000 0.896 281 S HN 0.317 nan 8.310 nan 0.000 0.445 282 I N 1.627 122.206 120.570 0.014 0.000 2.194 282 I HA -0.211 3.921 4.170 -0.063 0.000 0.246 282 I C 2.629 178.745 176.117 -0.002 0.000 1.093 282 I CA 1.288 62.579 61.300 -0.015 0.000 1.355 282 I CB -0.447 37.572 38.000 0.031 0.000 1.046 282 I HN 0.267 nan 8.210 nan 0.000 0.413 283 M N 0.415 120.048 119.600 0.054 0.000 2.117 283 M HA -0.185 4.257 4.480 -0.063 0.000 0.262 283 M C 2.127 178.424 176.300 -0.005 0.000 1.065 283 M CA 1.711 57.038 55.300 0.046 0.000 1.114 283 M CB -1.183 31.458 32.600 0.069 0.000 1.361 283 M HN 0.184 nan 8.290 nan 0.000 0.408 284 K N -0.362 120.021 120.400 -0.027 0.000 2.360 284 K HA -0.072 4.210 4.320 -0.063 0.000 0.201 284 K C 0.963 177.444 176.600 -0.199 0.000 1.046 284 K CA 0.290 56.534 56.287 -0.072 0.000 0.940 284 K CB -0.382 32.077 32.500 -0.070 0.000 0.748 284 K HN 0.334 nan 8.250 nan 0.000 0.465 285 C N 1.316 120.505 119.300 -0.184 0.000 2.480 285 C HA 0.057 4.480 4.460 -0.063 0.000 0.344 285 C C 1.003 175.905 174.990 -0.147 0.000 1.380 285 C CA -1.356 57.529 59.018 -0.222 0.000 2.386 285 C CB 0.342 27.963 27.740 -0.198 0.000 2.210 285 C HN 0.522 nan 8.230 nan 0.000 0.640 286 D N -0.324 119.987 120.400 -0.149 0.000 2.515 286 D HA -0.067 4.535 4.640 -0.063 0.000 0.230 286 D C 0.935 177.184 176.300 -0.085 0.000 1.181 286 D CA 0.225 54.162 54.000 -0.104 0.000 0.875 286 D CB 0.396 41.117 40.800 -0.132 0.000 1.213 286 D HN 0.445 nan 8.370 nan 0.000 0.478 287 I N 1.146 121.687 120.570 -0.048 0.000 2.315 287 I HA -0.153 3.979 4.170 -0.063 0.000 0.248 287 I C 1.643 177.743 176.117 -0.028 0.000 1.117 287 I CA 1.253 62.537 61.300 -0.025 0.000 1.404 287 I CB -0.315 37.681 38.000 -0.006 0.000 1.071 287 I HN 0.609 nan 8.210 nan 0.000 0.419 288 D N 0.793 121.167 120.400 -0.043 0.000 2.347 288 D HA -0.039 4.563 4.640 -0.063 0.000 0.213 288 D C 2.022 178.295 176.300 -0.046 0.000 0.985 288 D CA 0.404 54.392 54.000 -0.020 0.000 0.879 288 D CB 0.055 40.853 40.800 -0.004 0.000 0.919 288 D HN 0.237 nan 8.370 nan 0.000 0.526 289 I N 0.105 120.576 120.570 -0.165 0.000 3.083 289 I HA -0.120 4.013 4.170 -0.063 0.000 0.273 289 I C 1.816 177.879 176.117 -0.090 0.000 1.297 289 I CA 0.634 61.754 61.300 -0.300 0.000 1.452 289 I CB 0.002 37.695 38.000 -0.512 0.000 1.078 289 I HN 0.031 nan 8.210 nan 0.000 0.484 290 R N 0.639 121.101 120.500 -0.064 0.000 2.189 290 R HA -0.038 4.264 4.340 -0.063 0.000 0.203 290 R C 2.306 178.525 176.300 -0.134 0.000 1.012 290 R CA 0.268 56.253 56.100 -0.191 0.000 1.015 290 R CB -0.117 30.022 30.300 -0.269 0.000 0.938 290 R HN 0.242 nan 8.270 nan 0.000 0.472 291 K N 1.754 122.217 120.400 0.105 0.000 2.089 291 K HA -0.223 4.059 4.320 -0.063 0.000 0.210 291 K C 0.857 177.549 176.600 0.152 0.000 1.048 291 K CA 2.276 58.681 56.287 0.197 0.000 0.926 291 K CB -0.384 32.206 32.500 0.150 0.000 0.714 291 K HN 0.267 nan 8.250 nan 0.000 0.448 292 D N 0.898 121.351 120.400 0.089 0.000 2.346 292 D HA -0.016 4.586 4.640 -0.063 0.000 0.206 292 D C 2.306 178.615 176.300 0.014 0.000 1.001 292 D CA 0.200 54.228 54.000 0.046 0.000 0.871 292 D CB -0.484 40.309 40.800 -0.010 0.000 0.943 292 D HN 0.269 nan 8.370 nan 0.000 0.518 293 L N -0.454 120.743 121.223 -0.043 0.000 2.012 293 L HA -0.200 4.103 4.340 -0.063 0.000 0.210 293 L C 2.277 179.105 176.870 -0.069 0.000 1.073 293 L CA 1.243 56.016 54.840 -0.112 0.000 0.748 293 L CB -0.804 41.091 42.059 -0.273 0.000 0.891 293 L HN -0.031 nan 8.230 nan 0.000 0.431 294 Y N 0.219 120.553 120.300 0.057 0.000 2.293 294 Y HA -0.111 4.401 4.550 -0.064 0.000 0.291 294 Y C 2.666 178.589 175.900 0.039 0.000 1.137 294 Y CA 0.619 58.749 58.100 0.051 0.000 1.202 294 Y CB -0.977 37.512 38.460 0.047 0.000 0.990 294 Y HN 0.108 nan 8.280 nan 0.000 0.537 295 A N -0.306 122.621 122.820 0.179 0.000 2.070 295 A HA -0.096 4.186 4.320 -0.063 0.000 0.220 295 A C 0.501 178.128 177.584 0.071 0.000 1.159 295 A CA 1.119 53.219 52.037 0.105 0.000 0.656 295 A CB -0.345 18.697 19.000 0.070 0.000 0.800 295 A HN 0.350 nan 8.150 nan 0.000 0.453 296 N N 0.475 119.210 118.700 0.058 0.000 2.549 296 N HA 0.168 4.870 4.740 -0.063 0.000 0.290 296 N C -1.954 173.576 175.510 0.034 0.000 1.122 296 N CA -0.241 52.830 53.050 0.036 0.000 0.885 296 N CB 1.056 39.547 38.487 0.007 0.000 1.455 296 N HN 0.350 nan 8.380 nan 0.000 0.521 297 N N 1.225 119.955 118.700 0.049 0.000 2.609 297 N HA 0.226 4.928 4.740 -0.063 0.000 0.234 297 N C -0.337 175.191 175.510 0.030 0.000 1.001 297 N CA -0.431 52.648 53.050 0.048 0.000 0.926 297 N CB 1.933 40.470 38.487 0.084 0.000 1.130 297 N HN 0.124 nan 8.380 nan 0.000 0.510 298 V N 3.390 123.308 119.914 0.006 0.000 2.572 298 V HA 0.149 4.231 4.120 -0.063 0.000 0.291 298 V C 0.446 176.543 176.094 0.005 0.000 1.039 298 V CA 0.309 62.607 62.300 -0.003 0.000 1.055 298 V CB 0.751 32.556 31.823 -0.031 0.000 0.969 298 V HN 0.649 nan 8.190 nan 0.000 0.482 299 M N 5.394 125.002 119.600 0.012 0.000 2.022 299 M HA 0.417 4.859 4.480 -0.063 0.000 0.298 299 M C -0.352 175.954 176.300 0.010 0.000 0.909 299 M CA 0.017 55.328 55.300 0.019 0.000 0.914 299 M CB 1.394 34.019 32.600 0.041 0.000 1.486 299 M HN 0.843 nan 8.290 nan 0.000 0.415 300 S N 0.960 116.663 115.700 0.006 0.000 2.704 300 S HA 1.034 5.466 4.470 -0.063 0.000 0.296 300 S C 0.118 174.719 174.600 0.001 0.000 1.138 300 S CA -0.299 57.900 58.200 -0.002 0.000 0.875 300 S CB 2.346 65.547 63.200 0.002 0.000 1.151 300 S HN 1.088 nan 8.310 nan 0.000 0.500 301 G N -0.315 108.477 108.800 -0.014 0.000 2.566 301 G HA2 0.281 4.203 3.960 -0.063 0.000 0.599 301 G HA3 0.281 4.203 3.960 -0.063 0.000 0.599 301 G C 0.609 175.480 174.900 -0.049 0.000 1.292 301 G CA -0.028 45.067 45.100 -0.007 0.000 0.922 301 G HN 1.579 nan 8.290 nan 0.000 0.514 302 G N -1.250 107.529 108.800 -0.035 0.000 2.448 302 G HA2 0.071 3.994 3.960 -0.063 0.000 0.219 302 G HA3 0.071 3.994 3.960 -0.063 0.000 0.219 302 G C 1.795 176.633 174.900 -0.105 0.000 1.127 302 G CA 2.542 47.594 45.100 -0.080 0.000 0.766 302 G HN 1.195 nan 8.290 nan 0.000 0.552 303 T N 1.114 115.670 114.554 0.004 0.000 2.737 303 T HA -0.123 4.189 4.350 -0.063 0.000 0.265 303 T C 2.505 177.281 174.700 0.127 0.000 1.038 303 T CA 1.845 64.017 62.100 0.119 0.000 1.144 303 T CB -0.503 68.416 68.868 0.086 0.000 0.866 303 T HN 0.513 nan 8.240 nan 0.000 0.434 304 T N 0.098 114.681 114.554 0.048 0.000 3.317 304 T HA 0.217 4.529 4.350 -0.063 0.000 0.250 304 T C 1.365 176.071 174.700 0.011 0.000 1.106 304 T CA 0.043 62.187 62.100 0.073 0.000 0.986 304 T CB -0.254 68.641 68.868 0.045 0.000 1.010 304 T HN 0.090 nan 8.240 nan 0.000 0.560 305 M N 0.289 119.816 119.600 -0.121 0.000 2.502 305 M HA 0.279 4.722 4.480 -0.063 0.000 0.243 305 M C -0.210 176.000 176.300 -0.151 0.000 1.130 305 M CA -0.193 55.000 55.300 -0.179 0.000 1.055 305 M CB -0.560 31.877 32.600 -0.273 0.000 1.457 305 M HN 0.337 nan 8.290 nan 0.000 0.488 306 Y N 1.511 121.840 120.300 0.048 0.000 2.550 306 Y HA 0.066 4.577 4.550 -0.064 0.000 0.343 306 Y C -1.674 174.277 175.900 0.086 0.000 1.245 306 Y CA -1.563 56.583 58.100 0.076 0.000 1.462 306 Y CB -0.655 37.864 38.460 0.099 0.000 1.340 306 Y HN 0.053 nan 8.280 nan 0.000 0.604 307 P HA 0.171 nan 4.420 nan 0.000 0.271 307 P C -0.302 177.121 177.300 0.206 0.000 1.233 307 P CA 0.575 63.784 63.100 0.182 0.000 0.764 307 P CB 0.539 32.323 31.700 0.141 0.000 0.825 308 G N 3.046 111.931 108.800 0.141 0.000 2.898 308 G HA2 -0.171 3.751 3.960 -0.063 0.000 0.267 308 G HA3 -0.171 3.751 3.960 -0.063 0.000 0.267 308 G C -0.067 174.905 174.900 0.120 0.000 1.061 308 G CA -0.164 45.007 45.100 0.119 0.000 1.230 308 G HN 0.558 nan 8.290 nan 0.000 0.569 309 I N -0.226 120.410 120.570 0.111 0.000 4.676 309 I HA 0.512 4.645 4.170 -0.063 0.000 0.306 309 I C 2.247 178.440 176.117 0.126 0.000 1.178 309 I CA 1.688 63.076 61.300 0.146 0.000 1.335 309 I CB -0.184 37.943 38.000 0.212 0.000 1.541 309 I HN 0.661 nan 8.210 nan 0.000 0.469 310 A N 1.095 123.971 122.820 0.093 0.000 1.854 310 A HA -0.181 4.102 4.320 -0.063 0.000 0.214 310 A C 1.764 179.383 177.584 0.058 0.000 1.192 310 A CA 2.151 54.236 52.037 0.080 0.000 0.611 310 A CB -1.292 17.743 19.000 0.058 0.000 0.832 310 A HN 0.644 nan 8.150 nan 0.000 0.442 311 D N -0.190 120.231 120.400 0.036 0.000 2.157 311 D HA -0.277 4.325 4.640 -0.063 0.000 0.191 311 D C 1.942 178.235 176.300 -0.012 0.000 1.004 311 D CA 1.726 55.733 54.000 0.013 0.000 0.854 311 D CB -0.408 40.399 40.800 0.010 0.000 0.936 311 D HN 0.442 nan 8.370 nan 0.000 0.446 312 R N -0.555 119.923 120.500 -0.037 0.000 2.080 312 R HA -0.075 4.228 4.340 -0.063 0.000 0.236 312 R C 2.418 178.660 176.300 -0.097 0.000 1.137 312 R CA 1.572 57.593 56.100 -0.132 0.000 0.943 312 R CB -0.311 29.814 30.300 -0.292 0.000 0.846 312 R HN 0.298 nan 8.270 nan 0.000 0.431 313 M N 0.745 120.359 119.600 0.023 0.000 2.296 313 M HA -0.145 4.298 4.480 -0.063 0.000 0.265 313 M C 2.086 178.426 176.300 0.067 0.000 1.064 313 M CA 1.385 56.747 55.300 0.104 0.000 1.109 313 M CB -0.658 32.056 32.600 0.191 0.000 1.396 313 M HN 0.192 nan 8.290 nan 0.000 0.430 314 Q N 0.680 120.504 119.800 0.040 0.000 2.096 314 Q HA -0.207 4.096 4.340 -0.063 0.000 0.204 314 Q C 1.917 177.924 176.000 0.012 0.000 0.982 314 Q CA 1.681 57.502 55.803 0.031 0.000 0.850 314 Q CB -0.218 28.530 28.738 0.018 0.000 0.901 314 Q HN 0.580 nan 8.270 nan 0.000 0.422 315 K N 0.914 121.304 120.400 -0.017 0.000 1.974 315 K HA -0.109 4.173 4.320 -0.063 0.000 0.211 315 K C 2.032 178.612 176.600 -0.033 0.000 1.039 315 K CA 1.199 57.466 56.287 -0.034 0.000 0.947 315 K CB -0.311 32.152 32.500 -0.062 0.000 0.735 315 K HN 0.094 nan 8.250 nan 0.000 0.441 316 E N 0.882 121.030 120.200 -0.087 0.000 2.114 316 E HA -0.223 4.089 4.350 -0.063 0.000 0.199 316 E C 2.034 178.684 176.600 0.084 0.000 1.008 316 E CA 1.437 57.749 56.400 -0.146 0.000 0.810 316 E CB -0.271 29.148 29.700 -0.469 0.000 0.739 316 E HN 0.250 nan 8.360 nan 0.000 0.456 317 I N 1.084 121.758 120.570 0.174 0.000 2.361 317 I HA -0.262 3.870 4.170 -0.063 0.000 0.251 317 I C 2.623 178.870 176.117 0.216 0.000 1.133 317 I CA 1.508 63.033 61.300 0.375 0.000 1.413 317 I CB -0.583 37.585 38.000 0.281 0.000 1.073 317 I HN 0.312 nan 8.210 nan 0.000 0.424 318 T N -0.645 113.949 114.554 0.067 0.000 2.746 318 T HA -0.151 4.162 4.350 -0.063 0.000 0.267 318 T C 2.042 176.688 174.700 -0.091 0.000 1.039 318 T CA 0.979 63.060 62.100 -0.032 0.000 1.142 318 T CB -0.631 68.218 68.868 -0.031 0.000 0.866 318 T HN 0.351 nan 8.240 nan 0.000 0.444 319 A N 1.465 124.256 122.820 -0.049 0.000 2.042 319 A HA 0.096 4.378 4.320 -0.063 0.000 0.222 319 A C 2.116 179.609 177.584 -0.152 0.000 1.167 319 A CA 1.491 53.489 52.037 -0.066 0.000 0.649 319 A CB -0.659 18.343 19.000 0.004 0.000 0.809 319 A HN 0.635 nan 8.150 nan 0.000 0.457 320 L N -2.468 118.534 121.223 -0.369 0.000 3.298 320 L HA 0.401 4.703 4.340 -0.063 0.000 0.296 320 L C 0.777 177.255 176.870 -0.654 0.000 1.237 320 L CA -0.051 54.491 54.840 -0.497 0.000 1.038 320 L CB 0.277 42.056 42.059 -0.465 0.000 1.423 320 L HN 0.327 nan 8.230 nan 0.000 0.605 321 A N 0.040 122.516 122.820 -0.573 0.000 2.298 321 A HA 0.732 5.015 4.320 -0.063 0.000 0.302 321 A C -2.224 175.200 177.584 -0.267 0.000 1.177 321 A CA -1.212 50.589 52.037 -0.394 0.000 0.912 321 A CB -0.347 18.471 19.000 -0.302 0.000 1.331 321 A HN -0.051 nan 8.150 nan 0.000 0.504 322 P HA -0.003 nan 4.420 nan 0.000 0.261 322 P C 0.624 177.735 177.300 -0.315 0.000 1.173 322 P CA 0.921 63.853 63.100 -0.279 0.000 0.760 322 P CB 0.695 32.202 31.700 -0.321 0.000 0.783 323 S N 0.712 116.297 115.700 -0.192 0.000 2.388 323 S HA -0.117 4.315 4.470 -0.063 0.000 0.223 323 S C 1.563 176.087 174.600 -0.126 0.000 1.034 323 S CA 1.139 59.249 58.200 -0.149 0.000 0.963 323 S CB -1.379 61.762 63.200 -0.098 0.000 0.827 323 S HN 0.536 nan 8.310 nan 0.000 0.481 324 T N 1.958 116.452 114.554 -0.101 0.000 2.987 324 T HA -0.069 4.244 4.350 -0.063 0.000 0.269 324 T C 0.742 175.414 174.700 -0.047 0.000 1.158 324 T CA 1.293 63.358 62.100 -0.059 0.000 1.094 324 T CB -1.040 67.810 68.868 -0.030 0.000 0.818 324 T HN 0.646 nan 8.240 nan 0.000 0.574 325 M N -1.259 118.302 119.600 -0.065 0.000 2.779 325 M HA 0.492 4.934 4.480 -0.063 0.000 0.277 325 M C -1.059 175.235 176.300 -0.011 0.000 1.284 325 M CA -1.629 53.657 55.300 -0.023 0.000 0.801 325 M CB 1.678 34.285 32.600 0.013 0.000 1.712 325 M HN -0.260 nan 8.290 nan 0.000 0.453 326 K N 2.404 122.814 120.400 0.017 0.000 2.095 326 K HA 0.183 4.465 4.320 -0.063 0.000 0.258 326 K C -0.860 175.769 176.600 0.047 0.000 1.120 326 K CA -0.106 56.196 56.287 0.026 0.000 1.026 326 K CB -0.619 31.898 32.500 0.028 0.000 1.256 326 K HN 0.645 nan 8.250 nan 0.000 0.360 327 I N 3.633 124.225 120.570 0.037 0.000 2.529 327 I HA 0.118 4.251 4.170 -0.063 0.000 0.284 327 I C 0.270 176.426 176.117 0.065 0.000 1.082 327 I CA 0.269 61.608 61.300 0.065 0.000 1.406 327 I CB 0.809 38.829 38.000 0.033 0.000 1.405 327 I HN 0.538 nan 8.210 nan 0.000 0.548 328 K N 7.334 127.783 120.400 0.081 0.000 2.635 328 K HA 0.273 4.555 4.320 -0.063 0.000 0.266 328 K C -1.239 175.398 176.600 0.061 0.000 1.033 328 K CA -0.642 55.681 56.287 0.061 0.000 0.919 328 K CB 1.451 33.979 32.500 0.046 0.000 1.289 328 K HN 0.330 nan 8.250 nan 0.000 0.463 329 I N 5.643 126.249 120.570 0.060 0.000 2.587 329 I HA 0.075 4.207 4.170 -0.063 0.000 0.284 329 I C 0.408 176.549 176.117 0.040 0.000 1.134 329 I CA 0.211 61.545 61.300 0.057 0.000 1.410 329 I CB 0.216 38.254 38.000 0.064 0.000 1.392 329 I HN 0.551 nan 8.210 nan 0.000 0.545 330 I N 6.389 126.978 120.570 0.031 0.000 2.354 330 I HA 0.338 4.470 4.170 -0.063 0.000 0.286 330 I C 0.120 176.247 176.117 0.017 0.000 1.007 330 I CA -0.395 60.917 61.300 0.020 0.000 1.167 330 I CB 1.496 39.503 38.000 0.012 0.000 1.320 330 I HN 0.613 nan 8.210 nan 0.000 0.458 331 A N 8.484 131.315 122.820 0.017 0.000 2.328 331 A HA 0.703 4.985 4.320 -0.063 0.000 0.318 331 A C -2.531 175.054 177.584 0.002 0.000 1.347 331 A CA -1.426 50.617 52.037 0.011 0.000 0.842 331 A CB 0.280 19.292 19.000 0.020 0.000 1.148 331 A HN 0.368 nan 8.150 nan 0.000 0.499 332 P HA 0.102 nan 4.420 nan 0.000 0.268 332 P C -1.536 175.752 177.300 -0.019 0.000 1.208 332 P CA -0.918 62.178 63.100 -0.006 0.000 0.777 332 P CB 0.558 32.257 31.700 -0.002 0.000 0.875 333 P HA -0.221 nan 4.420 nan 0.000 0.217 333 P C 0.333 177.602 177.300 -0.051 0.000 1.162 333 P CA 1.791 64.877 63.100 -0.024 0.000 0.901 333 P CB 0.188 31.881 31.700 -0.012 0.000 0.793 334 E N -0.006 120.157 120.200 -0.062 0.000 2.133 334 E HA 0.112 4.424 4.350 -0.063 0.000 0.274 334 E C 0.977 177.503 176.600 -0.124 0.000 0.930 334 E CA -0.419 55.900 56.400 -0.135 0.000 0.770 334 E CB 1.145 30.769 29.700 -0.127 0.000 1.104 334 E HN 0.168 nan 8.360 nan 0.000 0.403 335 R N 3.651 124.057 120.500 -0.155 0.000 2.446 335 R HA 0.177 4.479 4.340 -0.063 0.000 0.254 335 R C 1.330 177.556 176.300 -0.123 0.000 0.918 335 R CA -0.202 55.840 56.100 -0.096 0.000 1.069 335 R CB 0.085 30.351 30.300 -0.056 0.000 1.194 335 R HN 0.223 nan 8.270 nan 0.000 0.534 336 K N 0.964 121.204 120.400 -0.265 0.000 2.025 336 K HA -0.079 4.203 4.320 -0.063 0.000 0.207 336 K C 0.248 176.771 176.600 -0.128 0.000 1.049 336 K CA 1.157 57.283 56.287 -0.268 0.000 0.933 336 K CB -0.026 32.187 32.500 -0.478 0.000 0.714 336 K HN 0.112 nan 8.250 nan 0.000 0.438 337 Y N 2.190 122.495 120.300 0.009 0.000 2.550 337 Y HA 0.030 4.541 4.550 -0.064 0.000 0.351 337 Y C 1.901 177.869 175.900 0.114 0.000 1.160 337 Y CA -0.074 58.054 58.100 0.046 0.000 1.337 337 Y CB -1.142 37.288 38.460 -0.050 0.000 1.196 337 Y HN 0.188 nan 8.280 nan 0.000 0.498 338 S N -1.493 114.309 115.700 0.170 0.000 2.372 338 S HA -0.235 4.197 4.470 -0.063 0.000 0.227 338 S C 1.982 176.675 174.600 0.154 0.000 1.044 338 S CA 1.790 60.065 58.200 0.126 0.000 1.050 338 S CB -1.149 62.089 63.200 0.064 0.000 0.901 338 S HN 0.283 nan 8.310 nan 0.000 0.447 339 V N -0.013 120.002 119.914 0.168 0.000 2.261 339 V HA -0.156 3.926 4.120 -0.063 0.000 0.246 339 V C 2.222 178.427 176.094 0.184 0.000 1.047 339 V CA 1.848 64.237 62.300 0.148 0.000 1.015 339 V CB -1.348 30.558 31.823 0.139 0.000 0.642 339 V HN 0.602 nan 8.190 nan 0.000 0.446 340 W N 0.731 122.073 121.300 0.070 0.000 2.348 340 W HA -0.175 4.445 4.660 -0.065 0.000 0.324 340 W C 2.449 178.990 176.519 0.038 0.000 1.209 340 W CA 1.966 59.336 57.345 0.041 0.000 1.275 340 W CB -0.147 29.330 29.460 0.028 0.000 1.175 340 W HN 0.127 nan 8.180 nan 0.000 0.461 341 I N 0.553 121.429 120.570 0.509 0.000 2.264 341 I HA -0.200 3.932 4.170 -0.063 0.000 0.248 341 I C 2.458 178.691 176.117 0.192 0.000 1.111 341 I CA 1.865 63.377 61.300 0.353 0.000 1.382 341 I CB -2.484 35.665 38.000 0.247 0.000 1.060 341 I HN 0.229 nan 8.210 nan 0.000 0.418 342 G N 1.024 109.919 108.800 0.160 0.000 2.422 342 G HA2 -0.151 3.771 3.960 -0.063 0.000 0.218 342 G HA3 -0.151 3.771 3.960 -0.063 0.000 0.218 342 G C 1.761 176.701 174.900 0.066 0.000 1.146 342 G CA 0.886 46.065 45.100 0.131 0.000 0.769 342 G HN 0.502 nan 8.290 nan 0.000 0.547 343 G N 0.687 109.494 108.800 0.013 0.000 2.402 343 G HA2 -0.110 3.812 3.960 -0.063 0.000 0.216 343 G HA3 -0.110 3.812 3.960 -0.063 0.000 0.216 343 G C 2.107 176.887 174.900 -0.199 0.000 1.162 343 G CA 1.364 46.400 45.100 -0.105 0.000 0.777 343 G HN 0.407 nan 8.290 nan 0.000 0.539 344 S N 0.878 116.480 115.700 -0.164 0.000 2.372 344 S HA -0.169 4.263 4.470 -0.063 0.000 0.227 344 S C 2.245 176.774 174.600 -0.118 0.000 1.044 344 S CA 1.318 59.431 58.200 -0.145 0.000 1.050 344 S CB -0.325 62.912 63.200 0.062 0.000 0.901 344 S HN 0.399 nan 8.310 nan 0.000 0.447 345 I N 1.290 121.819 120.570 -0.068 0.000 2.127 345 I HA -0.225 3.908 4.170 -0.063 0.000 0.241 345 I C 2.274 178.290 176.117 -0.167 0.000 1.075 345 I CA 1.274 62.529 61.300 -0.074 0.000 1.334 345 I CB -0.477 37.506 38.000 -0.028 0.000 1.040 345 I HN 0.230 nan 8.210 nan 0.000 0.405 346 L N 0.566 121.639 121.223 -0.249 0.000 2.012 346 L HA -0.169 4.133 4.340 -0.063 0.000 0.210 346 L C 1.813 178.208 176.870 -0.791 0.000 1.073 346 L CA 1.140 55.693 54.840 -0.478 0.000 0.748 346 L CB -0.496 41.255 42.059 -0.514 0.000 0.891 346 L HN 0.243 nan 8.230 nan 0.000 0.431 347 A N -1.662 120.763 122.820 -0.658 0.000 3.202 347 A HA 0.395 4.677 4.320 -0.063 0.000 0.258 347 A C 0.876 178.345 177.584 -0.193 0.000 1.572 347 A CA 0.190 51.949 52.037 -0.463 0.000 1.241 347 A CB -0.024 18.767 19.000 -0.348 0.000 1.127 347 A HN 0.329 nan 8.150 nan 0.000 0.648 348 S N -0.887 114.716 115.700 -0.160 0.000 2.302 348 S HA 0.154 4.586 4.470 -0.063 0.000 0.258 348 S C 0.131 174.697 174.600 -0.057 0.000 0.957 348 S CA -0.335 57.825 58.200 -0.065 0.000 1.330 348 S CB -0.283 62.887 63.200 -0.050 0.000 0.982 348 S HN 0.451 nan 8.310 nan 0.000 0.459 349 L N 2.707 123.873 121.223 -0.095 0.000 2.367 349 L HA 0.336 4.638 4.340 -0.063 0.000 0.275 349 L C 0.986 177.829 176.870 -0.045 0.000 1.129 349 L CA -0.167 54.635 54.840 -0.063 0.000 0.839 349 L CB 0.886 42.904 42.059 -0.069 0.000 1.133 349 L HN 0.164 nan 8.230 nan 0.000 0.453 350 S N 0.011 115.694 115.700 -0.029 0.000 2.489 350 S HA -0.106 4.326 4.470 -0.063 0.000 0.228 350 S C 1.738 176.286 174.600 -0.087 0.000 0.995 350 S CA 0.894 59.074 58.200 -0.033 0.000 0.934 350 S CB -0.108 63.090 63.200 -0.004 0.000 0.771 350 S HN 0.811 nan 8.310 nan 0.000 0.522 351 T N 1.881 116.391 114.554 -0.074 0.000 2.897 351 T HA -0.075 4.237 4.350 -0.063 0.000 0.271 351 T C 1.261 175.865 174.700 -0.160 0.000 1.084 351 T CA 0.737 62.776 62.100 -0.101 0.000 1.123 351 T CB -0.482 68.341 68.868 -0.075 0.000 0.865 351 T HN 0.406 nan 8.240 nan 0.000 0.496 352 F N 1.984 121.717 119.950 -0.361 0.000 2.287 352 F HA -0.142 4.347 4.527 -0.064 0.000 0.301 352 F C 2.433 177.735 175.800 -0.829 0.000 1.069 352 F CA 0.961 58.651 58.000 -0.516 0.000 1.372 352 F CB -0.435 38.279 39.000 -0.476 0.000 1.056 352 F HN 0.155 nan 8.300 nan 0.000 0.523 353 Q N 0.133 119.453 119.800 -0.800 0.000 2.308 353 Q HA -0.260 4.042 4.340 -0.063 0.000 0.209 353 Q C 1.263 176.880 176.000 -0.639 0.000 0.985 353 Q CA 1.265 56.486 55.803 -0.970 0.000 0.881 353 Q CB -0.229 28.273 28.738 -0.393 0.000 0.917 353 Q HN 0.499 nan 8.270 nan 0.000 0.443 354 Q N -0.451 119.079 119.800 -0.449 0.000 2.894 354 Q HA 0.160 4.462 4.340 -0.063 0.000 0.358 354 Q C -0.112 175.695 176.000 -0.322 0.000 1.155 354 Q CA -0.178 55.453 55.803 -0.287 0.000 0.960 354 Q CB 0.240 28.864 28.738 -0.191 0.000 1.428 354 Q HN 0.372 nan 8.270 nan 0.000 0.437 355 M N -1.322 118.020 119.600 -0.431 0.000 1.841 355 M HA 0.144 4.586 4.480 -0.063 0.000 0.171 355 M C -0.858 175.400 176.300 -0.070 0.000 1.934 355 M CA -0.605 54.483 55.300 -0.353 0.000 0.881 355 M CB -0.032 32.077 32.600 -0.819 0.000 1.589 355 M HN 0.278 nan 8.290 nan 0.000 0.634 356 W N 3.121 124.287 121.300 -0.224 0.000 2.593 356 W HA 0.202 4.823 4.660 -0.064 0.000 0.341 356 W C -0.835 175.739 176.519 0.091 0.000 1.214 356 W CA -0.918 56.478 57.345 0.086 0.000 1.450 356 W CB -0.910 28.584 29.460 0.056 0.000 1.243 356 W HN 0.160 nan 8.180 nan 0.000 0.620 357 I N 2.338 123.101 120.570 0.322 0.000 2.325 357 I HA 0.222 4.354 4.170 -0.063 0.000 0.291 357 I C 0.581 176.708 176.117 0.016 0.000 1.019 357 I CA -0.064 61.270 61.300 0.058 0.000 1.302 357 I CB 0.838 38.728 38.000 -0.183 0.000 1.401 357 I HN 0.340 nan 8.210 nan 0.000 0.485 358 T N 5.229 119.817 114.554 0.056 0.000 2.895 358 T HA 0.188 4.500 4.350 -0.063 0.000 0.283 358 T C 1.101 175.959 174.700 0.264 0.000 1.014 358 T CA -0.663 61.465 62.100 0.047 0.000 1.037 358 T CB 1.870 70.749 68.868 0.019 0.000 1.006 358 T HN 0.488 nan 8.240 nan 0.000 0.468 359 K N 1.597 122.188 120.400 0.318 0.000 2.097 359 K HA -0.236 4.047 4.320 -0.063 0.000 0.214 359 K C 1.992 178.751 176.600 0.265 0.000 1.052 359 K CA 1.874 58.355 56.287 0.323 0.000 0.932 359 K CB -0.196 32.284 32.500 -0.033 0.000 0.716 359 K HN 0.405 nan 8.250 nan 0.000 0.455 360 Q N 0.411 120.301 119.800 0.150 0.000 2.331 360 Q HA 0.056 4.358 4.340 -0.063 0.000 0.203 360 Q C 1.488 177.566 176.000 0.131 0.000 0.944 360 Q CA 1.177 57.053 55.803 0.122 0.000 0.892 360 Q CB 0.169 28.949 28.738 0.070 0.000 0.983 360 Q HN 0.496 nan 8.270 nan 0.000 0.482 361 E N -1.170 119.104 120.200 0.124 0.000 2.160 361 E HA -0.235 4.077 4.350 -0.063 0.000 0.195 361 E C 1.349 177.984 176.600 0.058 0.000 0.991 361 E CA 1.025 57.469 56.400 0.073 0.000 0.810 361 E CB -0.186 29.544 29.700 0.050 0.000 0.742 361 E HN 0.463 nan 8.360 nan 0.000 0.466 362 Y N 2.104 122.396 120.300 -0.014 0.000 2.114 362 Y HA -0.260 4.252 4.550 -0.064 0.000 0.284 362 Y C 1.741 177.635 175.900 -0.010 0.000 1.143 362 Y CA 2.074 60.144 58.100 -0.050 0.000 1.135 362 Y CB 0.042 38.488 38.460 -0.023 0.000 0.980 362 Y HN 0.008 nan 8.280 nan 0.000 0.499 363 D N -0.010 120.578 120.400 0.315 0.000 2.092 363 D HA -0.194 4.409 4.640 -0.063 0.000 0.193 363 D C 1.755 178.112 176.300 0.095 0.000 0.994 363 D CA 1.717 55.837 54.000 0.200 0.000 0.828 363 D CB -0.500 40.377 40.800 0.129 0.000 0.963 363 D HN 0.368 nan 8.370 nan 0.000 0.450 364 E N -0.123 120.117 120.200 0.066 0.000 2.463 364 E HA 0.009 4.321 4.350 -0.063 0.000 0.201 364 E C 0.817 177.413 176.600 -0.006 0.000 1.045 364 E CA 0.640 57.057 56.400 0.028 0.000 0.872 364 E CB 0.010 29.727 29.700 0.029 0.000 0.797 364 E HN 0.345 nan 8.360 nan 0.000 0.538 365 A N -0.144 122.651 122.820 -0.042 0.000 2.630 365 A HA 0.518 4.801 4.320 -0.063 0.000 0.287 365 A C 0.914 178.396 177.584 -0.169 0.000 1.040 365 A CA 0.292 52.270 52.037 -0.098 0.000 0.971 365 A CB 0.098 19.025 19.000 -0.121 0.000 1.241 365 A HN 0.174 nan 8.150 nan 0.000 0.558 366 G N 0.415 109.138 108.800 -0.129 0.000 2.740 366 G HA2 -0.217 3.705 3.960 -0.063 0.000 0.250 366 G HA3 -0.217 3.705 3.960 -0.063 0.000 0.250 366 G C -1.197 173.440 174.900 -0.438 0.000 1.358 366 G CA -0.004 45.015 45.100 -0.135 0.000 0.897 366 G HN 0.140 nan 8.290 nan 0.000 0.567 367 P HA -0.078 nan 4.420 nan 0.000 0.216 367 P C 2.077 179.096 177.300 -0.469 0.000 1.153 367 P CA 2.326 65.210 63.100 -0.359 0.000 0.858 367 P CB -0.154 31.517 31.700 -0.049 0.000 0.789 368 S N -0.812 114.711 115.700 -0.295 0.000 2.528 368 S HA -0.159 4.273 4.470 -0.063 0.000 0.244 368 S C 1.707 176.129 174.600 -0.297 0.000 0.982 368 S CA 0.456 58.517 58.200 -0.231 0.000 0.953 368 S CB -1.209 61.926 63.200 -0.108 0.000 0.754 368 S HN 0.116 nan 8.310 nan 0.000 0.529 369 I N 1.961 122.266 120.570 -0.440 0.000 2.399 369 I HA -0.173 3.959 4.170 -0.063 0.000 0.254 369 I C 1.849 177.775 176.117 -0.318 0.000 1.146 369 I CA 1.086 62.161 61.300 -0.376 0.000 1.412 369 I CB -0.336 37.357 38.000 -0.512 0.000 1.076 369 I HN 0.126 nan 8.210 nan 0.000 0.432 370 V N 0.292 119.967 119.914 -0.398 0.000 2.307 370 V HA -0.241 3.841 4.120 -0.063 0.000 0.245 370 V C 2.206 178.116 176.094 -0.307 0.000 1.045 370 V CA 1.927 64.002 62.300 -0.376 0.000 1.024 370 V CB -1.134 30.411 31.823 -0.462 0.000 0.651 370 V HN 0.454 nan 8.190 nan 0.000 0.449 371 H N -0.473 118.541 119.070 -0.094 0.000 2.543 371 H HA 0.137 4.655 4.556 -0.064 0.000 0.269 371 H C 2.129 177.442 175.328 -0.026 0.000 1.005 371 H CA 0.440 56.467 56.048 -0.034 0.000 1.146 371 H CB 0.013 29.767 29.762 -0.014 0.000 1.353 371 H HN 0.214 nan 8.280 nan 0.000 0.595 372 R N 0.782 121.280 120.500 -0.003 0.000 2.189 372 R HA 0.035 4.337 4.340 -0.063 0.000 0.203 372 R C 1.666 177.969 176.300 0.004 0.000 1.012 372 R CA 0.643 56.740 56.100 -0.005 0.000 1.015 372 R CB 0.357 30.627 30.300 -0.050 0.000 0.938 372 R HN -0.036 nan 8.270 nan 0.000 0.472 373 K N -0.253 120.139 120.400 -0.013 0.000 2.102 373 K HA 0.121 4.404 4.320 -0.063 0.000 0.206 373 K C 1.561 178.204 176.600 0.071 0.000 1.031 373 K CA 1.120 57.419 56.287 0.020 0.000 0.962 373 K CB -0.797 31.704 32.500 0.002 0.000 0.811 373 K HN 0.314 nan 8.250 nan 0.000 0.453 374 C N 0.092 119.424 119.300 0.052 0.000 1.709 374 C HA 0.748 5.170 4.460 -0.063 0.000 0.229 374 C C 0.659 175.840 174.990 0.318 0.000 3.002 374 C CA -0.909 58.199 59.018 0.149 0.000 1.897 374 C CB -0.494 27.187 27.740 -0.098 0.000 2.506 374 C HN 0.385 nan 8.230 nan 0.000 0.288 375 F N 0.000 120.012 119.950 0.104 0.000 2.286 375 F HA 0.000 4.488 4.527 -0.064 0.000 0.279 375 F CA 0.000 58.075 58.000 0.124 0.000 1.383 375 F CB 0.000 39.020 39.000 0.034 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574