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 3g37_1_U 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 0.000 176.199 176.300 -0.168 0.000 2.045 1 D CA 0.000 53.876 54.000 -0.207 0.000 0.868 1 D CB 0.000 40.668 40.800 -0.220 0.000 0.688 2 E N 0.125 120.197 120.200 -0.213 0.000 2.390 2 E HA 0.217 4.567 4.350 -0.000 0.000 0.261 2 E C -0.010 176.534 176.600 -0.095 0.000 1.076 2 E CA 0.006 56.334 56.400 -0.120 0.000 0.905 2 E CB 0.634 30.284 29.700 -0.084 0.000 0.984 2 E HN 0.390 nan 8.360 nan 0.000 0.427 3 D N 0.866 121.237 120.400 -0.049 0.000 2.289 3 D HA -0.049 4.591 4.640 -0.000 0.000 0.207 3 D C -0.003 176.284 176.300 -0.022 0.000 0.966 3 D CA 0.335 54.314 54.000 -0.035 0.000 0.868 3 D CB 0.121 40.908 40.800 -0.020 0.000 0.943 3 D HN 0.335 nan 8.370 nan 0.000 0.514 4 E N 0.962 121.156 120.200 -0.010 0.000 2.452 4 E HA 0.023 4.373 4.350 -0.000 0.000 0.261 4 E C -0.246 176.360 176.600 0.010 0.000 0.987 4 E CA 0.068 56.472 56.400 0.007 0.000 0.926 4 E CB 0.448 30.165 29.700 0.029 0.000 0.934 4 E HN -0.119 nan 8.360 nan 0.000 0.452 5 T N 3.682 118.252 114.554 0.027 0.000 2.923 5 T HA -0.078 4.272 4.350 -0.000 0.000 0.320 5 T C -0.078 174.663 174.700 0.068 0.000 1.074 5 T CA 0.434 62.563 62.100 0.049 0.000 1.131 5 T CB 0.211 69.122 68.868 0.071 0.000 1.058 5 T HN 0.472 nan 8.240 nan 0.000 0.535 6 T N 3.548 118.140 114.554 0.063 0.000 2.784 6 T HA 0.485 4.835 4.350 -0.000 0.000 0.291 6 T C 0.177 174.960 174.700 0.138 0.000 0.942 6 T CA -0.051 62.070 62.100 0.035 0.000 1.161 6 T CB -0.186 68.680 68.868 -0.003 0.000 0.885 6 T HN 0.826 nan 8.240 nan 0.000 0.534 7 A N 3.905 126.816 122.820 0.152 0.000 2.597 7 A HA 0.639 4.959 4.320 -0.000 0.000 0.292 7 A C -1.026 176.716 177.584 0.263 0.000 1.057 7 A CA -0.873 51.298 52.037 0.223 0.000 0.674 7 A CB 0.879 20.117 19.000 0.398 0.000 1.278 7 A HN 0.675 nan 8.150 nan 0.000 0.416 8 L N 0.199 121.560 121.223 0.230 0.000 2.468 8 L HA 0.696 5.036 4.340 -0.000 0.000 0.254 8 L C -0.562 176.448 176.870 0.234 0.000 1.171 8 L CA -0.802 54.195 54.840 0.262 0.000 0.809 8 L CB 1.386 43.541 42.059 0.161 0.000 1.155 8 L HN 0.447 nan 8.230 nan 0.000 0.473 9 V N 0.598 120.656 119.914 0.241 0.000 2.555 9 V HA 0.172 4.292 4.120 -0.000 0.000 0.283 9 V C -0.852 175.470 176.094 0.381 0.000 1.020 9 V CA -0.515 61.934 62.300 0.247 0.000 0.883 9 V CB 1.507 33.404 31.823 0.123 0.000 1.030 9 V HN 0.769 nan 8.190 nan 0.000 0.448 10 C N 3.415 122.873 119.300 0.263 0.000 2.273 10 C HA 0.503 4.963 4.460 -0.000 0.000 0.328 10 C C 0.228 175.386 174.990 0.279 0.000 1.275 10 C CA -0.387 58.783 59.018 0.253 0.000 1.704 10 C CB 0.816 28.630 27.740 0.124 0.000 2.326 10 C HN 0.913 nan 8.230 nan 0.000 0.517 11 D N 3.847 124.466 120.400 0.365 0.000 2.456 11 D HA 0.159 4.799 4.640 -0.000 0.000 0.219 11 D C 0.092 176.516 176.300 0.207 0.000 1.126 11 D CA -0.019 54.164 54.000 0.304 0.000 0.890 11 D CB 0.112 41.167 40.800 0.426 0.000 1.025 11 D HN 0.457 nan 8.370 nan 0.000 0.511 12 N N 2.020 120.831 118.700 0.186 0.000 2.479 12 N HA 0.553 5.293 4.740 -0.000 0.000 0.257 12 N C 0.324 175.893 175.510 0.099 0.000 1.232 12 N CA 0.191 53.337 53.050 0.159 0.000 0.920 12 N CB 1.489 40.089 38.487 0.189 0.000 1.105 12 N HN 0.551 nan 8.380 nan 0.000 0.444 13 G N -1.556 107.269 108.800 0.042 0.000 2.387 13 G HA2 0.264 4.223 3.960 -0.000 0.000 0.294 13 G HA3 0.264 4.223 3.960 -0.000 0.000 0.294 13 G C -0.301 174.570 174.900 -0.049 0.000 1.509 13 G CA -0.448 44.659 45.100 0.011 0.000 0.806 13 G HN 0.400 nan 8.290 nan 0.000 0.546 14 S N -0.950 114.706 115.700 -0.075 0.000 2.539 14 S HA 0.387 4.857 4.470 -0.000 0.000 0.221 14 S C 1.491 176.000 174.600 -0.152 0.000 0.987 14 S CA 0.997 59.121 58.200 -0.126 0.000 0.929 14 S CB 1.105 64.221 63.200 -0.140 0.000 0.832 14 S HN 1.256 nan 8.310 nan 0.000 0.492 15 G N 1.718 110.452 108.800 -0.110 0.000 2.710 15 G HA2 0.512 4.472 3.960 -0.000 0.000 0.215 15 G HA3 0.512 4.472 3.960 -0.000 0.000 0.215 15 G C -0.118 174.744 174.900 -0.064 0.000 1.345 15 G CA -0.342 44.696 45.100 -0.104 0.000 0.812 15 G HN 0.378 nan 8.290 nan 0.000 0.606 16 L N 1.583 122.779 121.223 -0.046 0.000 2.381 16 L HA 0.531 4.871 4.340 -0.000 0.000 0.274 16 L C -0.877 175.967 176.870 -0.043 0.000 0.988 16 L CA -0.976 53.836 54.840 -0.046 0.000 0.824 16 L CB 2.622 44.682 42.059 0.002 0.000 1.263 16 L HN -0.108 nan 8.230 nan 0.000 0.410 17 V N 2.913 122.774 119.914 -0.088 0.000 2.530 17 V HA 0.243 4.363 4.120 -0.000 0.000 0.282 17 V C 0.124 176.228 176.094 0.018 0.000 1.048 17 V CA -0.445 61.836 62.300 -0.032 0.000 0.997 17 V CB 1.015 32.781 31.823 -0.095 0.000 0.987 17 V HN 0.671 nan 8.190 nan 0.000 0.477 18 K N 4.128 124.501 120.400 -0.045 0.000 2.358 18 K HA 0.832 5.152 4.320 -0.000 0.000 0.260 18 K C -0.417 175.928 176.600 -0.426 0.000 0.956 18 K CA -0.268 55.833 56.287 -0.311 0.000 0.834 18 K CB 2.166 34.512 32.500 -0.257 0.000 1.102 18 K HN 0.808 nan 8.250 nan 0.000 0.431 19 A N 1.794 124.230 122.820 -0.641 0.000 2.564 19 A HA 0.965 5.285 4.320 -0.000 0.000 0.288 19 A C -0.396 176.838 177.584 -0.583 0.000 1.164 19 A CA -0.176 51.651 52.037 -0.350 0.000 0.712 19 A CB 1.894 20.842 19.000 -0.087 0.000 1.303 19 A HN 0.786 nan 8.150 nan 0.000 0.418 20 G N -1.536 107.133 108.800 -0.219 0.000 2.564 20 G HA2 0.502 4.462 3.960 -0.000 0.000 0.139 20 G HA3 0.502 4.462 3.960 -0.000 0.000 0.139 20 G C -0.864 173.648 174.900 -0.647 0.000 1.147 20 G CA 0.065 44.806 45.100 -0.598 0.000 1.031 20 G HN 0.973 nan 8.290 nan 0.000 0.482 21 F N 0.127 120.309 119.950 0.386 0.000 3.233 21 F HA 0.845 5.372 4.527 -0.000 0.000 0.324 21 F C 0.785 176.667 175.800 0.137 0.000 1.443 21 F CA -0.469 57.653 58.000 0.204 0.000 1.043 21 F CB 0.531 39.594 39.000 0.105 0.000 1.662 21 F HN 0.705 nan 8.300 nan 0.000 0.447 22 A N -0.427 122.561 122.820 0.278 0.000 2.295 22 A HA 0.574 4.894 4.320 -0.000 0.000 0.318 22 A C 0.674 178.293 177.584 0.057 0.000 1.134 22 A CA 0.077 52.170 52.037 0.093 0.000 0.827 22 A CB 0.197 19.250 19.000 0.088 0.000 1.136 22 A HN 1.587 nan 8.150 nan 0.000 0.493 23 G N 0.289 109.069 108.800 -0.034 0.000 2.175 23 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.244 23 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.244 23 G C 0.151 175.041 174.900 -0.017 0.000 0.982 23 G CA 0.489 45.575 45.100 -0.025 0.000 0.641 23 G HN 0.859 nan 8.290 nan 0.000 0.527 24 D N -0.934 119.451 120.400 -0.026 0.000 2.530 24 D HA 0.514 5.154 4.640 -0.000 0.000 0.282 24 D C 0.582 176.912 176.300 0.051 0.000 1.204 24 D CA -0.073 53.966 54.000 0.066 0.000 1.093 24 D CB 1.391 42.339 40.800 0.247 0.000 1.154 24 D HN 0.001 nan 8.370 nan 0.000 0.593 25 D N -1.462 119.030 120.400 0.154 0.000 3.045 25 D HA 0.221 4.861 4.640 -0.000 0.000 0.196 25 D C -0.435 176.008 176.300 0.240 0.000 1.520 25 D CA -0.035 54.065 54.000 0.167 0.000 1.466 25 D CB 0.541 41.417 40.800 0.128 0.000 1.152 25 D HN 0.343 nan 8.370 nan 0.000 0.254 26 A N 1.929 124.812 122.820 0.105 0.000 2.322 26 A HA 0.543 4.863 4.320 -0.000 0.000 0.269 26 A C -2.402 174.969 177.584 -0.355 0.000 1.094 26 A CA -0.858 51.026 52.037 -0.256 0.000 0.807 26 A CB 0.389 19.326 19.000 -0.106 0.000 1.047 26 A HN 0.118 nan 8.150 nan 0.000 0.487 27 P HA 0.160 nan 4.420 nan 0.000 0.275 27 P C 0.397 177.284 177.300 -0.688 0.000 1.227 27 P CA -0.413 62.058 63.100 -1.048 0.000 0.781 27 P CB 0.940 32.038 31.700 -1.002 0.000 0.906 28 R N 2.444 122.487 120.500 -0.762 0.000 2.062 28 R HA 0.035 4.375 4.340 -0.000 0.000 0.231 28 R C 0.578 176.651 176.300 -0.378 0.000 1.136 28 R CA 1.148 56.984 56.100 -0.440 0.000 0.948 28 R CB -0.794 29.223 30.300 -0.472 0.000 0.845 28 R HN 0.630 nan 8.270 nan 0.000 0.430 29 A N 1.097 123.637 122.820 -0.465 0.000 2.260 29 A HA 0.521 4.841 4.320 -0.000 0.000 0.314 29 A C -0.755 176.688 177.584 -0.235 0.000 1.257 29 A CA -0.557 51.294 52.037 -0.309 0.000 0.871 29 A CB 1.094 19.922 19.000 -0.286 0.000 1.166 29 A HN 0.076 nan 8.150 nan 0.000 0.522 30 V N 1.016 120.874 119.914 -0.094 0.000 2.532 30 V HA 0.796 4.916 4.120 -0.000 0.000 0.294 30 V C -1.113 175.093 176.094 0.186 0.000 1.036 30 V CA -0.748 61.568 62.300 0.026 0.000 0.876 30 V CB 0.315 32.107 31.823 -0.052 0.000 1.012 30 V HN 1.131 nan 8.190 nan 0.000 0.432 31 F N 3.954 123.856 119.950 -0.079 0.000 2.591 31 F HA 1.042 5.569 4.527 -0.000 0.000 0.309 31 F C -3.163 172.601 175.800 -0.059 0.000 1.098 31 F CA -3.241 54.716 58.000 -0.073 0.000 0.937 31 F CB 1.737 40.680 39.000 -0.095 0.000 1.250 31 F HN 0.376 nan 8.300 nan 0.000 0.447 32 P HA 0.189 nan 4.420 nan 0.000 0.274 32 P C -0.604 176.465 177.300 -0.385 0.000 1.246 32 P CA -0.346 62.658 63.100 -0.160 0.000 0.795 32 P CB 1.161 32.856 31.700 -0.008 0.000 1.006 33 S N 1.035 116.597 115.700 -0.230 0.000 3.700 33 S HA 0.378 4.848 4.470 -0.000 0.000 0.192 33 S C 0.425 174.795 174.600 -0.383 0.000 1.430 33 S CA -0.481 57.503 58.200 -0.360 0.000 0.999 33 S CB -1.336 61.760 63.200 -0.174 0.000 1.411 33 S HN 0.317 nan 8.310 nan 0.000 0.491 34 I N -1.581 118.710 120.570 -0.465 0.000 2.607 34 I HA 0.754 4.924 4.170 -0.000 0.000 0.290 34 I C -0.943 175.018 176.117 -0.260 0.000 1.129 34 I CA -1.119 59.896 61.300 -0.475 0.000 1.042 34 I CB 1.737 39.333 38.000 -0.673 0.000 1.242 34 I HN -0.089 nan 8.210 nan 0.000 0.421 35 V N 3.349 123.147 119.914 -0.194 0.000 3.113 35 V HA 0.981 5.101 4.120 -0.000 0.000 0.316 35 V C 0.281 176.314 176.094 -0.101 0.000 1.125 35 V CA -0.509 61.727 62.300 -0.106 0.000 1.026 35 V CB 2.116 33.896 31.823 -0.072 0.000 1.080 35 V HN 1.061 nan 8.190 nan 0.000 0.444 36 G N 0.620 109.384 108.800 -0.059 0.000 2.734 36 G HA2 0.545 4.505 3.960 -0.000 0.000 0.293 36 G HA3 0.545 4.505 3.960 -0.000 0.000 0.293 36 G C -1.436 173.438 174.900 -0.043 0.000 1.422 36 G CA -0.889 44.181 45.100 -0.049 0.000 1.177 36 G HN 0.458 nan 8.290 nan 0.000 0.565 37 R N 3.010 123.488 120.500 -0.037 0.000 2.345 37 R HA 0.325 4.665 4.340 -0.000 0.000 0.331 37 R C -1.833 174.449 176.300 -0.029 0.000 1.067 37 R CA -1.398 54.679 56.100 -0.037 0.000 0.962 37 R CB 0.404 30.690 30.300 -0.024 0.000 0.987 37 R HN 0.351 nan 8.270 nan 0.000 0.451 38 P HA 0.126 nan 4.420 nan 0.000 0.274 38 P C -0.495 176.801 177.300 -0.007 0.000 1.246 38 P CA -0.235 62.851 63.100 -0.023 0.000 0.795 38 P CB 1.449 33.116 31.700 -0.055 0.000 1.006 39 R N 0.461 120.975 120.500 0.024 0.000 2.342 39 R HA 0.134 4.474 4.340 -0.000 0.000 0.179 39 R C 0.404 176.757 176.300 0.089 0.000 0.989 39 R CA 0.844 56.975 56.100 0.050 0.000 1.125 39 R CB -1.076 29.263 30.300 0.065 0.000 1.211 39 R HN 0.562 nan 8.270 nan 0.000 0.568 40 H N 0.539 119.606 119.070 -0.005 0.000 2.482 40 H HA 0.355 4.911 4.556 -0.000 0.000 0.344 40 H C 0.215 175.541 175.328 -0.003 0.000 1.151 40 H CA -0.189 55.857 56.048 -0.002 0.000 1.300 40 H CB 1.743 31.506 29.762 0.002 0.000 1.494 40 H HN 0.114 nan 8.280 nan 0.000 0.542 41 Q N 2.814 122.528 119.800 -0.143 0.000 1.838 41 Q HA 0.149 4.489 4.340 -0.000 0.000 0.242 41 Q C 1.909 177.604 176.000 -0.507 0.000 0.966 41 Q CA 1.647 57.316 55.803 -0.223 0.000 0.870 41 Q CB -0.969 27.753 28.738 -0.026 0.000 0.911 41 Q HN 1.017 nan 8.270 nan 0.000 0.434 42 G N 0.223 108.752 108.800 -0.451 0.000 3.903 42 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.260 42 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.260 42 G C 0.986 175.722 174.900 -0.273 0.000 0.882 42 G CA 2.425 47.344 45.100 -0.302 0.000 0.749 42 G HN 0.516 nan 8.290 nan 0.000 1.415 43 V N 0.977 120.730 119.914 -0.269 0.000 3.623 43 V HA 0.236 4.356 4.120 -0.000 0.000 0.274 43 V C 1.914 177.943 176.094 -0.108 0.000 1.244 43 V CA 2.054 64.297 62.300 -0.094 0.000 1.182 43 V CB -0.383 31.463 31.823 0.039 0.000 0.925 43 V HN 0.640 nan 8.190 nan 0.000 0.462 44 M N -0.877 118.609 119.600 -0.190 0.000 2.879 44 M HA 0.115 4.595 4.480 -0.000 0.000 0.241 44 M C 1.870 178.114 176.300 -0.092 0.000 1.523 44 M CA 1.024 56.256 55.300 -0.113 0.000 1.195 44 M CB 0.338 32.864 32.600 -0.124 0.000 1.277 44 M HN 0.031 nan 8.290 nan 0.000 0.557 45 V N 1.746 121.586 119.914 -0.124 0.000 2.219 45 V HA -0.246 3.874 4.120 -0.000 0.000 0.248 45 V C 2.661 178.719 176.094 -0.059 0.000 1.053 45 V CA 2.544 64.793 62.300 -0.085 0.000 1.009 45 V CB -1.933 29.832 31.823 -0.096 0.000 0.636 45 V HN 0.774 nan 8.190 nan 0.000 0.445 46 G N -0.400 108.361 108.800 -0.065 0.000 2.661 46 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.224 46 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.224 46 G C 1.039 175.926 174.900 -0.022 0.000 1.114 46 G CA 1.746 46.823 45.100 -0.038 0.000 0.751 46 G HN 0.485 nan 8.290 nan 0.000 0.609 47 M N -0.255 119.331 119.600 -0.023 0.000 2.747 47 M HA 0.368 4.848 4.480 -0.000 0.000 0.402 47 M C 1.206 177.507 176.300 0.001 0.000 1.238 47 M CA 0.543 55.839 55.300 -0.007 0.000 0.877 47 M CB 0.897 33.496 32.600 -0.002 0.000 1.424 47 M HN 0.319 nan 8.290 nan 0.000 0.511 48 G N -0.886 107.913 108.800 -0.003 0.000 4.062 48 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.171 48 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.171 48 G C 0.668 175.571 174.900 0.005 0.000 0.858 48 G CA 0.554 45.660 45.100 0.010 0.000 0.924 48 G HN 0.119 nan 8.290 nan 0.000 0.359 49 Q N -0.548 119.246 119.800 -0.010 0.000 3.303 49 Q HA -0.211 4.129 4.340 -0.000 0.000 0.206 49 Q C 0.584 176.571 176.000 -0.023 0.000 2.771 49 Q CA 2.308 58.102 55.803 -0.015 0.000 0.261 49 Q CB -1.160 27.574 28.738 -0.007 0.000 0.203 49 Q HN 0.588 nan 8.270 nan 0.000 0.468 50 K N 1.434 121.826 120.400 -0.014 0.000 2.095 50 K HA 0.383 4.703 4.320 -0.000 0.000 0.252 50 K C -0.484 176.060 176.600 -0.093 0.000 0.977 50 K CA 0.067 56.336 56.287 -0.029 0.000 0.900 50 K CB 0.769 33.273 32.500 0.007 0.000 1.060 50 K HN 0.292 nan 8.250 nan 0.000 0.449 51 D N -0.417 119.892 120.400 -0.151 0.000 10.438 51 D HA -0.161 4.479 4.640 -0.000 0.000 0.353 51 D C -1.177 174.872 176.300 -0.418 0.000 3.090 51 D CA 0.096 53.898 54.000 -0.330 0.000 2.541 51 D CB -0.576 39.864 40.800 -0.600 0.000 1.239 51 D HN 0.462 nan 8.370 nan 0.000 0.972 52 S N 0.292 115.646 115.700 -0.576 0.000 2.511 52 S HA 0.439 4.909 4.470 -0.000 0.000 0.283 52 S C -1.663 172.710 174.600 -0.378 0.000 1.078 52 S CA -0.740 57.190 58.200 -0.450 0.000 0.994 52 S CB -0.029 63.051 63.200 -0.200 0.000 1.171 52 S HN 0.393 nan 8.310 nan 0.000 0.444 53 Y N 2.208 122.497 120.300 -0.019 0.000 2.374 53 Y HA 0.716 5.266 4.550 -0.000 0.000 0.322 53 Y C 0.619 176.487 175.900 -0.052 0.000 1.275 53 Y CA -0.930 57.156 58.100 -0.024 0.000 1.307 53 Y CB 1.024 39.467 38.460 -0.027 0.000 1.282 53 Y HN 0.396 nan 8.280 nan 0.000 0.509 54 V N 0.675 120.663 119.914 0.123 0.000 2.769 54 V HA 0.444 4.564 4.120 -0.000 0.000 0.312 54 V C 0.876 176.928 176.094 -0.071 0.000 1.061 54 V CA -0.234 62.041 62.300 -0.042 0.000 0.931 54 V CB 1.050 32.765 31.823 -0.181 0.000 1.010 54 V HN 1.084 nan 8.190 nan 0.000 0.433 55 G N 2.973 111.736 108.800 -0.062 0.000 3.234 55 G HA2 -0.425 3.535 3.960 -0.000 0.000 0.328 55 G HA3 -0.425 3.535 3.960 -0.000 0.000 0.328 55 G C 0.850 175.758 174.900 0.014 0.000 1.548 55 G CA 1.779 46.886 45.100 0.011 0.000 1.655 55 G HN 0.761 nan 8.290 nan 0.000 1.022 56 D N 0.378 120.800 120.400 0.037 0.000 2.240 56 D HA -0.068 4.572 4.640 -0.000 0.000 0.204 56 D C 2.296 178.583 176.300 -0.022 0.000 1.018 56 D CA 1.720 55.733 54.000 0.022 0.000 0.887 56 D CB -0.587 40.237 40.800 0.040 0.000 1.087 56 D HN 0.504 nan 8.370 nan 0.000 0.464 57 E N 0.033 120.212 120.200 -0.036 0.000 2.268 57 E HA -0.003 4.347 4.350 -0.000 0.000 0.195 57 E C 1.615 178.099 176.600 -0.194 0.000 0.995 57 E CA 0.848 57.177 56.400 -0.118 0.000 0.836 57 E CB -0.320 29.305 29.700 -0.126 0.000 0.763 57 E HN 0.251 nan 8.360 nan 0.000 0.491 58 A N 0.193 122.954 122.820 -0.099 0.000 2.178 58 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 58 A C 2.038 179.572 177.584 -0.084 0.000 1.157 58 A CA 1.326 53.317 52.037 -0.076 0.000 0.689 58 A CB -0.469 18.513 19.000 -0.030 0.000 0.787 58 A HN 0.352 nan 8.150 nan 0.000 0.465 59 Q N -0.693 119.063 119.800 -0.073 0.000 2.167 59 Q HA -0.110 4.230 4.340 -0.000 0.000 0.202 59 Q C 2.238 178.198 176.000 -0.066 0.000 0.970 59 Q CA 1.488 57.258 55.803 -0.055 0.000 0.855 59 Q CB -0.078 28.640 28.738 -0.032 0.000 0.911 59 Q HN 0.684 nan 8.270 nan 0.000 0.438 60 S N 0.253 115.892 115.700 -0.102 0.000 2.288 60 S HA 0.010 4.480 4.470 -0.000 0.000 0.198 60 S C 0.221 174.740 174.600 -0.135 0.000 1.021 60 S CA 0.427 58.559 58.200 -0.114 0.000 0.973 60 S CB 0.074 63.193 63.200 -0.136 0.000 0.946 60 S HN 0.186 nan 8.310 nan 0.000 0.470 61 K N 2.183 122.435 120.400 -0.247 0.000 2.187 61 K HA 0.215 4.535 4.320 -0.000 0.000 0.242 61 K C 0.737 177.292 176.600 -0.075 0.000 1.179 61 K CA -0.211 55.952 56.287 -0.205 0.000 1.097 61 K CB 0.303 32.600 32.500 -0.337 0.000 1.634 61 K HN 0.464 nan 8.250 nan 0.000 0.335 62 R N -0.210 120.280 120.500 -0.017 0.000 2.287 62 R HA 0.080 4.420 4.340 -0.000 0.000 0.197 62 R C 1.357 177.682 176.300 0.041 0.000 0.900 62 R CA 0.050 56.166 56.100 0.025 0.000 1.052 62 R CB -0.027 30.268 30.300 -0.008 0.000 1.117 62 R HN 0.289 nan 8.270 nan 0.000 0.568 63 G N 2.456 111.276 108.800 0.034 0.000 3.337 63 G HA2 0.144 4.104 3.960 -0.000 0.000 0.226 63 G HA3 0.144 4.104 3.960 -0.000 0.000 0.226 63 G C 0.815 175.748 174.900 0.054 0.000 1.295 63 G CA 0.302 45.426 45.100 0.040 0.000 1.427 63 G HN 0.574 nan 8.290 nan 0.000 0.535 64 I N -4.601 116.012 120.570 0.072 0.000 4.670 64 I HA 0.443 4.613 4.170 -0.000 0.000 0.339 64 I C 0.471 176.628 176.117 0.067 0.000 1.310 64 I CA -0.296 61.050 61.300 0.077 0.000 1.288 64 I CB 0.156 38.216 38.000 0.099 0.000 1.427 64 I HN -0.122 nan 8.210 nan 0.000 0.494 65 L N 0.664 121.926 121.223 0.065 0.000 2.874 65 L HA 0.571 4.911 4.340 -0.000 0.000 0.229 65 L C -0.073 176.809 176.870 0.019 0.000 1.200 65 L CA -0.679 54.185 54.840 0.040 0.000 0.976 65 L CB 1.039 43.130 42.059 0.054 0.000 1.887 65 L HN -0.007 nan 8.230 nan 0.000 0.543 66 T N 2.126 116.681 114.554 0.001 0.000 2.963 66 T HA 0.377 4.727 4.350 -0.000 0.000 0.343 66 T C -0.495 174.193 174.700 -0.020 0.000 1.146 66 T CA -0.361 61.737 62.100 -0.003 0.000 1.016 66 T CB 0.404 69.269 68.868 -0.004 0.000 1.046 66 T HN 0.040 nan 8.240 nan 0.000 0.496 67 L N 4.895 126.106 121.223 -0.020 0.000 2.283 67 L HA 0.462 4.802 4.340 -0.000 0.000 0.287 67 L C 0.303 177.151 176.870 -0.036 0.000 1.073 67 L CA 0.417 55.224 54.840 -0.056 0.000 0.822 67 L CB 0.025 42.050 42.059 -0.057 0.000 1.186 67 L HN 0.304 nan 8.230 nan 0.000 0.436 68 K N 3.092 123.455 120.400 -0.063 0.000 2.433 68 K HA 0.519 4.839 4.320 -0.000 0.000 0.252 68 K C -1.168 175.403 176.600 -0.049 0.000 1.015 68 K CA -0.761 55.532 56.287 0.009 0.000 0.860 68 K CB 2.116 34.626 32.500 0.017 0.000 1.359 68 K HN 0.127 nan 8.250 nan 0.000 0.452 69 Y N 0.224 120.475 120.300 -0.082 0.000 2.631 69 Y HA 0.389 4.939 4.550 -0.000 0.000 0.328 69 Y C -1.257 174.570 175.900 -0.121 0.000 1.118 69 Y CA -1.230 56.799 58.100 -0.118 0.000 1.206 69 Y CB 1.046 39.428 38.460 -0.129 0.000 1.337 69 Y HN 0.436 nan 8.280 nan 0.000 0.515 70 P HA 0.245 nan 4.420 nan 0.000 0.306 70 P C -0.552 176.673 177.300 -0.126 0.000 1.274 70 P CA 0.499 63.560 63.100 -0.065 0.000 0.988 70 P CB 1.893 33.522 31.700 -0.119 0.000 1.520 71 I N 0.394 120.873 120.570 -0.152 0.000 2.404 71 I HA 0.399 4.569 4.170 -0.000 0.000 0.293 71 I C -0.572 175.451 176.117 -0.157 0.000 0.992 71 I CA -0.757 60.427 61.300 -0.193 0.000 1.149 71 I CB 2.139 39.992 38.000 -0.245 0.000 1.315 71 I HN -0.209 nan 8.210 nan 0.000 0.446 75 I N 2.391 122.933 120.570 -0.048 0.000 3.004 75 I HA 0.312 4.482 4.170 -0.000 0.000 0.287 75 I C 0.502 176.502 176.117 -0.194 0.000 1.144 75 I CA -0.163 61.100 61.300 -0.063 0.000 1.353 75 I CB 0.575 38.608 38.000 0.056 0.000 1.417 75 I HN 0.183 nan 8.210 nan 0.000 0.602 76 I N 2.045 122.332 120.570 -0.472 0.000 2.575 76 I HA 0.045 4.215 4.170 -0.000 0.000 0.285 76 I C 1.463 177.391 176.117 -0.315 0.000 1.085 76 I CA 0.387 61.289 61.300 -0.662 0.000 1.403 76 I CB 0.959 38.163 38.000 -1.326 0.000 1.409 76 I HN 0.679 nan 8.210 nan 0.000 0.557 77 T N 3.576 118.048 114.554 -0.137 0.000 2.967 77 T HA 0.151 4.501 4.350 -0.000 0.000 0.238 77 T C 0.786 175.588 174.700 0.169 0.000 1.024 77 T CA 0.405 62.529 62.100 0.041 0.000 1.234 77 T CB 0.062 68.933 68.868 0.005 0.000 0.931 77 T HN 0.540 nan 8.240 nan 0.000 0.417 78 N N 0.493 119.267 118.700 0.123 0.000 2.456 78 N HA 0.185 4.925 4.740 -0.000 0.000 0.288 78 N C -0.854 174.800 175.510 0.240 0.000 1.059 78 N CA -0.258 52.912 53.050 0.200 0.000 0.946 78 N CB 1.079 39.629 38.487 0.105 0.000 1.150 78 N HN 0.503 nan 8.380 nan 0.000 0.479 79 W N 0.502 121.808 121.300 0.009 0.000 3.239 79 W HA 0.093 4.753 4.660 -0.000 0.000 0.348 79 W C 1.311 177.825 176.519 -0.008 0.000 1.183 79 W CA -0.497 56.848 57.345 -0.000 0.000 1.819 79 W CB -0.171 29.345 29.460 0.094 0.000 1.091 79 W HN 0.571 nan 8.180 nan 0.000 0.629 80 D N -0.072 120.442 120.400 0.189 0.000 2.087 80 D HA -0.234 4.406 4.640 -0.000 0.000 0.192 80 D C 1.225 177.560 176.300 0.059 0.000 0.993 80 D CA 1.955 56.023 54.000 0.112 0.000 0.828 80 D CB -0.708 40.138 40.800 0.077 0.000 0.968 80 D HN -0.004 nan 8.370 nan 0.000 0.448 81 D N -0.791 119.608 120.400 -0.001 0.000 2.224 81 D HA -0.029 4.611 4.640 -0.000 0.000 0.205 81 D C 1.983 178.205 176.300 -0.130 0.000 0.965 81 D CA 0.381 54.350 54.000 -0.052 0.000 0.852 81 D CB -0.283 40.475 40.800 -0.070 0.000 0.947 81 D HN 0.146 nan 8.370 nan 0.000 0.494 82 M N 0.705 120.161 119.600 -0.239 0.000 2.159 82 M HA -0.127 4.353 4.480 -0.000 0.000 0.263 82 M C 1.814 177.871 176.300 -0.404 0.000 1.063 82 M CA 1.240 56.186 55.300 -0.591 0.000 1.110 82 M CB 0.008 32.070 32.600 -0.897 0.000 1.374 82 M HN -0.104 nan 8.290 nan 0.000 0.411 83 E N 0.796 121.049 120.200 0.088 0.000 2.023 83 E HA -0.287 4.062 4.350 -0.000 0.000 0.196 83 E C 1.749 178.624 176.600 0.458 0.000 1.003 83 E CA 2.095 58.789 56.400 0.489 0.000 0.809 83 E CB -0.234 29.681 29.700 0.359 0.000 0.755 83 E HN 0.722 nan 8.360 nan 0.000 0.449 84 K N 0.053 120.591 120.400 0.230 0.000 2.209 84 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 84 K C 2.306 179.035 176.600 0.215 0.000 1.048 84 K CA 1.194 57.590 56.287 0.182 0.000 0.940 84 K CB -0.345 32.191 32.500 0.059 0.000 0.729 84 K HN 0.157 nan 8.250 nan 0.000 0.451 85 I N 0.522 121.160 120.570 0.112 0.000 2.113 85 I HA -0.240 3.930 4.170 -0.000 0.000 0.238 85 I C 2.163 178.430 176.117 0.249 0.000 1.070 85 I CA 1.297 62.674 61.300 0.128 0.000 1.332 85 I CB -0.195 37.670 38.000 -0.225 0.000 1.044 85 I HN 0.301 nan 8.210 nan 0.000 0.402 86 W N 0.077 121.357 121.300 -0.032 0.000 2.402 86 W HA -0.172 4.488 4.660 -0.000 0.000 0.286 86 W C 2.586 178.560 176.519 -0.907 0.000 1.221 86 W CA 1.372 58.372 57.345 -0.574 0.000 1.257 86 W CB -1.398 27.711 29.460 -0.586 0.000 1.120 86 W HN 0.372 nan 8.180 nan 0.000 0.551 87 H N -1.527 117.504 119.070 -0.064 0.000 2.387 87 H HA -0.235 4.321 4.556 -0.000 0.000 0.299 87 H C 2.210 177.557 175.328 0.031 0.000 1.099 87 H CA 2.533 58.623 56.048 0.070 0.000 1.315 87 H CB -0.141 29.836 29.762 0.358 0.000 1.380 87 H HN 0.093 nan 8.280 nan 0.000 0.513 88 H N -0.999 118.164 119.070 0.154 0.000 2.333 88 H HA -0.073 4.483 4.556 -0.000 0.000 0.302 88 H C 2.140 177.314 175.328 -0.258 0.000 1.075 88 H CA 2.013 58.060 56.048 -0.001 0.000 1.348 88 H CB -0.083 29.665 29.762 -0.023 0.000 1.393 88 H HN 0.283 nan 8.280 nan 0.000 0.509 89 T N 0.756 115.175 114.554 -0.224 0.000 2.607 89 T HA -0.201 4.149 4.350 -0.000 0.000 0.267 89 T C 1.459 175.996 174.700 -0.272 0.000 1.049 89 T CA 1.846 63.743 62.100 -0.338 0.000 1.162 89 T CB -0.482 68.222 68.868 -0.272 0.000 0.863 89 T HN 0.153 nan 8.240 nan 0.000 0.424 90 F N 0.369 120.202 119.950 -0.194 0.000 2.009 90 F HA 0.065 4.592 4.527 -0.000 0.000 0.293 90 F C 2.276 177.997 175.800 -0.132 0.000 1.156 90 F CA 0.475 58.313 58.000 -0.270 0.000 1.168 90 F CB -1.494 37.112 39.000 -0.656 0.000 0.981 90 F HN 0.126 nan 8.300 nan 0.000 0.475 91 Y N 0.840 121.178 120.300 0.063 0.000 2.561 91 Y HA -0.025 4.525 4.550 -0.000 0.000 0.291 91 Y C 1.980 177.841 175.900 -0.064 0.000 1.141 91 Y CA 0.525 58.619 58.100 -0.009 0.000 1.303 91 Y CB -0.953 37.452 38.460 -0.093 0.000 1.015 91 Y HN 0.311 nan 8.280 nan 0.000 0.547 92 N N -1.179 117.501 118.700 -0.033 0.000 2.782 92 N HA -0.035 4.705 4.740 -0.000 0.000 0.244 92 N C 1.399 176.818 175.510 -0.152 0.000 1.029 92 N CA 0.393 53.365 53.050 -0.130 0.000 0.999 92 N CB -0.287 38.068 38.487 -0.220 0.000 1.634 92 N HN 0.205 nan 8.380 nan 0.000 0.478 93 E N 1.007 121.046 120.200 -0.268 0.000 2.072 93 E HA 0.056 4.406 4.350 -0.000 0.000 0.191 93 E C 2.085 178.631 176.600 -0.090 0.000 0.985 93 E CA 0.853 57.139 56.400 -0.190 0.000 0.801 93 E CB 0.124 29.661 29.700 -0.271 0.000 0.750 93 E HN 0.326 nan 8.360 nan 0.000 0.452 94 L N -0.611 120.586 121.223 -0.044 0.000 2.162 94 L HA -0.019 4.321 4.340 -0.000 0.000 0.205 94 L C 2.060 179.048 176.870 0.196 0.000 1.086 94 L CA 0.440 55.350 54.840 0.117 0.000 0.778 94 L CB 0.018 42.177 42.059 0.167 0.000 0.928 94 L HN 0.207 nan 8.230 nan 0.000 0.446 95 R N -0.712 119.864 120.500 0.126 0.000 1.589 95 R HA -0.171 4.169 4.340 -0.000 0.000 0.101 95 R C 0.518 176.927 176.300 0.183 0.000 0.919 95 R CA 1.334 57.507 56.100 0.120 0.000 1.931 95 R CB -1.687 28.658 30.300 0.074 0.000 0.508 95 R HN 0.201 nan 8.270 nan 0.000 0.699 96 V N 1.008 121.030 119.914 0.179 0.000 2.928 96 V HA 0.491 4.611 4.120 -0.000 0.000 0.307 96 V C 0.792 177.025 176.094 0.231 0.000 1.105 96 V CA 0.485 62.883 62.300 0.164 0.000 1.223 96 V CB 0.724 32.583 31.823 0.060 0.000 0.930 96 V HN 0.478 nan 8.190 nan 0.000 0.499 97 A N 4.979 127.948 122.820 0.248 0.000 2.304 97 A HA 0.767 5.087 4.320 -0.000 0.000 0.301 97 A C -1.072 176.541 177.584 0.049 0.000 1.132 97 A CA -1.620 50.571 52.037 0.256 0.000 0.819 97 A CB 0.932 20.110 19.000 0.295 0.000 1.094 97 A HN 0.842 nan 8.150 nan 0.000 0.492 98 P HA 0.035 nan 4.420 nan 0.000 0.255 98 P C 0.519 177.717 177.300 -0.170 0.000 1.248 98 P CA 0.412 63.339 63.100 -0.288 0.000 0.807 98 P CB 0.365 31.645 31.700 -0.700 0.000 1.150 99 E N 0.572 120.721 120.200 -0.085 0.000 2.085 99 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 99 E C 1.838 178.328 176.600 -0.183 0.000 0.994 99 E CA 0.944 57.296 56.400 -0.080 0.000 0.801 99 E CB -0.088 29.608 29.700 -0.007 0.000 0.743 99 E HN 0.248 nan 8.360 nan 0.000 0.453 100 E N -0.005 119.970 120.200 -0.374 0.000 2.415 100 E HA -0.014 4.336 4.350 -0.000 0.000 0.197 100 E C -0.095 176.240 176.600 -0.442 0.000 1.007 100 E CA 0.373 56.445 56.400 -0.547 0.000 0.890 100 E CB 0.492 29.628 29.700 -0.939 0.000 0.891 100 E HN 0.222 nan 8.360 nan 0.000 0.496 101 H N 0.157 119.133 119.070 -0.156 0.000 2.538 101 H HA 0.384 4.940 4.556 -0.000 0.000 0.353 101 H C -2.224 172.943 175.328 -0.268 0.000 1.109 101 H CA -2.510 53.430 56.048 -0.179 0.000 1.192 101 H CB 1.374 31.059 29.762 -0.129 0.000 1.555 101 H HN -0.062 nan 8.280 nan 0.000 0.518 102 P HA 0.051 nan 4.420 nan 0.000 0.270 102 P C -0.372 176.769 177.300 -0.264 0.000 1.221 102 P CA 0.189 62.949 63.100 -0.567 0.000 0.788 102 P CB 0.609 31.801 31.700 -0.847 0.000 0.904 103 T N 1.410 115.834 114.554 -0.217 0.000 3.483 103 T HA 0.338 4.688 4.350 -0.000 0.000 0.329 103 T C -0.887 173.963 174.700 0.250 0.000 1.014 103 T CA -0.341 61.782 62.100 0.038 0.000 1.056 103 T CB 0.537 69.314 68.868 -0.152 0.000 1.090 103 T HN 0.135 nan 8.240 nan 0.000 0.460 104 L N 4.072 125.452 121.223 0.263 0.000 2.343 104 L HA 0.782 5.122 4.340 -0.000 0.000 0.275 104 L C -1.232 175.717 176.870 0.132 0.000 1.056 104 L CA -0.531 54.439 54.840 0.217 0.000 0.804 104 L CB 0.893 43.088 42.059 0.227 0.000 1.203 104 L HN 0.636 nan 8.230 nan 0.000 0.440 105 L N 2.639 123.923 121.223 0.101 0.000 2.354 105 L HA 0.595 4.935 4.340 -0.000 0.000 0.269 105 L C -0.090 176.834 176.870 0.090 0.000 1.005 105 L CA -0.679 54.204 54.840 0.073 0.000 0.819 105 L CB 2.400 44.469 42.059 0.017 0.000 1.311 105 L HN 0.788 nan 8.230 nan 0.000 0.423 106 T N -0.710 113.906 114.554 0.104 0.000 2.918 106 T HA 0.639 4.989 4.350 -0.000 0.000 0.283 106 T C -0.527 174.224 174.700 0.085 0.000 1.001 106 T CA -0.544 61.614 62.100 0.097 0.000 1.041 106 T CB 1.675 70.612 68.868 0.114 0.000 1.028 106 T HN 0.759 nan 8.240 nan 0.000 0.511 107 E N 0.183 120.427 120.200 0.073 0.000 2.437 107 E HA 0.593 4.943 4.350 -0.000 0.000 0.280 107 E C -0.981 175.666 176.600 0.079 0.000 1.044 107 E CA -1.616 54.831 56.400 0.078 0.000 0.826 107 E CB 1.108 30.844 29.700 0.060 0.000 1.358 107 E HN 0.857 nan 8.360 nan 0.000 0.459 108 A N 1.468 124.362 122.820 0.123 0.000 2.466 108 A HA 0.368 4.688 4.320 -0.000 0.000 0.238 108 A C -2.045 175.582 177.584 0.072 0.000 1.074 108 A CA -1.009 51.140 52.037 0.187 0.000 0.774 108 A CB -0.458 18.716 19.000 0.290 0.000 1.015 108 A HN 0.495 nan 8.150 nan 0.000 0.498 109 P HA 0.321 nan 4.420 nan 0.000 0.269 109 P C -0.431 176.888 177.300 0.033 0.000 1.263 109 P CA 0.320 63.412 63.100 -0.014 0.000 0.813 109 P CB 0.200 31.855 31.700 -0.075 0.000 0.868 110 L N 2.416 123.656 121.223 0.028 0.000 0.591 110 L HA -0.160 4.180 4.340 -0.000 0.000 0.356 110 L C -1.347 175.548 176.870 0.042 0.000 1.004 110 L CA 0.634 55.491 54.840 0.028 0.000 1.223 110 L CB -0.720 41.356 42.059 0.028 0.000 0.054 110 L HN 0.565 nan 8.230 nan 0.000 0.096 111 N N 3.252 121.970 118.700 0.030 0.000 2.629 111 N HA 0.738 5.478 4.740 -0.000 0.000 0.279 111 N C -2.708 172.835 175.510 0.055 0.000 1.344 111 N CA -0.718 52.362 53.050 0.050 0.000 0.789 111 N CB 2.089 40.603 38.487 0.045 0.000 1.508 111 N HN 0.643 nan 8.380 nan 0.000 0.516 112 P HA 0.288 nan 4.420 nan 0.000 0.279 112 P C 0.104 177.487 177.300 0.140 0.000 1.276 112 P CA -0.242 62.922 63.100 0.107 0.000 0.801 112 P CB 1.643 33.416 31.700 0.121 0.000 1.127 113 K N 0.072 120.584 120.400 0.187 0.000 1.975 113 K HA -0.028 4.292 4.320 -0.000 0.000 0.210 113 K C 2.055 178.806 176.600 0.251 0.000 1.041 113 K CA 1.581 58.051 56.287 0.305 0.000 0.942 113 K CB -0.953 31.675 32.500 0.214 0.000 0.729 113 K HN 0.436 nan 8.250 nan 0.000 0.439 114 A N 2.121 125.034 122.820 0.155 0.000 1.840 114 A HA -0.107 4.213 4.320 -0.000 0.000 0.214 114 A C 1.884 179.542 177.584 0.124 0.000 1.198 114 A CA 1.348 53.455 52.037 0.116 0.000 0.608 114 A CB -0.540 18.507 19.000 0.078 0.000 0.839 114 A HN 0.246 nan 8.150 nan 0.000 0.443 115 N N -0.894 117.895 118.700 0.148 0.000 2.521 115 N HA -0.004 4.736 4.740 -0.000 0.000 0.188 115 N C 1.497 177.155 175.510 0.247 0.000 1.146 115 N CA 0.114 53.272 53.050 0.181 0.000 0.893 115 N CB -0.037 38.625 38.487 0.292 0.000 0.975 115 N HN 0.283 nan 8.380 nan 0.000 0.451 116 R N 0.943 121.569 120.500 0.210 0.000 2.189 116 R HA 0.102 4.442 4.340 -0.000 0.000 0.203 116 R C 1.365 177.771 176.300 0.178 0.000 1.012 116 R CA 0.261 56.477 56.100 0.193 0.000 1.015 116 R CB 0.252 30.634 30.300 0.137 0.000 0.938 116 R HN 0.336 nan 8.270 nan 0.000 0.472 117 E N 0.624 120.947 120.200 0.206 0.000 2.049 117 E HA -0.219 4.131 4.350 -0.000 0.000 0.198 117 E C 1.832 178.527 176.600 0.158 0.000 1.007 117 E CA 1.421 57.943 56.400 0.204 0.000 0.809 117 E CB 0.080 29.885 29.700 0.174 0.000 0.749 117 E HN 0.172 nan 8.360 nan 0.000 0.450 118 K N 0.263 120.715 120.400 0.087 0.000 2.097 118 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 118 K C 2.167 178.743 176.600 -0.040 0.000 1.049 118 K CA 0.935 57.210 56.287 -0.020 0.000 0.933 118 K CB -0.313 32.091 32.500 -0.160 0.000 0.717 118 K HN 0.188 nan 8.250 nan 0.000 0.442 119 M N 1.141 120.794 119.600 0.089 0.000 2.080 119 M HA -0.190 4.290 4.480 -0.000 0.000 0.260 119 M C 1.907 178.290 176.300 0.139 0.000 1.068 119 M CA 1.784 57.233 55.300 0.249 0.000 1.109 119 M CB -0.233 32.606 32.600 0.398 0.000 1.342 119 M HN 0.052 nan 8.290 nan 0.000 0.405 120 T N -0.289 114.329 114.554 0.106 0.000 2.777 120 T HA -0.230 4.120 4.350 -0.000 0.000 0.266 120 T C 1.596 176.345 174.700 0.082 0.000 1.040 120 T CA 1.747 63.874 62.100 0.044 0.000 1.141 120 T CB -0.294 68.665 68.868 0.153 0.000 0.868 120 T HN 0.562 nan 8.240 nan 0.000 0.444 121 Q N 0.433 120.353 119.800 0.200 0.000 2.050 121 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 121 Q C 2.310 178.390 176.000 0.133 0.000 0.980 121 Q CA 1.383 57.335 55.803 0.249 0.000 0.840 121 Q CB -0.377 28.513 28.738 0.253 0.000 0.898 121 Q HN 0.489 nan 8.270 nan 0.000 0.424 122 I N 0.061 120.668 120.570 0.061 0.000 2.248 122 I HA -0.321 3.849 4.170 -0.000 0.000 0.248 122 I C 2.041 178.226 176.117 0.113 0.000 1.107 122 I CA 0.869 62.212 61.300 0.072 0.000 1.373 122 I CB -0.031 38.036 38.000 0.112 0.000 1.055 122 I HN 0.432 nan 8.210 nan 0.000 0.418 123 M N -0.570 119.071 119.600 0.069 0.000 2.159 123 M HA -0.189 4.291 4.480 -0.000 0.000 0.263 123 M C 2.040 178.256 176.300 -0.140 0.000 1.063 123 M CA 1.850 57.139 55.300 -0.019 0.000 1.110 123 M CB -1.122 31.317 32.600 -0.267 0.000 1.374 123 M HN 0.111 nan 8.290 nan 0.000 0.411 124 F N 0.083 119.950 119.950 -0.138 0.000 2.293 124 F HA -0.056 4.471 4.527 -0.000 0.000 0.297 124 F C 2.159 177.909 175.800 -0.084 0.000 1.089 124 F CA 0.716 58.597 58.000 -0.198 0.000 1.377 124 F CB -0.559 38.122 39.000 -0.532 0.000 1.051 124 F HN 0.256 nan 8.300 nan 0.000 0.511 125 E N -0.133 120.122 120.200 0.092 0.000 1.987 125 E HA -0.140 4.210 4.350 -0.000 0.000 0.198 125 E C 2.124 178.667 176.600 -0.096 0.000 0.968 125 E CA 1.712 58.119 56.400 0.012 0.000 0.867 125 E CB -0.621 29.069 29.700 -0.017 0.000 0.819 125 E HN 0.109 nan 8.360 nan 0.000 0.516 126 T N 0.821 115.174 114.554 -0.335 0.000 2.788 126 T HA -0.121 4.229 4.350 -0.000 0.000 0.268 126 T C 1.309 175.833 174.700 -0.293 0.000 1.044 126 T CA 1.183 63.013 62.100 -0.451 0.000 1.139 126 T CB -0.207 68.150 68.868 -0.853 0.000 0.867 126 T HN 0.080 nan 8.240 nan 0.000 0.454 127 F N 1.075 121.093 119.950 0.113 0.000 2.727 127 F HA 0.332 4.859 4.527 -0.000 0.000 0.302 127 F C 1.274 177.057 175.800 -0.029 0.000 1.097 127 F CA -1.044 56.973 58.000 0.029 0.000 1.330 127 F CB -1.130 37.841 39.000 -0.049 0.000 1.084 127 F HN 0.167 nan 8.300 nan 0.000 0.578 128 N N -1.496 117.269 118.700 0.109 0.000 2.887 128 N HA -0.245 4.495 4.740 -0.000 0.000 0.219 128 N C -0.125 175.430 175.510 0.075 0.000 0.855 128 N CA 0.682 53.784 53.050 0.087 0.000 1.164 128 N CB -1.344 37.186 38.487 0.071 0.000 0.969 128 N HN -0.040 nan 8.380 nan 0.000 0.610 129 V N 1.780 121.690 119.914 -0.007 0.000 3.260 129 V HA -0.212 3.908 4.120 -0.000 0.000 0.271 129 V C -0.701 175.355 176.094 -0.064 0.000 1.548 129 V CA 1.191 63.422 62.300 -0.115 0.000 1.514 129 V CB -0.066 31.599 31.823 -0.262 0.000 0.806 129 V HN 0.327 nan 8.190 nan 0.000 0.400 130 P HA 0.152 nan 4.420 nan 0.000 0.226 130 P C 0.281 177.496 177.300 -0.142 0.000 1.161 130 P CA 1.375 64.427 63.100 -0.080 0.000 0.804 130 P CB 0.605 32.224 31.700 -0.135 0.000 0.829 131 A N 0.313 122.935 122.820 -0.331 0.000 3.005 131 A HA 0.604 4.924 4.320 -0.000 0.000 0.308 131 A C -0.123 177.066 177.584 -0.658 0.000 1.173 131 A CA -0.553 51.159 52.037 -0.541 0.000 0.796 131 A CB -0.324 18.137 19.000 -0.899 0.000 1.325 131 A HN 0.065 nan 8.150 nan 0.000 0.467 132 M N -0.034 119.375 119.600 -0.318 0.000 2.613 132 M HA 0.938 5.418 4.480 -0.000 0.000 0.301 132 M C -0.552 175.910 176.300 0.270 0.000 1.205 132 M CA -0.941 54.302 55.300 -0.095 0.000 0.950 132 M CB 0.757 33.175 32.600 -0.304 0.000 1.585 132 M HN 0.599 nan 8.290 nan 0.000 0.490 133 Y N -0.664 119.721 120.300 0.142 0.000 2.702 133 Y HA 0.678 5.228 4.550 -0.000 0.000 0.336 133 Y C -2.365 173.504 175.900 -0.051 0.000 1.203 133 Y CA -1.252 56.853 58.100 0.008 0.000 1.072 133 Y CB 1.320 39.709 38.460 -0.119 0.000 1.327 133 Y HN 0.883 nan 8.280 nan 0.000 0.456 134 V N 3.620 123.243 119.914 -0.485 0.000 2.656 134 V HA 0.967 5.087 4.120 -0.000 0.000 0.307 134 V C -1.321 174.609 176.094 -0.273 0.000 1.051 134 V CA 0.109 62.255 62.300 -0.255 0.000 0.893 134 V CB 1.308 33.021 31.823 -0.184 0.000 0.999 134 V HN 1.147 nan 8.190 nan 0.000 0.426 135 A N 6.270 129.097 122.820 0.011 0.000 2.414 135 A HA 0.798 5.118 4.320 -0.000 0.000 0.306 135 A C -0.691 176.940 177.584 0.078 0.000 1.054 135 A CA -0.757 51.348 52.037 0.114 0.000 0.724 135 A CB 1.258 20.454 19.000 0.327 0.000 1.267 135 A HN 0.841 nan 8.150 nan 0.000 0.418 136 I N 2.794 123.407 120.570 0.071 0.000 2.505 136 I HA -0.049 4.121 4.170 -0.000 0.000 0.287 136 I C 1.550 177.682 176.117 0.025 0.000 1.104 136 I CA 0.123 61.447 61.300 0.039 0.000 1.387 136 I CB 0.835 38.856 38.000 0.035 0.000 1.404 136 I HN 0.904 nan 8.210 nan 0.000 0.528 137 Q N 5.084 124.889 119.800 0.008 0.000 2.047 137 Q HA -0.311 4.029 4.340 -0.000 0.000 0.211 137 Q C 2.327 178.306 176.000 -0.036 0.000 1.005 137 Q CA 2.341 58.144 55.803 -0.000 0.000 0.866 137 Q CB -0.280 28.464 28.738 0.009 0.000 0.938 137 Q HN 0.920 nan 8.270 nan 0.000 0.414 138 A N 0.362 123.118 122.820 -0.106 0.000 1.892 138 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 138 A C 2.379 179.923 177.584 -0.066 0.000 1.188 138 A CA 2.108 54.073 52.037 -0.119 0.000 0.631 138 A CB -0.952 17.940 19.000 -0.180 0.000 0.822 138 A HN 0.250 nan 8.150 nan 0.000 0.447 139 V N 0.120 120.011 119.914 -0.039 0.000 2.323 139 V HA -0.196 3.924 4.120 -0.000 0.000 0.244 139 V C 2.533 178.649 176.094 0.038 0.000 1.041 139 V CA 1.552 63.838 62.300 -0.024 0.000 1.025 139 V CB -0.862 30.981 31.823 0.032 0.000 0.656 139 V HN 0.522 nan 8.190 nan 0.000 0.451 140 L N 0.182 121.438 121.223 0.055 0.000 2.012 140 L HA -0.193 4.147 4.340 -0.000 0.000 0.210 140 L C 2.684 179.573 176.870 0.032 0.000 1.073 140 L CA 2.313 57.182 54.840 0.049 0.000 0.748 140 L CB -0.908 41.154 42.059 0.007 0.000 0.891 140 L HN 0.440 nan 8.230 nan 0.000 0.431 141 S N -0.301 115.405 115.700 0.009 0.000 2.428 141 S HA -0.132 4.338 4.470 -0.000 0.000 0.230 141 S C 1.835 176.434 174.600 -0.001 0.000 1.014 141 S CA 0.711 58.914 58.200 0.006 0.000 0.957 141 S CB -0.033 63.170 63.200 0.005 0.000 0.784 141 S HN 0.255 nan 8.310 nan 0.000 0.499 142 L N 0.504 121.711 121.223 -0.026 0.000 2.044 142 L HA 0.097 4.437 4.340 -0.000 0.000 0.205 142 L C 1.846 178.697 176.870 -0.033 0.000 1.075 142 L CA 1.827 56.625 54.840 -0.069 0.000 0.747 142 L CB -0.850 41.115 42.059 -0.157 0.000 0.903 142 L HN 0.420 nan 8.230 nan 0.000 0.435 143 Y N -0.708 119.543 120.300 -0.081 0.000 2.274 143 Y HA -0.247 4.303 4.550 -0.000 0.000 0.290 143 Y C 2.478 178.326 175.900 -0.086 0.000 1.145 143 Y CA 0.664 58.708 58.100 -0.093 0.000 1.203 143 Y CB -0.288 38.105 38.460 -0.111 0.000 0.984 143 Y HN 0.366 nan 8.280 nan 0.000 0.533 144 A N -0.351 122.517 122.820 0.080 0.000 1.972 144 A HA -0.220 4.100 4.320 -0.000 0.000 0.219 144 A C 2.198 179.793 177.584 0.018 0.000 1.169 144 A CA 1.818 53.866 52.037 0.018 0.000 0.635 144 A CB -0.891 18.110 19.000 0.001 0.000 0.810 144 A HN 0.438 nan 8.150 nan 0.000 0.446 145 S N -1.273 114.436 115.700 0.016 0.000 2.650 145 S HA 0.359 4.829 4.470 -0.000 0.000 0.219 145 S C 1.268 175.871 174.600 0.004 0.000 0.960 145 S CA 0.986 59.188 58.200 0.004 0.000 0.925 145 S CB -0.725 62.470 63.200 -0.008 0.000 0.775 145 S HN 1.964 nan 8.310 nan 0.000 0.525 146 G N 1.144 109.959 108.800 0.025 0.000 2.176 146 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.252 146 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.252 146 G C -0.061 174.853 174.900 0.023 0.000 1.024 146 G CA 0.000 45.118 45.100 0.031 0.000 0.755 146 G HN 0.624 nan 8.290 nan 0.000 0.507 147 R N -0.425 120.074 120.500 -0.001 0.000 2.589 147 R HA 0.596 4.936 4.340 -0.000 0.000 0.293 147 R C 1.741 177.927 176.300 -0.191 0.000 0.963 147 R CA -0.102 55.946 56.100 -0.085 0.000 0.905 147 R CB 1.160 31.388 30.300 -0.120 0.000 1.144 147 R HN 0.299 nan 8.270 nan 0.000 0.459 148 T N -1.203 113.222 114.554 -0.214 0.000 2.612 148 T HA -0.046 4.304 4.350 -0.000 0.000 0.251 148 T C 0.965 175.400 174.700 -0.442 0.000 1.090 148 T CA 0.806 62.690 62.100 -0.361 0.000 1.198 148 T CB -0.196 68.518 68.868 -0.256 0.000 0.878 148 T HN 0.381 nan 8.240 nan 0.000 0.401 149 T N 1.702 116.003 114.554 -0.422 0.000 2.856 149 T HA 0.635 4.985 4.350 -0.000 0.000 0.292 149 T C 0.155 174.690 174.700 -0.274 0.000 0.980 149 T CA -0.022 61.795 62.100 -0.472 0.000 1.091 149 T CB 1.024 69.438 68.868 -0.757 0.000 0.936 149 T HN 0.856 nan 8.240 nan 0.000 0.503 150 G N 1.334 110.018 108.800 -0.194 0.000 2.506 150 G HA2 0.563 4.523 3.960 -0.000 0.000 0.292 150 G HA3 0.563 4.523 3.960 -0.000 0.000 0.292 150 G C -1.899 172.959 174.900 -0.069 0.000 1.425 150 G CA -0.715 44.318 45.100 -0.111 0.000 0.788 150 G HN 0.829 nan 8.290 nan 0.000 0.490 151 I N 1.043 121.586 120.570 -0.044 0.000 2.476 151 I HA 0.554 4.724 4.170 -0.000 0.000 0.281 151 I C -0.980 175.125 176.117 -0.020 0.000 1.040 151 I CA -0.848 60.432 61.300 -0.034 0.000 1.094 151 I CB 1.360 39.334 38.000 -0.044 0.000 1.219 151 I HN 0.253 nan 8.210 nan 0.000 0.450 152 V N 8.142 128.042 119.914 -0.022 0.000 2.427 152 V HA 0.145 4.265 4.120 -0.000 0.000 0.268 152 V C 0.189 176.293 176.094 0.016 0.000 1.046 152 V CA -0.319 61.975 62.300 -0.010 0.000 0.970 152 V CB 1.175 32.980 31.823 -0.031 0.000 1.001 152 V HN 0.506 nan 8.190 nan 0.000 0.476 153 L N 5.965 127.207 121.223 0.031 0.000 2.385 153 L HA 0.274 4.614 4.340 -0.000 0.000 0.285 153 L C 0.514 177.413 176.870 0.048 0.000 1.125 153 L CA 0.594 55.461 54.840 0.046 0.000 0.890 153 L CB 0.231 42.319 42.059 0.048 0.000 1.251 153 L HN 0.607 nan 8.230 nan 0.000 0.445 154 D N 1.598 122.048 120.400 0.083 0.000 2.302 154 D HA 0.235 4.875 4.640 -0.000 0.000 0.248 154 D C -0.774 175.570 176.300 0.072 0.000 1.094 154 D CA 0.120 54.184 54.000 0.107 0.000 0.897 154 D CB 1.382 42.329 40.800 0.245 0.000 1.200 154 D HN 0.346 nan 8.370 nan 0.000 0.429 155 S N 1.159 116.876 115.700 0.027 0.000 2.575 155 S HA 0.677 5.147 4.470 -0.000 0.000 0.278 155 S C -0.190 174.392 174.600 -0.030 0.000 1.139 155 S CA -0.544 57.646 58.200 -0.016 0.000 0.954 155 S CB 1.365 64.541 63.200 -0.040 0.000 1.054 155 S HN 0.594 nan 8.310 nan 0.000 0.483 156 G N 1.102 109.876 108.800 -0.044 0.000 3.217 156 G HA2 0.399 4.359 3.960 -0.000 0.000 0.213 156 G HA3 0.399 4.359 3.960 -0.000 0.000 0.213 156 G C -1.005 173.853 174.900 -0.070 0.000 1.294 156 G CA -0.400 44.673 45.100 -0.045 0.000 0.987 156 G HN 0.570 nan 8.290 nan 0.000 0.584 157 D N -0.226 120.129 120.400 -0.076 0.000 2.994 157 D HA 0.463 5.103 4.640 -0.000 0.000 0.240 157 D C 0.981 177.215 176.300 -0.111 0.000 1.195 157 D CA 0.989 54.929 54.000 -0.099 0.000 0.957 157 D CB -0.190 40.541 40.800 -0.115 0.000 1.105 157 D HN 0.668 nan 8.370 nan 0.000 0.477 158 G N -0.938 107.803 108.800 -0.097 0.000 4.460 158 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.182 158 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.182 158 G C -0.069 174.774 174.900 -0.095 0.000 1.512 158 G CA 0.137 45.178 45.100 -0.099 0.000 0.856 158 G HN 0.335 nan 8.290 nan 0.000 0.289 159 V N -0.560 119.287 119.914 -0.112 0.000 3.103 159 V HA 0.937 5.057 4.120 -0.000 0.000 0.318 159 V C -0.307 175.706 176.094 -0.136 0.000 1.114 159 V CA -0.528 61.689 62.300 -0.140 0.000 1.020 159 V CB 1.439 33.133 31.823 -0.214 0.000 1.085 159 V HN 0.340 nan 8.190 nan 0.000 0.446 160 T N 0.791 115.261 114.554 -0.139 0.000 2.848 160 T HA 0.628 4.978 4.350 -0.000 0.000 0.285 160 T C -0.950 173.689 174.700 -0.102 0.000 0.995 160 T CA -0.216 61.831 62.100 -0.088 0.000 0.970 160 T CB 0.861 69.694 68.868 -0.059 0.000 0.976 160 T HN 0.918 nan 8.240 nan 0.000 0.441 161 H N 1.466 120.530 119.070 -0.009 0.000 2.533 161 H HA 0.520 5.076 4.556 -0.000 0.000 0.343 161 H C -0.240 175.087 175.328 -0.001 0.000 1.160 161 H CA -0.834 55.213 56.048 -0.002 0.000 1.218 161 H CB 0.812 30.577 29.762 0.004 0.000 1.566 161 H HN 0.443 nan 8.280 nan 0.000 0.522 162 N N 0.978 119.765 118.700 0.145 0.000 2.776 162 N HA 0.287 5.027 4.740 -0.000 0.000 0.245 162 N C -1.545 173.992 175.510 0.045 0.000 1.121 162 N CA -0.310 52.783 53.050 0.072 0.000 0.852 162 N CB 1.357 39.874 38.487 0.051 0.000 1.142 162 N HN 0.206 nan 8.380 nan 0.000 0.514 163 V N 2.930 122.855 119.914 0.018 0.000 2.257 163 V HA 0.384 4.504 4.120 -0.000 0.000 0.269 163 V C -2.076 174.003 176.094 -0.024 0.000 1.040 163 V CA -1.743 60.548 62.300 -0.015 0.000 0.813 163 V CB 0.682 32.462 31.823 -0.071 0.000 1.065 163 V HN 0.435 nan 8.190 nan 0.000 0.457 164 P HA 0.378 nan 4.420 nan 0.000 0.276 164 P C -0.693 176.616 177.300 0.015 0.000 1.243 164 P CA 0.172 63.265 63.100 -0.011 0.000 0.768 164 P CB 1.162 32.852 31.700 -0.018 0.000 0.856 165 I N 4.288 124.862 120.570 0.006 0.000 2.534 165 I HA 0.294 4.464 4.170 -0.000 0.000 0.286 165 I C -0.852 175.264 176.117 -0.002 0.000 1.094 165 I CA -0.865 60.437 61.300 0.003 0.000 1.055 165 I CB 1.985 39.939 38.000 -0.076 0.000 1.225 165 I HN 0.280 nan 8.210 nan 0.000 0.435 166 Y N 5.040 125.324 120.300 -0.026 0.000 2.364 166 Y HA 0.227 4.777 4.550 -0.000 0.000 0.340 166 Y C 0.997 176.829 175.900 -0.113 0.000 0.975 166 Y CA -0.306 57.770 58.100 -0.039 0.000 1.089 166 Y CB 1.363 39.844 38.460 0.035 0.000 1.192 166 Y HN 0.656 nan 8.280 nan 0.000 0.454 167 E N 4.031 124.023 120.200 -0.347 0.000 2.162 167 E HA -0.335 4.015 4.350 -0.000 0.000 0.209 167 E C 0.825 176.984 176.600 -0.734 0.000 1.328 167 E CA 1.259 57.433 56.400 -0.376 0.000 0.712 167 E CB -1.114 28.511 29.700 -0.125 0.000 1.107 167 E HN 1.183 nan 8.360 nan 0.000 0.347 168 G N -0.952 107.458 108.800 -0.650 0.000 2.481 168 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.200 168 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.200 168 G C -0.279 174.508 174.900 -0.189 0.000 1.012 168 G CA -0.056 44.693 45.100 -0.585 0.000 0.676 168 G HN 0.291 nan 8.290 nan 0.000 0.488 169 Y N 1.643 121.926 120.300 -0.029 0.000 2.338 169 Y HA 0.705 5.255 4.550 -0.000 0.000 0.328 169 Y C 0.594 176.499 175.900 0.009 0.000 0.965 169 Y CA -0.697 57.406 58.100 0.004 0.000 1.208 169 Y CB 1.805 40.283 38.460 0.030 0.000 1.132 169 Y HN 0.437 nan 8.280 nan 0.000 0.469 170 A N 4.372 127.275 122.820 0.138 0.000 2.351 170 A HA 0.554 4.874 4.320 -0.000 0.000 0.257 170 A C -0.452 177.166 177.584 0.057 0.000 1.087 170 A CA -0.493 51.592 52.037 0.080 0.000 0.798 170 A CB 0.465 19.486 19.000 0.035 0.000 1.033 170 A HN 0.708 nan 8.150 nan 0.000 0.488 171 L N 2.869 124.128 121.223 0.060 0.000 2.334 171 L HA 0.344 4.684 4.340 -0.000 0.000 0.277 171 L C -1.690 175.140 176.870 -0.067 0.000 1.075 171 L CA -1.238 53.624 54.840 0.037 0.000 0.804 171 L CB 1.278 43.452 42.059 0.191 0.000 1.174 171 L HN 0.569 nan 8.230 nan 0.000 0.438 172 P HA 0.130 nan 4.420 nan 0.000 0.226 172 P C -0.021 177.050 177.300 -0.381 0.000 1.758 172 P CA 0.346 63.190 63.100 -0.427 0.000 0.896 172 P CB -0.145 31.280 31.700 -0.460 0.000 1.784 173 H N -1.937 117.130 119.070 -0.004 0.000 1.791 173 H HA 0.185 4.741 4.556 -0.000 0.000 0.126 173 H C 0.278 175.605 175.328 -0.001 0.000 1.090 173 H CA -0.503 55.543 56.048 -0.003 0.000 0.723 173 H CB -0.263 29.493 29.762 -0.010 0.000 0.491 173 H HN 0.082 nan 8.280 nan 0.000 0.263 174 A N 2.553 125.509 122.820 0.226 0.000 2.437 174 A HA 0.541 4.861 4.320 -0.000 0.000 0.303 174 A C -0.397 177.226 177.584 0.065 0.000 1.324 174 A CA 0.032 52.114 52.037 0.076 0.000 0.983 174 A CB -0.847 18.162 19.000 0.015 0.000 1.142 174 A HN 0.374 nan 8.150 nan 0.000 0.541 175 I N 3.228 123.831 120.570 0.055 0.000 2.540 175 I HA 0.295 4.465 4.170 -0.000 0.000 0.280 175 I C -0.530 175.617 176.117 0.049 0.000 1.083 175 I CA -0.125 61.210 61.300 0.058 0.000 1.080 175 I CB 1.707 39.746 38.000 0.064 0.000 1.205 175 I HN 0.629 nan 8.210 nan 0.000 0.459 176 M N 6.337 125.966 119.600 0.048 0.000 2.465 176 M HA 0.587 5.067 4.480 -0.000 0.000 0.316 176 M C -0.933 175.395 176.300 0.046 0.000 1.121 176 M CA -0.385 54.939 55.300 0.041 0.000 0.934 176 M CB 2.100 34.721 32.600 0.034 0.000 1.692 176 M HN 0.479 nan 8.290 nan 0.000 0.444 177 R N 2.531 123.045 120.500 0.022 0.000 2.787 177 R HA 0.827 5.167 4.340 -0.000 0.000 0.271 177 R C -1.838 174.450 176.300 -0.020 0.000 0.993 177 R CA -0.851 55.241 56.100 -0.012 0.000 0.993 177 R CB 1.422 31.698 30.300 -0.040 0.000 1.155 177 R HN 0.710 nan 8.270 nan 0.000 0.486 178 L N 2.510 123.707 121.223 -0.044 0.000 2.343 178 L HA 0.364 4.704 4.340 -0.000 0.000 0.278 178 L C -0.908 175.922 176.870 -0.066 0.000 0.996 178 L CA -0.056 54.758 54.840 -0.044 0.000 0.831 178 L CB 1.764 43.799 42.059 -0.041 0.000 1.232 178 L HN 0.697 nan 8.230 nan 0.000 0.413 179 D N 4.526 124.891 120.400 -0.058 0.000 2.355 179 D HA 0.126 4.766 4.640 -0.000 0.000 0.253 179 D C -0.376 175.890 176.300 -0.057 0.000 1.187 179 D CA 0.753 54.715 54.000 -0.063 0.000 0.900 179 D CB -0.225 40.545 40.800 -0.050 0.000 0.915 179 D HN 0.385 nan 8.370 nan 0.000 0.516 180 L N -0.175 121.015 121.223 -0.055 0.000 2.305 180 L HA 0.688 5.028 4.340 -0.000 0.000 0.284 180 L C 0.613 177.450 176.870 -0.055 0.000 1.013 180 L CA -0.563 54.250 54.840 -0.045 0.000 0.819 180 L CB 1.830 43.868 42.059 -0.034 0.000 1.227 180 L HN -0.073 nan 8.230 nan 0.000 0.417 181 A N 2.078 124.869 122.820 -0.050 0.000 1.781 181 A HA 0.356 4.676 4.320 -0.000 0.000 0.180 181 A C 1.128 178.684 177.584 -0.046 0.000 1.996 181 A CA 0.647 52.654 52.037 -0.049 0.000 1.576 181 A CB -0.282 18.678 19.000 -0.067 0.000 1.609 181 A HN 0.710 nan 8.150 nan 0.000 0.304 182 G N -0.475 108.289 108.800 -0.061 0.000 2.834 182 G HA2 0.237 4.197 3.960 -0.000 0.000 0.204 182 G HA3 0.237 4.197 3.960 -0.000 0.000 0.204 182 G C 1.473 176.327 174.900 -0.077 0.000 1.176 182 G CA 0.935 45.988 45.100 -0.078 0.000 0.818 182 G HN 0.301 nan 8.290 nan 0.000 0.638 183 R N 0.957 121.411 120.500 -0.078 0.000 2.102 183 R HA 0.009 4.349 4.340 -0.000 0.000 0.208 183 R C 2.186 178.463 176.300 -0.037 0.000 1.131 183 R CA 1.324 57.375 56.100 -0.080 0.000 1.054 183 R CB -0.442 29.799 30.300 -0.098 0.000 0.954 183 R HN 0.366 nan 8.270 nan 0.000 0.465 184 D N 1.920 122.316 120.400 -0.006 0.000 2.172 184 D HA -0.230 4.410 4.640 -0.000 0.000 0.196 184 D C 1.955 178.329 176.300 0.122 0.000 0.999 184 D CA 0.891 54.927 54.000 0.061 0.000 0.856 184 D CB -0.269 40.563 40.800 0.055 0.000 0.934 184 D HN 0.184 nan 8.370 nan 0.000 0.453 185 L N 0.970 122.219 121.223 0.043 0.000 2.013 185 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 185 L C 2.584 179.364 176.870 -0.151 0.000 1.073 185 L CA 1.736 56.554 54.840 -0.037 0.000 0.753 185 L CB -1.654 40.392 42.059 -0.021 0.000 0.890 185 L HN 0.173 nan 8.230 nan 0.000 0.432 186 T N -1.465 113.021 114.554 -0.113 0.000 2.976 186 T HA -0.032 4.318 4.350 -0.000 0.000 0.257 186 T C 1.293 175.907 174.700 -0.142 0.000 1.051 186 T CA 0.727 62.741 62.100 -0.143 0.000 1.141 186 T CB 0.132 68.930 68.868 -0.117 0.000 0.881 186 T HN 0.227 nan 8.240 nan 0.000 0.461 187 D N 0.362 120.716 120.400 -0.076 0.000 2.366 187 D HA 0.071 4.711 4.640 -0.000 0.000 0.205 187 D C 1.533 177.861 176.300 0.046 0.000 1.022 187 D CA 0.215 54.196 54.000 -0.031 0.000 0.868 187 D CB -0.094 40.692 40.800 -0.023 0.000 0.953 187 D HN 0.503 nan 8.370 nan 0.000 0.514 188 Y N 0.905 121.187 120.300 -0.030 0.000 2.314 188 Y HA 0.009 4.559 4.550 -0.000 0.000 0.293 188 Y C 1.761 177.652 175.900 -0.016 0.000 1.129 188 Y CA 0.582 58.672 58.100 -0.016 0.000 1.201 188 Y CB -0.531 37.922 38.460 -0.012 0.000 0.999 188 Y HN -0.157 nan 8.280 nan 0.000 0.541 189 L N 0.683 121.684 121.223 -0.370 0.000 2.056 189 L HA -0.167 4.173 4.340 -0.000 0.000 0.207 189 L C 2.625 179.405 176.870 -0.150 0.000 1.078 189 L CA 2.236 56.865 54.840 -0.352 0.000 0.749 189 L CB -0.973 40.863 42.059 -0.370 0.000 0.901 189 L HN 0.551 nan 8.230 nan 0.000 0.433 190 M N -0.560 118.958 119.600 -0.137 0.000 2.073 190 M HA -0.253 4.227 4.480 -0.000 0.000 0.258 190 M C 2.139 178.493 176.300 0.090 0.000 1.070 190 M CA 2.054 57.302 55.300 -0.087 0.000 1.103 190 M CB -1.232 31.306 32.600 -0.104 0.000 1.321 190 M HN 0.052 nan 8.290 nan 0.000 0.405 191 K N 0.837 121.299 120.400 0.102 0.000 2.015 191 K HA -0.198 4.122 4.320 -0.000 0.000 0.216 191 K C 2.154 178.851 176.600 0.161 0.000 1.052 191 K CA 2.702 59.073 56.287 0.140 0.000 0.937 191 K CB -0.822 31.770 32.500 0.153 0.000 0.719 191 K HN 0.804 nan 8.250 nan 0.000 0.446 192 I N -1.502 119.175 120.570 0.178 0.000 2.546 192 I HA -0.119 4.051 4.170 -0.000 0.000 0.255 192 I C 1.946 178.153 176.117 0.149 0.000 1.163 192 I CA 0.932 62.334 61.300 0.170 0.000 1.457 192 I CB -0.155 37.980 38.000 0.225 0.000 1.092 192 I HN -0.020 nan 8.210 nan 0.000 0.434 193 L N 0.641 121.973 121.223 0.181 0.000 2.418 193 L HA 0.009 4.349 4.340 -0.000 0.000 0.218 193 L C 2.362 179.453 176.870 0.369 0.000 1.125 193 L CA 0.749 55.756 54.840 0.278 0.000 0.835 193 L CB -0.610 41.634 42.059 0.309 0.000 0.953 193 L HN 0.256 nan 8.230 nan 0.000 0.454 194 T N -0.646 114.114 114.554 0.345 0.000 2.809 194 T HA -0.150 4.200 4.350 -0.000 0.000 0.260 194 T C 1.830 176.554 174.700 0.041 0.000 1.039 194 T CA 1.368 63.568 62.100 0.167 0.000 1.141 194 T CB -0.067 68.922 68.868 0.201 0.000 0.869 194 T HN 0.423 nan 8.240 nan 0.000 0.437 195 E N 1.997 122.234 120.200 0.062 0.000 2.204 195 E HA -0.169 4.181 4.350 -0.000 0.000 0.194 195 E C 2.178 178.800 176.600 0.036 0.000 0.989 195 E CA 0.904 57.322 56.400 0.030 0.000 0.824 195 E CB -0.316 29.407 29.700 0.038 0.000 0.756 195 E HN 0.386 nan 8.360 nan 0.000 0.477 196 R N 0.197 120.737 120.500 0.067 0.000 2.117 196 R HA -0.135 4.205 4.340 -0.000 0.000 0.243 196 R C 1.560 177.915 176.300 0.091 0.000 1.143 196 R CA 1.888 58.033 56.100 0.075 0.000 0.968 196 R CB -0.024 30.333 30.300 0.095 0.000 0.863 196 R HN 0.379 nan 8.270 nan 0.000 0.444 197 G N -2.182 106.669 108.800 0.085 0.000 4.103 197 G HA2 0.066 4.026 3.960 -0.000 0.000 0.123 197 G HA3 0.066 4.026 3.960 -0.000 0.000 0.123 197 G C -0.799 174.081 174.900 -0.033 0.000 1.189 197 G CA -0.512 44.686 45.100 0.163 0.000 1.111 197 G HN 0.193 nan 8.290 nan 0.000 0.399 198 Y N 2.342 122.434 120.300 -0.347 0.000 2.328 198 Y HA 0.531 5.081 4.550 -0.000 0.000 0.336 198 Y C 0.179 175.747 175.900 -0.554 0.000 0.960 198 Y CA -0.931 56.949 58.100 -0.365 0.000 1.134 198 Y CB 2.170 40.459 38.460 -0.284 0.000 1.166 198 Y HN 0.121 nan 8.280 nan 0.000 0.464 199 S N 3.904 119.461 115.700 -0.239 0.000 2.714 199 S HA -0.056 4.414 4.470 -0.000 0.000 0.318 199 S C -0.223 174.301 174.600 -0.127 0.000 1.219 199 S CA 0.034 58.140 58.200 -0.157 0.000 1.175 199 S CB -0.662 62.490 63.200 -0.080 0.000 0.961 199 S HN 0.473 nan 8.310 nan 0.000 0.518 200 F N 2.733 122.720 119.950 0.062 0.000 2.651 200 F HA 0.129 4.656 4.527 -0.000 0.000 0.369 200 F C 1.389 177.212 175.800 0.038 0.000 1.187 200 F CA -0.243 57.788 58.000 0.052 0.000 1.335 200 F CB -0.398 38.626 39.000 0.041 0.000 1.707 200 F HN 0.465 nan 8.300 nan 0.000 0.637 201 V N 0.053 120.055 119.914 0.147 0.000 2.465 201 V HA 0.042 4.162 4.120 -0.000 0.000 0.230 201 V C 1.146 177.290 176.094 0.084 0.000 1.084 201 V CA 1.544 63.904 62.300 0.100 0.000 1.092 201 V CB 0.992 32.842 31.823 0.044 0.000 0.730 201 V HN 0.532 nan 8.190 nan 0.000 0.491 202 T N -2.027 112.564 114.554 0.061 0.000 2.644 202 T HA 0.219 4.569 4.350 -0.000 0.000 0.253 202 T C 1.271 176.001 174.700 0.049 0.000 0.910 202 T CA 0.603 62.732 62.100 0.048 0.000 1.066 202 T CB 0.974 69.862 68.868 0.033 0.000 1.484 202 T HN 0.540 nan 8.240 nan 0.000 0.560 203 T N 1.385 115.963 114.554 0.039 0.000 2.856 203 T HA -0.198 4.152 4.350 -0.000 0.000 0.260 203 T C 1.463 176.188 174.700 0.041 0.000 1.043 203 T CA 1.850 63.973 62.100 0.038 0.000 1.155 203 T CB -0.506 68.382 68.868 0.032 0.000 0.825 203 T HN 0.671 nan 8.240 nan 0.000 0.503 204 A N -0.118 122.731 122.820 0.048 0.000 2.456 204 A HA 0.408 4.728 4.320 -0.000 0.000 0.237 204 A C 1.509 179.134 177.584 0.068 0.000 1.217 204 A CA -0.170 51.895 52.037 0.048 0.000 0.962 204 A CB 0.593 19.616 19.000 0.038 0.000 1.079 204 A HN 0.412 nan 8.150 nan 0.000 0.536 205 E N -0.551 119.708 120.200 0.098 0.000 2.562 205 E HA 0.205 4.555 4.350 -0.000 0.000 0.214 205 E C 1.608 178.347 176.600 0.232 0.000 0.979 205 E CA -0.268 56.227 56.400 0.157 0.000 1.002 205 E CB 0.437 30.220 29.700 0.138 0.000 1.048 205 E HN 0.410 nan 8.360 nan 0.000 0.488 206 R N 1.596 122.186 120.500 0.150 0.000 2.127 206 R HA -0.125 4.215 4.340 -0.000 0.000 0.219 206 R C 1.884 178.186 176.300 0.004 0.000 1.133 206 R CA 1.811 57.968 56.100 0.096 0.000 0.890 206 R CB -0.350 29.995 30.300 0.074 0.000 0.804 206 R HN 0.263 nan 8.270 nan 0.000 0.443 207 E N 1.136 121.335 120.200 -0.001 0.000 2.515 207 E HA -0.155 4.195 4.350 -0.000 0.000 0.201 207 E C 1.544 178.118 176.600 -0.044 0.000 1.071 207 E CA 0.541 56.923 56.400 -0.030 0.000 0.880 207 E CB -0.229 29.470 29.700 -0.003 0.000 0.828 207 E HN 0.275 nan 8.360 nan 0.000 0.540 208 I N 1.090 121.640 120.570 -0.034 0.000 2.756 208 I HA -0.208 3.962 4.170 -0.000 0.000 0.262 208 I C 1.912 177.944 176.117 -0.142 0.000 1.225 208 I CA 0.561 61.842 61.300 -0.033 0.000 1.472 208 I CB 0.069 38.102 38.000 0.055 0.000 1.094 208 I HN -0.027 nan 8.210 nan 0.000 0.454 209 V N 0.526 120.259 119.914 -0.302 0.000 2.287 209 V HA -0.330 3.790 4.120 -0.000 0.000 0.248 209 V C 2.670 178.648 176.094 -0.193 0.000 1.053 209 V CA 2.377 64.460 62.300 -0.361 0.000 1.027 209 V CB -0.882 30.696 31.823 -0.407 0.000 0.646 209 V HN 0.441 nan 8.190 nan 0.000 0.447 210 R N 0.099 120.522 120.500 -0.129 0.000 2.066 210 R HA -0.206 4.134 4.340 -0.000 0.000 0.232 210 R C 2.185 178.449 176.300 -0.060 0.000 1.131 210 R CA 2.175 58.225 56.100 -0.083 0.000 0.955 210 R CB -0.519 29.749 30.300 -0.053 0.000 0.851 210 R HN 0.622 nan 8.270 nan 0.000 0.432 211 D N -0.062 120.312 120.400 -0.044 0.000 2.116 211 D HA -0.213 4.427 4.640 -0.000 0.000 0.193 211 D C 1.849 178.135 176.300 -0.024 0.000 0.998 211 D CA 1.590 55.578 54.000 -0.021 0.000 0.836 211 D CB -0.029 40.773 40.800 0.002 0.000 0.951 211 D HN 0.316 nan 8.370 nan 0.000 0.449 212 I N -0.093 120.454 120.570 -0.039 0.000 2.202 212 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 212 I C 2.318 178.410 176.117 -0.041 0.000 1.091 212 I CA 0.991 62.271 61.300 -0.034 0.000 1.368 212 I CB -0.164 37.816 38.000 -0.033 0.000 1.058 212 I HN 0.014 nan 8.210 nan 0.000 0.410 213 K N 0.692 121.058 120.400 -0.057 0.000 2.044 213 K HA -0.314 4.005 4.320 -0.000 0.000 0.210 213 K C 2.004 178.629 176.600 0.043 0.000 1.049 213 K CA 2.160 58.426 56.287 -0.035 0.000 0.927 213 K CB -0.214 32.261 32.500 -0.042 0.000 0.713 213 K HN 0.385 nan 8.250 nan 0.000 0.443 214 E N 0.638 120.861 120.200 0.038 0.000 2.007 214 E HA -0.244 4.106 4.350 -0.000 0.000 0.203 214 E C 1.967 178.611 176.600 0.072 0.000 1.020 214 E CA 1.780 58.217 56.400 0.061 0.000 0.845 214 E CB 0.027 29.729 29.700 0.002 0.000 0.779 214 E HN 0.222 nan 8.360 nan 0.000 0.466 215 K N -0.152 120.260 120.400 0.020 0.000 2.113 215 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 215 K C 2.107 178.719 176.600 0.020 0.000 1.047 215 K CA 0.891 57.181 56.287 0.006 0.000 0.928 215 K CB -0.031 32.438 32.500 -0.053 0.000 0.716 215 K HN 0.229 nan 8.250 nan 0.000 0.446 216 L N 0.425 121.649 121.223 0.003 0.000 2.162 216 L HA -0.028 4.312 4.340 -0.000 0.000 0.205 216 L C 0.902 177.748 176.870 -0.040 0.000 1.086 216 L CA 0.669 55.496 54.840 -0.021 0.000 0.778 216 L CB -0.493 41.536 42.059 -0.050 0.000 0.928 216 L HN 0.135 nan 8.230 nan 0.000 0.446 217 C N 1.443 120.733 119.300 -0.016 0.000 2.566 217 C HA 0.316 4.776 4.460 -0.000 0.000 0.393 217 C C 0.182 175.153 174.990 -0.031 0.000 1.309 217 C CA -0.721 58.220 59.018 -0.127 0.000 1.801 217 C CB -1.499 26.105 27.740 -0.226 0.000 2.493 217 C HN 0.362 nan 8.230 nan 0.000 0.575 218 Y N 0.764 121.031 120.300 -0.057 0.000 2.512 218 Y HA 0.720 5.270 4.550 -0.000 0.000 0.348 218 Y C -0.825 175.047 175.900 -0.047 0.000 0.990 218 Y CA -1.873 56.211 58.100 -0.027 0.000 1.033 218 Y CB 0.335 38.811 38.460 0.027 0.000 1.259 218 Y HN 0.275 nan 8.280 nan 0.000 0.461 219 V N 3.714 123.769 119.914 0.234 0.000 2.372 219 V HA 0.645 4.765 4.120 -0.000 0.000 0.261 219 V C 0.891 177.122 176.094 0.228 0.000 1.055 219 V CA -0.223 62.173 62.300 0.161 0.000 0.930 219 V CB -0.570 31.335 31.823 0.136 0.000 1.031 219 V HN 1.092 nan 8.190 nan 0.000 0.479 220 A N 4.602 127.572 122.820 0.249 0.000 2.281 220 A HA 0.527 4.847 4.320 -0.000 0.000 0.271 220 A C 1.086 178.695 177.584 0.043 0.000 1.196 220 A CA -0.106 52.045 52.037 0.190 0.000 0.807 220 A CB 0.101 19.130 19.000 0.047 0.000 1.138 220 A HN 0.642 nan 8.150 nan 0.000 0.506 221 L N -0.770 120.447 121.223 -0.009 0.000 2.102 221 L HA 0.206 4.546 4.340 -0.000 0.000 0.202 221 L C 0.884 177.748 176.870 -0.011 0.000 1.076 221 L CA 1.694 56.516 54.840 -0.030 0.000 0.761 221 L CB -0.491 41.539 42.059 -0.049 0.000 0.921 221 L HN 0.751 nan 8.230 nan 0.000 0.444 222 D N -3.997 116.410 120.400 0.011 0.000 2.664 222 D HA 0.146 4.786 4.640 -0.000 0.000 0.292 222 D C -0.339 176.056 176.300 0.159 0.000 1.214 222 D CA -0.502 53.542 54.000 0.073 0.000 0.932 222 D CB 1.926 42.761 40.800 0.059 0.000 1.420 222 D HN -0.177 nan 8.370 nan 0.000 0.471 223 F N 1.150 121.113 119.950 0.021 0.000 2.429 223 F HA 0.253 4.780 4.527 -0.000 0.000 0.245 223 F C 2.059 177.887 175.800 0.048 0.000 1.048 223 F CA 1.008 59.030 58.000 0.037 0.000 1.013 223 F CB -0.322 38.616 39.000 -0.103 0.000 1.141 223 F HN 0.364 nan 8.300 nan 0.000 0.653 224 E N 0.139 120.205 120.200 -0.223 0.000 2.338 224 E HA -0.175 4.175 4.350 -0.000 0.000 0.197 224 E C 1.018 177.546 176.600 -0.120 0.000 1.007 224 E CA 1.067 57.283 56.400 -0.306 0.000 0.849 224 E CB -0.307 29.295 29.700 -0.163 0.000 0.774 224 E HN 0.436 nan 8.360 nan 0.000 0.506 225 N N 0.290 118.970 118.700 -0.034 0.000 2.461 225 N HA -0.061 4.679 4.740 -0.000 0.000 0.188 225 N C 1.188 176.676 175.510 -0.037 0.000 1.134 225 N CA 0.428 53.465 53.050 -0.022 0.000 0.878 225 N CB 0.327 38.817 38.487 0.006 0.000 0.972 225 N HN 0.109 nan 8.380 nan 0.000 0.456 226 E N -0.211 119.958 120.200 -0.051 0.000 2.306 226 E HA 0.217 4.567 4.350 -0.000 0.000 0.201 226 E C 1.195 177.764 176.600 -0.052 0.000 0.874 226 E CA 0.363 56.723 56.400 -0.067 0.000 0.972 226 E CB 0.209 29.838 29.700 -0.118 0.000 0.957 226 E HN 0.083 nan 8.360 nan 0.000 0.492 227 M N 0.427 119.970 119.600 -0.096 0.000 2.748 227 M HA 0.106 4.586 4.480 -0.000 0.000 0.241 227 M C 1.405 177.643 176.300 -0.104 0.000 1.080 227 M CA 0.788 56.010 55.300 -0.130 0.000 1.068 227 M CB -0.142 32.235 32.600 -0.371 0.000 1.536 227 M HN 0.202 nan 8.290 nan 0.000 0.540 228 A N 0.785 123.560 122.820 -0.075 0.000 1.909 228 A HA -0.032 4.288 4.320 -0.000 0.000 0.209 228 A C 2.268 179.833 177.584 -0.032 0.000 1.247 228 A CA 1.414 53.421 52.037 -0.050 0.000 0.660 228 A CB -0.865 18.109 19.000 -0.043 0.000 0.910 228 A HN 0.482 nan 8.150 nan 0.000 0.465 229 T N -1.085 113.452 114.554 -0.029 0.000 2.759 229 T HA -0.093 4.257 4.350 -0.000 0.000 0.269 229 T C 1.959 176.651 174.700 -0.012 0.000 1.042 229 T CA 1.929 64.016 62.100 -0.021 0.000 1.140 229 T CB -0.836 68.016 68.868 -0.026 0.000 0.864 229 T HN 0.672 nan 8.240 nan 0.000 0.455 230 A N 2.286 125.103 122.820 -0.006 0.000 1.896 230 A HA 0.015 4.335 4.320 -0.000 0.000 0.220 230 A C 2.818 180.409 177.584 0.012 0.000 1.206 230 A CA 2.771 54.819 52.037 0.018 0.000 0.647 230 A CB -1.487 17.536 19.000 0.038 0.000 0.828 230 A HN 0.893 nan 8.150 nan 0.000 0.455 231 A N -1.981 120.837 122.820 -0.003 0.000 1.975 231 A HA 0.133 4.453 4.320 -0.000 0.000 0.215 231 A C 2.388 179.971 177.584 -0.002 0.000 1.170 231 A CA 1.677 53.712 52.037 -0.004 0.000 0.656 231 A CB -0.754 18.237 19.000 -0.015 0.000 0.821 231 A HN 0.548 nan 8.150 nan 0.000 0.449 232 S N -0.723 114.974 115.700 -0.005 0.000 2.344 232 S HA -0.053 4.417 4.470 -0.000 0.000 0.217 232 S C 1.573 176.173 174.600 0.001 0.000 1.033 232 S CA 1.587 59.785 58.200 -0.003 0.000 1.017 232 S CB -0.324 62.872 63.200 -0.006 0.000 0.941 232 S HN 0.542 nan 8.310 nan 0.000 0.430 233 S N -0.505 115.196 115.700 0.002 0.000 2.647 233 S HA 0.602 5.072 4.470 -0.000 0.000 0.284 233 S C -0.859 173.748 174.600 0.011 0.000 1.134 233 S CA -0.186 58.017 58.200 0.004 0.000 1.027 233 S CB 1.196 64.397 63.200 0.001 0.000 1.180 233 S HN 0.553 nan 8.310 nan 0.000 0.521 234 S N 0.621 116.329 115.700 0.014 0.000 2.440 234 S HA 0.384 4.854 4.470 -0.000 0.000 0.142 234 S C -0.106 174.509 174.600 0.026 0.000 1.578 234 S CA -0.623 57.590 58.200 0.022 0.000 1.260 234 S CB 0.729 63.941 63.200 0.020 0.000 1.407 234 S HN 0.420 nan 8.310 nan 0.000 0.392 235 S N 1.495 117.213 115.700 0.030 0.000 2.860 235 S HA 0.327 4.797 4.470 -0.000 0.000 0.181 235 S C 1.188 175.820 174.600 0.055 0.000 0.763 235 S CA -0.173 58.047 58.200 0.033 0.000 0.829 235 S CB -0.399 62.812 63.200 0.018 0.000 0.793 235 S HN 0.599 nan 8.310 nan 0.000 0.614 236 L N 1.825 123.092 121.223 0.074 0.000 2.610 236 L HA 0.296 4.636 4.340 -0.000 0.000 0.232 236 L C 0.044 176.993 176.870 0.132 0.000 1.149 236 L CA 0.444 55.355 54.840 0.118 0.000 0.872 236 L CB -0.356 41.786 42.059 0.139 0.000 0.992 236 L HN 0.336 nan 8.230 nan 0.000 0.447 237 E N 1.970 122.229 120.200 0.098 0.000 1.986 237 E HA 0.185 4.535 4.350 -0.000 0.000 0.264 237 E C -0.395 176.243 176.600 0.063 0.000 1.023 237 E CA -0.355 56.091 56.400 0.076 0.000 0.834 237 E CB 0.682 30.419 29.700 0.063 0.000 1.111 237 E HN 0.021 nan 8.360 nan 0.000 0.417 238 K N 1.762 122.201 120.400 0.065 0.000 2.248 238 K HA 0.242 4.562 4.320 -0.000 0.000 0.281 238 K C -0.170 176.483 176.600 0.088 0.000 1.054 238 K CA -0.417 55.913 56.287 0.070 0.000 0.903 238 K CB 1.437 33.975 32.500 0.063 0.000 1.077 238 K HN 0.233 nan 8.250 nan 0.000 0.474 239 S N 3.337 119.088 115.700 0.085 0.000 2.488 239 S HA 0.178 4.648 4.470 -0.000 0.000 0.278 239 S C -0.355 174.342 174.600 0.162 0.000 1.259 239 S CA -0.258 57.994 58.200 0.087 0.000 1.061 239 S CB 0.011 63.240 63.200 0.049 0.000 0.910 239 S HN 0.501 nan 8.310 nan 0.000 0.491 240 Y N 1.586 121.884 120.300 -0.003 0.000 2.876 240 Y HA 0.611 5.161 4.550 -0.000 0.000 0.317 240 Y C -0.927 174.967 175.900 -0.010 0.000 1.369 240 Y CA -1.472 56.628 58.100 -0.001 0.000 1.101 240 Y CB 1.400 39.865 38.460 0.008 0.000 1.346 240 Y HN 0.586 nan 8.280 nan 0.000 0.505 241 E N 2.095 121.609 120.200 -1.143 0.000 2.274 241 E HA 0.532 4.882 4.350 -0.000 0.000 0.269 241 E C -1.936 174.225 176.600 -0.731 0.000 0.891 241 E CA -0.389 55.581 56.400 -0.718 0.000 0.784 241 E CB 1.220 30.621 29.700 -0.497 0.000 1.225 241 E HN 0.654 nan 8.360 nan 0.000 0.412 242 L N 4.180 125.216 121.223 -0.311 0.000 2.299 242 L HA 0.562 4.902 4.340 -0.000 0.000 0.268 242 L C -1.507 175.315 176.870 -0.080 0.000 1.012 242 L CA -2.235 52.531 54.840 -0.124 0.000 0.816 242 L CB 1.099 43.149 42.059 -0.014 0.000 1.355 242 L HN 0.537 nan 8.230 nan 0.000 0.457 243 P HA -0.090 nan 4.420 nan 0.000 0.239 243 P C -0.187 177.100 177.300 -0.021 0.000 1.184 243 P CA 0.788 63.877 63.100 -0.018 0.000 0.760 243 P CB -0.023 31.681 31.700 0.007 0.000 0.884 244 D N -0.607 119.776 120.400 -0.027 0.000 2.652 244 D HA 0.128 4.768 4.640 -0.000 0.000 0.261 244 D C 1.286 177.548 176.300 -0.063 0.000 1.024 244 D CA 1.077 55.057 54.000 -0.033 0.000 0.958 244 D CB -1.023 39.767 40.800 -0.018 0.000 1.113 244 D HN 0.111 nan 8.370 nan 0.000 0.471 245 G N 0.736 109.479 108.800 -0.094 0.000 2.455 245 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.169 245 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.169 245 G C -0.278 174.541 174.900 -0.135 0.000 1.074 245 G CA 0.031 45.055 45.100 -0.128 0.000 0.796 245 G HN 0.509 nan 8.290 nan 0.000 0.489 246 Q N -0.319 119.380 119.800 -0.168 0.000 2.316 246 Q HA 0.598 4.938 4.340 -0.000 0.000 0.215 246 Q C 0.890 176.783 176.000 -0.178 0.000 1.020 246 Q CA -0.261 55.428 55.803 -0.191 0.000 0.970 246 Q CB 1.398 29.951 28.738 -0.307 0.000 1.187 246 Q HN 0.965 nan 8.270 nan 0.000 0.546 247 V N 4.112 123.937 119.914 -0.149 0.000 2.054 247 V HA 0.210 4.330 4.120 -0.000 0.000 0.243 247 V C -0.292 175.743 176.094 -0.100 0.000 1.480 247 V CA -0.176 62.064 62.300 -0.101 0.000 1.440 247 V CB -1.247 30.540 31.823 -0.061 0.000 1.489 247 V HN 0.628 nan 8.190 nan 0.000 0.502 248 I N 5.064 125.573 120.570 -0.101 0.000 2.452 248 I HA 0.421 4.591 4.170 -0.000 0.000 0.287 248 I C 0.275 176.402 176.117 0.016 0.000 1.079 248 I CA 0.908 62.173 61.300 -0.058 0.000 1.387 248 I CB 1.019 38.995 38.000 -0.040 0.000 1.404 248 I HN 0.397 nan 8.210 nan 0.000 0.522 249 T N 8.657 123.225 114.554 0.025 0.000 2.797 249 T HA 0.582 4.932 4.350 -0.000 0.000 0.279 249 T C -0.457 174.274 174.700 0.052 0.000 0.991 249 T CA -0.299 61.828 62.100 0.046 0.000 0.979 249 T CB 0.846 69.734 68.868 0.034 0.000 0.943 249 T HN 0.651 nan 8.240 nan 0.000 0.444 250 I N 1.793 122.396 120.570 0.055 0.000 2.582 250 I HA 0.695 4.865 4.170 -0.000 0.000 0.292 250 I C 0.383 176.506 176.117 0.010 0.000 1.066 250 I CA -0.156 61.163 61.300 0.031 0.000 1.053 250 I CB 1.518 39.540 38.000 0.036 0.000 1.241 250 I HN 0.772 nan 8.210 nan 0.000 0.421 251 G N 5.340 114.120 108.800 -0.033 0.000 3.361 251 G HA2 -0.057 3.903 3.960 -0.000 0.000 0.200 251 G HA3 -0.057 3.903 3.960 -0.000 0.000 0.200 251 G C 0.777 175.576 174.900 -0.170 0.000 1.355 251 G CA 0.428 45.520 45.100 -0.014 0.000 0.798 251 G HN 0.600 nan 8.290 nan 0.000 0.803 252 N N 1.115 119.620 118.700 -0.325 0.000 2.300 252 N HA -0.027 4.713 4.740 -0.000 0.000 0.179 252 N C 1.569 176.621 175.510 -0.764 0.000 1.016 252 N CA 1.462 54.032 53.050 -0.801 0.000 0.876 252 N CB -0.020 38.181 38.487 -0.475 0.000 0.979 252 N HN 0.265 nan 8.380 nan 0.000 0.432 253 E N 1.425 121.388 120.200 -0.395 0.000 2.085 253 E HA -0.109 4.241 4.350 -0.000 0.000 0.194 253 E C 1.747 178.144 176.600 -0.338 0.000 0.994 253 E CA 0.875 57.088 56.400 -0.313 0.000 0.801 253 E CB -0.177 29.399 29.700 -0.206 0.000 0.743 253 E HN 0.341 nan 8.360 nan 0.000 0.453 254 R N -0.407 119.907 120.500 -0.309 0.000 2.386 254 R HA -0.294 4.046 4.340 -0.000 0.000 0.194 254 R C 2.332 178.413 176.300 -0.364 0.000 1.052 254 R CA 2.579 58.484 56.100 -0.325 0.000 0.564 254 R CB -1.585 28.563 30.300 -0.252 0.000 0.826 254 R HN 0.439 nan 8.270 nan 0.000 0.304 255 F N -0.938 118.774 119.950 -0.396 0.000 2.569 255 F HA 0.274 4.800 4.527 -0.000 0.000 0.295 255 F C 2.516 178.181 175.800 -0.225 0.000 1.115 255 F CA -0.052 57.761 58.000 -0.312 0.000 1.450 255 F CB -0.246 38.613 39.000 -0.235 0.000 1.107 255 F HN -0.070 nan 8.300 nan 0.000 0.563 256 R N 0.341 120.560 120.500 -0.468 0.000 2.093 256 R HA -0.079 4.261 4.340 -0.000 0.000 0.224 256 R C 2.339 178.506 176.300 -0.222 0.000 1.101 256 R CA 1.265 57.134 56.100 -0.385 0.000 0.979 256 R CB -0.810 29.306 30.300 -0.308 0.000 0.877 256 R HN 0.498 nan 8.270 nan 0.000 0.441 257 C N 1.298 120.449 119.300 -0.249 0.000 2.413 257 C HA -0.017 4.443 4.460 -0.000 0.000 0.278 257 C C -0.500 174.406 174.990 -0.140 0.000 1.224 257 C CA 0.988 59.875 59.018 -0.219 0.000 1.732 257 C CB -0.886 26.683 27.740 -0.286 0.000 2.050 257 C HN 0.411 nan 8.230 nan 0.000 0.463 258 P HA -0.080 nan 4.420 nan 0.000 0.225 258 P C 1.118 178.479 177.300 0.103 0.000 1.156 258 P CA 1.613 64.643 63.100 -0.117 0.000 0.787 258 P CB -0.209 31.297 31.700 -0.324 0.000 0.802 259 E N 0.420 120.642 120.200 0.037 0.000 2.150 259 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 259 E C 1.791 178.495 176.600 0.172 0.000 0.985 259 E CA 1.530 57.980 56.400 0.083 0.000 0.814 259 E CB -1.100 28.439 29.700 -0.270 0.000 0.752 259 E HN 0.075 nan 8.360 nan 0.000 0.466 260 T N 0.916 115.553 114.554 0.138 0.000 2.788 260 T HA -0.103 4.247 4.350 -0.000 0.000 0.268 260 T C 1.757 176.507 174.700 0.084 0.000 1.044 260 T CA 1.223 63.438 62.100 0.191 0.000 1.139 260 T CB -0.233 68.809 68.868 0.290 0.000 0.867 260 T HN 0.147 nan 8.240 nan 0.000 0.454 261 L N -0.321 120.908 121.223 0.010 0.000 2.043 261 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 261 L C 2.290 178.996 176.870 -0.273 0.000 1.075 261 L CA 1.526 56.278 54.840 -0.148 0.000 0.752 261 L CB -0.691 41.214 42.059 -0.258 0.000 0.891 261 L HN 0.213 nan 8.230 nan 0.000 0.432 262 F N -0.577 119.367 119.950 -0.011 0.000 2.060 262 F HA -0.131 4.396 4.527 -0.000 0.000 0.295 262 F C 1.609 177.335 175.800 -0.124 0.000 1.120 262 F CA 0.932 58.882 58.000 -0.083 0.000 1.205 262 F CB -0.164 38.768 39.000 -0.114 0.000 0.986 262 F HN 0.059 nan 8.300 nan 0.000 0.470 263 Q N 1.002 120.869 119.800 0.111 0.000 2.490 263 Q HA 0.287 4.627 4.340 -0.000 0.000 0.255 263 Q C -2.480 173.482 176.000 -0.064 0.000 0.997 263 Q CA -2.350 53.448 55.803 -0.009 0.000 0.709 263 Q CB 1.557 30.271 28.738 -0.040 0.000 1.255 263 Q HN -0.059 nan 8.270 nan 0.000 0.486 264 P HA 0.093 nan 4.420 nan 0.000 0.257 264 P C 0.144 177.331 177.300 -0.189 0.000 1.325 264 P CA 0.087 63.141 63.100 -0.077 0.000 0.850 264 P CB 0.557 32.228 31.700 -0.048 0.000 1.324 265 S N -0.470 115.027 115.700 -0.338 0.000 2.528 265 S HA -0.030 4.440 4.470 -0.000 0.000 0.244 265 S C 1.073 175.365 174.600 -0.515 0.000 0.982 265 S CA 0.829 58.773 58.200 -0.428 0.000 0.953 265 S CB -1.058 61.863 63.200 -0.465 0.000 0.754 265 S HN 0.273 nan 8.310 nan 0.000 0.529 266 F N 0.162 120.017 119.950 -0.158 0.000 2.780 266 F HA 0.237 4.764 4.527 -0.000 0.000 0.299 266 F C 1.657 177.246 175.800 -0.351 0.000 1.146 266 F CA 0.093 57.975 58.000 -0.196 0.000 1.428 266 F CB -0.194 38.660 39.000 -0.244 0.000 1.115 266 F HN 0.230 nan 8.300 nan 0.000 0.583 267 I N -0.779 119.584 120.570 -0.345 0.000 2.368 267 I HA 0.196 4.366 4.170 -0.000 0.000 0.238 267 I C 0.972 176.935 176.117 -0.257 0.000 1.076 267 I CA 0.876 61.865 61.300 -0.517 0.000 1.397 267 I CB -0.152 37.546 38.000 -0.504 0.000 1.141 267 I HN 0.075 nan 8.210 nan 0.000 0.430 268 G N 1.597 110.273 108.800 -0.206 0.000 2.733 268 G HA2 0.245 4.205 3.960 -0.000 0.000 0.223 268 G HA3 0.245 4.205 3.960 -0.000 0.000 0.223 268 G C -1.169 173.655 174.900 -0.126 0.000 3.546 268 G CA -0.704 44.303 45.100 -0.155 0.000 0.654 268 G HN -0.074 nan 8.290 nan 0.000 0.432 269 M N 1.395 120.915 119.600 -0.132 0.000 2.602 269 M HA 0.592 5.072 4.480 -0.000 0.000 0.312 269 M C 1.252 177.502 176.300 -0.083 0.000 1.181 269 M CA -1.389 53.853 55.300 -0.095 0.000 0.910 269 M CB 1.852 34.403 32.600 -0.081 0.000 1.723 269 M HN 0.408 nan 8.290 nan 0.000 0.459 270 E N 0.672 120.838 120.200 -0.057 0.000 2.190 270 E HA 0.062 4.412 4.350 -0.000 0.000 0.191 270 E C 0.435 177.015 176.600 -0.033 0.000 0.978 270 E CA 0.661 57.034 56.400 -0.044 0.000 0.839 270 E CB -0.105 29.576 29.700 -0.032 0.000 0.787 270 E HN 0.543 nan 8.360 nan 0.000 0.473 271 S N -0.068 115.616 115.700 -0.028 0.000 2.401 271 S HA 0.526 4.996 4.470 -0.000 0.000 0.249 271 S C 0.872 175.467 174.600 -0.009 0.000 1.237 271 S CA 0.134 58.326 58.200 -0.014 0.000 1.000 271 S CB 0.419 63.613 63.200 -0.010 0.000 1.013 271 S HN 0.461 nan 8.310 nan 0.000 0.494 272 A N -0.501 122.323 122.820 0.007 0.000 3.754 272 A HA 0.761 5.081 4.320 -0.000 0.000 0.165 272 A C 0.792 178.405 177.584 0.048 0.000 1.775 272 A CA 0.399 52.458 52.037 0.035 0.000 1.457 272 A CB -1.047 17.978 19.000 0.041 0.000 1.597 272 A HN 1.816 nan 8.150 nan 0.000 0.658 273 G N -2.706 106.135 108.800 0.070 0.000 2.326 273 G HA2 0.234 4.194 3.960 -0.000 0.000 0.413 273 G HA3 0.234 4.194 3.960 -0.000 0.000 0.413 273 G C 0.238 175.218 174.900 0.132 0.000 1.444 273 G CA -0.109 45.029 45.100 0.064 0.000 1.002 273 G HN 1.048 nan 8.290 nan 0.000 0.649 274 I N 0.192 120.793 120.570 0.051 0.000 2.394 274 I HA -0.094 4.076 4.170 -0.000 0.000 0.251 274 I C 2.543 178.813 176.117 0.254 0.000 1.136 274 I CA 2.192 63.531 61.300 0.063 0.000 1.425 274 I CB -0.209 37.708 38.000 -0.139 0.000 1.079 274 I HN 0.769 nan 8.210 nan 0.000 0.425 275 H N -0.612 118.605 119.070 0.244 0.000 2.319 275 H HA -0.252 4.304 4.556 -0.000 0.000 0.299 275 H C 2.074 177.524 175.328 0.203 0.000 1.092 275 H CA 1.430 57.631 56.048 0.255 0.000 1.302 275 H CB -0.442 29.457 29.762 0.228 0.000 1.373 275 H HN 0.489 nan 8.280 nan 0.000 0.497 276 E N 1.035 121.440 120.200 0.342 0.000 2.028 276 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 276 E C 2.199 178.934 176.600 0.224 0.000 0.988 276 E CA 1.848 58.355 56.400 0.177 0.000 0.799 276 E CB -0.044 29.728 29.700 0.119 0.000 0.755 276 E HN 0.450 nan 8.360 nan 0.000 0.447 277 T N 0.009 114.673 114.554 0.184 0.000 2.684 277 T HA -0.154 4.196 4.350 -0.000 0.000 0.267 277 T C 1.851 176.620 174.700 0.115 0.000 1.036 277 T CA 1.865 64.039 62.100 0.123 0.000 1.148 277 T CB -0.549 68.370 68.868 0.085 0.000 0.863 277 T HN 0.280 nan 8.240 nan 0.000 0.436 278 T N 0.780 115.422 114.554 0.148 0.000 2.833 278 T HA -0.068 4.282 4.350 -0.000 0.000 0.269 278 T C 1.442 176.219 174.700 0.129 0.000 1.054 278 T CA 0.998 63.174 62.100 0.127 0.000 1.135 278 T CB -0.366 68.605 68.868 0.172 0.000 0.869 278 T HN 0.405 nan 8.240 nan 0.000 0.466 279 Y N 2.620 122.977 120.300 0.095 0.000 2.232 279 Y HA -0.144 4.406 4.550 -0.000 0.000 0.256 279 Y C 2.577 178.510 175.900 0.054 0.000 1.061 279 Y CA 1.436 59.609 58.100 0.121 0.000 1.059 279 Y CB -0.840 37.699 38.460 0.132 0.000 1.011 279 Y HN -0.008 nan 8.280 nan 0.000 0.472 280 N N 0.171 118.920 118.700 0.081 0.000 2.122 280 N HA -0.274 4.466 4.740 -0.000 0.000 0.199 280 N C 1.941 177.405 175.510 -0.078 0.000 1.007 280 N CA 2.060 55.113 53.050 0.004 0.000 0.892 280 N CB -0.751 37.791 38.487 0.092 0.000 1.050 280 N HN 0.460 nan 8.380 nan 0.000 0.468 281 S N -0.043 115.622 115.700 -0.058 0.000 2.392 281 S HA -0.111 4.359 4.470 -0.000 0.000 0.232 281 S C 2.001 176.513 174.600 -0.148 0.000 1.041 281 S CA 1.303 59.458 58.200 -0.077 0.000 1.026 281 S CB -0.185 62.989 63.200 -0.043 0.000 0.845 281 S HN 0.407 nan 8.310 nan 0.000 0.465 282 I N 0.546 120.957 120.570 -0.264 0.000 2.406 282 I HA -0.071 4.099 4.170 -0.000 0.000 0.249 282 I C 2.301 178.260 176.117 -0.264 0.000 1.122 282 I CA 0.788 61.872 61.300 -0.359 0.000 1.431 282 I CB -0.331 37.197 38.000 -0.787 0.000 1.087 282 I HN 0.249 nan 8.210 nan 0.000 0.424 283 M N 0.729 120.162 119.600 -0.278 0.000 2.346 283 M HA -0.138 4.342 4.480 -0.000 0.000 0.263 283 M C 0.901 177.133 176.300 -0.114 0.000 1.064 283 M CA 1.142 56.338 55.300 -0.173 0.000 1.083 283 M CB -0.348 32.127 32.600 -0.208 0.000 1.399 283 M HN -0.039 nan 8.290 nan 0.000 0.435 284 K N 0.671 120.997 120.400 -0.122 0.000 2.457 284 K HA 0.239 4.559 4.320 -0.000 0.000 0.226 284 K C -1.482 175.021 176.600 -0.161 0.000 1.114 284 K CA -0.241 55.971 56.287 -0.125 0.000 1.089 284 K CB -0.016 32.427 32.500 -0.094 0.000 1.739 284 K HN 0.185 nan 8.250 nan 0.000 0.473 285 C N 1.171 120.376 119.300 -0.159 0.000 3.311 285 C HA 0.412 4.872 4.460 -0.000 0.000 0.325 285 C C -1.232 173.683 174.990 -0.125 0.000 1.352 285 C CA -1.004 57.918 59.018 -0.159 0.000 1.308 285 C CB 1.479 29.151 27.740 -0.113 0.000 1.619 285 C HN 0.804 nan 8.230 nan 0.000 0.469 286 D N 1.965 122.309 120.400 -0.094 0.000 2.434 286 D HA 0.006 4.646 4.640 -0.000 0.000 0.252 286 D C 1.431 177.698 176.300 -0.055 0.000 1.185 286 D CA 0.519 54.478 54.000 -0.069 0.000 0.886 286 D CB 0.645 41.420 40.800 -0.041 0.000 1.148 286 D HN 0.656 nan 8.370 nan 0.000 0.483 287 I N 3.338 123.881 120.570 -0.045 0.000 2.356 287 I HA -0.368 3.802 4.170 -0.000 0.000 0.259 287 I C 0.697 176.802 176.117 -0.020 0.000 1.096 287 I CA 1.904 63.189 61.300 -0.026 0.000 1.389 287 I CB 0.279 38.265 38.000 -0.024 0.000 1.070 287 I HN 0.424 nan 8.210 nan 0.000 0.445 288 D N -0.235 120.141 120.400 -0.041 0.000 2.479 288 D HA 0.113 4.752 4.640 -0.000 0.000 0.216 288 D C 1.861 178.117 176.300 -0.074 0.000 1.110 288 D CA 0.816 54.789 54.000 -0.045 0.000 0.841 288 D CB 0.197 40.965 40.800 -0.053 0.000 1.040 288 D HN 0.591 nan 8.370 nan 0.000 0.505 289 I N -1.265 119.239 120.570 -0.110 0.000 3.226 289 I HA 0.126 4.296 4.170 -0.000 0.000 0.277 289 I C 2.259 178.384 176.117 0.013 0.000 1.243 289 I CA -0.082 61.145 61.300 -0.122 0.000 1.459 289 I CB -0.092 37.779 38.000 -0.215 0.000 1.093 289 I HN -0.305 nan 8.210 nan 0.000 0.453 290 R N 2.104 122.612 120.500 0.014 0.000 2.103 290 R HA -0.142 4.198 4.340 -0.000 0.000 0.242 290 R C 2.165 178.570 176.300 0.174 0.000 1.142 290 R CA 1.665 57.800 56.100 0.058 0.000 0.960 290 R CB -0.320 30.030 30.300 0.084 0.000 0.858 290 R HN 0.434 nan 8.270 nan 0.000 0.439 291 K N 0.746 121.234 120.400 0.147 0.000 1.987 291 K HA -0.187 4.133 4.320 -0.000 0.000 0.216 291 K C 1.556 178.265 176.600 0.182 0.000 1.051 291 K CA 1.874 58.254 56.287 0.156 0.000 0.942 291 K CB -0.537 32.019 32.500 0.092 0.000 0.722 291 K HN 0.206 nan 8.250 nan 0.000 0.444 292 D N 0.687 121.185 120.400 0.163 0.000 2.312 292 D HA 0.029 4.669 4.640 -0.000 0.000 0.211 292 D C 1.988 178.372 176.300 0.139 0.000 0.964 292 D CA 0.279 54.378 54.000 0.165 0.000 0.877 292 D CB -0.031 40.916 40.800 0.244 0.000 0.924 292 D HN 0.056 nan 8.370 nan 0.000 0.515 293 L N -0.542 120.752 121.223 0.118 0.000 1.988 293 L HA -0.164 4.176 4.340 -0.000 0.000 0.207 293 L C 1.754 178.626 176.870 0.003 0.000 1.071 293 L CA 1.140 55.986 54.840 0.009 0.000 0.744 293 L CB -0.402 41.589 42.059 -0.113 0.000 0.893 293 L HN 0.155 nan 8.230 nan 0.000 0.433 294 Y N -0.670 119.652 120.300 0.037 0.000 2.421 294 Y HA -0.111 4.439 4.550 -0.000 0.000 0.292 294 Y C 2.300 178.228 175.900 0.048 0.000 1.136 294 Y CA 0.474 58.603 58.100 0.049 0.000 1.255 294 Y CB -0.519 37.976 38.460 0.060 0.000 0.991 294 Y HN 0.153 nan 8.280 nan 0.000 0.552 295 A N -0.241 122.701 122.820 0.203 0.000 2.252 295 A HA 0.037 4.357 4.320 -0.000 0.000 0.207 295 A C 0.788 178.417 177.584 0.076 0.000 1.194 295 A CA 0.447 52.556 52.037 0.121 0.000 0.809 295 A CB -0.347 18.712 19.000 0.099 0.000 0.814 295 A HN 0.400 nan 8.150 nan 0.000 0.482 296 N N 1.077 119.815 118.700 0.064 0.000 2.622 296 N HA 0.048 4.788 4.740 -0.000 0.000 0.293 296 N C -1.434 174.087 175.510 0.018 0.000 1.788 296 N CA -0.229 52.834 53.050 0.023 0.000 0.860 296 N CB 0.370 38.849 38.487 -0.014 0.000 1.388 296 N HN 0.336 nan 8.380 nan 0.000 0.496 297 N N 1.627 120.354 118.700 0.044 0.000 2.405 297 N HA 0.124 4.864 4.740 -0.000 0.000 0.260 297 N C 0.269 175.801 175.510 0.036 0.000 1.152 297 N CA 0.178 53.255 53.050 0.045 0.000 0.948 297 N CB 1.796 40.332 38.487 0.081 0.000 1.111 297 N HN 0.067 nan 8.380 nan 0.000 0.485 298 V N 0.135 120.061 119.914 0.020 0.000 2.960 298 V HA 0.710 4.830 4.120 -0.000 0.000 0.315 298 V C -0.168 175.938 176.094 0.020 0.000 1.087 298 V CA -1.000 61.308 62.300 0.013 0.000 0.982 298 V CB 2.294 34.112 31.823 -0.008 0.000 1.039 298 V HN 0.435 nan 8.190 nan 0.000 0.437 299 M N 2.017 121.629 119.600 0.020 0.000 2.550 299 M HA 0.742 5.222 4.480 -0.000 0.000 0.292 299 M C -0.642 175.665 176.300 0.012 0.000 1.221 299 M CA -0.353 54.962 55.300 0.024 0.000 0.873 299 M CB 2.582 35.204 32.600 0.036 0.000 1.727 299 M HN 0.831 nan 8.290 nan 0.000 0.459 300 S N -0.233 115.473 115.700 0.011 0.000 2.547 300 S HA 0.912 5.382 4.470 -0.000 0.000 0.270 300 S C -0.521 174.078 174.600 -0.002 0.000 1.150 300 S CA 0.315 58.518 58.200 0.005 0.000 0.850 300 S CB 2.168 65.379 63.200 0.017 0.000 1.118 300 S HN 1.214 nan 8.310 nan 0.000 0.461 301 G N 1.282 110.072 108.800 -0.017 0.000 2.500 301 G HA2 0.151 4.111 3.960 -0.000 0.000 0.209 301 G HA3 0.151 4.111 3.960 -0.000 0.000 0.209 301 G C 0.560 175.404 174.900 -0.093 0.000 1.283 301 G CA 0.195 45.276 45.100 -0.032 0.000 0.960 301 G HN 1.369 nan 8.290 nan 0.000 0.528 302 G N -2.029 106.703 108.800 -0.114 0.000 2.559 302 G HA2 0.310 4.270 3.960 -0.000 0.000 0.209 302 G HA3 0.310 4.270 3.960 -0.000 0.000 0.209 302 G C 1.613 176.355 174.900 -0.263 0.000 1.151 302 G CA 1.976 46.973 45.100 -0.173 0.000 0.824 302 G HN 1.188 nan 8.290 nan 0.000 0.543 303 T N 1.514 115.919 114.554 -0.248 0.000 3.035 303 T HA -0.053 4.297 4.350 -0.000 0.000 0.268 303 T C 2.594 177.107 174.700 -0.312 0.000 1.109 303 T CA 1.652 63.545 62.100 -0.345 0.000 1.119 303 T CB -0.244 68.532 68.868 -0.153 0.000 0.900 303 T HN 0.500 nan 8.240 nan 0.000 0.503 304 T N 0.021 114.471 114.554 -0.174 0.000 3.118 304 T HA 0.142 4.492 4.350 -0.000 0.000 0.260 304 T C 1.628 176.272 174.700 -0.094 0.000 1.139 304 T CA 0.261 62.314 62.100 -0.079 0.000 1.085 304 T CB -0.329 68.521 68.868 -0.030 0.000 0.934 304 T HN 0.213 nan 8.240 nan 0.000 0.518 305 M N 0.627 120.097 119.600 -0.216 0.000 2.618 305 M HA 0.220 4.700 4.480 -0.000 0.000 0.240 305 M C -0.294 175.962 176.300 -0.074 0.000 1.123 305 M CA 0.030 55.238 55.300 -0.154 0.000 1.060 305 M CB -0.653 31.831 32.600 -0.194 0.000 1.535 305 M HN 0.346 nan 8.290 nan 0.000 0.507 306 Y N 2.018 122.341 120.300 0.038 0.000 2.480 306 Y HA 0.051 4.601 4.550 -0.000 0.000 0.338 306 Y C -1.527 174.419 175.900 0.077 0.000 1.220 306 Y CA -1.890 56.249 58.100 0.065 0.000 1.430 306 Y CB -0.304 38.213 38.460 0.096 0.000 1.311 306 Y HN 0.139 nan 8.280 nan 0.000 0.575 307 P HA 0.095 nan 4.420 nan 0.000 0.272 307 P C 0.678 178.084 177.300 0.177 0.000 1.230 307 P CA 0.470 63.675 63.100 0.174 0.000 0.788 307 P CB 0.753 32.534 31.700 0.135 0.000 0.949 308 G N 0.852 109.700 108.800 0.080 0.000 2.189 308 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.267 308 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.267 308 G C 0.764 175.713 174.900 0.082 0.000 0.975 308 G CA 0.371 45.505 45.100 0.057 0.000 0.644 308 G HN 0.557 nan 8.290 nan 0.000 0.537 309 I N 0.302 120.953 120.570 0.134 0.000 2.852 309 I HA 0.308 4.478 4.170 -0.000 0.000 0.264 309 I C 2.814 179.011 176.117 0.132 0.000 1.179 309 I CA 1.446 62.852 61.300 0.177 0.000 1.480 309 I CB -0.139 38.036 38.000 0.291 0.000 1.111 309 I HN 0.271 nan 8.210 nan 0.000 0.441 310 A N 0.570 123.446 122.820 0.094 0.000 1.902 310 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 310 A C 1.900 179.510 177.584 0.043 0.000 1.181 310 A CA 2.001 54.081 52.037 0.071 0.000 0.623 310 A CB -0.653 18.378 19.000 0.051 0.000 0.818 310 A HN 0.446 nan 8.150 nan 0.000 0.443 311 D N -0.630 119.782 120.400 0.020 0.000 2.104 311 D HA -0.192 4.448 4.640 -0.000 0.000 0.194 311 D C 2.111 178.392 176.300 -0.031 0.000 0.994 311 D CA 1.664 55.659 54.000 -0.007 0.000 0.830 311 D CB -0.233 40.554 40.800 -0.022 0.000 0.959 311 D HN 0.299 nan 8.370 nan 0.000 0.452 312 R N 0.332 120.798 120.500 -0.056 0.000 2.081 312 R HA -0.098 4.242 4.340 -0.000 0.000 0.235 312 R C 2.217 178.443 176.300 -0.124 0.000 1.131 312 R CA 0.989 56.980 56.100 -0.183 0.000 0.960 312 R CB -0.347 29.760 30.300 -0.322 0.000 0.856 312 R HN 0.044 nan 8.270 nan 0.000 0.436 313 M N 0.078 119.698 119.600 0.033 0.000 2.065 313 M HA -0.140 4.340 4.480 -0.000 0.000 0.259 313 M C 2.164 178.518 176.300 0.089 0.000 1.071 313 M CA 1.836 57.208 55.300 0.119 0.000 1.109 313 M CB -1.459 31.229 32.600 0.146 0.000 1.313 313 M HN 0.152 nan 8.290 nan 0.000 0.408 314 Q N 0.809 120.644 119.800 0.058 0.000 2.226 314 Q HA -0.138 4.202 4.340 -0.000 0.000 0.204 314 Q C 1.911 177.929 176.000 0.029 0.000 0.975 314 Q CA 1.832 57.664 55.803 0.048 0.000 0.866 314 Q CB -0.304 28.453 28.738 0.032 0.000 0.915 314 Q HN 0.521 nan 8.270 nan 0.000 0.440 315 K N 0.100 120.502 120.400 0.003 0.000 1.964 315 K HA -0.167 4.153 4.320 -0.000 0.000 0.218 315 K C 1.467 178.074 176.600 0.013 0.000 1.043 315 K CA 1.869 58.149 56.287 -0.012 0.000 0.966 315 K CB -0.124 32.343 32.500 -0.055 0.000 0.739 315 K HN 0.347 nan 8.250 nan 0.000 0.443 316 E N 0.148 120.367 120.200 0.032 0.000 2.474 316 E HA -0.006 4.344 4.350 -0.000 0.000 0.194 316 E C 1.884 178.555 176.600 0.118 0.000 1.041 316 E CA -0.094 56.370 56.400 0.107 0.000 0.874 316 E CB 0.345 30.177 29.700 0.221 0.000 0.914 316 E HN 0.323 nan 8.360 nan 0.000 0.498 317 I N 1.394 122.047 120.570 0.138 0.000 2.233 317 I HA -0.161 4.009 4.170 -0.000 0.000 0.243 317 I C 2.235 178.388 176.117 0.060 0.000 1.093 317 I CA 1.337 62.734 61.300 0.162 0.000 1.380 317 I CB -1.393 36.776 38.000 0.280 0.000 1.067 317 I HN 0.040 nan 8.210 nan 0.000 0.413 318 T N 1.717 116.301 114.554 0.050 0.000 2.759 318 T HA -0.157 4.193 4.350 -0.000 0.000 0.269 318 T C 2.045 176.707 174.700 -0.064 0.000 1.042 318 T CA 1.587 63.685 62.100 -0.004 0.000 1.140 318 T CB -0.376 68.496 68.868 0.006 0.000 0.864 318 T HN 0.448 nan 8.240 nan 0.000 0.455 319 A N 1.071 123.852 122.820 -0.064 0.000 1.972 319 A HA 0.066 4.386 4.320 -0.000 0.000 0.219 319 A C 2.231 179.702 177.584 -0.188 0.000 1.169 319 A CA 1.059 53.041 52.037 -0.091 0.000 0.635 319 A CB -0.710 18.265 19.000 -0.041 0.000 0.810 319 A HN 0.515 nan 8.150 nan 0.000 0.446 320 L N -0.895 120.125 121.223 -0.339 0.000 2.313 320 L HA 0.115 4.455 4.340 -0.000 0.000 0.214 320 L C 1.578 178.045 176.870 -0.671 0.000 1.119 320 L CA 0.186 54.659 54.840 -0.613 0.000 0.809 320 L CB -0.504 40.903 42.059 -1.087 0.000 0.933 320 L HN 0.375 nan 8.230 nan 0.000 0.449 321 A N 0.653 123.213 122.820 -0.433 0.000 2.304 321 A HA 0.478 4.798 4.320 -0.000 0.000 0.271 321 A C -2.022 175.515 177.584 -0.078 0.000 1.091 321 A CA -1.111 50.842 52.037 -0.140 0.000 0.812 321 A CB -0.344 18.636 19.000 -0.033 0.000 1.056 321 A HN -0.051 nan 8.150 nan 0.000 0.489 322 P HA 0.118 nan 4.420 nan 0.000 0.275 322 P C 0.902 178.178 177.300 -0.040 0.000 1.266 322 P CA 0.279 63.364 63.100 -0.025 0.000 0.793 322 P CB 0.619 32.316 31.700 -0.005 0.000 1.074 323 S N -0.717 114.964 115.700 -0.031 0.000 2.382 323 S HA -0.162 4.308 4.470 -0.000 0.000 0.228 323 S C 1.772 176.354 174.600 -0.031 0.000 1.027 323 S CA 1.965 60.148 58.200 -0.030 0.000 0.991 323 S CB -2.015 61.173 63.200 -0.021 0.000 0.823 323 S HN 0.680 nan 8.310 nan 0.000 0.469 324 T N -1.378 113.158 114.554 -0.030 0.000 2.857 324 T HA 0.174 4.524 4.350 -0.000 0.000 0.266 324 T C 0.703 175.377 174.700 -0.044 0.000 1.048 324 T CA 0.523 62.606 62.100 -0.029 0.000 1.139 324 T CB -0.413 68.442 68.868 -0.021 0.000 0.874 324 T HN 0.324 nan 8.240 nan 0.000 0.455 325 M N 1.237 120.792 119.600 -0.075 0.000 2.409 325 M HA 0.578 5.058 4.480 -0.000 0.000 0.329 325 M C -0.660 175.548 176.300 -0.153 0.000 1.180 325 M CA -1.178 54.044 55.300 -0.129 0.000 1.053 325 M CB 1.181 33.656 32.600 -0.207 0.000 1.586 325 M HN -0.108 nan 8.290 nan 0.000 0.461 326 K N 3.248 123.562 120.400 -0.143 0.000 2.464 326 K HA 0.531 4.851 4.320 -0.000 0.000 0.253 326 K C -1.643 174.952 176.600 -0.009 0.000 0.933 326 K CA -0.569 55.678 56.287 -0.066 0.000 0.801 326 K CB 1.772 34.263 32.500 -0.016 0.000 1.271 326 K HN 0.602 nan 8.250 nan 0.000 0.430 327 I N 2.454 123.046 120.570 0.037 0.000 2.354 327 I HA 0.356 4.526 4.170 -0.000 0.000 0.292 327 I C 0.187 176.360 176.117 0.094 0.000 0.989 327 I CA -0.675 60.696 61.300 0.118 0.000 1.188 327 I CB 1.142 39.219 38.000 0.128 0.000 1.342 327 I HN 0.389 nan 8.210 nan 0.000 0.457 328 K N 7.331 127.794 120.400 0.105 0.000 2.449 328 K HA 0.493 4.813 4.320 -0.000 0.000 0.257 328 K C -1.045 175.603 176.600 0.080 0.000 0.989 328 K CA -0.531 55.801 56.287 0.075 0.000 0.916 328 K CB 1.058 33.594 32.500 0.060 0.000 1.136 328 K HN 0.430 nan 8.250 nan 0.000 0.439 329 I N 5.277 125.890 120.570 0.073 0.000 2.396 329 I HA 0.300 4.470 4.170 -0.000 0.000 0.292 329 I C 0.105 176.252 176.117 0.050 0.000 0.999 329 I CA -0.884 60.458 61.300 0.070 0.000 1.310 329 I CB 0.873 38.921 38.000 0.079 0.000 1.404 329 I HN 0.534 nan 8.210 nan 0.000 0.496 330 I N 3.816 124.411 120.570 0.043 0.000 2.404 330 I HA 0.391 4.561 4.170 -0.000 0.000 0.293 330 I C 1.041 177.175 176.117 0.029 0.000 0.992 330 I CA -0.135 61.182 61.300 0.029 0.000 1.149 330 I CB 1.979 39.990 38.000 0.018 0.000 1.315 330 I HN 0.697 nan 8.210 nan 0.000 0.446 331 A N 6.610 129.444 122.820 0.024 0.000 2.123 331 A HA 0.219 4.539 4.320 -0.000 0.000 0.214 331 A C -1.425 176.170 177.584 0.018 0.000 1.152 331 A CA 0.240 52.292 52.037 0.024 0.000 0.728 331 A CB -1.211 17.801 19.000 0.020 0.000 0.814 331 A HN 0.584 nan 8.150 nan 0.000 0.464 332 P HA 0.135 nan 4.420 nan 0.000 0.264 332 P C -2.691 174.609 177.300 0.000 0.000 1.236 332 P CA -0.673 62.431 63.100 0.006 0.000 0.811 332 P CB 0.484 32.186 31.700 0.004 0.000 0.840 333 P HA 0.141 nan 4.420 nan 0.000 0.211 333 P C 0.531 177.811 177.300 -0.032 0.000 1.856 333 P CA -0.191 62.898 63.100 -0.018 0.000 0.962 333 P CB -0.015 31.679 31.700 -0.010 0.000 1.785 334 E N 0.586 120.770 120.200 -0.027 0.000 2.435 334 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 334 E C 1.510 178.061 176.600 -0.080 0.000 1.029 334 E CA 0.017 56.395 56.400 -0.036 0.000 0.865 334 E CB -0.316 29.385 29.700 0.001 0.000 0.833 334 E HN 0.245 nan 8.360 nan 0.000 0.510 335 R N 1.109 121.568 120.500 -0.070 0.000 2.346 335 R HA 0.091 4.431 4.340 -0.000 0.000 0.208 335 R C 1.394 177.645 176.300 -0.082 0.000 1.052 335 R CA 0.377 56.447 56.100 -0.051 0.000 1.116 335 R CB -0.146 30.136 30.300 -0.031 0.000 1.003 335 R HN 0.043 nan 8.270 nan 0.000 0.482 336 K N -0.096 120.181 120.400 -0.206 0.000 2.296 336 K HA -0.037 4.283 4.320 -0.000 0.000 0.200 336 K C 0.160 176.648 176.600 -0.187 0.000 1.048 336 K CA 0.797 56.902 56.287 -0.304 0.000 0.966 336 K CB 0.275 32.426 32.500 -0.582 0.000 0.754 336 K HN 0.264 nan 8.250 nan 0.000 0.466 337 Y N -1.110 119.234 120.300 0.074 0.000 2.527 337 Y HA 0.218 4.768 4.550 -0.000 0.000 0.247 337 Y C 1.621 177.605 175.900 0.140 0.000 1.138 337 Y CA -0.557 57.625 58.100 0.138 0.000 1.228 337 Y CB 0.418 38.985 38.460 0.179 0.000 1.252 337 Y HN -0.087 nan 8.280 nan 0.000 0.531 338 S N -0.278 115.542 115.700 0.200 0.000 2.419 338 S HA -0.153 4.317 4.470 -0.000 0.000 0.235 338 S C 2.154 176.808 174.600 0.091 0.000 1.019 338 S CA 1.432 59.704 58.200 0.119 0.000 0.982 338 S CB -0.404 62.832 63.200 0.059 0.000 0.789 338 S HN 0.255 nan 8.310 nan 0.000 0.490 339 V N -0.009 119.978 119.914 0.122 0.000 2.270 339 V HA -0.160 3.960 4.120 -0.000 0.000 0.245 339 V C 1.912 178.059 176.094 0.088 0.000 1.043 339 V CA 1.698 64.059 62.300 0.102 0.000 1.014 339 V CB -0.714 31.188 31.823 0.131 0.000 0.645 339 V HN 0.687 nan 8.190 nan 0.000 0.447 340 W N 0.565 121.908 121.300 0.073 0.000 2.363 340 W HA -0.133 4.527 4.660 -0.000 0.000 0.296 340 W C 2.189 178.726 176.519 0.030 0.000 1.212 340 W CA 1.555 58.926 57.345 0.044 0.000 1.260 340 W CB -0.276 29.197 29.460 0.022 0.000 1.131 340 W HN 0.189 nan 8.180 nan 0.000 0.530 341 I N 0.261 120.744 120.570 -0.145 0.000 2.127 341 I HA -0.294 3.876 4.170 -0.000 0.000 0.241 341 I C 2.688 178.651 176.117 -0.258 0.000 1.075 341 I CA 1.749 62.918 61.300 -0.218 0.000 1.334 341 I CB -1.422 36.577 38.000 -0.001 0.000 1.040 341 I HN 0.130 nan 8.210 nan 0.000 0.405 342 G N 0.559 109.270 108.800 -0.148 0.000 2.513 342 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 342 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 342 G C 1.678 176.458 174.900 -0.200 0.000 1.160 342 G CA 1.089 46.109 45.100 -0.133 0.000 0.767 342 G HN 0.528 nan 8.290 nan 0.000 0.571 343 G N 0.125 108.778 108.800 -0.244 0.000 2.433 343 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 343 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 343 G C 2.114 176.814 174.900 -0.333 0.000 1.186 343 G CA 1.649 46.603 45.100 -0.244 0.000 0.779 343 G HN 0.516 nan 8.290 nan 0.000 0.543 344 S N -0.009 115.312 115.700 -0.633 0.000 2.356 344 S HA -0.075 4.395 4.470 -0.000 0.000 0.223 344 S C 2.332 176.747 174.600 -0.309 0.000 1.032 344 S CA 1.038 58.893 58.200 -0.575 0.000 1.005 344 S CB -0.208 62.352 63.200 -1.067 0.000 0.867 344 S HN 0.180 nan 8.310 nan 0.000 0.449 345 I N 1.163 121.553 120.570 -0.300 0.000 2.546 345 I HA -0.011 4.159 4.170 -0.000 0.000 0.255 345 I C 2.151 178.118 176.117 -0.249 0.000 1.163 345 I CA 0.730 61.899 61.300 -0.220 0.000 1.457 345 I CB -1.060 36.825 38.000 -0.191 0.000 1.092 345 I HN 0.351 nan 8.210 nan 0.000 0.434 346 L N 1.308 122.343 121.223 -0.313 0.000 2.162 346 L HA 0.093 4.433 4.340 -0.000 0.000 0.205 346 L C 2.607 179.196 176.870 -0.468 0.000 1.086 346 L CA 1.603 56.139 54.840 -0.508 0.000 0.778 346 L CB -0.743 40.917 42.059 -0.666 0.000 0.928 346 L HN 0.136 nan 8.230 nan 0.000 0.446 347 A N -0.983 121.761 122.820 -0.127 0.000 1.903 347 A HA -0.288 4.032 4.320 -0.000 0.000 0.219 347 A C 2.351 179.994 177.584 0.098 0.000 1.191 347 A CA 2.214 54.337 52.037 0.143 0.000 0.638 347 A CB -1.153 17.924 19.000 0.129 0.000 0.823 347 A HN 0.517 nan 8.150 nan 0.000 0.451 348 S N -0.705 114.993 115.700 -0.004 0.000 2.421 348 S HA -0.172 4.298 4.470 -0.000 0.000 0.239 348 S C 0.684 175.275 174.600 -0.016 0.000 1.054 348 S CA 1.122 59.315 58.200 -0.012 0.000 1.035 348 S CB -0.636 62.526 63.200 -0.062 0.000 0.840 348 S HN 0.457 nan 8.310 nan 0.000 0.475 349 L N 1.060 122.251 121.223 -0.054 0.000 2.292 349 L HA 0.248 4.588 4.340 -0.000 0.000 0.284 349 L C 1.490 178.343 176.870 -0.027 0.000 1.065 349 L CA -0.262 54.534 54.840 -0.074 0.000 0.806 349 L CB 1.217 43.172 42.059 -0.174 0.000 1.175 349 L HN 0.030 nan 8.230 nan 0.000 0.431 350 S N 2.062 117.748 115.700 -0.023 0.000 2.425 350 S HA -0.321 4.149 4.470 -0.000 0.000 0.256 350 S C 1.842 176.426 174.600 -0.026 0.000 1.101 350 S CA 2.742 60.934 58.200 -0.014 0.000 1.188 350 S CB -0.167 63.023 63.200 -0.017 0.000 1.085 350 S HN 0.896 nan 8.310 nan 0.000 0.439 351 T N 0.840 115.374 114.554 -0.033 0.000 2.649 351 T HA -0.192 4.158 4.350 -0.000 0.000 0.268 351 T C 1.388 176.072 174.700 -0.027 0.000 1.036 351 T CA 1.927 64.013 62.100 -0.023 0.000 1.157 351 T CB -0.717 68.129 68.868 -0.037 0.000 0.861 351 T HN 0.562 nan 8.240 nan 0.000 0.445 352 F N 1.375 121.141 119.950 -0.307 0.000 2.234 352 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 352 F C 2.692 178.038 175.800 -0.756 0.000 1.087 352 F CA 0.413 58.088 58.000 -0.540 0.000 1.340 352 F CB 0.008 38.687 39.000 -0.535 0.000 1.031 352 F HN 0.090 nan 8.300 nan 0.000 0.500 353 Q N -0.004 119.548 119.800 -0.414 0.000 2.297 353 Q HA -0.240 4.100 4.340 -0.000 0.000 0.208 353 Q C 1.912 177.793 176.000 -0.199 0.000 0.981 353 Q CA 0.968 56.524 55.803 -0.411 0.000 0.876 353 Q CB -0.569 28.183 28.738 0.024 0.000 0.921 353 Q HN 0.495 nan 8.270 nan 0.000 0.446 354 Q N -0.017 119.679 119.800 -0.173 0.000 2.269 354 Q HA 0.088 4.428 4.340 -0.000 0.000 0.201 354 Q C 1.931 177.851 176.000 -0.134 0.000 0.946 354 Q CA 0.500 56.260 55.803 -0.071 0.000 0.877 354 Q CB 0.112 28.837 28.738 -0.021 0.000 0.963 354 Q HN 0.458 nan 8.270 nan 0.000 0.472 355 M N -1.276 118.095 119.600 -0.381 0.000 2.374 355 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 355 M C 0.286 176.277 176.300 -0.514 0.000 1.067 355 M CA 0.394 55.347 55.300 -0.578 0.000 1.103 355 M CB -0.307 31.631 32.600 -1.103 0.000 1.402 355 M HN 0.109 nan 8.290 nan 0.000 0.444 356 W N 1.909 122.893 121.300 -0.526 0.000 2.579 356 W HA -0.094 4.566 4.660 -0.000 0.000 0.335 356 W C -0.187 176.298 176.519 -0.057 0.000 1.143 356 W CA -0.621 56.549 57.345 -0.293 0.000 1.323 356 W CB 0.086 29.417 29.460 -0.216 0.000 1.161 356 W HN 0.100 nan 8.180 nan 0.000 0.567 357 I N 3.821 124.615 120.570 0.374 0.000 2.281 357 I HA 0.082 4.252 4.170 -0.000 0.000 0.293 357 I C 0.264 176.505 176.117 0.207 0.000 1.085 357 I CA -0.365 61.100 61.300 0.275 0.000 1.257 357 I CB 0.005 38.189 38.000 0.307 0.000 1.430 357 I HN 0.168 nan 8.210 nan 0.000 0.489 358 T N 5.958 120.601 114.554 0.149 0.000 2.814 358 T HA 0.039 4.389 4.350 -0.000 0.000 0.297 358 T C 1.376 176.151 174.700 0.125 0.000 0.956 358 T CA -0.494 61.657 62.100 0.084 0.000 1.123 358 T CB 1.278 70.176 68.868 0.051 0.000 0.902 358 T HN 0.551 nan 8.240 nan 0.000 0.528 359 K N 2.648 123.135 120.400 0.146 0.000 2.090 359 K HA -0.337 3.983 4.320 -0.000 0.000 0.218 359 K C 2.175 178.790 176.600 0.026 0.000 1.055 359 K CA 2.232 58.606 56.287 0.146 0.000 0.941 359 K CB -0.296 32.286 32.500 0.135 0.000 0.722 359 K HN 0.687 nan 8.250 nan 0.000 0.458 360 Q N 1.047 120.863 119.800 0.026 0.000 2.124 360 Q HA -0.246 4.094 4.340 -0.000 0.000 0.215 360 Q C 1.738 177.743 176.000 0.007 0.000 1.015 360 Q CA 3.053 58.861 55.803 0.009 0.000 0.890 360 Q CB -0.380 28.367 28.738 0.015 0.000 0.966 360 Q HN 0.701 nan 8.270 nan 0.000 0.412 361 E N -1.875 118.351 120.200 0.045 0.000 2.285 361 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 361 E C 1.868 178.500 176.600 0.054 0.000 0.997 361 E CA 0.824 57.255 56.400 0.051 0.000 0.845 361 E CB -0.616 29.132 29.700 0.080 0.000 0.782 361 E HN 0.618 nan 8.360 nan 0.000 0.491 362 Y N 2.372 122.593 120.300 -0.132 0.000 2.220 362 Y HA -0.126 4.424 4.550 -0.000 0.000 0.291 362 Y C 1.536 177.283 175.900 -0.256 0.000 1.129 362 Y CA 1.896 59.838 58.100 -0.263 0.000 1.161 362 Y CB -0.004 38.004 38.460 -0.754 0.000 0.997 362 Y HN -0.080 nan 8.280 nan 0.000 0.522 363 D N 0.186 120.454 120.400 -0.219 0.000 2.218 363 D HA -0.161 4.479 4.640 -0.000 0.000 0.204 363 D C 1.928 178.101 176.300 -0.213 0.000 0.976 363 D CA 1.462 55.307 54.000 -0.259 0.000 0.853 363 D CB -0.115 40.614 40.800 -0.119 0.000 0.939 363 D HN 0.516 nan 8.370 nan 0.000 0.481 364 E N 0.498 120.614 120.200 -0.140 0.000 2.016 364 E HA -0.036 4.314 4.350 -0.000 0.000 0.190 364 E C 1.920 178.449 176.600 -0.117 0.000 0.985 364 E CA 1.333 57.673 56.400 -0.101 0.000 0.802 364 E CB -0.111 29.560 29.700 -0.049 0.000 0.762 364 E HN 0.133 nan 8.360 nan 0.000 0.448 365 A N -0.239 122.511 122.820 -0.117 0.000 1.878 365 A HA 0.406 4.726 4.320 -0.000 0.000 0.213 365 A C 1.368 178.857 177.584 -0.159 0.000 1.192 365 A CA 1.320 53.303 52.037 -0.091 0.000 0.619 365 A CB -0.795 18.194 19.000 -0.017 0.000 0.837 365 A HN 0.535 nan 8.150 nan 0.000 0.446 366 G N -1.650 106.956 108.800 -0.323 0.000 2.582 366 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.222 366 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.222 366 G C -2.003 172.769 174.900 -0.214 0.000 1.311 366 G CA -0.153 44.679 45.100 -0.447 0.000 0.915 366 G HN 0.201 nan 8.290 nan 0.000 0.528 367 P HA -0.024 nan 4.420 nan 0.000 0.234 367 P C 1.736 179.182 177.300 0.243 0.000 1.167 367 P CA 1.852 65.149 63.100 0.329 0.000 0.763 367 P CB -0.201 31.680 31.700 0.302 0.000 0.835 368 S N -1.010 114.769 115.700 0.131 0.000 2.547 368 S HA -0.112 4.358 4.470 -0.000 0.000 0.235 368 S C 1.816 176.539 174.600 0.205 0.000 0.980 368 S CA 0.103 58.388 58.200 0.142 0.000 0.941 368 S CB -1.356 61.850 63.200 0.009 0.000 0.763 368 S HN -0.076 nan 8.310 nan 0.000 0.532 369 I N 1.774 122.463 120.570 0.199 0.000 2.145 369 I HA -0.163 4.007 4.170 -0.000 0.000 0.244 369 I C 2.370 178.605 176.117 0.196 0.000 1.075 369 I CA 1.110 62.533 61.300 0.204 0.000 1.332 369 I CB -0.667 37.488 38.000 0.259 0.000 1.033 369 I HN 0.299 nan 8.210 nan 0.000 0.410 370 V N 0.607 120.641 119.914 0.200 0.000 2.594 370 V HA -0.291 3.829 4.120 -0.000 0.000 0.253 370 V C 2.454 178.557 176.094 0.014 0.000 1.069 370 V CA 1.933 64.284 62.300 0.085 0.000 1.082 370 V CB -0.881 30.969 31.823 0.045 0.000 0.680 370 V HN 0.529 nan 8.190 nan 0.000 0.469 371 H N -0.522 118.592 119.070 0.074 0.000 2.423 371 H HA -0.110 4.446 4.556 -0.000 0.000 0.297 371 H C 2.450 177.820 175.328 0.070 0.000 1.075 371 H CA 1.825 57.911 56.048 0.064 0.000 1.342 371 H CB 0.274 30.070 29.762 0.057 0.000 1.395 371 H HN 0.297 nan 8.280 nan 0.000 0.530 372 R N 1.262 121.862 120.500 0.167 0.000 2.140 372 R HA -0.024 4.316 4.340 -0.000 0.000 0.213 372 R C 2.106 178.489 176.300 0.139 0.000 1.059 372 R CA 0.872 57.054 56.100 0.137 0.000 1.000 372 R CB 0.093 30.469 30.300 0.126 0.000 0.910 372 R HN -0.023 nan 8.270 nan 0.000 0.455 373 K N -0.034 120.441 120.400 0.125 0.000 1.986 373 K HA 0.109 4.429 4.320 -0.000 0.000 0.215 373 K C -0.290 176.385 176.600 0.126 0.000 1.033 373 K CA 1.413 57.778 56.287 0.131 0.000 0.962 373 K CB -0.474 32.095 32.500 0.116 0.000 0.755 373 K HN 0.165 nan 8.250 nan 0.000 0.444 374 C N 2.618 121.895 119.300 -0.038 0.000 2.566 374 C HA 0.346 4.806 4.460 -0.000 0.000 0.393 374 C C 0.168 175.169 174.990 0.019 0.000 1.309 374 C CA -1.370 57.491 59.018 -0.261 0.000 1.801 374 C CB -1.629 25.659 27.740 -0.753 0.000 2.493 374 C HN 0.232 nan 8.230 nan 0.000 0.575 375 F N 0.000 120.019 119.950 0.115 0.000 2.286 375 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 375 F CA 0.000 58.077 58.000 0.128 0.000 1.383 375 F CB 0.000 39.120 39.000 0.201 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574