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 2a3z_1_A DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPRHQGVM VGMGQKDSYV DATA SEQUENCE GDEAQSKRGI LTLKYPIEXG IITNWDDMEK IWHHTFYNEL RVAPEEHPTL DATA SEQUENCE LTEAPLNPKA NREKMTQIMF ETFNVPAMYV AIQAVLSLYA SGRTTGIVLD DATA SEQUENCE SGDGVTHNVP IYEGYALPHA IMRLDLAGRD LTDYLMKILT ERGYSFVTTA DATA SEQUENCE EREIVRDIKE KLCYVALDFE NEMATAASSS SLEKSYELPD GQVITIGNER DATA SEQUENCE FRCPETLFQP SFIGMESAGI HETTYNSIMK CDIDIRKDLY ANNVMSGGTT DATA SEQUENCE MYPGIADRMQ KEITALAPST MKIKIIAPPE RKYSVWIGGS ILASLSTFQQ DATA SEQUENCE MWITKQEYDE A 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.727 174.700 0.045 0.000 1.109 5 T CA 0.000 62.077 62.100 -0.039 0.000 1.349 5 T CB 0.000 68.847 68.868 -0.035 0.000 0.612 6 T N 0.992 115.633 114.554 0.145 0.000 2.767 6 T HA 0.836 5.185 4.350 -0.001 0.000 0.288 6 T C 0.501 175.369 174.700 0.280 0.000 0.963 6 T CA -0.160 62.066 62.100 0.210 0.000 1.019 6 T CB 1.518 70.520 68.868 0.223 0.000 0.923 6 T HN 0.714 nan 8.240 nan 0.000 0.468 7 A N 4.150 127.085 122.820 0.193 0.000 2.332 7 A HA 0.694 5.013 4.320 -0.001 0.000 0.258 7 A C 0.158 177.822 177.584 0.134 0.000 1.087 7 A CA -0.885 51.237 52.037 0.141 0.000 0.802 7 A CB 0.176 19.320 19.000 0.241 0.000 1.042 7 A HN 0.935 nan 8.150 nan 0.000 0.489 8 L N 1.137 122.390 121.223 0.049 0.000 2.334 8 L HA 0.562 4.901 4.340 -0.001 0.000 0.275 8 L C -0.772 176.100 176.870 0.005 0.000 1.036 8 L CA -0.862 53.947 54.840 -0.051 0.000 0.807 8 L CB 1.672 43.669 42.059 -0.103 0.000 1.231 8 L HN 0.376 nan 8.230 nan 0.000 0.438 9 V N 1.512 121.407 119.914 -0.032 0.000 2.407 9 V HA 0.275 4.394 4.120 -0.001 0.000 0.291 9 V C -0.604 175.541 176.094 0.086 0.000 1.018 9 V CA -0.535 61.703 62.300 -0.104 0.000 0.842 9 V CB 1.716 33.192 31.823 -0.578 0.000 0.996 9 V HN 0.888 nan 8.190 nan 0.000 0.426 10 C N 4.547 123.868 119.300 0.035 0.000 2.316 10 C HA 0.652 5.112 4.460 -0.001 0.000 0.324 10 C C -0.572 174.484 174.990 0.110 0.000 1.226 10 C CA -0.469 58.602 59.018 0.088 0.000 1.450 10 C CB 0.333 28.066 27.740 -0.012 0.000 2.123 10 C HN 0.954 nan 8.230 nan 0.000 0.454 11 D N 4.389 124.895 120.400 0.178 0.000 2.454 11 D HA 0.316 4.955 4.640 -0.001 0.000 0.225 11 D C -0.345 176.001 176.300 0.076 0.000 1.081 11 D CA 0.056 54.140 54.000 0.140 0.000 0.864 11 D CB 0.381 41.312 40.800 0.219 0.000 1.040 11 D HN 0.704 nan 8.370 nan 0.000 0.517 12 N N 2.205 120.949 118.700 0.072 0.000 2.426 12 N HA 0.586 5.325 4.740 -0.001 0.000 0.257 12 N C 0.064 175.569 175.510 -0.010 0.000 1.002 12 N CA -0.588 52.469 53.050 0.012 0.000 0.942 12 N CB 1.835 40.358 38.487 0.059 0.000 1.112 12 N HN 0.390 nan 8.380 nan 0.000 0.499 13 G N -0.210 108.563 108.800 -0.045 0.000 2.644 13 G HA2 0.210 4.169 3.960 -0.001 0.000 0.307 13 G HA3 0.210 4.169 3.960 -0.001 0.000 0.307 13 G C 0.503 175.386 174.900 -0.028 0.000 1.250 13 G CA -0.587 44.499 45.100 -0.022 0.000 0.996 13 G HN 0.449 nan 8.290 nan 0.000 0.489 14 S N -0.511 115.187 115.700 -0.004 0.000 2.387 14 S HA -0.120 4.349 4.470 -0.001 0.000 0.230 14 S C 2.155 176.801 174.600 0.077 0.000 1.035 14 S CA 1.920 60.132 58.200 0.019 0.000 1.014 14 S CB -0.155 63.044 63.200 -0.001 0.000 0.836 14 S HN 0.847 nan 8.310 nan 0.000 0.466 15 G N -0.434 108.394 108.800 0.047 0.000 2.798 15 G HA2 0.448 4.407 3.960 -0.001 0.000 0.200 15 G HA3 0.448 4.407 3.960 -0.001 0.000 0.200 15 G C 0.165 175.074 174.900 0.014 0.000 1.092 15 G CA -0.213 44.937 45.100 0.083 0.000 0.800 15 G HN 0.329 nan 8.290 nan 0.000 0.566 16 L N 1.116 122.310 121.223 -0.048 0.000 2.381 16 L HA 0.557 4.896 4.340 -0.001 0.000 0.268 16 L C -0.864 175.864 176.870 -0.236 0.000 0.997 16 L CA -1.079 53.678 54.840 -0.140 0.000 0.818 16 L CB 2.954 44.965 42.059 -0.080 0.000 1.310 16 L HN -0.218 nan 8.230 nan 0.000 0.416 17 V N 2.237 121.846 119.914 -0.509 0.000 2.432 17 V HA 0.317 4.437 4.120 -0.001 0.000 0.275 17 V C -0.221 175.580 176.094 -0.488 0.000 1.043 17 V CA -0.576 61.380 62.300 -0.574 0.000 0.925 17 V CB 1.305 32.456 31.823 -1.120 0.000 0.985 17 V HN 0.554 nan 8.190 nan 0.000 0.466 18 K N 3.991 124.257 120.400 -0.224 0.000 2.339 18 K HA 0.809 5.128 4.320 -0.001 0.000 0.264 18 K C -0.415 176.117 176.600 -0.114 0.000 0.986 18 K CA -0.007 56.140 56.287 -0.233 0.000 0.866 18 K CB 1.853 34.265 32.500 -0.147 0.000 1.103 18 K HN 0.849 nan 8.250 nan 0.000 0.441 19 A N 1.616 124.300 122.820 -0.227 0.000 2.449 19 A HA 0.936 5.255 4.320 -0.001 0.000 0.302 19 A C -0.341 177.168 177.584 -0.126 0.000 1.048 19 A CA -0.179 51.844 52.037 -0.022 0.000 0.708 19 A CB 1.691 20.672 19.000 -0.031 0.000 1.274 19 A HN 0.692 nan 8.150 nan 0.000 0.410 20 G N -0.326 108.551 108.800 0.129 0.000 2.428 20 G HA2 0.556 4.515 3.960 -0.001 0.000 0.305 20 G HA3 0.556 4.515 3.960 -0.001 0.000 0.305 20 G C -1.730 173.176 174.900 0.010 0.000 1.260 20 G CA -0.592 44.526 45.100 0.030 0.000 0.853 20 G HN 0.579 nan 8.290 nan 0.000 0.480 21 F N 1.304 121.492 119.950 0.396 0.000 2.443 21 F HA 0.689 5.215 4.527 -0.001 0.000 0.335 21 F C 0.943 176.864 175.800 0.202 0.000 1.104 21 F CA -0.332 57.795 58.000 0.212 0.000 1.013 21 F CB 2.116 41.177 39.000 0.103 0.000 1.136 21 F HN 0.635 nan 8.300 nan 0.000 0.470 22 A N 1.824 124.778 122.820 0.223 0.000 2.511 22 A HA 0.446 4.765 4.320 -0.001 0.000 0.242 22 A C 1.203 178.865 177.584 0.131 0.000 1.069 22 A CA 0.777 52.858 52.037 0.073 0.000 0.763 22 A CB -0.641 18.406 19.000 0.077 0.000 1.001 22 A HN 1.564 nan 8.150 nan 0.000 0.498 23 G N 1.974 110.819 108.800 0.075 0.000 2.232 23 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.226 23 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.226 23 G C -0.007 174.977 174.900 0.140 0.000 0.996 23 G CA 0.309 45.463 45.100 0.091 0.000 0.626 23 G HN 0.790 nan 8.290 nan 0.000 0.509 24 D N 0.855 121.403 120.400 0.247 0.000 2.329 24 D HA 0.458 5.097 4.640 -0.001 0.000 0.246 24 D C 1.195 177.696 176.300 0.334 0.000 1.111 24 D CA 0.203 54.371 54.000 0.280 0.000 0.941 24 D CB 0.935 41.946 40.800 0.352 0.000 1.169 24 D HN 0.282 nan 8.370 nan 0.000 0.441 25 D N -0.793 119.742 120.400 0.226 0.000 2.339 25 D HA 0.203 4.842 4.640 -0.001 0.000 0.217 25 D C -0.206 176.227 176.300 0.223 0.000 1.050 25 D CA -0.231 53.904 54.000 0.224 0.000 0.856 25 D CB 0.209 41.087 40.800 0.131 0.000 0.922 25 D HN 0.270 nan 8.370 nan 0.000 0.518 26 A N 0.351 123.210 122.820 0.065 0.000 2.604 26 A HA 0.593 4.913 4.320 -0.001 0.000 0.295 26 A C -2.931 174.030 177.584 -1.038 0.000 1.067 26 A CA -1.437 50.392 52.037 -0.347 0.000 0.683 26 A CB 1.295 20.165 19.000 -0.218 0.000 1.281 26 A HN -0.085 nan 8.150 nan 0.000 0.407 27 P HA 0.116 nan 4.420 nan 0.000 0.267 27 P C 0.227 177.065 177.300 -0.770 0.000 1.200 27 P CA -0.052 62.021 63.100 -1.711 0.000 0.772 27 P CB 0.634 31.400 31.700 -1.557 0.000 0.855 28 R N 1.473 121.706 120.500 -0.445 0.000 2.119 28 R HA 0.131 4.470 4.340 -0.001 0.000 0.222 28 R C 0.735 176.934 176.300 -0.169 0.000 1.088 28 R CA 0.782 56.769 56.100 -0.189 0.000 0.984 28 R CB -0.172 30.130 30.300 0.003 0.000 0.884 28 R HN 0.555 nan 8.270 nan 0.000 0.447 29 A N 1.023 123.725 122.820 -0.197 0.000 2.343 29 A HA 0.564 4.883 4.320 -0.001 0.000 0.308 29 A C -0.851 176.686 177.584 -0.079 0.000 1.092 29 A CA -0.522 51.492 52.037 -0.038 0.000 0.751 29 A CB 1.850 20.906 19.000 0.093 0.000 1.203 29 A HN -0.056 nan 8.150 nan 0.000 0.452 30 V N 3.234 123.140 119.914 -0.014 0.000 2.531 30 V HA 0.795 4.914 4.120 -0.001 0.000 0.301 30 V C -0.837 175.327 176.094 0.116 0.000 1.034 30 V CA -0.409 61.848 62.300 -0.071 0.000 0.865 30 V CB 0.718 32.481 31.823 -0.101 0.000 0.995 30 V HN 0.997 nan 8.190 nan 0.000 0.424 31 F N 3.429 123.367 119.950 -0.020 0.000 2.693 31 F HA 0.839 5.366 4.527 -0.001 0.000 0.309 31 F C -3.245 172.546 175.800 -0.015 0.000 1.129 31 F CA -3.039 54.958 58.000 -0.004 0.000 0.948 31 F CB 1.294 40.307 39.000 0.022 0.000 1.315 31 F HN 0.242 nan 8.300 nan 0.000 0.447 32 P HA 0.052 nan 4.420 nan 0.000 0.264 32 P C -0.098 177.204 177.300 0.002 0.000 1.193 32 P CA 0.100 63.226 63.100 0.043 0.000 0.763 32 P CB 1.097 32.824 31.700 0.045 0.000 0.810 33 S N 3.697 119.333 115.700 -0.106 0.000 4.069 33 S HA 0.260 4.730 4.470 -0.001 0.000 0.192 33 S C -0.030 174.412 174.600 -0.263 0.000 1.441 33 S CA -0.333 57.779 58.200 -0.147 0.000 0.994 33 S CB -1.661 61.458 63.200 -0.136 0.000 1.456 33 S HN 0.241 nan 8.310 nan 0.000 0.458 34 I N 2.013 122.426 120.570 -0.261 0.000 2.608 34 I HA 0.474 4.643 4.170 -0.001 0.000 0.295 34 I C -0.889 175.089 176.117 -0.232 0.000 1.049 34 I CA -0.993 60.051 61.300 -0.426 0.000 1.063 34 I CB 2.444 40.172 38.000 -0.453 0.000 1.248 34 I HN -0.004 nan 8.210 nan 0.000 0.424 35 V N 3.574 123.362 119.914 -0.210 0.000 2.540 35 V HA 0.759 4.878 4.120 -0.001 0.000 0.302 35 V C 0.163 176.208 176.094 -0.081 0.000 1.035 35 V CA -0.539 61.691 62.300 -0.117 0.000 0.873 35 V CB 1.669 33.437 31.823 -0.093 0.000 0.992 35 V HN 0.895 nan 8.190 nan 0.000 0.428 36 G N 3.475 112.265 108.800 -0.017 0.000 2.530 36 G HA2 0.703 4.662 3.960 -0.001 0.000 0.316 36 G HA3 0.703 4.662 3.960 -0.001 0.000 0.316 36 G C -0.883 174.055 174.900 0.064 0.000 1.298 36 G CA -0.839 44.274 45.100 0.022 0.000 0.948 36 G HN 0.608 nan 8.290 nan 0.000 0.486 37 R N 2.408 122.928 120.500 0.034 0.000 2.445 37 R HA 0.364 4.703 4.340 -0.001 0.000 0.308 37 R C -2.628 173.695 176.300 0.039 0.000 0.961 37 R CA -1.647 54.469 56.100 0.027 0.000 0.862 37 R CB 2.169 32.464 30.300 -0.008 0.000 1.144 37 R HN 0.300 nan 8.270 nan 0.000 0.447 38 P HA -0.037 nan 4.420 nan 0.000 0.262 38 P C 0.054 177.338 177.300 -0.027 0.000 1.182 38 P CA 0.252 63.387 63.100 0.059 0.000 0.761 38 P CB 0.616 32.366 31.700 0.084 0.000 0.795 39 R N 1.821 122.266 120.500 -0.091 0.000 2.200 39 R HA 0.036 4.375 4.340 -0.001 0.000 0.208 39 R C 0.611 176.555 176.300 -0.593 0.000 1.033 39 R CA 0.837 56.748 56.100 -0.316 0.000 1.000 39 R CB -0.061 30.002 30.300 -0.394 0.000 0.906 39 R HN 0.673 nan 8.270 nan 0.000 0.462 40 H N -0.462 118.624 119.070 0.028 0.000 2.907 40 H HA 0.289 4.844 4.556 -0.001 0.000 0.361 40 H C -0.666 174.678 175.328 0.026 0.000 1.194 40 H CA -0.906 55.156 56.048 0.023 0.000 1.152 40 H CB 1.376 31.151 29.762 0.021 0.000 1.867 40 H HN -0.230 nan 8.280 nan 0.000 0.561 41 Q N 0.237 120.128 119.800 0.152 0.000 2.256 41 Q HA 0.579 4.919 4.340 -0.001 0.000 0.254 41 Q C 0.322 176.371 176.000 0.081 0.000 0.916 41 Q CA -0.083 55.773 55.803 0.087 0.000 0.932 41 Q CB 1.799 30.573 28.738 0.060 0.000 1.207 41 Q HN 0.958 nan 8.270 nan 0.000 0.426 42 G N -0.360 108.481 108.800 0.067 0.000 2.327 42 G HA2 0.467 4.427 3.960 -0.001 0.000 0.291 42 G HA3 0.467 4.427 3.960 -0.001 0.000 0.291 42 G C -1.655 173.281 174.900 0.061 0.000 1.290 42 G CA -0.154 44.981 45.100 0.057 0.000 0.857 42 G HN 0.914 nan 8.290 nan 0.000 0.520 43 V N -2.996 116.952 119.914 0.056 0.000 3.078 43 V HA 0.869 4.988 4.120 -0.001 0.000 0.311 43 V C -0.004 176.129 176.094 0.065 0.000 1.138 43 V CA -1.350 60.987 62.300 0.063 0.000 1.007 43 V CB 1.981 33.831 31.823 0.044 0.000 1.045 43 V HN 0.875 nan 8.190 nan 0.000 0.432 44 M N 2.060 121.708 119.600 0.081 0.000 2.233 44 M HA 0.390 4.869 4.480 -0.001 0.000 0.350 44 M C 0.093 176.422 176.300 0.047 0.000 1.176 44 M CA -0.346 54.992 55.300 0.065 0.000 1.150 44 M CB 1.048 33.699 32.600 0.085 0.000 1.530 44 M HN 0.639 nan 8.290 nan 0.000 0.459 45 V N 2.949 122.883 119.914 0.034 0.000 2.644 45 V HA 0.132 4.251 4.120 -0.001 0.000 0.305 45 V C 1.444 177.555 176.094 0.028 0.000 1.053 45 V CA 1.656 63.972 62.300 0.026 0.000 1.186 45 V CB -0.178 31.657 31.823 0.020 0.000 0.895 45 V HN 1.167 nan 8.190 nan 0.000 0.490 46 G N 4.132 112.947 108.800 0.025 0.000 2.162 46 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.260 46 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.260 46 G C -0.060 174.857 174.900 0.028 0.000 0.976 46 G CA 0.412 45.527 45.100 0.024 0.000 0.655 46 G HN 0.465 nan 8.290 nan 0.000 0.533 47 M N -0.168 119.452 119.600 0.034 0.000 2.716 47 M HA 0.672 5.151 4.480 -0.001 0.000 0.307 47 M C 0.892 177.209 176.300 0.029 0.000 1.223 47 M CA -0.448 54.874 55.300 0.037 0.000 0.871 47 M CB 1.159 33.794 32.600 0.058 0.000 1.739 47 M HN 0.284 nan 8.290 nan 0.000 0.475 48 G N 0.296 109.107 108.800 0.019 0.000 2.557 48 G HA2 0.418 4.378 3.960 -0.001 0.000 0.292 48 G HA3 0.418 4.378 3.960 -0.001 0.000 0.292 48 G C -0.634 174.269 174.900 0.005 0.000 1.237 48 G CA -0.285 44.820 45.100 0.009 0.000 0.978 48 G HN 0.653 nan 8.290 nan 0.000 0.498 49 Q N -0.098 119.701 119.800 -0.002 0.000 2.289 49 Q HA 0.239 4.578 4.340 -0.001 0.000 0.273 49 Q C -0.165 175.805 176.000 -0.050 0.000 1.029 49 Q CA 0.578 56.377 55.803 -0.008 0.000 0.896 49 Q CB 0.458 29.195 28.738 -0.002 0.000 1.182 49 Q HN 0.307 nan 8.270 nan 0.000 0.385 50 K N 3.451 123.797 120.400 -0.090 0.000 2.159 50 K HA 0.108 4.427 4.320 -0.001 0.000 0.266 50 K C 0.061 176.547 176.600 -0.189 0.000 0.975 50 K CA -0.198 55.960 56.287 -0.214 0.000 0.865 50 K CB 1.207 33.413 32.500 -0.490 0.000 1.087 50 K HN 0.879 nan 8.250 nan 0.000 0.446 51 D N 0.270 120.569 120.400 -0.168 0.000 2.289 51 D HA -0.086 4.553 4.640 -0.001 0.000 0.207 51 D C 0.104 176.324 176.300 -0.134 0.000 0.966 51 D CA 0.369 54.298 54.000 -0.118 0.000 0.868 51 D CB 0.406 41.156 40.800 -0.085 0.000 0.943 51 D HN 0.360 nan 8.370 nan 0.000 0.514 52 S N -1.373 114.191 115.700 -0.227 0.000 2.552 52 S HA 0.509 4.979 4.470 -0.001 0.000 0.272 52 S C -1.590 172.801 174.600 -0.349 0.000 1.150 52 S CA -1.027 57.063 58.200 -0.183 0.000 0.849 52 S CB 1.108 64.253 63.200 -0.092 0.000 1.113 52 S HN 0.100 nan 8.310 nan 0.000 0.458 53 Y N 0.126 120.392 120.300 -0.057 0.000 2.468 53 Y HA 0.754 5.303 4.550 -0.001 0.000 0.342 53 Y C -0.100 175.704 175.900 -0.160 0.000 1.021 53 Y CA -0.883 57.164 58.100 -0.088 0.000 1.079 53 Y CB 2.112 40.528 38.460 -0.073 0.000 1.226 53 Y HN 0.675 nan 8.280 nan 0.000 0.460 54 V N 1.751 121.580 119.914 -0.142 0.000 2.769 54 V HA 0.814 4.933 4.120 -0.001 0.000 0.312 54 V C 0.435 176.271 176.094 -0.430 0.000 1.061 54 V CA -0.179 61.908 62.300 -0.355 0.000 0.931 54 V CB 1.167 32.624 31.823 -0.611 0.000 1.010 54 V HN 1.089 nan 8.190 nan 0.000 0.433 55 G N 3.268 111.952 108.800 -0.193 0.000 2.527 55 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.268 55 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.268 55 G C 0.513 175.407 174.900 -0.010 0.000 1.175 55 G CA 0.517 45.614 45.100 -0.005 0.000 0.962 55 G HN 0.633 nan 8.290 nan 0.000 0.560 56 D N 0.467 120.880 120.400 0.023 0.000 2.149 56 D HA -0.081 4.559 4.640 -0.001 0.000 0.198 56 D C 2.100 178.385 176.300 -0.025 0.000 0.990 56 D CA 1.602 55.614 54.000 0.020 0.000 0.839 56 D CB -0.135 40.688 40.800 0.037 0.000 0.948 56 D HN 0.609 nan 8.370 nan 0.000 0.460 57 E N 0.295 120.472 120.200 -0.038 0.000 2.107 57 E HA -0.084 4.265 4.350 -0.001 0.000 0.191 57 E C 2.088 178.588 176.600 -0.167 0.000 0.982 57 E CA 0.551 56.903 56.400 -0.080 0.000 0.809 57 E CB 0.106 29.813 29.700 0.012 0.000 0.756 57 E HN 0.141 nan 8.360 nan 0.000 0.459 58 A N 1.063 123.832 122.820 -0.086 0.000 1.883 58 A HA -0.285 4.034 4.320 -0.001 0.000 0.217 58 A C 2.094 179.621 177.584 -0.095 0.000 1.186 58 A CA 1.928 53.916 52.037 -0.082 0.000 0.624 58 A CB -0.611 18.362 19.000 -0.046 0.000 0.822 58 A HN 0.222 nan 8.150 nan 0.000 0.444 59 Q N 0.922 120.682 119.800 -0.067 0.000 2.084 59 Q HA -0.149 4.190 4.340 -0.001 0.000 0.202 59 Q C 2.078 178.048 176.000 -0.051 0.000 0.978 59 Q CA 2.790 58.569 55.803 -0.040 0.000 0.844 59 Q CB -0.511 28.222 28.738 -0.009 0.000 0.898 59 Q HN 0.698 nan 8.270 nan 0.000 0.426 60 S N -1.333 114.323 115.700 -0.073 0.000 2.496 60 S HA 0.072 4.541 4.470 -0.001 0.000 0.224 60 S C 1.224 175.761 174.600 -0.106 0.000 0.996 60 S CA 0.350 58.508 58.200 -0.070 0.000 0.927 60 S CB 0.060 63.225 63.200 -0.059 0.000 0.774 60 S HN 0.361 nan 8.310 nan 0.000 0.524 61 K N 1.140 121.436 120.400 -0.173 0.000 2.455 61 K HA 0.235 4.554 4.320 -0.001 0.000 0.206 61 K C 1.806 178.326 176.600 -0.134 0.000 1.027 61 K CA -0.249 55.913 56.287 -0.209 0.000 1.113 61 K CB 0.287 32.521 32.500 -0.444 0.000 0.850 61 K HN 0.489 nan 8.250 nan 0.000 0.503 62 R N 0.073 120.524 120.500 -0.082 0.000 2.139 62 R HA -0.109 4.230 4.340 -0.001 0.000 0.243 62 R C 1.797 178.091 176.300 -0.011 0.000 1.145 62 R CA 1.773 57.850 56.100 -0.037 0.000 0.976 62 R CB -0.793 29.499 30.300 -0.012 0.000 0.866 62 R HN 0.120 nan 8.270 nan 0.000 0.449 63 G N 2.360 111.155 108.800 -0.008 0.000 2.470 63 G HA2 -0.165 3.795 3.960 -0.001 0.000 0.220 63 G HA3 -0.165 3.795 3.960 -0.001 0.000 0.220 63 G C 1.485 176.408 174.900 0.037 0.000 1.121 63 G CA 0.855 45.964 45.100 0.015 0.000 0.766 63 G HN 0.577 nan 8.290 nan 0.000 0.553 64 I N -2.045 118.544 120.570 0.032 0.000 3.904 64 I HA 0.486 4.656 4.170 -0.001 0.000 0.333 64 I C -0.026 176.128 176.117 0.062 0.000 1.361 64 I CA -0.349 60.998 61.300 0.078 0.000 1.116 64 I CB 0.127 38.177 38.000 0.082 0.000 1.028 64 I HN -0.141 nan 8.210 nan 0.000 0.398 65 L N 0.206 121.448 121.223 0.032 0.000 2.303 65 L HA 0.584 4.924 4.340 -0.001 0.000 0.266 65 L C -0.216 176.661 176.870 0.012 0.000 1.011 65 L CA -0.758 54.100 54.840 0.029 0.000 0.818 65 L CB 2.036 44.116 42.059 0.036 0.000 1.326 65 L HN -0.080 nan 8.230 nan 0.000 0.435 66 T N 2.724 117.280 114.554 0.003 0.000 2.743 66 T HA 0.509 4.859 4.350 -0.001 0.000 0.292 66 T C -0.120 174.582 174.700 0.004 0.000 0.972 66 T CA -0.386 61.715 62.100 0.002 0.000 0.967 66 T CB 0.438 69.299 68.868 -0.012 0.000 0.926 66 T HN 0.223 nan 8.240 nan 0.000 0.459 67 L N 3.866 125.097 121.223 0.013 0.000 2.334 67 L HA 0.561 4.900 4.340 -0.001 0.000 0.277 67 L C 0.497 177.373 176.870 0.011 0.000 1.075 67 L CA -0.738 54.097 54.840 -0.008 0.000 0.804 67 L CB 0.834 42.896 42.059 0.005 0.000 1.174 67 L HN 0.370 nan 8.230 nan 0.000 0.438 68 K N 2.682 123.050 120.400 -0.053 0.000 2.427 68 K HA 0.395 4.714 4.320 -0.001 0.000 0.252 68 K C -1.609 174.911 176.600 -0.132 0.000 0.931 68 K CA -0.779 55.500 56.287 -0.013 0.000 0.793 68 K CB 2.440 34.923 32.500 -0.028 0.000 1.211 68 K HN 0.295 nan 8.250 nan 0.000 0.426 69 Y N 2.827 123.090 120.300 -0.063 0.000 2.700 69 Y HA 0.155 4.704 4.550 -0.001 0.000 0.333 69 Y C -1.341 174.491 175.900 -0.114 0.000 1.036 69 Y CA -1.894 56.158 58.100 -0.080 0.000 1.287 69 Y CB 0.769 39.188 38.460 -0.067 0.000 1.132 69 Y HN 0.460 nan 8.280 nan 0.000 0.510 70 P HA -0.012 nan 4.420 nan 0.000 0.237 70 P C -0.023 177.161 177.300 -0.193 0.000 1.178 70 P CA 1.044 64.047 63.100 -0.162 0.000 0.766 70 P CB 0.783 32.339 31.700 -0.240 0.000 0.876 71 I N 0.422 120.923 120.570 -0.115 0.000 2.362 71 I HA 0.260 4.430 4.170 -0.001 0.000 0.289 71 I C 0.606 176.698 176.117 -0.042 0.000 0.994 71 I CA -0.615 60.618 61.300 -0.112 0.000 1.158 71 I CB 1.663 39.599 38.000 -0.107 0.000 1.315 71 I HN -0.171 nan 8.210 nan 0.000 0.451 75 I N 2.290 122.856 120.570 -0.007 0.000 2.412 75 I HA 0.468 4.637 4.170 -0.001 0.000 0.296 75 I C 0.042 176.093 176.117 -0.109 0.000 0.987 75 I CA -1.073 60.212 61.300 -0.024 0.000 1.180 75 I CB 1.643 39.643 38.000 0.001 0.000 1.340 75 I HN -0.064 nan 8.210 nan 0.000 0.455 76 I N 5.429 125.886 120.570 -0.188 0.000 2.517 76 I HA 0.015 4.185 4.170 -0.001 0.000 0.285 76 I C 1.312 177.119 176.117 -0.517 0.000 1.106 76 I CA 0.380 61.401 61.300 -0.466 0.000 1.402 76 I CB 0.760 38.283 38.000 -0.795 0.000 1.399 76 I HN 0.730 nan 8.210 nan 0.000 0.535 77 T N 0.607 114.888 114.554 -0.454 0.000 3.004 77 T HA 0.154 4.503 4.350 -0.001 0.000 0.266 77 T C 0.413 174.910 174.700 -0.337 0.000 0.986 77 T CA -0.294 61.626 62.100 -0.300 0.000 0.902 77 T CB 0.074 68.863 68.868 -0.133 0.000 1.118 77 T HN 0.450 nan 8.240 nan 0.000 0.522 78 N N -0.149 118.265 118.700 -0.478 0.000 2.577 78 N HA 0.273 5.012 4.740 -0.001 0.000 0.275 78 N C -0.626 174.661 175.510 -0.372 0.000 1.091 78 N CA -0.720 52.152 53.050 -0.297 0.000 0.843 78 N CB 0.903 39.294 38.487 -0.160 0.000 1.295 78 N HN 0.273 nan 8.380 nan 0.000 0.530 79 W N 1.599 122.894 121.300 -0.007 0.000 2.436 79 W HA 0.045 4.704 4.660 -0.001 0.000 0.284 79 W C 1.495 178.020 176.519 0.011 0.000 1.225 79 W CA 0.147 57.496 57.345 0.006 0.000 1.271 79 W CB 0.365 29.859 29.460 0.056 0.000 1.114 79 W HN 0.447 nan 8.180 nan 0.000 0.559 80 D N 0.259 120.774 120.400 0.192 0.000 2.117 80 D HA -0.161 4.478 4.640 -0.001 0.000 0.198 80 D C 1.493 177.827 176.300 0.058 0.000 0.982 80 D CA 1.461 55.536 54.000 0.124 0.000 0.828 80 D CB -0.547 40.303 40.800 0.083 0.000 0.967 80 D HN 0.112 nan 8.370 nan 0.000 0.464 81 D N 0.119 120.514 120.400 -0.009 0.000 2.144 81 D HA -0.121 4.518 4.640 -0.001 0.000 0.199 81 D C 1.974 178.205 176.300 -0.116 0.000 0.984 81 D CA 0.537 54.500 54.000 -0.062 0.000 0.834 81 D CB -0.189 40.552 40.800 -0.099 0.000 0.955 81 D HN 0.103 nan 8.370 nan 0.000 0.465 82 M N 0.966 120.445 119.600 -0.202 0.000 2.175 82 M HA -0.095 4.384 4.480 -0.001 0.000 0.264 82 M C 1.701 177.823 176.300 -0.297 0.000 1.063 82 M CA 1.348 56.384 55.300 -0.441 0.000 1.119 82 M CB -0.125 32.071 32.600 -0.674 0.000 1.377 82 M HN -0.066 nan 8.290 nan 0.000 0.415 83 E N -0.532 119.721 120.200 0.089 0.000 2.077 83 E HA -0.209 4.140 4.350 -0.001 0.000 0.193 83 E C 1.951 178.810 176.600 0.431 0.000 0.989 83 E CA 1.049 57.702 56.400 0.421 0.000 0.800 83 E CB -0.068 29.847 29.700 0.358 0.000 0.746 83 E HN 0.470 nan 8.360 nan 0.000 0.452 84 K N 0.572 121.102 120.400 0.217 0.000 2.032 84 K HA -0.158 4.162 4.320 -0.001 0.000 0.209 84 K C 2.221 178.964 176.600 0.238 0.000 1.048 84 K CA 1.010 57.418 56.287 0.201 0.000 0.927 84 K CB -0.370 32.171 32.500 0.068 0.000 0.712 84 K HN 0.206 nan 8.250 nan 0.000 0.441 85 I N -0.313 120.312 120.570 0.092 0.000 2.226 85 I HA -0.272 3.897 4.170 -0.001 0.000 0.245 85 I C 2.340 178.571 176.117 0.190 0.000 1.100 85 I CA 1.112 62.465 61.300 0.088 0.000 1.374 85 I CB -0.252 37.688 38.000 -0.101 0.000 1.057 85 I HN 0.250 nan 8.210 nan 0.000 0.413 86 W N 0.298 121.664 121.300 0.110 0.000 2.418 86 W HA -0.146 4.514 4.660 -0.001 0.000 0.292 86 W C 2.649 179.042 176.519 -0.210 0.000 1.213 86 W CA 1.109 58.333 57.345 -0.202 0.000 1.283 86 W CB -1.357 27.988 29.460 -0.192 0.000 1.119 86 W HN 0.320 nan 8.180 nan 0.000 0.542 87 H N -0.567 118.808 119.070 0.509 0.000 2.289 87 H HA -0.256 4.299 4.556 -0.001 0.000 0.296 87 H C 2.158 177.744 175.328 0.430 0.000 1.091 87 H CA 2.568 59.018 56.048 0.669 0.000 1.274 87 H CB -0.466 29.690 29.762 0.656 0.000 1.364 87 H HN 0.194 nan 8.280 nan 0.000 0.490 88 H N 0.030 119.275 119.070 0.291 0.000 2.353 88 H HA -0.096 4.459 4.556 -0.001 0.000 0.300 88 H C 2.114 177.406 175.328 -0.060 0.000 1.090 88 H CA 2.564 58.673 56.048 0.101 0.000 1.327 88 H CB -0.169 29.605 29.762 0.019 0.000 1.383 88 H HN 0.272 nan 8.280 nan 0.000 0.508 89 T N 0.473 115.001 114.554 -0.042 0.000 2.607 89 T HA -0.195 4.154 4.350 -0.001 0.000 0.267 89 T C 1.640 176.139 174.700 -0.336 0.000 1.049 89 T CA 1.782 63.775 62.100 -0.178 0.000 1.162 89 T CB -0.586 68.206 68.868 -0.127 0.000 0.863 89 T HN 0.187 nan 8.240 nan 0.000 0.424 90 F N 0.384 120.172 119.950 -0.270 0.000 2.051 90 F HA 0.003 4.529 4.527 -0.001 0.000 0.296 90 F C 2.301 177.834 175.800 -0.444 0.000 1.122 90 F CA 0.859 58.572 58.000 -0.478 0.000 1.201 90 F CB -1.157 37.356 39.000 -0.811 0.000 0.978 90 F HN 0.181 nan 8.300 nan 0.000 0.472 91 Y N -0.662 119.609 120.300 -0.048 0.000 2.314 91 Y HA -0.017 4.533 4.550 -0.001 0.000 0.294 91 Y C 2.084 177.908 175.900 -0.127 0.000 1.119 91 Y CA 1.268 59.312 58.100 -0.094 0.000 1.179 91 Y CB -0.946 37.399 38.460 -0.191 0.000 1.025 91 Y HN 0.078 nan 8.280 nan 0.000 0.541 92 N N -0.897 117.732 118.700 -0.118 0.000 2.368 92 N HA -0.073 4.666 4.740 -0.001 0.000 0.178 92 N C 1.554 176.888 175.510 -0.293 0.000 1.021 92 N CA 0.693 53.598 53.050 -0.241 0.000 0.875 92 N CB 0.194 38.414 38.487 -0.444 0.000 1.020 92 N HN 0.176 nan 8.380 nan 0.000 0.433 93 E N 0.924 120.885 120.200 -0.399 0.000 2.057 93 E HA 0.054 4.403 4.350 -0.001 0.000 0.190 93 E C 1.852 178.379 176.600 -0.122 0.000 0.969 93 E CA 0.679 56.913 56.400 -0.275 0.000 0.812 93 E CB 0.027 29.543 29.700 -0.307 0.000 0.777 93 E HN 0.329 nan 8.360 nan 0.000 0.455 94 L N 0.004 121.156 121.223 -0.117 0.000 2.477 94 L HA 0.165 4.504 4.340 -0.001 0.000 0.220 94 L C 0.281 177.180 176.870 0.048 0.000 1.106 94 L CA 0.039 54.848 54.840 -0.052 0.000 0.851 94 L CB -0.045 41.893 42.059 -0.202 0.000 0.994 94 L HN 0.043 nan 8.230 nan 0.000 0.462 95 R N 0.375 120.878 120.500 0.004 0.000 3.264 95 R HA -0.134 4.205 4.340 -0.001 0.000 0.251 95 R C -0.598 175.750 176.300 0.079 0.000 0.971 95 R CA 0.417 56.547 56.100 0.049 0.000 0.658 95 R CB -2.104 28.230 30.300 0.058 0.000 1.095 95 R HN 0.305 nan 8.270 nan 0.000 0.443 96 V N -3.329 116.603 119.914 0.030 0.000 3.019 96 V HA 0.920 5.039 4.120 -0.001 0.000 0.317 96 V C 0.413 176.484 176.094 -0.038 0.000 1.094 96 V CA -0.737 61.599 62.300 0.060 0.000 1.000 96 V CB 2.206 34.026 31.823 -0.006 0.000 1.060 96 V HN 0.224 nan 8.190 nan 0.000 0.443 97 A N 2.611 125.463 122.820 0.053 0.000 2.260 97 A HA 0.713 5.032 4.320 -0.001 0.000 0.312 97 A C -1.282 176.230 177.584 -0.120 0.000 1.321 97 A CA -1.590 50.422 52.037 -0.042 0.000 0.928 97 A CB 0.517 19.533 19.000 0.027 0.000 1.158 97 A HN 0.775 nan 8.150 nan 0.000 0.542 98 P HA -0.196 nan 4.420 nan 0.000 0.218 98 P C 1.007 178.102 177.300 -0.342 0.000 1.149 98 P CA 1.228 63.914 63.100 -0.690 0.000 0.817 98 P CB 0.184 30.993 31.700 -1.485 0.000 0.785 99 E N 0.988 121.068 120.200 -0.200 0.000 2.401 99 E HA -0.188 4.161 4.350 -0.001 0.000 0.199 99 E C 1.060 177.566 176.600 -0.157 0.000 1.023 99 E CA 1.060 57.385 56.400 -0.125 0.000 0.859 99 E CB -0.838 28.832 29.700 -0.051 0.000 0.780 99 E HN 0.420 nan 8.360 nan 0.000 0.523 100 E N -0.054 120.011 120.200 -0.225 0.000 2.474 100 E HA 0.075 4.425 4.350 -0.001 0.000 0.195 100 E C -0.212 176.028 176.600 -0.601 0.000 1.039 100 E CA 0.055 56.217 56.400 -0.397 0.000 0.881 100 E CB 0.264 29.677 29.700 -0.477 0.000 0.970 100 E HN 0.290 nan 8.360 nan 0.000 0.486 101 H N 0.446 119.416 119.070 -0.167 0.000 2.840 101 H HA 0.242 4.798 4.556 -0.001 0.000 0.340 101 H C -2.577 172.595 175.328 -0.259 0.000 1.004 101 H CA -2.526 53.419 56.048 -0.171 0.000 1.288 101 H CB 1.480 31.174 29.762 -0.113 0.000 1.607 101 H HN -0.057 nan 8.280 nan 0.000 0.522 102 P HA 0.043 nan 4.420 nan 0.000 0.268 102 P C -0.212 176.869 177.300 -0.364 0.000 1.205 102 P CA 0.053 62.803 63.100 -0.583 0.000 0.771 102 P CB 0.709 31.642 31.700 -1.278 0.000 0.858 103 T N 3.549 117.987 114.554 -0.193 0.000 2.840 103 T HA 0.425 4.774 4.350 -0.001 0.000 0.287 103 T C -0.421 174.473 174.700 0.324 0.000 0.991 103 T CA -0.464 61.668 62.100 0.053 0.000 0.964 103 T CB 0.527 69.377 68.868 -0.031 0.000 0.954 103 T HN 0.256 nan 8.240 nan 0.000 0.438 104 L N 5.441 126.884 121.223 0.366 0.000 2.264 104 L HA 0.669 5.008 4.340 -0.001 0.000 0.289 104 L C -1.232 175.701 176.870 0.104 0.000 1.044 104 L CA -0.568 54.461 54.840 0.315 0.000 0.807 104 L CB 0.340 42.519 42.059 0.200 0.000 1.192 104 L HN 0.567 nan 8.230 nan 0.000 0.425 105 L N 3.706 124.976 121.223 0.079 0.000 2.322 105 L HA 0.672 5.012 4.340 -0.001 0.000 0.269 105 L C 0.191 177.085 176.870 0.040 0.000 1.012 105 L CA -0.656 54.205 54.840 0.034 0.000 0.815 105 L CB 2.249 44.306 42.059 -0.004 0.000 1.295 105 L HN 0.637 nan 8.230 nan 0.000 0.438 106 T N -1.794 112.791 114.554 0.052 0.000 2.942 106 T HA 0.729 5.078 4.350 -0.001 0.000 0.289 106 T C -0.746 173.981 174.700 0.045 0.000 1.044 106 T CA -0.725 61.390 62.100 0.024 0.000 1.023 106 T CB 2.148 71.025 68.868 0.016 0.000 1.123 106 T HN 0.767 nan 8.240 nan 0.000 0.512 107 E N 0.407 120.613 120.200 0.009 0.000 2.429 107 E HA 0.662 5.012 4.350 -0.001 0.000 0.276 107 E C -0.888 175.695 176.600 -0.029 0.000 0.953 107 E CA -1.662 54.748 56.400 0.016 0.000 0.787 107 E CB 1.575 31.287 29.700 0.020 0.000 1.307 107 E HN 0.865 nan 8.360 nan 0.000 0.458 108 A N 1.514 124.316 122.820 -0.029 0.000 2.351 108 A HA 0.469 4.789 4.320 -0.001 0.000 0.257 108 A C -2.241 175.241 177.584 -0.170 0.000 1.087 108 A CA -1.243 50.738 52.037 -0.092 0.000 0.798 108 A CB -0.444 18.541 19.000 -0.026 0.000 1.033 108 A HN 0.467 nan 8.150 nan 0.000 0.488 109 P HA 0.168 nan 4.420 nan 0.000 0.265 109 P C 0.153 177.320 177.300 -0.222 0.000 1.187 109 P CA 0.454 63.359 63.100 -0.326 0.000 0.766 109 P CB 0.110 31.465 31.700 -0.576 0.000 0.820 110 L N -1.918 119.239 121.223 -0.110 0.000 4.232 110 L HA -0.286 4.054 4.340 -0.001 0.000 0.415 110 L C 0.525 177.390 176.870 -0.008 0.000 1.168 110 L CA 0.008 54.826 54.840 -0.037 0.000 0.966 110 L CB -2.132 39.921 42.059 -0.009 0.000 2.052 110 L HN 0.476 nan 8.230 nan 0.000 0.887 111 N N 1.699 120.391 118.700 -0.014 0.000 2.447 111 N HA 0.228 4.967 4.740 -0.001 0.000 0.263 111 N C -2.069 173.467 175.510 0.043 0.000 1.226 111 N CA -0.877 52.188 53.050 0.026 0.000 0.906 111 N CB 0.679 39.184 38.487 0.031 0.000 1.060 111 N HN -0.026 nan 8.380 nan 0.000 0.468 112 P HA -0.002 nan 4.420 nan 0.000 0.267 112 P C 0.476 177.819 177.300 0.071 0.000 1.200 112 P CA -0.125 63.016 63.100 0.067 0.000 0.772 112 P CB 0.597 32.347 31.700 0.084 0.000 0.855 113 K N 2.843 123.276 120.400 0.054 0.000 2.074 113 K HA -0.237 4.082 4.320 -0.001 0.000 0.209 113 K C 1.700 178.335 176.600 0.059 0.000 1.048 113 K CA 1.871 58.187 56.287 0.048 0.000 0.926 113 K CB -0.573 31.949 32.500 0.037 0.000 0.713 113 K HN 0.477 nan 8.250 nan 0.000 0.444 114 A N 1.461 124.319 122.820 0.063 0.000 2.019 114 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 114 A C 1.973 179.604 177.584 0.077 0.000 1.164 114 A CA 1.594 53.665 52.037 0.057 0.000 0.644 114 A CB -0.659 18.374 19.000 0.055 0.000 0.805 114 A HN 0.472 nan 8.150 nan 0.000 0.449 115 N N -0.020 118.770 118.700 0.150 0.000 2.135 115 N HA -0.146 4.593 4.740 -0.001 0.000 0.186 115 N C 1.973 177.632 175.510 0.249 0.000 1.027 115 N CA 1.337 54.558 53.050 0.285 0.000 0.849 115 N CB -0.344 38.328 38.487 0.309 0.000 1.002 115 N HN 0.562 nan 8.380 nan 0.000 0.425 116 R N 0.894 121.491 120.500 0.161 0.000 2.120 116 R HA -0.074 4.265 4.340 -0.001 0.000 0.234 116 R C 1.724 178.080 176.300 0.095 0.000 1.123 116 R CA 1.357 57.532 56.100 0.125 0.000 0.975 116 R CB 0.028 30.364 30.300 0.061 0.000 0.866 116 R HN 0.346 nan 8.270 nan 0.000 0.446 117 E N -0.107 120.134 120.200 0.069 0.000 2.106 117 E HA -0.204 4.145 4.350 -0.001 0.000 0.192 117 E C 1.840 178.449 176.600 0.014 0.000 0.984 117 E CA 1.104 57.540 56.400 0.061 0.000 0.806 117 E CB 0.083 29.812 29.700 0.049 0.000 0.750 117 E HN 0.065 nan 8.360 nan 0.000 0.458 118 K N 1.050 121.388 120.400 -0.103 0.000 2.057 118 K HA -0.100 4.220 4.320 -0.001 0.000 0.206 118 K C 1.978 178.453 176.600 -0.208 0.000 1.050 118 K CA 1.210 57.284 56.287 -0.355 0.000 0.935 118 K CB -0.196 31.759 32.500 -0.907 0.000 0.715 118 K HN 0.043 nan 8.250 nan 0.000 0.439 119 M N 0.082 119.710 119.600 0.048 0.000 2.082 119 M HA -0.242 4.238 4.480 -0.001 0.000 0.258 119 M C 1.568 177.898 176.300 0.050 0.000 1.069 119 M CA 2.260 57.725 55.300 0.275 0.000 1.102 119 M CB -0.352 32.468 32.600 0.367 0.000 1.336 119 M HN 0.226 nan 8.290 nan 0.000 0.404 120 T N -0.110 114.465 114.554 0.034 0.000 2.708 120 T HA -0.238 4.111 4.350 -0.001 0.000 0.266 120 T C 1.639 176.335 174.700 -0.007 0.000 1.037 120 T CA 1.668 63.769 62.100 0.002 0.000 1.146 120 T CB -0.351 68.602 68.868 0.142 0.000 0.865 120 T HN 0.532 nan 8.240 nan 0.000 0.435 121 Q N 0.379 120.229 119.800 0.083 0.000 2.061 121 Q HA -0.121 4.218 4.340 -0.001 0.000 0.204 121 Q C 2.362 178.388 176.000 0.043 0.000 0.984 121 Q CA 1.523 57.392 55.803 0.111 0.000 0.846 121 Q CB -0.326 28.490 28.738 0.130 0.000 0.902 121 Q HN 0.536 nan 8.270 nan 0.000 0.421 122 I N 0.355 120.962 120.570 0.063 0.000 2.179 122 I HA -0.321 3.848 4.170 -0.001 0.000 0.242 122 I C 2.513 178.701 176.117 0.119 0.000 1.088 122 I CA 0.904 62.290 61.300 0.143 0.000 1.357 122 I CB -0.264 37.966 38.000 0.385 0.000 1.051 122 I HN 0.328 nan 8.210 nan 0.000 0.409 123 M N -0.413 119.170 119.600 -0.028 0.000 2.117 123 M HA -0.193 4.287 4.480 -0.001 0.000 0.262 123 M C 2.334 178.505 176.300 -0.214 0.000 1.065 123 M CA 2.031 57.244 55.300 -0.145 0.000 1.114 123 M CB -0.969 31.354 32.600 -0.462 0.000 1.361 123 M HN 0.152 nan 8.290 nan 0.000 0.408 124 F N 0.540 120.364 119.950 -0.210 0.000 2.147 124 F HA -0.054 4.472 4.527 -0.001 0.000 0.291 124 F C 2.470 178.169 175.800 -0.168 0.000 1.093 124 F CA 1.076 58.888 58.000 -0.314 0.000 1.263 124 F CB -0.707 37.777 39.000 -0.860 0.000 1.036 124 F HN 0.235 nan 8.300 nan 0.000 0.481 125 E N -1.002 119.240 120.200 0.069 0.000 2.112 125 E HA -0.081 4.269 4.350 -0.001 0.000 0.190 125 E C 1.959 178.567 176.600 0.014 0.000 0.979 125 E CA 1.555 58.002 56.400 0.079 0.000 0.814 125 E CB -0.226 29.541 29.700 0.110 0.000 0.762 125 E HN 0.273 nan 8.360 nan 0.000 0.460 126 T N 0.115 114.643 114.554 -0.044 0.000 2.901 126 T HA 0.023 4.372 4.350 -0.001 0.000 0.252 126 T C 1.111 175.611 174.700 -0.334 0.000 1.035 126 T CA 0.627 62.597 62.100 -0.216 0.000 1.142 126 T CB -0.030 68.646 68.868 -0.320 0.000 0.869 126 T HN 0.026 nan 8.240 nan 0.000 0.442 127 F N 1.407 121.387 119.950 0.051 0.000 2.749 127 F HA 0.376 4.902 4.527 -0.001 0.000 0.300 127 F C 1.009 176.742 175.800 -0.111 0.000 1.103 127 F CA -0.565 57.416 58.000 -0.032 0.000 1.342 127 F CB -0.321 38.612 39.000 -0.112 0.000 1.098 127 F HN 0.037 nan 8.300 nan 0.000 0.586 128 N N 0.973 119.718 118.700 0.074 0.000 2.721 128 N HA -0.154 4.586 4.740 -0.001 0.000 0.249 128 N C -0.157 175.360 175.510 0.011 0.000 1.072 128 N CA 0.799 53.886 53.050 0.061 0.000 0.710 128 N CB -1.704 36.813 38.487 0.050 0.000 0.993 128 N HN 0.216 nan 8.380 nan 0.000 0.547 129 V N -1.504 118.367 119.914 -0.070 0.000 2.872 129 V HA 0.139 4.258 4.120 -0.001 0.000 0.307 129 V C -0.487 175.603 176.094 -0.006 0.000 1.072 129 V CA -0.745 61.462 62.300 -0.155 0.000 1.148 129 V CB 0.670 32.304 31.823 -0.315 0.000 0.954 129 V HN -0.022 nan 8.190 nan 0.000 0.490 130 P HA 0.204 nan 4.420 nan 0.000 0.225 130 P C 0.299 177.663 177.300 0.107 0.000 1.156 130 P CA 1.594 64.703 63.100 0.015 0.000 0.787 130 P CB 0.355 32.000 31.700 -0.091 0.000 0.802 131 A N -0.835 121.997 122.820 0.020 0.000 2.590 131 A HA 0.725 5.044 4.320 -0.001 0.000 0.294 131 A C -1.082 176.469 177.584 -0.056 0.000 1.046 131 A CA -0.596 51.475 52.037 0.056 0.000 0.684 131 A CB 0.802 19.690 19.000 -0.186 0.000 1.279 131 A HN 0.072 nan 8.150 nan 0.000 0.415 132 M N -0.184 119.557 119.600 0.235 0.000 2.949 132 M HA 0.882 5.362 4.480 -0.001 0.000 0.270 132 M C -1.182 175.513 176.300 0.657 0.000 1.221 132 M CA -0.568 54.934 55.300 0.337 0.000 0.818 132 M CB 1.379 33.898 32.600 -0.135 0.000 1.635 132 M HN 1.268 nan 8.290 nan 0.000 0.492 133 Y N -0.543 119.974 120.300 0.362 0.000 2.592 133 Y HA 0.774 5.323 4.550 -0.001 0.000 0.334 133 Y C -2.199 173.766 175.900 0.108 0.000 1.136 133 Y CA -0.991 57.224 58.100 0.192 0.000 1.042 133 Y CB 2.010 40.542 38.460 0.121 0.000 1.325 133 Y HN 0.722 nan 8.280 nan 0.000 0.457 134 V N 4.594 124.260 119.914 -0.413 0.000 2.409 134 V HA 0.874 4.993 4.120 -0.001 0.000 0.291 134 V C -0.264 175.605 176.094 -0.376 0.000 1.020 134 V CA -0.346 61.805 62.300 -0.248 0.000 0.848 134 V CB 0.941 32.670 31.823 -0.158 0.000 0.990 134 V HN 0.896 nan 8.190 nan 0.000 0.430 135 A N 5.169 127.941 122.820 -0.080 0.000 2.337 135 A HA 0.889 5.209 4.320 -0.001 0.000 0.331 135 A C -0.501 177.043 177.584 -0.067 0.000 1.137 135 A CA -0.756 51.275 52.037 -0.011 0.000 0.807 135 A CB 0.818 19.877 19.000 0.098 0.000 1.250 135 A HN 0.779 nan 8.150 nan 0.000 0.468 136 I N 1.783 122.294 120.570 -0.098 0.000 2.471 136 I HA 0.021 4.190 4.170 -0.001 0.000 0.286 136 I C 1.442 177.482 176.117 -0.127 0.000 1.079 136 I CA 0.078 61.308 61.300 -0.118 0.000 1.398 136 I CB 0.997 38.910 38.000 -0.145 0.000 1.403 136 I HN 0.904 nan 8.210 nan 0.000 0.530 137 Q N 4.626 124.367 119.800 -0.097 0.000 2.082 137 Q HA -0.307 4.033 4.340 -0.001 0.000 0.211 137 Q C 2.222 178.160 176.000 -0.103 0.000 1.002 137 Q CA 2.550 58.307 55.803 -0.078 0.000 0.868 137 Q CB -0.230 28.483 28.738 -0.041 0.000 0.931 137 Q HN 0.914 nan 8.270 nan 0.000 0.414 138 A N -0.169 122.579 122.820 -0.119 0.000 1.969 138 A HA -0.106 4.213 4.320 -0.001 0.000 0.218 138 A C 2.283 179.760 177.584 -0.178 0.000 1.169 138 A CA 1.215 53.183 52.037 -0.114 0.000 0.635 138 A CB -0.433 18.504 19.000 -0.104 0.000 0.810 138 A HN 0.233 nan 8.150 nan 0.000 0.445 139 V N 0.108 119.863 119.914 -0.265 0.000 2.379 139 V HA -0.211 3.908 4.120 -0.001 0.000 0.245 139 V C 2.512 178.211 176.094 -0.658 0.000 1.044 139 V CA 1.740 63.752 62.300 -0.480 0.000 1.036 139 V CB -0.676 30.853 31.823 -0.490 0.000 0.664 139 V HN 0.575 nan 8.190 nan 0.000 0.453 140 L N -0.343 120.634 121.223 -0.409 0.000 2.083 140 L HA -0.150 4.190 4.340 -0.001 0.000 0.209 140 L C 2.624 179.422 176.870 -0.120 0.000 1.083 140 L CA 1.511 56.195 54.840 -0.260 0.000 0.752 140 L CB -0.676 41.293 42.059 -0.150 0.000 0.899 140 L HN 0.296 nan 8.230 nan 0.000 0.433 141 S N 0.151 115.793 115.700 -0.097 0.000 2.368 141 S HA -0.188 4.282 4.470 -0.001 0.000 0.225 141 S C 1.877 176.472 174.600 -0.009 0.000 1.030 141 S CA 1.309 59.494 58.200 -0.025 0.000 0.999 141 S CB -0.303 62.886 63.200 -0.020 0.000 0.844 141 S HN 0.241 nan 8.310 nan 0.000 0.459 142 L N 0.798 121.988 121.223 -0.055 0.000 2.046 142 L HA -0.058 4.281 4.340 -0.001 0.000 0.208 142 L C 1.939 178.896 176.870 0.144 0.000 1.077 142 L CA 1.664 56.513 54.840 0.014 0.000 0.747 142 L CB -0.657 41.389 42.059 -0.023 0.000 0.896 142 L HN 0.420 nan 8.230 nan 0.000 0.432 143 Y N -0.811 119.468 120.300 -0.034 0.000 2.165 143 Y HA -0.337 4.212 4.550 -0.001 0.000 0.286 143 Y C 2.528 178.404 175.900 -0.041 0.000 1.155 143 Y CA 0.364 58.434 58.100 -0.050 0.000 1.164 143 Y CB -0.487 37.922 38.460 -0.085 0.000 0.978 143 Y HN 0.382 nan 8.280 nan 0.000 0.513 144 A N 0.004 122.907 122.820 0.138 0.000 2.024 144 A HA -0.231 4.088 4.320 -0.001 0.000 0.220 144 A C 2.172 179.796 177.584 0.067 0.000 1.164 144 A CA 2.004 54.087 52.037 0.078 0.000 0.643 144 A CB -0.788 18.253 19.000 0.070 0.000 0.806 144 A HN 0.477 nan 8.150 nan 0.000 0.451 145 S N -2.116 113.627 115.700 0.072 0.000 2.577 145 S HA 0.408 4.877 4.470 -0.001 0.000 0.219 145 S C 1.204 175.835 174.600 0.052 0.000 0.962 145 S CA 0.973 59.207 58.200 0.058 0.000 0.921 145 S CB -0.306 62.927 63.200 0.055 0.000 0.789 145 S HN 1.956 nan 8.310 nan 0.000 0.497 146 G N 2.145 110.977 108.800 0.052 0.000 2.147 146 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.244 146 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.244 146 G C -0.063 174.855 174.900 0.030 0.000 1.005 146 G CA 0.188 45.303 45.100 0.025 0.000 0.713 146 G HN 0.932 nan 8.290 nan 0.000 0.515 147 R N -1.466 119.075 120.500 0.068 0.000 2.888 147 R HA 0.792 5.131 4.340 -0.001 0.000 0.266 147 R C 0.615 176.991 176.300 0.126 0.000 1.020 147 R CA 0.008 56.151 56.100 0.072 0.000 0.963 147 R CB 1.053 31.389 30.300 0.061 0.000 1.197 147 R HN 0.425 nan 8.270 nan 0.000 0.481 148 T N -3.109 111.498 114.554 0.088 0.000 2.975 148 T HA 0.192 4.541 4.350 -0.001 0.000 0.261 148 T C 0.062 174.812 174.700 0.084 0.000 0.984 148 T CA -0.006 62.166 62.100 0.121 0.000 0.911 148 T CB 0.354 69.238 68.868 0.027 0.000 1.127 148 T HN 0.543 nan 8.240 nan 0.000 0.514 149 T N 1.202 115.796 114.554 0.066 0.000 2.861 149 T HA 0.744 5.093 4.350 -0.001 0.000 0.287 149 T C -0.145 174.603 174.700 0.079 0.000 1.003 149 T CA -0.234 61.915 62.100 0.081 0.000 0.977 149 T CB 1.708 70.638 68.868 0.102 0.000 0.996 149 T HN 0.692 nan 8.240 nan 0.000 0.448 150 G N 1.352 110.196 108.800 0.073 0.000 2.320 150 G HA2 0.444 4.404 3.960 -0.001 0.000 0.297 150 G HA3 0.444 4.404 3.960 -0.001 0.000 0.297 150 G C -2.148 172.766 174.900 0.024 0.000 1.344 150 G CA -0.828 44.301 45.100 0.049 0.000 0.851 150 G HN 0.848 nan 8.290 nan 0.000 0.567 151 I N 0.611 121.184 120.570 0.006 0.000 2.406 151 I HA 0.657 4.826 4.170 -0.001 0.000 0.290 151 I C -0.538 175.576 176.117 -0.004 0.000 0.999 151 I CA -1.062 60.229 61.300 -0.014 0.000 1.124 151 I CB 1.644 39.616 38.000 -0.046 0.000 1.289 151 I HN 0.342 nan 8.210 nan 0.000 0.441 152 V N 7.863 127.769 119.914 -0.012 0.000 2.465 152 V HA 0.252 4.371 4.120 -0.001 0.000 0.279 152 V C -0.158 175.936 176.094 0.000 0.000 1.045 152 V CA -0.579 61.717 62.300 -0.006 0.000 0.938 152 V CB 1.497 33.306 31.823 -0.023 0.000 0.986 152 V HN 0.529 nan 8.190 nan 0.000 0.467 153 L N 4.843 126.071 121.223 0.009 0.000 2.262 153 L HA 0.580 4.919 4.340 -0.001 0.000 0.288 153 L C -0.573 176.305 176.870 0.012 0.000 1.035 153 L CA 0.253 55.098 54.840 0.007 0.000 0.820 153 L CB 1.066 43.127 42.059 0.003 0.000 1.204 153 L HN 0.644 nan 8.230 nan 0.000 0.424 154 D N 2.850 123.264 120.400 0.024 0.000 2.425 154 D HA 0.423 5.062 4.640 -0.001 0.000 0.240 154 D C -1.356 174.960 176.300 0.026 0.000 1.080 154 D CA 0.084 54.102 54.000 0.031 0.000 0.836 154 D CB 1.581 42.408 40.800 0.045 0.000 1.125 154 D HN 0.407 nan 8.370 nan 0.000 0.525 155 S N 2.353 118.059 115.700 0.009 0.000 2.647 155 S HA 0.765 5.235 4.470 -0.001 0.000 0.300 155 S C 0.123 174.722 174.600 -0.001 0.000 1.129 155 S CA -0.389 57.806 58.200 -0.008 0.000 1.029 155 S CB 0.927 64.118 63.200 -0.015 0.000 1.007 155 S HN 0.510 nan 8.310 nan 0.000 0.484 156 G N 2.683 111.480 108.800 -0.005 0.000 3.414 156 G HA2 0.266 4.226 3.960 -0.001 0.000 0.189 156 G HA3 0.266 4.226 3.960 -0.001 0.000 0.189 156 G C 0.079 174.972 174.900 -0.010 0.000 1.329 156 G CA -0.022 45.076 45.100 -0.003 0.000 0.851 156 G HN 0.616 nan 8.290 nan 0.000 0.671 157 D N -1.625 118.768 120.400 -0.011 0.000 2.338 157 D HA 0.174 4.814 4.640 -0.001 0.000 0.208 157 D C 2.046 178.322 176.300 -0.039 0.000 0.997 157 D CA 1.245 55.235 54.000 -0.017 0.000 0.880 157 D CB 0.249 41.047 40.800 -0.004 0.000 0.980 157 D HN 0.372 nan 8.370 nan 0.000 0.509 158 G N -0.555 108.220 108.800 -0.042 0.000 2.833 158 G HA2 0.344 4.303 3.960 -0.001 0.000 0.214 158 G HA3 0.344 4.303 3.960 -0.001 0.000 0.214 158 G C -0.220 174.633 174.900 -0.079 0.000 1.075 158 G CA 0.097 45.159 45.100 -0.064 0.000 0.799 158 G HN 0.181 nan 8.290 nan 0.000 0.541 159 V N 0.067 119.932 119.914 -0.081 0.000 3.120 159 V HA 0.688 4.807 4.120 -0.001 0.000 0.303 159 V C -1.514 174.482 176.094 -0.164 0.000 1.238 159 V CA -0.405 61.806 62.300 -0.148 0.000 1.008 159 V CB 2.419 34.147 31.823 -0.158 0.000 1.064 159 V HN 0.027 nan 8.190 nan 0.000 0.434 160 T N 4.111 118.509 114.554 -0.259 0.000 2.824 160 T HA 0.703 5.052 4.350 -0.001 0.000 0.282 160 T C -1.284 173.224 174.700 -0.319 0.000 0.993 160 T CA -0.237 61.743 62.100 -0.199 0.000 0.967 160 T CB 0.984 69.760 68.868 -0.153 0.000 0.960 160 T HN 0.799 nan 8.240 nan 0.000 0.441 161 H N 1.291 120.329 119.070 -0.054 0.000 2.747 161 H HA 0.504 5.059 4.556 -0.001 0.000 0.371 161 H C -0.414 174.879 175.328 -0.058 0.000 1.161 161 H CA -0.764 55.251 56.048 -0.055 0.000 1.167 161 H CB 1.291 31.024 29.762 -0.048 0.000 1.732 161 H HN 0.463 nan 8.280 nan 0.000 0.544 162 N N 0.559 119.302 118.700 0.072 0.000 2.419 162 N HA 0.462 5.201 4.740 -0.001 0.000 0.277 162 N C -1.486 174.024 175.510 0.000 0.000 1.006 162 N CA -0.476 52.583 53.050 0.014 0.000 0.923 162 N CB 1.722 40.194 38.487 -0.026 0.000 1.140 162 N HN 0.136 nan 8.380 nan 0.000 0.488 163 V N 3.831 123.732 119.914 -0.021 0.000 2.419 163 V HA 0.424 4.543 4.120 -0.001 0.000 0.287 163 V C -2.337 173.730 176.094 -0.044 0.000 1.017 163 V CA -1.619 60.654 62.300 -0.045 0.000 0.844 163 V CB 1.510 33.295 31.823 -0.064 0.000 1.011 163 V HN 0.602 nan 8.190 nan 0.000 0.429 164 P HA 0.518 nan 4.420 nan 0.000 0.286 164 P C -0.798 176.514 177.300 0.020 0.000 1.269 164 P CA -0.159 62.921 63.100 -0.033 0.000 0.787 164 P CB 1.259 32.915 31.700 -0.074 0.000 0.920 165 I N 3.744 124.347 120.570 0.055 0.000 2.447 165 I HA 0.289 4.459 4.170 -0.001 0.000 0.287 165 I C -0.885 175.337 176.117 0.174 0.000 1.023 165 I CA -0.960 60.399 61.300 0.098 0.000 1.083 165 I CB 1.848 39.864 38.000 0.028 0.000 1.245 165 I HN 0.284 nan 8.210 nan 0.000 0.434 166 Y N 6.305 126.666 120.300 0.101 0.000 2.345 166 Y HA 0.329 4.878 4.550 -0.001 0.000 0.331 166 Y C 0.220 176.195 175.900 0.125 0.000 0.959 166 Y CA -0.887 57.266 58.100 0.089 0.000 1.204 166 Y CB 0.611 39.108 38.460 0.062 0.000 1.135 166 Y HN 0.591 nan 8.280 nan 0.000 0.477 167 E N 4.642 124.615 120.200 -0.378 0.000 2.228 167 E HA -0.245 4.105 4.350 -0.001 0.000 0.213 167 E C 1.126 177.691 176.600 -0.059 0.000 1.282 167 E CA 1.372 57.584 56.400 -0.313 0.000 0.707 167 E CB -1.475 27.880 29.700 -0.575 0.000 1.150 167 E HN 1.277 nan 8.360 nan 0.000 0.362 168 G N -0.503 108.338 108.800 0.069 0.000 2.205 168 G HA2 -0.394 3.565 3.960 -0.001 0.000 0.261 168 G HA3 -0.394 3.565 3.960 -0.001 0.000 0.261 168 G C -0.082 174.881 174.900 0.105 0.000 0.980 168 G CA 0.431 45.631 45.100 0.167 0.000 0.632 168 G HN 0.427 nan 8.290 nan 0.000 0.533 169 Y N 1.955 122.278 120.300 0.038 0.000 2.434 169 Y HA 0.592 5.142 4.550 -0.001 0.000 0.341 169 Y C 0.688 176.620 175.900 0.055 0.000 0.965 169 Y CA -0.334 57.800 58.100 0.057 0.000 1.205 169 Y CB 0.802 39.315 38.460 0.088 0.000 1.121 169 Y HN 0.517 nan 8.280 nan 0.000 0.507 170 A N 6.847 129.690 122.820 0.038 0.000 2.492 170 A HA 0.317 4.636 4.320 -0.001 0.000 0.254 170 A C -0.666 177.056 177.584 0.230 0.000 1.091 170 A CA -0.346 51.731 52.037 0.067 0.000 0.768 170 A CB -0.114 18.850 19.000 -0.061 0.000 1.028 170 A HN 0.882 nan 8.150 nan 0.000 0.498 171 L N 5.752 127.081 121.223 0.176 0.000 2.302 171 L HA 0.244 4.583 4.340 -0.001 0.000 0.285 171 L C -1.239 175.669 176.870 0.063 0.000 1.090 171 L CA -1.506 53.443 54.840 0.181 0.000 0.866 171 L CB 1.043 43.148 42.059 0.076 0.000 1.244 171 L HN 0.605 nan 8.230 nan 0.000 0.435 172 P HA -0.202 nan 4.420 nan 0.000 0.220 172 P C 1.205 178.539 177.300 0.056 0.000 1.148 172 P CA 1.385 64.535 63.100 0.084 0.000 0.803 172 P CB -0.121 31.650 31.700 0.118 0.000 0.782 173 H N -0.420 118.664 119.070 0.023 0.000 2.524 173 H HA 0.236 4.792 4.556 -0.001 0.000 0.282 173 H C 1.218 176.541 175.328 -0.009 0.000 1.016 173 H CA 1.216 57.266 56.048 0.003 0.000 1.270 173 H CB -0.626 29.132 29.762 -0.007 0.000 1.394 173 H HN 0.088 nan 8.280 nan 0.000 0.568 174 A N 1.124 123.591 122.820 -0.587 0.000 2.390 174 A HA 0.302 4.621 4.320 -0.001 0.000 0.232 174 A C 0.942 178.401 177.584 -0.208 0.000 1.233 174 A CA -0.515 51.254 52.037 -0.446 0.000 0.907 174 A CB -0.053 18.609 19.000 -0.563 0.000 0.967 174 A HN 0.219 nan 8.150 nan 0.000 0.512 175 I N 1.968 122.458 120.570 -0.133 0.000 2.556 175 I HA 0.106 4.275 4.170 -0.001 0.000 0.284 175 I C -0.087 176.017 176.117 -0.021 0.000 1.114 175 I CA 0.349 61.614 61.300 -0.058 0.000 1.418 175 I CB 0.849 38.828 38.000 -0.036 0.000 1.394 175 I HN 0.223 nan 8.210 nan 0.000 0.552 176 M N 7.023 126.624 119.600 0.001 0.000 2.364 176 M HA 0.443 4.922 4.480 -0.001 0.000 0.334 176 M C -0.434 175.893 176.300 0.045 0.000 1.107 176 M CA -0.475 54.825 55.300 -0.000 0.000 0.988 176 M CB 1.745 34.321 32.600 -0.040 0.000 1.673 176 M HN 0.522 nan 8.290 nan 0.000 0.441 177 R N 2.739 123.238 120.500 -0.001 0.000 2.437 177 R HA 0.703 5.042 4.340 -0.001 0.000 0.310 177 R C -1.951 174.239 176.300 -0.182 0.000 0.955 177 R CA -0.701 55.312 56.100 -0.145 0.000 0.851 177 R CB 1.503 31.759 30.300 -0.074 0.000 1.161 177 R HN 0.636 nan 8.270 nan 0.000 0.446 178 L N 4.016 125.087 121.223 -0.253 0.000 2.343 178 L HA 0.403 4.742 4.340 -0.001 0.000 0.278 178 L C -1.222 175.528 176.870 -0.200 0.000 0.996 178 L CA -0.267 54.461 54.840 -0.188 0.000 0.831 178 L CB 1.843 43.801 42.059 -0.168 0.000 1.232 178 L HN 0.603 nan 8.230 nan 0.000 0.413 179 D N 5.698 126.005 120.400 -0.155 0.000 2.713 179 D HA 0.340 4.979 4.640 -0.001 0.000 0.229 179 D C -0.952 175.275 176.300 -0.122 0.000 1.136 179 D CA 0.446 54.364 54.000 -0.137 0.000 1.010 179 D CB 0.007 40.744 40.800 -0.106 0.000 1.084 179 D HN 0.338 nan 8.370 nan 0.000 0.495 180 L N 0.381 121.525 121.223 -0.131 0.000 2.562 180 L HA 0.709 5.048 4.340 -0.001 0.000 0.266 180 L C -1.470 175.334 176.870 -0.110 0.000 0.949 180 L CA -0.496 54.273 54.840 -0.118 0.000 0.879 180 L CB 1.374 43.352 42.059 -0.134 0.000 1.278 180 L HN 0.092 nan 8.230 nan 0.000 0.404 181 A N 3.177 125.948 122.820 -0.083 0.000 3.136 181 A HA 0.733 5.052 4.320 -0.001 0.000 0.299 181 A C 0.905 178.476 177.584 -0.020 0.000 1.197 181 A CA -0.023 51.982 52.037 -0.054 0.000 0.640 181 A CB -0.229 18.736 19.000 -0.058 0.000 1.440 181 A HN 1.152 nan 8.150 nan 0.000 0.614 182 G N -0.304 108.498 108.800 0.003 0.000 2.469 182 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.219 182 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.219 182 G C 1.459 176.365 174.900 0.010 0.000 1.150 182 G CA 1.526 46.644 45.100 0.030 0.000 0.763 182 G HN 0.706 nan 8.290 nan 0.000 0.561 183 R N 0.269 120.755 120.500 -0.022 0.000 2.091 183 R HA -0.085 4.254 4.340 -0.001 0.000 0.238 183 R C 2.207 178.489 176.300 -0.031 0.000 1.136 183 R CA 1.721 57.796 56.100 -0.041 0.000 0.959 183 R CB -0.234 30.016 30.300 -0.083 0.000 0.856 183 R HN 0.368 nan 8.270 nan 0.000 0.437 184 D N 0.108 120.490 120.400 -0.031 0.000 2.178 184 D HA -0.156 4.483 4.640 -0.001 0.000 0.202 184 D C 1.768 178.084 176.300 0.027 0.000 0.974 184 D CA 0.870 54.857 54.000 -0.021 0.000 0.841 184 D CB 0.107 40.875 40.800 -0.053 0.000 0.953 184 D HN 0.142 nan 8.370 nan 0.000 0.478 185 L N 1.002 122.246 121.223 0.035 0.000 2.072 185 L HA -0.076 4.263 4.340 -0.001 0.000 0.205 185 L C 2.598 179.518 176.870 0.084 0.000 1.079 185 L CA 1.444 56.336 54.840 0.087 0.000 0.752 185 L CB -1.241 40.877 42.059 0.097 0.000 0.906 185 L HN -0.044 nan 8.230 nan 0.000 0.436 186 T N -0.607 113.968 114.554 0.036 0.000 2.720 186 T HA -0.183 4.167 4.350 -0.001 0.000 0.268 186 T C 1.461 176.138 174.700 -0.039 0.000 1.037 186 T CA 1.612 63.701 62.100 -0.018 0.000 1.144 186 T CB -0.201 68.648 68.868 -0.032 0.000 0.864 186 T HN 0.276 nan 8.240 nan 0.000 0.444 187 D N -0.225 120.172 120.400 -0.005 0.000 2.144 187 D HA -0.047 4.593 4.640 -0.001 0.000 0.200 187 D C 1.663 177.985 176.300 0.036 0.000 0.978 187 D CA 0.807 54.804 54.000 -0.004 0.000 0.833 187 D CB -0.323 40.482 40.800 0.009 0.000 0.961 187 D HN 0.425 nan 8.370 nan 0.000 0.470 188 Y N 0.971 121.238 120.300 -0.056 0.000 2.263 188 Y HA -0.078 4.472 4.550 -0.001 0.000 0.292 188 Y C 2.050 177.913 175.900 -0.061 0.000 1.130 188 Y CA 0.652 58.726 58.100 -0.043 0.000 1.179 188 Y CB -0.386 38.062 38.460 -0.019 0.000 0.998 188 Y HN -0.103 nan 8.280 nan 0.000 0.532 189 L N 0.403 121.548 121.223 -0.129 0.000 2.012 189 L HA -0.257 4.083 4.340 -0.001 0.000 0.210 189 L C 2.559 179.259 176.870 -0.283 0.000 1.073 189 L CA 2.334 57.036 54.840 -0.230 0.000 0.748 189 L CB -0.900 41.068 42.059 -0.152 0.000 0.891 189 L HN 0.428 nan 8.230 nan 0.000 0.431 190 M N -0.789 118.644 119.600 -0.278 0.000 2.106 190 M HA -0.309 4.170 4.480 -0.001 0.000 0.259 190 M C 2.369 178.575 176.300 -0.157 0.000 1.068 190 M CA 2.281 57.382 55.300 -0.332 0.000 1.100 190 M CB -0.207 32.227 32.600 -0.276 0.000 1.351 190 M HN 0.342 nan 8.290 nan 0.000 0.404 191 K N 0.772 121.087 120.400 -0.143 0.000 2.026 191 K HA -0.188 4.132 4.320 -0.001 0.000 0.208 191 K C 1.758 178.273 176.600 -0.141 0.000 1.048 191 K CA 2.064 58.290 56.287 -0.101 0.000 0.929 191 K CB -0.515 31.934 32.500 -0.085 0.000 0.713 191 K HN 0.671 nan 8.250 nan 0.000 0.439 192 I N -1.550 118.840 120.570 -0.298 0.000 2.617 192 I HA -0.114 4.055 4.170 -0.001 0.000 0.256 192 I C 1.869 177.931 176.117 -0.092 0.000 1.167 192 I CA 0.771 61.911 61.300 -0.267 0.000 1.469 192 I CB -0.273 37.450 38.000 -0.463 0.000 1.098 192 I HN 0.058 nan 8.210 nan 0.000 0.436 193 L N 1.216 122.423 121.223 -0.026 0.000 2.093 193 L HA -0.121 4.219 4.340 -0.001 0.000 0.208 193 L C 2.720 179.789 176.870 0.333 0.000 1.085 193 L CA 1.699 56.667 54.840 0.214 0.000 0.755 193 L CB -0.863 41.345 42.059 0.248 0.000 0.904 193 L HN 0.297 nan 8.230 nan 0.000 0.435 194 T N -0.774 113.934 114.554 0.256 0.000 2.746 194 T HA -0.202 4.147 4.350 -0.001 0.000 0.267 194 T C 1.693 176.433 174.700 0.066 0.000 1.039 194 T CA 1.346 63.563 62.100 0.196 0.000 1.142 194 T CB -0.183 68.784 68.868 0.165 0.000 0.866 194 T HN 0.395 nan 8.240 nan 0.000 0.444 195 E N 0.505 120.717 120.200 0.019 0.000 2.153 195 E HA -0.150 4.200 4.350 -0.001 0.000 0.194 195 E C 2.408 178.985 176.600 -0.037 0.000 0.988 195 E CA 0.736 57.123 56.400 -0.022 0.000 0.811 195 E CB -0.100 29.571 29.700 -0.048 0.000 0.746 195 E HN 0.167 nan 8.360 nan 0.000 0.466 196 R N -0.211 120.278 120.500 -0.019 0.000 2.115 196 R HA -0.101 4.238 4.340 -0.001 0.000 0.230 196 R C 1.337 177.526 176.300 -0.185 0.000 1.111 196 R CA 1.812 57.873 56.100 -0.064 0.000 0.976 196 R CB -0.037 30.278 30.300 0.026 0.000 0.870 196 R HN 0.259 nan 8.270 nan 0.000 0.445 197 G N -3.489 105.192 108.800 -0.197 0.000 2.370 197 G HA2 -0.164 3.795 3.960 -0.001 0.000 0.174 197 G HA3 -0.164 3.795 3.960 -0.001 0.000 0.174 197 G C -0.459 174.243 174.900 -0.329 0.000 1.002 197 G CA -0.206 44.737 45.100 -0.262 0.000 0.730 197 G HN 0.166 nan 8.290 nan 0.000 0.497 198 Y N 1.147 121.414 120.300 -0.055 0.000 2.281 198 Y HA 0.685 5.235 4.550 -0.001 0.000 0.337 198 Y C 0.994 176.712 175.900 -0.303 0.000 1.304 198 Y CA 0.157 58.145 58.100 -0.187 0.000 1.465 198 Y CB 1.261 39.616 38.460 -0.175 0.000 1.350 198 Y HN 0.086 nan 8.280 nan 0.000 0.575 199 S N 0.797 116.226 115.700 -0.451 0.000 2.677 199 S HA 0.598 5.068 4.470 -0.001 0.000 0.283 199 S C -1.795 172.354 174.600 -0.750 0.000 1.159 199 S CA -0.636 57.315 58.200 -0.416 0.000 1.001 199 S CB -0.149 62.936 63.200 -0.192 0.000 1.032 199 S HN 0.405 nan 8.310 nan 0.000 0.487 200 F N 4.624 124.595 119.950 0.035 0.000 2.564 200 F HA 0.407 4.933 4.527 -0.001 0.000 0.368 200 F C 0.719 176.527 175.800 0.013 0.000 1.127 200 F CA -0.578 57.432 58.000 0.017 0.000 1.170 200 F CB 1.076 40.078 39.000 0.002 0.000 1.397 200 F HN 0.384 nan 8.300 nan 0.000 0.493 201 V N -0.663 119.308 119.914 0.096 0.000 2.721 201 V HA 0.001 4.120 4.120 -0.001 0.000 0.236 201 V C 1.330 177.461 176.094 0.061 0.000 1.116 201 V CA 0.965 63.302 62.300 0.063 0.000 1.148 201 V CB -0.108 31.729 31.823 0.022 0.000 0.886 201 V HN 0.659 nan 8.190 nan 0.000 0.490 202 T N -1.385 113.201 114.554 0.053 0.000 2.802 202 T HA 0.040 4.390 4.350 -0.001 0.000 0.305 202 T C 1.207 175.943 174.700 0.060 0.000 1.053 202 T CA 0.593 62.721 62.100 0.047 0.000 1.058 202 T CB 1.009 69.898 68.868 0.036 0.000 0.988 202 T HN 0.282 nan 8.240 nan 0.000 0.539 203 T N 1.382 115.963 114.554 0.046 0.000 2.746 203 T HA -0.021 4.328 4.350 -0.001 0.000 0.267 203 T C 2.442 177.172 174.700 0.051 0.000 1.039 203 T CA 1.229 63.356 62.100 0.044 0.000 1.142 203 T CB -0.860 68.026 68.868 0.031 0.000 0.866 203 T HN 0.802 nan 8.240 nan 0.000 0.444 204 A N 1.920 124.769 122.820 0.049 0.000 1.883 204 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 204 A C 2.229 179.862 177.584 0.082 0.000 1.186 204 A CA 1.817 53.887 52.037 0.054 0.000 0.624 204 A CB -0.683 18.343 19.000 0.045 0.000 0.822 204 A HN 0.593 nan 8.150 nan 0.000 0.444 205 E N -0.515 119.746 120.200 0.102 0.000 2.070 205 E HA -0.238 4.111 4.350 -0.001 0.000 0.197 205 E C 2.307 179.053 176.600 0.244 0.000 1.004 205 E CA 1.486 57.992 56.400 0.176 0.000 0.805 205 E CB -0.229 29.563 29.700 0.152 0.000 0.744 205 E HN 0.559 nan 8.360 nan 0.000 0.451 206 R N 0.570 121.172 120.500 0.170 0.000 2.115 206 R HA -0.123 4.216 4.340 -0.001 0.000 0.230 206 R C 2.115 178.421 176.300 0.011 0.000 1.111 206 R CA 0.987 57.144 56.100 0.094 0.000 0.976 206 R CB -0.061 30.282 30.300 0.072 0.000 0.870 206 R HN 0.033 nan 8.270 nan 0.000 0.445 207 E N 0.693 120.914 120.200 0.035 0.000 2.208 207 E HA -0.053 4.297 4.350 -0.001 0.000 0.193 207 E C 1.642 178.246 176.600 0.006 0.000 0.988 207 E CA 0.637 57.047 56.400 0.016 0.000 0.828 207 E CB -0.050 29.669 29.700 0.031 0.000 0.763 207 E HN 0.272 nan 8.360 nan 0.000 0.478 208 I N -0.344 120.244 120.570 0.030 0.000 2.423 208 I HA -0.276 3.893 4.170 -0.001 0.000 0.254 208 I C 1.846 177.889 176.117 -0.124 0.000 1.151 208 I CA 0.591 61.903 61.300 0.020 0.000 1.421 208 I CB -0.113 37.954 38.000 0.111 0.000 1.079 208 I HN 0.017 nan 8.210 nan 0.000 0.431 209 V N 0.458 120.250 119.914 -0.203 0.000 2.427 209 V HA -0.272 3.847 4.120 -0.001 0.000 0.248 209 V C 2.576 178.536 176.094 -0.222 0.000 1.051 209 V CA 1.804 63.900 62.300 -0.340 0.000 1.048 209 V CB -0.792 30.737 31.823 -0.490 0.000 0.666 209 V HN 0.422 nan 8.190 nan 0.000 0.456 210 R N 0.110 120.530 120.500 -0.134 0.000 2.096 210 R HA -0.229 4.110 4.340 -0.001 0.000 0.235 210 R C 2.068 178.327 176.300 -0.068 0.000 1.127 210 R CA 2.133 58.186 56.100 -0.079 0.000 0.968 210 R CB -0.310 29.966 30.300 -0.039 0.000 0.861 210 R HN 0.582 nan 8.270 nan 0.000 0.440 211 D N -0.086 120.275 120.400 -0.066 0.000 2.149 211 D HA -0.080 4.559 4.640 -0.001 0.000 0.201 211 D C 1.837 178.083 176.300 -0.090 0.000 0.972 211 D CA 1.036 55.026 54.000 -0.016 0.000 0.835 211 D CB 0.073 40.926 40.800 0.088 0.000 0.966 211 D HN 0.261 nan 8.370 nan 0.000 0.476 212 I N 0.345 120.713 120.570 -0.336 0.000 2.163 212 I HA -0.254 3.915 4.170 -0.001 0.000 0.243 212 I C 2.485 178.508 176.117 -0.156 0.000 1.085 212 I CA 1.009 62.031 61.300 -0.464 0.000 1.347 212 I CB -0.346 37.279 38.000 -0.626 0.000 1.044 212 I HN 0.040 nan 8.210 nan 0.000 0.408 213 K N 1.387 121.722 120.400 -0.107 0.000 2.020 213 K HA -0.251 4.068 4.320 -0.001 0.000 0.212 213 K C 1.896 178.528 176.600 0.054 0.000 1.050 213 K CA 2.030 58.329 56.287 0.019 0.000 0.929 213 K CB -0.094 32.425 32.500 0.033 0.000 0.714 213 K HN 0.372 nan 8.250 nan 0.000 0.443 214 E N -0.343 119.850 120.200 -0.011 0.000 2.347 214 E HA -0.100 4.249 4.350 -0.001 0.000 0.196 214 E C 1.737 178.336 176.600 -0.002 0.000 1.008 214 E CA 0.696 57.067 56.400 -0.049 0.000 0.852 214 E CB 0.271 29.938 29.700 -0.055 0.000 0.783 214 E HN 0.299 nan 8.360 nan 0.000 0.505 215 K N -0.186 120.246 120.400 0.053 0.000 2.313 215 K HA 0.163 4.482 4.320 -0.001 0.000 0.197 215 K C 1.755 178.431 176.600 0.127 0.000 1.061 215 K CA 0.317 56.663 56.287 0.099 0.000 0.980 215 K CB 0.633 33.239 32.500 0.176 0.000 0.888 215 K HN 0.090 nan 8.250 nan 0.000 0.502 216 L N 0.250 121.555 121.223 0.136 0.000 2.672 216 L HA 0.189 4.529 4.340 -0.001 0.000 0.236 216 L C 0.743 177.773 176.870 0.268 0.000 1.092 216 L CA -0.199 54.748 54.840 0.179 0.000 0.887 216 L CB 0.642 42.786 42.059 0.142 0.000 1.168 216 L HN 0.049 nan 8.230 nan 0.000 0.502 217 C N 0.504 119.971 119.300 0.279 0.000 2.500 217 C HA 0.461 4.920 4.460 -0.001 0.000 0.367 217 C C 0.024 175.335 174.990 0.535 0.000 1.283 217 C CA -0.347 58.881 59.018 0.349 0.000 2.456 217 C CB 0.225 28.181 27.740 0.360 0.000 2.457 217 C HN 0.421 nan 8.230 nan 0.000 0.632 218 Y N -1.868 118.615 120.300 0.304 0.000 2.713 218 Y HA 0.656 5.205 4.550 -0.002 0.000 0.335 218 Y C -1.412 174.608 175.900 0.201 0.000 1.222 218 Y CA -1.288 56.981 58.100 0.281 0.000 1.061 218 Y CB 0.370 38.951 38.460 0.202 0.000 1.314 218 Y HN 0.282 nan 8.280 nan 0.000 0.453 219 V N 2.667 122.741 119.914 0.266 0.000 2.394 219 V HA 0.749 4.868 4.120 -0.001 0.000 0.282 219 V C 0.343 176.511 176.094 0.123 0.000 1.031 219 V CA -0.320 62.030 62.300 0.082 0.000 0.881 219 V CB 0.913 32.799 31.823 0.104 0.000 0.982 219 V HN 1.034 nan 8.190 nan 0.000 0.451 220 A N 4.230 127.047 122.820 -0.005 0.000 2.440 220 A HA 0.410 4.729 4.320 -0.001 0.000 0.251 220 A C 0.872 178.413 177.584 -0.072 0.000 1.089 220 A CA -0.237 51.780 52.037 -0.033 0.000 0.779 220 A CB 0.332 19.220 19.000 -0.188 0.000 1.022 220 A HN 0.832 nan 8.150 nan 0.000 0.492 221 L N 0.966 122.153 121.223 -0.060 0.000 2.093 221 L HA 0.042 4.381 4.340 -0.001 0.000 0.208 221 L C 0.433 177.236 176.870 -0.113 0.000 1.085 221 L CA 1.946 56.728 54.840 -0.097 0.000 0.755 221 L CB -0.123 41.898 42.059 -0.063 0.000 0.904 221 L HN 0.756 nan 8.230 nan 0.000 0.435 222 D N -1.646 118.700 120.400 -0.090 0.000 2.389 222 D HA 0.009 4.648 4.640 -0.001 0.000 0.256 222 D C 0.741 177.018 176.300 -0.038 0.000 1.239 222 D CA -0.434 53.528 54.000 -0.063 0.000 0.925 222 D CB 0.689 41.449 40.800 -0.067 0.000 1.145 222 D HN 0.058 nan 8.370 nan 0.000 0.542 223 F N 3.845 123.728 119.950 -0.111 0.000 2.069 223 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 223 F C 1.818 177.635 175.800 0.029 0.000 1.113 223 F CA 1.567 59.550 58.000 -0.028 0.000 1.214 223 F CB 0.357 39.374 39.000 0.028 0.000 0.978 223 F HN 0.313 nan 8.300 nan 0.000 0.474 224 E N 0.325 120.503 120.200 -0.036 0.000 2.077 224 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 224 E C 1.979 178.485 176.600 -0.157 0.000 0.989 224 E CA 1.313 57.640 56.400 -0.121 0.000 0.800 224 E CB -0.830 28.883 29.700 0.021 0.000 0.746 224 E HN 0.419 nan 8.360 nan 0.000 0.452 225 N N 0.800 119.429 118.700 -0.118 0.000 2.120 225 N HA -0.160 4.579 4.740 -0.001 0.000 0.188 225 N C 1.692 177.104 175.510 -0.164 0.000 1.024 225 N CA 1.209 54.191 53.050 -0.113 0.000 0.852 225 N CB -0.091 38.343 38.487 -0.088 0.000 1.003 225 N HN 0.066 nan 8.380 nan 0.000 0.424 226 E N -0.371 119.669 120.200 -0.267 0.000 2.110 226 E HA -0.087 4.262 4.350 -0.001 0.000 0.193 226 E C 1.713 178.165 176.600 -0.248 0.000 0.988 226 E CA 0.985 57.129 56.400 -0.425 0.000 0.804 226 E CB -0.057 29.104 29.700 -0.899 0.000 0.745 226 E HN 0.239 nan 8.360 nan 0.000 0.458 227 M N -0.279 119.207 119.600 -0.190 0.000 2.149 227 M HA -0.101 4.378 4.480 -0.001 0.000 0.261 227 M C 2.216 178.501 176.300 -0.024 0.000 1.064 227 M CA 1.647 56.924 55.300 -0.040 0.000 1.102 227 M CB -1.027 31.420 32.600 -0.256 0.000 1.369 227 M HN 0.260 nan 8.290 nan 0.000 0.408 228 A N -0.763 122.019 122.820 -0.063 0.000 1.930 228 A HA -0.065 4.254 4.320 -0.001 0.000 0.215 228 A C 2.260 179.833 177.584 -0.018 0.000 1.176 228 A CA 1.734 53.749 52.037 -0.036 0.000 0.632 228 A CB -0.897 18.078 19.000 -0.042 0.000 0.819 228 A HN 0.434 nan 8.150 nan 0.000 0.445 229 T N 0.663 115.198 114.554 -0.031 0.000 2.684 229 T HA -0.107 4.242 4.350 -0.001 0.000 0.267 229 T C 2.210 176.926 174.700 0.027 0.000 1.036 229 T CA 1.757 63.848 62.100 -0.016 0.000 1.148 229 T CB -0.493 68.348 68.868 -0.046 0.000 0.863 229 T HN 0.583 nan 8.240 nan 0.000 0.436 230 A N 1.127 123.991 122.820 0.073 0.000 2.024 230 A HA 0.127 4.446 4.320 -0.001 0.000 0.220 230 A C 2.474 180.102 177.584 0.073 0.000 1.164 230 A CA 1.816 53.930 52.037 0.128 0.000 0.643 230 A CB -0.787 18.367 19.000 0.256 0.000 0.806 230 A HN 0.532 nan 8.150 nan 0.000 0.451 231 A N -1.752 121.093 122.820 0.042 0.000 2.081 231 A HA 0.201 4.520 4.320 -0.001 0.000 0.214 231 A C 2.231 179.825 177.584 0.016 0.000 1.158 231 A CA 1.385 53.435 52.037 0.022 0.000 0.724 231 A CB -0.290 18.714 19.000 0.007 0.000 0.826 231 A HN 0.379 nan 8.150 nan 0.000 0.463 232 S N -0.619 115.090 115.700 0.015 0.000 2.458 232 S HA 0.141 4.610 4.470 -0.001 0.000 0.223 232 S C 0.737 175.344 174.600 0.012 0.000 1.019 232 S CA 0.715 58.920 58.200 0.008 0.000 0.937 232 S CB -0.082 63.119 63.200 0.002 0.000 0.788 232 S HN 0.862 nan 8.310 nan 0.000 0.511 233 S N -0.430 115.283 115.700 0.022 0.000 2.615 233 S HA 0.355 4.824 4.470 -0.001 0.000 0.269 233 S C 0.162 174.784 174.600 0.036 0.000 1.161 233 S CA -0.141 58.073 58.200 0.023 0.000 0.817 233 S CB 1.277 64.487 63.200 0.017 0.000 1.131 233 S HN 0.113 nan 8.310 nan 0.000 0.467 234 S N 0.024 115.746 115.700 0.036 0.000 2.575 234 S HA 0.156 4.625 4.470 -0.001 0.000 0.215 234 S C 1.262 175.893 174.600 0.052 0.000 0.966 234 S CA 0.383 58.610 58.200 0.047 0.000 0.911 234 S CB -0.482 62.741 63.200 0.038 0.000 0.780 234 S HN 0.592 nan 8.310 nan 0.000 0.514 235 S N 2.072 117.798 115.700 0.043 0.000 2.419 235 S HA 0.122 4.591 4.470 -0.001 0.000 0.233 235 S C 1.348 175.980 174.600 0.053 0.000 1.016 235 S CA 0.984 59.206 58.200 0.036 0.000 0.974 235 S CB -0.398 62.813 63.200 0.018 0.000 0.786 235 S HN 0.581 nan 8.310 nan 0.000 0.492 236 L N 0.656 121.934 121.223 0.092 0.000 2.607 236 L HA 0.251 4.590 4.340 -0.001 0.000 0.228 236 L C 0.507 177.482 176.870 0.176 0.000 1.123 236 L CA 0.032 54.962 54.840 0.150 0.000 0.890 236 L CB -0.163 42.048 42.059 0.254 0.000 1.103 236 L HN 0.151 nan 8.230 nan 0.000 0.468 237 E N 1.213 121.490 120.200 0.128 0.000 2.398 237 E HA 0.200 4.549 4.350 -0.001 0.000 0.263 237 E C -0.262 176.405 176.600 0.112 0.000 1.046 237 E CA 0.262 56.736 56.400 0.122 0.000 0.908 237 E CB 0.738 30.495 29.700 0.095 0.000 0.963 237 E HN -0.083 nan 8.360 nan 0.000 0.431 238 K N 0.899 121.370 120.400 0.119 0.000 2.502 238 K HA 0.423 4.742 4.320 -0.001 0.000 0.257 238 K C -1.144 175.523 176.600 0.111 0.000 0.938 238 K CA -0.716 55.636 56.287 0.109 0.000 0.819 238 K CB 2.279 34.855 32.500 0.127 0.000 1.333 238 K HN 0.345 nan 8.250 nan 0.000 0.434 239 S N 0.937 116.698 115.700 0.101 0.000 2.565 239 S HA 0.513 4.982 4.470 -0.001 0.000 0.290 239 S C -1.223 173.466 174.600 0.148 0.000 1.150 239 S CA -0.615 57.648 58.200 0.106 0.000 1.058 239 S CB 0.881 64.122 63.200 0.068 0.000 1.032 239 S HN 0.498 nan 8.310 nan 0.000 0.510 240 Y N 1.689 121.991 120.300 0.003 0.000 2.373 240 Y HA 0.363 4.912 4.550 -0.002 0.000 0.336 240 Y C -0.409 175.488 175.900 -0.006 0.000 0.979 240 Y CA -0.617 57.481 58.100 -0.002 0.000 1.080 240 Y CB 1.066 39.518 38.460 -0.014 0.000 1.190 240 Y HN 0.717 nan 8.280 nan 0.000 0.446 241 E N 6.962 126.941 120.200 -0.368 0.000 2.167 241 E HA 0.330 4.679 4.350 -0.001 0.000 0.284 241 E C -1.097 175.325 176.600 -0.297 0.000 1.016 241 E CA -0.430 55.826 56.400 -0.240 0.000 0.817 241 E CB 0.677 30.257 29.700 -0.200 0.000 1.080 241 E HN 0.780 nan 8.360 nan 0.000 0.397 242 L N 5.840 127.039 121.223 -0.041 0.000 2.472 242 L HA 0.164 4.504 4.340 -0.001 0.000 0.260 242 L C -1.524 175.348 176.870 0.004 0.000 1.209 242 L CA -1.604 53.273 54.840 0.061 0.000 0.817 242 L CB 0.303 42.422 42.059 0.100 0.000 1.106 242 L HN 0.555 nan 8.230 nan 0.000 0.479 243 P HA -0.177 nan 4.420 nan 0.000 0.218 243 P C 0.797 178.100 177.300 0.005 0.000 1.148 243 P CA 1.221 64.329 63.100 0.013 0.000 0.822 243 P CB 0.075 31.797 31.700 0.037 0.000 0.784 244 D N -1.239 119.170 120.400 0.015 0.000 2.077 244 D HA -0.076 4.564 4.640 -0.001 0.000 0.193 244 D C 1.665 177.965 176.300 0.000 0.000 0.989 244 D CA 2.259 56.265 54.000 0.010 0.000 0.831 244 D CB -0.884 39.925 40.800 0.015 0.000 0.979 244 D HN 0.212 nan 8.370 nan 0.000 0.449 245 G N -2.042 106.757 108.800 -0.001 0.000 3.990 245 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.213 245 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.213 245 G C -0.387 174.511 174.900 -0.004 0.000 0.849 245 G CA -0.312 44.782 45.100 -0.009 0.000 0.857 245 G HN 0.199 nan 8.290 nan 0.000 0.484 246 Q N 1.388 121.194 119.800 0.010 0.000 2.269 246 Q HA 0.291 4.631 4.340 -0.001 0.000 0.300 246 Q C 0.110 176.126 176.000 0.025 0.000 1.070 246 Q CA 0.485 56.302 55.803 0.022 0.000 0.957 246 Q CB 1.919 30.677 28.738 0.034 0.000 1.131 246 Q HN 0.229 nan 8.270 nan 0.000 0.377 247 V N 5.338 125.269 119.914 0.029 0.000 2.439 247 V HA 0.460 4.579 4.120 -0.001 0.000 0.282 247 V C 0.417 176.553 176.094 0.070 0.000 1.039 247 V CA -0.569 61.752 62.300 0.036 0.000 0.913 247 V CB 0.949 32.786 31.823 0.024 0.000 0.983 247 V HN 0.660 nan 8.190 nan 0.000 0.460 248 I N 1.423 122.044 120.570 0.084 0.000 2.740 248 I HA 0.812 4.981 4.170 -0.001 0.000 0.303 248 I C -0.325 175.843 176.117 0.085 0.000 1.044 248 I CA -0.308 61.041 61.300 0.082 0.000 1.064 248 I CB 2.641 40.604 38.000 -0.063 0.000 1.249 248 I HN 0.427 nan 8.210 nan 0.000 0.433 249 T N 6.385 121.017 114.554 0.131 0.000 2.807 249 T HA 0.667 5.016 4.350 -0.001 0.000 0.279 249 T C -0.427 174.356 174.700 0.140 0.000 0.993 249 T CA -0.378 61.798 62.100 0.126 0.000 0.970 249 T CB 1.308 70.248 68.868 0.121 0.000 0.950 249 T HN 0.670 nan 8.240 nan 0.000 0.441 250 I N 0.023 120.657 120.570 0.107 0.000 2.608 250 I HA 0.916 5.086 4.170 -0.001 0.000 0.295 250 I C 0.352 176.534 176.117 0.108 0.000 1.049 250 I CA -0.649 60.713 61.300 0.103 0.000 1.063 250 I CB 1.897 39.926 38.000 0.048 0.000 1.248 250 I HN 0.655 nan 8.210 nan 0.000 0.424 251 G N 3.781 112.635 108.800 0.091 0.000 2.968 251 G HA2 0.036 3.995 3.960 -0.001 0.000 0.206 251 G HA3 0.036 3.995 3.960 -0.001 0.000 0.206 251 G C 0.667 175.594 174.900 0.044 0.000 2.051 251 G CA 0.454 45.619 45.100 0.109 0.000 0.773 251 G HN 0.785 nan 8.290 nan 0.000 0.741 252 N N 1.138 119.796 118.700 -0.070 0.000 2.443 252 N HA -0.052 4.687 4.740 -0.001 0.000 0.184 252 N C 1.470 176.561 175.510 -0.699 0.000 1.037 252 N CA 1.612 54.372 53.050 -0.484 0.000 0.896 252 N CB -0.350 37.920 38.487 -0.361 0.000 0.959 252 N HN 0.434 nan 8.380 nan 0.000 0.442 253 E N 0.532 120.542 120.200 -0.316 0.000 2.209 253 E HA -0.064 4.285 4.350 -0.001 0.000 0.196 253 E C 1.868 178.330 176.600 -0.231 0.000 0.993 253 E CA 0.785 57.033 56.400 -0.254 0.000 0.819 253 E CB -0.144 29.470 29.700 -0.143 0.000 0.745 253 E HN 0.453 nan 8.360 nan 0.000 0.477 254 R N -0.324 120.075 120.500 -0.169 0.000 2.091 254 R HA -0.153 4.186 4.340 -0.001 0.000 0.238 254 R C 1.831 178.041 176.300 -0.150 0.000 1.136 254 R CA 1.818 57.906 56.100 -0.020 0.000 0.959 254 R CB -0.325 30.120 30.300 0.241 0.000 0.856 254 R HN 0.411 nan 8.270 nan 0.000 0.437 255 F N -1.984 117.786 119.950 -0.300 0.000 2.720 255 F HA 0.370 4.895 4.527 -0.002 0.000 0.301 255 F C 1.718 177.519 175.800 0.001 0.000 1.103 255 F CA -0.603 57.168 58.000 -0.382 0.000 1.291 255 F CB -0.070 38.502 39.000 -0.713 0.000 1.086 255 F HN -0.327 nan 8.300 nan 0.000 0.592 256 R N 0.301 120.651 120.500 -0.250 0.000 2.092 256 R HA -0.110 4.230 4.340 -0.001 0.000 0.231 256 R C 2.385 178.835 176.300 0.251 0.000 1.119 256 R CA 1.440 57.633 56.100 0.155 0.000 0.970 256 R CB -1.002 29.308 30.300 0.017 0.000 0.864 256 R HN 0.587 nan 8.270 nan 0.000 0.440 257 C N 1.750 121.103 119.300 0.089 0.000 2.440 257 C HA -0.025 4.434 4.460 -0.001 0.000 0.282 257 C C -0.486 174.524 174.990 0.034 0.000 1.223 257 C CA 0.926 60.037 59.018 0.156 0.000 1.744 257 C CB -1.016 26.742 27.740 0.031 0.000 2.061 257 C HN 0.305 nan 8.230 nan 0.000 0.456 258 P HA -0.042 nan 4.420 nan 0.000 0.233 258 P C 1.078 178.270 177.300 -0.180 0.000 1.167 258 P CA 1.534 64.388 63.100 -0.410 0.000 0.770 258 P CB -0.323 30.764 31.700 -1.022 0.000 0.837 259 E N 0.705 120.842 120.200 -0.105 0.000 2.209 259 E HA -0.140 4.209 4.350 -0.001 0.000 0.196 259 E C 1.635 177.975 176.600 -0.434 0.000 0.993 259 E CA 1.592 57.864 56.400 -0.212 0.000 0.819 259 E CB -1.288 28.187 29.700 -0.375 0.000 0.745 259 E HN 0.103 nan 8.360 nan 0.000 0.477 260 T N 0.931 115.246 114.554 -0.398 0.000 2.721 260 T HA -0.212 4.138 4.350 -0.001 0.000 0.268 260 T C 1.697 176.191 174.700 -0.343 0.000 1.038 260 T CA 1.502 63.330 62.100 -0.454 0.000 1.145 260 T CB -0.301 68.381 68.868 -0.310 0.000 0.858 260 T HN 0.197 nan 8.240 nan 0.000 0.459 261 L N -0.700 120.366 121.223 -0.262 0.000 2.083 261 L HA -0.054 4.285 4.340 -0.001 0.000 0.209 261 L C 2.109 178.729 176.870 -0.416 0.000 1.083 261 L CA 1.426 56.067 54.840 -0.332 0.000 0.752 261 L CB -0.474 41.345 42.059 -0.399 0.000 0.899 261 L HN 0.269 nan 8.230 nan 0.000 0.433 262 F N -1.071 118.737 119.950 -0.237 0.000 2.530 262 F HA 0.050 4.577 4.527 -0.001 0.000 0.292 262 F C 1.148 176.820 175.800 -0.215 0.000 1.109 262 F CA 0.273 58.175 58.000 -0.162 0.000 1.450 262 F CB 0.238 39.063 39.000 -0.292 0.000 1.114 262 F HN 0.005 nan 8.300 nan 0.000 0.560 263 Q N 0.484 120.093 119.800 -0.318 0.000 2.907 263 Q HA 0.195 4.534 4.340 -0.001 0.000 0.262 263 Q C -2.135 173.588 176.000 -0.461 0.000 0.997 263 Q CA -1.579 53.944 55.803 -0.468 0.000 0.797 263 Q CB 1.142 29.324 28.738 -0.926 0.000 1.228 263 Q HN 0.034 nan 8.270 nan 0.000 0.466 264 P HA -0.204 nan 4.420 nan 0.000 0.223 264 P C 1.294 178.513 177.300 -0.134 0.000 1.144 264 P CA 1.270 64.248 63.100 -0.205 0.000 0.783 264 P CB 0.219 31.829 31.700 -0.150 0.000 0.771 265 S N -1.981 113.672 115.700 -0.077 0.000 2.469 265 S HA -0.168 4.301 4.470 -0.001 0.000 0.238 265 S C 1.635 176.311 174.600 0.128 0.000 0.998 265 S CA 0.812 59.030 58.200 0.029 0.000 0.957 265 S CB -1.514 61.731 63.200 0.075 0.000 0.764 265 S HN -0.023 nan 8.310 nan 0.000 0.514 266 F N 2.591 122.411 119.950 -0.216 0.000 2.250 266 F HA 0.121 4.647 4.527 -0.001 0.000 0.301 266 F C 1.778 177.330 175.800 -0.414 0.000 1.077 266 F CA -0.055 57.761 58.000 -0.307 0.000 1.348 266 F CB -0.594 38.115 39.000 -0.485 0.000 1.040 266 F HN 0.418 nan 8.300 nan 0.000 0.509 267 I N -3.685 116.775 120.570 -0.182 0.000 3.762 267 I HA 0.548 4.717 4.170 -0.001 0.000 0.333 267 I C 1.200 177.277 176.117 -0.067 0.000 1.566 267 I CA 0.315 61.516 61.300 -0.166 0.000 1.129 267 I CB -0.067 37.809 38.000 -0.208 0.000 1.218 267 I HN 0.097 nan 8.210 nan 0.000 0.456 268 G N 1.745 110.525 108.800 -0.033 0.000 2.153 268 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.252 268 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.252 268 G C -0.001 174.881 174.900 -0.030 0.000 0.994 268 G CA 0.296 45.386 45.100 -0.018 0.000 0.698 268 G HN 0.491 nan 8.290 nan 0.000 0.521 269 M N -0.118 119.453 119.600 -0.047 0.000 2.363 269 M HA 0.365 4.845 4.480 -0.001 0.000 0.343 269 M C 0.857 177.130 176.300 -0.047 0.000 1.165 269 M CA -0.341 54.927 55.300 -0.053 0.000 1.046 269 M CB 1.183 33.737 32.600 -0.078 0.000 1.648 269 M HN 0.152 nan 8.290 nan 0.000 0.452 270 E N 0.899 121.075 120.200 -0.041 0.000 2.370 270 E HA 0.069 4.418 4.350 -0.001 0.000 0.194 270 E C 0.058 176.632 176.600 -0.043 0.000 1.057 270 E CA -0.293 56.087 56.400 -0.033 0.000 1.011 270 E CB 0.304 29.991 29.700 -0.023 0.000 1.132 270 E HN 0.607 nan 8.360 nan 0.000 0.450 271 S N 0.012 115.676 115.700 -0.060 0.000 2.713 271 S HA 0.633 5.102 4.470 -0.001 0.000 0.283 271 S C 0.299 174.852 174.600 -0.079 0.000 1.161 271 S CA -0.746 57.414 58.200 -0.068 0.000 0.999 271 S CB 1.672 64.825 63.200 -0.078 0.000 1.039 271 S HN 0.115 nan 8.310 nan 0.000 0.548 272 A N 0.890 123.658 122.820 -0.087 0.000 2.445 272 A HA 0.595 4.914 4.320 -0.001 0.000 0.242 272 A C 0.861 178.360 177.584 -0.141 0.000 1.075 272 A CA -0.018 51.952 52.037 -0.113 0.000 0.777 272 A CB -0.771 18.158 19.000 -0.117 0.000 1.013 272 A HN 1.282 nan 8.150 nan 0.000 0.493 273 G N -0.243 108.463 108.800 -0.156 0.000 2.580 273 G HA2 0.416 4.375 3.960 -0.001 0.000 0.278 273 G HA3 0.416 4.375 3.960 -0.001 0.000 0.278 273 G C 0.981 175.765 174.900 -0.194 0.000 1.212 273 G CA -0.098 44.925 45.100 -0.128 0.000 0.939 273 G HN 1.160 nan 8.290 nan 0.000 0.513 274 I N -1.584 118.844 120.570 -0.236 0.000 2.567 274 I HA -0.143 4.027 4.170 -0.001 0.000 0.257 274 I C 2.127 178.179 176.117 -0.109 0.000 1.184 274 I CA 1.475 62.629 61.300 -0.244 0.000 1.451 274 I CB -0.514 37.252 38.000 -0.391 0.000 1.089 274 I HN 0.599 nan 8.210 nan 0.000 0.441 275 H N 1.378 120.375 119.070 -0.122 0.000 2.403 275 H HA -0.054 4.501 4.556 -0.001 0.000 0.298 275 H C 1.852 177.229 175.328 0.081 0.000 1.059 275 H CA 1.525 57.612 56.048 0.066 0.000 1.363 275 H CB -0.729 29.163 29.762 0.217 0.000 1.410 275 H HN 0.619 nan 8.280 nan 0.000 0.528 276 E N 1.724 121.522 120.200 -0.670 0.000 2.107 276 E HA -0.129 4.220 4.350 -0.001 0.000 0.191 276 E C 2.037 178.578 176.600 -0.099 0.000 0.982 276 E CA 1.710 57.914 56.400 -0.328 0.000 0.809 276 E CB 0.085 29.564 29.700 -0.367 0.000 0.756 276 E HN 0.579 nan 8.360 nan 0.000 0.459 277 T N -1.861 112.615 114.554 -0.129 0.000 2.833 277 T HA -0.115 4.235 4.350 -0.001 0.000 0.269 277 T C 1.954 176.628 174.700 -0.044 0.000 1.054 277 T CA 1.649 63.701 62.100 -0.081 0.000 1.135 277 T CB -0.690 68.119 68.868 -0.098 0.000 0.869 277 T HN 0.021 nan 8.240 nan 0.000 0.466 278 T N 0.817 115.364 114.554 -0.011 0.000 2.674 278 T HA -0.057 4.292 4.350 -0.001 0.000 0.265 278 T C 1.459 176.184 174.700 0.042 0.000 1.039 278 T CA 1.482 63.593 62.100 0.018 0.000 1.150 278 T CB -0.679 68.227 68.868 0.064 0.000 0.864 278 T HN 0.504 nan 8.240 nan 0.000 0.427 279 Y N 2.453 122.745 120.300 -0.013 0.000 2.081 279 Y HA -0.213 4.337 4.550 -0.001 0.000 0.280 279 Y C 2.077 177.958 175.900 -0.033 0.000 1.163 279 Y CA 1.573 59.679 58.100 0.010 0.000 1.135 279 Y CB -0.821 37.669 38.460 0.050 0.000 0.970 279 Y HN 0.296 nan 8.280 nan 0.000 0.498 280 N N -1.112 117.518 118.700 -0.117 0.000 2.223 280 N HA -0.197 4.542 4.740 -0.001 0.000 0.185 280 N C 2.051 177.436 175.510 -0.208 0.000 1.016 280 N CA 0.998 53.925 53.050 -0.205 0.000 0.863 280 N CB -0.306 38.132 38.487 -0.082 0.000 0.983 280 N HN 0.271 nan 8.380 nan 0.000 0.429 281 S N 0.936 116.539 115.700 -0.161 0.000 2.355 281 S HA -0.019 4.451 4.470 -0.001 0.000 0.222 281 S C 1.870 176.344 174.600 -0.210 0.000 1.031 281 S CA 0.752 58.855 58.200 -0.162 0.000 0.993 281 S CB -0.167 62.961 63.200 -0.119 0.000 0.859 281 S HN 0.205 nan 8.310 nan 0.000 0.453 282 I N 1.444 121.864 120.570 -0.251 0.000 2.226 282 I HA -0.162 4.007 4.170 -0.001 0.000 0.245 282 I C 2.202 178.139 176.117 -0.301 0.000 1.100 282 I CA 1.026 62.136 61.300 -0.317 0.000 1.374 282 I CB -0.226 37.480 38.000 -0.488 0.000 1.057 282 I HN 0.349 nan 8.210 nan 0.000 0.413 283 M N 0.057 119.438 119.600 -0.365 0.000 2.557 283 M HA -0.101 4.378 4.480 -0.001 0.000 0.259 283 M C 1.726 177.920 176.300 -0.176 0.000 1.086 283 M CA 1.240 56.357 55.300 -0.306 0.000 1.096 283 M CB -0.771 31.556 32.600 -0.455 0.000 1.424 283 M HN 0.157 nan 8.290 nan 0.000 0.488 284 K N -0.444 119.860 120.400 -0.160 0.000 2.459 284 K HA 0.074 4.394 4.320 -0.001 0.000 0.193 284 K C 0.500 177.087 176.600 -0.022 0.000 1.030 284 K CA 0.186 56.422 56.287 -0.085 0.000 1.026 284 K CB -0.029 32.393 32.500 -0.129 0.000 0.809 284 K HN 0.311 nan 8.250 nan 0.000 0.504 285 C N 2.165 121.419 119.300 -0.077 0.000 2.364 285 C HA 0.230 4.689 4.460 -0.001 0.000 0.356 285 C C 0.224 175.186 174.990 -0.046 0.000 1.201 285 C CA -1.186 57.807 59.018 -0.041 0.000 2.227 285 C CB 0.758 28.435 27.740 -0.106 0.000 2.387 285 C HN 0.377 nan 8.230 nan 0.000 0.546 286 D N 1.325 121.694 120.400 -0.053 0.000 2.583 286 D HA -0.047 4.592 4.640 -0.001 0.000 0.232 286 D C 1.064 177.322 176.300 -0.070 0.000 1.128 286 D CA 0.408 54.363 54.000 -0.075 0.000 0.859 286 D CB 0.295 41.020 40.800 -0.124 0.000 1.169 286 D HN 0.541 nan 8.370 nan 0.000 0.481 287 I N 1.562 122.106 120.570 -0.043 0.000 2.300 287 I HA -0.351 3.818 4.170 -0.001 0.000 0.252 287 I C 1.537 177.646 176.117 -0.014 0.000 1.119 287 I CA 1.605 62.896 61.300 -0.016 0.000 1.384 287 I CB 0.197 38.197 38.000 -0.000 0.000 1.062 287 I HN 0.272 nan 8.210 nan 0.000 0.426 288 D N 0.319 120.695 120.400 -0.039 0.000 2.312 288 D HA -0.125 4.514 4.640 -0.001 0.000 0.211 288 D C 1.773 178.050 176.300 -0.039 0.000 0.964 288 D CA 1.240 55.220 54.000 -0.033 0.000 0.877 288 D CB -0.146 40.624 40.800 -0.049 0.000 0.924 288 D HN 0.667 nan 8.370 nan 0.000 0.515 289 I N -3.614 116.910 120.570 -0.077 0.000 3.956 289 I HA 0.273 4.442 4.170 -0.001 0.000 0.333 289 I C 1.719 177.826 176.117 -0.016 0.000 1.302 289 I CA -0.348 60.916 61.300 -0.060 0.000 1.122 289 I CB 0.182 38.081 38.000 -0.169 0.000 1.013 289 I HN -0.261 nan 8.210 nan 0.000 0.405 290 R N 1.930 122.422 120.500 -0.013 0.000 2.096 290 R HA -0.135 4.204 4.340 -0.001 0.000 0.235 290 R C 2.211 178.565 176.300 0.090 0.000 1.127 290 R CA 1.645 57.725 56.100 -0.033 0.000 0.968 290 R CB -0.310 30.000 30.300 0.016 0.000 0.861 290 R HN 0.434 nan 8.270 nan 0.000 0.440 291 K N 0.903 121.405 120.400 0.170 0.000 2.063 291 K HA -0.182 4.137 4.320 -0.001 0.000 0.208 291 K C 1.140 177.840 176.600 0.166 0.000 1.048 291 K CA 1.896 58.313 56.287 0.216 0.000 0.928 291 K CB 0.054 32.635 32.500 0.134 0.000 0.713 291 K HN 0.048 nan 8.250 nan 0.000 0.442 292 D N 0.767 121.232 120.400 0.109 0.000 2.178 292 D HA -0.108 4.531 4.640 -0.001 0.000 0.202 292 D C 1.999 178.346 176.300 0.079 0.000 0.974 292 D CA 0.867 54.926 54.000 0.099 0.000 0.841 292 D CB 0.005 40.873 40.800 0.113 0.000 0.953 292 D HN 0.266 nan 8.370 nan 0.000 0.478 293 L N -0.414 120.825 121.223 0.026 0.000 2.023 293 L HA -0.165 4.174 4.340 -0.001 0.000 0.205 293 L C 2.428 179.291 176.870 -0.012 0.000 1.073 293 L CA 0.897 55.714 54.840 -0.039 0.000 0.745 293 L CB -0.649 41.316 42.059 -0.158 0.000 0.900 293 L HN -0.005 nan 8.230 nan 0.000 0.435 294 Y N 0.535 120.867 120.300 0.054 0.000 2.207 294 Y HA -0.232 4.317 4.550 -0.001 0.000 0.287 294 Y C 2.565 178.499 175.900 0.056 0.000 1.156 294 Y CA 1.180 59.316 58.100 0.061 0.000 1.182 294 Y CB -0.684 37.814 38.460 0.063 0.000 0.979 294 Y HN 0.140 nan 8.280 nan 0.000 0.521 295 A N -0.769 122.179 122.820 0.214 0.000 2.238 295 A HA 0.034 4.354 4.320 -0.001 0.000 0.208 295 A C 0.537 178.184 177.584 0.104 0.000 1.177 295 A CA 0.498 52.618 52.037 0.139 0.000 0.804 295 A CB -0.352 18.716 19.000 0.113 0.000 0.823 295 A HN 0.416 nan 8.150 nan 0.000 0.482 296 N N 0.479 119.237 118.700 0.096 0.000 2.673 296 N HA 0.046 4.786 4.740 -0.001 0.000 0.265 296 N C -1.388 174.159 175.510 0.062 0.000 1.709 296 N CA -0.131 52.963 53.050 0.073 0.000 0.792 296 N CB 0.308 38.835 38.487 0.066 0.000 1.286 296 N HN 0.505 nan 8.380 nan 0.000 0.506 297 N N 1.267 120.010 118.700 0.072 0.000 2.469 297 N HA 0.177 4.916 4.740 -0.001 0.000 0.239 297 N C -0.743 174.801 175.510 0.057 0.000 1.053 297 N CA -0.281 52.806 53.050 0.062 0.000 0.937 297 N CB 0.893 39.432 38.487 0.087 0.000 1.163 297 N HN -0.103 nan 8.380 nan 0.000 0.509 298 V N 5.076 125.016 119.914 0.043 0.000 2.406 298 V HA 0.234 4.353 4.120 -0.001 0.000 0.272 298 V C 0.538 176.653 176.094 0.034 0.000 1.043 298 V CA -0.211 62.112 62.300 0.039 0.000 0.915 298 V CB 1.113 32.956 31.823 0.033 0.000 0.988 298 V HN 0.696 nan 8.190 nan 0.000 0.466 299 M N 4.882 124.505 119.600 0.040 0.000 2.264 299 M HA 0.519 4.998 4.480 -0.001 0.000 0.352 299 M C -0.016 176.300 176.300 0.026 0.000 1.173 299 M CA 0.063 55.384 55.300 0.036 0.000 1.075 299 M CB 1.776 34.406 32.600 0.051 0.000 1.621 299 M HN 0.808 nan 8.290 nan 0.000 0.457 300 S N 1.627 117.339 115.700 0.019 0.000 2.564 300 S HA 0.988 5.457 4.470 -0.001 0.000 0.274 300 S C -0.437 174.167 174.600 0.008 0.000 1.124 300 S CA -0.276 57.932 58.200 0.015 0.000 0.869 300 S CB 2.163 65.374 63.200 0.018 0.000 1.105 300 S HN 1.270 nan 8.310 nan 0.000 0.472 301 G N 0.188 108.985 108.800 -0.004 0.000 2.587 301 G HA2 0.365 4.324 3.960 -0.001 0.000 0.686 301 G HA3 0.365 4.324 3.960 -0.001 0.000 0.686 301 G C 0.642 175.514 174.900 -0.047 0.000 1.236 301 G CA -0.111 44.983 45.100 -0.011 0.000 0.820 301 G HN 1.680 nan 8.290 nan 0.000 0.645 302 G N -0.689 108.073 108.800 -0.063 0.000 2.469 302 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.220 302 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.220 302 G C 1.711 176.545 174.900 -0.109 0.000 1.136 302 G CA 2.355 47.391 45.100 -0.107 0.000 0.759 302 G HN 1.363 nan 8.290 nan 0.000 0.562 303 T N 0.570 115.103 114.554 -0.036 0.000 3.118 303 T HA 0.007 4.356 4.350 -0.001 0.000 0.260 303 T C 2.355 177.123 174.700 0.114 0.000 1.139 303 T CA 1.447 63.574 62.100 0.046 0.000 1.085 303 T CB -0.175 68.746 68.868 0.088 0.000 0.934 303 T HN 0.544 nan 8.240 nan 0.000 0.518 304 T N -0.604 113.974 114.554 0.040 0.000 3.219 304 T HA 0.199 4.549 4.350 -0.001 0.000 0.249 304 T C 1.546 176.267 174.700 0.034 0.000 1.099 304 T CA -0.109 62.038 62.100 0.078 0.000 0.988 304 T CB -0.314 68.583 68.868 0.048 0.000 0.999 304 T HN 0.092 nan 8.240 nan 0.000 0.550 305 M N 0.488 120.022 119.600 -0.110 0.000 2.556 305 M HA 0.248 4.727 4.480 -0.001 0.000 0.245 305 M C -0.353 175.861 176.300 -0.143 0.000 1.128 305 M CA -0.083 55.124 55.300 -0.156 0.000 1.069 305 M CB -0.749 31.712 32.600 -0.230 0.000 1.469 305 M HN 0.337 nan 8.290 nan 0.000 0.494 306 Y N 1.869 122.207 120.300 0.064 0.000 2.717 306 Y HA 0.016 4.565 4.550 -0.001 0.000 0.330 306 Y C -1.670 174.300 175.900 0.117 0.000 1.217 306 Y CA -1.546 56.617 58.100 0.105 0.000 1.506 306 Y CB -0.753 37.786 38.460 0.132 0.000 1.268 306 Y HN 0.107 nan 8.280 nan 0.000 0.561 307 P HA 0.010 nan 4.420 nan 0.000 0.265 307 P C 0.836 178.287 177.300 0.253 0.000 1.187 307 P CA 1.653 64.873 63.100 0.201 0.000 0.766 307 P CB 0.554 32.351 31.700 0.162 0.000 0.820 308 G N 2.533 111.436 108.800 0.172 0.000 2.253 308 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.251 308 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.251 308 G C 0.963 175.953 174.900 0.149 0.000 0.998 308 G CA 0.273 45.467 45.100 0.156 0.000 0.621 308 G HN 0.559 nan 8.290 nan 0.000 0.524 309 I N 1.158 121.851 120.570 0.205 0.000 2.226 309 I HA 0.098 4.267 4.170 -0.001 0.000 0.245 309 I C 2.957 179.196 176.117 0.204 0.000 1.100 309 I CA 2.246 63.695 61.300 0.249 0.000 1.374 309 I CB -0.226 37.955 38.000 0.302 0.000 1.057 309 I HN 0.378 nan 8.210 nan 0.000 0.413 310 A N 0.280 123.189 122.820 0.148 0.000 1.902 310 A HA -0.272 4.047 4.320 -0.001 0.000 0.217 310 A C 1.821 179.462 177.584 0.095 0.000 1.181 310 A CA 2.322 54.430 52.037 0.119 0.000 0.623 310 A CB -0.909 18.145 19.000 0.090 0.000 0.818 310 A HN 0.495 nan 8.150 nan 0.000 0.443 311 D N -1.089 119.352 120.400 0.069 0.000 2.117 311 D HA -0.136 4.503 4.640 -0.001 0.000 0.197 311 D C 2.141 178.448 176.300 0.011 0.000 0.987 311 D CA 1.588 55.609 54.000 0.036 0.000 0.829 311 D CB -0.117 40.696 40.800 0.022 0.000 0.961 311 D HN 0.398 nan 8.370 nan 0.000 0.460 312 R N 0.190 120.683 120.500 -0.010 0.000 2.075 312 R HA -0.022 4.317 4.340 -0.001 0.000 0.232 312 R C 1.918 178.196 176.300 -0.037 0.000 1.126 312 R CA 1.009 57.030 56.100 -0.131 0.000 0.963 312 R CB -0.485 29.608 30.300 -0.345 0.000 0.858 312 R HN 0.109 nan 8.270 nan 0.000 0.435 313 M N 0.524 120.218 119.600 0.157 0.000 2.149 313 M HA -0.143 4.336 4.480 -0.001 0.000 0.261 313 M C 2.108 178.495 176.300 0.145 0.000 1.064 313 M CA 2.027 57.474 55.300 0.244 0.000 1.102 313 M CB -0.386 32.370 32.600 0.259 0.000 1.369 313 M HN 0.308 nan 8.290 nan 0.000 0.408 314 Q N 0.366 120.224 119.800 0.096 0.000 2.084 314 Q HA -0.234 4.105 4.340 -0.001 0.000 0.202 314 Q C 2.055 178.082 176.000 0.045 0.000 0.978 314 Q CA 2.465 58.312 55.803 0.074 0.000 0.844 314 Q CB -0.446 28.324 28.738 0.054 0.000 0.898 314 Q HN 0.632 nan 8.270 nan 0.000 0.426 315 K N -0.472 119.936 120.400 0.013 0.000 2.026 315 K HA -0.197 4.122 4.320 -0.001 0.000 0.208 315 K C 1.738 178.330 176.600 -0.013 0.000 1.048 315 K CA 1.611 57.887 56.287 -0.018 0.000 0.929 315 K CB -0.045 32.422 32.500 -0.056 0.000 0.713 315 K HN 0.223 nan 8.250 nan 0.000 0.439 316 E N 0.692 120.893 120.200 0.002 0.000 2.107 316 E HA -0.116 4.234 4.350 -0.001 0.000 0.191 316 E C 2.093 178.751 176.600 0.097 0.000 0.982 316 E CA 0.622 57.041 56.400 0.031 0.000 0.809 316 E CB -0.031 29.692 29.700 0.038 0.000 0.756 316 E HN 0.360 nan 8.360 nan 0.000 0.459 317 I N 1.267 121.915 120.570 0.130 0.000 2.315 317 I HA -0.154 4.016 4.170 -0.001 0.000 0.248 317 I C 2.160 178.302 176.117 0.042 0.000 1.117 317 I CA 1.092 62.480 61.300 0.146 0.000 1.404 317 I CB -1.478 36.658 38.000 0.227 0.000 1.071 317 I HN 0.034 nan 8.210 nan 0.000 0.419 318 T N 1.469 116.030 114.554 0.012 0.000 2.720 318 T HA -0.127 4.223 4.350 -0.001 0.000 0.268 318 T C 1.990 176.653 174.700 -0.062 0.000 1.037 318 T CA 1.587 63.662 62.100 -0.041 0.000 1.144 318 T CB -0.230 68.621 68.868 -0.029 0.000 0.864 318 T HN 0.452 nan 8.240 nan 0.000 0.444 319 A N 0.492 123.284 122.820 -0.047 0.000 2.067 319 A HA 0.118 4.437 4.320 -0.001 0.000 0.219 319 A C 2.159 179.680 177.584 -0.105 0.000 1.158 319 A CA 0.999 53.001 52.037 -0.060 0.000 0.661 319 A CB -0.511 18.465 19.000 -0.040 0.000 0.801 319 A HN 0.494 nan 8.150 nan 0.000 0.452 320 L N -1.467 119.662 121.223 -0.157 0.000 2.408 320 L HA 0.226 4.565 4.340 -0.001 0.000 0.215 320 L C 1.567 178.249 176.870 -0.313 0.000 1.081 320 L CA 0.212 54.830 54.840 -0.369 0.000 0.840 320 L CB -0.235 41.448 42.059 -0.626 0.000 1.002 320 L HN 0.373 nan 8.230 nan 0.000 0.468 321 A N 0.148 122.876 122.820 -0.152 0.000 2.272 321 A HA 0.480 4.800 4.320 -0.001 0.000 0.275 321 A C -2.195 175.318 177.584 -0.118 0.000 1.096 321 A CA -1.112 50.845 52.037 -0.133 0.000 0.822 321 A CB -0.494 18.194 19.000 -0.521 0.000 1.088 321 A HN -0.061 nan 8.150 nan 0.000 0.495 322 P HA 0.038 nan 4.420 nan 0.000 0.267 322 P C 0.856 178.102 177.300 -0.089 0.000 1.200 322 P CA 0.586 63.651 63.100 -0.059 0.000 0.772 322 P CB 0.581 32.260 31.700 -0.034 0.000 0.855 323 S N -0.189 115.478 115.700 -0.055 0.000 2.507 323 S HA -0.096 4.374 4.470 -0.001 0.000 0.235 323 S C 1.172 175.740 174.600 -0.053 0.000 0.988 323 S CA 1.293 59.461 58.200 -0.053 0.000 0.944 323 S CB -0.920 62.260 63.200 -0.034 0.000 0.762 323 S HN 0.453 nan 8.310 nan 0.000 0.526 324 T N 1.491 116.014 114.554 -0.052 0.000 3.105 324 T HA 0.393 4.742 4.350 -0.001 0.000 0.253 324 T C 0.120 174.787 174.700 -0.055 0.000 1.047 324 T CA -0.291 61.785 62.100 -0.041 0.000 0.944 324 T CB -0.154 68.701 68.868 -0.021 0.000 1.016 324 T HN 0.304 nan 8.240 nan 0.000 0.544 325 M N 2.928 122.464 119.600 -0.105 0.000 2.217 325 M HA 0.301 4.781 4.480 -0.001 0.000 0.352 325 M C -0.032 176.209 176.300 -0.099 0.000 1.376 325 M CA -0.968 54.245 55.300 -0.144 0.000 1.107 325 M CB 0.439 32.814 32.600 -0.376 0.000 1.723 325 M HN -0.187 nan 8.290 nan 0.000 0.461 326 K N 5.101 125.482 120.400 -0.032 0.000 2.297 326 K HA 0.473 4.792 4.320 -0.001 0.000 0.286 326 K C -1.549 175.067 176.600 0.027 0.000 1.053 326 K CA 0.273 56.560 56.287 0.000 0.000 0.940 326 K CB 0.084 32.600 32.500 0.027 0.000 1.019 326 K HN 0.740 nan 8.250 nan 0.000 0.475 327 I N 4.460 125.045 120.570 0.025 0.000 2.406 327 I HA 0.329 4.498 4.170 -0.001 0.000 0.290 327 I C -0.557 175.610 176.117 0.082 0.000 0.999 327 I CA -0.600 60.744 61.300 0.073 0.000 1.124 327 I CB 1.735 39.761 38.000 0.043 0.000 1.289 327 I HN 0.567 nan 8.210 nan 0.000 0.441 328 K N 7.204 127.668 120.400 0.107 0.000 2.507 328 K HA 0.532 4.851 4.320 -0.001 0.000 0.251 328 K C -1.534 175.121 176.600 0.091 0.000 0.943 328 K CA -0.625 55.712 56.287 0.085 0.000 0.794 328 K CB 1.413 33.956 32.500 0.071 0.000 1.188 328 K HN 0.379 nan 8.250 nan 0.000 0.428 329 I N 5.514 126.133 120.570 0.082 0.000 2.315 329 I HA 0.293 4.462 4.170 -0.001 0.000 0.291 329 I C -0.167 175.990 176.117 0.067 0.000 1.006 329 I CA -0.935 60.414 61.300 0.082 0.000 1.265 329 I CB 0.769 38.823 38.000 0.090 0.000 1.387 329 I HN 0.557 nan 8.210 nan 0.000 0.475 330 I N 5.754 126.362 120.570 0.062 0.000 2.330 330 I HA 0.484 4.653 4.170 -0.001 0.000 0.289 330 I C 0.350 176.497 176.117 0.051 0.000 1.001 330 I CA -0.009 61.323 61.300 0.053 0.000 1.193 330 I CB 1.576 39.606 38.000 0.050 0.000 1.345 330 I HN 0.673 nan 8.210 nan 0.000 0.461 331 A N 7.954 130.803 122.820 0.048 0.000 2.709 331 A HA 0.748 5.068 4.320 -0.001 0.000 0.332 331 A C -2.554 175.050 177.584 0.034 0.000 1.241 331 A CA -1.359 50.704 52.037 0.043 0.000 0.782 331 A CB -0.267 18.765 19.000 0.053 0.000 1.109 331 A HN 0.402 nan 8.150 nan 0.000 0.472 332 P HA 0.203 nan 4.420 nan 0.000 0.269 332 P C -1.946 175.364 177.300 0.017 0.000 1.209 332 P CA -1.022 62.096 63.100 0.029 0.000 0.776 332 P CB 0.565 32.287 31.700 0.037 0.000 0.876 333 P HA -0.167 nan 4.420 nan 0.000 0.218 333 P C 0.367 177.659 177.300 -0.013 0.000 1.148 333 P CA 1.450 64.552 63.100 0.004 0.000 0.822 333 P CB -0.055 31.652 31.700 0.013 0.000 0.784 334 E N -0.671 119.533 120.200 0.007 0.000 2.445 334 E HA -0.007 4.343 4.350 -0.001 0.000 0.189 334 E C 1.537 178.118 176.600 -0.030 0.000 1.069 334 E CA -0.056 56.347 56.400 0.005 0.000 0.871 334 E CB -0.785 28.964 29.700 0.082 0.000 0.991 334 E HN 0.395 nan 8.360 nan 0.000 0.481 335 R N 1.929 122.405 120.500 -0.039 0.000 2.241 335 R HA -0.133 4.207 4.340 -0.001 0.000 0.224 335 R C 1.574 177.829 176.300 -0.074 0.000 1.101 335 R CA 1.250 57.335 56.100 -0.025 0.000 0.995 335 R CB -0.578 29.717 30.300 -0.009 0.000 0.870 335 R HN 0.234 nan 8.270 nan 0.000 0.463 336 K N -0.106 120.167 120.400 -0.211 0.000 2.362 336 K HA -0.132 4.188 4.320 -0.001 0.000 0.200 336 K C 0.119 176.562 176.600 -0.262 0.000 1.046 336 K CA 1.052 57.145 56.287 -0.322 0.000 0.952 336 K CB 0.013 32.200 32.500 -0.522 0.000 0.753 336 K HN 0.294 nan 8.250 nan 0.000 0.466 337 Y N 0.806 121.127 120.300 0.036 0.000 2.682 337 Y HA 0.338 4.887 4.550 -0.001 0.000 0.251 337 Y C 1.581 177.568 175.900 0.146 0.000 1.172 337 Y CA -1.159 56.990 58.100 0.082 0.000 1.186 337 Y CB 0.654 39.145 38.460 0.050 0.000 1.216 337 Y HN 0.002 nan 8.280 nan 0.000 0.540 338 S N -0.321 115.500 115.700 0.202 0.000 2.382 338 S HA -0.138 4.332 4.470 -0.001 0.000 0.228 338 S C 2.185 176.863 174.600 0.131 0.000 1.027 338 S CA 1.512 59.800 58.200 0.147 0.000 0.991 338 S CB -0.234 63.012 63.200 0.077 0.000 0.823 338 S HN 0.278 nan 8.310 nan 0.000 0.469 339 V N -0.064 119.925 119.914 0.126 0.000 2.261 339 V HA -0.190 3.929 4.120 -0.001 0.000 0.246 339 V C 1.822 177.966 176.094 0.083 0.000 1.047 339 V CA 1.824 64.167 62.300 0.071 0.000 1.015 339 V CB -0.684 31.182 31.823 0.070 0.000 0.642 339 V HN 0.695 nan 8.190 nan 0.000 0.446 340 W N 0.506 121.823 121.300 0.028 0.000 2.335 340 W HA -0.200 4.459 4.660 -0.001 0.000 0.311 340 W C 2.260 178.782 176.519 0.004 0.000 1.213 340 W CA 1.947 59.294 57.345 0.003 0.000 1.274 340 W CB -0.177 29.272 29.460 -0.017 0.000 1.148 340 W HN 0.183 nan 8.180 nan 0.000 0.498 341 I N 0.281 121.043 120.570 0.320 0.000 2.286 341 I HA -0.218 3.952 4.170 -0.001 0.000 0.248 341 I C 2.593 178.682 176.117 -0.047 0.000 1.115 341 I CA 1.508 62.922 61.300 0.190 0.000 1.392 341 I CB -1.254 36.902 38.000 0.260 0.000 1.065 341 I HN 0.178 nan 8.210 nan 0.000 0.418 342 G N 0.433 109.209 108.800 -0.039 0.000 2.422 342 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.218 342 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.218 342 G C 1.707 176.503 174.900 -0.172 0.000 1.140 342 G CA 0.746 45.814 45.100 -0.054 0.000 0.775 342 G HN 0.491 nan 8.290 nan 0.000 0.545 343 G N 0.423 109.046 108.800 -0.295 0.000 2.402 343 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.216 343 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.216 343 G C 2.063 176.655 174.900 -0.513 0.000 1.162 343 G CA 1.500 46.349 45.100 -0.418 0.000 0.777 343 G HN 0.479 nan 8.290 nan 0.000 0.539 344 S N 0.151 115.447 115.700 -0.673 0.000 2.368 344 S HA -0.070 4.399 4.470 -0.001 0.000 0.225 344 S C 2.407 176.842 174.600 -0.276 0.000 1.030 344 S CA 1.145 59.009 58.200 -0.561 0.000 0.999 344 S CB -0.276 62.554 63.200 -0.616 0.000 0.844 344 S HN 0.373 nan 8.310 nan 0.000 0.459 345 I N 0.817 121.254 120.570 -0.222 0.000 2.142 345 I HA -0.141 4.028 4.170 -0.001 0.000 0.240 345 I C 2.385 178.359 176.117 -0.238 0.000 1.078 345 I CA 1.006 62.210 61.300 -0.160 0.000 1.343 345 I CB -0.440 37.498 38.000 -0.103 0.000 1.046 345 I HN 0.326 nan 8.210 nan 0.000 0.405 346 L N 1.443 122.459 121.223 -0.345 0.000 2.012 346 L HA -0.145 4.194 4.340 -0.001 0.000 0.210 346 L C 2.453 178.836 176.870 -0.812 0.000 1.073 346 L CA 2.206 56.702 54.840 -0.574 0.000 0.748 346 L CB -0.889 40.765 42.059 -0.675 0.000 0.891 346 L HN 0.208 nan 8.230 nan 0.000 0.431 347 A N -2.160 120.243 122.820 -0.695 0.000 2.216 347 A HA -0.078 4.241 4.320 -0.001 0.000 0.214 347 A C 2.234 179.819 177.584 0.002 0.000 1.160 347 A CA 1.567 53.377 52.037 -0.379 0.000 0.725 347 A CB -0.520 18.436 19.000 -0.074 0.000 0.784 347 A HN 0.532 nan 8.150 nan 0.000 0.472 348 S N -0.820 114.835 115.700 -0.075 0.000 2.502 348 S HA 0.293 4.762 4.470 -0.001 0.000 0.215 348 S C 0.526 175.136 174.600 0.017 0.000 1.009 348 S CA -0.387 57.822 58.200 0.015 0.000 0.908 348 S CB -0.094 63.100 63.200 -0.010 0.000 0.801 348 S HN 0.475 nan 8.310 nan 0.000 0.505 349 L N 2.354 123.556 121.223 -0.035 0.000 2.426 349 L HA 0.170 4.509 4.340 -0.001 0.000 0.271 349 L C 1.734 178.635 176.870 0.051 0.000 1.169 349 L CA -0.373 54.458 54.840 -0.015 0.000 0.836 349 L CB 0.668 42.684 42.059 -0.072 0.000 1.112 349 L HN 0.256 nan 8.230 nan 0.000 0.465 350 S N -0.498 115.221 115.700 0.032 0.000 2.383 350 S HA -0.167 4.302 4.470 -0.001 0.000 0.227 350 S C 1.746 176.364 174.600 0.029 0.000 1.026 350 S CA 1.100 59.325 58.200 0.042 0.000 0.981 350 S CB -0.606 62.608 63.200 0.024 0.000 0.818 350 S HN 0.870 nan 8.310 nan 0.000 0.472 351 T N -1.685 112.874 114.554 0.009 0.000 3.007 351 T HA 0.023 4.372 4.350 -0.001 0.000 0.270 351 T C 1.293 175.985 174.700 -0.014 0.000 1.107 351 T CA 0.676 62.769 62.100 -0.011 0.000 1.118 351 T CB -0.730 68.120 68.868 -0.029 0.000 0.889 351 T HN 0.373 nan 8.240 nan 0.000 0.506 352 F N 1.987 121.830 119.950 -0.179 0.000 2.416 352 F HA 0.167 4.693 4.527 -0.001 0.000 0.296 352 F C 2.302 177.918 175.800 -0.307 0.000 1.099 352 F CA 0.359 58.174 58.000 -0.310 0.000 1.427 352 F CB -0.221 38.534 39.000 -0.409 0.000 1.079 352 F HN 0.007 nan 8.300 nan 0.000 0.536 353 Q N 0.749 120.472 119.800 -0.130 0.000 2.226 353 Q HA -0.198 4.141 4.340 -0.001 0.000 0.204 353 Q C 2.049 178.008 176.000 -0.067 0.000 0.975 353 Q CA 1.416 57.210 55.803 -0.015 0.000 0.866 353 Q CB -0.804 28.029 28.738 0.159 0.000 0.915 353 Q HN 0.641 nan 8.270 nan 0.000 0.440 354 Q N -0.752 118.957 119.800 -0.150 0.000 2.435 354 Q HA 0.017 4.356 4.340 -0.001 0.000 0.207 354 Q C 1.586 177.467 176.000 -0.197 0.000 0.956 354 Q CA 0.607 56.345 55.803 -0.109 0.000 0.917 354 Q CB -0.201 28.491 28.738 -0.076 0.000 0.997 354 Q HN 0.403 nan 8.270 nan 0.000 0.497 355 M N -0.543 118.755 119.600 -0.503 0.000 2.514 355 M HA 0.097 4.577 4.480 -0.001 0.000 0.258 355 M C -0.177 175.835 176.300 -0.480 0.000 1.119 355 M CA 0.199 55.145 55.300 -0.590 0.000 1.111 355 M CB 0.093 32.150 32.600 -0.905 0.000 1.390 355 M HN 0.088 nan 8.290 nan 0.000 0.475 356 W N 1.485 122.504 121.300 -0.469 0.000 2.231 356 W HA 0.088 4.747 4.660 -0.001 0.000 0.341 356 W C -0.299 176.237 176.519 0.029 0.000 1.298 356 W CA -0.490 56.769 57.345 -0.144 0.000 1.266 356 W CB 0.036 29.438 29.460 -0.097 0.000 1.172 356 W HN -0.010 nan 8.180 nan 0.000 0.568 357 I N 3.596 124.428 120.570 0.436 0.000 2.325 357 I HA 0.147 4.316 4.170 -0.001 0.000 0.291 357 I C 0.871 177.239 176.117 0.419 0.000 1.019 357 I CA -0.450 61.065 61.300 0.359 0.000 1.302 357 I CB 0.525 38.761 38.000 0.393 0.000 1.401 357 I HN 0.338 nan 8.210 nan 0.000 0.485 358 T N 1.625 116.325 114.554 0.243 0.000 2.874 358 T HA 0.323 4.672 4.350 -0.001 0.000 0.281 358 T C 0.990 175.685 174.700 -0.009 0.000 0.994 358 T CA -0.770 61.434 62.100 0.174 0.000 1.015 358 T CB 1.525 70.438 68.868 0.075 0.000 1.028 358 T HN 0.535 nan 8.240 nan 0.000 0.523 359 K N 0.029 120.416 120.400 -0.021 0.000 2.032 359 K HA -0.208 4.111 4.320 -0.001 0.000 0.209 359 K C 2.478 178.953 176.600 -0.208 0.000 1.048 359 K CA 1.718 57.831 56.287 -0.291 0.000 0.927 359 K CB -0.236 32.248 32.500 -0.027 0.000 0.712 359 K HN 0.745 nan 8.250 nan 0.000 0.441 360 Q N 1.029 120.776 119.800 -0.088 0.000 2.077 360 Q HA -0.254 4.086 4.340 -0.001 0.000 0.206 360 Q C 1.754 177.707 176.000 -0.077 0.000 0.989 360 Q CA 1.895 57.660 55.803 -0.064 0.000 0.853 360 Q CB 0.043 28.761 28.738 -0.033 0.000 0.907 360 Q HN 0.369 nan 8.270 nan 0.000 0.418 361 E N -0.650 119.512 120.200 -0.065 0.000 2.051 361 E HA -0.235 4.114 4.350 -0.001 0.000 0.192 361 E C 1.833 178.385 176.600 -0.081 0.000 0.991 361 E CA 1.375 57.747 56.400 -0.047 0.000 0.799 361 E CB -0.369 29.335 29.700 0.007 0.000 0.748 361 E HN 0.463 nan 8.360 nan 0.000 0.449 362 Y N 2.407 122.516 120.300 -0.317 0.000 2.165 362 Y HA -0.256 4.294 4.550 -0.001 0.000 0.286 362 Y C 1.703 177.451 175.900 -0.252 0.000 1.155 362 Y CA 1.891 59.767 58.100 -0.374 0.000 1.164 362 Y CB -0.077 37.835 38.460 -0.914 0.000 0.978 362 Y HN -0.043 nan 8.280 nan 0.000 0.513 363 D N 0.217 120.488 120.400 -0.215 0.000 2.144 363 D HA -0.171 4.468 4.640 -0.001 0.000 0.199 363 D C 1.668 177.852 176.300 -0.194 0.000 0.984 363 D CA 1.823 55.699 54.000 -0.207 0.000 0.834 363 D CB -0.238 40.508 40.800 -0.091 0.000 0.955 363 D HN 0.628 nan 8.370 nan 0.000 0.465 364 E N 0.311 120.422 120.200 -0.149 0.000 2.478 364 E HA 0.210 4.559 4.350 -0.001 0.000 0.194 364 E C 0.857 177.387 176.600 -0.117 0.000 1.045 364 E CA -0.180 56.154 56.400 -0.111 0.000 0.868 364 E CB 0.432 30.089 29.700 -0.073 0.000 0.885 364 E HN 0.136 nan 8.360 nan 0.000 0.505 365 A N 0.000 122.725 122.820 -0.158 0.000 2.254 365 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 365 A CA 0.000 51.953 52.037 -0.140 0.000 0.836 365 A CB 0.000 18.910 19.000 -0.150 0.000 0.831 365 A HN 0.000 nan 8.150 nan 0.000 0.486