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 2gwj_1_A DATA FIRST_RESID 5 DATA SEQUENCE TTALVCDNGS GLVKAGFAGD DAPRAVFPSI VGRPRXXXXX XXXXXXDSYV 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 AGPSIVHRKC F 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 0.000 174.705 174.700 0.008 0.000 1.109 5 T CA 0.000 62.048 62.100 -0.087 0.000 1.349 5 T CB 0.000 68.711 68.868 -0.262 0.000 0.612 6 T N 1.795 116.426 114.554 0.129 0.000 2.897 6 T HA 0.635 4.984 4.350 -0.001 0.000 0.294 6 T C 0.409 175.270 174.700 0.270 0.000 1.004 6 T CA -0.200 62.019 62.100 0.197 0.000 1.106 6 T CB 0.792 69.781 68.868 0.202 0.000 0.949 6 T HN 0.872 nan 8.240 nan 0.000 0.520 7 A N 3.200 126.130 122.820 0.185 0.000 2.322 7 A HA 0.674 4.994 4.320 -0.001 0.000 0.269 7 A C -0.145 177.545 177.584 0.177 0.000 1.094 7 A CA -0.607 51.514 52.037 0.140 0.000 0.807 7 A CB 0.152 19.295 19.000 0.239 0.000 1.047 7 A HN 0.818 nan 8.150 nan 0.000 0.487 8 L N 1.160 122.444 121.223 0.101 0.000 2.334 8 L HA 0.603 4.942 4.340 -0.001 0.000 0.275 8 L C -0.778 176.120 176.870 0.046 0.000 1.036 8 L CA -0.870 53.985 54.840 0.026 0.000 0.807 8 L CB 1.619 43.668 42.059 -0.017 0.000 1.231 8 L HN 0.374 nan 8.230 nan 0.000 0.438 9 V N 1.319 121.236 119.914 0.006 0.000 2.483 9 V HA 0.308 4.427 4.120 -0.001 0.000 0.297 9 V C -0.746 175.408 176.094 0.098 0.000 1.027 9 V CA -0.530 61.727 62.300 -0.073 0.000 0.855 9 V CB 1.888 33.396 31.823 -0.525 0.000 0.995 9 V HN 0.883 nan 8.190 nan 0.000 0.424 10 C N 4.250 123.589 119.300 0.065 0.000 2.346 10 C HA 0.643 5.103 4.460 -0.001 0.000 0.326 10 C C -0.637 174.433 174.990 0.133 0.000 1.224 10 C CA -0.454 58.635 59.018 0.118 0.000 1.408 10 C CB 0.519 28.292 27.740 0.055 0.000 2.089 10 C HN 0.978 nan 8.230 nan 0.000 0.456 11 D N 4.635 125.148 120.400 0.187 0.000 2.472 11 D HA 0.272 4.911 4.640 -0.001 0.000 0.234 11 D C -0.383 175.964 176.300 0.079 0.000 1.088 11 D CA 0.037 54.124 54.000 0.146 0.000 0.882 11 D CB 0.371 41.300 40.800 0.214 0.000 1.037 11 D HN 0.574 nan 8.370 nan 0.000 0.520 12 N N 2.751 121.490 118.700 0.066 0.000 2.414 12 N HA 0.414 5.153 4.740 -0.001 0.000 0.256 12 N C 0.196 175.687 175.510 -0.032 0.000 1.029 12 N CA -0.217 52.827 53.050 -0.010 0.000 0.948 12 N CB 1.812 40.301 38.487 0.004 0.000 1.102 12 N HN 0.468 nan 8.380 nan 0.000 0.496 13 G N 0.226 108.987 108.800 -0.066 0.000 2.601 13 G HA2 0.249 4.208 3.960 -0.001 0.000 0.317 13 G HA3 0.249 4.208 3.960 -0.001 0.000 0.317 13 G C 0.648 175.491 174.900 -0.095 0.000 1.246 13 G CA -0.422 44.641 45.100 -0.063 0.000 1.012 13 G HN 0.394 nan 8.290 nan 0.000 0.494 14 S N -0.512 115.125 115.700 -0.106 0.000 2.383 14 S HA -0.059 4.411 4.470 -0.001 0.000 0.227 14 S C 2.244 176.736 174.600 -0.180 0.000 1.026 14 S CA 1.458 59.557 58.200 -0.168 0.000 0.981 14 S CB -0.129 62.943 63.200 -0.214 0.000 0.818 14 S HN 0.787 nan 8.310 nan 0.000 0.472 15 G N 0.140 108.866 108.800 -0.122 0.000 2.651 15 G HA2 0.394 4.353 3.960 -0.001 0.000 0.207 15 G HA3 0.394 4.353 3.960 -0.001 0.000 0.207 15 G C 0.232 175.128 174.900 -0.007 0.000 1.131 15 G CA -0.116 44.965 45.100 -0.032 0.000 0.816 15 G HN 0.330 nan 8.290 nan 0.000 0.534 16 L N 1.325 122.505 121.223 -0.072 0.000 2.385 16 L HA 0.466 4.805 4.340 -0.001 0.000 0.273 16 L C -0.779 175.954 176.870 -0.229 0.000 0.990 16 L CA -1.025 53.732 54.840 -0.138 0.000 0.821 16 L CB 2.918 44.934 42.059 -0.072 0.000 1.279 16 L HN -0.230 nan 8.230 nan 0.000 0.412 17 V N 2.763 122.391 119.914 -0.476 0.000 2.488 17 V HA 0.201 4.320 4.120 -0.001 0.000 0.277 17 V C -0.071 175.777 176.094 -0.410 0.000 1.046 17 V CA -0.346 61.628 62.300 -0.544 0.000 0.986 17 V CB 1.066 32.229 31.823 -1.100 0.000 0.989 17 V HN 0.574 nan 8.190 nan 0.000 0.475 18 K N 3.998 124.288 120.400 -0.185 0.000 2.394 18 K HA 0.804 5.123 4.320 -0.001 0.000 0.260 18 K C -0.419 176.141 176.600 -0.066 0.000 0.967 18 K CA 0.050 56.233 56.287 -0.174 0.000 0.855 18 K CB 1.911 34.374 32.500 -0.061 0.000 1.101 18 K HN 0.872 nan 8.250 nan 0.000 0.433 19 A N 1.598 124.314 122.820 -0.173 0.000 2.498 19 A HA 0.945 5.264 4.320 -0.001 0.000 0.298 19 A C -0.363 177.139 177.584 -0.137 0.000 1.075 19 A CA -0.143 51.895 52.037 0.003 0.000 0.714 19 A CB 1.750 20.738 19.000 -0.019 0.000 1.299 19 A HN 0.706 nan 8.150 nan 0.000 0.407 20 G N -0.525 108.310 108.800 0.058 0.000 2.393 20 G HA2 0.523 4.482 3.960 -0.001 0.000 0.264 20 G HA3 0.523 4.482 3.960 -0.001 0.000 0.264 20 G C -1.882 172.915 174.900 -0.172 0.000 1.221 20 G CA -0.541 44.469 45.100 -0.150 0.000 0.912 20 G HN 0.651 nan 8.290 nan 0.000 0.483 21 F N 1.694 121.862 119.950 0.364 0.000 2.467 21 F HA 0.710 5.236 4.527 -0.002 0.000 0.336 21 F C 0.916 176.844 175.800 0.214 0.000 1.123 21 F CA -0.336 57.784 58.000 0.200 0.000 0.964 21 F CB 1.969 41.031 39.000 0.103 0.000 1.136 21 F HN 0.670 nan 8.300 nan 0.000 0.447 22 A N 2.095 125.049 122.820 0.223 0.000 2.540 22 A HA 0.421 4.740 4.320 -0.001 0.000 0.239 22 A C 1.299 178.958 177.584 0.125 0.000 1.061 22 A CA 0.952 53.026 52.037 0.061 0.000 0.758 22 A CB -0.652 18.372 19.000 0.040 0.000 0.991 22 A HN 1.640 nan 8.150 nan 0.000 0.502 23 G N 1.956 110.800 108.800 0.073 0.000 2.254 23 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.225 23 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.225 23 G C 0.022 175.009 174.900 0.145 0.000 1.003 23 G CA 0.319 45.474 45.100 0.093 0.000 0.622 23 G HN 0.815 nan 8.290 nan 0.000 0.507 24 D N 1.073 121.627 120.400 0.256 0.000 2.344 24 D HA 0.428 5.067 4.640 -0.001 0.000 0.244 24 D C 1.298 177.790 176.300 0.320 0.000 1.134 24 D CA 0.308 54.474 54.000 0.276 0.000 0.930 24 D CB 0.852 41.858 40.800 0.344 0.000 1.175 24 D HN 0.342 nan 8.370 nan 0.000 0.437 25 D N -0.670 119.853 120.400 0.205 0.000 2.349 25 D HA 0.199 4.838 4.640 -0.001 0.000 0.215 25 D C -0.154 176.263 176.300 0.195 0.000 1.016 25 D CA -0.184 53.931 54.000 0.192 0.000 0.870 25 D CB 0.193 41.055 40.800 0.104 0.000 0.917 25 D HN 0.296 nan 8.370 nan 0.000 0.524 26 A N 0.093 122.943 122.820 0.051 0.000 2.605 26 A HA 0.574 4.893 4.320 -0.001 0.000 0.294 26 A C -2.984 173.942 177.584 -1.096 0.000 1.062 26 A CA -1.408 50.406 52.037 -0.371 0.000 0.682 26 A CB 1.134 19.971 19.000 -0.271 0.000 1.278 26 A HN -0.064 nan 8.150 nan 0.000 0.410 27 P HA 0.234 nan 4.420 nan 0.000 0.271 27 P C 0.201 177.010 177.300 -0.818 0.000 1.216 27 P CA 0.036 62.087 63.100 -1.749 0.000 0.771 27 P CB 0.865 31.560 31.700 -1.676 0.000 0.864 28 R N 1.966 122.162 120.500 -0.507 0.000 2.148 28 R HA 0.115 4.455 4.340 -0.001 0.000 0.223 28 R C 0.645 176.839 176.300 -0.176 0.000 1.088 28 R CA 0.915 56.877 56.100 -0.230 0.000 0.985 28 R CB 0.115 30.387 30.300 -0.047 0.000 0.880 28 R HN 0.571 nan 8.270 nan 0.000 0.451 29 A N 0.530 123.235 122.820 -0.192 0.000 2.335 29 A HA 0.562 4.881 4.320 -0.001 0.000 0.304 29 A C -1.132 176.432 177.584 -0.033 0.000 1.118 29 A CA -0.518 51.507 52.037 -0.019 0.000 0.757 29 A CB 1.704 20.761 19.000 0.096 0.000 1.188 29 A HN -0.024 nan 8.150 nan 0.000 0.460 30 V N 3.601 123.544 119.914 0.049 0.000 2.524 30 V HA 0.721 4.840 4.120 -0.001 0.000 0.297 30 V C -0.981 175.190 176.094 0.128 0.000 1.035 30 V CA -0.359 61.925 62.300 -0.028 0.000 0.867 30 V CB 0.735 32.527 31.823 -0.050 0.000 1.004 30 V HN 1.000 nan 8.190 nan 0.000 0.426 31 F N 3.676 123.622 119.950 -0.006 0.000 2.668 31 F HA 0.882 5.408 4.527 -0.001 0.000 0.309 31 F C -3.253 172.554 175.800 0.013 0.000 1.117 31 F CA -3.051 54.955 58.000 0.010 0.000 0.951 31 F CB 1.430 40.445 39.000 0.025 0.000 1.323 31 F HN 0.232 nan 8.300 nan 0.000 0.451 32 P HA 0.072 nan 4.420 nan 0.000 0.268 32 P C -0.299 177.027 177.300 0.044 0.000 1.204 32 P CA 0.016 63.158 63.100 0.069 0.000 0.768 32 P CB 1.105 32.861 31.700 0.094 0.000 0.842 33 S N 3.819 119.513 115.700 -0.009 0.000 4.139 33 S HA 0.320 4.789 4.470 -0.001 0.000 0.215 33 S C -0.247 174.391 174.600 0.063 0.000 1.390 33 S CA -0.343 57.848 58.200 -0.015 0.000 0.885 33 S CB -1.668 61.491 63.200 -0.069 0.000 1.560 33 S HN 0.221 nan 8.310 nan 0.000 0.449 34 I N 2.821 123.396 120.570 0.009 0.000 2.607 34 I HA 0.422 4.591 4.170 -0.001 0.000 0.290 34 I C -0.990 175.094 176.117 -0.056 0.000 1.129 34 I CA -0.917 60.330 61.300 -0.089 0.000 1.042 34 I CB 2.464 40.367 38.000 -0.162 0.000 1.242 34 I HN 0.026 nan 8.210 nan 0.000 0.421 35 V N 4.026 123.899 119.914 -0.069 0.000 2.487 35 V HA 0.727 4.846 4.120 -0.001 0.000 0.298 35 V C 0.296 176.373 176.094 -0.028 0.000 1.028 35 V CA -0.505 61.772 62.300 -0.039 0.000 0.860 35 V CB 1.750 33.553 31.823 -0.035 0.000 0.991 35 V HN 0.887 nan 8.190 nan 0.000 0.427 36 G N 4.049 112.863 108.800 0.023 0.000 2.415 36 G HA2 0.754 4.713 3.960 -0.001 0.000 0.327 36 G HA3 0.754 4.713 3.960 -0.001 0.000 0.327 36 G C -0.763 174.205 174.900 0.113 0.000 1.182 36 G CA -0.695 44.434 45.100 0.049 0.000 0.924 36 G HN 0.616 nan 8.290 nan 0.000 0.470 37 R N 1.890 122.435 120.500 0.075 0.000 2.807 37 R HA 0.422 4.761 4.340 -0.001 0.000 0.276 37 R C -2.703 173.643 176.300 0.076 0.000 0.979 37 R CA -1.843 54.309 56.100 0.088 0.000 0.928 37 R CB 2.410 32.735 30.300 0.041 0.000 1.191 37 R HN 0.299 nan 8.270 nan 0.000 0.471 38 P HA -0.073 nan 4.420 nan 0.000 0.263 38 P C -0.310 177.008 177.300 0.029 0.000 1.175 38 P CA 0.431 63.566 63.100 0.058 0.000 0.761 38 P CB 0.494 32.231 31.700 0.063 0.000 0.794 52 S N -0.643 114.814 115.700 -0.404 0.000 2.599 52 S HA 0.815 5.284 4.470 -0.001 0.000 0.294 52 S C -1.285 172.931 174.600 -0.641 0.000 1.094 52 S CA -0.554 57.464 58.200 -0.304 0.000 0.931 52 S CB 1.961 65.090 63.200 -0.118 0.000 1.093 52 S HN 0.097 nan 8.310 nan 0.000 0.488 53 Y N -0.399 119.877 120.300 -0.040 0.000 2.545 53 Y HA 0.683 5.233 4.550 -0.001 0.000 0.348 53 Y C -0.457 175.375 175.900 -0.113 0.000 1.002 53 Y CA -1.030 57.031 58.100 -0.065 0.000 1.039 53 Y CB 2.193 40.621 38.460 -0.053 0.000 1.271 53 Y HN 0.626 nan 8.280 nan 0.000 0.467 54 V N 1.766 121.635 119.914 -0.075 0.000 2.628 54 V HA 0.744 4.863 4.120 -0.001 0.000 0.306 54 V C 0.583 176.592 176.094 -0.141 0.000 1.045 54 V CA -0.108 62.066 62.300 -0.210 0.000 0.905 54 V CB 1.025 32.460 31.823 -0.647 0.000 0.997 54 V HN 1.101 nan 8.190 nan 0.000 0.436 55 G N 3.845 112.635 108.800 -0.016 0.000 2.622 55 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.307 55 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.307 55 G C 0.611 175.532 174.900 0.036 0.000 1.226 55 G CA 0.771 45.921 45.100 0.082 0.000 0.997 55 G HN 0.667 nan 8.290 nan 0.000 0.551 56 D N 1.014 121.444 120.400 0.050 0.000 2.178 56 D HA -0.014 4.626 4.640 -0.001 0.000 0.201 56 D C 2.370 178.673 176.300 0.006 0.000 0.980 56 D CA 1.561 55.579 54.000 0.030 0.000 0.842 56 D CB -0.265 40.560 40.800 0.041 0.000 0.948 56 D HN 0.729 nan 8.370 nan 0.000 0.472 57 E N 0.486 120.690 120.200 0.005 0.000 2.150 57 E HA -0.060 4.289 4.350 -0.001 0.000 0.193 57 E C 2.073 178.664 176.600 -0.015 0.000 0.985 57 E CA 0.762 57.169 56.400 0.012 0.000 0.814 57 E CB 0.051 29.797 29.700 0.077 0.000 0.752 57 E HN 0.187 nan 8.360 nan 0.000 0.466 58 A N 1.291 124.118 122.820 0.011 0.000 1.897 58 A HA -0.220 4.100 4.320 -0.001 0.000 0.215 58 A C 2.051 179.600 177.584 -0.057 0.000 1.181 58 A CA 1.155 53.186 52.037 -0.010 0.000 0.620 58 A CB -0.372 18.635 19.000 0.012 0.000 0.821 58 A HN 0.142 nan 8.150 nan 0.000 0.443 59 Q N 0.324 120.098 119.800 -0.044 0.000 2.135 59 Q HA -0.168 4.171 4.340 -0.001 0.000 0.204 59 Q C 2.361 178.332 176.000 -0.049 0.000 0.981 59 Q CA 1.951 57.726 55.803 -0.046 0.000 0.856 59 Q CB -0.367 28.356 28.738 -0.025 0.000 0.902 59 Q HN 0.841 nan 8.270 nan 0.000 0.425 60 S N 0.603 116.273 115.700 -0.050 0.000 2.442 60 S HA -0.107 4.362 4.470 -0.001 0.000 0.236 60 S C 1.338 175.887 174.600 -0.085 0.000 1.007 60 S CA 0.915 59.082 58.200 -0.055 0.000 0.965 60 S CB 0.017 63.188 63.200 -0.048 0.000 0.773 60 S HN 0.226 nan 8.310 nan 0.000 0.504 61 K N 0.964 121.291 120.400 -0.122 0.000 2.514 61 K HA 0.242 4.561 4.320 -0.001 0.000 0.207 61 K C 1.635 178.160 176.600 -0.124 0.000 1.035 61 K CA -0.251 55.938 56.287 -0.163 0.000 1.113 61 K CB 0.346 32.659 32.500 -0.311 0.000 0.846 61 K HN 0.505 nan 8.250 nan 0.000 0.491 62 R N -0.079 120.370 120.500 -0.086 0.000 2.193 62 R HA -0.059 4.281 4.340 -0.001 0.000 0.229 62 R C 1.649 177.916 176.300 -0.055 0.000 1.110 62 R CA 1.531 57.591 56.100 -0.067 0.000 0.988 62 R CB -0.473 29.794 30.300 -0.056 0.000 0.871 62 R HN 0.133 nan 8.270 nan 0.000 0.458 63 G N 2.350 111.117 108.800 -0.054 0.000 2.443 63 G HA2 -0.152 3.807 3.960 -0.001 0.000 0.219 63 G HA3 -0.152 3.807 3.960 -0.001 0.000 0.219 63 G C 1.503 176.377 174.900 -0.042 0.000 1.131 63 G CA 0.849 45.923 45.100 -0.042 0.000 0.775 63 G HN 0.568 nan 8.290 nan 0.000 0.547 64 I N -2.707 117.828 120.570 -0.058 0.000 4.082 64 I HA 0.503 4.673 4.170 -0.001 0.000 0.337 64 I C -0.245 175.847 176.117 -0.043 0.000 1.352 64 I CA -0.318 60.951 61.300 -0.051 0.000 1.097 64 I CB 0.263 38.225 38.000 -0.063 0.000 1.048 64 I HN -0.151 nan 8.210 nan 0.000 0.393 65 L N 0.711 121.906 121.223 -0.047 0.000 2.333 65 L HA 0.564 4.903 4.340 -0.001 0.000 0.263 65 L C -0.397 176.460 176.870 -0.022 0.000 1.014 65 L CA -0.717 54.109 54.840 -0.024 0.000 0.820 65 L CB 2.177 44.218 42.059 -0.029 0.000 1.352 65 L HN -0.097 nan 8.230 nan 0.000 0.421 66 T N 2.733 117.282 114.554 -0.009 0.000 2.744 66 T HA 0.485 4.834 4.350 -0.001 0.000 0.291 66 T C -0.317 174.364 174.700 -0.031 0.000 0.957 66 T CA -0.399 61.690 62.100 -0.018 0.000 1.002 66 T CB 0.713 69.577 68.868 -0.007 0.000 0.919 66 T HN 0.068 nan 8.240 nan 0.000 0.468 67 L N 4.290 125.477 121.223 -0.061 0.000 2.312 67 L HA 0.538 4.877 4.340 -0.001 0.000 0.281 67 L C 0.366 177.160 176.870 -0.127 0.000 1.070 67 L CA 0.058 54.834 54.840 -0.105 0.000 0.805 67 L CB 0.825 42.791 42.059 -0.154 0.000 1.174 67 L HN 0.527 nan 8.230 nan 0.000 0.434 68 K N 2.607 122.927 120.400 -0.134 0.000 2.477 68 K HA 0.475 4.794 4.320 -0.001 0.000 0.255 68 K C -1.586 174.941 176.600 -0.121 0.000 0.952 68 K CA -0.658 55.564 56.287 -0.107 0.000 0.826 68 K CB 2.077 34.556 32.500 -0.035 0.000 1.331 68 K HN 0.253 nan 8.250 nan 0.000 0.437 69 Y N 1.960 122.228 120.300 -0.055 0.000 2.385 69 Y HA 0.165 4.714 4.550 -0.002 0.000 0.341 69 Y C -1.390 174.443 175.900 -0.111 0.000 0.965 69 Y CA -1.869 56.185 58.100 -0.077 0.000 1.180 69 Y CB 1.137 39.556 38.460 -0.068 0.000 1.139 69 Y HN 0.486 nan 8.280 nan 0.000 0.502 70 P HA -0.052 nan 4.420 nan 0.000 0.226 70 P C -0.025 177.159 177.300 -0.194 0.000 1.153 70 P CA 1.251 64.271 63.100 -0.133 0.000 0.777 70 P CB 0.897 32.469 31.700 -0.214 0.000 0.794 71 I N 0.146 120.632 120.570 -0.140 0.000 2.378 71 I HA 0.246 4.415 4.170 -0.001 0.000 0.291 71 I C 0.525 176.560 176.117 -0.136 0.000 0.992 71 I CA -0.648 60.554 61.300 -0.164 0.000 1.154 71 I CB 1.991 39.892 38.000 -0.165 0.000 1.315 71 I HN -0.175 nan 8.210 nan 0.000 0.448 75 I N 2.440 122.991 120.570 -0.032 0.000 2.392 75 I HA 0.453 4.622 4.170 -0.001 0.000 0.295 75 I C 0.264 176.307 176.117 -0.122 0.000 0.985 75 I CA -1.253 60.025 61.300 -0.036 0.000 1.221 75 I CB 1.451 39.453 38.000 0.003 0.000 1.366 75 I HN -0.040 nan 8.210 nan 0.000 0.467 76 I N 5.685 126.138 120.570 -0.195 0.000 2.517 76 I HA 0.007 4.176 4.170 -0.001 0.000 0.285 76 I C 1.324 177.142 176.117 -0.498 0.000 1.106 76 I CA 0.345 61.362 61.300 -0.472 0.000 1.402 76 I CB 0.642 38.134 38.000 -0.845 0.000 1.399 76 I HN 0.732 nan 8.210 nan 0.000 0.535 77 T N 0.629 114.927 114.554 -0.426 0.000 2.975 77 T HA 0.119 4.468 4.350 -0.001 0.000 0.261 77 T C 0.544 175.088 174.700 -0.260 0.000 0.984 77 T CA -0.252 61.693 62.100 -0.258 0.000 0.911 77 T CB 0.154 68.961 68.868 -0.102 0.000 1.127 77 T HN 0.457 nan 8.240 nan 0.000 0.514 78 N N -0.132 118.350 118.700 -0.364 0.000 2.573 78 N HA 0.258 4.997 4.740 -0.001 0.000 0.262 78 N C -0.614 174.736 175.510 -0.267 0.000 1.029 78 N CA -0.608 52.322 53.050 -0.201 0.000 0.882 78 N CB 0.966 39.392 38.487 -0.102 0.000 1.204 78 N HN 0.286 nan 8.380 nan 0.000 0.519 79 W N 1.831 123.145 121.300 0.022 0.000 2.409 79 W HA 0.020 4.679 4.660 -0.001 0.000 0.299 79 W C 1.590 178.141 176.519 0.053 0.000 1.203 79 W CA 0.265 57.637 57.345 0.045 0.000 1.298 79 W CB 0.247 29.759 29.460 0.087 0.000 1.127 79 W HN 0.460 nan 8.180 nan 0.000 0.528 80 D N 0.283 120.823 120.400 0.234 0.000 2.123 80 D HA -0.182 4.457 4.640 -0.001 0.000 0.196 80 D C 1.467 177.822 176.300 0.092 0.000 0.992 80 D CA 1.656 55.748 54.000 0.154 0.000 0.833 80 D CB -0.558 40.308 40.800 0.109 0.000 0.954 80 D HN 0.114 nan 8.370 nan 0.000 0.455 81 D N -0.402 120.012 120.400 0.024 0.000 2.183 81 D HA -0.087 4.552 4.640 -0.001 0.000 0.203 81 D C 1.946 178.195 176.300 -0.085 0.000 0.969 81 D CA 0.390 54.376 54.000 -0.025 0.000 0.842 81 D CB -0.198 40.571 40.800 -0.051 0.000 0.957 81 D HN 0.103 nan 8.370 nan 0.000 0.484 82 M N 0.978 120.470 119.600 -0.181 0.000 2.117 82 M HA -0.106 4.373 4.480 -0.001 0.000 0.262 82 M C 1.668 177.831 176.300 -0.229 0.000 1.065 82 M CA 1.437 56.470 55.300 -0.445 0.000 1.114 82 M CB -0.153 32.015 32.600 -0.720 0.000 1.361 82 M HN -0.072 nan 8.290 nan 0.000 0.408 83 E N -0.605 119.707 120.200 0.187 0.000 2.085 83 E HA -0.285 4.065 4.350 -0.001 0.000 0.194 83 E C 1.962 178.861 176.600 0.499 0.000 0.994 83 E CA 1.464 58.194 56.400 0.550 0.000 0.801 83 E CB -0.243 29.727 29.700 0.449 0.000 0.743 83 E HN 0.336 nan 8.360 nan 0.000 0.453 84 K N 1.116 121.667 120.400 0.252 0.000 2.057 84 K HA -0.143 4.176 4.320 -0.001 0.000 0.207 84 K C 1.903 178.645 176.600 0.236 0.000 1.049 84 K CA 1.023 57.442 56.287 0.221 0.000 0.931 84 K CB -0.221 32.330 32.500 0.084 0.000 0.714 84 K HN 0.013 nan 8.250 nan 0.000 0.440 85 I N -0.105 120.523 120.570 0.096 0.000 2.163 85 I HA -0.277 3.892 4.170 -0.001 0.000 0.243 85 I C 2.108 178.326 176.117 0.168 0.000 1.085 85 I CA 1.283 62.630 61.300 0.078 0.000 1.347 85 I CB -1.179 36.734 38.000 -0.146 0.000 1.044 85 I HN 0.322 nan 8.210 nan 0.000 0.408 86 W N 0.661 122.001 121.300 0.066 0.000 2.358 86 W HA -0.202 4.457 4.660 -0.001 0.000 0.303 86 W C 2.823 179.153 176.519 -0.314 0.000 1.208 86 W CA 1.430 58.614 57.345 -0.267 0.000 1.274 86 W CB -1.504 27.795 29.460 -0.269 0.000 1.138 86 W HN 0.364 nan 8.180 nan 0.000 0.515 87 H N -1.355 117.932 119.070 0.363 0.000 2.290 87 H HA -0.240 4.315 4.556 -0.002 0.000 0.298 87 H C 2.290 177.878 175.328 0.432 0.000 1.087 87 H CA 2.721 59.120 56.048 0.584 0.000 1.291 87 H CB -0.522 29.643 29.762 0.672 0.000 1.369 87 H HN 0.118 nan 8.280 nan 0.000 0.492 88 H N -0.793 118.481 119.070 0.339 0.000 2.352 88 H HA -0.114 4.441 4.556 -0.002 0.000 0.299 88 H C 2.035 177.370 175.328 0.011 0.000 1.097 88 H CA 2.294 58.439 56.048 0.161 0.000 1.311 88 H CB -0.282 29.523 29.762 0.072 0.000 1.377 88 H HN 0.361 nan 8.280 nan 0.000 0.504 89 T N 0.019 114.599 114.554 0.042 0.000 2.708 89 T HA -0.157 4.192 4.350 -0.001 0.000 0.266 89 T C 1.763 176.323 174.700 -0.233 0.000 1.037 89 T CA 1.698 63.747 62.100 -0.086 0.000 1.146 89 T CB -0.539 68.285 68.868 -0.072 0.000 0.865 89 T HN 0.282 nan 8.240 nan 0.000 0.435 90 F N -0.219 119.610 119.950 -0.203 0.000 2.060 90 F HA -0.050 4.476 4.527 -0.001 0.000 0.295 90 F C 2.275 177.819 175.800 -0.427 0.000 1.120 90 F CA 1.067 58.824 58.000 -0.404 0.000 1.205 90 F CB -0.458 38.154 39.000 -0.646 0.000 0.986 90 F HN 0.143 nan 8.300 nan 0.000 0.470 91 Y N -0.483 119.780 120.300 -0.062 0.000 2.337 91 Y HA -0.074 4.475 4.550 -0.002 0.000 0.293 91 Y C 1.955 177.777 175.900 -0.129 0.000 1.123 91 Y CA 0.756 58.793 58.100 -0.105 0.000 1.201 91 Y CB -0.236 38.118 38.460 -0.175 0.000 1.011 91 Y HN 0.030 nan 8.280 nan 0.000 0.545 92 N N -1.284 117.336 118.700 -0.133 0.000 2.516 92 N HA -0.029 4.710 4.740 -0.001 0.000 0.197 92 N C 1.408 176.724 175.510 -0.323 0.000 1.064 92 N CA 0.607 53.489 53.050 -0.281 0.000 0.866 92 N CB 0.183 38.323 38.487 -0.578 0.000 1.255 92 N HN 0.269 nan 8.380 nan 0.000 0.447 93 E N 0.845 120.821 120.200 -0.373 0.000 2.079 93 E HA 0.173 4.522 4.350 -0.001 0.000 0.191 93 E C 1.936 178.464 176.600 -0.120 0.000 0.961 93 E CA 0.371 56.620 56.400 -0.251 0.000 0.823 93 E CB 0.083 29.629 29.700 -0.257 0.000 0.789 93 E HN 0.234 nan 8.360 nan 0.000 0.459 94 L N 0.279 121.431 121.223 -0.118 0.000 2.341 94 L HA 0.144 4.483 4.340 -0.001 0.000 0.214 94 L C 0.347 177.244 176.870 0.044 0.000 1.115 94 L CA 0.086 54.890 54.840 -0.060 0.000 0.820 94 L CB -0.142 41.792 42.059 -0.209 0.000 0.944 94 L HN 0.023 nan 8.230 nan 0.000 0.452 95 R N 0.544 121.035 120.500 -0.016 0.000 3.264 95 R HA -0.134 4.205 4.340 -0.001 0.000 0.251 95 R C -0.567 175.744 176.300 0.018 0.000 0.971 95 R CA 0.553 56.660 56.100 0.011 0.000 0.658 95 R CB -2.253 28.065 30.300 0.031 0.000 1.095 95 R HN 0.346 nan 8.270 nan 0.000 0.443 96 V N -3.508 116.370 119.914 -0.060 0.000 2.960 96 V HA 0.917 5.036 4.120 -0.001 0.000 0.315 96 V C 0.263 176.225 176.094 -0.220 0.000 1.087 96 V CA -0.665 61.591 62.300 -0.074 0.000 0.982 96 V CB 2.317 34.036 31.823 -0.174 0.000 1.039 96 V HN 0.257 nan 8.190 nan 0.000 0.437 97 A N 3.305 126.077 122.820 -0.081 0.000 2.260 97 A HA 0.724 5.044 4.320 -0.001 0.000 0.312 97 A C -1.309 176.166 177.584 -0.183 0.000 1.321 97 A CA -1.587 50.360 52.037 -0.149 0.000 0.928 97 A CB 0.459 19.455 19.000 -0.007 0.000 1.158 97 A HN 0.800 nan 8.150 nan 0.000 0.542 98 P HA -0.192 nan 4.420 nan 0.000 0.222 98 P C 1.037 178.152 177.300 -0.309 0.000 1.147 98 P CA 1.154 63.875 63.100 -0.632 0.000 0.790 98 P CB 0.211 31.143 31.700 -1.279 0.000 0.780 99 E N 0.967 121.061 120.200 -0.176 0.000 2.472 99 E HA -0.167 4.182 4.350 -0.001 0.000 0.200 99 E C 1.003 177.519 176.600 -0.141 0.000 1.046 99 E CA 0.952 57.285 56.400 -0.111 0.000 0.871 99 E CB -0.581 29.094 29.700 -0.041 0.000 0.806 99 E HN 0.378 nan 8.360 nan 0.000 0.533 100 E N -0.023 120.065 120.200 -0.187 0.000 2.481 100 E HA 0.088 4.437 4.350 -0.001 0.000 0.198 100 E C -0.235 175.986 176.600 -0.632 0.000 1.027 100 E CA 0.046 56.231 56.400 -0.357 0.000 0.900 100 E CB 0.306 29.776 29.700 -0.383 0.000 0.993 100 E HN 0.331 nan 8.360 nan 0.000 0.482 101 H N 0.224 119.183 119.070 -0.185 0.000 2.782 101 H HA 0.259 4.815 4.556 -0.001 0.000 0.347 101 H C -2.638 172.516 175.328 -0.289 0.000 1.038 101 H CA -2.379 53.552 56.048 -0.196 0.000 1.255 101 H CB 1.647 31.335 29.762 -0.123 0.000 1.623 101 H HN -0.089 nan 8.280 nan 0.000 0.525 102 P HA 0.034 nan 4.420 nan 0.000 0.266 102 P C -0.310 176.751 177.300 -0.398 0.000 1.195 102 P CA 0.192 62.900 63.100 -0.654 0.000 0.768 102 P CB 0.639 31.444 31.700 -1.492 0.000 0.838 103 T N 3.526 117.961 114.554 -0.197 0.000 2.840 103 T HA 0.408 4.757 4.350 -0.001 0.000 0.287 103 T C -0.617 174.265 174.700 0.304 0.000 0.991 103 T CA -0.400 61.734 62.100 0.058 0.000 0.964 103 T CB 0.537 69.411 68.868 0.010 0.000 0.954 103 T HN 0.153 nan 8.240 nan 0.000 0.438 104 L N 5.411 126.843 121.223 0.347 0.000 2.264 104 L HA 0.630 4.970 4.340 -0.001 0.000 0.289 104 L C -1.069 175.872 176.870 0.118 0.000 1.044 104 L CA -0.250 54.762 54.840 0.287 0.000 0.807 104 L CB 0.185 42.325 42.059 0.135 0.000 1.192 104 L HN 0.583 nan 8.230 nan 0.000 0.425 105 L N 3.493 124.782 121.223 0.110 0.000 2.332 105 L HA 0.710 5.049 4.340 -0.001 0.000 0.269 105 L C 0.301 177.222 176.870 0.085 0.000 1.016 105 L CA -0.745 54.143 54.840 0.080 0.000 0.809 105 L CB 2.050 44.145 42.059 0.060 0.000 1.280 105 L HN 0.721 nan 8.230 nan 0.000 0.447 106 T N -1.822 112.788 114.554 0.092 0.000 2.932 106 T HA 0.651 5.000 4.350 -0.001 0.000 0.289 106 T C -0.776 173.976 174.700 0.086 0.000 1.039 106 T CA -0.763 61.380 62.100 0.071 0.000 1.024 106 T CB 2.129 71.028 68.868 0.051 0.000 1.090 106 T HN 0.745 nan 8.240 nan 0.000 0.496 107 E N 0.901 121.137 120.200 0.061 0.000 2.393 107 E HA 0.688 5.037 4.350 -0.001 0.000 0.273 107 E C -0.550 176.058 176.600 0.014 0.000 0.918 107 E CA -1.609 54.825 56.400 0.056 0.000 0.773 107 E CB 1.811 31.553 29.700 0.070 0.000 1.275 107 E HN 0.864 nan 8.360 nan 0.000 0.451 108 A N 1.863 124.681 122.820 -0.002 0.000 2.346 108 A HA 0.441 4.760 4.320 -0.001 0.000 0.252 108 A C -2.221 175.290 177.584 -0.123 0.000 1.089 108 A CA -1.170 50.824 52.037 -0.071 0.000 0.797 108 A CB -0.536 18.434 19.000 -0.051 0.000 1.047 108 A HN 0.522 nan 8.150 nan 0.000 0.494 109 P HA 0.256 nan 4.420 nan 0.000 0.268 109 P C -0.020 177.180 177.300 -0.167 0.000 1.205 109 P CA 0.239 63.181 63.100 -0.264 0.000 0.771 109 P CB 0.167 31.561 31.700 -0.510 0.000 0.858 110 L N -1.643 119.536 121.223 -0.074 0.000 3.843 110 L HA -0.274 4.065 4.340 -0.001 0.000 0.411 110 L C 0.468 177.344 176.870 0.011 0.000 1.205 110 L CA -0.046 54.783 54.840 -0.018 0.000 0.945 110 L CB -1.965 40.090 42.059 -0.005 0.000 1.929 110 L HN 0.506 nan 8.230 nan 0.000 0.934 111 N N 1.780 120.491 118.700 0.018 0.000 2.447 111 N HA 0.239 4.978 4.740 -0.001 0.000 0.263 111 N C -2.073 173.484 175.510 0.078 0.000 1.226 111 N CA -0.940 52.146 53.050 0.060 0.000 0.906 111 N CB 0.704 39.238 38.487 0.078 0.000 1.060 111 N HN -0.014 nan 8.380 nan 0.000 0.468 112 P HA 0.044 nan 4.420 nan 0.000 0.268 112 P C 0.456 177.826 177.300 0.117 0.000 1.205 112 P CA -0.102 63.053 63.100 0.092 0.000 0.771 112 P CB 0.614 32.377 31.700 0.106 0.000 0.858 113 K N 2.159 122.599 120.400 0.066 0.000 2.044 113 K HA -0.237 4.083 4.320 -0.001 0.000 0.210 113 K C 1.890 178.616 176.600 0.211 0.000 1.049 113 K CA 2.080 58.425 56.287 0.095 0.000 0.927 113 K CB -0.623 31.790 32.500 -0.144 0.000 0.713 113 K HN 0.504 nan 8.250 nan 0.000 0.443 114 A N 1.318 124.218 122.820 0.133 0.000 1.972 114 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 114 A C 1.872 179.532 177.584 0.126 0.000 1.169 114 A CA 1.956 54.061 52.037 0.115 0.000 0.635 114 A CB -0.693 18.351 19.000 0.074 0.000 0.810 114 A HN 0.407 nan 8.150 nan 0.000 0.446 115 N N -0.907 117.915 118.700 0.204 0.000 2.080 115 N HA -0.169 4.570 4.740 -0.001 0.000 0.189 115 N C 2.013 177.718 175.510 0.324 0.000 1.036 115 N CA 1.421 54.678 53.050 0.344 0.000 0.846 115 N CB -0.183 38.524 38.487 0.367 0.000 1.015 115 N HN 0.485 nan 8.380 nan 0.000 0.423 116 R N 0.822 121.479 120.500 0.261 0.000 2.091 116 R HA -0.132 4.207 4.340 -0.001 0.000 0.238 116 R C 1.722 178.108 176.300 0.143 0.000 1.136 116 R CA 1.660 57.889 56.100 0.214 0.000 0.959 116 R CB -0.064 30.368 30.300 0.219 0.000 0.856 116 R HN 0.407 nan 8.270 nan 0.000 0.437 117 E N -0.049 120.235 120.200 0.140 0.000 2.110 117 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 117 E C 1.926 178.559 176.600 0.054 0.000 0.988 117 E CA 1.189 57.635 56.400 0.077 0.000 0.804 117 E CB -0.002 29.761 29.700 0.105 0.000 0.745 117 E HN 0.284 nan 8.360 nan 0.000 0.458 118 K N 0.634 121.023 120.400 -0.018 0.000 2.057 118 K HA -0.097 4.222 4.320 -0.001 0.000 0.206 118 K C 2.153 178.742 176.600 -0.018 0.000 1.050 118 K CA 0.938 57.112 56.287 -0.189 0.000 0.935 118 K CB 0.051 32.122 32.500 -0.716 0.000 0.715 118 K HN 0.028 nan 8.250 nan 0.000 0.439 119 M N 0.041 119.763 119.600 0.203 0.000 2.080 119 M HA -0.185 4.294 4.480 -0.001 0.000 0.260 119 M C 2.090 178.415 176.300 0.041 0.000 1.068 119 M CA 2.003 57.488 55.300 0.309 0.000 1.109 119 M CB -0.453 32.362 32.600 0.358 0.000 1.342 119 M HN 0.145 nan 8.290 nan 0.000 0.405 120 T N -0.244 114.327 114.554 0.027 0.000 2.708 120 T HA -0.237 4.112 4.350 -0.001 0.000 0.266 120 T C 1.742 176.411 174.700 -0.051 0.000 1.037 120 T CA 1.626 63.706 62.100 -0.033 0.000 1.146 120 T CB -0.338 68.578 68.868 0.079 0.000 0.865 120 T HN 0.477 nan 8.240 nan 0.000 0.435 121 Q N 0.327 120.165 119.800 0.062 0.000 2.061 121 Q HA -0.100 4.239 4.340 -0.001 0.000 0.204 121 Q C 2.328 178.348 176.000 0.034 0.000 0.984 121 Q CA 1.431 57.291 55.803 0.095 0.000 0.846 121 Q CB -0.334 28.490 28.738 0.143 0.000 0.902 121 Q HN 0.536 nan 8.270 nan 0.000 0.421 122 I N 0.256 120.854 120.570 0.047 0.000 2.163 122 I HA -0.332 3.837 4.170 -0.001 0.000 0.243 122 I C 2.442 178.591 176.117 0.053 0.000 1.085 122 I CA 0.922 62.275 61.300 0.089 0.000 1.347 122 I CB -0.281 37.893 38.000 0.290 0.000 1.044 122 I HN 0.367 nan 8.210 nan 0.000 0.408 123 M N -0.220 119.338 119.600 -0.071 0.000 2.080 123 M HA -0.225 4.254 4.480 -0.001 0.000 0.260 123 M C 2.411 178.580 176.300 -0.217 0.000 1.068 123 M CA 2.140 57.341 55.300 -0.164 0.000 1.109 123 M CB -1.183 31.132 32.600 -0.474 0.000 1.342 123 M HN 0.145 nan 8.290 nan 0.000 0.405 124 F N 0.397 120.221 119.950 -0.211 0.000 2.187 124 F HA -0.081 4.445 4.527 -0.001 0.000 0.295 124 F C 2.432 178.149 175.800 -0.138 0.000 1.091 124 F CA 1.095 58.932 58.000 -0.273 0.000 1.308 124 F CB -0.576 38.005 39.000 -0.698 0.000 1.030 124 F HN 0.283 nan 8.300 nan 0.000 0.487 125 E N -1.158 119.085 120.200 0.073 0.000 2.190 125 E HA -0.043 4.306 4.350 -0.001 0.000 0.191 125 E C 1.919 178.499 176.600 -0.033 0.000 0.978 125 E CA 1.322 57.756 56.400 0.057 0.000 0.839 125 E CB -0.170 29.584 29.700 0.090 0.000 0.787 125 E HN 0.242 nan 8.360 nan 0.000 0.473 126 T N 0.027 114.499 114.554 -0.136 0.000 2.976 126 T HA 0.049 4.398 4.350 -0.001 0.000 0.257 126 T C 1.100 175.473 174.700 -0.546 0.000 1.051 126 T CA 0.706 62.570 62.100 -0.392 0.000 1.141 126 T CB 0.015 68.517 68.868 -0.610 0.000 0.881 126 T HN 0.075 nan 8.240 nan 0.000 0.461 127 F N 0.768 120.759 119.950 0.069 0.000 2.706 127 F HA 0.317 4.844 4.527 -0.001 0.000 0.308 127 F C 0.528 176.287 175.800 -0.069 0.000 1.095 127 F CA -0.718 57.288 58.000 0.011 0.000 1.244 127 F CB -0.277 38.692 39.000 -0.052 0.000 1.063 127 F HN -0.005 nan 8.300 nan 0.000 0.582 128 N N 0.221 118.967 118.700 0.077 0.000 2.735 128 N HA -0.168 4.571 4.740 -0.001 0.000 0.248 128 N C -0.278 175.249 175.510 0.029 0.000 1.083 128 N CA 0.577 53.668 53.050 0.069 0.000 0.703 128 N CB -1.788 36.733 38.487 0.056 0.000 1.005 128 N HN 0.186 nan 8.380 nan 0.000 0.550 129 V N -2.288 117.601 119.914 -0.042 0.000 2.872 129 V HA 0.226 4.345 4.120 -0.001 0.000 0.307 129 V C -0.765 175.336 176.094 0.012 0.000 1.072 129 V CA -0.711 61.507 62.300 -0.137 0.000 1.148 129 V CB 0.907 32.551 31.823 -0.298 0.000 0.954 129 V HN -0.012 nan 8.190 nan 0.000 0.490 130 P HA 0.235 nan 4.420 nan 0.000 0.227 130 P C 0.286 177.654 177.300 0.112 0.000 1.161 130 P CA 1.544 64.656 63.100 0.020 0.000 0.788 130 P CB 0.346 31.989 31.700 -0.094 0.000 0.822 131 A N -0.945 121.886 122.820 0.020 0.000 2.608 131 A HA 0.751 5.070 4.320 -0.001 0.000 0.292 131 A C -1.088 176.459 177.584 -0.061 0.000 1.066 131 A CA -0.559 51.529 52.037 0.086 0.000 0.676 131 A CB 0.971 19.922 19.000 -0.083 0.000 1.277 131 A HN 0.052 nan 8.150 nan 0.000 0.413 132 M N -0.387 119.321 119.600 0.180 0.000 2.924 132 M HA 0.899 5.378 4.480 -0.001 0.000 0.271 132 M C -1.121 175.517 176.300 0.564 0.000 1.280 132 M CA -0.669 54.781 55.300 0.250 0.000 0.813 132 M CB 1.166 33.649 32.600 -0.195 0.000 1.658 132 M HN 1.160 nan 8.290 nan 0.000 0.467 133 Y N -0.757 119.719 120.300 0.294 0.000 2.592 133 Y HA 0.776 5.325 4.550 -0.002 0.000 0.334 133 Y C -2.127 173.834 175.900 0.101 0.000 1.136 133 Y CA -0.929 57.276 58.100 0.175 0.000 1.042 133 Y CB 2.019 40.540 38.460 0.102 0.000 1.325 133 Y HN 0.741 nan 8.280 nan 0.000 0.457 134 V N 4.377 124.121 119.914 -0.283 0.000 2.444 134 V HA 0.868 4.987 4.120 -0.001 0.000 0.294 134 V C -0.438 175.587 176.094 -0.116 0.000 1.022 134 V CA -0.359 61.879 62.300 -0.103 0.000 0.850 134 V CB 1.071 32.851 31.823 -0.071 0.000 0.992 134 V HN 0.869 nan 8.190 nan 0.000 0.426 135 A N 5.354 128.234 122.820 0.099 0.000 2.337 135 A HA 0.881 5.200 4.320 -0.001 0.000 0.331 135 A C -0.498 177.128 177.584 0.069 0.000 1.137 135 A CA -0.759 51.370 52.037 0.152 0.000 0.807 135 A CB 0.926 20.023 19.000 0.161 0.000 1.250 135 A HN 0.771 nan 8.150 nan 0.000 0.468 136 I N 1.715 122.322 120.570 0.061 0.000 2.471 136 I HA 0.021 4.191 4.170 -0.001 0.000 0.286 136 I C 1.281 177.408 176.117 0.016 0.000 1.079 136 I CA 0.042 61.357 61.300 0.025 0.000 1.398 136 I CB 1.203 39.209 38.000 0.010 0.000 1.403 136 I HN 0.896 nan 8.210 nan 0.000 0.530 137 Q N 4.533 124.338 119.800 0.007 0.000 2.061 137 Q HA -0.221 4.119 4.340 -0.001 0.000 0.204 137 Q C 2.271 178.280 176.000 0.015 0.000 0.984 137 Q CA 2.175 57.986 55.803 0.013 0.000 0.846 137 Q CB -0.136 28.610 28.738 0.014 0.000 0.902 137 Q HN 0.906 nan 8.270 nan 0.000 0.421 138 A N 0.096 122.917 122.820 0.002 0.000 1.933 138 A HA -0.137 4.182 4.320 -0.001 0.000 0.218 138 A C 2.317 179.915 177.584 0.024 0.000 1.175 138 A CA 1.313 53.357 52.037 0.010 0.000 0.628 138 A CB -0.636 18.359 19.000 -0.007 0.000 0.814 138 A HN 0.226 nan 8.150 nan 0.000 0.444 139 V N 0.232 120.158 119.914 0.019 0.000 2.343 139 V HA -0.260 3.859 4.120 -0.001 0.000 0.247 139 V C 2.559 178.694 176.094 0.069 0.000 1.051 139 V CA 1.912 64.232 62.300 0.033 0.000 1.036 139 V CB -0.805 31.025 31.823 0.011 0.000 0.654 139 V HN 0.581 nan 8.190 nan 0.000 0.451 140 L N -0.151 121.094 121.223 0.037 0.000 2.012 140 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 140 L C 2.642 179.568 176.870 0.092 0.000 1.073 140 L CA 1.858 56.714 54.840 0.027 0.000 0.748 140 L CB -0.777 41.258 42.059 -0.041 0.000 0.891 140 L HN 0.306 nan 8.230 nan 0.000 0.431 141 S N -0.000 115.741 115.700 0.069 0.000 2.368 141 S HA -0.180 4.289 4.470 -0.001 0.000 0.225 141 S C 1.843 176.487 174.600 0.073 0.000 1.030 141 S CA 1.306 59.548 58.200 0.070 0.000 0.999 141 S CB -0.323 62.910 63.200 0.055 0.000 0.844 141 S HN 0.242 nan 8.310 nan 0.000 0.459 142 L N 0.561 121.832 121.223 0.081 0.000 2.027 142 L HA -0.038 4.301 4.340 -0.001 0.000 0.206 142 L C 2.039 178.964 176.870 0.092 0.000 1.074 142 L CA 1.704 56.587 54.840 0.073 0.000 0.745 142 L CB -0.856 41.244 42.059 0.069 0.000 0.898 142 L HN 0.337 nan 8.230 nan 0.000 0.433 143 Y N 0.363 120.659 120.300 -0.006 0.000 2.128 143 Y HA -0.302 4.247 4.550 -0.001 0.000 0.284 143 Y C 2.382 178.265 175.900 -0.028 0.000 1.154 143 Y CA 1.997 60.087 58.100 -0.016 0.000 1.149 143 Y CB -0.629 37.814 38.460 -0.028 0.000 0.976 143 Y HN 0.261 nan 8.280 nan 0.000 0.505 144 A N -0.611 122.230 122.820 0.034 0.000 2.024 144 A HA -0.196 4.123 4.320 -0.001 0.000 0.220 144 A C 2.314 179.849 177.584 -0.082 0.000 1.164 144 A CA 1.959 53.968 52.037 -0.046 0.000 0.643 144 A CB -1.206 17.818 19.000 0.040 0.000 0.806 144 A HN 0.588 nan 8.150 nan 0.000 0.451 145 S N -1.786 113.884 115.700 -0.050 0.000 2.593 145 S HA 0.372 4.841 4.470 -0.001 0.000 0.217 145 S C 1.262 175.820 174.600 -0.070 0.000 0.966 145 S CA 1.017 59.193 58.200 -0.039 0.000 0.914 145 S CB -0.413 62.785 63.200 -0.003 0.000 0.776 145 S HN 1.970 nan 8.310 nan 0.000 0.523 146 G N 0.943 109.658 108.800 -0.142 0.000 2.149 146 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.235 146 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.235 146 G C -0.113 174.734 174.900 -0.088 0.000 1.018 146 G CA -0.153 44.855 45.100 -0.153 0.000 0.728 146 G HN 0.637 nan 8.290 nan 0.000 0.508 147 R N -1.214 119.253 120.500 -0.054 0.000 2.795 147 R HA 0.692 5.031 4.340 -0.001 0.000 0.275 147 R C 1.068 177.390 176.300 0.037 0.000 0.981 147 R CA -0.183 55.916 56.100 -0.001 0.000 0.917 147 R CB 1.405 31.714 30.300 0.016 0.000 1.202 147 R HN 0.296 nan 8.270 nan 0.000 0.469 148 T N -3.390 111.186 114.554 0.035 0.000 3.003 148 T HA 0.161 4.511 4.350 -0.001 0.000 0.261 148 T C 0.349 175.055 174.700 0.011 0.000 1.003 148 T CA 0.021 62.141 62.100 0.033 0.000 0.917 148 T CB 0.525 69.400 68.868 0.012 0.000 1.084 148 T HN 0.388 nan 8.240 nan 0.000 0.522 149 T N 1.138 115.712 114.554 0.032 0.000 2.848 149 T HA 0.741 5.090 4.350 -0.001 0.000 0.285 149 T C -0.129 174.614 174.700 0.072 0.000 0.995 149 T CA -0.208 61.936 62.100 0.073 0.000 0.970 149 T CB 1.626 70.563 68.868 0.115 0.000 0.976 149 T HN 0.718 nan 8.240 nan 0.000 0.441 150 G N 1.443 110.288 108.800 0.074 0.000 2.337 150 G HA2 0.415 4.374 3.960 -0.001 0.000 0.298 150 G HA3 0.415 4.374 3.960 -0.001 0.000 0.298 150 G C -2.140 172.779 174.900 0.032 0.000 1.335 150 G CA -0.861 44.270 45.100 0.052 0.000 0.875 150 G HN 0.859 nan 8.290 nan 0.000 0.579 151 I N 0.673 121.253 120.570 0.017 0.000 2.418 151 I HA 0.654 4.823 4.170 -0.001 0.000 0.287 151 I C -0.585 175.540 176.117 0.013 0.000 1.008 151 I CA -1.038 60.261 61.300 -0.001 0.000 1.104 151 I CB 1.547 39.526 38.000 -0.036 0.000 1.264 151 I HN 0.354 nan 8.210 nan 0.000 0.438 152 V N 7.959 127.881 119.914 0.013 0.000 2.465 152 V HA 0.278 4.397 4.120 -0.001 0.000 0.279 152 V C -0.199 175.909 176.094 0.022 0.000 1.045 152 V CA -0.580 61.734 62.300 0.022 0.000 0.938 152 V CB 1.519 33.356 31.823 0.023 0.000 0.986 152 V HN 0.556 nan 8.190 nan 0.000 0.467 153 L N 4.935 126.174 121.223 0.026 0.000 2.277 153 L HA 0.568 4.907 4.340 -0.001 0.000 0.284 153 L C -0.497 176.388 176.870 0.025 0.000 1.028 153 L CA 0.171 55.024 54.840 0.021 0.000 0.835 153 L CB 1.089 43.156 42.059 0.014 0.000 1.215 153 L HN 0.647 nan 8.230 nan 0.000 0.425 154 D N 3.148 123.570 120.400 0.037 0.000 2.441 154 D HA 0.271 4.910 4.640 -0.001 0.000 0.231 154 D C -1.233 175.086 176.300 0.030 0.000 1.073 154 D CA 0.053 54.076 54.000 0.039 0.000 0.850 154 D CB 1.479 42.312 40.800 0.055 0.000 1.062 154 D HN 0.404 nan 8.370 nan 0.000 0.524 155 S N 2.531 118.235 115.700 0.007 0.000 2.530 155 S HA 0.723 5.192 4.470 -0.001 0.000 0.322 155 S C 0.298 174.890 174.600 -0.012 0.000 1.085 155 S CA -0.458 57.735 58.200 -0.012 0.000 1.096 155 S CB 0.852 64.042 63.200 -0.017 0.000 0.988 155 S HN 0.540 nan 8.310 nan 0.000 0.466 156 G N 2.870 111.658 108.800 -0.020 0.000 3.310 156 G HA2 0.234 4.193 3.960 -0.001 0.000 0.176 156 G HA3 0.234 4.193 3.960 -0.001 0.000 0.176 156 G C 0.188 175.064 174.900 -0.041 0.000 1.307 156 G CA -0.031 45.052 45.100 -0.028 0.000 0.935 156 G HN 0.622 nan 8.290 nan 0.000 0.628 157 D N -1.721 118.644 120.400 -0.057 0.000 2.324 157 D HA 0.162 4.801 4.640 -0.001 0.000 0.212 157 D C 2.126 178.365 176.300 -0.102 0.000 0.984 157 D CA 1.325 55.282 54.000 -0.071 0.000 0.885 157 D CB 0.178 40.929 40.800 -0.082 0.000 0.996 157 D HN 0.365 nan 8.370 nan 0.000 0.505 158 G N -0.539 108.187 108.800 -0.122 0.000 2.747 158 G HA2 0.308 4.268 3.960 -0.001 0.000 0.202 158 G HA3 0.308 4.268 3.960 -0.001 0.000 0.202 158 G C -0.088 174.739 174.900 -0.122 0.000 1.090 158 G CA 0.138 45.149 45.100 -0.149 0.000 0.779 158 G HN 0.189 nan 8.290 nan 0.000 0.535 159 V N 0.225 120.077 119.914 -0.102 0.000 3.049 159 V HA 0.709 4.828 4.120 -0.001 0.000 0.309 159 V C -1.320 174.700 176.094 -0.124 0.000 1.148 159 V CA -0.440 61.777 62.300 -0.137 0.000 0.990 159 V CB 2.486 34.226 31.823 -0.138 0.000 1.039 159 V HN 0.060 nan 8.190 nan 0.000 0.430 160 T N 3.838 118.271 114.554 -0.202 0.000 2.824 160 T HA 0.685 5.034 4.350 -0.001 0.000 0.282 160 T C -1.260 173.282 174.700 -0.263 0.000 0.993 160 T CA -0.206 61.800 62.100 -0.157 0.000 0.967 160 T CB 0.906 69.691 68.868 -0.139 0.000 0.960 160 T HN 0.790 nan 8.240 nan 0.000 0.441 161 H N 1.331 120.371 119.070 -0.049 0.000 2.747 161 H HA 0.496 5.051 4.556 -0.001 0.000 0.371 161 H C -0.448 174.854 175.328 -0.044 0.000 1.161 161 H CA -0.740 55.281 56.048 -0.046 0.000 1.167 161 H CB 1.330 31.071 29.762 -0.036 0.000 1.732 161 H HN 0.475 nan 8.280 nan 0.000 0.544 162 N N 0.742 119.502 118.700 0.100 0.000 2.424 162 N HA 0.432 5.171 4.740 -0.001 0.000 0.271 162 N C -1.507 174.016 175.510 0.021 0.000 0.985 162 N CA -0.460 52.611 53.050 0.035 0.000 0.921 162 N CB 1.718 40.200 38.487 -0.008 0.000 1.149 162 N HN 0.138 nan 8.380 nan 0.000 0.492 163 V N 4.102 124.017 119.914 0.001 0.000 2.357 163 V HA 0.421 4.540 4.120 -0.001 0.000 0.281 163 V C -2.248 173.829 176.094 -0.028 0.000 1.015 163 V CA -1.629 60.656 62.300 -0.025 0.000 0.827 163 V CB 1.240 33.044 31.823 -0.032 0.000 1.018 163 V HN 0.588 nan 8.190 nan 0.000 0.432 164 P HA 0.517 nan 4.420 nan 0.000 0.280 164 P C -0.803 176.495 177.300 -0.003 0.000 1.244 164 P CA -0.166 62.910 63.100 -0.039 0.000 0.784 164 P CB 1.514 33.163 31.700 -0.085 0.000 0.913 165 I N 3.470 124.066 120.570 0.042 0.000 2.499 165 I HA 0.342 4.511 4.170 -0.001 0.000 0.288 165 I C -0.860 175.357 176.117 0.166 0.000 1.048 165 I CA -0.885 60.462 61.300 0.080 0.000 1.062 165 I CB 2.163 40.186 38.000 0.038 0.000 1.238 165 I HN 0.322 nan 8.210 nan 0.000 0.426 166 Y N 5.574 125.902 120.300 0.048 0.000 2.326 166 Y HA 0.317 4.866 4.550 -0.002 0.000 0.331 166 Y C 0.212 176.173 175.900 0.103 0.000 0.962 166 Y CA -0.489 57.649 58.100 0.063 0.000 1.167 166 Y CB 1.080 39.578 38.460 0.064 0.000 1.148 166 Y HN 0.690 nan 8.280 nan 0.000 0.463 167 E N 4.341 124.325 120.200 -0.359 0.000 2.269 167 E HA -0.288 4.061 4.350 -0.001 0.000 0.223 167 E C 1.029 177.577 176.600 -0.086 0.000 1.244 167 E CA 0.968 57.190 56.400 -0.298 0.000 0.713 167 E CB -1.324 28.070 29.700 -0.510 0.000 1.178 167 E HN 1.207 nan 8.360 nan 0.000 0.370 168 G N -1.088 107.636 108.800 -0.127 0.000 2.176 168 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.253 168 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.253 168 G C -0.256 174.268 174.900 -0.626 0.000 0.979 168 G CA 0.448 45.338 45.100 -0.349 0.000 0.641 168 G HN 0.350 nan 8.290 nan 0.000 0.530 169 Y N 1.076 121.347 120.300 -0.049 0.000 2.328 169 Y HA 0.668 5.217 4.550 -0.001 0.000 0.336 169 Y C 0.710 176.627 175.900 0.028 0.000 0.960 169 Y CA -0.457 57.634 58.100 -0.016 0.000 1.134 169 Y CB 1.760 40.215 38.460 -0.009 0.000 1.166 169 Y HN 0.457 nan 8.280 nan 0.000 0.464 170 A N 4.499 127.378 122.820 0.098 0.000 2.477 170 A HA 0.370 4.689 4.320 -0.001 0.000 0.246 170 A C -0.429 177.201 177.584 0.076 0.000 1.078 170 A CA -0.273 51.798 52.037 0.056 0.000 0.770 170 A CB -0.019 18.991 19.000 0.017 0.000 1.011 170 A HN 0.849 nan 8.150 nan 0.000 0.494 171 L N 5.282 126.511 121.223 0.010 0.000 2.287 171 L HA 0.258 4.598 4.340 -0.001 0.000 0.280 171 L C -1.310 175.456 176.870 -0.173 0.000 1.055 171 L CA -1.570 53.241 54.840 -0.049 0.000 0.863 171 L CB 1.364 43.333 42.059 -0.151 0.000 1.245 171 L HN 0.624 nan 8.230 nan 0.000 0.432 172 P HA -0.188 nan 4.420 nan 0.000 0.219 172 P C 1.271 178.543 177.300 -0.048 0.000 1.150 172 P CA 1.289 64.379 63.100 -0.017 0.000 0.814 172 P CB -0.125 31.604 31.700 0.048 0.000 0.787 173 H N -0.215 118.853 119.070 -0.004 0.000 2.518 173 H HA 0.166 4.721 4.556 -0.001 0.000 0.289 173 H C 1.117 176.434 175.328 -0.018 0.000 1.051 173 H CA 1.388 57.429 56.048 -0.012 0.000 1.280 173 H CB -0.594 29.157 29.762 -0.018 0.000 1.380 173 H HN 0.121 nan 8.280 nan 0.000 0.566 174 A N 1.019 123.544 122.820 -0.491 0.000 2.469 174 A HA 0.305 4.624 4.320 -0.001 0.000 0.245 174 A C 0.895 178.370 177.584 -0.181 0.000 1.221 174 A CA -0.541 51.298 52.037 -0.330 0.000 0.946 174 A CB 0.163 18.887 19.000 -0.461 0.000 1.049 174 A HN 0.186 nan 8.150 nan 0.000 0.529 175 I N 2.071 122.560 120.570 -0.135 0.000 2.710 175 I HA 0.063 4.233 4.170 -0.001 0.000 0.286 175 I C 0.007 176.120 176.117 -0.005 0.000 1.181 175 I CA 0.606 61.876 61.300 -0.051 0.000 1.430 175 I CB 0.590 38.570 38.000 -0.034 0.000 1.367 175 I HN 0.236 nan 8.210 nan 0.000 0.577 176 M N 6.493 126.107 119.600 0.023 0.000 2.602 176 M HA 0.516 4.996 4.480 -0.001 0.000 0.312 176 M C -0.530 175.786 176.300 0.026 0.000 1.181 176 M CA -0.614 54.691 55.300 0.008 0.000 0.910 176 M CB 2.065 34.644 32.600 -0.034 0.000 1.723 176 M HN 0.509 nan 8.290 nan 0.000 0.459 177 R N 1.551 122.013 120.500 -0.064 0.000 2.621 177 R HA 0.759 5.098 4.340 -0.001 0.000 0.292 177 R C -2.031 174.145 176.300 -0.207 0.000 0.969 177 R CA -0.719 55.233 56.100 -0.245 0.000 0.887 177 R CB 1.910 32.077 30.300 -0.223 0.000 1.180 177 R HN 0.592 nan 8.270 nan 0.000 0.450 178 L N 3.461 124.532 121.223 -0.254 0.000 2.376 178 L HA 0.430 4.770 4.340 -0.001 0.000 0.275 178 L C -1.175 175.575 176.870 -0.199 0.000 0.987 178 L CA -0.231 54.495 54.840 -0.190 0.000 0.828 178 L CB 1.955 43.911 42.059 -0.171 0.000 1.249 178 L HN 0.632 nan 8.230 nan 0.000 0.409 179 D N 5.991 126.297 120.400 -0.156 0.000 3.085 179 D HA 0.291 4.930 4.640 -0.001 0.000 0.243 179 D C -0.687 175.542 176.300 -0.119 0.000 1.232 179 D CA 0.638 54.556 54.000 -0.137 0.000 0.913 179 D CB -0.088 40.649 40.800 -0.105 0.000 1.108 179 D HN 0.451 nan 8.370 nan 0.000 0.468 180 L N -0.355 120.790 121.223 -0.130 0.000 2.482 180 L HA 0.726 5.065 4.340 -0.001 0.000 0.263 180 L C -1.393 175.412 176.870 -0.109 0.000 0.957 180 L CA -0.371 54.401 54.840 -0.114 0.000 0.836 180 L CB 1.628 43.610 42.059 -0.129 0.000 1.324 180 L HN 0.115 nan 8.230 nan 0.000 0.406 181 A N 2.755 125.526 122.820 -0.082 0.000 4.642 181 A HA 0.627 4.946 4.320 -0.001 0.000 0.248 181 A C 0.751 178.321 177.584 -0.023 0.000 0.987 181 A CA 0.213 52.215 52.037 -0.058 0.000 0.622 181 A CB -0.195 18.765 19.000 -0.067 0.000 1.769 181 A HN 0.829 nan 8.150 nan 0.000 0.864 182 G N 0.074 108.870 108.800 -0.008 0.000 2.422 182 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.218 182 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.218 182 G C 1.427 176.338 174.900 0.017 0.000 1.146 182 G CA 1.393 46.507 45.100 0.023 0.000 0.769 182 G HN 0.928 nan 8.290 nan 0.000 0.547 183 R N 0.422 120.916 120.500 -0.010 0.000 2.115 183 R HA 0.006 4.345 4.340 -0.001 0.000 0.230 183 R C 1.594 177.905 176.300 0.019 0.000 1.111 183 R CA 1.615 57.718 56.100 0.005 0.000 0.976 183 R CB -0.594 29.696 30.300 -0.016 0.000 0.870 183 R HN 0.214 nan 8.270 nan 0.000 0.445 184 D N 1.121 121.523 120.400 0.003 0.000 2.117 184 D HA -0.112 4.528 4.640 -0.001 0.000 0.198 184 D C 1.933 178.267 176.300 0.057 0.000 0.982 184 D CA 1.027 55.036 54.000 0.015 0.000 0.828 184 D CB 0.028 40.812 40.800 -0.027 0.000 0.967 184 D HN 0.166 nan 8.370 nan 0.000 0.464 185 L N 1.106 122.363 121.223 0.055 0.000 2.093 185 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 185 L C 2.605 179.543 176.870 0.114 0.000 1.085 185 L CA 1.446 56.348 54.840 0.103 0.000 0.755 185 L CB -1.140 40.981 42.059 0.103 0.000 0.904 185 L HN -0.028 nan 8.230 nan 0.000 0.435 186 T N -0.785 113.813 114.554 0.073 0.000 2.708 186 T HA -0.178 4.171 4.350 -0.001 0.000 0.266 186 T C 1.464 176.183 174.700 0.033 0.000 1.037 186 T CA 1.622 63.742 62.100 0.033 0.000 1.146 186 T CB -0.227 68.654 68.868 0.021 0.000 0.865 186 T HN 0.295 nan 8.240 nan 0.000 0.435 187 D N -0.148 120.290 120.400 0.064 0.000 2.144 187 D HA -0.049 4.590 4.640 -0.001 0.000 0.200 187 D C 1.674 178.034 176.300 0.099 0.000 0.978 187 D CA 0.746 54.788 54.000 0.070 0.000 0.833 187 D CB -0.367 40.479 40.800 0.076 0.000 0.961 187 D HN 0.393 nan 8.370 nan 0.000 0.470 188 Y N 1.313 121.609 120.300 -0.007 0.000 2.200 188 Y HA -0.073 4.476 4.550 -0.002 0.000 0.290 188 Y C 2.139 178.025 175.900 -0.024 0.000 1.137 188 Y CA 0.930 59.026 58.100 -0.007 0.000 1.163 188 Y CB -0.433 38.028 38.460 0.001 0.000 0.988 188 Y HN -0.065 nan 8.280 nan 0.000 0.518 189 L N -0.616 120.565 121.223 -0.070 0.000 2.046 189 L HA -0.283 4.056 4.340 -0.001 0.000 0.208 189 L C 2.286 179.036 176.870 -0.201 0.000 1.077 189 L CA 1.785 56.514 54.840 -0.185 0.000 0.747 189 L CB -0.304 41.676 42.059 -0.132 0.000 0.896 189 L HN 0.356 nan 8.230 nan 0.000 0.432 190 M N -0.544 118.979 119.600 -0.128 0.000 2.082 190 M HA -0.316 4.163 4.480 -0.001 0.000 0.258 190 M C 2.321 178.620 176.300 -0.001 0.000 1.069 190 M CA 1.933 57.203 55.300 -0.049 0.000 1.102 190 M CB -0.490 32.125 32.600 0.024 0.000 1.336 190 M HN 0.159 nan 8.290 nan 0.000 0.404 191 K N 1.279 121.642 120.400 -0.062 0.000 2.032 191 K HA -0.191 4.128 4.320 -0.001 0.000 0.209 191 K C 1.790 178.306 176.600 -0.139 0.000 1.048 191 K CA 1.897 58.138 56.287 -0.077 0.000 0.927 191 K CB -0.326 32.130 32.500 -0.073 0.000 0.712 191 K HN 0.548 nan 8.250 nan 0.000 0.441 192 I N -1.535 118.856 120.570 -0.297 0.000 2.500 192 I HA -0.149 4.020 4.170 -0.001 0.000 0.252 192 I C 1.729 177.777 176.117 -0.114 0.000 1.142 192 I CA 0.511 61.645 61.300 -0.278 0.000 1.451 192 I CB -0.213 37.502 38.000 -0.475 0.000 1.093 192 I HN -0.004 nan 8.210 nan 0.000 0.430 193 L N 1.701 122.896 121.223 -0.047 0.000 2.083 193 L HA -0.123 4.216 4.340 -0.001 0.000 0.209 193 L C 2.676 179.711 176.870 0.275 0.000 1.083 193 L CA 2.032 56.970 54.840 0.163 0.000 0.752 193 L CB -1.661 40.485 42.059 0.145 0.000 0.899 193 L HN 0.326 nan 8.230 nan 0.000 0.433 194 T N -1.010 113.664 114.554 0.200 0.000 2.788 194 T HA -0.176 4.174 4.350 -0.001 0.000 0.268 194 T C 1.724 176.440 174.700 0.026 0.000 1.044 194 T CA 1.223 63.401 62.100 0.130 0.000 1.139 194 T CB -0.099 68.829 68.868 0.100 0.000 0.867 194 T HN 0.405 nan 8.240 nan 0.000 0.454 195 E N 0.527 120.721 120.200 -0.010 0.000 2.204 195 E HA -0.114 4.235 4.350 -0.001 0.000 0.195 195 E C 2.344 178.906 176.600 -0.064 0.000 0.990 195 E CA 0.640 57.012 56.400 -0.046 0.000 0.821 195 E CB -0.073 29.585 29.700 -0.070 0.000 0.750 195 E HN 0.191 nan 8.360 nan 0.000 0.477 196 R N -0.559 119.906 120.500 -0.059 0.000 2.189 196 R HA -0.074 4.265 4.340 -0.001 0.000 0.223 196 R C 1.247 177.413 176.300 -0.224 0.000 1.092 196 R CA 1.452 57.485 56.100 -0.112 0.000 0.989 196 R CB 0.136 30.402 30.300 -0.058 0.000 0.876 196 R HN 0.262 nan 8.270 nan 0.000 0.457 197 G N -3.134 105.539 108.800 -0.211 0.000 2.318 197 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.172 197 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.172 197 G C -0.131 174.597 174.900 -0.287 0.000 1.002 197 G CA -0.183 44.759 45.100 -0.262 0.000 0.697 197 G HN 0.243 nan 8.290 nan 0.000 0.483 198 Y N 0.809 121.101 120.300 -0.014 0.000 2.230 198 Y HA 0.616 5.165 4.550 -0.001 0.000 0.354 198 Y C 1.157 176.963 175.900 -0.157 0.000 1.343 198 Y CA 0.377 58.422 58.100 -0.090 0.000 1.693 198 Y CB 1.098 39.566 38.460 0.014 0.000 1.553 198 Y HN 0.131 nan 8.280 nan 0.000 0.599 199 S N 0.910 116.495 115.700 -0.191 0.000 2.746 199 S HA 0.493 4.962 4.470 -0.001 0.000 0.273 199 S C -1.773 172.553 174.600 -0.456 0.000 1.172 199 S CA -0.583 57.497 58.200 -0.200 0.000 1.116 199 S CB -0.577 62.538 63.200 -0.143 0.000 1.057 199 S HN 0.427 nan 8.310 nan 0.000 0.483 200 F N 4.222 124.192 119.950 0.034 0.000 2.434 200 F HA 0.547 5.073 4.527 -0.002 0.000 0.355 200 F C 0.669 176.471 175.800 0.004 0.000 1.115 200 F CA -0.503 57.502 58.000 0.008 0.000 1.010 200 F CB 1.837 40.829 39.000 -0.013 0.000 1.234 200 F HN 0.367 nan 8.300 nan 0.000 0.439 201 V N -0.428 119.569 119.914 0.138 0.000 3.155 201 V HA -0.001 4.118 4.120 -0.001 0.000 0.225 201 V C 0.869 177.003 176.094 0.066 0.000 1.462 201 V CA 0.623 62.971 62.300 0.081 0.000 1.270 201 V CB 0.674 32.520 31.823 0.038 0.000 1.112 201 V HN 0.691 nan 8.190 nan 0.000 0.479 202 T N -0.561 114.028 114.554 0.060 0.000 2.788 202 T HA 0.128 4.477 4.350 -0.001 0.000 0.287 202 T C 1.508 176.241 174.700 0.055 0.000 1.007 202 T CA 0.646 62.773 62.100 0.045 0.000 1.005 202 T CB 1.188 70.075 68.868 0.032 0.000 1.012 202 T HN 0.471 nan 8.240 nan 0.000 0.530 203 T N -0.892 113.684 114.554 0.038 0.000 2.788 203 T HA -0.048 4.301 4.350 -0.001 0.000 0.268 203 T C 2.327 177.053 174.700 0.044 0.000 1.044 203 T CA 0.887 63.008 62.100 0.035 0.000 1.139 203 T CB -0.961 67.917 68.868 0.017 0.000 0.867 203 T HN 0.832 nan 8.240 nan 0.000 0.454 204 A N 1.795 124.641 122.820 0.045 0.000 1.933 204 A HA -0.069 4.250 4.320 -0.001 0.000 0.218 204 A C 2.282 179.919 177.584 0.088 0.000 1.175 204 A CA 1.595 53.665 52.037 0.055 0.000 0.628 204 A CB -0.668 18.359 19.000 0.045 0.000 0.814 204 A HN 0.633 nan 8.150 nan 0.000 0.444 205 E N -0.945 119.323 120.200 0.114 0.000 2.152 205 E HA -0.148 4.201 4.350 -0.001 0.000 0.192 205 E C 2.218 178.919 176.600 0.169 0.000 0.983 205 E CA 0.950 57.478 56.400 0.214 0.000 0.818 205 E CB -0.092 29.753 29.700 0.243 0.000 0.758 205 E HN 0.607 nan 8.360 nan 0.000 0.467 206 R N 1.020 121.579 120.500 0.098 0.000 2.083 206 R HA -0.181 4.158 4.340 -0.001 0.000 0.237 206 R C 2.035 178.347 176.300 0.019 0.000 1.137 206 R CA 1.409 57.537 56.100 0.047 0.000 0.951 206 R CB 0.060 30.388 30.300 0.046 0.000 0.851 206 R HN -0.004 nan 8.270 nan 0.000 0.434 207 E N 0.510 120.733 120.200 0.037 0.000 2.118 207 E HA -0.187 4.163 4.350 -0.001 0.000 0.195 207 E C 1.980 178.594 176.600 0.024 0.000 0.992 207 E CA 1.313 57.731 56.400 0.031 0.000 0.804 207 E CB -0.163 29.562 29.700 0.042 0.000 0.741 207 E HN 0.479 nan 8.360 nan 0.000 0.458 208 I N 0.071 120.666 120.570 0.043 0.000 2.252 208 I HA -0.232 3.937 4.170 -0.001 0.000 0.245 208 I C 2.310 178.344 176.117 -0.138 0.000 1.102 208 I CA 0.683 62.008 61.300 0.041 0.000 1.385 208 I CB -0.148 37.941 38.000 0.148 0.000 1.064 208 I HN -0.066 nan 8.210 nan 0.000 0.414 209 V N 0.631 120.413 119.914 -0.221 0.000 2.548 209 V HA -0.220 3.899 4.120 -0.001 0.000 0.249 209 V C 2.564 178.525 176.094 -0.221 0.000 1.055 209 V CA 1.532 63.603 62.300 -0.382 0.000 1.065 209 V CB -0.771 30.802 31.823 -0.416 0.000 0.681 209 V HN 0.389 nan 8.190 nan 0.000 0.462 210 R N 0.245 120.679 120.500 -0.111 0.000 2.081 210 R HA -0.229 4.110 4.340 -0.001 0.000 0.235 210 R C 2.091 178.353 176.300 -0.063 0.000 1.131 210 R CA 2.209 58.273 56.100 -0.060 0.000 0.960 210 R CB -0.337 29.951 30.300 -0.020 0.000 0.856 210 R HN 0.586 nan 8.270 nan 0.000 0.436 211 D N 0.032 120.398 120.400 -0.056 0.000 2.097 211 D HA -0.139 4.501 4.640 -0.001 0.000 0.195 211 D C 1.869 178.119 176.300 -0.083 0.000 0.989 211 D CA 1.451 55.443 54.000 -0.014 0.000 0.827 211 D CB -0.003 40.851 40.800 0.090 0.000 0.966 211 D HN 0.269 nan 8.370 nan 0.000 0.456 212 I N 0.340 120.719 120.570 -0.318 0.000 2.151 212 I HA -0.284 3.885 4.170 -0.001 0.000 0.243 212 I C 2.516 178.527 176.117 -0.177 0.000 1.080 212 I CA 1.177 62.203 61.300 -0.458 0.000 1.339 212 I CB -0.381 37.179 38.000 -0.733 0.000 1.039 212 I HN 0.072 nan 8.210 nan 0.000 0.409 213 K N 1.230 121.553 120.400 -0.129 0.000 2.032 213 K HA -0.236 4.083 4.320 -0.001 0.000 0.209 213 K C 1.921 178.544 176.600 0.039 0.000 1.048 213 K CA 1.903 58.190 56.287 0.001 0.000 0.927 213 K CB -0.070 32.444 32.500 0.023 0.000 0.712 213 K HN 0.386 nan 8.250 nan 0.000 0.441 214 E N -0.275 119.911 120.200 -0.023 0.000 2.274 214 E HA -0.094 4.255 4.350 -0.001 0.000 0.194 214 E C 1.866 178.455 176.600 -0.018 0.000 0.996 214 E CA 0.610 56.974 56.400 -0.060 0.000 0.840 214 E CB 0.276 29.939 29.700 -0.063 0.000 0.772 214 E HN 0.223 nan 8.360 nan 0.000 0.491 215 K N 0.024 120.438 120.400 0.023 0.000 2.202 215 K HA 0.117 4.436 4.320 -0.001 0.000 0.201 215 K C 1.820 178.475 176.600 0.092 0.000 1.051 215 K CA 0.535 56.860 56.287 0.063 0.000 0.977 215 K CB 0.550 33.118 32.500 0.113 0.000 0.792 215 K HN 0.148 nan 8.250 nan 0.000 0.469 216 L N -0.181 121.102 121.223 0.099 0.000 2.878 216 L HA 0.194 4.533 4.340 -0.001 0.000 0.253 216 L C 0.557 177.565 176.870 0.229 0.000 1.135 216 L CA -0.293 54.633 54.840 0.143 0.000 0.943 216 L CB 0.777 42.896 42.059 0.100 0.000 1.307 216 L HN -0.059 nan 8.230 nan 0.000 0.545 217 C N 0.677 120.121 119.300 0.240 0.000 2.520 217 C HA 0.459 4.918 4.460 -0.001 0.000 0.376 217 C C -0.046 175.239 174.990 0.491 0.000 1.268 217 C CA -0.347 58.856 59.018 0.308 0.000 2.414 217 C CB 0.040 27.968 27.740 0.313 0.000 2.521 217 C HN 0.406 nan 8.230 nan 0.000 0.618 218 Y N -1.727 118.737 120.300 0.273 0.000 2.677 218 Y HA 0.658 5.207 4.550 -0.002 0.000 0.334 218 Y C -1.317 174.696 175.900 0.188 0.000 1.196 218 Y CA -1.333 56.921 58.100 0.257 0.000 1.059 218 Y CB 0.305 38.880 38.460 0.192 0.000 1.315 218 Y HN 0.287 nan 8.280 nan 0.000 0.455 219 V N 2.874 122.952 119.914 0.273 0.000 2.407 219 V HA 0.721 4.840 4.120 -0.001 0.000 0.278 219 V C 0.482 176.670 176.094 0.156 0.000 1.037 219 V CA -0.259 62.113 62.300 0.120 0.000 0.900 219 V CB 0.724 32.636 31.823 0.147 0.000 0.983 219 V HN 1.037 nan 8.190 nan 0.000 0.459 220 A N 4.219 127.058 122.820 0.031 0.000 2.425 220 A HA 0.404 4.723 4.320 -0.001 0.000 0.249 220 A C 0.922 178.468 177.584 -0.063 0.000 1.084 220 A CA -0.263 51.766 52.037 -0.013 0.000 0.781 220 A CB 0.318 19.205 19.000 -0.188 0.000 1.019 220 A HN 0.872 nan 8.150 nan 0.000 0.490 221 L N 0.987 122.176 121.223 -0.056 0.000 2.056 221 L HA 0.030 4.369 4.340 -0.001 0.000 0.207 221 L C 0.474 177.273 176.870 -0.118 0.000 1.078 221 L CA 2.057 56.842 54.840 -0.091 0.000 0.749 221 L CB -0.068 41.954 42.059 -0.062 0.000 0.901 221 L HN 0.764 nan 8.230 nan 0.000 0.433 222 D N -1.712 118.628 120.400 -0.099 0.000 2.473 222 D HA 0.013 4.652 4.640 -0.001 0.000 0.253 222 D C 0.561 176.829 176.300 -0.054 0.000 1.233 222 D CA -0.453 53.502 54.000 -0.075 0.000 0.908 222 D CB 0.973 41.729 40.800 -0.073 0.000 1.170 222 D HN 0.053 nan 8.370 nan 0.000 0.558 223 F N 4.079 123.950 119.950 -0.131 0.000 2.102 223 F HA -0.139 4.388 4.527 -0.000 0.000 0.298 223 F C 1.875 177.671 175.800 -0.007 0.000 1.105 223 F CA 1.535 59.500 58.000 -0.059 0.000 1.239 223 F CB 0.347 39.358 39.000 0.018 0.000 0.991 223 F HN 0.368 nan 8.300 nan 0.000 0.474 224 E N 0.411 120.565 120.200 -0.077 0.000 2.077 224 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 224 E C 1.943 178.439 176.600 -0.174 0.000 0.989 224 E CA 1.123 57.428 56.400 -0.158 0.000 0.800 224 E CB -0.727 28.970 29.700 -0.006 0.000 0.746 224 E HN 0.451 nan 8.360 nan 0.000 0.452 225 N N 1.185 119.804 118.700 -0.135 0.000 2.104 225 N HA -0.187 4.552 4.740 -0.001 0.000 0.190 225 N C 1.823 177.220 175.510 -0.188 0.000 1.024 225 N CA 1.151 54.124 53.050 -0.130 0.000 0.853 225 N CB -0.305 38.118 38.487 -0.106 0.000 1.008 225 N HN 0.191 nan 8.380 nan 0.000 0.424 226 E N 0.092 120.105 120.200 -0.311 0.000 2.106 226 E HA 0.011 4.360 4.350 -0.001 0.000 0.192 226 E C 1.854 178.265 176.600 -0.315 0.000 0.984 226 E CA 0.709 56.810 56.400 -0.498 0.000 0.806 226 E CB -0.040 29.052 29.700 -1.013 0.000 0.750 226 E HN 0.143 nan 8.360 nan 0.000 0.458 227 M N 0.016 119.466 119.600 -0.250 0.000 2.108 227 M HA -0.152 4.327 4.480 -0.001 0.000 0.261 227 M C 2.304 178.582 176.300 -0.036 0.000 1.066 227 M CA 1.749 57.009 55.300 -0.066 0.000 1.107 227 M CB -1.261 31.185 32.600 -0.256 0.000 1.356 227 M HN 0.247 nan 8.290 nan 0.000 0.406 228 A N -0.307 122.467 122.820 -0.077 0.000 1.902 228 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 228 A C 2.308 179.878 177.584 -0.023 0.000 1.181 228 A CA 2.270 54.281 52.037 -0.045 0.000 0.623 228 A CB -1.127 17.842 19.000 -0.051 0.000 0.818 228 A HN 0.498 nan 8.150 nan 0.000 0.443 229 T N 0.411 114.945 114.554 -0.034 0.000 2.684 229 T HA -0.058 4.291 4.350 -0.001 0.000 0.267 229 T C 2.189 176.910 174.700 0.035 0.000 1.036 229 T CA 1.688 63.781 62.100 -0.011 0.000 1.148 229 T CB -0.457 68.389 68.868 -0.038 0.000 0.863 229 T HN 0.599 nan 8.240 nan 0.000 0.436 230 A N 1.113 123.985 122.820 0.086 0.000 1.969 230 A HA 0.268 4.587 4.320 -0.001 0.000 0.218 230 A C 2.482 180.110 177.584 0.074 0.000 1.169 230 A CA 1.590 53.710 52.037 0.139 0.000 0.635 230 A CB -0.750 18.417 19.000 0.278 0.000 0.810 230 A HN 0.509 nan 8.150 nan 0.000 0.445 231 A N -1.161 121.685 122.820 0.044 0.000 2.123 231 A HA 0.191 4.510 4.320 -0.001 0.000 0.214 231 A C 2.159 179.751 177.584 0.013 0.000 1.152 231 A CA 1.389 53.438 52.037 0.019 0.000 0.728 231 A CB -0.254 18.749 19.000 0.004 0.000 0.814 231 A HN 0.393 nan 8.150 nan 0.000 0.464 232 S N -0.596 115.112 115.700 0.013 0.000 2.470 232 S HA 0.156 4.625 4.470 -0.001 0.000 0.222 232 S C 0.865 175.472 174.600 0.012 0.000 1.024 232 S CA 0.574 58.779 58.200 0.007 0.000 0.931 232 S CB -0.015 63.186 63.200 0.001 0.000 0.791 232 S HN 0.857 nan 8.310 nan 0.000 0.513 233 S N -0.462 115.250 115.700 0.021 0.000 2.672 233 S HA 0.438 4.907 4.470 -0.001 0.000 0.271 233 S C -0.200 174.422 174.600 0.037 0.000 1.171 233 S CA -0.627 57.587 58.200 0.024 0.000 0.817 233 S CB 1.187 64.398 63.200 0.018 0.000 1.150 233 S HN -0.060 nan 8.310 nan 0.000 0.478 234 S N 1.040 116.762 115.700 0.036 0.000 2.577 234 S HA 0.116 4.585 4.470 -0.001 0.000 0.219 234 S C 1.729 176.361 174.600 0.053 0.000 0.962 234 S CA 0.266 58.495 58.200 0.047 0.000 0.921 234 S CB -0.235 62.989 63.200 0.041 0.000 0.789 234 S HN 0.889 nan 8.310 nan 0.000 0.497 235 S N 1.572 117.299 115.700 0.045 0.000 2.419 235 S HA -0.023 4.446 4.470 -0.001 0.000 0.235 235 S C 1.278 175.912 174.600 0.056 0.000 1.019 235 S CA 0.802 59.025 58.200 0.038 0.000 0.982 235 S CB -0.291 62.923 63.200 0.023 0.000 0.789 235 S HN 0.330 nan 8.310 nan 0.000 0.490 236 L N 1.216 122.494 121.223 0.092 0.000 2.607 236 L HA 0.450 4.789 4.340 -0.001 0.000 0.228 236 L C 0.651 177.621 176.870 0.167 0.000 1.123 236 L CA 0.115 55.046 54.840 0.151 0.000 0.890 236 L CB -0.764 41.440 42.059 0.242 0.000 1.103 236 L HN 0.331 nan 8.230 nan 0.000 0.468 237 E N 0.389 120.661 120.200 0.121 0.000 2.373 237 E HA 0.270 4.620 4.350 -0.001 0.000 0.263 237 E C -0.135 176.528 176.600 0.105 0.000 1.073 237 E CA -0.157 56.312 56.400 0.114 0.000 0.894 237 E CB 0.890 30.645 29.700 0.092 0.000 1.008 237 E HN -0.107 nan 8.360 nan 0.000 0.420 238 K N 1.015 121.481 120.400 0.111 0.000 2.464 238 K HA 0.317 4.636 4.320 -0.001 0.000 0.253 238 K C -0.894 175.773 176.600 0.112 0.000 0.933 238 K CA -0.650 55.700 56.287 0.105 0.000 0.801 238 K CB 2.107 34.678 32.500 0.118 0.000 1.271 238 K HN 0.601 nan 8.250 nan 0.000 0.430 239 S N 0.957 116.718 115.700 0.102 0.000 2.616 239 S HA 0.534 5.003 4.470 -0.001 0.000 0.277 239 S C -0.713 173.977 174.600 0.151 0.000 1.234 239 S CA -0.666 57.600 58.200 0.110 0.000 1.028 239 S CB 0.921 64.165 63.200 0.072 0.000 0.988 239 S HN 0.606 nan 8.310 nan 0.000 0.522 240 Y N 0.443 120.746 120.300 0.004 0.000 2.332 240 Y HA 0.370 4.919 4.550 -0.002 0.000 0.325 240 Y C -0.643 175.253 175.900 -0.007 0.000 1.054 240 Y CA -0.583 57.513 58.100 -0.007 0.000 1.119 240 Y CB 1.300 39.743 38.460 -0.028 0.000 1.168 240 Y HN 0.912 nan 8.280 nan 0.000 0.439 241 E N 6.891 126.810 120.200 -0.468 0.000 2.223 241 E HA 0.334 4.683 4.350 -0.001 0.000 0.282 241 E C -0.992 175.358 176.600 -0.418 0.000 1.046 241 E CA -0.358 55.852 56.400 -0.317 0.000 0.857 241 E CB 0.684 30.244 29.700 -0.234 0.000 1.055 241 E HN 0.777 nan 8.360 nan 0.000 0.409 242 L N 5.721 126.887 121.223 -0.094 0.000 2.466 242 L HA 0.182 4.521 4.340 -0.001 0.000 0.257 242 L C -1.463 175.405 176.870 -0.004 0.000 1.189 242 L CA -1.744 53.124 54.840 0.047 0.000 0.813 242 L CB 0.270 42.401 42.059 0.121 0.000 1.118 242 L HN 0.561 nan 8.230 nan 0.000 0.471 243 P HA -0.183 nan 4.420 nan 0.000 0.216 243 P C 0.556 177.861 177.300 0.008 0.000 1.150 243 P CA 1.232 64.344 63.100 0.020 0.000 0.843 243 P CB -0.045 31.682 31.700 0.045 0.000 0.787 244 D N -2.429 117.979 120.400 0.014 0.000 2.363 244 D HA 0.097 4.736 4.640 -0.001 0.000 0.226 244 D C 1.426 177.725 176.300 -0.002 0.000 1.020 244 D CA 0.769 54.773 54.000 0.006 0.000 0.892 244 D CB -0.812 39.992 40.800 0.008 0.000 0.900 244 D HN 0.227 nan 8.370 nan 0.000 0.531 245 G N -0.089 108.704 108.800 -0.011 0.000 2.241 245 G HA2 -0.364 3.595 3.960 -0.001 0.000 0.244 245 G HA3 -0.364 3.595 3.960 -0.001 0.000 0.244 245 G C 0.180 175.072 174.900 -0.014 0.000 0.998 245 G CA 0.099 45.188 45.100 -0.020 0.000 0.621 245 G HN 0.661 nan 8.290 nan 0.000 0.519 246 Q N 0.942 120.743 119.800 0.001 0.000 2.274 246 Q HA 0.432 4.771 4.340 -0.001 0.000 0.280 246 Q C -0.078 175.934 176.000 0.019 0.000 1.047 246 Q CA -0.057 55.755 55.803 0.015 0.000 0.907 246 Q CB 0.720 29.472 28.738 0.024 0.000 1.171 246 Q HN 0.286 nan 8.270 nan 0.000 0.381 247 V N 7.267 127.197 119.914 0.026 0.000 2.383 247 V HA 0.342 4.461 4.120 -0.001 0.000 0.275 247 V C 0.310 176.446 176.094 0.070 0.000 1.036 247 V CA -0.414 61.906 62.300 0.034 0.000 0.889 247 V CB 0.658 32.496 31.823 0.024 0.000 0.985 247 V HN 0.754 nan 8.190 nan 0.000 0.459 248 I N 1.859 122.476 120.570 0.078 0.000 3.100 248 I HA 0.784 4.953 4.170 -0.001 0.000 0.312 248 I C -0.142 176.046 176.117 0.118 0.000 1.063 248 I CA -0.475 60.867 61.300 0.069 0.000 1.031 248 I CB 2.402 40.259 38.000 -0.239 0.000 1.243 248 I HN 0.383 nan 8.210 nan 0.000 0.483 249 T N 4.063 118.729 114.554 0.187 0.000 2.792 249 T HA 0.570 4.919 4.350 -0.001 0.000 0.280 249 T C -0.353 174.449 174.700 0.169 0.000 0.990 249 T CA -0.306 61.896 62.100 0.169 0.000 0.960 249 T CB 1.204 70.172 68.868 0.166 0.000 0.939 249 T HN 0.287 nan 8.240 nan 0.000 0.439 250 I N 3.114 123.750 120.570 0.110 0.000 2.339 250 I HA 0.506 4.675 4.170 -0.001 0.000 0.290 250 I C 0.923 177.090 176.117 0.083 0.000 0.994 250 I CA -0.406 60.937 61.300 0.072 0.000 1.191 250 I CB 0.713 38.724 38.000 0.018 0.000 1.343 250 I HN 0.787 nan 8.210 nan 0.000 0.458 251 G N 5.255 114.088 108.800 0.055 0.000 3.157 251 G HA2 0.013 3.972 3.960 -0.001 0.000 0.206 251 G HA3 0.013 3.972 3.960 -0.001 0.000 0.206 251 G C 0.801 175.692 174.900 -0.015 0.000 1.903 251 G CA 0.076 45.211 45.100 0.058 0.000 0.771 251 G HN 0.562 nan 8.290 nan 0.000 0.750 252 N N 1.063 119.691 118.700 -0.120 0.000 2.520 252 N HA -0.032 4.707 4.740 -0.001 0.000 0.185 252 N C 1.410 176.465 175.510 -0.760 0.000 1.068 252 N CA 1.473 54.202 53.050 -0.534 0.000 0.911 252 N CB -0.273 37.984 38.487 -0.384 0.000 0.961 252 N HN 0.461 nan 8.380 nan 0.000 0.446 253 E N 0.741 120.727 120.200 -0.357 0.000 2.204 253 E HA -0.074 4.275 4.350 -0.001 0.000 0.195 253 E C 1.844 178.286 176.600 -0.262 0.000 0.990 253 E CA 0.824 57.052 56.400 -0.286 0.000 0.821 253 E CB -0.149 29.449 29.700 -0.170 0.000 0.750 253 E HN 0.448 nan 8.360 nan 0.000 0.477 254 R N -0.159 120.219 120.500 -0.204 0.000 2.113 254 R HA -0.194 4.146 4.340 -0.001 0.000 0.244 254 R C 2.012 178.184 176.300 -0.214 0.000 1.142 254 R CA 2.020 58.075 56.100 -0.076 0.000 0.953 254 R CB -0.496 29.911 30.300 0.178 0.000 0.860 254 R HN 0.423 nan 8.270 nan 0.000 0.438 255 F N -1.535 118.221 119.950 -0.323 0.000 2.717 255 F HA 0.363 4.889 4.527 -0.002 0.000 0.297 255 F C 1.768 177.569 175.800 0.001 0.000 1.113 255 F CA -0.556 57.223 58.000 -0.368 0.000 1.319 255 F CB -0.128 38.495 39.000 -0.628 0.000 1.097 255 F HN -0.318 nan 8.300 nan 0.000 0.595 256 R N 0.359 120.719 120.500 -0.234 0.000 2.096 256 R HA -0.124 4.215 4.340 -0.001 0.000 0.235 256 R C 2.393 178.830 176.300 0.228 0.000 1.127 256 R CA 1.482 57.669 56.100 0.145 0.000 0.968 256 R CB -1.114 29.195 30.300 0.015 0.000 0.861 256 R HN 0.580 nan 8.270 nan 0.000 0.440 257 C N 1.803 121.155 119.300 0.087 0.000 2.418 257 C HA -0.029 4.430 4.460 -0.001 0.000 0.280 257 C C -0.547 174.449 174.990 0.009 0.000 1.223 257 C CA 0.907 60.021 59.018 0.161 0.000 1.736 257 C CB -1.014 26.751 27.740 0.042 0.000 2.056 257 C HN 0.307 nan 8.230 nan 0.000 0.459 258 P HA 0.003 nan 4.420 nan 0.000 0.241 258 P C 1.015 178.219 177.300 -0.160 0.000 1.191 258 P CA 1.270 64.126 63.100 -0.406 0.000 0.771 258 P CB -0.302 30.792 31.700 -1.011 0.000 0.929 259 E N 0.580 120.736 120.200 -0.073 0.000 2.204 259 E HA -0.125 4.224 4.350 -0.001 0.000 0.195 259 E C 1.622 178.022 176.600 -0.333 0.000 0.990 259 E CA 1.489 57.799 56.400 -0.149 0.000 0.821 259 E CB -1.226 28.287 29.700 -0.313 0.000 0.750 259 E HN 0.074 nan 8.360 nan 0.000 0.477 260 T N 0.795 115.173 114.554 -0.294 0.000 2.778 260 T HA -0.157 4.192 4.350 -0.001 0.000 0.269 260 T C 1.675 176.169 174.700 -0.344 0.000 1.050 260 T CA 1.275 63.130 62.100 -0.408 0.000 1.137 260 T CB -0.237 68.433 68.868 -0.330 0.000 0.860 260 T HN 0.184 nan 8.240 nan 0.000 0.468 261 L N -0.503 120.549 121.223 -0.286 0.000 2.079 261 L HA -0.070 4.269 4.340 -0.001 0.000 0.210 261 L C 2.086 178.654 176.870 -0.504 0.000 1.081 261 L CA 1.438 56.047 54.840 -0.384 0.000 0.752 261 L CB -0.531 41.255 42.059 -0.455 0.000 0.896 261 L HN 0.264 nan 8.230 nan 0.000 0.433 262 F N -0.989 118.818 119.950 -0.238 0.000 2.473 262 F HA 0.033 4.559 4.527 -0.001 0.000 0.294 262 F C 1.229 176.888 175.800 -0.234 0.000 1.103 262 F CA 0.391 58.273 58.000 -0.198 0.000 1.442 262 F CB 0.130 38.923 39.000 -0.344 0.000 1.097 262 F HN 0.012 nan 8.300 nan 0.000 0.547 263 Q N 0.412 120.002 119.800 -0.349 0.000 2.907 263 Q HA 0.192 4.531 4.340 -0.001 0.000 0.262 263 Q C -2.107 173.580 176.000 -0.522 0.000 0.997 263 Q CA -1.556 53.923 55.803 -0.540 0.000 0.797 263 Q CB 1.163 29.227 28.738 -1.124 0.000 1.228 263 Q HN 0.050 nan 8.270 nan 0.000 0.466 264 P HA -0.205 nan 4.420 nan 0.000 0.221 264 P C 1.446 178.662 177.300 -0.140 0.000 1.145 264 P CA 1.265 64.235 63.100 -0.217 0.000 0.795 264 P CB 0.224 31.829 31.700 -0.158 0.000 0.775 265 S N -1.556 114.087 115.700 -0.094 0.000 2.465 265 S HA -0.197 4.272 4.470 -0.001 0.000 0.241 265 S C 1.848 176.530 174.600 0.137 0.000 1.000 265 S CA 0.925 59.134 58.200 0.015 0.000 0.964 265 S CB -1.912 61.313 63.200 0.041 0.000 0.763 265 S HN 0.184 nan 8.310 nan 0.000 0.512 266 F N 1.830 121.672 119.950 -0.180 0.000 2.250 266 F HA 0.015 4.541 4.527 -0.002 0.000 0.301 266 F C 1.898 177.516 175.800 -0.303 0.000 1.077 266 F CA 0.904 58.754 58.000 -0.251 0.000 1.348 266 F CB -0.197 38.532 39.000 -0.451 0.000 1.040 266 F HN 0.372 nan 8.300 nan 0.000 0.509 267 I N -2.856 117.650 120.570 -0.108 0.000 3.877 267 I HA 0.517 4.686 4.170 -0.001 0.000 0.332 267 I C 0.986 177.086 176.117 -0.028 0.000 1.525 267 I CA 0.319 61.562 61.300 -0.095 0.000 1.146 267 I CB 0.139 38.047 38.000 -0.154 0.000 1.137 267 I HN 0.093 nan 8.210 nan 0.000 0.424 268 G N 1.787 110.585 108.800 -0.004 0.000 2.136 268 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.242 268 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.242 268 G C -0.049 174.842 174.900 -0.014 0.000 0.989 268 G CA 0.152 45.254 45.100 0.003 0.000 0.682 268 G HN 0.466 nan 8.290 nan 0.000 0.522 269 M N -0.061 119.519 119.600 -0.034 0.000 2.300 269 M HA 0.372 4.852 4.480 -0.001 0.000 0.348 269 M C 1.146 177.421 176.300 -0.042 0.000 1.151 269 M CA -0.442 54.831 55.300 -0.045 0.000 1.046 269 M CB 1.267 33.825 32.600 -0.070 0.000 1.647 269 M HN 0.172 nan 8.290 nan 0.000 0.451 270 E N 0.589 120.767 120.200 -0.035 0.000 2.481 270 E HA 0.033 4.382 4.350 -0.001 0.000 0.195 270 E C -0.034 176.539 176.600 -0.044 0.000 1.047 270 E CA 0.024 56.405 56.400 -0.032 0.000 0.867 270 E CB 0.312 29.999 29.700 -0.022 0.000 0.858 270 E HN 0.597 nan 8.360 nan 0.000 0.513 271 S N 1.276 116.940 115.700 -0.059 0.000 2.573 271 S HA 0.202 4.671 4.470 -0.001 0.000 0.277 271 S C 0.269 174.819 174.600 -0.082 0.000 1.346 271 S CA -0.433 57.725 58.200 -0.071 0.000 1.034 271 S CB 0.890 64.039 63.200 -0.085 0.000 0.879 271 S HN 0.306 nan 8.310 nan 0.000 0.528 272 A N 1.987 124.755 122.820 -0.087 0.000 2.483 272 A HA 0.521 4.840 4.320 -0.001 0.000 0.238 272 A C 0.962 178.466 177.584 -0.133 0.000 1.070 272 A CA 0.023 51.993 52.037 -0.112 0.000 0.770 272 A CB -0.371 18.559 19.000 -0.117 0.000 1.008 272 A HN 0.905 nan 8.150 nan 0.000 0.497 273 G N -0.036 108.682 108.800 -0.137 0.000 2.621 273 G HA2 0.391 4.350 3.960 -0.001 0.000 0.271 273 G HA3 0.391 4.350 3.960 -0.001 0.000 0.271 273 G C 1.049 175.863 174.900 -0.142 0.000 1.236 273 G CA -0.063 44.973 45.100 -0.107 0.000 0.958 273 G HN 1.200 nan 8.290 nan 0.000 0.512 274 I N -1.699 118.757 120.570 -0.190 0.000 2.454 274 I HA -0.174 3.995 4.170 -0.001 0.000 0.254 274 I C 2.272 178.367 176.117 -0.036 0.000 1.156 274 I CA 1.732 62.914 61.300 -0.198 0.000 1.433 274 I CB -0.586 37.206 38.000 -0.348 0.000 1.082 274 I HN 0.616 nan 8.210 nan 0.000 0.432 275 H N 1.559 120.584 119.070 -0.075 0.000 2.389 275 H HA -0.023 4.533 4.556 -0.001 0.000 0.299 275 H C 1.502 176.884 175.328 0.090 0.000 1.081 275 H CA 1.659 57.762 56.048 0.093 0.000 1.345 275 H CB -0.844 29.051 29.762 0.222 0.000 1.393 275 H HN 0.551 nan 8.280 nan 0.000 0.520 276 E N 0.610 120.520 120.200 -0.483 0.000 2.112 276 E HA -0.075 4.274 4.350 -0.001 0.000 0.190 276 E C 2.384 178.940 176.600 -0.074 0.000 0.979 276 E CA 1.412 57.642 56.400 -0.284 0.000 0.814 276 E CB 0.072 29.528 29.700 -0.406 0.000 0.762 276 E HN 0.712 nan 8.360 nan 0.000 0.460 277 T N -0.845 113.648 114.554 -0.102 0.000 2.821 277 T HA -0.124 4.225 4.350 -0.001 0.000 0.267 277 T C 2.102 176.784 174.700 -0.029 0.000 1.046 277 T CA 1.580 63.642 62.100 -0.063 0.000 1.139 277 T CB -0.602 68.216 68.868 -0.084 0.000 0.871 277 T HN -0.057 nan 8.240 nan 0.000 0.454 278 T N 0.890 115.444 114.554 0.001 0.000 2.674 278 T HA -0.088 4.261 4.350 -0.001 0.000 0.265 278 T C 1.487 176.206 174.700 0.031 0.000 1.039 278 T CA 1.616 63.730 62.100 0.023 0.000 1.150 278 T CB -0.701 68.208 68.868 0.068 0.000 0.864 278 T HN 0.517 nan 8.240 nan 0.000 0.427 279 Y N 2.337 122.618 120.300 -0.033 0.000 2.128 279 Y HA -0.164 4.385 4.550 -0.001 0.000 0.284 279 Y C 2.110 177.979 175.900 -0.052 0.000 1.154 279 Y CA 1.410 59.500 58.100 -0.018 0.000 1.149 279 Y CB -0.802 37.676 38.460 0.030 0.000 0.976 279 Y HN 0.283 nan 8.280 nan 0.000 0.505 280 N N -1.051 117.609 118.700 -0.068 0.000 2.223 280 N HA -0.209 4.530 4.740 -0.001 0.000 0.185 280 N C 2.053 177.462 175.510 -0.169 0.000 1.016 280 N CA 1.051 54.015 53.050 -0.144 0.000 0.863 280 N CB -0.297 38.163 38.487 -0.045 0.000 0.983 280 N HN 0.291 nan 8.380 nan 0.000 0.429 281 S N 1.017 116.634 115.700 -0.138 0.000 2.355 281 S HA -0.024 4.446 4.470 -0.001 0.000 0.222 281 S C 1.897 176.384 174.600 -0.188 0.000 1.031 281 S CA 0.703 58.821 58.200 -0.138 0.000 0.993 281 S CB -0.193 62.944 63.200 -0.105 0.000 0.859 281 S HN 0.199 nan 8.310 nan 0.000 0.453 282 I N 1.559 121.983 120.570 -0.245 0.000 2.208 282 I HA -0.204 3.966 4.170 -0.001 0.000 0.245 282 I C 2.472 178.415 176.117 -0.289 0.000 1.097 282 I CA 1.148 62.256 61.300 -0.320 0.000 1.363 282 I CB -0.324 37.355 38.000 -0.536 0.000 1.051 282 I HN 0.354 nan 8.210 nan 0.000 0.413 283 M N 0.302 119.698 119.600 -0.339 0.000 2.279 283 M HA -0.177 4.302 4.480 -0.001 0.000 0.264 283 M C 2.039 178.248 176.300 -0.151 0.000 1.062 283 M CA 1.616 56.750 55.300 -0.276 0.000 1.099 283 M CB -0.960 31.426 32.600 -0.356 0.000 1.394 283 M HN 0.222 nan 8.290 nan 0.000 0.426 284 K N -0.624 119.699 120.400 -0.127 0.000 2.366 284 K HA 0.022 4.341 4.320 -0.001 0.000 0.198 284 K C 0.616 177.230 176.600 0.023 0.000 1.044 284 K CA 0.194 56.457 56.287 -0.039 0.000 0.973 284 K CB -0.030 32.448 32.500 -0.037 0.000 0.767 284 K HN 0.320 nan 8.250 nan 0.000 0.475 285 C N 2.156 121.432 119.300 -0.041 0.000 2.466 285 C HA 0.137 4.596 4.460 -0.001 0.000 0.379 285 C C 0.712 175.690 174.990 -0.021 0.000 1.251 285 C CA -1.439 57.579 59.018 0.001 0.000 2.263 285 C CB 0.444 28.137 27.740 -0.079 0.000 2.511 285 C HN 0.405 nan 8.230 nan 0.000 0.573 286 D N 0.830 121.221 120.400 -0.014 0.000 2.752 286 D HA -0.111 4.528 4.640 -0.001 0.000 0.225 286 D C 0.851 177.106 176.300 -0.075 0.000 1.104 286 D CA 0.371 54.333 54.000 -0.064 0.000 0.832 286 D CB 0.340 41.071 40.800 -0.115 0.000 1.161 286 D HN 0.545 nan 8.370 nan 0.000 0.505 287 I N 3.390 123.928 120.570 -0.053 0.000 2.423 287 I HA -0.279 3.890 4.170 -0.001 0.000 0.254 287 I C 1.456 177.550 176.117 -0.039 0.000 1.151 287 I CA 1.193 62.472 61.300 -0.035 0.000 1.421 287 I CB 0.089 38.079 38.000 -0.017 0.000 1.079 287 I HN 0.369 nan 8.210 nan 0.000 0.431 288 D N 0.617 120.977 120.400 -0.066 0.000 2.228 288 D HA -0.187 4.452 4.640 -0.001 0.000 0.203 288 D C 1.888 178.140 176.300 -0.079 0.000 0.988 288 D CA 2.061 56.019 54.000 -0.069 0.000 0.864 288 D CB -0.171 40.568 40.800 -0.101 0.000 0.928 288 D HN 0.677 nan 8.370 nan 0.000 0.469 289 I N -3.492 117.005 120.570 -0.122 0.000 4.154 289 I HA 0.257 4.426 4.170 -0.001 0.000 0.334 289 I C 1.830 177.920 176.117 -0.045 0.000 1.371 289 I CA -0.394 60.837 61.300 -0.115 0.000 1.110 289 I CB 0.430 38.257 38.000 -0.288 0.000 1.085 289 I HN -0.296 nan 8.210 nan 0.000 0.398 290 R N 2.015 122.497 120.500 -0.030 0.000 2.091 290 R HA -0.098 4.241 4.340 -0.001 0.000 0.238 290 R C 1.998 178.368 176.300 0.116 0.000 1.136 290 R CA 1.773 57.867 56.100 -0.011 0.000 0.959 290 R CB -0.120 30.203 30.300 0.040 0.000 0.856 290 R HN 0.408 nan 8.270 nan 0.000 0.437 291 K N 0.093 120.587 120.400 0.156 0.000 2.103 291 K HA -0.156 4.163 4.320 -0.001 0.000 0.207 291 K C 1.539 178.237 176.600 0.164 0.000 1.048 291 K CA 1.549 57.954 56.287 0.196 0.000 0.930 291 K CB -0.019 32.552 32.500 0.117 0.000 0.716 291 K HN 0.196 nan 8.250 nan 0.000 0.444 292 D N 0.763 121.228 120.400 0.108 0.000 2.149 292 D HA -0.090 4.550 4.640 -0.001 0.000 0.201 292 D C 1.963 178.316 176.300 0.088 0.000 0.972 292 D CA 0.839 54.900 54.000 0.102 0.000 0.835 292 D CB -0.040 40.828 40.800 0.113 0.000 0.966 292 D HN 0.146 nan 8.370 nan 0.000 0.476 293 L N -0.205 121.043 121.223 0.042 0.000 2.027 293 L HA -0.193 4.146 4.340 -0.001 0.000 0.206 293 L C 2.454 179.329 176.870 0.010 0.000 1.074 293 L CA 1.006 55.836 54.840 -0.017 0.000 0.745 293 L CB -0.625 41.358 42.059 -0.126 0.000 0.898 293 L HN 0.018 nan 8.230 nan 0.000 0.433 294 Y N 0.303 120.630 120.300 0.044 0.000 2.256 294 Y HA -0.219 4.330 4.550 -0.001 0.000 0.288 294 Y C 2.464 178.395 175.900 0.052 0.000 1.155 294 Y CA 1.158 59.291 58.100 0.055 0.000 1.203 294 Y CB -0.509 37.985 38.460 0.057 0.000 0.980 294 Y HN 0.144 nan 8.280 nan 0.000 0.530 295 A N -1.033 121.913 122.820 0.209 0.000 2.307 295 A HA 0.120 4.439 4.320 -0.001 0.000 0.218 295 A C 0.649 178.292 177.584 0.098 0.000 1.228 295 A CA 0.229 52.346 52.037 0.133 0.000 0.857 295 A CB -0.190 18.874 19.000 0.106 0.000 0.897 295 A HN 0.351 nan 8.150 nan 0.000 0.495 296 N N 0.748 119.504 118.700 0.093 0.000 2.636 296 N HA 0.080 4.819 4.740 -0.001 0.000 0.287 296 N C -1.529 174.017 175.510 0.059 0.000 1.817 296 N CA -0.165 52.925 53.050 0.068 0.000 0.842 296 N CB 0.308 38.831 38.487 0.061 0.000 1.353 296 N HN 0.298 nan 8.380 nan 0.000 0.500 297 N N 0.307 119.049 118.700 0.070 0.000 2.406 297 N HA 0.219 4.958 4.740 -0.001 0.000 0.251 297 N C -0.563 174.981 175.510 0.056 0.000 1.069 297 N CA 0.043 53.131 53.050 0.062 0.000 0.947 297 N CB 1.476 40.014 38.487 0.085 0.000 1.111 297 N HN -0.045 nan 8.380 nan 0.000 0.497 298 V N 3.794 123.735 119.914 0.045 0.000 2.417 298 V HA 0.336 4.456 4.120 -0.001 0.000 0.291 298 V C 0.197 176.316 176.094 0.041 0.000 1.024 298 V CA -0.641 61.684 62.300 0.042 0.000 0.861 298 V CB 1.298 33.144 31.823 0.037 0.000 0.985 298 V HN 0.639 nan 8.190 nan 0.000 0.436 299 M N 4.449 124.075 119.600 0.043 0.000 2.216 299 M HA 0.541 5.021 4.480 -0.001 0.000 0.356 299 M C 0.078 176.397 176.300 0.031 0.000 1.205 299 M CA 0.158 55.482 55.300 0.040 0.000 1.122 299 M CB 1.666 34.295 32.600 0.049 0.000 1.571 299 M HN 0.819 nan 8.290 nan 0.000 0.464 300 S N 1.502 117.217 115.700 0.025 0.000 2.579 300 S HA 0.955 5.424 4.470 -0.001 0.000 0.272 300 S C -0.414 174.190 174.600 0.007 0.000 1.141 300 S CA -0.175 58.037 58.200 0.020 0.000 0.843 300 S CB 1.998 65.218 63.200 0.032 0.000 1.122 300 S HN 1.330 nan 8.310 nan 0.000 0.468 301 G N 0.191 108.986 108.800 -0.009 0.000 2.690 301 G HA2 0.296 4.255 3.960 -0.001 0.000 0.686 301 G HA3 0.296 4.255 3.960 -0.001 0.000 0.686 301 G C 0.702 175.560 174.900 -0.070 0.000 1.277 301 G CA -0.093 44.990 45.100 -0.028 0.000 0.799 301 G HN 1.811 nan 8.290 nan 0.000 0.613 302 G N -0.974 107.768 108.800 -0.097 0.000 2.422 302 G HA2 0.043 4.003 3.960 -0.001 0.000 0.218 302 G HA3 0.043 4.003 3.960 -0.001 0.000 0.218 302 G C 1.673 176.487 174.900 -0.144 0.000 1.146 302 G CA 2.228 47.239 45.100 -0.148 0.000 0.769 302 G HN 1.341 nan 8.290 nan 0.000 0.547 303 T N 0.690 115.204 114.554 -0.067 0.000 3.148 303 T HA 0.014 4.363 4.350 -0.001 0.000 0.253 303 T C 2.396 177.147 174.700 0.084 0.000 1.134 303 T CA 1.396 63.503 62.100 0.012 0.000 1.051 303 T CB -0.148 68.761 68.868 0.067 0.000 0.959 303 T HN 0.537 nan 8.240 nan 0.000 0.525 304 T N -0.653 113.910 114.554 0.015 0.000 3.129 304 T HA 0.171 4.520 4.350 -0.001 0.000 0.251 304 T C 1.713 176.422 174.700 0.016 0.000 1.117 304 T CA -0.087 62.048 62.100 0.059 0.000 1.034 304 T CB -0.291 68.600 68.868 0.038 0.000 0.968 304 T HN 0.091 nan 8.240 nan 0.000 0.526 305 M N 0.653 120.170 119.600 -0.138 0.000 2.557 305 M HA 0.193 4.672 4.480 -0.001 0.000 0.259 305 M C -0.321 175.883 176.300 -0.160 0.000 1.086 305 M CA 0.099 55.291 55.300 -0.180 0.000 1.096 305 M CB -1.049 31.397 32.600 -0.257 0.000 1.424 305 M HN 0.324 nan 8.290 nan 0.000 0.488 306 Y N 1.797 122.131 120.300 0.055 0.000 2.721 306 Y HA 0.060 4.609 4.550 -0.001 0.000 0.329 306 Y C -1.666 174.300 175.900 0.111 0.000 1.211 306 Y CA -2.017 56.141 58.100 0.096 0.000 1.512 306 Y CB -0.914 37.618 38.460 0.121 0.000 1.249 306 Y HN 0.100 nan 8.280 nan 0.000 0.549 307 P HA 0.018 nan 4.420 nan 0.000 0.264 307 P C 0.906 178.353 177.300 0.245 0.000 1.183 307 P CA 1.558 64.774 63.100 0.194 0.000 0.763 307 P CB 0.563 32.354 31.700 0.152 0.000 0.807 308 G N 2.629 111.528 108.800 0.164 0.000 2.225 308 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.254 308 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.254 308 G C 0.933 175.920 174.900 0.144 0.000 0.988 308 G CA 0.220 45.408 45.100 0.147 0.000 0.625 308 G HN 0.559 nan 8.290 nan 0.000 0.527 309 I N 1.003 121.689 120.570 0.194 0.000 2.286 309 I HA 0.063 4.232 4.170 -0.001 0.000 0.248 309 I C 2.906 179.133 176.117 0.184 0.000 1.115 309 I CA 2.164 63.601 61.300 0.229 0.000 1.392 309 I CB -0.204 37.963 38.000 0.278 0.000 1.065 309 I HN 0.368 nan 8.210 nan 0.000 0.418 310 A N 0.120 123.019 122.820 0.132 0.000 1.898 310 A HA -0.227 4.092 4.320 -0.001 0.000 0.216 310 A C 1.912 179.547 177.584 0.084 0.000 1.181 310 A CA 1.929 54.029 52.037 0.106 0.000 0.620 310 A CB -0.647 18.401 19.000 0.081 0.000 0.819 310 A HN 0.414 nan 8.150 nan 0.000 0.442 311 D N -0.644 119.793 120.400 0.061 0.000 2.123 311 D HA -0.154 4.485 4.640 -0.001 0.000 0.196 311 D C 2.116 178.418 176.300 0.003 0.000 0.992 311 D CA 1.510 55.528 54.000 0.029 0.000 0.833 311 D CB -0.228 40.583 40.800 0.018 0.000 0.954 311 D HN 0.356 nan 8.370 nan 0.000 0.455 312 R N 0.238 120.729 120.500 -0.016 0.000 2.075 312 R HA -0.049 4.290 4.340 -0.001 0.000 0.232 312 R C 2.041 178.310 176.300 -0.052 0.000 1.126 312 R CA 1.064 57.085 56.100 -0.131 0.000 0.963 312 R CB -0.684 29.437 30.300 -0.299 0.000 0.858 312 R HN 0.077 nan 8.270 nan 0.000 0.435 313 M N 0.442 120.116 119.600 0.123 0.000 2.108 313 M HA -0.139 4.340 4.480 -0.001 0.000 0.261 313 M C 2.090 178.468 176.300 0.130 0.000 1.066 313 M CA 1.988 57.413 55.300 0.208 0.000 1.107 313 M CB -0.519 32.216 32.600 0.226 0.000 1.356 313 M HN 0.266 nan 8.290 nan 0.000 0.406 314 Q N 0.305 120.157 119.800 0.088 0.000 2.061 314 Q HA -0.243 4.096 4.340 -0.001 0.000 0.204 314 Q C 2.092 178.116 176.000 0.040 0.000 0.984 314 Q CA 2.499 58.342 55.803 0.067 0.000 0.846 314 Q CB -0.395 28.372 28.738 0.048 0.000 0.902 314 Q HN 0.629 nan 8.270 nan 0.000 0.421 315 K N -0.635 119.769 120.400 0.007 0.000 2.025 315 K HA -0.157 4.162 4.320 -0.001 0.000 0.207 315 K C 1.831 178.421 176.600 -0.017 0.000 1.049 315 K CA 1.429 57.703 56.287 -0.022 0.000 0.933 315 K CB 0.019 32.481 32.500 -0.062 0.000 0.714 315 K HN 0.191 nan 8.250 nan 0.000 0.438 316 E N 0.811 121.006 120.200 -0.009 0.000 2.072 316 E HA -0.147 4.202 4.350 -0.001 0.000 0.191 316 E C 2.070 178.725 176.600 0.091 0.000 0.985 316 E CA 0.771 57.186 56.400 0.025 0.000 0.801 316 E CB -0.067 29.645 29.700 0.020 0.000 0.750 316 E HN 0.345 nan 8.360 nan 0.000 0.452 317 I N 1.350 121.997 120.570 0.128 0.000 2.315 317 I HA -0.162 4.007 4.170 -0.001 0.000 0.248 317 I C 2.209 178.367 176.117 0.068 0.000 1.117 317 I CA 1.077 62.468 61.300 0.153 0.000 1.404 317 I CB -1.630 36.515 38.000 0.242 0.000 1.071 317 I HN 0.044 nan 8.210 nan 0.000 0.419 318 T N 1.672 116.245 114.554 0.032 0.000 2.699 318 T HA -0.193 4.156 4.350 -0.001 0.000 0.268 318 T C 2.052 176.728 174.700 -0.041 0.000 1.036 318 T CA 1.800 63.889 62.100 -0.019 0.000 1.147 318 T CB -0.324 68.534 68.868 -0.017 0.000 0.862 318 T HN 0.475 nan 8.240 nan 0.000 0.446 319 A N 0.710 123.509 122.820 -0.035 0.000 1.933 319 A HA 0.052 4.371 4.320 -0.001 0.000 0.218 319 A C 2.269 179.795 177.584 -0.097 0.000 1.175 319 A CA 1.153 53.160 52.037 -0.051 0.000 0.628 319 A CB -0.654 18.325 19.000 -0.035 0.000 0.814 319 A HN 0.493 nan 8.150 nan 0.000 0.444 320 L N -1.160 119.970 121.223 -0.156 0.000 2.209 320 L HA 0.136 4.475 4.340 -0.001 0.000 0.207 320 L C 1.567 178.235 176.870 -0.336 0.000 1.094 320 L CA 0.301 54.903 54.840 -0.397 0.000 0.790 320 L CB -0.320 41.307 42.059 -0.719 0.000 0.932 320 L HN 0.398 nan 8.230 nan 0.000 0.447 321 A N -0.183 122.574 122.820 -0.105 0.000 2.286 321 A HA 0.516 4.835 4.320 -0.001 0.000 0.286 321 A C -2.230 175.330 177.584 -0.039 0.000 1.097 321 A CA -1.353 50.701 52.037 0.028 0.000 0.821 321 A CB -0.281 18.617 19.000 -0.170 0.000 1.076 321 A HN -0.073 nan 8.150 nan 0.000 0.490 322 P HA -0.006 nan 4.420 nan 0.000 0.264 322 P C 0.982 178.239 177.300 -0.071 0.000 1.179 322 P CA 0.707 63.789 63.100 -0.030 0.000 0.763 322 P CB 0.585 32.275 31.700 -0.015 0.000 0.806 323 S N 0.581 116.253 115.700 -0.046 0.000 2.442 323 S HA -0.153 4.317 4.470 -0.001 0.000 0.236 323 S C 1.630 176.198 174.600 -0.053 0.000 1.007 323 S CA 1.667 59.838 58.200 -0.047 0.000 0.965 323 S CB -1.059 62.123 63.200 -0.030 0.000 0.773 323 S HN 0.545 nan 8.310 nan 0.000 0.504 324 T N 0.476 114.999 114.554 -0.051 0.000 3.144 324 T HA 0.353 4.702 4.350 -0.001 0.000 0.249 324 T C 0.278 174.938 174.700 -0.068 0.000 1.089 324 T CA -0.413 61.660 62.100 -0.047 0.000 0.989 324 T CB -0.624 68.227 68.868 -0.029 0.000 0.992 324 T HN 0.383 nan 8.240 nan 0.000 0.540 325 M N 2.724 122.250 119.600 -0.123 0.000 2.200 325 M HA 0.403 4.882 4.480 -0.001 0.000 0.355 325 M C -0.196 176.019 176.300 -0.142 0.000 1.283 325 M CA -0.631 54.556 55.300 -0.188 0.000 1.124 325 M CB 0.838 33.169 32.600 -0.448 0.000 1.625 325 M HN -0.146 nan 8.290 nan 0.000 0.463 326 K N 5.604 125.958 120.400 -0.075 0.000 2.316 326 K HA 0.472 4.791 4.320 -0.001 0.000 0.289 326 K C -1.624 174.981 176.600 0.008 0.000 1.070 326 K CA 0.351 56.625 56.287 -0.022 0.000 0.928 326 K CB -0.228 32.279 32.500 0.012 0.000 1.039 326 K HN 0.747 nan 8.250 nan 0.000 0.480 327 I N 4.076 124.655 120.570 0.016 0.000 2.465 327 I HA 0.386 4.555 4.170 -0.001 0.000 0.291 327 I C -0.422 175.744 176.117 0.082 0.000 1.014 327 I CA -0.801 60.545 61.300 0.077 0.000 1.093 327 I CB 1.973 40.003 38.000 0.050 0.000 1.267 327 I HN 0.519 nan 8.210 nan 0.000 0.431 328 K N 6.741 127.205 120.400 0.107 0.000 2.501 328 K HA 0.590 4.910 4.320 -0.001 0.000 0.252 328 K C -1.719 174.934 176.600 0.089 0.000 0.934 328 K CA -0.619 55.717 56.287 0.082 0.000 0.797 328 K CB 1.859 34.400 32.500 0.068 0.000 1.270 328 K HN 0.412 nan 8.250 nan 0.000 0.431 329 I N 5.282 125.898 120.570 0.077 0.000 2.362 329 I HA 0.352 4.521 4.170 -0.001 0.000 0.289 329 I C -0.446 175.708 176.117 0.062 0.000 0.994 329 I CA -0.902 60.444 61.300 0.078 0.000 1.158 329 I CB 1.075 39.128 38.000 0.087 0.000 1.315 329 I HN 0.532 nan 8.210 nan 0.000 0.451 330 I N 5.321 125.924 120.570 0.056 0.000 2.362 330 I HA 0.551 4.720 4.170 -0.001 0.000 0.289 330 I C 0.377 176.521 176.117 0.044 0.000 0.994 330 I CA -0.131 61.195 61.300 0.045 0.000 1.158 330 I CB 1.850 39.873 38.000 0.037 0.000 1.315 330 I HN 0.685 nan 8.210 nan 0.000 0.451 331 A N 7.542 130.386 122.820 0.041 0.000 2.893 331 A HA 0.728 5.047 4.320 -0.001 0.000 0.333 331 A C -2.566 175.035 177.584 0.029 0.000 1.152 331 A CA -1.363 50.697 52.037 0.039 0.000 0.782 331 A CB -0.310 18.720 19.000 0.049 0.000 1.108 331 A HN 0.425 nan 8.150 nan 0.000 0.469 332 P HA 0.144 nan 4.420 nan 0.000 0.266 332 P C -1.897 175.414 177.300 0.017 0.000 1.195 332 P CA -0.817 62.295 63.100 0.021 0.000 0.768 332 P CB 0.583 32.297 31.700 0.024 0.000 0.838 333 P HA -0.176 nan 4.420 nan 0.000 0.218 333 P C 0.748 178.053 177.300 0.008 0.000 1.148 333 P CA 1.477 64.583 63.100 0.011 0.000 0.822 333 P CB -0.102 31.607 31.700 0.015 0.000 0.784 334 E N 0.237 120.452 120.200 0.025 0.000 2.370 334 E HA -0.005 4.344 4.350 -0.001 0.000 0.194 334 E C 1.283 177.904 176.600 0.035 0.000 1.057 334 E CA -0.098 56.328 56.400 0.044 0.000 1.011 334 E CB -0.604 29.145 29.700 0.083 0.000 1.132 334 E HN 0.425 nan 8.360 nan 0.000 0.450 335 R N 1.138 121.637 120.500 -0.002 0.000 2.235 335 R HA 0.028 4.367 4.340 -0.001 0.000 0.213 335 R C 1.951 178.221 176.300 -0.050 0.000 1.059 335 R CA 0.566 56.664 56.100 -0.004 0.000 0.997 335 R CB -0.318 29.981 30.300 -0.002 0.000 0.884 335 R HN -0.020 nan 8.270 nan 0.000 0.462 336 K N 0.543 120.846 120.400 -0.161 0.000 2.152 336 K HA -0.167 4.152 4.320 -0.001 0.000 0.206 336 K C 0.125 176.531 176.600 -0.323 0.000 1.048 336 K CA 1.376 57.460 56.287 -0.339 0.000 0.933 336 K CB 0.061 32.192 32.500 -0.615 0.000 0.721 336 K HN 0.329 nan 8.250 nan 0.000 0.447 337 Y N -0.399 119.924 120.300 0.038 0.000 2.706 337 Y HA 0.140 4.689 4.550 -0.001 0.000 0.255 337 Y C 1.589 177.575 175.900 0.142 0.000 1.163 337 Y CA -0.284 57.868 58.100 0.086 0.000 1.174 337 Y CB 0.360 38.861 38.460 0.067 0.000 1.200 337 Y HN 0.083 nan 8.280 nan 0.000 0.544 338 S N -1.945 113.874 115.700 0.199 0.000 2.423 338 S HA -0.125 4.344 4.470 -0.001 0.000 0.231 338 S C 1.849 176.536 174.600 0.146 0.000 1.014 338 S CA 1.128 59.423 58.200 0.158 0.000 0.965 338 S CB -0.803 62.452 63.200 0.092 0.000 0.785 338 S HN 0.194 nan 8.310 nan 0.000 0.495 339 V N 0.551 120.555 119.914 0.149 0.000 2.261 339 V HA -0.161 3.958 4.120 -0.001 0.000 0.246 339 V C 2.166 178.319 176.094 0.099 0.000 1.047 339 V CA 2.062 64.426 62.300 0.105 0.000 1.015 339 V CB -1.063 30.821 31.823 0.102 0.000 0.642 339 V HN 0.741 nan 8.190 nan 0.000 0.446 340 W N 0.437 121.764 121.300 0.044 0.000 2.335 340 W HA -0.214 4.445 4.660 -0.002 0.000 0.311 340 W C 2.256 178.775 176.519 -0.001 0.000 1.213 340 W CA 2.038 59.388 57.345 0.009 0.000 1.274 340 W CB -0.212 29.241 29.460 -0.012 0.000 1.148 340 W HN 0.185 nan 8.180 nan 0.000 0.498 341 I N 0.321 121.060 120.570 0.281 0.000 2.226 341 I HA -0.228 3.941 4.170 -0.001 0.000 0.245 341 I C 2.670 178.752 176.117 -0.059 0.000 1.100 341 I CA 1.597 62.992 61.300 0.159 0.000 1.374 341 I CB -1.272 36.874 38.000 0.243 0.000 1.057 341 I HN 0.172 nan 8.210 nan 0.000 0.413 342 G N 0.405 109.194 108.800 -0.018 0.000 2.418 342 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.217 342 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.217 342 G C 1.725 176.506 174.900 -0.198 0.000 1.158 342 G CA 0.840 45.948 45.100 0.014 0.000 0.771 342 G HN 0.503 nan 8.290 nan 0.000 0.545 343 G N 0.335 108.928 108.800 -0.344 0.000 2.418 343 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.217 343 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.217 343 G C 2.088 176.632 174.900 -0.593 0.000 1.158 343 G CA 1.575 46.371 45.100 -0.508 0.000 0.771 343 G HN 0.504 nan 8.290 nan 0.000 0.545 344 S N 0.157 115.428 115.700 -0.715 0.000 2.368 344 S HA -0.072 4.397 4.470 -0.001 0.000 0.225 344 S C 2.418 176.835 174.600 -0.305 0.000 1.030 344 S CA 1.205 59.045 58.200 -0.600 0.000 0.999 344 S CB -0.277 62.489 63.200 -0.724 0.000 0.844 344 S HN 0.365 nan 8.310 nan 0.000 0.459 345 I N 0.818 121.259 120.570 -0.215 0.000 2.202 345 I HA -0.131 4.038 4.170 -0.001 0.000 0.242 345 I C 2.368 178.371 176.117 -0.190 0.000 1.091 345 I CA 0.958 62.197 61.300 -0.101 0.000 1.368 345 I CB -0.375 37.641 38.000 0.026 0.000 1.058 345 I HN 0.323 nan 8.210 nan 0.000 0.410 346 L N 1.265 122.258 121.223 -0.383 0.000 2.012 346 L HA -0.159 4.180 4.340 -0.001 0.000 0.210 346 L C 2.463 178.708 176.870 -1.042 0.000 1.073 346 L CA 2.182 56.519 54.840 -0.838 0.000 0.748 346 L CB -0.706 40.574 42.059 -1.299 0.000 0.891 346 L HN 0.198 nan 8.230 nan 0.000 0.431 347 A N -2.110 120.195 122.820 -0.859 0.000 2.121 347 A HA -0.082 4.237 4.320 -0.001 0.000 0.218 347 A C 2.275 179.809 177.584 -0.084 0.000 1.154 347 A CA 1.569 53.280 52.037 -0.543 0.000 0.679 347 A CB -0.533 18.347 19.000 -0.199 0.000 0.795 347 A HN 0.515 nan 8.150 nan 0.000 0.458 348 S N -0.658 114.966 115.700 -0.126 0.000 2.503 348 S HA 0.269 4.738 4.470 -0.001 0.000 0.217 348 S C 0.564 175.170 174.600 0.011 0.000 0.999 348 S CA -0.343 57.855 58.200 -0.003 0.000 0.914 348 S CB -0.189 63.000 63.200 -0.017 0.000 0.782 348 S HN 0.482 nan 8.310 nan 0.000 0.520 349 L N 1.470 122.668 121.223 -0.041 0.000 2.456 349 L HA 0.160 4.499 4.340 -0.001 0.000 0.272 349 L C 1.724 178.634 176.870 0.066 0.000 1.189 349 L CA -0.241 54.603 54.840 0.007 0.000 0.846 349 L CB 0.495 42.541 42.059 -0.022 0.000 1.111 349 L HN 0.143 nan 8.230 nan 0.000 0.475 350 S N 0.897 116.632 115.700 0.058 0.000 2.368 350 S HA -0.172 4.297 4.470 -0.001 0.000 0.225 350 S C 1.830 176.469 174.600 0.066 0.000 1.030 350 S CA 2.007 60.246 58.200 0.065 0.000 0.999 350 S CB -0.128 63.101 63.200 0.048 0.000 0.844 350 S HN 0.933 nan 8.310 nan 0.000 0.459 351 T N -1.035 113.555 114.554 0.059 0.000 2.929 351 T HA -0.063 4.286 4.350 -0.001 0.000 0.271 351 T C 1.418 176.142 174.700 0.041 0.000 1.085 351 T CA 0.968 63.100 62.100 0.053 0.000 1.125 351 T CB -0.589 68.319 68.868 0.066 0.000 0.874 351 T HN 0.426 nan 8.240 nan 0.000 0.494 352 F N 2.010 121.867 119.950 -0.155 0.000 2.615 352 F HA 0.155 4.681 4.527 -0.001 0.000 0.297 352 F C 2.240 177.866 175.800 -0.289 0.000 1.124 352 F CA 0.189 57.997 58.000 -0.320 0.000 1.451 352 F CB -0.251 38.437 39.000 -0.519 0.000 1.103 352 F HN -0.021 nan 8.300 nan 0.000 0.569 353 Q N 0.660 120.419 119.800 -0.069 0.000 2.224 353 Q HA -0.228 4.111 4.340 -0.001 0.000 0.203 353 Q C 2.130 178.136 176.000 0.011 0.000 0.970 353 Q CA 1.628 57.478 55.803 0.078 0.000 0.865 353 Q CB -0.884 27.963 28.738 0.183 0.000 0.922 353 Q HN 0.702 nan 8.270 nan 0.000 0.445 354 Q N -0.784 118.966 119.800 -0.083 0.000 2.437 354 Q HA -0.033 4.306 4.340 -0.001 0.000 0.210 354 Q C 1.546 177.458 176.000 -0.146 0.000 0.972 354 Q CA 0.793 56.557 55.803 -0.066 0.000 0.903 354 Q CB -0.057 28.659 28.738 -0.036 0.000 0.967 354 Q HN 0.313 nan 8.270 nan 0.000 0.486 355 M N -0.777 118.559 119.600 -0.440 0.000 2.501 355 M HA 0.113 4.592 4.480 -0.001 0.000 0.261 355 M C -0.118 175.933 176.300 -0.415 0.000 1.129 355 M CA 0.046 55.030 55.300 -0.527 0.000 1.126 355 M CB -0.185 31.751 32.600 -1.108 0.000 1.359 355 M HN 0.148 nan 8.290 nan 0.000 0.471 356 W N 2.030 123.076 121.300 -0.423 0.000 2.293 356 W HA 0.056 4.715 4.660 -0.001 0.000 0.342 356 W C 0.075 176.625 176.519 0.053 0.000 1.274 356 W CA -0.368 56.912 57.345 -0.109 0.000 1.290 356 W CB 0.014 29.435 29.460 -0.066 0.000 1.176 356 W HN 0.022 nan 8.180 nan 0.000 0.570 357 I N 3.619 124.459 120.570 0.450 0.000 2.337 357 I HA 0.082 4.251 4.170 -0.001 0.000 0.291 357 I C 0.962 177.331 176.117 0.419 0.000 1.046 357 I CA -0.283 61.235 61.300 0.364 0.000 1.324 357 I CB 0.161 38.384 38.000 0.372 0.000 1.409 357 I HN 0.340 nan 8.210 nan 0.000 0.494 358 T N 1.732 116.440 114.554 0.256 0.000 2.874 358 T HA 0.226 4.575 4.350 -0.001 0.000 0.281 358 T C 1.003 175.721 174.700 0.031 0.000 0.994 358 T CA -0.791 61.420 62.100 0.185 0.000 1.015 358 T CB 1.632 70.553 68.868 0.088 0.000 1.028 358 T HN 0.558 nan 8.240 nan 0.000 0.523 359 K N 0.526 120.922 120.400 -0.005 0.000 2.103 359 K HA -0.190 4.129 4.320 -0.001 0.000 0.207 359 K C 2.333 178.817 176.600 -0.193 0.000 1.048 359 K CA 1.841 57.949 56.287 -0.300 0.000 0.930 359 K CB -0.560 31.918 32.500 -0.037 0.000 0.716 359 K HN 0.689 nan 8.250 nan 0.000 0.444 360 Q N 1.018 120.770 119.800 -0.079 0.000 2.079 360 Q HA -0.126 4.213 4.340 -0.001 0.000 0.200 360 Q C 1.608 177.567 176.000 -0.069 0.000 0.974 360 Q CA 2.077 57.843 55.803 -0.061 0.000 0.840 360 Q CB -0.123 28.596 28.738 -0.031 0.000 0.898 360 Q HN 0.540 nan 8.270 nan 0.000 0.430 361 E N -1.050 119.123 120.200 -0.045 0.000 2.085 361 E HA -0.229 4.120 4.350 -0.001 0.000 0.194 361 E C 1.779 178.345 176.600 -0.057 0.000 0.994 361 E CA 1.298 57.681 56.400 -0.028 0.000 0.801 361 E CB -0.387 29.329 29.700 0.027 0.000 0.743 361 E HN 0.474 nan 8.360 nan 0.000 0.453 362 Y N 2.251 122.382 120.300 -0.282 0.000 2.181 362 Y HA -0.235 4.314 4.550 -0.001 0.000 0.288 362 Y C 1.684 177.425 175.900 -0.265 0.000 1.146 362 Y CA 1.761 59.645 58.100 -0.359 0.000 1.164 362 Y CB -0.095 37.816 38.460 -0.916 0.000 0.982 362 Y HN -0.056 nan 8.280 nan 0.000 0.515 363 D N 0.192 120.446 120.400 -0.243 0.000 2.149 363 D HA -0.178 4.462 4.640 -0.001 0.000 0.198 363 D C 1.936 178.097 176.300 -0.232 0.000 0.990 363 D CA 1.872 55.723 54.000 -0.249 0.000 0.839 363 D CB -0.154 40.574 40.800 -0.120 0.000 0.948 363 D HN 0.627 nan 8.370 nan 0.000 0.460 364 E N -0.010 120.089 120.200 -0.168 0.000 2.086 364 E HA 0.055 4.404 4.350 -0.001 0.000 0.190 364 E C 1.801 178.318 176.600 -0.139 0.000 0.975 364 E CA 0.829 57.153 56.400 -0.126 0.000 0.813 364 E CB 0.135 29.787 29.700 -0.080 0.000 0.768 364 E HN 0.178 nan 8.360 nan 0.000 0.457 365 A N 0.874 123.601 122.820 -0.156 0.000 2.140 365 A HA 0.417 4.737 4.320 -0.001 0.000 0.209 365 A C 1.119 178.600 177.584 -0.171 0.000 1.181 365 A CA 0.766 52.730 52.037 -0.122 0.000 0.824 365 A CB 0.169 19.130 19.000 -0.065 0.000 0.879 365 A HN 0.278 nan 8.150 nan 0.000 0.480 366 G N -0.822 107.779 108.800 -0.333 0.000 2.760 366 G HA2 -0.128 3.831 3.960 -0.001 0.000 0.246 366 G HA3 -0.128 3.831 3.960 -0.001 0.000 0.246 366 G C -1.678 173.097 174.900 -0.208 0.000 1.359 366 G CA -0.239 44.610 45.100 -0.418 0.000 0.861 366 G HN 0.066 nan 8.290 nan 0.000 0.541 367 P HA -0.033 nan 4.420 nan 0.000 0.222 367 P C 2.076 179.390 177.300 0.023 0.000 1.147 367 P CA 2.187 65.400 63.100 0.187 0.000 0.790 367 P CB -0.115 31.703 31.700 0.197 0.000 0.780 368 S N -0.957 114.740 115.700 -0.005 0.000 2.507 368 S HA -0.110 4.359 4.470 -0.001 0.000 0.235 368 S C 1.858 176.419 174.600 -0.065 0.000 0.988 368 S CA 0.290 58.480 58.200 -0.018 0.000 0.944 368 S CB -1.547 61.723 63.200 0.117 0.000 0.762 368 S HN 0.123 nan 8.310 nan 0.000 0.526 369 I N 0.935 121.488 120.570 -0.029 0.000 2.454 369 I HA -0.102 4.067 4.170 -0.001 0.000 0.254 369 I C 2.234 178.327 176.117 -0.040 0.000 1.156 369 I CA 0.843 62.143 61.300 0.001 0.000 1.433 369 I CB -0.185 37.841 38.000 0.044 0.000 1.082 369 I HN 0.309 nan 8.210 nan 0.000 0.432 370 V N 0.999 120.827 119.914 -0.143 0.000 2.594 370 V HA -0.329 3.790 4.120 -0.001 0.000 0.253 370 V C 1.975 177.952 176.094 -0.194 0.000 1.069 370 V CA 2.314 64.504 62.300 -0.183 0.000 1.082 370 V CB -0.850 30.855 31.823 -0.197 0.000 0.680 370 V HN 0.588 nan 8.190 nan 0.000 0.469 371 H N -0.313 118.770 119.070 0.022 0.000 2.495 371 H HA 0.131 4.686 4.556 -0.002 0.000 0.287 371 H C 1.170 176.508 175.328 0.017 0.000 1.033 371 H CA 0.347 56.404 56.048 0.015 0.000 1.307 371 H CB 0.014 29.792 29.762 0.025 0.000 1.401 371 H HN 0.253 nan 8.280 nan 0.000 0.555 372 R N 2.924 123.488 120.500 0.107 0.000 3.710 372 R HA 0.064 4.403 4.340 -0.001 0.000 0.201 372 R C -0.229 176.121 176.300 0.082 0.000 1.641 372 R CA 0.039 56.192 56.100 0.087 0.000 1.390 372 R CB -0.373 29.968 30.300 0.068 0.000 1.341 372 R HN 0.506 nan 8.270 nan 0.000 0.728 373 K N -0.976 119.478 120.400 0.089 0.000 2.340 373 K HA 0.412 4.731 4.320 -0.001 0.000 0.244 373 K C -0.215 176.476 176.600 0.153 0.000 0.973 373 K CA -0.848 55.492 56.287 0.089 0.000 0.828 373 K CB 1.777 34.207 32.500 -0.116 0.000 1.226 373 K HN 0.046 nan 8.250 nan 0.000 0.437 374 C N 1.067 120.474 119.300 0.179 0.000 3.125 374 C HA 0.468 4.927 4.460 -0.001 0.000 0.284 374 C C -0.800 173.666 174.990 -0.873 0.000 1.386 374 C CA -0.507 58.398 59.018 -0.189 0.000 1.763 374 C CB -1.594 26.040 27.740 -0.177 0.000 2.377 374 C HN 0.714 nan 8.230 nan 0.000 0.620 375 F N 0.000 119.985 119.950 0.058 0.000 2.286 375 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 375 F CA 0.000 57.984 58.000 -0.026 0.000 1.383 375 F CB 0.000 39.008 39.000 0.013 0.000 1.145 375 F HN 0.000 nan 8.300 nan 0.000 0.574