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 2jjq_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRGVIRKLND DGFGVLKGIL VPFSAPGDEI IVERVERVKK RRVASQWKLV DATA SEQUENCE RSSPLRVXXX XXXXXXXXGC TLQHLNYDYQ LEFKRKKLKR ILGFEVEVVP DATA SEQUENCE SPKIFGHRNR IDLAITKDGI GFREXXKWWK IVDIDECPVF GKTSREAIER DATA SEQUENCE LKEFIEEEKI SVWNIKKDEG FLRYMVLREG KFTEEVMVNF VTKEGNLPDP DATA SEQUENCE TNYFDFDSIY WSVNRSKSDV SYGDIERFWG KEFIRERLDD VDYLIHPNSF DATA SEQUENCE FQTNSYQAVN LVRKVSELVE GEKILDMYSG VGTFGIYLAK RGFNVKGFDS DATA SEQUENCE NEFAIEMARR NVEINNVDAE FEVASDREVS VKGFDTVIVD PPRAGLHPRL DATA SEQUENCE VKRLNREKPG VIVYVSCNPE TFARDVKMLD YRIDEIVALD MFPHTPHVEL DATA SEQUENCE VAKLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.021 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 R N 0.127 120.635 120.500 0.014 0.000 2.668 2 R HA 0.763 5.004 4.340 -0.165 0.000 0.272 2 R C -0.922 175.383 176.300 0.008 0.000 1.019 2 R CA 0.226 56.337 56.100 0.018 0.000 0.894 2 R CB 2.642 32.957 30.300 0.024 0.000 1.228 2 R HN 0.206 nan 8.270 nan 0.000 0.460 3 G N 0.707 109.511 108.800 0.007 0.000 2.359 3 G HA2 0.155 4.016 3.960 -0.165 0.000 0.293 3 G HA3 0.155 4.016 3.960 -0.165 0.000 0.293 3 G C -1.985 172.911 174.900 -0.006 0.000 1.300 3 G CA -0.253 44.847 45.100 0.000 0.000 0.888 3 G HN 0.537 nan 8.290 nan 0.000 0.541 4 V N 0.442 120.351 119.914 -0.009 0.000 2.427 4 V HA 0.707 4.728 4.120 -0.165 0.000 0.286 4 V C 0.431 176.507 176.094 -0.029 0.000 1.034 4 V CA -0.857 61.434 62.300 -0.014 0.000 0.893 4 V CB 0.862 32.682 31.823 -0.006 0.000 0.982 4 V HN 0.722 nan 8.190 nan 0.000 0.452 5 I N 8.291 128.833 120.570 -0.047 0.000 2.668 5 I HA 0.204 4.274 4.170 -0.165 0.000 0.285 5 I C 1.502 177.603 176.117 -0.027 0.000 1.168 5 I CA 0.495 61.762 61.300 -0.054 0.000 1.424 5 I CB 0.491 38.442 38.000 -0.082 0.000 1.377 5 I HN 0.652 nan 8.210 nan 0.000 0.560 6 R N 5.349 125.843 120.500 -0.011 0.000 2.175 6 R HA 0.196 4.437 4.340 -0.165 0.000 0.202 6 R C 0.251 176.570 176.300 0.032 0.000 1.018 6 R CA 0.522 56.625 56.100 0.006 0.000 1.029 6 R CB -0.111 30.194 30.300 0.009 0.000 0.959 6 R HN 0.722 nan 8.270 nan 0.000 0.480 7 K N -0.669 119.759 120.400 0.048 0.000 2.571 7 K HA 0.413 4.634 4.320 -0.165 0.000 0.289 7 K C -1.199 175.470 176.600 0.115 0.000 1.028 7 K CA -0.758 55.592 56.287 0.105 0.000 0.895 7 K CB 0.921 33.481 32.500 0.100 0.000 1.534 7 K HN -0.175 nan 8.250 nan 0.000 0.421 8 L N 2.079 123.418 121.223 0.192 0.000 2.334 8 L HA 0.418 4.659 4.340 -0.165 0.000 0.275 8 L C 0.053 177.053 176.870 0.217 0.000 1.036 8 L CA -1.226 53.715 54.840 0.167 0.000 0.807 8 L CB 1.372 43.474 42.059 0.072 0.000 1.231 8 L HN 0.854 nan 8.230 nan 0.000 0.438 9 N N 0.097 118.877 118.700 0.134 0.000 2.374 9 N HA 0.024 4.664 4.740 -0.165 0.000 0.284 9 N C 0.234 175.831 175.510 0.146 0.000 1.280 9 N CA -0.389 52.722 53.050 0.102 0.000 0.963 9 N CB 0.332 38.850 38.487 0.052 0.000 1.141 9 N HN 0.426 nan 8.380 nan 0.000 0.565 10 D N -1.156 119.267 120.400 0.039 0.000 2.264 10 D HA -0.070 4.471 4.640 -0.165 0.000 0.208 10 D C 0.154 176.455 176.300 0.003 0.000 0.966 10 D CA 0.993 55.008 54.000 0.025 0.000 0.864 10 D CB -0.162 40.603 40.800 -0.058 0.000 0.933 10 D HN 0.516 nan 8.370 nan 0.000 0.499 11 D N -0.823 119.450 120.400 -0.211 0.000 2.340 11 D HA 0.132 4.673 4.640 -0.165 0.000 0.220 11 D C 1.398 177.268 176.300 -0.716 0.000 1.039 11 D CA 0.555 54.255 54.000 -0.499 0.000 0.866 11 D CB 0.753 41.100 40.800 -0.755 0.000 0.913 11 D HN 0.260 nan 8.370 nan 0.000 0.523 12 G N 0.811 109.342 108.800 -0.447 0.000 2.157 12 G HA2 -0.246 3.615 3.960 -0.165 0.000 0.239 12 G HA3 -0.246 3.615 3.960 -0.165 0.000 0.239 12 G C -0.030 174.704 174.900 -0.276 0.000 0.982 12 G CA -0.516 44.274 45.100 -0.516 0.000 0.650 12 G HN 0.137 nan 8.290 nan 0.000 0.527 13 F N 1.617 121.501 119.950 -0.109 0.000 2.394 13 F HA 0.643 5.072 4.527 -0.163 0.000 0.340 13 F C 1.289 177.039 175.800 -0.083 0.000 1.105 13 F CA -1.196 56.736 58.000 -0.114 0.000 1.124 13 F CB 0.898 39.842 39.000 -0.093 0.000 1.145 13 F HN 0.201 nan 8.300 nan 0.000 0.505 14 G N 1.642 110.494 108.800 0.087 0.000 2.432 14 G HA2 0.382 4.243 3.960 -0.165 0.000 0.239 14 G HA3 0.382 4.243 3.960 -0.165 0.000 0.239 14 G C -0.897 173.999 174.900 -0.007 0.000 1.291 14 G CA -0.384 44.715 45.100 -0.002 0.000 0.863 14 G HN 0.471 nan 8.290 nan 0.000 0.560 15 V N 3.506 123.422 119.914 0.003 0.000 2.347 15 V HA 0.305 4.326 4.120 -0.165 0.000 0.280 15 V C -0.281 175.798 176.094 -0.026 0.000 1.021 15 V CA -0.695 61.605 62.300 0.001 0.000 0.847 15 V CB 1.186 33.024 31.823 0.026 0.000 0.990 15 V HN 0.587 nan 8.190 nan 0.000 0.444 16 L N 6.160 127.356 121.223 -0.045 0.000 2.337 16 L HA 0.537 4.778 4.340 -0.165 0.000 0.269 16 L C 0.458 177.311 176.870 -0.027 0.000 1.018 16 L CA -0.330 54.483 54.840 -0.045 0.000 0.876 16 L CB 0.383 42.397 42.059 -0.075 0.000 1.236 16 L HN 0.709 nan 8.230 nan 0.000 0.436 17 K N 4.088 124.479 120.400 -0.015 0.000 3.156 17 K HA -0.209 4.012 4.320 -0.165 0.000 0.266 17 K C 0.942 177.539 176.600 -0.005 0.000 0.966 17 K CA 0.674 56.957 56.287 -0.007 0.000 0.719 17 K CB -1.920 30.576 32.500 -0.007 0.000 1.333 17 K HN 1.202 nan 8.250 nan 0.000 0.468 18 G N -0.136 108.663 108.800 -0.003 0.000 2.203 18 G HA2 -0.312 3.549 3.960 -0.165 0.000 0.263 18 G HA3 -0.312 3.549 3.960 -0.165 0.000 0.263 18 G C 0.190 175.088 174.900 -0.003 0.000 1.012 18 G CA 0.657 45.758 45.100 0.001 0.000 0.749 18 G HN 0.495 nan 8.290 nan 0.000 0.512 19 I N -0.191 120.370 120.570 -0.015 0.000 2.607 19 I HA 0.537 4.608 4.170 -0.165 0.000 0.305 19 I C 0.713 176.807 176.117 -0.038 0.000 0.995 19 I CA -1.127 60.157 61.300 -0.025 0.000 1.148 19 I CB 1.637 39.615 38.000 -0.035 0.000 1.323 19 I HN -0.088 nan 8.210 nan 0.000 0.461 20 L N 5.114 126.310 121.223 -0.045 0.000 2.334 20 L HA 0.621 4.862 4.340 -0.165 0.000 0.275 20 L C -0.893 175.883 176.870 -0.156 0.000 1.036 20 L CA -0.863 53.946 54.840 -0.051 0.000 0.807 20 L CB 1.858 43.914 42.059 -0.005 0.000 1.231 20 L HN 0.254 nan 8.230 nan 0.000 0.438 21 V N 2.405 122.195 119.914 -0.207 0.000 2.509 21 V HA 0.283 4.304 4.120 -0.165 0.000 0.289 21 V C -2.412 173.503 176.094 -0.299 0.000 1.026 21 V CA -1.466 60.610 62.300 -0.373 0.000 0.872 21 V CB 1.632 33.075 31.823 -0.634 0.000 1.017 21 V HN 0.559 nan 8.190 nan 0.000 0.436 22 P HA 0.390 nan 4.420 nan 0.000 0.271 22 P C 0.055 177.398 177.300 0.071 0.000 1.218 22 P CA 0.057 63.036 63.100 -0.201 0.000 0.780 22 P CB 0.155 31.686 31.700 -0.283 0.000 0.901 23 F N -1.466 118.487 119.950 0.005 0.000 3.093 23 F HA -0.236 4.192 4.527 -0.165 0.000 0.287 23 F C 0.811 176.498 175.800 -0.187 0.000 0.882 23 F CA 1.172 58.972 58.000 -0.332 0.000 1.063 23 F CB -2.511 36.383 39.000 -0.176 0.000 1.097 23 F HN 0.249 nan 8.300 nan 0.000 0.604 24 S N -0.741 114.992 115.700 0.055 0.000 2.718 24 S HA 0.963 5.333 4.470 -0.165 0.000 0.300 24 S C -0.150 174.586 174.600 0.226 0.000 1.117 24 S CA -0.225 57.995 58.200 0.033 0.000 1.002 24 S CB 2.604 65.566 63.200 -0.397 0.000 1.092 24 S HN 1.054 nan 8.310 nan 0.000 0.542 25 A N 1.010 123.915 122.820 0.142 0.000 2.414 25 A HA 0.815 5.036 4.320 -0.165 0.000 0.306 25 A C -3.172 174.399 177.584 -0.021 0.000 1.054 25 A CA -2.234 49.855 52.037 0.085 0.000 0.724 25 A CB 0.875 19.923 19.000 0.080 0.000 1.267 25 A HN 0.618 nan 8.150 nan 0.000 0.418 26 P HA 0.315 nan 4.420 nan 0.000 0.264 26 P C 1.075 178.313 177.300 -0.103 0.000 1.193 26 P CA 2.057 65.106 63.100 -0.085 0.000 0.763 26 P CB 0.810 32.449 31.700 -0.102 0.000 0.810 27 G N 2.171 110.937 108.800 -0.056 0.000 2.254 27 G HA2 -0.184 3.676 3.960 -0.165 0.000 0.225 27 G HA3 -0.184 3.676 3.960 -0.165 0.000 0.225 27 G C -0.008 174.884 174.900 -0.013 0.000 1.003 27 G CA -0.411 44.664 45.100 -0.041 0.000 0.622 27 G HN 0.487 nan 8.290 nan 0.000 0.507 28 D N 1.457 121.855 120.400 -0.003 0.000 2.488 28 D HA 0.372 4.913 4.640 -0.165 0.000 0.238 28 D C 0.468 176.785 176.300 0.027 0.000 1.138 28 D CA 0.484 54.505 54.000 0.035 0.000 0.873 28 D CB 0.943 41.769 40.800 0.044 0.000 1.183 28 D HN 0.557 nan 8.370 nan 0.000 0.458 29 E N 2.751 122.983 120.200 0.055 0.000 2.109 29 E HA 0.424 4.675 4.350 -0.165 0.000 0.278 29 E C -0.632 176.022 176.600 0.090 0.000 0.954 29 E CA -0.622 55.808 56.400 0.050 0.000 0.779 29 E CB 0.543 30.268 29.700 0.043 0.000 1.093 29 E HN 0.500 nan 8.360 nan 0.000 0.401 30 I N 1.260 121.878 120.570 0.079 0.000 3.002 30 I HA 0.584 4.655 4.170 -0.165 0.000 0.310 30 I C -1.173 175.013 176.117 0.115 0.000 1.087 30 I CA -1.270 60.120 61.300 0.150 0.000 1.017 30 I CB 1.968 40.056 38.000 0.146 0.000 1.226 30 I HN 0.383 nan 8.210 nan 0.000 0.443 31 I N 3.872 124.538 120.570 0.160 0.000 2.406 31 I HA 0.379 4.449 4.170 -0.165 0.000 0.290 31 I C -0.588 175.624 176.117 0.160 0.000 0.999 31 I CA -1.048 60.322 61.300 0.117 0.000 1.124 31 I CB 1.987 40.041 38.000 0.090 0.000 1.289 31 I HN 0.318 nan 8.210 nan 0.000 0.441 32 V N 6.656 126.637 119.914 0.111 0.000 2.408 32 V HA 0.147 4.168 4.120 -0.165 0.000 0.267 32 V C 0.752 176.908 176.094 0.104 0.000 1.047 32 V CA 0.023 62.398 62.300 0.126 0.000 0.937 32 V CB 0.826 32.683 31.823 0.057 0.000 0.999 32 V HN 0.816 nan 8.190 nan 0.000 0.472 33 E N 3.417 123.691 120.200 0.123 0.000 2.065 33 E HA 0.118 4.368 4.350 -0.165 0.000 0.191 33 E C 1.027 177.666 176.600 0.065 0.000 0.960 33 E CA 0.245 56.692 56.400 0.079 0.000 0.824 33 E CB 0.425 30.164 29.700 0.066 0.000 0.793 33 E HN 0.538 nan 8.360 nan 0.000 0.459 34 R N 1.152 121.699 120.500 0.079 0.000 2.562 34 R HA 0.347 4.588 4.340 -0.165 0.000 0.298 34 R C -1.136 175.202 176.300 0.064 0.000 0.961 34 R CA -0.566 55.571 56.100 0.062 0.000 0.881 34 R CB 1.493 31.827 30.300 0.057 0.000 1.159 34 R HN -0.024 nan 8.270 nan 0.000 0.450 35 V N -0.259 119.681 119.914 0.044 0.000 2.667 35 V HA 0.673 4.693 4.120 -0.165 0.000 0.308 35 V C -0.574 175.538 176.094 0.031 0.000 1.048 35 V CA -0.725 61.595 62.300 0.033 0.000 0.928 35 V CB 1.876 33.712 31.823 0.022 0.000 1.004 35 V HN 0.824 nan 8.190 nan 0.000 0.444 36 E N 1.839 122.053 120.200 0.024 0.000 2.393 36 E HA 0.531 4.782 4.350 -0.165 0.000 0.273 36 E C -1.273 175.337 176.600 0.017 0.000 0.918 36 E CA -1.074 55.341 56.400 0.025 0.000 0.773 36 E CB 3.061 32.781 29.700 0.032 0.000 1.275 36 E HN 0.885 nan 8.360 nan 0.000 0.451 37 R N -0.188 120.325 120.500 0.022 0.000 2.294 37 R HA 0.580 4.820 4.340 -0.165 0.000 0.319 37 R C -0.940 175.375 176.300 0.024 0.000 0.984 37 R CA -0.673 55.439 56.100 0.020 0.000 0.861 37 R CB 0.939 31.251 30.300 0.020 0.000 1.104 37 R HN 0.098 nan 8.270 nan 0.000 0.451 38 V N 3.825 123.752 119.914 0.022 0.000 2.380 38 V HA 0.238 4.259 4.120 -0.165 0.000 0.286 38 V C 0.181 176.297 176.094 0.037 0.000 1.015 38 V CA -0.940 61.379 62.300 0.031 0.000 0.834 38 V CB 1.128 32.966 31.823 0.026 0.000 1.009 38 V HN 0.950 nan 8.190 nan 0.000 0.428 39 K N 4.390 124.812 120.400 0.036 0.000 3.257 39 K HA -0.192 4.029 4.320 -0.165 0.000 0.270 39 K C 0.431 177.048 176.600 0.029 0.000 0.984 39 K CA 0.763 57.071 56.287 0.034 0.000 0.739 39 K CB -0.726 31.798 32.500 0.039 0.000 1.351 39 K HN 0.928 nan 8.250 nan 0.000 0.463 40 K N -1.487 118.928 120.400 0.025 0.000 3.129 40 K HA -0.245 3.976 4.320 -0.165 0.000 0.273 40 K C -0.277 176.335 176.600 0.021 0.000 1.123 40 K CA 1.515 57.815 56.287 0.021 0.000 0.800 40 K CB -0.809 31.702 32.500 0.018 0.000 1.238 40 K HN 0.494 nan 8.250 nan 0.000 0.492 41 R N 0.266 120.780 120.500 0.023 0.000 2.795 41 R HA 0.398 4.639 4.340 -0.165 0.000 0.275 41 R C -0.478 175.830 176.300 0.013 0.000 0.981 41 R CA -1.046 55.067 56.100 0.021 0.000 0.917 41 R CB 1.589 31.908 30.300 0.032 0.000 1.202 41 R HN 0.031 nan 8.270 nan 0.000 0.469 42 R N 1.319 121.823 120.500 0.007 0.000 2.265 42 R HA 0.312 4.553 4.340 -0.165 0.000 0.314 42 R C -0.759 175.531 176.300 -0.017 0.000 1.053 42 R CA -0.357 55.743 56.100 -0.001 0.000 0.931 42 R CB 1.129 31.429 30.300 0.000 0.000 1.024 42 R HN 0.194 nan 8.270 nan 0.000 0.457 43 V N 2.632 122.530 119.914 -0.026 0.000 2.444 43 V HA 0.279 4.299 4.120 -0.165 0.000 0.294 43 V C 0.162 176.232 176.094 -0.040 0.000 1.022 43 V CA -1.032 61.230 62.300 -0.064 0.000 0.850 43 V CB 1.705 33.474 31.823 -0.089 0.000 0.992 43 V HN 0.893 nan 8.190 nan 0.000 0.426 44 A N 3.625 126.410 122.820 -0.058 0.000 2.500 44 A HA 0.326 4.546 4.320 -0.165 0.000 0.285 44 A C 1.378 179.030 177.584 0.114 0.000 1.183 44 A CA 0.516 52.559 52.037 0.011 0.000 0.851 44 A CB -0.068 18.886 19.000 -0.077 0.000 1.091 44 A HN 1.153 nan 8.150 nan 0.000 0.521 45 S N 1.621 117.391 115.700 0.117 0.000 2.478 45 S HA 0.093 4.463 4.470 -0.165 0.000 0.222 45 S C 0.657 175.350 174.600 0.155 0.000 1.008 45 S CA 0.453 58.728 58.200 0.125 0.000 0.928 45 S CB 0.046 63.291 63.200 0.074 0.000 0.781 45 S HN 0.776 nan 8.310 nan 0.000 0.518 46 Q N 0.643 120.548 119.800 0.175 0.000 2.274 46 Q HA 0.472 4.712 4.340 -0.165 0.000 0.268 46 Q C -1.931 174.199 176.000 0.217 0.000 1.015 46 Q CA -0.893 54.977 55.803 0.111 0.000 0.775 46 Q CB 1.602 30.367 28.738 0.046 0.000 1.256 46 Q HN 0.645 nan 8.270 nan 0.000 0.442 47 W N 2.291 123.588 121.300 -0.004 0.000 3.118 47 W HA 0.605 5.165 4.660 -0.165 0.000 0.328 47 W C -1.846 174.673 176.519 -0.001 0.000 1.239 47 W CA -0.964 56.380 57.345 -0.002 0.000 1.176 47 W CB 0.955 30.415 29.460 -0.000 0.000 1.433 47 W HN 0.492 nan 8.180 nan 0.000 0.562 48 K N 2.154 122.686 120.400 0.219 0.000 2.274 48 K HA 0.446 4.667 4.320 -0.165 0.000 0.262 48 K C -1.238 175.494 176.600 0.220 0.000 0.961 48 K CA -0.867 55.459 56.287 0.066 0.000 0.833 48 K CB 1.762 34.293 32.500 0.052 0.000 1.102 48 K HN 0.468 nan 8.250 nan 0.000 0.436 49 L N 6.496 127.778 121.223 0.098 0.000 2.342 49 L HA 0.116 4.357 4.340 -0.165 0.000 0.285 49 L C 0.301 177.240 176.870 0.115 0.000 1.095 49 L CA 0.352 55.322 54.840 0.216 0.000 0.843 49 L CB 0.970 43.127 42.059 0.162 0.000 1.201 49 L HN 0.647 nan 8.230 nan 0.000 0.445 50 V N 4.648 124.635 119.914 0.121 0.000 2.446 50 V HA 0.159 4.180 4.120 -0.165 0.000 0.244 50 V C 1.138 177.268 176.094 0.061 0.000 1.039 50 V CA 0.944 63.288 62.300 0.072 0.000 1.045 50 V CB -0.470 31.391 31.823 0.064 0.000 0.681 50 V HN 0.663 nan 8.190 nan 0.000 0.459 51 R N -0.448 120.096 120.500 0.073 0.000 2.574 51 R HA 0.487 4.728 4.340 -0.165 0.000 0.288 51 R C -0.939 175.405 176.300 0.073 0.000 1.004 51 R CA -0.185 55.950 56.100 0.058 0.000 0.895 51 R CB 2.180 32.505 30.300 0.041 0.000 1.191 51 R HN 0.198 nan 8.270 nan 0.000 0.444 52 S N 1.068 116.807 115.700 0.065 0.000 2.523 52 S HA 0.102 4.473 4.470 -0.165 0.000 0.275 52 S C 0.165 174.796 174.600 0.051 0.000 1.281 52 S CA -0.163 58.082 58.200 0.076 0.000 1.050 52 S CB 1.483 64.725 63.200 0.070 0.000 0.937 52 S HN 0.547 nan 8.310 nan 0.000 0.492 53 S N 3.727 119.457 115.700 0.049 0.000 2.572 53 S HA 0.164 4.535 4.470 -0.165 0.000 0.279 53 S C -1.293 173.309 174.600 0.002 0.000 1.341 53 S CA -1.260 56.944 58.200 0.007 0.000 1.043 53 S CB 0.436 63.623 63.200 -0.022 0.000 0.887 53 S HN 0.536 nan 8.310 nan 0.000 0.516 54 P HA 0.018 nan 4.420 nan 0.000 0.237 54 P C 0.999 178.283 177.300 -0.026 0.000 1.178 54 P CA 0.660 63.754 63.100 -0.010 0.000 0.766 54 P CB -0.017 31.675 31.700 -0.013 0.000 0.876 55 L N -1.269 119.905 121.223 -0.081 0.000 2.552 55 L HA 0.067 4.308 4.340 -0.165 0.000 0.227 55 L C 1.571 178.423 176.870 -0.030 0.000 1.146 55 L CA 0.207 54.976 54.840 -0.119 0.000 0.858 55 L CB -0.442 41.374 42.059 -0.404 0.000 0.969 55 L HN -0.079 nan 8.230 nan 0.000 0.451 56 R N 0.095 120.604 120.500 0.014 0.000 2.560 56 R HA 0.297 4.538 4.340 -0.165 0.000 0.270 56 R C 0.106 176.454 176.300 0.079 0.000 1.074 56 R CA -0.503 55.639 56.100 0.069 0.000 1.140 56 R CB 1.314 31.683 30.300 0.114 0.000 1.073 56 R HN -0.077 nan 8.270 nan 0.000 0.527 70 C N 4.202 123.598 119.300 0.161 0.000 3.506 70 C HA 0.353 4.714 4.460 -0.165 0.000 0.578 70 C C 2.365 177.557 174.990 0.337 0.000 1.153 70 C CA 0.741 59.901 59.018 0.237 0.000 1.248 70 C CB -2.099 25.770 27.740 0.215 0.000 1.532 70 C HN 0.585 nan 8.230 nan 0.000 0.646 71 T N -2.479 112.206 114.554 0.217 0.000 3.098 71 T HA 0.002 4.253 4.350 -0.165 0.000 0.266 71 T C 0.932 175.750 174.700 0.196 0.000 1.145 71 T CA 0.973 63.130 62.100 0.095 0.000 1.092 71 T CB -0.152 68.627 68.868 -0.149 0.000 0.908 71 T HN 0.633 nan 8.240 nan 0.000 0.526 72 L N -0.080 121.287 121.223 0.240 0.000 2.857 72 L HA 0.364 4.605 4.340 -0.165 0.000 0.249 72 L C 2.386 179.402 176.870 0.244 0.000 1.172 72 L CA -0.145 54.801 54.840 0.177 0.000 0.980 72 L CB -0.149 41.886 42.059 -0.039 0.000 1.299 72 L HN 0.198 nan 8.230 nan 0.000 0.535 73 Q N 0.628 120.679 119.800 0.419 0.000 2.364 73 Q HA -0.172 4.068 4.340 -0.165 0.000 0.207 73 Q C 1.889 178.050 176.000 0.269 0.000 0.970 73 Q CA 1.076 57.039 55.803 0.267 0.000 0.888 73 Q CB 0.172 28.998 28.738 0.146 0.000 0.951 73 Q HN 0.672 nan 8.270 nan 0.000 0.469 74 H N -1.417 117.801 119.070 0.245 0.000 2.547 74 H HA 0.152 4.609 4.556 -0.166 0.000 0.266 74 H C -0.007 175.437 175.328 0.193 0.000 0.988 74 H CA 0.020 56.190 56.048 0.202 0.000 1.147 74 H CB -0.243 29.663 29.762 0.240 0.000 1.365 74 H HN 0.151 nan 8.280 nan 0.000 0.589 75 L N 1.830 122.928 121.223 -0.208 0.000 2.317 75 L HA 0.244 4.484 4.340 -0.165 0.000 0.281 75 L C 0.142 177.077 176.870 0.109 0.000 1.024 75 L CA -1.022 53.757 54.840 -0.100 0.000 0.810 75 L CB 1.333 43.304 42.059 -0.148 0.000 1.240 75 L HN -0.003 nan 8.230 nan 0.000 0.427 76 N N 0.711 119.492 118.700 0.134 0.000 2.345 76 N HA -0.131 4.510 4.740 -0.165 0.000 0.243 76 N C 0.607 176.246 175.510 0.215 0.000 1.246 76 N CA 0.219 53.379 53.050 0.182 0.000 0.863 76 N CB 0.525 39.100 38.487 0.147 0.000 1.096 76 N HN 0.514 nan 8.380 nan 0.000 0.446 77 Y N 1.919 122.275 120.300 0.092 0.000 2.224 77 Y HA -0.223 4.227 4.550 -0.167 0.000 0.289 77 Y C 2.022 177.929 175.900 0.011 0.000 1.146 77 Y CA 1.831 59.948 58.100 0.029 0.000 1.182 77 Y CB -0.075 38.384 38.460 -0.002 0.000 0.983 77 Y HN 0.651 nan 8.280 nan 0.000 0.524 78 D N -1.377 119.022 120.400 -0.002 0.000 2.178 78 D HA -0.289 4.252 4.640 -0.165 0.000 0.201 78 D C 1.965 178.214 176.300 -0.085 0.000 0.980 78 D CA 1.440 55.386 54.000 -0.090 0.000 0.842 78 D CB -1.194 39.617 40.800 0.018 0.000 0.948 78 D HN 0.479 nan 8.370 nan 0.000 0.472 79 Y N 1.206 121.460 120.300 -0.077 0.000 2.263 79 Y HA -0.053 4.398 4.550 -0.164 0.000 0.292 79 Y C 2.577 178.441 175.900 -0.061 0.000 1.130 79 Y CA 1.439 59.508 58.100 -0.051 0.000 1.179 79 Y CB -0.256 38.188 38.460 -0.026 0.000 0.998 79 Y HN -0.076 nan 8.280 nan 0.000 0.532 80 Q N -0.019 119.661 119.800 -0.201 0.000 2.077 80 Q HA -0.248 3.993 4.340 -0.165 0.000 0.206 80 Q C 2.241 178.060 176.000 -0.302 0.000 0.989 80 Q CA 2.323 57.979 55.803 -0.245 0.000 0.853 80 Q CB -0.413 28.220 28.738 -0.176 0.000 0.907 80 Q HN 0.509 nan 8.270 nan 0.000 0.418 81 L N 0.232 121.197 121.223 -0.430 0.000 2.093 81 L HA -0.175 4.066 4.340 -0.165 0.000 0.208 81 L C 2.481 179.181 176.870 -0.283 0.000 1.085 81 L CA 1.072 55.693 54.840 -0.365 0.000 0.755 81 L CB -0.431 41.379 42.059 -0.415 0.000 0.904 81 L HN 0.321 nan 8.230 nan 0.000 0.435 82 E N 0.496 120.506 120.200 -0.316 0.000 2.077 82 E HA -0.279 3.972 4.350 -0.165 0.000 0.193 82 E C 2.178 178.579 176.600 -0.333 0.000 0.989 82 E CA 1.285 57.514 56.400 -0.284 0.000 0.800 82 E CB -0.140 29.421 29.700 -0.233 0.000 0.746 82 E HN 0.395 nan 8.360 nan 0.000 0.452 83 F N 1.631 121.191 119.950 -0.650 0.000 2.126 83 F HA -0.151 4.278 4.527 -0.164 0.000 0.299 83 F C 1.925 177.552 175.800 -0.288 0.000 1.096 83 F CA 1.655 59.366 58.000 -0.481 0.000 1.255 83 F CB -0.008 38.682 39.000 -0.516 0.000 0.997 83 F HN -0.124 nan 8.300 nan 0.000 0.479 84 K N 0.030 120.211 120.400 -0.366 0.000 2.057 84 K HA -0.103 4.118 4.320 -0.165 0.000 0.206 84 K C 2.247 178.636 176.600 -0.352 0.000 1.050 84 K CA 1.324 57.376 56.287 -0.392 0.000 0.935 84 K CB -0.188 32.206 32.500 -0.175 0.000 0.715 84 K HN 0.255 nan 8.250 nan 0.000 0.439 85 R N 1.090 121.424 120.500 -0.277 0.000 2.083 85 R HA -0.137 4.104 4.340 -0.165 0.000 0.237 85 R C 2.213 178.368 176.300 -0.242 0.000 1.137 85 R CA 1.573 57.539 56.100 -0.223 0.000 0.951 85 R CB -0.178 30.022 30.300 -0.167 0.000 0.851 85 R HN 0.138 nan 8.270 nan 0.000 0.434 86 K N 0.674 120.913 120.400 -0.268 0.000 2.026 86 K HA -0.172 4.049 4.320 -0.165 0.000 0.208 86 K C 2.147 178.568 176.600 -0.298 0.000 1.048 86 K CA 1.268 57.411 56.287 -0.239 0.000 0.929 86 K CB -0.109 32.271 32.500 -0.199 0.000 0.713 86 K HN 0.065 nan 8.250 nan 0.000 0.439 87 K N 1.336 121.458 120.400 -0.463 0.000 2.032 87 K HA -0.161 4.060 4.320 -0.165 0.000 0.209 87 K C 2.057 178.467 176.600 -0.317 0.000 1.048 87 K CA 1.265 57.279 56.287 -0.455 0.000 0.927 87 K CB -0.089 31.984 32.500 -0.711 0.000 0.712 87 K HN 0.051 nan 8.250 nan 0.000 0.441 88 L N 0.835 121.874 121.223 -0.307 0.000 2.046 88 L HA -0.177 4.063 4.340 -0.165 0.000 0.208 88 L C 2.729 179.421 176.870 -0.296 0.000 1.077 88 L CA 1.460 56.136 54.840 -0.274 0.000 0.747 88 L CB -0.415 41.487 42.059 -0.262 0.000 0.896 88 L HN 0.257 nan 8.230 nan 0.000 0.432 89 K N 0.278 120.517 120.400 -0.268 0.000 2.063 89 K HA -0.190 4.030 4.320 -0.165 0.000 0.208 89 K C 2.305 178.784 176.600 -0.202 0.000 1.048 89 K CA 1.288 57.427 56.287 -0.246 0.000 0.928 89 K CB 0.025 32.428 32.500 -0.161 0.000 0.713 89 K HN 0.186 nan 8.250 nan 0.000 0.442 90 R N 0.260 120.654 120.500 -0.177 0.000 2.083 90 R HA -0.141 4.100 4.340 -0.165 0.000 0.237 90 R C 2.391 178.612 176.300 -0.133 0.000 1.137 90 R CA 1.885 57.903 56.100 -0.137 0.000 0.951 90 R CB -0.454 29.765 30.300 -0.135 0.000 0.851 90 R HN 0.298 nan 8.270 nan 0.000 0.434 91 I N 0.148 120.622 120.570 -0.160 0.000 2.233 91 I HA -0.216 3.855 4.170 -0.165 0.000 0.243 91 I C 1.771 177.804 176.117 -0.140 0.000 1.093 91 I CA 0.831 62.050 61.300 -0.134 0.000 1.380 91 I CB -0.027 37.894 38.000 -0.131 0.000 1.067 91 I HN 0.075 nan 8.210 nan 0.000 0.413 92 L N -0.164 120.921 121.223 -0.229 0.000 2.354 92 L HA 0.226 4.467 4.340 -0.165 0.000 0.212 92 L C 1.715 178.426 176.870 -0.266 0.000 1.091 92 L CA 1.332 55.997 54.840 -0.291 0.000 0.828 92 L CB -0.878 40.815 42.059 -0.611 0.000 0.973 92 L HN 0.449 nan 8.230 nan 0.000 0.461 93 G N -0.714 107.941 108.800 -0.242 0.000 2.179 93 G HA2 -0.230 3.631 3.960 -0.165 0.000 0.220 93 G HA3 -0.230 3.631 3.960 -0.165 0.000 0.220 93 G C 0.237 175.197 174.900 0.100 0.000 0.990 93 G CA 0.140 45.227 45.100 -0.023 0.000 0.646 93 G HN 0.317 nan 8.290 nan 0.000 0.517 94 F N -1.643 118.290 119.950 -0.029 0.000 2.741 94 F HA 0.804 5.227 4.527 -0.173 0.000 0.311 94 F C -0.453 175.324 175.800 -0.038 0.000 1.149 94 F CA -1.755 56.228 58.000 -0.028 0.000 0.930 94 F CB 0.726 39.715 39.000 -0.019 0.000 1.312 94 F HN 0.054 nan 8.300 nan 0.000 0.450 95 E N 1.110 121.417 120.200 0.178 0.000 2.415 95 E HA 0.477 4.728 4.350 -0.165 0.000 0.263 95 E C -1.315 175.348 176.600 0.105 0.000 0.995 95 E CA 0.066 56.504 56.400 0.063 0.000 0.915 95 E CB 0.914 30.654 29.700 0.065 0.000 0.951 95 E HN 0.615 nan 8.360 nan 0.000 0.449 96 V N 5.028 124.921 119.914 -0.035 0.000 2.531 96 V HA 0.191 4.212 4.120 -0.165 0.000 0.301 96 V C -0.006 176.057 176.094 -0.053 0.000 1.034 96 V CA -0.914 61.368 62.300 -0.030 0.000 0.865 96 V CB 1.579 33.326 31.823 -0.128 0.000 0.995 96 V HN 0.771 nan 8.190 nan 0.000 0.424 97 E N 3.525 123.708 120.200 -0.029 0.000 2.392 97 E HA 0.307 4.558 4.350 -0.165 0.000 0.264 97 E C -1.232 175.326 176.600 -0.070 0.000 1.024 97 E CA -0.240 56.133 56.400 -0.045 0.000 0.903 97 E CB 1.310 30.993 29.700 -0.028 0.000 0.963 97 E HN 0.474 nan 8.360 nan 0.000 0.432 98 V N 5.513 125.377 119.914 -0.083 0.000 2.334 98 V HA 0.157 4.178 4.120 -0.165 0.000 0.281 98 V C -0.201 175.846 176.094 -0.078 0.000 1.016 98 V CA -0.863 61.381 62.300 -0.094 0.000 0.832 98 V CB 1.456 33.203 31.823 -0.126 0.000 0.999 98 V HN 0.501 nan 8.190 nan 0.000 0.439 99 V N 8.156 128.033 119.914 -0.062 0.000 2.455 99 V HA 0.236 4.256 4.120 -0.165 0.000 0.273 99 V C -2.032 174.045 176.094 -0.028 0.000 1.045 99 V CA -1.630 60.645 62.300 -0.041 0.000 0.976 99 V CB 1.087 32.889 31.823 -0.036 0.000 0.993 99 V HN 0.712 nan 8.190 nan 0.000 0.475 100 P HA 0.067 nan 4.420 nan 0.000 0.268 100 P C -0.014 177.327 177.300 0.068 0.000 1.205 100 P CA 0.079 63.234 63.100 0.092 0.000 0.771 100 P CB 0.499 32.289 31.700 0.151 0.000 0.858 101 S N 3.553 119.297 115.700 0.074 0.000 2.537 101 S HA 0.090 4.461 4.470 -0.165 0.000 0.286 101 S C -1.297 173.237 174.600 -0.111 0.000 1.299 101 S CA -0.911 57.240 58.200 -0.081 0.000 1.067 101 S CB -0.394 62.652 63.200 -0.256 0.000 0.864 101 S HN 0.261 nan 8.310 nan 0.000 0.494 102 P HA -0.015 nan 4.420 nan 0.000 0.218 102 P C -0.419 176.749 177.300 -0.219 0.000 1.148 102 P CA 1.325 64.383 63.100 -0.071 0.000 0.822 102 P CB 0.192 31.926 31.700 0.056 0.000 0.784 103 K N -0.809 119.384 120.400 -0.347 0.000 2.426 103 K HA 0.436 4.657 4.320 -0.165 0.000 0.251 103 K C 0.442 176.755 176.600 -0.479 0.000 0.941 103 K CA -0.570 55.470 56.287 -0.412 0.000 0.808 103 K CB 2.330 34.473 32.500 -0.595 0.000 1.265 103 K HN -0.121 nan 8.250 nan 0.000 0.432 104 I N -2.427 117.871 120.570 -0.453 0.000 4.240 104 I HA 0.368 4.439 4.170 -0.165 0.000 0.331 104 I C -0.749 175.069 176.117 -0.498 0.000 1.381 104 I CA -0.233 60.619 61.300 -0.747 0.000 1.136 104 I CB 0.453 37.847 38.000 -1.011 0.000 1.137 104 I HN 0.203 nan 8.210 nan 0.000 0.411 105 F N 1.372 121.385 119.950 0.105 0.000 2.565 105 F HA 0.713 5.142 4.527 -0.163 0.000 0.313 105 F C 1.160 177.017 175.800 0.095 0.000 1.091 105 F CA -0.278 57.839 58.000 0.195 0.000 0.915 105 F CB 2.056 41.116 39.000 0.100 0.000 1.208 105 F HN 0.047 nan 8.300 nan 0.000 0.453 106 G N 1.101 110.024 108.800 0.205 0.000 2.179 106 G HA2 -0.322 3.539 3.960 -0.165 0.000 0.260 106 G HA3 -0.322 3.539 3.960 -0.165 0.000 0.260 106 G C 1.005 175.879 174.900 -0.042 0.000 0.977 106 G CA 0.557 45.668 45.100 0.018 0.000 0.641 106 G HN 0.968 nan 8.290 nan 0.000 0.533 107 H N -0.190 118.863 119.070 -0.028 0.000 2.512 107 H HA 0.191 4.647 4.556 -0.166 0.000 0.279 107 H C 1.318 176.659 175.328 0.022 0.000 0.999 107 H CA 0.739 56.833 56.048 0.076 0.000 1.283 107 H CB 0.119 29.881 29.762 0.000 0.000 1.421 107 H HN 0.503 nan 8.280 nan 0.000 0.554 108 R N 2.256 122.384 120.500 -0.621 0.000 2.340 108 R HA 0.026 4.267 4.340 -0.165 0.000 0.300 108 R C 0.214 176.340 176.300 -0.290 0.000 1.069 108 R CA 0.019 55.908 56.100 -0.352 0.000 0.984 108 R CB 0.405 30.532 30.300 -0.288 0.000 1.003 108 R HN 0.405 nan 8.270 nan 0.000 0.459 109 N N 3.002 121.625 118.700 -0.129 0.000 2.187 109 N HA 0.049 4.689 4.740 -0.165 0.000 0.212 109 N C -0.500 175.121 175.510 0.186 0.000 1.152 109 N CA -0.284 52.682 53.050 -0.139 0.000 0.872 109 N CB 0.599 39.020 38.487 -0.110 0.000 1.025 109 N HN 0.433 nan 8.380 nan 0.000 0.514 110 R N 0.833 121.515 120.500 0.303 0.000 2.548 110 R HA 0.483 4.723 4.340 -0.165 0.000 0.280 110 R C -1.610 174.816 176.300 0.209 0.000 1.061 110 R CA -0.726 55.532 56.100 0.264 0.000 0.915 110 R CB 1.238 31.601 30.300 0.105 0.000 1.210 110 R HN 0.261 nan 8.270 nan 0.000 0.442 111 I N -0.195 120.376 120.570 0.001 0.000 2.769 111 I HA 0.573 4.644 4.170 -0.165 0.000 0.298 111 I C -1.553 174.535 176.117 -0.049 0.000 1.128 111 I CA -1.048 60.228 61.300 -0.039 0.000 1.031 111 I CB 2.800 40.723 38.000 -0.128 0.000 1.235 111 I HN 0.418 nan 8.210 nan 0.000 0.423 112 D N 6.201 126.622 120.400 0.035 0.000 2.453 112 D HA 0.569 5.109 4.640 -0.165 0.000 0.238 112 D C -0.791 175.649 176.300 0.233 0.000 1.088 112 D CA 0.032 54.086 54.000 0.089 0.000 0.854 112 D CB 1.926 42.736 40.800 0.016 0.000 1.076 112 D HN 0.442 nan 8.370 nan 0.000 0.533 113 L N 1.824 123.204 121.223 0.261 0.000 2.272 113 L HA 0.650 4.890 4.340 -0.165 0.000 0.289 113 L C 0.552 177.643 176.870 0.367 0.000 1.032 113 L CA -1.040 53.974 54.840 0.291 0.000 0.810 113 L CB 1.444 43.611 42.059 0.180 0.000 1.205 113 L HN 0.347 nan 8.230 nan 0.000 0.422 114 A N 5.150 128.155 122.820 0.310 0.000 2.425 114 A HA 0.610 4.831 4.320 -0.165 0.000 0.249 114 A C -0.217 177.409 177.584 0.070 0.000 1.084 114 A CA -0.136 51.937 52.037 0.059 0.000 0.781 114 A CB 0.053 19.079 19.000 0.045 0.000 1.019 114 A HN 0.694 nan 8.150 nan 0.000 0.490 115 I N 2.802 123.414 120.570 0.070 0.000 2.405 115 I HA 0.343 4.414 4.170 -0.165 0.000 0.280 115 I C 0.389 176.572 176.117 0.110 0.000 1.027 115 I CA -0.105 61.253 61.300 0.095 0.000 1.161 115 I CB 1.495 39.565 38.000 0.117 0.000 1.300 115 I HN 0.793 nan 8.210 nan 0.000 0.463 116 T N 0.591 115.168 114.554 0.039 0.000 2.907 116 T HA 0.360 4.611 4.350 -0.165 0.000 0.290 116 T C 0.854 175.548 174.700 -0.010 0.000 1.066 116 T CA -0.852 61.253 62.100 0.008 0.000 1.012 116 T CB 2.348 71.122 68.868 -0.156 0.000 1.184 116 T HN 0.542 nan 8.240 nan 0.000 0.522 117 K N -0.009 120.382 120.400 -0.016 0.000 2.044 117 K HA -0.172 4.049 4.320 -0.165 0.000 0.210 117 K C 0.728 177.303 176.600 -0.041 0.000 1.049 117 K CA 2.085 58.361 56.287 -0.019 0.000 0.927 117 K CB -0.275 32.215 32.500 -0.017 0.000 0.713 117 K HN 0.589 nan 8.250 nan 0.000 0.443 118 D N -0.025 120.333 120.400 -0.070 0.000 2.336 118 D HA 0.190 4.731 4.640 -0.165 0.000 0.228 118 D C 0.172 176.421 176.300 -0.084 0.000 1.120 118 D CA 0.696 54.650 54.000 -0.077 0.000 0.839 118 D CB 0.810 41.554 40.800 -0.093 0.000 0.932 118 D HN 0.483 nan 8.370 nan 0.000 0.509 119 G N -0.029 108.730 108.800 -0.068 0.000 2.359 119 G HA2 0.118 3.979 3.960 -0.165 0.000 0.314 119 G HA3 0.118 3.979 3.960 -0.165 0.000 0.314 119 G C -1.561 173.313 174.900 -0.043 0.000 1.364 119 G CA -1.015 44.048 45.100 -0.061 0.000 0.978 119 G HN 0.060 nan 8.290 nan 0.000 0.615 120 I N 1.489 122.047 120.570 -0.020 0.000 2.389 120 I HA 0.721 4.792 4.170 -0.165 0.000 0.288 120 I C 0.901 177.027 176.117 0.015 0.000 0.999 120 I CA 0.629 61.943 61.300 0.024 0.000 1.129 120 I CB 1.469 39.510 38.000 0.068 0.000 1.288 120 I HN 1.443 nan 8.210 nan 0.000 0.444 121 G N 5.871 114.698 108.800 0.046 0.000 2.419 121 G HA2 0.189 4.050 3.960 -0.165 0.000 0.061 121 G HA3 0.189 4.050 3.960 -0.165 0.000 0.061 121 G C -1.318 173.707 174.900 0.209 0.000 0.907 121 G CA -0.286 44.867 45.100 0.088 0.000 1.174 121 G HN 0.537 nan 8.290 nan 0.000 0.468 122 F N -0.507 119.474 119.950 0.051 0.000 2.686 122 F HA 0.881 5.310 4.527 -0.164 0.000 0.311 122 F C -0.327 175.489 175.800 0.026 0.000 1.128 122 F CA -1.531 56.515 58.000 0.077 0.000 0.946 122 F CB 1.011 40.074 39.000 0.106 0.000 1.336 122 F HN 0.447 nan 8.300 nan 0.000 0.457 123 R N 1.749 122.395 120.500 0.243 0.000 2.537 123 R HA 0.170 4.411 4.340 -0.165 0.000 0.280 123 R C 0.210 176.589 176.300 0.131 0.000 1.058 123 R CA -0.353 55.802 56.100 0.092 0.000 1.057 123 R CB 0.702 31.094 30.300 0.154 0.000 0.973 123 R HN 0.813 nan 8.270 nan 0.000 0.438 128 W N 0.808 121.955 121.300 -0.255 0.000 2.389 128 W HA -0.210 4.351 4.660 -0.165 0.000 0.267 128 W C 0.578 177.072 176.519 -0.042 0.000 1.219 128 W CA 1.012 58.324 57.345 -0.055 0.000 1.189 128 W CB -0.881 28.649 29.460 0.116 0.000 1.129 128 W HN 0.528 nan 8.180 nan 0.000 0.581 129 W N 2.270 123.043 121.300 -0.879 0.000 3.256 129 W HA 0.448 5.009 4.660 -0.165 0.000 0.269 129 W C 0.211 176.450 176.519 -0.468 0.000 1.310 129 W CA -0.342 56.436 57.345 -0.945 0.000 1.673 129 W CB -0.642 28.104 29.460 -1.190 0.000 1.115 129 W HN -0.265 nan 8.180 nan 0.000 0.686 130 K N 1.386 121.392 120.400 -0.657 0.000 2.324 130 K HA 0.444 4.665 4.320 -0.165 0.000 0.253 130 K C -1.256 175.132 176.600 -0.354 0.000 0.932 130 K CA -1.061 54.922 56.287 -0.506 0.000 0.799 130 K CB 1.644 33.729 32.500 -0.691 0.000 1.154 130 K HN 0.018 nan 8.250 nan 0.000 0.425 131 I N 3.972 124.369 120.570 -0.289 0.000 2.440 131 I HA 0.213 4.284 4.170 -0.165 0.000 0.294 131 I C -0.997 174.924 176.117 -0.327 0.000 0.995 131 I CA -0.515 60.616 61.300 -0.282 0.000 1.306 131 I CB 1.601 39.459 38.000 -0.237 0.000 1.407 131 I HN 0.359 nan 8.210 nan 0.000 0.501 132 V N 6.794 126.420 119.914 -0.479 0.000 2.368 132 V HA 0.208 4.229 4.120 -0.165 0.000 0.266 132 V C -0.356 175.462 176.094 -0.460 0.000 1.045 132 V CA -0.524 61.442 62.300 -0.557 0.000 0.899 132 V CB 0.920 32.151 31.823 -0.986 0.000 1.006 132 V HN 0.690 nan 8.190 nan 0.000 0.470 133 D N 5.311 125.552 120.400 -0.266 0.000 2.277 133 D HA 0.516 5.057 4.640 -0.165 0.000 0.249 133 D C -0.238 175.995 176.300 -0.111 0.000 1.134 133 D CA -0.159 53.745 54.000 -0.160 0.000 0.863 133 D CB 0.862 41.595 40.800 -0.111 0.000 1.143 133 D HN 0.590 nan 8.370 nan 0.000 0.458 134 I N -0.105 120.436 120.570 -0.047 0.000 2.828 134 I HA 0.507 4.578 4.170 -0.165 0.000 0.302 134 I C -0.521 175.619 176.117 0.040 0.000 1.101 134 I CA -0.788 60.521 61.300 0.014 0.000 1.031 134 I CB 2.500 40.554 38.000 0.089 0.000 1.231 134 I HN 0.084 nan 8.210 nan 0.000 0.427 135 D N 1.769 122.197 120.400 0.046 0.000 2.392 135 D HA 0.198 4.738 4.640 -0.165 0.000 0.206 135 D C 0.095 176.439 176.300 0.075 0.000 1.046 135 D CA 0.834 54.867 54.000 0.054 0.000 0.865 135 D CB 0.977 41.800 40.800 0.038 0.000 0.969 135 D HN 0.696 nan 8.370 nan 0.000 0.509 136 E N -0.603 119.648 120.200 0.086 0.000 2.401 136 E HA 0.251 4.501 4.350 -0.165 0.000 0.280 136 E C -1.819 174.857 176.600 0.127 0.000 1.039 136 E CA -0.698 55.764 56.400 0.104 0.000 0.814 136 E CB 2.277 32.031 29.700 0.091 0.000 1.275 136 E HN -0.032 nan 8.360 nan 0.000 0.448 137 C N 4.603 123.994 119.300 0.151 0.000 2.335 137 C HA 0.522 4.883 4.460 -0.165 0.000 0.318 137 C C -1.883 173.240 174.990 0.221 0.000 1.150 137 C CA -1.946 57.182 59.018 0.183 0.000 1.466 137 C CB 0.190 28.031 27.740 0.169 0.000 2.024 137 C HN 0.564 nan 8.230 nan 0.000 0.429 138 P HA -0.121 nan 4.420 nan 0.000 0.218 138 P C 1.666 179.216 177.300 0.417 0.000 1.149 138 P CA 1.684 64.918 63.100 0.224 0.000 0.817 138 P CB -0.046 31.684 31.700 0.050 0.000 0.785 139 V N -3.939 116.226 119.914 0.418 0.000 2.515 139 V HA -0.191 3.830 4.120 -0.165 0.000 0.250 139 V C 2.068 178.164 176.094 0.003 0.000 1.058 139 V CA 1.413 63.847 62.300 0.224 0.000 1.064 139 V CB -1.839 30.063 31.823 0.131 0.000 0.675 139 V HN -0.043 nan 8.190 nan 0.000 0.461 140 F N 2.085 122.029 119.950 -0.011 0.000 2.149 140 F HA 0.504 4.931 4.527 -0.166 0.000 0.294 140 F C 1.412 177.215 175.800 0.005 0.000 1.095 140 F CA 1.439 59.417 58.000 -0.036 0.000 1.276 140 F CB 0.064 39.059 39.000 -0.009 0.000 1.023 140 F HN 0.615 nan 8.300 nan 0.000 0.480 141 G N -0.012 108.941 108.800 0.255 0.000 2.373 141 G HA2 -0.191 3.669 3.960 -0.165 0.000 0.634 141 G HA3 -0.191 3.669 3.960 -0.165 0.000 0.634 141 G C 0.286 175.322 174.900 0.227 0.000 1.267 141 G CA -0.295 44.897 45.100 0.154 0.000 1.008 141 G HN 0.435 nan 8.290 nan 0.000 0.497 142 K N -1.227 119.262 120.400 0.147 0.000 2.209 142 K HA -0.025 4.196 4.320 -0.165 0.000 0.204 142 K C 2.113 178.831 176.600 0.197 0.000 1.048 142 K CA 2.325 58.700 56.287 0.147 0.000 0.940 142 K CB -0.540 32.022 32.500 0.103 0.000 0.729 142 K HN 0.382 nan 8.250 nan 0.000 0.451 143 T N 1.325 116.025 114.554 0.243 0.000 2.778 143 T HA -0.198 4.052 4.350 -0.165 0.000 0.269 143 T C 2.117 176.990 174.700 0.288 0.000 1.050 143 T CA 1.794 64.071 62.100 0.294 0.000 1.137 143 T CB -0.389 68.669 68.868 0.316 0.000 0.860 143 T HN 0.630 nan 8.240 nan 0.000 0.468 144 S N 1.568 117.438 115.700 0.283 0.000 2.387 144 S HA -0.082 4.288 4.470 -0.165 0.000 0.226 144 S C 2.029 176.719 174.600 0.150 0.000 1.026 144 S CA 0.766 59.033 58.200 0.112 0.000 0.972 144 S CB -0.379 62.854 63.200 0.056 0.000 0.814 144 S HN 0.459 nan 8.310 nan 0.000 0.477 145 R N 1.599 122.195 120.500 0.160 0.000 2.096 145 R HA -0.186 4.055 4.340 -0.165 0.000 0.240 145 R C 2.541 178.932 176.300 0.152 0.000 1.139 145 R CA 1.927 58.108 56.100 0.135 0.000 0.952 145 R CB -0.473 29.894 30.300 0.112 0.000 0.854 145 R HN 0.751 nan 8.270 nan 0.000 0.436 146 E N -0.299 120.016 120.200 0.191 0.000 2.058 146 E HA -0.219 4.032 4.350 -0.165 0.000 0.194 146 E C 1.770 178.537 176.600 0.278 0.000 0.997 146 E CA 1.385 57.911 56.400 0.210 0.000 0.801 146 E CB -0.176 29.680 29.700 0.259 0.000 0.746 146 E HN 0.482 nan 8.360 nan 0.000 0.450 147 A N 1.020 124.090 122.820 0.417 0.000 1.898 147 A HA -0.131 4.090 4.320 -0.165 0.000 0.216 147 A C 2.208 180.033 177.584 0.402 0.000 1.181 147 A CA 1.372 53.741 52.037 0.553 0.000 0.620 147 A CB -0.609 18.674 19.000 0.471 0.000 0.819 147 A HN 0.363 nan 8.150 nan 0.000 0.442 148 I N 0.331 121.055 120.570 0.257 0.000 2.179 148 I HA -0.311 3.760 4.170 -0.165 0.000 0.242 148 I C 2.680 178.896 176.117 0.165 0.000 1.088 148 I CA 1.899 63.320 61.300 0.202 0.000 1.357 148 I CB -0.472 37.613 38.000 0.141 0.000 1.051 148 I HN 0.670 nan 8.210 nan 0.000 0.409 149 E N 1.125 121.401 120.200 0.126 0.000 2.077 149 E HA -0.227 4.024 4.350 -0.165 0.000 0.193 149 E C 2.199 178.821 176.600 0.037 0.000 0.989 149 E CA 0.780 57.223 56.400 0.072 0.000 0.800 149 E CB -0.252 29.478 29.700 0.050 0.000 0.746 149 E HN 0.347 nan 8.360 nan 0.000 0.452 150 R N 0.452 120.947 120.500 -0.008 0.000 2.096 150 R HA -0.074 4.166 4.340 -0.165 0.000 0.235 150 R C 2.444 178.689 176.300 -0.092 0.000 1.127 150 R CA 0.857 56.825 56.100 -0.221 0.000 0.968 150 R CB -0.927 28.957 30.300 -0.692 0.000 0.861 150 R HN 0.302 nan 8.270 nan 0.000 0.440 151 L N 1.771 123.131 121.223 0.229 0.000 2.046 151 L HA -0.117 4.124 4.340 -0.165 0.000 0.208 151 L C 1.915 178.917 176.870 0.220 0.000 1.077 151 L CA 1.833 56.938 54.840 0.441 0.000 0.747 151 L CB -0.385 41.961 42.059 0.479 0.000 0.896 151 L HN -0.022 nan 8.230 nan 0.000 0.432 152 K N -0.436 120.043 120.400 0.132 0.000 2.063 152 K HA -0.198 4.022 4.320 -0.165 0.000 0.208 152 K C 1.979 178.598 176.600 0.031 0.000 1.048 152 K CA 1.904 58.231 56.287 0.066 0.000 0.928 152 K CB -0.167 32.364 32.500 0.051 0.000 0.713 152 K HN 0.471 nan 8.250 nan 0.000 0.442 153 E N 0.046 120.271 120.200 0.041 0.000 2.051 153 E HA -0.195 4.056 4.350 -0.165 0.000 0.192 153 E C 1.823 178.423 176.600 -0.000 0.000 0.991 153 E CA 1.014 57.446 56.400 0.055 0.000 0.799 153 E CB -0.162 29.601 29.700 0.105 0.000 0.748 153 E HN 0.176 nan 8.360 nan 0.000 0.449 154 F N 1.508 121.250 119.950 -0.347 0.000 2.069 154 F HA -0.218 4.210 4.527 -0.166 0.000 0.298 154 F C 1.994 177.508 175.800 -0.477 0.000 1.113 154 F CA 1.365 58.881 58.000 -0.806 0.000 1.214 154 F CB -0.413 38.275 39.000 -0.520 0.000 0.978 154 F HN -0.059 nan 8.300 nan 0.000 0.474 155 I N -0.010 120.395 120.570 -0.275 0.000 2.226 155 I HA -0.284 3.787 4.170 -0.165 0.000 0.245 155 I C 2.531 178.508 176.117 -0.232 0.000 1.100 155 I CA 1.869 62.983 61.300 -0.309 0.000 1.374 155 I CB -0.533 37.391 38.000 -0.127 0.000 1.057 155 I HN 0.264 nan 8.210 nan 0.000 0.413 156 E N 1.169 121.287 120.200 -0.138 0.000 2.046 156 E HA -0.226 4.024 4.350 -0.165 0.000 0.190 156 E C 1.907 178.449 176.600 -0.096 0.000 0.982 156 E CA 1.277 57.623 56.400 -0.090 0.000 0.800 156 E CB 0.063 29.740 29.700 -0.040 0.000 0.756 156 E HN 0.503 nan 8.360 nan 0.000 0.449 157 E N -0.256 119.890 120.200 -0.090 0.000 2.299 157 E HA -0.064 4.187 4.350 -0.165 0.000 0.193 157 E C 1.341 177.896 176.600 -0.077 0.000 0.998 157 E CA 0.427 56.812 56.400 -0.025 0.000 0.851 157 E CB 0.282 30.062 29.700 0.134 0.000 0.795 157 E HN 0.197 nan 8.360 nan 0.000 0.492 158 E N 0.482 120.542 120.200 -0.234 0.000 2.481 158 E HA 0.029 4.280 4.350 -0.165 0.000 0.198 158 E C -0.311 176.128 176.600 -0.269 0.000 1.027 158 E CA 0.009 56.244 56.400 -0.274 0.000 0.900 158 E CB 0.522 29.925 29.700 -0.495 0.000 0.993 158 E HN -0.030 nan 8.360 nan 0.000 0.482 159 K N 0.727 120.994 120.400 -0.223 0.000 3.419 159 K HA -0.186 4.035 4.320 -0.165 0.000 0.272 159 K C -0.099 176.380 176.600 -0.201 0.000 0.973 159 K CA 0.523 56.707 56.287 -0.171 0.000 0.749 159 K CB -2.353 30.075 32.500 -0.121 0.000 1.403 159 K HN 0.318 nan 8.250 nan 0.000 0.456 160 I N 0.905 121.319 120.570 -0.261 0.000 2.441 160 I HA 0.010 4.081 4.170 -0.165 0.000 0.287 160 I C 1.276 177.333 176.117 -0.099 0.000 1.049 160 I CA -0.374 60.783 61.300 -0.237 0.000 1.381 160 I CB 1.310 39.082 38.000 -0.380 0.000 1.409 160 I HN 0.247 nan 8.210 nan 0.000 0.523 161 S N 6.979 122.664 115.700 -0.026 0.000 2.516 161 S HA 0.351 4.722 4.470 -0.165 0.000 0.282 161 S C -0.250 174.407 174.600 0.095 0.000 1.286 161 S CA -0.704 57.520 58.200 0.041 0.000 1.066 161 S CB 0.509 63.745 63.200 0.060 0.000 0.884 161 S HN 0.475 nan 8.310 nan 0.000 0.491 162 V N 2.804 122.764 119.914 0.076 0.000 3.204 162 V HA 0.692 4.713 4.120 -0.165 0.000 0.316 162 V C -0.283 175.918 176.094 0.177 0.000 1.160 162 V CA -1.482 60.878 62.300 0.100 0.000 1.044 162 V CB 0.781 32.646 31.823 0.070 0.000 1.136 162 V HN 0.969 nan 8.190 nan 0.000 0.455 163 W N 3.355 124.634 121.300 -0.034 0.000 2.303 163 W HA 0.395 4.955 4.660 -0.166 0.000 0.318 163 W C 0.041 176.549 176.519 -0.019 0.000 1.362 163 W CA -0.638 56.687 57.345 -0.033 0.000 1.234 163 W CB 0.141 29.552 29.460 -0.083 0.000 1.248 163 W HN 0.882 nan 8.180 nan 0.000 0.546 164 N N 6.308 125.216 118.700 0.347 0.000 2.485 164 N HA 0.118 4.759 4.740 -0.165 0.000 0.243 164 N C 0.872 176.410 175.510 0.047 0.000 0.987 164 N CA -0.105 53.012 53.050 0.112 0.000 0.940 164 N CB 0.313 38.869 38.487 0.115 0.000 1.122 164 N HN 0.522 nan 8.380 nan 0.000 0.509 165 I N 2.807 123.221 120.570 -0.259 0.000 2.394 165 I HA -0.200 3.870 4.170 -0.165 0.000 0.251 165 I C 1.988 178.079 176.117 -0.044 0.000 1.136 165 I CA 0.851 61.942 61.300 -0.347 0.000 1.425 165 I CB 0.090 37.776 38.000 -0.524 0.000 1.079 165 I HN 0.489 nan 8.210 nan 0.000 0.425 166 K N 0.802 121.183 120.400 -0.032 0.000 2.147 166 K HA -0.156 4.065 4.320 -0.165 0.000 0.205 166 K C 1.653 178.293 176.600 0.067 0.000 1.049 166 K CA 1.267 57.559 56.287 0.008 0.000 0.936 166 K CB 0.014 32.505 32.500 -0.015 0.000 0.722 166 K HN 0.320 nan 8.250 nan 0.000 0.446 167 K N -0.299 120.159 120.400 0.097 0.000 2.412 167 K HA 0.026 4.247 4.320 -0.165 0.000 0.202 167 K C -0.625 176.078 176.600 0.171 0.000 1.102 167 K CA 0.004 56.359 56.287 0.114 0.000 1.027 167 K CB 0.847 33.400 32.500 0.088 0.000 0.931 167 K HN -0.088 nan 8.250 nan 0.000 0.557 168 D N 2.373 122.931 120.400 0.264 0.000 2.705 168 D HA -0.152 4.388 4.640 -0.165 0.000 0.240 168 D C -1.010 175.439 176.300 0.247 0.000 1.137 168 D CA 1.181 55.410 54.000 0.381 0.000 0.677 168 D CB -0.745 40.237 40.800 0.304 0.000 1.049 168 D HN 0.339 nan 8.370 nan 0.000 0.427 169 E N -0.784 119.567 120.200 0.251 0.000 2.359 169 E HA 0.775 5.025 4.350 -0.165 0.000 0.266 169 E C 0.470 177.180 176.600 0.183 0.000 0.920 169 E CA -0.696 55.801 56.400 0.161 0.000 0.788 169 E CB 2.130 31.903 29.700 0.121 0.000 1.279 169 E HN 0.256 nan 8.360 nan 0.000 0.438 170 G N 0.337 109.213 108.800 0.127 0.000 2.525 170 G HA2 -0.175 3.686 3.960 -0.165 0.000 0.685 170 G HA3 -0.175 3.686 3.960 -0.165 0.000 0.685 170 G C -0.781 174.193 174.900 0.124 0.000 1.285 170 G CA -0.509 44.674 45.100 0.138 0.000 0.849 170 G HN 0.462 nan 8.290 nan 0.000 0.653 171 F N 1.495 121.441 119.950 -0.007 0.000 2.164 171 F HA 0.525 4.953 4.527 -0.165 0.000 0.287 171 F C 1.311 177.105 175.800 -0.010 0.000 1.086 171 F CA 0.886 58.880 58.000 -0.011 0.000 1.249 171 F CB -0.095 38.889 39.000 -0.026 0.000 1.059 171 F HN 0.565 nan 8.300 nan 0.000 0.490 172 L N 2.087 123.210 121.223 -0.165 0.000 2.319 172 L HA 0.293 4.534 4.340 -0.165 0.000 0.280 172 L C 0.718 177.503 176.870 -0.142 0.000 1.099 172 L CA 0.053 54.737 54.840 -0.261 0.000 0.828 172 L CB 0.708 42.713 42.059 -0.091 0.000 1.150 172 L HN 0.137 nan 8.230 nan 0.000 0.442 173 R N 3.849 124.233 120.500 -0.193 0.000 2.144 173 R HA 0.256 4.497 4.340 -0.165 0.000 0.195 173 R C -0.592 175.530 176.300 -0.297 0.000 1.077 173 R CA 0.633 56.536 56.100 -0.329 0.000 1.120 173 R CB 0.029 29.978 30.300 -0.585 0.000 1.060 173 R HN 0.554 nan 8.270 nan 0.000 0.520 174 Y N -0.392 119.951 120.300 0.072 0.000 2.524 174 Y HA 0.485 4.937 4.550 -0.164 0.000 0.347 174 Y C -0.300 175.686 175.900 0.144 0.000 1.005 174 Y CA -0.945 57.233 58.100 0.130 0.000 1.025 174 Y CB 2.171 40.683 38.460 0.087 0.000 1.275 174 Y HN -0.177 nan 8.280 nan 0.000 0.460 175 M N 3.505 123.281 119.600 0.294 0.000 2.072 175 M HA 0.655 5.036 4.480 -0.165 0.000 0.331 175 M C -2.087 174.239 176.300 0.044 0.000 1.004 175 M CA -0.644 54.740 55.300 0.140 0.000 0.952 175 M CB 0.524 33.237 32.600 0.188 0.000 1.511 175 M HN 0.442 nan 8.290 nan 0.000 0.422 176 V N 6.688 126.567 119.914 -0.059 0.000 2.394 176 V HA 0.446 4.467 4.120 -0.165 0.000 0.282 176 V C -0.257 175.726 176.094 -0.184 0.000 1.031 176 V CA -0.561 61.689 62.300 -0.083 0.000 0.881 176 V CB 1.447 33.235 31.823 -0.058 0.000 0.982 176 V HN 0.821 nan 8.190 nan 0.000 0.451 177 L N 6.354 127.434 121.223 -0.238 0.000 2.322 177 L HA 0.674 4.915 4.340 -0.165 0.000 0.281 177 L C 0.034 176.802 176.870 -0.169 0.000 1.014 177 L CA -0.480 54.163 54.840 -0.328 0.000 0.815 177 L CB 1.675 43.364 42.059 -0.617 0.000 1.247 177 L HN 0.586 nan 8.230 nan 0.000 0.421 178 R N 2.520 122.997 120.500 -0.039 0.000 2.807 178 R HA 0.616 4.857 4.340 -0.165 0.000 0.276 178 R C -1.279 175.096 176.300 0.124 0.000 0.979 178 R CA -0.872 55.298 56.100 0.116 0.000 0.928 178 R CB 2.885 33.185 30.300 -0.000 0.000 1.191 178 R HN 0.678 nan 8.270 nan 0.000 0.471 179 E N 0.048 120.297 120.200 0.082 0.000 2.392 179 E HA 0.428 4.679 4.350 -0.165 0.000 0.279 179 E C -1.075 175.439 176.600 -0.144 0.000 0.964 179 E CA -1.185 55.180 56.400 -0.059 0.000 0.777 179 E CB 1.855 31.497 29.700 -0.096 0.000 1.249 179 E HN 0.638 nan 8.360 nan 0.000 0.449 180 G N 2.171 110.891 108.800 -0.134 0.000 2.350 180 G HA2 0.164 4.025 3.960 -0.165 0.000 0.306 180 G HA3 0.164 4.025 3.960 -0.165 0.000 0.306 180 G C 0.468 175.237 174.900 -0.218 0.000 1.094 180 G CA -0.596 44.414 45.100 -0.150 0.000 0.953 180 G HN 0.347 nan 8.290 nan 0.000 0.420 181 K N 2.463 122.639 120.400 -0.374 0.000 2.147 181 K HA -0.036 4.185 4.320 -0.165 0.000 0.205 181 K C 1.126 177.313 176.600 -0.688 0.000 1.049 181 K CA 0.988 56.900 56.287 -0.625 0.000 0.936 181 K CB -0.114 31.755 32.500 -1.051 0.000 0.722 181 K HN 0.595 nan 8.250 nan 0.000 0.446 182 F N 0.290 120.157 119.950 -0.139 0.000 2.695 182 F HA 0.053 4.481 4.527 -0.166 0.000 0.303 182 F C 1.924 177.699 175.800 -0.042 0.000 1.091 182 F CA 0.609 58.559 58.000 -0.084 0.000 1.300 182 F CB 0.025 38.973 39.000 -0.086 0.000 1.071 182 F HN 0.014 nan 8.300 nan 0.000 0.578 183 T N -4.497 110.088 114.554 0.051 0.000 2.959 183 T HA 0.150 4.401 4.350 -0.165 0.000 0.254 183 T C 0.778 175.489 174.700 0.017 0.000 1.003 183 T CA 0.262 62.386 62.100 0.041 0.000 0.950 183 T CB -0.078 68.804 68.868 0.024 0.000 1.090 183 T HN 0.241 nan 8.240 nan 0.000 0.503 184 E N 0.876 121.065 120.200 -0.018 0.000 3.170 184 E HA -0.174 4.077 4.350 -0.165 0.000 0.284 184 E C -0.510 176.097 176.600 0.012 0.000 0.967 184 E CA 0.665 57.059 56.400 -0.010 0.000 0.919 184 E CB -1.642 28.070 29.700 0.020 0.000 1.469 184 E HN 0.738 nan 8.360 nan 0.000 0.444 185 E N 0.335 120.536 120.200 0.002 0.000 2.313 185 E HA 0.427 4.678 4.350 -0.165 0.000 0.272 185 E C -0.398 176.197 176.600 -0.007 0.000 1.038 185 E CA -0.389 56.026 56.400 0.026 0.000 0.863 185 E CB 1.780 31.497 29.700 0.027 0.000 1.060 185 E HN -0.085 nan 8.360 nan 0.000 0.402 186 V N 3.350 123.267 119.914 0.005 0.000 2.709 186 V HA 0.370 4.391 4.120 -0.165 0.000 0.308 186 V C -0.448 175.600 176.094 -0.077 0.000 1.062 186 V CA -0.788 61.437 62.300 -0.126 0.000 0.901 186 V CB 1.747 33.331 31.823 -0.397 0.000 1.003 186 V HN 0.676 nan 8.190 nan 0.000 0.425 187 M N 5.130 124.665 119.600 -0.109 0.000 2.383 187 M HA 0.809 5.190 4.480 -0.165 0.000 0.325 187 M C -1.914 174.303 176.300 -0.138 0.000 1.092 187 M CA -0.566 54.711 55.300 -0.039 0.000 0.961 187 M CB 1.968 34.556 32.600 -0.020 0.000 1.672 187 M HN 0.551 nan 8.290 nan 0.000 0.438 188 V N 4.878 124.732 119.914 -0.100 0.000 2.604 188 V HA 0.640 4.660 4.120 -0.165 0.000 0.305 188 V C -1.515 174.365 176.094 -0.356 0.000 1.043 188 V CA -0.425 61.691 62.300 -0.307 0.000 0.888 188 V CB 2.109 33.697 31.823 -0.391 0.000 0.995 188 V HN 0.990 nan 8.190 nan 0.000 0.429 189 N N 4.989 123.425 118.700 -0.441 0.000 2.461 189 N HA 0.482 5.123 4.740 -0.165 0.000 0.284 189 N C -1.612 173.693 175.510 -0.341 0.000 1.049 189 N CA -0.413 52.489 53.050 -0.248 0.000 0.889 189 N CB 1.124 39.541 38.487 -0.118 0.000 1.365 189 N HN 0.409 nan 8.380 nan 0.000 0.499 190 F N 2.649 122.716 119.950 0.195 0.000 2.390 190 F HA 0.357 4.786 4.527 -0.164 0.000 0.361 190 F C 0.289 176.235 175.800 0.244 0.000 1.124 190 F CA -0.773 57.337 58.000 0.183 0.000 1.149 190 F CB 0.945 40.042 39.000 0.162 0.000 1.160 190 F HN 0.063 nan 8.300 nan 0.000 0.501 191 V N 3.127 123.218 119.914 0.294 0.000 2.407 191 V HA 0.630 4.651 4.120 -0.165 0.000 0.278 191 V C 0.159 176.298 176.094 0.074 0.000 1.037 191 V CA -0.461 61.957 62.300 0.197 0.000 0.900 191 V CB 1.396 33.314 31.823 0.160 0.000 0.983 191 V HN 0.890 nan 8.190 nan 0.000 0.459 192 T N 2.374 116.932 114.554 0.007 0.000 2.838 192 T HA 0.634 4.885 4.350 -0.165 0.000 0.292 192 T C -0.481 174.129 174.700 -0.150 0.000 1.113 192 T CA -1.054 60.882 62.100 -0.274 0.000 1.008 192 T CB 2.316 70.768 68.868 -0.693 0.000 1.259 192 T HN 0.329 nan 8.240 nan 0.000 0.520 193 K N 0.680 120.980 120.400 -0.168 0.000 2.488 193 K HA 0.462 4.683 4.320 -0.165 0.000 0.255 193 K C 0.051 176.809 176.600 0.263 0.000 1.036 193 K CA -0.601 55.704 56.287 0.030 0.000 0.990 193 K CB 0.144 32.663 32.500 0.032 0.000 1.304 193 K HN 0.727 nan 8.250 nan 0.000 0.505 194 E N -0.227 120.117 120.200 0.240 0.000 2.442 194 E HA 0.360 4.610 4.350 -0.165 0.000 0.262 194 E C 0.448 177.307 176.600 0.432 0.000 1.004 194 E CA 0.743 57.318 56.400 0.292 0.000 0.928 194 E CB 0.324 30.116 29.700 0.153 0.000 0.937 194 E HN 0.689 nan 8.360 nan 0.000 0.446 195 G N 1.902 110.970 108.800 0.447 0.000 2.345 195 G HA2 0.195 4.055 3.960 -0.165 0.000 0.285 195 G HA3 0.195 4.055 3.960 -0.165 0.000 0.285 195 G C -1.496 173.556 174.900 0.252 0.000 1.297 195 G CA -1.086 44.121 45.100 0.179 0.000 0.875 195 G HN 0.469 nan 8.290 nan 0.000 0.506 196 N N -0.266 118.278 118.700 -0.260 0.000 2.504 196 N HA 0.495 5.136 4.740 -0.165 0.000 0.280 196 N C -0.897 174.296 175.510 -0.528 0.000 1.052 196 N CA -0.503 52.456 53.050 -0.152 0.000 0.887 196 N CB 2.475 40.901 38.487 -0.102 0.000 1.323 196 N HN 0.539 nan 8.380 nan 0.000 0.509 197 L N 3.500 124.221 121.223 -0.837 0.000 2.361 197 L HA 0.476 4.717 4.340 -0.165 0.000 0.278 197 L C -2.159 174.505 176.870 -0.343 0.000 1.113 197 L CA -1.459 52.983 54.840 -0.664 0.000 0.849 197 L CB 0.070 41.366 42.059 -1.272 0.000 1.155 197 L HN 0.431 nan 8.230 nan 0.000 0.452 198 P HA -0.033 nan 4.420 nan 0.000 0.266 198 P C -1.045 176.285 177.300 0.049 0.000 1.193 198 P CA -0.169 62.877 63.100 -0.090 0.000 0.770 198 P CB 0.289 31.877 31.700 -0.186 0.000 0.836 199 D N 3.962 124.390 120.400 0.045 0.000 2.570 199 D HA -0.067 4.474 4.640 -0.165 0.000 0.243 199 D C -1.357 174.872 176.300 -0.118 0.000 1.171 199 D CA -1.068 52.890 54.000 -0.070 0.000 0.879 199 D CB 0.393 41.203 40.800 0.015 0.000 1.143 199 D HN 0.227 nan 8.370 nan 0.000 0.511 200 P HA 0.016 nan 4.420 nan 0.000 0.251 200 P C 1.157 178.260 177.300 -0.327 0.000 1.223 200 P CA 0.104 62.815 63.100 -0.649 0.000 0.796 200 P CB 0.372 31.589 31.700 -0.805 0.000 1.068 201 T N 0.555 114.867 114.554 -0.402 0.000 2.803 201 T HA -0.111 4.140 4.350 -0.165 0.000 0.269 201 T C 1.466 176.067 174.700 -0.164 0.000 1.052 201 T CA 1.592 63.547 62.100 -0.242 0.000 1.136 201 T CB -0.860 67.875 68.868 -0.221 0.000 0.864 201 T HN 0.322 nan 8.240 nan 0.000 0.467 202 N N -0.576 118.004 118.700 -0.201 0.000 2.461 202 N HA 0.063 4.704 4.740 -0.165 0.000 0.188 202 N C 0.625 175.762 175.510 -0.622 0.000 1.134 202 N CA 0.315 53.140 53.050 -0.375 0.000 0.878 202 N CB 0.152 38.371 38.487 -0.446 0.000 0.972 202 N HN 0.436 nan 8.380 nan 0.000 0.456 203 Y N -1.283 118.835 120.300 -0.303 0.000 2.483 203 Y HA 0.308 4.759 4.550 -0.166 0.000 0.258 203 Y C -0.232 175.164 175.900 -0.839 0.000 1.083 203 Y CA -0.177 57.609 58.100 -0.522 0.000 1.283 203 Y CB 0.576 38.659 38.460 -0.629 0.000 1.178 203 Y HN -0.138 nan 8.280 nan 0.000 0.515 204 F N 0.028 119.847 119.950 -0.218 0.000 2.563 204 F HA 0.364 4.792 4.527 -0.165 0.000 0.316 204 F C 0.243 175.850 175.800 -0.321 0.000 1.076 204 F CA -1.103 56.695 58.000 -0.335 0.000 0.921 204 F CB 1.467 40.319 39.000 -0.248 0.000 1.209 204 F HN -0.176 nan 8.300 nan 0.000 0.462 205 D N 1.872 122.089 120.400 -0.306 0.000 2.501 205 D HA 0.125 4.666 4.640 -0.165 0.000 0.224 205 D C -0.172 176.121 176.300 -0.013 0.000 1.202 205 D CA 0.251 54.161 54.000 -0.150 0.000 0.829 205 D CB 0.275 40.988 40.800 -0.145 0.000 1.023 205 D HN 0.082 nan 8.370 nan 0.000 0.499 206 F N 1.334 121.385 119.950 0.169 0.000 2.403 206 F HA 0.108 4.537 4.527 -0.164 0.000 0.320 206 F C 1.721 177.595 175.800 0.122 0.000 1.176 206 F CA -0.851 57.232 58.000 0.139 0.000 1.206 206 F CB 0.447 39.530 39.000 0.137 0.000 1.235 206 F HN -0.223 nan 8.300 nan 0.000 0.565 207 D N -0.552 120.047 120.400 0.331 0.000 2.178 207 D HA -0.080 4.461 4.640 -0.165 0.000 0.201 207 D C 0.407 176.838 176.300 0.217 0.000 0.980 207 D CA 1.355 55.486 54.000 0.218 0.000 0.842 207 D CB 0.102 40.998 40.800 0.160 0.000 0.948 207 D HN 0.217 nan 8.370 nan 0.000 0.472 208 S N -0.650 115.192 115.700 0.237 0.000 2.571 208 S HA 0.571 4.942 4.470 -0.165 0.000 0.284 208 S C -1.412 173.355 174.600 0.279 0.000 1.128 208 S CA -0.843 57.501 58.200 0.241 0.000 0.970 208 S CB 0.527 63.848 63.200 0.202 0.000 1.039 208 S HN 0.026 nan 8.310 nan 0.000 0.485 209 I N 4.621 125.387 120.570 0.326 0.000 2.436 209 I HA 0.458 4.529 4.170 -0.165 0.000 0.289 209 I C -1.257 175.138 176.117 0.463 0.000 1.010 209 I CA -0.629 60.873 61.300 0.336 0.000 1.098 209 I CB 1.599 39.785 38.000 0.310 0.000 1.266 209 I HN 0.602 nan 8.210 nan 0.000 0.434 210 Y N 4.207 124.687 120.300 0.299 0.000 2.485 210 Y HA 0.437 4.888 4.550 -0.164 0.000 0.345 210 Y C -0.865 175.354 175.900 0.531 0.000 0.998 210 Y CA -0.374 57.942 58.100 0.360 0.000 1.059 210 Y CB 2.325 40.846 38.460 0.103 0.000 1.234 210 Y HN 0.533 nan 8.280 nan 0.000 0.461 211 W N 3.593 125.211 121.300 0.529 0.000 2.471 211 W HA 0.690 5.251 4.660 -0.165 0.000 0.318 211 W C -1.464 175.243 176.519 0.313 0.000 1.034 211 W CA -1.254 56.368 57.345 0.462 0.000 1.224 211 W CB 1.622 31.405 29.460 0.538 0.000 1.335 211 W HN 0.320 nan 8.180 nan 0.000 0.452 212 S N 3.590 119.470 115.700 0.300 0.000 2.513 212 S HA 0.695 5.065 4.470 -0.165 0.000 0.299 212 S C -1.208 173.356 174.600 -0.061 0.000 1.087 212 S CA -0.745 57.467 58.200 0.020 0.000 1.012 212 S CB 1.987 65.238 63.200 0.086 0.000 1.044 212 S HN 0.197 nan 8.310 nan 0.000 0.485 213 V N 3.399 123.211 119.914 -0.170 0.000 2.378 213 V HA 0.360 4.380 4.120 -0.165 0.000 0.288 213 V C -0.195 175.854 176.094 -0.076 0.000 1.016 213 V CA -0.916 61.319 62.300 -0.108 0.000 0.840 213 V CB 1.298 33.022 31.823 -0.164 0.000 0.994 213 V HN 0.854 nan 8.190 nan 0.000 0.431 214 N N 4.859 123.515 118.700 -0.073 0.000 2.415 214 N HA 0.167 4.808 4.740 -0.165 0.000 0.250 214 N C 0.851 176.314 175.510 -0.079 0.000 1.127 214 N CA 0.030 53.014 53.050 -0.111 0.000 0.945 214 N CB 0.426 38.813 38.487 -0.166 0.000 1.196 214 N HN 0.512 nan 8.380 nan 0.000 0.499 215 R N 1.037 121.501 120.500 -0.060 0.000 2.334 215 R HA 0.071 4.311 4.340 -0.165 0.000 0.220 215 R C 0.383 176.665 176.300 -0.030 0.000 0.917 215 R CA -0.054 56.025 56.100 -0.034 0.000 1.073 215 R CB -0.017 30.268 30.300 -0.025 0.000 1.056 215 R HN 0.628 nan 8.270 nan 0.000 0.506 216 S N -0.264 115.408 115.700 -0.047 0.000 2.713 216 S HA 0.256 4.627 4.470 -0.165 0.000 0.283 216 S C 0.884 175.463 174.600 -0.035 0.000 1.161 216 S CA -0.868 57.312 58.200 -0.034 0.000 0.999 216 S CB 1.756 64.934 63.200 -0.037 0.000 1.039 216 S HN -0.128 nan 8.310 nan 0.000 0.548 217 K N 0.690 121.081 120.400 -0.015 0.000 2.365 217 K HA 0.212 4.433 4.320 -0.165 0.000 0.197 217 K C 0.400 177.000 176.600 -0.000 0.000 1.042 217 K CA 0.183 56.468 56.287 -0.003 0.000 0.987 217 K CB -0.554 31.955 32.500 0.014 0.000 0.779 217 K HN 0.538 nan 8.250 nan 0.000 0.484 218 S N 2.407 118.099 115.700 -0.012 0.000 2.560 218 S HA -0.048 4.323 4.470 -0.165 0.000 0.284 218 S C 0.135 174.727 174.600 -0.013 0.000 1.327 218 S CA -0.355 57.843 58.200 -0.004 0.000 1.055 218 S CB 0.570 63.760 63.200 -0.016 0.000 0.868 218 S HN 0.170 nan 8.310 nan 0.000 0.506 219 D N 2.723 123.158 120.400 0.058 0.000 2.383 219 D HA 0.288 4.829 4.640 -0.165 0.000 0.245 219 D C -0.301 176.041 176.300 0.070 0.000 1.263 219 D CA -0.293 53.782 54.000 0.125 0.000 0.936 219 D CB -0.302 40.686 40.800 0.314 0.000 1.053 219 D HN 0.277 nan 8.370 nan 0.000 0.507 220 V N 0.769 120.638 119.914 -0.076 0.000 3.078 220 V HA 0.593 4.614 4.120 -0.165 0.000 0.311 220 V C 0.409 176.235 176.094 -0.446 0.000 1.138 220 V CA -0.707 61.422 62.300 -0.285 0.000 1.007 220 V CB 1.570 33.015 31.823 -0.629 0.000 1.045 220 V HN 0.387 nan 8.190 nan 0.000 0.432 221 S N 0.961 116.320 115.700 -0.568 0.000 2.526 221 S HA 0.536 4.907 4.470 -0.165 0.000 0.247 221 S C -0.323 174.187 174.600 -0.151 0.000 1.076 221 S CA -0.220 57.592 58.200 -0.647 0.000 1.105 221 S CB -1.099 61.544 63.200 -0.928 0.000 0.793 221 S HN 1.556 nan 8.310 nan 0.000 0.458 222 Y N -3.223 117.008 120.300 -0.114 0.000 2.638 222 Y HA 0.888 5.341 4.550 -0.163 0.000 0.335 222 Y C -0.095 175.782 175.900 -0.038 0.000 1.155 222 Y CA -0.964 57.099 58.100 -0.061 0.000 1.046 222 Y CB 0.678 39.107 38.460 -0.051 0.000 1.303 222 Y HN 0.220 nan 8.280 nan 0.000 0.460 223 G N -0.007 108.847 108.800 0.089 0.000 2.706 223 G HA2 0.375 4.236 3.960 -0.165 0.000 0.307 223 G HA3 0.375 4.236 3.960 -0.165 0.000 0.307 223 G C -1.954 172.975 174.900 0.050 0.000 1.307 223 G CA -1.081 44.023 45.100 0.007 0.000 0.790 223 G HN 0.571 nan 8.290 nan 0.000 0.503 224 D N 0.992 121.383 120.400 -0.014 0.000 2.390 224 D HA 0.225 4.765 4.640 -0.165 0.000 0.249 224 D C 0.652 176.920 176.300 -0.053 0.000 1.144 224 D CA -0.022 53.957 54.000 -0.035 0.000 0.880 224 D CB 1.239 42.000 40.800 -0.064 0.000 1.182 224 D HN 0.059 nan 8.370 nan 0.000 0.451 225 I N 2.588 123.154 120.570 -0.006 0.000 2.662 225 I HA -0.089 3.982 4.170 -0.165 0.000 0.285 225 I C 1.483 177.568 176.117 -0.054 0.000 1.161 225 I CA 0.561 61.892 61.300 0.053 0.000 1.415 225 I CB 0.559 38.661 38.000 0.169 0.000 1.385 225 I HN 0.490 nan 8.210 nan 0.000 0.552 226 E N 6.465 126.569 120.200 -0.160 0.000 2.175 226 E HA 0.141 4.392 4.350 -0.165 0.000 0.195 226 E C 0.510 176.985 176.600 -0.208 0.000 0.934 226 E CA 0.575 56.767 56.400 -0.346 0.000 0.870 226 E CB 0.676 29.801 29.700 -0.958 0.000 0.838 226 E HN 0.596 nan 8.360 nan 0.000 0.474 227 R N -0.881 119.563 120.500 -0.094 0.000 2.664 227 R HA 0.391 4.632 4.340 -0.165 0.000 0.266 227 R C -1.719 174.375 176.300 -0.344 0.000 1.046 227 R CA -0.663 55.247 56.100 -0.317 0.000 0.885 227 R CB 0.778 30.835 30.300 -0.405 0.000 1.254 227 R HN 0.068 nan 8.270 nan 0.000 0.465 228 F N 0.049 119.553 119.950 -0.743 0.000 2.603 228 F HA 0.789 5.218 4.527 -0.164 0.000 0.317 228 F C -1.513 173.919 175.800 -0.613 0.000 1.066 228 F CA -0.976 56.572 58.000 -0.753 0.000 0.941 228 F CB 1.543 39.703 39.000 -1.399 0.000 1.291 228 F HN 0.206 nan 8.300 nan 0.000 0.472 229 W N 2.216 123.517 121.300 0.002 0.000 2.702 229 W HA 0.513 5.074 4.660 -0.166 0.000 0.331 229 W C 0.275 176.880 176.519 0.144 0.000 1.049 229 W CA -0.458 56.900 57.345 0.021 0.000 1.230 229 W CB 1.621 31.107 29.460 0.043 0.000 1.408 229 W HN 1.173 nan 8.180 nan 0.000 0.492 230 G N 2.511 111.507 108.800 0.326 0.000 2.498 230 G HA2 -0.264 3.597 3.960 -0.165 0.000 0.245 230 G HA3 -0.264 3.597 3.960 -0.165 0.000 0.245 230 G C -0.491 174.583 174.900 0.291 0.000 1.204 230 G CA -0.583 44.679 45.100 0.270 0.000 0.933 230 G HN 0.410 nan 8.290 nan 0.000 0.574 231 K N 0.994 121.514 120.400 0.201 0.000 2.298 231 K HA 0.280 4.501 4.320 -0.165 0.000 0.280 231 K C 1.311 177.852 176.600 -0.099 0.000 1.032 231 K CA 0.353 56.711 56.287 0.119 0.000 0.958 231 K CB 1.535 34.101 32.500 0.111 0.000 0.978 231 K HN 0.638 nan 8.250 nan 0.000 0.472 232 E N 2.258 122.256 120.200 -0.337 0.000 2.150 232 E HA -0.101 4.150 4.350 -0.165 0.000 0.193 232 E C -0.580 175.548 176.600 -0.785 0.000 0.985 232 E CA 1.079 56.809 56.400 -1.117 0.000 0.814 232 E CB 0.268 29.381 29.700 -0.977 0.000 0.752 232 E HN 0.377 nan 8.360 nan 0.000 0.466 233 F N 0.236 120.142 119.950 -0.074 0.000 2.565 233 F HA 0.360 4.789 4.527 -0.164 0.000 0.313 233 F C 0.234 176.026 175.800 -0.015 0.000 1.091 233 F CA -1.312 56.676 58.000 -0.021 0.000 0.915 233 F CB 1.317 40.305 39.000 -0.019 0.000 1.208 233 F HN -0.134 nan 8.300 nan 0.000 0.453 234 I N -0.329 120.337 120.570 0.159 0.000 3.078 234 I HA 0.741 4.812 4.170 -0.165 0.000 0.318 234 I C -0.670 175.463 176.117 0.027 0.000 1.016 234 I CA -0.973 60.374 61.300 0.079 0.000 1.130 234 I CB 1.489 39.507 38.000 0.030 0.000 1.397 234 I HN 0.552 nan 8.210 nan 0.000 0.570 235 R N 1.025 121.514 120.500 -0.019 0.000 2.740 235 R HA 0.509 4.750 4.340 -0.165 0.000 0.282 235 R C -1.209 175.028 176.300 -0.105 0.000 0.969 235 R CA -0.748 55.308 56.100 -0.075 0.000 0.918 235 R CB 2.042 32.312 30.300 -0.050 0.000 1.175 235 R HN 0.637 nan 8.270 nan 0.000 0.464 236 E N 1.509 121.602 120.200 -0.178 0.000 2.221 236 E HA 0.341 4.592 4.350 -0.165 0.000 0.268 236 E C -1.299 175.324 176.600 0.038 0.000 0.933 236 E CA -0.840 55.487 56.400 -0.123 0.000 0.809 236 E CB 1.410 30.898 29.700 -0.355 0.000 1.190 236 E HN 0.423 nan 8.360 nan 0.000 0.406 237 R N 4.282 124.875 120.500 0.155 0.000 2.476 237 R HA 0.433 4.673 4.340 -0.165 0.000 0.305 237 R C -1.188 175.191 176.300 0.130 0.000 0.965 237 R CA -0.558 55.629 56.100 0.146 0.000 0.867 237 R CB 0.630 30.978 30.300 0.080 0.000 1.176 237 R HN 0.535 nan 8.270 nan 0.000 0.447 238 L N 6.002 127.350 121.223 0.209 0.000 2.276 238 L HA 0.308 4.549 4.340 -0.165 0.000 0.286 238 L C 0.021 176.961 176.870 0.118 0.000 1.024 238 L CA -0.679 54.221 54.840 0.100 0.000 0.826 238 L CB 1.261 43.499 42.059 0.298 0.000 1.211 238 L HN 0.890 nan 8.230 nan 0.000 0.422 239 D N 2.129 122.481 120.400 -0.080 0.000 4.134 239 D HA -0.293 4.248 4.640 -0.165 0.000 0.141 239 D C 0.680 176.969 176.300 -0.018 0.000 0.779 239 D CA 2.278 56.270 54.000 -0.014 0.000 1.126 239 D CB -0.331 40.563 40.800 0.157 0.000 0.523 239 D HN 0.889 nan 8.370 nan 0.000 0.513 240 D N 0.814 121.207 120.400 -0.011 0.000 2.402 240 D HA 0.209 4.750 4.640 -0.165 0.000 0.216 240 D C 0.139 176.389 176.300 -0.084 0.000 1.128 240 D CA -0.010 53.957 54.000 -0.055 0.000 0.833 240 D CB 0.044 40.798 40.800 -0.076 0.000 0.971 240 D HN 0.195 nan 8.370 nan 0.000 0.503 241 V N 1.145 121.027 119.914 -0.054 0.000 2.398 241 V HA 0.268 4.289 4.120 -0.165 0.000 0.286 241 V C -0.278 175.654 176.094 -0.270 0.000 1.026 241 V CA -0.779 61.415 62.300 -0.176 0.000 0.868 241 V CB 1.718 33.474 31.823 -0.112 0.000 0.982 241 V HN -0.044 nan 8.190 nan 0.000 0.443 242 D N 2.874 123.056 120.400 -0.362 0.000 2.193 242 D HA 0.536 5.077 4.640 -0.165 0.000 0.249 242 D C -1.053 174.908 176.300 -0.565 0.000 1.034 242 D CA 0.167 53.986 54.000 -0.302 0.000 0.902 242 D CB 1.512 42.197 40.800 -0.191 0.000 1.182 242 D HN 0.454 nan 8.370 nan 0.000 0.436 243 Y N 0.363 120.555 120.300 -0.180 0.000 2.386 243 Y HA 0.340 4.790 4.550 -0.167 0.000 0.334 243 Y C -0.023 175.673 175.900 -0.340 0.000 1.002 243 Y CA -0.884 57.059 58.100 -0.262 0.000 1.068 243 Y CB 1.234 39.491 38.460 -0.338 0.000 1.203 243 Y HN 0.062 nan 8.280 nan 0.000 0.443 244 L N 4.861 125.970 121.223 -0.189 0.000 2.380 244 L HA 0.298 4.539 4.340 -0.165 0.000 0.273 244 L C -0.584 176.194 176.870 -0.154 0.000 1.138 244 L CA -0.302 54.398 54.840 -0.233 0.000 0.832 244 L CB 0.346 42.076 42.059 -0.547 0.000 1.124 244 L HN 0.453 nan 8.230 nan 0.000 0.454 245 I N 3.103 123.656 120.570 -0.029 0.000 2.378 245 I HA 0.355 4.425 4.170 -0.165 0.000 0.291 245 I C -0.077 176.173 176.117 0.221 0.000 0.992 245 I CA -0.278 61.022 61.300 -0.000 0.000 1.154 245 I CB 1.222 39.159 38.000 -0.106 0.000 1.315 245 I HN 0.574 nan 8.210 nan 0.000 0.448 246 H N 7.656 126.795 119.070 0.115 0.000 2.679 246 H HA 0.416 4.873 4.556 -0.165 0.000 0.367 246 H C -2.188 173.083 175.328 -0.095 0.000 1.162 246 H CA -1.857 54.230 56.048 0.064 0.000 1.181 246 H CB 3.010 32.970 29.762 0.330 0.000 1.693 246 H HN 0.173 nan 8.280 nan 0.000 0.538 247 P HA -0.101 nan 4.420 nan 0.000 0.218 247 P C 0.396 177.656 177.300 -0.066 0.000 1.148 247 P CA 1.220 64.062 63.100 -0.430 0.000 0.822 247 P CB 0.424 31.699 31.700 -0.709 0.000 0.784 248 N N -1.539 117.315 118.700 0.258 0.000 2.230 248 N HA 0.042 4.683 4.740 -0.165 0.000 0.202 248 N C -0.056 175.678 175.510 0.372 0.000 1.119 248 N CA 0.203 53.413 53.050 0.266 0.000 0.851 248 N CB 0.002 38.577 38.487 0.148 0.000 0.990 248 N HN 0.170 nan 8.380 nan 0.000 0.497 249 S N -0.375 115.556 115.700 0.385 0.000 2.549 249 S HA 0.509 4.880 4.470 -0.165 0.000 0.297 249 S C -0.418 174.283 174.600 0.169 0.000 1.115 249 S CA -0.908 57.438 58.200 0.242 0.000 1.059 249 S CB 1.615 64.860 63.200 0.076 0.000 1.046 249 S HN 0.107 nan 8.310 nan 0.000 0.506 250 F N 2.671 122.639 119.950 0.029 0.000 2.384 250 F HA 0.732 5.160 4.527 -0.166 0.000 0.338 250 F C -0.985 174.859 175.800 0.073 0.000 1.103 250 F CA -1.171 56.842 58.000 0.022 0.000 1.157 250 F CB 0.745 39.729 39.000 -0.028 0.000 1.167 250 F HN 0.654 nan 8.300 nan 0.000 0.529 251 F N 4.991 124.226 119.950 -1.191 0.000 2.591 251 F HA 0.338 4.768 4.527 -0.161 0.000 0.309 251 F C -0.854 174.203 175.800 -1.237 0.000 1.098 251 F CA -0.867 56.554 58.000 -0.966 0.000 0.937 251 F CB 1.354 40.061 39.000 -0.488 0.000 1.250 251 F HN 0.445 nan 8.300 nan 0.000 0.447 252 Q N 2.532 121.440 119.800 -1.487 0.000 2.348 252 Q HA -0.003 4.238 4.340 -0.165 0.000 0.331 252 Q C 1.190 176.908 176.000 -0.470 0.000 1.099 252 Q CA 1.160 56.470 55.803 -0.821 0.000 1.021 252 Q CB 0.469 28.751 28.738 -0.761 0.000 1.166 252 Q HN 0.866 nan 8.270 nan 0.000 0.393 253 T N -1.965 112.466 114.554 -0.205 0.000 3.067 253 T HA -0.045 4.206 4.350 -0.165 0.000 0.261 253 T C 0.626 175.310 174.700 -0.028 0.000 1.110 253 T CA 0.238 62.304 62.100 -0.057 0.000 1.113 253 T CB 0.216 69.133 68.868 0.083 0.000 0.917 253 T HN 0.363 nan 8.240 nan 0.000 0.499 254 N N 1.102 119.763 118.700 -0.064 0.000 2.621 254 N HA 0.325 4.966 4.740 -0.165 0.000 0.237 254 N C 0.502 176.014 175.510 0.004 0.000 0.997 254 N CA -0.268 52.796 53.050 0.024 0.000 0.918 254 N CB 1.351 39.846 38.487 0.013 0.000 1.122 254 N HN 0.054 nan 8.380 nan 0.000 0.510 255 S N 2.343 118.049 115.700 0.009 0.000 2.399 255 S HA -0.089 4.282 4.470 -0.165 0.000 0.231 255 S C 1.056 175.689 174.600 0.054 0.000 1.022 255 S CA 0.944 59.143 58.200 -0.002 0.000 0.983 255 S CB -0.240 62.864 63.200 -0.160 0.000 0.803 255 S HN 0.640 nan 8.310 nan 0.000 0.480 256 Y N 1.522 121.910 120.300 0.146 0.000 2.184 256 Y HA -0.019 4.432 4.550 -0.166 0.000 0.290 256 Y C 2.823 178.775 175.900 0.087 0.000 1.129 256 Y CA 0.908 59.132 58.100 0.205 0.000 1.144 256 Y CB -0.246 38.278 38.460 0.106 0.000 0.995 256 Y HN 0.129 nan 8.280 nan 0.000 0.513 257 Q N -0.197 119.691 119.800 0.147 0.000 2.230 257 Q HA -0.050 4.191 4.340 -0.165 0.000 0.202 257 Q C 2.469 178.441 176.000 -0.046 0.000 0.963 257 Q CA 1.014 56.824 55.803 0.011 0.000 0.866 257 Q CB -0.476 28.215 28.738 -0.079 0.000 0.931 257 Q HN 0.505 nan 8.270 nan 0.000 0.452 258 A N 0.076 122.856 122.820 -0.067 0.000 1.940 258 A HA -0.144 4.077 4.320 -0.165 0.000 0.219 258 A C 2.367 179.878 177.584 -0.122 0.000 1.176 258 A CA 1.497 53.447 52.037 -0.145 0.000 0.631 258 A CB -0.584 18.291 19.000 -0.208 0.000 0.814 258 A HN 0.214 nan 8.150 nan 0.000 0.446 259 V N 0.903 120.776 119.914 -0.069 0.000 2.295 259 V HA -0.270 3.750 4.120 -0.165 0.000 0.246 259 V C 2.292 178.317 176.094 -0.115 0.000 1.049 259 V CA 2.191 64.424 62.300 -0.112 0.000 1.024 259 V CB -0.930 30.818 31.823 -0.125 0.000 0.648 259 V HN 0.564 nan 8.190 nan 0.000 0.447 260 N N -0.027 118.636 118.700 -0.062 0.000 2.166 260 N HA -0.127 4.514 4.740 -0.165 0.000 0.186 260 N C 1.630 177.090 175.510 -0.083 0.000 1.019 260 N CA 1.194 54.209 53.050 -0.058 0.000 0.856 260 N CB -0.476 37.992 38.487 -0.031 0.000 0.993 260 N HN 0.392 nan 8.380 nan 0.000 0.426 261 L N 1.146 122.319 121.223 -0.082 0.000 2.027 261 L HA -0.091 4.150 4.340 -0.165 0.000 0.206 261 L C 2.185 179.033 176.870 -0.038 0.000 1.074 261 L CA 1.246 56.059 54.840 -0.045 0.000 0.745 261 L CB -0.746 41.309 42.059 -0.008 0.000 0.898 261 L HN 0.104 nan 8.230 nan 0.000 0.433 262 V N -2.570 117.269 119.914 -0.125 0.000 2.427 262 V HA -0.177 3.844 4.120 -0.165 0.000 0.248 262 V C 2.571 178.410 176.094 -0.426 0.000 1.051 262 V CA 1.631 63.768 62.300 -0.272 0.000 1.048 262 V CB -1.033 30.410 31.823 -0.634 0.000 0.666 262 V HN 0.442 nan 8.190 nan 0.000 0.456 263 R N 0.662 120.949 120.500 -0.354 0.000 2.081 263 R HA -0.133 4.108 4.340 -0.165 0.000 0.235 263 R C 2.461 178.722 176.300 -0.064 0.000 1.131 263 R CA 1.889 57.904 56.100 -0.142 0.000 0.960 263 R CB -0.405 29.858 30.300 -0.061 0.000 0.856 263 R HN 0.496 nan 8.270 nan 0.000 0.436 264 K N 0.731 121.078 120.400 -0.088 0.000 2.025 264 K HA -0.089 4.132 4.320 -0.165 0.000 0.207 264 K C 1.861 178.399 176.600 -0.104 0.000 1.049 264 K CA 1.218 57.460 56.287 -0.076 0.000 0.933 264 K CB -0.296 32.153 32.500 -0.085 0.000 0.714 264 K HN -0.067 nan 8.250 nan 0.000 0.438 265 V N 1.250 121.063 119.914 -0.167 0.000 2.332 265 V HA -0.292 3.729 4.120 -0.165 0.000 0.248 265 V C 2.324 178.327 176.094 -0.153 0.000 1.055 265 V CA 2.219 64.373 62.300 -0.244 0.000 1.038 265 V CB -0.890 30.651 31.823 -0.471 0.000 0.651 265 V HN 0.616 nan 8.190 nan 0.000 0.450 266 S N -0.288 115.380 115.700 -0.052 0.000 2.423 266 S HA -0.212 4.159 4.470 -0.165 0.000 0.231 266 S C 1.743 176.378 174.600 0.058 0.000 1.014 266 S CA 1.580 59.803 58.200 0.038 0.000 0.965 266 S CB -0.414 62.961 63.200 0.291 0.000 0.785 266 S HN 0.734 nan 8.310 nan 0.000 0.495 267 E N 0.814 121.035 120.200 0.035 0.000 2.158 267 E HA 0.146 4.397 4.350 -0.165 0.000 0.191 267 E C 1.880 178.493 176.600 0.023 0.000 0.982 267 E CA 0.792 57.221 56.400 0.048 0.000 0.823 267 E CB -0.150 29.568 29.700 0.030 0.000 0.766 267 E HN 0.519 nan 8.360 nan 0.000 0.468 268 L N 0.914 122.122 121.223 -0.026 0.000 2.249 268 L HA 0.050 4.291 4.340 -0.165 0.000 0.207 268 L C 1.187 178.037 176.870 -0.034 0.000 1.090 268 L CA -0.157 54.664 54.840 -0.032 0.000 0.802 268 L CB -0.091 41.929 42.059 -0.065 0.000 0.947 268 L HN 0.038 nan 8.230 nan 0.000 0.453 269 V N -1.469 118.394 119.914 -0.085 0.000 3.287 269 V HA 0.134 4.155 4.120 -0.165 0.000 0.306 269 V C -0.136 175.971 176.094 0.023 0.000 1.103 269 V CA -0.509 61.729 62.300 -0.103 0.000 1.159 269 V CB 0.721 32.358 31.823 -0.309 0.000 1.036 269 V HN 0.192 nan 8.190 nan 0.000 0.487 270 E N 0.984 121.223 120.200 0.065 0.000 2.317 270 E HA 0.643 4.894 4.350 -0.165 0.000 0.270 270 E C 0.166 176.879 176.600 0.188 0.000 0.885 270 E CA -0.197 56.287 56.400 0.140 0.000 0.760 270 E CB 1.997 31.754 29.700 0.096 0.000 1.227 270 E HN 1.477 nan 8.360 nan 0.000 0.434 271 G N 1.769 110.695 108.800 0.210 0.000 2.508 271 G HA2 -0.279 3.582 3.960 -0.165 0.000 0.220 271 G HA3 -0.279 3.582 3.960 -0.165 0.000 0.220 271 G C 0.274 175.331 174.900 0.263 0.000 1.287 271 G CA 0.418 45.629 45.100 0.184 0.000 0.916 271 G HN 0.583 nan 8.290 nan 0.000 0.574 272 E N -0.286 120.043 120.200 0.214 0.000 2.399 272 E HA 0.240 4.490 4.350 -0.165 0.000 0.206 272 E C 0.848 177.618 176.600 0.284 0.000 0.812 272 E CA 0.781 57.311 56.400 0.217 0.000 1.138 272 E CB 0.240 29.985 29.700 0.075 0.000 1.140 272 E HN 0.500 nan 8.360 nan 0.000 0.536 273 K N 1.420 121.952 120.400 0.218 0.000 2.284 273 K HA 0.277 4.498 4.320 -0.165 0.000 0.287 273 K C -0.645 176.159 176.600 0.340 0.000 1.081 273 K CA -0.300 56.133 56.287 0.244 0.000 0.910 273 K CB 1.035 33.624 32.500 0.148 0.000 1.088 273 K HN 0.093 nan 8.250 nan 0.000 0.478 274 I N 4.086 124.829 120.570 0.288 0.000 2.474 274 I HA 0.267 4.337 4.170 -0.165 0.000 0.294 274 I C -0.530 175.537 176.117 -0.083 0.000 1.005 274 I CA -1.148 60.207 61.300 0.091 0.000 1.113 274 I CB 1.359 39.334 38.000 -0.041 0.000 1.289 274 I HN 0.432 nan 8.210 nan 0.000 0.436 275 L N 5.724 126.658 121.223 -0.483 0.000 2.282 275 L HA 0.466 4.707 4.340 -0.165 0.000 0.288 275 L C -0.375 176.299 176.870 -0.326 0.000 1.033 275 L CA 0.103 54.502 54.840 -0.736 0.000 0.807 275 L CB 0.968 42.216 42.059 -1.352 0.000 1.209 275 L HN 0.447 nan 8.230 nan 0.000 0.423 276 D N 5.240 125.526 120.400 -0.191 0.000 2.499 276 D HA 0.231 4.771 4.640 -0.165 0.000 0.225 276 D C -0.510 175.803 176.300 0.022 0.000 1.124 276 D CA -0.321 53.668 54.000 -0.018 0.000 0.938 276 D CB 0.377 41.235 40.800 0.098 0.000 1.014 276 D HN 0.504 nan 8.370 nan 0.000 0.517 277 M N 3.542 123.130 119.600 -0.020 0.000 2.216 277 M HA 0.250 4.631 4.480 -0.165 0.000 0.356 277 M C -0.738 175.589 176.300 0.045 0.000 1.205 277 M CA -0.169 55.075 55.300 -0.092 0.000 1.122 277 M CB 0.086 32.535 32.600 -0.252 0.000 1.571 277 M HN 0.341 nan 8.290 nan 0.000 0.464 278 Y N 1.629 121.964 120.300 0.059 0.000 3.125 278 Y HA -0.261 4.153 4.550 -0.226 0.000 0.200 278 Y C 1.411 177.353 175.900 0.069 0.000 1.373 278 Y CA 0.853 58.978 58.100 0.042 0.000 1.180 278 Y CB -2.670 35.788 38.460 -0.005 0.000 1.381 278 Y HN 0.830 nan 8.280 nan 0.000 0.501 279 S N -0.696 115.127 115.700 0.204 0.000 2.447 279 S HA 0.209 4.579 4.470 -0.165 0.000 0.233 279 S C 2.032 176.685 174.600 0.088 0.000 1.006 279 S CA 0.741 59.065 58.200 0.206 0.000 0.957 279 S CB -0.300 63.112 63.200 0.353 0.000 0.773 279 S HN 1.748 nan 8.310 nan 0.000 0.507 280 G N 1.482 110.323 108.800 0.068 0.000 2.614 280 G HA2 -0.388 3.473 3.960 -0.165 0.000 0.303 280 G HA3 -0.388 3.473 3.960 -0.165 0.000 0.303 280 G C 0.792 175.644 174.900 -0.080 0.000 1.270 280 G CA 1.651 46.755 45.100 0.007 0.000 0.988 280 G HN 1.458 nan 8.290 nan 0.000 0.551 281 V N -1.195 118.661 119.914 -0.095 0.000 3.592 281 V HA 0.497 4.518 4.120 -0.165 0.000 0.272 281 V C 1.921 177.868 176.094 -0.245 0.000 1.228 281 V CA 1.394 63.579 62.300 -0.192 0.000 1.173 281 V CB -0.479 31.285 31.823 -0.099 0.000 0.873 281 V HN 2.892 nan 8.190 nan 0.000 0.476 282 G N -0.395 108.290 108.800 -0.191 0.000 2.131 282 G HA2 -0.267 3.593 3.960 -0.165 0.000 0.201 282 G HA3 -0.267 3.593 3.960 -0.165 0.000 0.201 282 G C 0.438 175.391 174.900 0.088 0.000 1.000 282 G CA 0.455 45.480 45.100 -0.124 0.000 0.680 282 G HN 0.513 nan 8.290 nan 0.000 0.514 283 T N 0.642 115.125 114.554 -0.118 0.000 2.592 283 T HA -0.219 4.031 4.350 -0.165 0.000 0.267 283 T C 1.968 176.626 174.700 -0.070 0.000 1.060 283 T CA 2.198 64.112 62.100 -0.309 0.000 1.167 283 T CB -0.311 68.061 68.868 -0.825 0.000 0.863 283 T HN 0.344 nan 8.240 nan 0.000 0.431 284 F N 1.379 121.390 119.950 0.102 0.000 2.098 284 F HA 0.223 4.660 4.527 -0.149 0.000 0.294 284 F C 2.850 178.771 175.800 0.201 0.000 1.107 284 F CA 0.431 58.496 58.000 0.109 0.000 1.234 284 F CB -1.478 37.539 39.000 0.029 0.000 1.002 284 F HN 0.242 nan 8.300 nan 0.000 0.472 285 G N 0.327 109.375 108.800 0.413 0.000 2.442 285 G HA2 -0.205 3.656 3.960 -0.165 0.000 0.219 285 G HA3 -0.205 3.656 3.960 -0.165 0.000 0.219 285 G C 1.798 176.928 174.900 0.384 0.000 1.141 285 G CA 1.057 46.379 45.100 0.371 0.000 0.763 285 G HN 0.356 nan 8.290 nan 0.000 0.554 286 I N -1.201 119.620 120.570 0.420 0.000 2.286 286 I HA -0.057 4.014 4.170 -0.165 0.000 0.245 286 I C 2.387 178.645 176.117 0.234 0.000 1.104 286 I CA 0.726 62.199 61.300 0.289 0.000 1.397 286 I CB -0.217 37.890 38.000 0.178 0.000 1.072 286 I HN 0.197 nan 8.210 nan 0.000 0.417 287 Y N 1.517 121.949 120.300 0.220 0.000 2.181 287 Y HA -0.222 4.227 4.550 -0.167 0.000 0.288 287 Y C 2.328 178.333 175.900 0.176 0.000 1.146 287 Y CA 1.641 59.855 58.100 0.191 0.000 1.164 287 Y CB -0.072 38.536 38.460 0.247 0.000 0.982 287 Y HN 0.006 nan 8.280 nan 0.000 0.515 288 L N -0.712 120.728 121.223 0.361 0.000 2.056 288 L HA -0.218 4.023 4.340 -0.165 0.000 0.207 288 L C 2.759 179.815 176.870 0.309 0.000 1.078 288 L CA 1.067 56.089 54.840 0.304 0.000 0.749 288 L CB -0.984 41.135 42.059 0.100 0.000 0.901 288 L HN 0.334 nan 8.230 nan 0.000 0.433 289 A N 0.267 123.209 122.820 0.204 0.000 1.908 289 A HA -0.282 3.939 4.320 -0.165 0.000 0.218 289 A C 2.291 179.909 177.584 0.057 0.000 1.181 289 A CA 2.102 54.221 52.037 0.137 0.000 0.627 289 A CB -0.429 18.637 19.000 0.109 0.000 0.818 289 A HN 0.237 nan 8.150 nan 0.000 0.445 290 K N -0.459 119.936 120.400 -0.007 0.000 2.152 290 K HA -0.092 4.129 4.320 -0.165 0.000 0.206 290 K C 1.806 178.342 176.600 -0.106 0.000 1.048 290 K CA 1.168 57.392 56.287 -0.104 0.000 0.933 290 K CB -0.069 32.297 32.500 -0.223 0.000 0.721 290 K HN 0.246 nan 8.250 nan 0.000 0.447 291 R N -1.046 119.422 120.500 -0.053 0.000 2.313 291 R HA 0.146 4.387 4.340 -0.165 0.000 0.199 291 R C 0.973 177.238 176.300 -0.058 0.000 0.958 291 R CA 0.860 56.956 56.100 -0.007 0.000 1.047 291 R CB 0.139 30.546 30.300 0.179 0.000 0.955 291 R HN 0.497 nan 8.270 nan 0.000 0.481 292 G N 0.064 108.842 108.800 -0.037 0.000 2.168 292 G HA2 -0.234 3.627 3.960 -0.165 0.000 0.197 292 G HA3 -0.234 3.627 3.960 -0.165 0.000 0.197 292 G C 0.044 174.841 174.900 -0.171 0.000 0.997 292 G CA -0.510 44.512 45.100 -0.130 0.000 0.658 292 G HN 0.193 nan 8.290 nan 0.000 0.513 293 F N 0.911 120.865 119.950 0.008 0.000 2.403 293 F HA 0.497 4.937 4.527 -0.145 0.000 0.320 293 F C 0.940 176.748 175.800 0.014 0.000 1.176 293 F CA -0.434 57.578 58.000 0.021 0.000 1.206 293 F CB 0.550 39.574 39.000 0.041 0.000 1.235 293 F HN 0.052 nan 8.300 nan 0.000 0.565 294 N N 1.405 120.239 118.700 0.224 0.000 2.437 294 N HA 0.286 4.927 4.740 -0.165 0.000 0.243 294 N C -1.573 174.017 175.510 0.134 0.000 1.041 294 N CA -0.023 53.105 53.050 0.129 0.000 0.940 294 N CB 0.617 39.161 38.487 0.096 0.000 1.133 294 N HN 0.303 nan 8.380 nan 0.000 0.506 295 V N 3.993 123.939 119.914 0.053 0.000 2.540 295 V HA 0.452 4.473 4.120 -0.165 0.000 0.302 295 V C -0.064 175.922 176.094 -0.181 0.000 1.035 295 V CA -0.794 61.488 62.300 -0.030 0.000 0.873 295 V CB 1.742 33.535 31.823 -0.049 0.000 0.992 295 V HN 0.495 nan 8.190 nan 0.000 0.428 296 K N 2.454 122.737 120.400 -0.194 0.000 2.324 296 K HA 0.779 5.000 4.320 -0.165 0.000 0.253 296 K C -0.135 176.120 176.600 -0.575 0.000 0.932 296 K CA -0.530 55.522 56.287 -0.391 0.000 0.799 296 K CB 2.576 35.037 32.500 -0.065 0.000 1.154 296 K HN 0.898 nan 8.250 nan 0.000 0.425 297 G N 1.798 110.038 108.800 -0.933 0.000 2.574 297 G HA2 0.778 4.638 3.960 -0.165 0.000 0.299 297 G HA3 0.778 4.638 3.960 -0.165 0.000 0.299 297 G C -1.514 173.061 174.900 -0.542 0.000 1.298 297 G CA -0.482 44.291 45.100 -0.545 0.000 0.952 297 G HN 0.363 nan 8.290 nan 0.000 0.477 298 F N -0.183 119.763 119.950 -0.007 0.000 2.599 298 F HA 0.621 5.040 4.527 -0.180 0.000 0.311 298 F C -0.347 175.449 175.800 -0.007 0.000 1.076 298 F CA -0.712 57.284 58.000 -0.007 0.000 0.937 298 F CB 3.149 42.088 39.000 -0.101 0.000 1.282 298 F HN 0.385 nan 8.300 nan 0.000 0.460 299 D N -0.546 119.977 120.400 0.205 0.000 2.663 299 D HA 0.151 4.692 4.640 -0.165 0.000 0.233 299 D C -0.074 176.287 176.300 0.101 0.000 1.240 299 D CA -0.122 53.951 54.000 0.121 0.000 0.774 299 D CB 2.372 43.238 40.800 0.111 0.000 1.443 299 D HN 0.532 nan 8.370 nan 0.000 0.441 300 S N 1.706 117.454 115.700 0.080 0.000 2.527 300 S HA -0.016 4.355 4.470 -0.165 0.000 0.222 300 S C 0.738 175.375 174.600 0.062 0.000 0.985 300 S CA -0.071 58.167 58.200 0.064 0.000 0.921 300 S CB -0.056 63.178 63.200 0.056 0.000 0.772 300 S HN 0.417 nan 8.310 nan 0.000 0.529 301 N N 1.975 120.713 118.700 0.063 0.000 2.406 301 N HA 0.108 4.749 4.740 -0.165 0.000 0.251 301 N C 0.491 176.040 175.510 0.065 0.000 1.069 301 N CA 0.058 53.144 53.050 0.060 0.000 0.947 301 N CB 0.912 39.430 38.487 0.052 0.000 1.111 301 N HN 0.416 nan 8.380 nan 0.000 0.497 302 E N 2.343 122.590 120.200 0.080 0.000 2.085 302 E HA -0.214 4.037 4.350 -0.165 0.000 0.194 302 E C 1.047 177.713 176.600 0.111 0.000 0.994 302 E CA 1.169 57.620 56.400 0.085 0.000 0.801 302 E CB -0.081 29.672 29.700 0.088 0.000 0.743 302 E HN 0.598 nan 8.360 nan 0.000 0.453 303 F N 1.595 121.529 119.950 -0.028 0.000 2.146 303 F HA -0.080 4.349 4.527 -0.164 0.000 0.298 303 F C 2.235 177.999 175.800 -0.059 0.000 1.096 303 F CA 1.123 59.090 58.000 -0.054 0.000 1.275 303 F CB -0.496 38.460 39.000 -0.073 0.000 1.008 303 F HN -0.074 nan 8.300 nan 0.000 0.480 304 A N 0.708 123.457 122.820 -0.118 0.000 1.902 304 A HA -0.147 4.074 4.320 -0.165 0.000 0.217 304 A C 2.247 179.684 177.584 -0.244 0.000 1.181 304 A CA 1.729 53.634 52.037 -0.219 0.000 0.623 304 A CB -0.994 17.965 19.000 -0.068 0.000 0.818 304 A HN 0.359 nan 8.150 nan 0.000 0.443 305 I N 0.094 120.584 120.570 -0.134 0.000 2.226 305 I HA -0.210 3.860 4.170 -0.165 0.000 0.245 305 I C 2.466 178.481 176.117 -0.170 0.000 1.100 305 I CA 1.685 62.916 61.300 -0.117 0.000 1.374 305 I CB -1.313 36.690 38.000 0.005 0.000 1.057 305 I HN 0.554 nan 8.210 nan 0.000 0.413 306 E N 0.578 120.685 120.200 -0.155 0.000 2.085 306 E HA -0.249 4.001 4.350 -0.165 0.000 0.194 306 E C 2.228 178.658 176.600 -0.284 0.000 0.994 306 E CA 1.392 57.698 56.400 -0.155 0.000 0.801 306 E CB 0.089 29.753 29.700 -0.059 0.000 0.743 306 E HN 0.232 nan 8.360 nan 0.000 0.453 307 M N 0.205 119.528 119.600 -0.462 0.000 2.159 307 M HA -0.101 4.279 4.480 -0.165 0.000 0.263 307 M C 2.378 178.438 176.300 -0.401 0.000 1.063 307 M CA 1.337 56.348 55.300 -0.481 0.000 1.110 307 M CB -1.198 31.066 32.600 -0.559 0.000 1.374 307 M HN 0.169 nan 8.290 nan 0.000 0.411 308 A N 0.171 122.721 122.820 -0.451 0.000 1.898 308 A HA -0.151 4.070 4.320 -0.165 0.000 0.216 308 A C 2.343 179.617 177.584 -0.516 0.000 1.181 308 A CA 1.383 53.011 52.037 -0.682 0.000 0.620 308 A CB -0.527 17.701 19.000 -1.286 0.000 0.819 308 A HN 0.455 nan 8.150 nan 0.000 0.442 309 R N -0.662 119.652 120.500 -0.310 0.000 2.092 309 R HA -0.064 4.177 4.340 -0.165 0.000 0.231 309 R C 2.432 178.648 176.300 -0.140 0.000 1.119 309 R CA 1.427 57.452 56.100 -0.126 0.000 0.970 309 R CB -0.280 29.989 30.300 -0.052 0.000 0.864 309 R HN 0.487 nan 8.270 nan 0.000 0.440 310 R N 0.379 120.756 120.500 -0.204 0.000 2.081 310 R HA -0.060 4.181 4.340 -0.165 0.000 0.235 310 R C 1.911 178.070 176.300 -0.236 0.000 1.131 310 R CA 1.279 57.243 56.100 -0.227 0.000 0.960 310 R CB -0.291 29.801 30.300 -0.346 0.000 0.856 310 R HN 0.241 nan 8.270 nan 0.000 0.436 311 N N 0.400 118.943 118.700 -0.261 0.000 2.166 311 N HA -0.119 4.521 4.740 -0.165 0.000 0.186 311 N C 1.892 177.298 175.510 -0.173 0.000 1.019 311 N CA 1.005 53.913 53.050 -0.237 0.000 0.856 311 N CB -0.344 38.010 38.487 -0.222 0.000 0.993 311 N HN 0.004 nan 8.380 nan 0.000 0.426 312 V N 1.758 121.604 119.914 -0.114 0.000 2.287 312 V HA -0.246 3.775 4.120 -0.165 0.000 0.248 312 V C 2.075 178.136 176.094 -0.054 0.000 1.053 312 V CA 1.703 63.987 62.300 -0.025 0.000 1.027 312 V CB -0.500 31.364 31.823 0.069 0.000 0.646 312 V HN 0.338 nan 8.190 nan 0.000 0.447 313 E N 0.261 120.419 120.200 -0.071 0.000 2.031 313 E HA -0.221 4.029 4.350 -0.165 0.000 0.193 313 E C 2.128 178.681 176.600 -0.078 0.000 0.994 313 E CA 1.921 58.282 56.400 -0.064 0.000 0.800 313 E CB -0.357 29.305 29.700 -0.063 0.000 0.752 313 E HN 0.818 nan 8.360 nan 0.000 0.447 314 I N -0.875 119.628 120.570 -0.111 0.000 2.614 314 I HA -0.130 3.941 4.170 -0.165 0.000 0.258 314 I C 1.433 177.483 176.117 -0.111 0.000 1.189 314 I CA 1.223 62.456 61.300 -0.111 0.000 1.462 314 I CB -0.118 37.797 38.000 -0.142 0.000 1.092 314 I HN -0.053 nan 8.210 nan 0.000 0.442 315 N N 1.525 120.150 118.700 -0.125 0.000 2.336 315 N HA 0.017 4.658 4.740 -0.165 0.000 0.189 315 N C -0.294 175.166 175.510 -0.083 0.000 1.113 315 N CA 0.352 53.329 53.050 -0.121 0.000 0.858 315 N CB -0.140 38.251 38.487 -0.159 0.000 0.970 315 N HN 0.500 nan 8.380 nan 0.000 0.471 316 N N 0.044 118.706 118.700 -0.064 0.000 2.738 316 N HA -0.151 4.489 4.740 -0.165 0.000 0.249 316 N C -0.580 174.907 175.510 -0.037 0.000 1.047 316 N CA 0.322 53.345 53.050 -0.045 0.000 0.707 316 N CB -1.163 37.298 38.487 -0.044 0.000 0.937 316 N HN 0.100 nan 8.380 nan 0.000 0.545 317 V N -3.636 116.261 119.914 -0.029 0.000 3.177 317 V HA 0.720 4.741 4.120 -0.165 0.000 0.319 317 V C 0.040 176.136 176.094 0.004 0.000 1.125 317 V CA -0.707 61.585 62.300 -0.013 0.000 1.029 317 V CB 2.264 34.085 31.823 -0.003 0.000 1.119 317 V HN 0.027 nan 8.190 nan 0.000 0.452 318 D N 1.215 121.621 120.400 0.009 0.000 2.464 318 D HA 0.731 5.272 4.640 -0.165 0.000 0.243 318 D C -0.401 175.903 176.300 0.007 0.000 1.104 318 D CA 0.223 54.227 54.000 0.006 0.000 0.883 318 D CB 0.872 41.670 40.800 -0.004 0.000 1.050 318 D HN 1.173 nan 8.370 nan 0.000 0.524 319 A N 3.113 125.942 122.820 0.014 0.000 2.556 319 A HA 0.684 4.904 4.320 -0.165 0.000 0.294 319 A C -0.920 176.607 177.584 -0.096 0.000 1.091 319 A CA -0.826 51.178 52.037 -0.054 0.000 0.704 319 A CB 1.716 20.716 19.000 -0.001 0.000 1.300 319 A HN 0.437 nan 8.150 nan 0.000 0.406 320 E N 0.879 120.901 120.200 -0.297 0.000 2.222 320 E HA 0.672 4.923 4.350 -0.165 0.000 0.267 320 E C -1.957 174.287 176.600 -0.593 0.000 0.884 320 E CA -0.378 55.869 56.400 -0.255 0.000 0.764 320 E CB 1.111 30.700 29.700 -0.185 0.000 1.169 320 E HN 0.431 nan 8.360 nan 0.000 0.413 321 F N 2.339 122.176 119.950 -0.189 0.000 2.520 321 F HA 0.482 4.907 4.527 -0.170 0.000 0.322 321 F C 0.129 175.785 175.800 -0.239 0.000 1.103 321 F CA -0.738 57.112 58.000 -0.251 0.000 0.926 321 F CB 1.946 40.853 39.000 -0.156 0.000 1.154 321 F HN 0.306 nan 8.300 nan 0.000 0.453 322 E N 1.530 121.631 120.200 -0.165 0.000 2.383 322 E HA 0.392 4.643 4.350 -0.165 0.000 0.275 322 E C -1.364 175.320 176.600 0.141 0.000 0.918 322 E CA -0.855 55.525 56.400 -0.034 0.000 0.764 322 E CB 2.935 32.603 29.700 -0.053 0.000 1.252 322 E HN 0.221 nan 8.360 nan 0.000 0.449 323 V N 1.195 121.203 119.914 0.156 0.000 2.432 323 V HA 0.634 4.655 4.120 -0.165 0.000 0.271 323 V C 0.027 176.235 176.094 0.190 0.000 1.046 323 V CA 0.014 62.407 62.300 0.156 0.000 0.945 323 V CB 0.611 32.492 31.823 0.097 0.000 0.992 323 V HN 0.760 nan 8.190 nan 0.000 0.471 324 A N 3.946 126.871 122.820 0.175 0.000 2.604 324 A HA 0.750 4.971 4.320 -0.165 0.000 0.295 324 A C -0.501 177.066 177.584 -0.027 0.000 1.067 324 A CA -0.481 51.584 52.037 0.047 0.000 0.683 324 A CB 1.913 20.882 19.000 -0.053 0.000 1.281 324 A HN 0.684 nan 8.150 nan 0.000 0.407 325 S N -0.216 115.437 115.700 -0.078 0.000 2.586 325 S HA 0.380 4.751 4.470 -0.165 0.000 0.274 325 S C 0.989 175.483 174.600 -0.177 0.000 1.281 325 S CA 0.252 58.399 58.200 -0.089 0.000 1.035 325 S CB 0.700 63.857 63.200 -0.072 0.000 0.962 325 S HN 0.819 nan 8.310 nan 0.000 0.512 326 D N 4.157 124.458 120.400 -0.165 0.000 2.265 326 D HA -0.197 4.343 4.640 -0.165 0.000 0.208 326 D C 1.462 177.619 176.300 -0.239 0.000 0.977 326 D CA 1.153 55.029 54.000 -0.207 0.000 0.871 326 D CB -0.265 40.505 40.800 -0.051 0.000 0.925 326 D HN 0.641 nan 8.370 nan 0.000 0.485 327 R N 0.231 120.542 120.500 -0.316 0.000 2.189 327 R HA -0.054 4.187 4.340 -0.165 0.000 0.223 327 R C 2.071 178.182 176.300 -0.316 0.000 1.092 327 R CA 1.523 57.298 56.100 -0.541 0.000 0.989 327 R CB -0.264 29.751 30.300 -0.475 0.000 0.876 327 R HN 0.601 nan 8.270 nan 0.000 0.457 328 E N -0.041 120.015 120.200 -0.240 0.000 2.508 328 E HA 0.063 4.314 4.350 -0.165 0.000 0.217 328 E C 0.272 176.736 176.600 -0.227 0.000 0.896 328 E CA -0.155 56.129 56.400 -0.195 0.000 1.118 328 E CB 0.281 29.889 29.700 -0.154 0.000 1.133 328 E HN -0.010 nan 8.360 nan 0.000 0.526 329 V N 2.500 122.230 119.914 -0.308 0.000 2.694 329 V HA 0.031 4.052 4.120 -0.165 0.000 0.306 329 V C 0.059 175.977 176.094 -0.293 0.000 1.054 329 V CA 0.365 62.398 62.300 -0.444 0.000 1.161 329 V CB 1.179 32.640 31.823 -0.605 0.000 0.916 329 V HN 0.351 nan 8.190 nan 0.000 0.490 330 S N 4.386 119.934 115.700 -0.254 0.000 2.545 330 S HA 0.329 4.699 4.470 -0.165 0.000 0.275 330 S C 0.433 175.051 174.600 0.030 0.000 1.299 330 S CA -0.232 57.916 58.200 -0.086 0.000 1.048 330 S CB 1.402 64.581 63.200 -0.036 0.000 0.938 330 S HN 1.355 nan 8.310 nan 0.000 0.496 331 V N 2.083 122.048 119.914 0.085 0.000 3.319 331 V HA 0.431 4.452 4.120 -0.165 0.000 0.317 331 V C 0.383 176.665 176.094 0.312 0.000 1.411 331 V CA -0.485 61.952 62.300 0.228 0.000 1.112 331 V CB -0.956 30.918 31.823 0.085 0.000 1.031 331 V HN 0.678 nan 8.190 nan 0.000 0.448 332 K N 1.784 122.274 120.400 0.150 0.000 2.401 332 K HA 0.482 4.703 4.320 -0.165 0.000 0.278 332 K C 1.236 177.750 176.600 -0.143 0.000 1.018 332 K CA 0.656 56.960 56.287 0.029 0.000 0.981 332 K CB 0.747 33.234 32.500 -0.021 0.000 0.933 332 K HN 0.627 nan 8.250 nan 0.000 0.477 333 G N 2.132 110.846 108.800 -0.144 0.000 2.141 333 G HA2 -0.252 3.609 3.960 -0.165 0.000 0.242 333 G HA3 -0.252 3.609 3.960 -0.165 0.000 0.242 333 G C -0.377 174.275 174.900 -0.413 0.000 0.982 333 G CA -0.351 44.577 45.100 -0.286 0.000 0.662 333 G HN 0.433 nan 8.290 nan 0.000 0.527 334 F N 0.579 120.545 119.950 0.027 0.000 2.432 334 F HA 0.537 4.991 4.527 -0.123 0.000 0.329 334 F C 1.239 177.063 175.800 0.039 0.000 1.076 334 F CA -0.868 57.151 58.000 0.032 0.000 1.018 334 F CB 1.101 40.117 39.000 0.026 0.000 1.201 334 F HN -0.112 nan 8.300 nan 0.000 0.489 335 D N 0.081 120.627 120.400 0.243 0.000 2.213 335 D HA 0.016 4.557 4.640 -0.165 0.000 0.205 335 D C 0.258 176.648 176.300 0.150 0.000 0.961 335 D CA 1.255 55.355 54.000 0.166 0.000 0.853 335 D CB 0.257 41.146 40.800 0.150 0.000 0.967 335 D HN 0.374 nan 8.370 nan 0.000 0.496 336 T N 0.348 114.987 114.554 0.141 0.000 2.916 336 T HA 0.447 4.698 4.350 -0.165 0.000 0.298 336 T C -0.624 174.065 174.700 -0.019 0.000 1.031 336 T CA -0.553 61.576 62.100 0.049 0.000 0.993 336 T CB 3.066 71.925 68.868 -0.015 0.000 1.045 336 T HN -0.349 nan 8.240 nan 0.000 0.454 337 V N 4.100 123.973 119.914 -0.068 0.000 2.448 337 V HA 0.529 4.550 4.120 -0.165 0.000 0.295 337 V C -0.330 175.673 176.094 -0.153 0.000 1.025 337 V CA -0.788 61.413 62.300 -0.164 0.000 0.859 337 V CB 1.478 33.210 31.823 -0.152 0.000 0.988 337 V HN 0.762 nan 8.190 nan 0.000 0.431 338 I N 5.701 126.173 120.570 -0.162 0.000 2.359 338 I HA 0.557 4.628 4.170 -0.165 0.000 0.294 338 I C -0.282 175.784 176.117 -0.084 0.000 0.987 338 I CA -0.760 60.458 61.300 -0.138 0.000 1.225 338 I CB 1.804 39.719 38.000 -0.141 0.000 1.366 338 I HN 0.498 nan 8.210 nan 0.000 0.466 339 V N 1.598 121.455 119.914 -0.095 0.000 2.540 339 V HA 0.597 4.618 4.120 -0.165 0.000 0.302 339 V C -0.939 175.114 176.094 -0.067 0.000 1.035 339 V CA -0.454 61.831 62.300 -0.024 0.000 0.873 339 V CB 1.981 33.702 31.823 -0.170 0.000 0.992 339 V HN 0.716 nan 8.190 nan 0.000 0.428 340 D N 5.307 125.756 120.400 0.083 0.000 2.613 340 D HA 0.434 4.975 4.640 -0.165 0.000 0.312 340 D C -2.532 173.592 176.300 -0.293 0.000 1.202 340 D CA -1.466 52.534 54.000 -0.000 0.000 0.825 340 D CB 1.537 42.471 40.800 0.223 0.000 1.113 340 D HN 0.549 nan 8.370 nan 0.000 0.502 341 P HA 0.258 nan 4.420 nan 0.000 0.272 341 P C -2.354 174.613 177.300 -0.554 0.000 1.240 341 P CA -0.971 61.416 63.100 -1.188 0.000 0.791 341 P CB 0.188 31.365 31.700 -0.871 0.000 0.978 342 P HA 0.210 nan 4.420 nan 0.000 0.282 342 P C 1.000 178.197 177.300 -0.172 0.000 1.286 342 P CA -0.206 62.751 63.100 -0.238 0.000 0.777 342 P CB 0.789 32.395 31.700 -0.156 0.000 1.184 343 R N -0.315 120.110 120.500 -0.126 0.000 2.139 343 R HA -0.147 4.094 4.340 -0.165 0.000 0.243 343 R C 2.199 178.460 176.300 -0.065 0.000 1.145 343 R CA 1.889 57.935 56.100 -0.091 0.000 0.976 343 R CB -1.050 29.198 30.300 -0.086 0.000 0.866 343 R HN 0.526 nan 8.270 nan 0.000 0.449 344 A N 0.615 123.396 122.820 -0.065 0.000 2.121 344 A HA 0.117 4.337 4.320 -0.165 0.000 0.218 344 A C 1.139 178.699 177.584 -0.040 0.000 1.154 344 A CA 1.140 53.149 52.037 -0.047 0.000 0.679 344 A CB -0.498 18.481 19.000 -0.036 0.000 0.795 344 A HN 0.521 nan 8.150 nan 0.000 0.458 345 G N -1.617 107.150 108.800 -0.056 0.000 2.681 345 G HA2 -0.160 3.700 3.960 -0.165 0.000 0.220 345 G HA3 -0.160 3.700 3.960 -0.165 0.000 0.220 345 G C -0.291 174.584 174.900 -0.042 0.000 1.353 345 G CA -0.343 44.746 45.100 -0.018 0.000 0.872 345 G HN 0.703 nan 8.290 nan 0.000 0.557 346 L N 1.248 122.479 121.223 0.014 0.000 2.410 346 L HA 0.225 4.466 4.340 -0.165 0.000 0.273 346 L C 1.417 178.352 176.870 0.108 0.000 1.144 346 L CA -0.831 54.054 54.840 0.075 0.000 0.863 346 L CB 0.786 42.880 42.059 0.058 0.000 1.140 346 L HN 0.672 nan 8.230 nan 0.000 0.463 347 H N 5.773 124.894 119.070 0.085 0.000 3.064 347 H HA -0.018 4.434 4.556 -0.173 0.000 0.329 347 H C -1.740 173.605 175.328 0.028 0.000 1.020 347 H CA -1.012 55.064 56.048 0.047 0.000 1.402 347 H CB 1.384 31.171 29.762 0.041 0.000 1.379 347 H HN 0.385 nan 8.280 nan 0.000 0.594 348 P HA -0.170 nan 4.420 nan 0.000 0.217 348 P C 1.405 178.824 177.300 0.199 0.000 1.151 348 P CA 1.767 64.906 63.100 0.064 0.000 0.849 348 P CB 0.155 31.826 31.700 -0.048 0.000 0.787 349 R N -1.330 119.435 120.500 0.441 0.000 2.096 349 R HA -0.106 4.135 4.340 -0.165 0.000 0.235 349 R C 2.168 178.513 176.300 0.075 0.000 1.127 349 R CA 0.947 57.152 56.100 0.175 0.000 0.968 349 R CB -1.099 29.209 30.300 0.013 0.000 0.861 349 R HN 0.178 nan 8.270 nan 0.000 0.440 350 L N 0.660 121.937 121.223 0.091 0.000 2.056 350 L HA -0.104 4.137 4.340 -0.165 0.000 0.207 350 L C 2.179 179.073 176.870 0.040 0.000 1.078 350 L CA 1.453 56.308 54.840 0.024 0.000 0.749 350 L CB -0.582 41.495 42.059 0.031 0.000 0.901 350 L HN 0.031 nan 8.230 nan 0.000 0.433 351 V N -0.439 119.517 119.914 0.069 0.000 2.332 351 V HA -0.315 3.705 4.120 -0.165 0.000 0.248 351 V C 2.534 178.666 176.094 0.063 0.000 1.055 351 V CA 2.235 64.570 62.300 0.059 0.000 1.038 351 V CB -0.534 31.324 31.823 0.058 0.000 0.651 351 V HN 0.612 nan 8.190 nan 0.000 0.450 352 K N -0.262 120.174 120.400 0.060 0.000 2.063 352 K HA -0.190 4.031 4.320 -0.165 0.000 0.208 352 K C 2.418 179.046 176.600 0.047 0.000 1.048 352 K CA 2.100 58.417 56.287 0.051 0.000 0.928 352 K CB -0.325 32.201 32.500 0.044 0.000 0.713 352 K HN 0.487 nan 8.250 nan 0.000 0.442 353 R N 0.726 121.247 120.500 0.035 0.000 2.075 353 R HA -0.048 4.192 4.340 -0.165 0.000 0.232 353 R C 2.414 178.745 176.300 0.051 0.000 1.126 353 R CA 1.002 57.118 56.100 0.027 0.000 0.963 353 R CB -0.315 29.983 30.300 -0.002 0.000 0.858 353 R HN 0.151 nan 8.270 nan 0.000 0.435 354 L N 0.776 122.034 121.223 0.059 0.000 2.056 354 L HA -0.180 4.061 4.340 -0.165 0.000 0.207 354 L C 1.853 178.837 176.870 0.190 0.000 1.078 354 L CA 1.001 55.900 54.840 0.098 0.000 0.749 354 L CB -0.416 41.666 42.059 0.038 0.000 0.901 354 L HN 0.192 nan 8.230 nan 0.000 0.433 355 N N -0.098 118.699 118.700 0.160 0.000 2.223 355 N HA -0.195 4.446 4.740 -0.165 0.000 0.185 355 N C 1.882 177.443 175.510 0.085 0.000 1.016 355 N CA 1.098 54.236 53.050 0.147 0.000 0.863 355 N CB -0.192 38.357 38.487 0.103 0.000 0.983 355 N HN 0.314 nan 8.380 nan 0.000 0.429 356 R N 0.738 121.280 120.500 0.069 0.000 2.066 356 R HA 0.046 4.287 4.340 -0.165 0.000 0.224 356 R C 1.353 177.682 176.300 0.047 0.000 1.122 356 R CA 0.858 56.983 56.100 0.043 0.000 0.974 356 R CB 0.211 30.530 30.300 0.032 0.000 0.871 356 R HN -0.010 nan 8.270 nan 0.000 0.435 357 E N 0.960 121.200 120.200 0.067 0.000 2.158 357 E HA -0.038 4.213 4.350 -0.165 0.000 0.191 357 E C -0.046 176.609 176.600 0.092 0.000 0.982 357 E CA 0.433 56.876 56.400 0.071 0.000 0.823 357 E CB 0.240 29.990 29.700 0.083 0.000 0.766 357 E HN 0.092 nan 8.360 nan 0.000 0.468 358 K N 1.053 121.537 120.400 0.141 0.000 3.653 358 K HA -0.124 4.096 4.320 -0.165 0.000 0.275 358 K C -2.365 174.350 176.600 0.192 0.000 0.962 358 K CA 0.313 56.704 56.287 0.173 0.000 0.773 358 K CB -1.947 30.567 32.500 0.024 0.000 1.463 358 K HN 0.271 nan 8.250 nan 0.000 0.450 359 P HA -0.041 nan 4.420 nan 0.000 0.267 359 P C 1.336 178.781 177.300 0.241 0.000 1.200 359 P CA 0.655 63.878 63.100 0.206 0.000 0.772 359 P CB 0.594 32.403 31.700 0.183 0.000 0.855 360 G N 1.756 110.656 108.800 0.168 0.000 2.442 360 G HA2 -0.060 3.801 3.960 -0.165 0.000 0.219 360 G HA3 -0.060 3.801 3.960 -0.165 0.000 0.219 360 G C 0.214 175.232 174.900 0.196 0.000 1.141 360 G CA 0.565 45.753 45.100 0.148 0.000 0.763 360 G HN 0.482 nan 8.290 nan 0.000 0.554 361 V N 0.535 120.552 119.914 0.171 0.000 2.686 361 V HA 0.482 4.503 4.120 -0.165 0.000 0.306 361 V C -0.758 175.364 176.094 0.046 0.000 1.065 361 V CA -0.752 61.625 62.300 0.129 0.000 0.894 361 V CB 2.194 34.060 31.823 0.072 0.000 1.004 361 V HN 0.124 nan 8.190 nan 0.000 0.424 362 I N 4.167 124.717 120.570 -0.034 0.000 2.404 362 I HA 0.523 4.594 4.170 -0.165 0.000 0.293 362 I C -0.672 175.413 176.117 -0.054 0.000 0.992 362 I CA -0.892 60.329 61.300 -0.131 0.000 1.149 362 I CB 2.117 39.909 38.000 -0.347 0.000 1.315 362 I HN 0.266 nan 8.210 nan 0.000 0.446 363 V N 6.887 126.760 119.914 -0.068 0.000 2.357 363 V HA 0.261 4.282 4.120 -0.165 0.000 0.284 363 V C -0.845 175.243 176.094 -0.011 0.000 1.018 363 V CA -0.618 61.648 62.300 -0.057 0.000 0.841 363 V CB 1.240 32.972 31.823 -0.151 0.000 0.991 363 V HN 0.523 nan 8.190 nan 0.000 0.437 364 Y N 4.609 124.867 120.300 -0.070 0.000 2.334 364 Y HA 0.664 5.167 4.550 -0.078 0.000 0.336 364 Y C -0.433 175.396 175.900 -0.118 0.000 0.960 364 Y CA -0.824 57.266 58.100 -0.018 0.000 1.164 364 Y CB 1.675 40.241 38.460 0.176 0.000 1.155 364 Y HN 0.428 nan 8.280 nan 0.000 0.478 365 V N 5.248 125.300 119.914 0.231 0.000 2.435 365 V HA 0.531 4.551 4.120 -0.165 0.000 0.290 365 V C -0.508 175.707 176.094 0.203 0.000 1.030 365 V CA -0.425 61.932 62.300 0.096 0.000 0.881 365 V CB 1.540 33.373 31.823 0.016 0.000 0.983 365 V HN 0.735 nan 8.190 nan 0.000 0.445 366 S N 2.550 118.293 115.700 0.072 0.000 2.543 366 S HA 0.280 4.650 4.470 -0.165 0.000 0.273 366 S C 0.095 174.703 174.600 0.013 0.000 1.152 366 S CA -0.275 57.973 58.200 0.081 0.000 0.910 366 S CB 1.354 64.588 63.200 0.057 0.000 1.105 366 S HN 1.068 nan 8.310 nan 0.000 0.465 367 C N 2.820 122.141 119.300 0.036 0.000 2.688 367 C HA 0.556 4.917 4.460 -0.165 0.000 0.297 367 C C 0.078 175.047 174.990 -0.034 0.000 1.308 367 C CA -0.805 58.233 59.018 0.034 0.000 1.726 367 C CB -1.897 25.887 27.740 0.073 0.000 1.982 367 C HN 0.658 nan 8.230 nan 0.000 0.604 368 N N 2.106 120.792 118.700 -0.024 0.000 2.851 368 N HA 0.232 4.873 4.740 -0.165 0.000 0.248 368 N C -2.267 173.241 175.510 -0.002 0.000 1.221 368 N CA -0.895 52.141 53.050 -0.024 0.000 0.847 368 N CB 1.415 39.889 38.487 -0.022 0.000 1.150 368 N HN 0.168 nan 8.380 nan 0.000 0.507 369 P HA -0.150 nan 4.420 nan 0.000 0.216 369 P C 1.086 178.404 177.300 0.030 0.000 1.153 369 P CA 1.387 64.482 63.100 -0.008 0.000 0.858 369 P CB 0.585 32.247 31.700 -0.064 0.000 0.789 370 E N -1.080 119.114 120.200 -0.011 0.000 2.106 370 E HA -0.146 4.105 4.350 -0.165 0.000 0.192 370 E C 2.041 178.627 176.600 -0.023 0.000 0.984 370 E CA 1.843 58.228 56.400 -0.025 0.000 0.806 370 E CB -0.651 29.029 29.700 -0.034 0.000 0.750 370 E HN 0.411 nan 8.360 nan 0.000 0.458 371 T N -0.414 114.138 114.554 -0.002 0.000 2.777 371 T HA -0.183 4.068 4.350 -0.165 0.000 0.266 371 T C 1.819 176.519 174.700 0.000 0.000 1.040 371 T CA 0.801 62.905 62.100 0.008 0.000 1.141 371 T CB -0.514 68.373 68.868 0.032 0.000 0.868 371 T HN 0.155 nan 8.240 nan 0.000 0.444 372 F N 3.106 122.945 119.950 -0.185 0.000 2.091 372 F HA 0.037 4.441 4.527 -0.204 0.000 0.299 372 F C 2.622 178.245 175.800 -0.295 0.000 1.103 372 F CA 1.168 58.898 58.000 -0.450 0.000 1.228 372 F CB -1.060 37.620 39.000 -0.534 0.000 0.984 372 F HN 0.287 nan 8.300 nan 0.000 0.477 373 A N 0.831 123.457 122.820 -0.323 0.000 1.902 373 A HA -0.215 4.006 4.320 -0.165 0.000 0.217 373 A C 2.473 179.877 177.584 -0.299 0.000 1.181 373 A CA 1.750 53.572 52.037 -0.359 0.000 0.623 373 A CB -0.956 17.969 19.000 -0.125 0.000 0.818 373 A HN 0.512 nan 8.150 nan 0.000 0.443 374 R N -0.387 120.000 120.500 -0.188 0.000 2.080 374 R HA -0.185 4.055 4.340 -0.165 0.000 0.236 374 R C 1.422 177.646 176.300 -0.127 0.000 1.137 374 R CA 2.051 58.078 56.100 -0.122 0.000 0.943 374 R CB -0.433 29.825 30.300 -0.070 0.000 0.846 374 R HN 0.440 nan 8.270 nan 0.000 0.431 375 D N -0.138 120.184 120.400 -0.131 0.000 2.144 375 D HA -0.100 4.440 4.640 -0.165 0.000 0.200 375 D C 1.938 178.169 176.300 -0.115 0.000 0.978 375 D CA 0.904 54.879 54.000 -0.043 0.000 0.833 375 D CB -0.063 40.837 40.800 0.166 0.000 0.961 375 D HN 0.095 nan 8.370 nan 0.000 0.470 376 V N 0.995 120.701 119.914 -0.347 0.000 2.515 376 V HA -0.212 3.808 4.120 -0.165 0.000 0.250 376 V C 2.249 178.257 176.094 -0.143 0.000 1.058 376 V CA 1.384 63.491 62.300 -0.322 0.000 1.064 376 V CB -0.316 31.110 31.823 -0.662 0.000 0.675 376 V HN 0.181 nan 8.190 nan 0.000 0.461 377 K N -0.256 120.060 120.400 -0.140 0.000 2.097 377 K HA -0.143 4.077 4.320 -0.165 0.000 0.206 377 K C 2.067 178.650 176.600 -0.028 0.000 1.049 377 K CA 1.626 57.872 56.287 -0.068 0.000 0.933 377 K CB -0.244 32.215 32.500 -0.067 0.000 0.717 377 K HN 0.444 nan 8.250 nan 0.000 0.442 378 M N 0.634 120.220 119.600 -0.023 0.000 2.319 378 M HA -0.019 4.362 4.480 -0.165 0.000 0.265 378 M C 0.567 176.893 176.300 0.044 0.000 1.068 378 M CA 0.749 56.053 55.300 0.008 0.000 1.118 378 M CB -0.115 32.489 32.600 0.008 0.000 1.395 378 M HN -0.002 nan 8.290 nan 0.000 0.435 379 L N 1.372 122.632 121.223 0.062 0.000 2.397 379 L HA 0.057 4.298 4.340 -0.165 0.000 0.271 379 L C 0.023 177.019 176.870 0.210 0.000 1.148 379 L CA -0.369 54.567 54.840 0.159 0.000 0.825 379 L CB 0.475 42.621 42.059 0.144 0.000 1.117 379 L HN 0.056 nan 8.230 nan 0.000 0.456 380 D N 3.187 123.741 120.400 0.258 0.000 2.934 380 D HA 0.178 4.719 4.640 -0.165 0.000 0.237 380 D C -0.923 175.334 176.300 -0.071 0.000 1.158 380 D CA 0.602 54.646 54.000 0.073 0.000 0.971 380 D CB -0.345 40.443 40.800 -0.019 0.000 1.123 380 D HN 0.237 nan 8.370 nan 0.000 0.467 381 Y N -0.341 119.961 120.300 0.004 0.000 2.597 381 Y HA 0.313 4.833 4.550 -0.049 0.000 0.340 381 Y C 0.455 176.355 175.900 0.000 0.000 1.097 381 Y CA -1.425 56.681 58.100 0.010 0.000 1.037 381 Y CB 1.767 40.245 38.460 0.031 0.000 1.305 381 Y HN -0.105 nan 8.280 nan 0.000 0.463 382 R N 1.225 121.816 120.500 0.152 0.000 2.828 382 R HA 0.748 4.988 4.340 -0.165 0.000 0.264 382 R C -1.416 174.947 176.300 0.104 0.000 1.022 382 R CA -0.848 55.301 56.100 0.081 0.000 1.021 382 R CB 1.373 31.685 30.300 0.021 0.000 1.163 382 R HN 0.614 nan 8.270 nan 0.000 0.494 383 I N 2.321 122.931 120.570 0.067 0.000 2.421 383 I HA -0.030 4.041 4.170 -0.165 0.000 0.291 383 I C 0.527 176.658 176.117 0.023 0.000 1.089 383 I CA 0.181 61.533 61.300 0.087 0.000 1.354 383 I CB 0.957 39.034 38.000 0.129 0.000 1.413 383 I HN 0.831 nan 8.210 nan 0.000 0.513 384 D N 5.261 125.689 120.400 0.047 0.000 2.197 384 D HA 0.026 4.566 4.640 -0.165 0.000 0.212 384 D C 0.302 176.604 176.300 0.003 0.000 0.963 384 D CA 1.362 55.374 54.000 0.019 0.000 0.864 384 D CB 0.568 41.393 40.800 0.041 0.000 1.009 384 D HN 0.575 nan 8.370 nan 0.000 0.479 385 E N -0.722 119.491 120.200 0.021 0.000 2.390 385 E HA 0.549 4.799 4.350 -0.165 0.000 0.277 385 E C -1.299 175.319 176.600 0.030 0.000 0.939 385 E CA -0.746 55.662 56.400 0.014 0.000 0.769 385 E CB 2.870 32.574 29.700 0.005 0.000 1.251 385 E HN 0.070 nan 8.360 nan 0.000 0.450 386 I N 1.700 122.291 120.570 0.035 0.000 2.743 386 I HA 0.442 4.513 4.170 -0.165 0.000 0.292 386 I C -1.922 174.194 176.117 -0.002 0.000 1.343 386 I CA -0.697 60.615 61.300 0.020 0.000 1.038 386 I CB 1.678 39.741 38.000 0.105 0.000 1.311 386 I HN 0.339 nan 8.210 nan 0.000 0.426 387 V N 5.243 125.121 119.914 -0.059 0.000 3.049 387 V HA 0.837 4.858 4.120 -0.165 0.000 0.309 387 V C -0.379 175.653 176.094 -0.103 0.000 1.148 387 V CA -0.617 61.645 62.300 -0.063 0.000 0.990 387 V CB 1.734 33.525 31.823 -0.054 0.000 1.039 387 V HN 0.826 nan 8.190 nan 0.000 0.430 388 A N 2.962 125.722 122.820 -0.100 0.000 2.324 388 A HA 0.965 5.185 4.320 -0.165 0.000 0.330 388 A C -1.275 176.259 177.584 -0.084 0.000 1.165 388 A CA -0.471 51.502 52.037 -0.106 0.000 0.813 388 A CB 1.025 19.956 19.000 -0.114 0.000 1.197 388 A HN 0.706 nan 8.150 nan 0.000 0.484 389 L N 1.424 122.601 121.223 -0.078 0.000 2.341 389 L HA 0.351 4.592 4.340 -0.165 0.000 0.278 389 L C -0.242 176.580 176.870 -0.079 0.000 1.005 389 L CA -0.306 54.488 54.840 -0.077 0.000 0.818 389 L CB 1.838 43.845 42.059 -0.085 0.000 1.259 389 L HN 0.705 nan 8.230 nan 0.000 0.418 390 D N 3.214 123.572 120.400 -0.070 0.000 2.489 390 D HA 0.060 4.601 4.640 -0.165 0.000 0.237 390 D C 0.920 177.124 176.300 -0.160 0.000 1.212 390 D CA 0.208 54.173 54.000 -0.059 0.000 1.058 390 D CB 0.564 41.356 40.800 -0.013 0.000 1.098 390 D HN 0.333 nan 8.370 nan 0.000 0.509 391 M N 1.866 121.267 119.600 -0.331 0.000 2.492 391 M HA 0.005 4.386 4.480 -0.165 0.000 0.262 391 M C -0.064 175.744 176.300 -0.819 0.000 1.090 391 M CA 0.563 55.434 55.300 -0.715 0.000 1.110 391 M CB -0.104 31.789 32.600 -1.178 0.000 1.407 391 M HN 0.279 nan 8.290 nan 0.000 0.470 392 F N 0.043 120.011 119.950 0.031 0.000 2.564 392 F HA 0.399 4.823 4.527 -0.171 0.000 0.329 392 F C -2.275 173.526 175.800 0.001 0.000 1.458 392 F CA -2.901 55.140 58.000 0.067 0.000 1.117 392 F CB -0.219 38.863 39.000 0.137 0.000 1.383 392 F HN -0.123 nan 8.300 nan 0.000 0.571 393 P HA -0.012 nan 4.420 nan 0.000 0.266 393 P C 0.176 177.355 177.300 -0.202 0.000 1.193 393 P CA 0.942 63.886 63.100 -0.260 0.000 0.770 393 P CB 0.221 31.454 31.700 -0.777 0.000 0.836 394 H N -2.269 116.854 119.070 0.088 0.000 3.415 394 H HA -0.137 4.321 4.556 -0.164 0.000 0.213 394 H C 0.488 175.861 175.328 0.075 0.000 1.091 394 H CA 1.496 57.592 56.048 0.080 0.000 1.182 394 H CB -2.465 27.341 29.762 0.073 0.000 1.160 394 H HN 0.592 nan 8.280 nan 0.000 0.319 395 T N -3.188 111.437 114.554 0.119 0.000 2.916 395 T HA 0.522 4.773 4.350 -0.165 0.000 0.292 395 T C -2.276 172.354 174.700 -0.116 0.000 1.064 395 T CA -1.682 60.412 62.100 -0.010 0.000 1.011 395 T CB 3.574 72.470 68.868 0.047 0.000 1.152 395 T HN -0.248 nan 8.240 nan 0.000 0.510 396 P HA 0.122 nan 4.420 nan 0.000 0.245 396 P C 0.020 177.248 177.300 -0.119 0.000 1.212 396 P CA 0.366 63.384 63.100 -0.138 0.000 0.774 396 P CB -0.233 31.345 31.700 -0.204 0.000 0.999 397 H N -0.852 118.251 119.070 0.056 0.000 2.511 397 H HA 0.444 4.901 4.556 -0.165 0.000 0.346 397 H C 0.046 175.487 175.328 0.188 0.000 1.128 397 H CA -0.526 55.523 56.048 0.002 0.000 1.342 397 H CB 1.602 31.184 29.762 -0.300 0.000 1.470 397 H HN -0.171 nan 8.280 nan 0.000 0.546 398 V N 1.388 121.475 119.914 0.289 0.000 3.078 398 V HA 0.196 4.216 4.120 -0.165 0.000 0.311 398 V C -0.823 175.419 176.094 0.247 0.000 1.138 398 V CA -0.790 61.661 62.300 0.252 0.000 1.007 398 V CB 2.931 34.786 31.823 0.053 0.000 1.045 398 V HN 0.813 nan 8.190 nan 0.000 0.432 399 E N 3.034 123.331 120.200 0.161 0.000 2.113 399 E HA 0.561 4.812 4.350 -0.165 0.000 0.273 399 E C -1.314 175.260 176.600 -0.043 0.000 0.924 399 E CA -0.177 56.276 56.400 0.088 0.000 0.764 399 E CB 1.206 30.932 29.700 0.043 0.000 1.104 399 E HN 0.594 nan 8.360 nan 0.000 0.406 400 L N 3.814 124.969 121.223 -0.115 0.000 2.360 400 L HA 0.600 4.841 4.340 -0.165 0.000 0.271 400 L C -0.801 175.928 176.870 -0.233 0.000 1.057 400 L CA -1.135 53.564 54.840 -0.235 0.000 0.803 400 L CB 1.647 43.441 42.059 -0.441 0.000 1.207 400 L HN 0.370 nan 8.230 nan 0.000 0.445 401 V N 1.933 121.708 119.914 -0.231 0.000 2.524 401 V HA 0.644 4.664 4.120 -0.165 0.000 0.297 401 V C -0.340 175.638 176.094 -0.193 0.000 1.035 401 V CA -0.540 61.644 62.300 -0.194 0.000 0.867 401 V CB 1.527 33.257 31.823 -0.155 0.000 1.004 401 V HN 0.813 nan 8.190 nan 0.000 0.426 402 A N 4.289 127.000 122.820 -0.183 0.000 2.343 402 A HA 0.791 5.012 4.320 -0.165 0.000 0.316 402 A C -0.498 177.099 177.584 0.021 0.000 1.104 402 A CA -0.766 51.224 52.037 -0.078 0.000 0.768 402 A CB 1.410 20.363 19.000 -0.078 0.000 1.213 402 A HN 0.752 nan 8.150 nan 0.000 0.456 403 K N 3.233 123.651 120.400 0.030 0.000 2.234 403 K HA 0.624 4.845 4.320 -0.165 0.000 0.277 403 K C -1.411 175.242 176.600 0.089 0.000 1.038 403 K CA -0.294 56.017 56.287 0.040 0.000 0.888 403 K CB 0.441 32.952 32.500 0.018 0.000 1.091 403 K HN 0.695 nan 8.250 nan 0.000 0.467 404 L N 4.719 126.004 121.223 0.104 0.000 2.322 404 L HA 0.568 4.809 4.340 -0.165 0.000 0.281 404 L C -0.534 176.496 176.870 0.267 0.000 1.014 404 L CA -1.073 53.865 54.840 0.163 0.000 0.815 404 L CB 1.716 43.829 42.059 0.090 0.000 1.247 404 L HN 0.400 nan 8.230 nan 0.000 0.421 405 V N 0.000 120.102 119.914 0.313 0.000 2.409 405 V HA 0.000 4.021 4.120 -0.165 0.000 0.244 405 V CA 0.000 62.470 62.300 0.283 0.000 1.235 405 V CB 0.000 31.897 31.823 0.123 0.000 1.184 405 V HN 0.000 nan 8.190 nan 0.000 0.556