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 1ez4_1_C DATA FIRST_RESID 16 DATA SEQUENCE SMPNHQKVVL VGDGAVGSSY AFAMAQQGIA EEFVIVDVVK DRTKGDALDL DATA SEQUENCE EDAQAFTAXP KKIYSGEYSD CKDADLVVIT AGAXXXXXXX XXXLVNKNLN DATA SEQUENCE ILSSIVKPVV DSGFDGIFLV AANPVDILTY ATWKFSGFPK ERVIGSGTSL DATA SEQUENCE DSSRLRVALG KQFNVDPRSV DAYIMGEHGD SEFAAYSTAT IGTRPVRDVA DATA SEQUENCE KEQGXVSDDD LAKLEDGVRN KAYDIINLKG ATFYGIGTAL MRISKAILRD DATA SEQUENCE ENAVLPVGAY MDGQYGLNDI YIGTPAIIGG TGLKQIIESP LSADELKKMQ DATA SEQUENCE DSAATLKKVL NDGLAELEN 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 16 S HA 0.000 nan 4.470 nan 0.000 0.327 16 S C 0.000 174.664 174.600 0.106 0.000 1.055 16 S CA 0.000 58.286 58.200 0.144 0.000 1.107 16 S CB 0.000 63.345 63.200 0.241 0.000 0.593 17 M N 0.574 120.241 119.600 0.112 0.000 2.716 17 M HA 0.763 5.243 4.480 0.000 0.000 0.278 17 M C -3.091 173.246 176.300 0.061 0.000 1.281 17 M CA -1.958 53.360 55.300 0.030 0.000 0.814 17 M CB 0.797 33.353 32.600 -0.073 0.000 1.719 17 M HN -0.020 nan 8.290 nan 0.000 0.457 18 P HA 0.195 nan 4.420 nan 0.000 0.267 18 P C -0.876 176.476 177.300 0.087 0.000 1.209 18 P CA 0.436 63.568 63.100 0.052 0.000 0.763 18 P CB 0.109 31.826 31.700 0.028 0.000 0.816 19 N N 0.322 119.073 118.700 0.086 0.000 2.725 19 N HA -0.257 4.484 4.740 0.000 0.000 0.249 19 N C -0.493 175.100 175.510 0.138 0.000 1.103 19 N CA 0.997 54.100 53.050 0.088 0.000 0.707 19 N CB -2.137 36.390 38.487 0.067 0.000 1.043 19 N HN 0.701 nan 8.380 nan 0.000 0.553 20 H N 0.289 119.379 119.070 0.033 0.000 2.953 20 H HA 0.306 4.862 4.556 0.000 0.000 0.290 20 H C -0.428 174.929 175.328 0.049 0.000 1.113 20 H CA -0.311 55.762 56.048 0.042 0.000 1.454 20 H CB 0.594 30.381 29.762 0.043 0.000 1.525 20 H HN 0.071 nan 8.280 nan 0.000 0.505 21 Q N 2.995 122.716 119.800 -0.132 0.000 2.293 21 Q HA 0.219 4.559 4.340 0.000 0.000 0.251 21 Q C -0.539 175.377 176.000 -0.140 0.000 0.930 21 Q CA -0.282 55.473 55.803 -0.080 0.000 0.893 21 Q CB 1.586 30.307 28.738 -0.029 0.000 1.215 21 Q HN 0.449 nan 8.270 nan 0.000 0.425 22 K N 2.029 122.417 120.400 -0.021 0.000 2.502 22 K HA 0.416 4.736 4.320 0.000 0.000 0.254 22 K C -1.609 174.987 176.600 -0.007 0.000 0.947 22 K CA -0.460 55.827 56.287 0.000 0.000 0.834 22 K CB 1.262 33.807 32.500 0.076 0.000 1.112 22 K HN 0.368 nan 8.250 nan 0.000 0.427 23 V N 4.377 124.248 119.914 -0.072 0.000 2.435 23 V HA 0.361 4.481 4.120 0.000 0.000 0.290 23 V C -0.415 175.434 176.094 -0.409 0.000 1.030 23 V CA -0.909 61.290 62.300 -0.168 0.000 0.881 23 V CB 1.718 33.471 31.823 -0.118 0.000 0.983 23 V HN 0.477 nan 8.190 nan 0.000 0.445 24 V N 5.935 125.639 119.914 -0.349 0.000 2.370 24 V HA 0.375 4.495 4.120 0.000 0.000 0.283 24 V C -0.267 175.610 176.094 -0.361 0.000 1.023 24 V CA -0.566 61.493 62.300 -0.401 0.000 0.857 24 V CB 1.548 33.201 31.823 -0.283 0.000 0.985 24 V HN 0.672 nan 8.190 nan 0.000 0.443 25 L N 7.442 128.405 121.223 -0.434 0.000 2.278 25 L HA 0.504 4.844 4.340 0.000 0.000 0.287 25 L C -0.248 176.585 176.870 -0.062 0.000 1.072 25 L CA 0.403 55.149 54.840 -0.157 0.000 0.819 25 L CB 1.248 43.305 42.059 -0.002 0.000 1.176 25 L HN 0.438 nan 8.230 nan 0.000 0.435 26 V N 5.434 125.345 119.914 -0.005 0.000 2.333 26 V HA 0.782 4.902 4.120 0.000 0.000 0.274 26 V C 0.526 176.651 176.094 0.052 0.000 1.028 26 V CA 0.079 62.406 62.300 0.045 0.000 0.851 26 V CB 0.559 32.457 31.823 0.125 0.000 1.000 26 V HN 1.028 nan 8.190 nan 0.000 0.456 27 G N 3.942 112.770 108.800 0.046 0.000 2.768 27 G HA2 -0.096 3.864 3.960 0.000 0.000 0.666 27 G HA3 -0.096 3.864 3.960 0.000 0.000 0.666 27 G C -0.494 174.440 174.900 0.057 0.000 1.162 27 G CA -0.385 44.742 45.100 0.046 0.000 1.226 27 G HN 0.764 nan 8.290 nan 0.000 0.535 28 D N 1.016 121.440 120.400 0.040 0.000 2.706 28 D HA 0.437 5.077 4.640 0.000 0.000 0.236 28 D C 1.491 177.796 176.300 0.010 0.000 1.231 28 D CA 0.946 54.972 54.000 0.045 0.000 0.828 28 D CB -0.342 40.478 40.800 0.034 0.000 1.015 28 D HN 0.689 nan 8.370 nan 0.000 0.484 29 G N -0.661 108.140 108.800 0.002 0.000 2.489 29 G HA2 0.351 4.312 3.960 0.000 0.000 0.271 29 G HA3 0.351 4.312 3.960 0.000 0.000 0.271 29 G C 1.205 176.054 174.900 -0.086 0.000 1.427 29 G CA 0.061 45.136 45.100 -0.042 0.000 1.057 29 G HN 0.222 nan 8.290 nan 0.000 0.532 30 A N -1.557 121.150 122.820 -0.188 0.000 1.978 30 A HA 0.012 4.333 4.320 0.000 0.000 0.220 30 A C 2.517 179.993 177.584 -0.180 0.000 1.170 30 A CA 1.979 53.771 52.037 -0.409 0.000 0.636 30 A CB -0.621 17.876 19.000 -0.838 0.000 0.810 30 A HN 0.424 nan 8.150 nan 0.000 0.448 31 V N -0.294 119.634 119.914 0.023 0.000 2.244 31 V HA -0.152 3.968 4.120 0.000 0.000 0.244 31 V C 2.867 179.073 176.094 0.187 0.000 1.042 31 V CA 2.042 64.436 62.300 0.157 0.000 1.006 31 V CB -1.424 30.474 31.823 0.124 0.000 0.641 31 V HN 0.588 nan 8.190 nan 0.000 0.446 32 G N -1.312 107.579 108.800 0.151 0.000 2.440 32 G HA2 -0.319 3.641 3.960 0.000 0.000 0.218 32 G HA3 -0.319 3.641 3.960 0.000 0.000 0.218 32 G C 1.963 177.038 174.900 0.292 0.000 1.154 32 G CA 1.395 46.641 45.100 0.243 0.000 0.767 32 G HN 0.476 nan 8.290 nan 0.000 0.552 33 S N 0.603 116.393 115.700 0.149 0.000 2.368 33 S HA -0.131 4.339 4.470 0.000 0.000 0.224 33 S C 2.751 177.437 174.600 0.143 0.000 1.029 33 S CA 1.861 60.119 58.200 0.096 0.000 0.988 33 S CB -0.416 62.773 63.200 -0.018 0.000 0.838 33 S HN 0.580 nan 8.310 nan 0.000 0.462 34 S N 0.007 115.831 115.700 0.206 0.000 2.406 34 S HA -0.113 4.357 4.470 0.000 0.000 0.228 34 S C 1.789 176.605 174.600 0.359 0.000 1.020 34 S CA 0.963 59.382 58.200 0.364 0.000 0.965 34 S CB -0.938 62.597 63.200 0.558 0.000 0.798 34 S HN 0.683 nan 8.310 nan 0.000 0.488 35 Y N 3.048 123.469 120.300 0.201 0.000 2.114 35 Y HA -0.090 4.460 4.550 0.000 0.000 0.282 35 Y C 2.583 178.529 175.900 0.077 0.000 1.165 35 Y CA 1.141 59.336 58.100 0.158 0.000 1.148 35 Y CB -1.160 37.408 38.460 0.180 0.000 0.972 35 Y HN 0.330 nan 8.280 nan 0.000 0.504 36 A N -0.175 122.523 122.820 -0.204 0.000 1.933 36 A HA -0.194 4.126 4.320 0.000 0.000 0.218 36 A C 2.198 179.538 177.584 -0.407 0.000 1.175 36 A CA 1.579 53.204 52.037 -0.686 0.000 0.628 36 A CB -1.508 17.185 19.000 -0.511 0.000 0.814 36 A HN 0.597 nan 8.150 nan 0.000 0.444 37 F N 0.946 120.744 119.950 -0.253 0.000 2.146 37 F HA -0.030 4.498 4.527 0.000 0.000 0.298 37 F C 2.562 178.272 175.800 -0.149 0.000 1.096 37 F CA 0.729 58.633 58.000 -0.160 0.000 1.275 37 F CB -0.730 38.251 39.000 -0.031 0.000 1.008 37 F HN 0.251 nan 8.300 nan 0.000 0.480 38 A N 0.246 122.988 122.820 -0.131 0.000 1.902 38 A HA -0.209 4.111 4.320 0.000 0.000 0.217 38 A C 2.231 179.666 177.584 -0.249 0.000 1.181 38 A CA 1.885 53.808 52.037 -0.189 0.000 0.623 38 A CB -0.682 18.311 19.000 -0.011 0.000 0.818 38 A HN 0.366 nan 8.150 nan 0.000 0.443 39 M N -0.525 118.874 119.600 -0.335 0.000 2.213 39 M HA -0.108 4.372 4.480 0.000 0.000 0.263 39 M C 2.454 178.576 176.300 -0.296 0.000 1.062 39 M CA 1.531 56.631 55.300 -0.334 0.000 1.105 39 M CB -1.360 30.927 32.600 -0.521 0.000 1.385 39 M HN 0.510 nan 8.290 nan 0.000 0.417 40 A N -0.235 122.378 122.820 -0.346 0.000 1.897 40 A HA -0.130 4.190 4.320 0.000 0.000 0.215 40 A C 2.087 179.514 177.584 -0.261 0.000 1.181 40 A CA 0.993 52.871 52.037 -0.265 0.000 0.620 40 A CB -0.431 18.440 19.000 -0.215 0.000 0.821 40 A HN 0.433 nan 8.150 nan 0.000 0.443 41 Q N -0.297 119.273 119.800 -0.382 0.000 2.170 41 Q HA -0.144 4.196 4.340 0.000 0.000 0.203 41 Q C 1.742 177.628 176.000 -0.190 0.000 0.976 41 Q CA 1.177 56.785 55.803 -0.325 0.000 0.858 41 Q CB -0.281 28.211 28.738 -0.410 0.000 0.907 41 Q HN 0.667 nan 8.270 nan 0.000 0.433 42 Q N -0.923 118.775 119.800 -0.171 0.000 2.424 42 Q HA 0.107 4.448 4.340 0.000 0.000 0.204 42 Q C 0.771 176.724 176.000 -0.077 0.000 0.933 42 Q CA 0.712 56.452 55.803 -0.105 0.000 0.929 42 Q CB 0.469 29.155 28.738 -0.086 0.000 1.037 42 Q HN 0.522 nan 8.270 nan 0.000 0.511 43 G N 1.981 110.728 108.800 -0.088 0.000 2.249 43 G HA2 -0.271 3.690 3.960 0.000 0.000 0.273 43 G HA3 -0.271 3.690 3.960 0.000 0.000 0.273 43 G C 0.017 174.892 174.900 -0.041 0.000 1.036 43 G CA 0.147 45.212 45.100 -0.058 0.000 0.824 43 G HN 0.322 nan 8.290 nan 0.000 0.504 44 I N 0.687 121.229 120.570 -0.047 0.000 2.331 44 I HA 0.561 4.731 4.170 0.000 0.000 0.292 44 I C 0.876 176.992 176.117 -0.001 0.000 0.998 44 I CA 0.180 61.471 61.300 -0.014 0.000 1.267 44 I CB 1.366 39.366 38.000 0.001 0.000 1.386 44 I HN 1.276 nan 8.210 nan 0.000 0.476 45 A N 5.050 127.874 122.820 0.006 0.000 2.438 45 A HA -0.137 4.183 4.320 0.000 0.000 0.686 45 A C 0.327 177.888 177.584 -0.038 0.000 0.140 45 A CA -0.020 52.016 52.037 -0.003 0.000 0.026 45 A CB -0.550 18.489 19.000 0.066 0.000 3.973 45 A HN 0.810 nan 8.150 nan 0.000 0.548 46 E N 0.205 120.323 120.200 -0.136 0.000 2.431 46 E HA 0.275 4.626 4.350 0.000 0.000 0.200 46 E C 0.517 177.038 176.600 -0.132 0.000 0.995 46 E CA 1.068 57.363 56.400 -0.176 0.000 0.915 46 E CB 0.655 30.151 29.700 -0.339 0.000 0.930 46 E HN 0.674 nan 8.360 nan 0.000 0.496 47 E N -0.078 120.052 120.200 -0.117 0.000 2.263 47 E HA 0.343 4.693 4.350 0.000 0.000 0.268 47 E C -1.593 175.064 176.600 0.095 0.000 0.884 47 E CA -0.637 55.800 56.400 0.060 0.000 0.766 47 E CB 0.989 30.774 29.700 0.142 0.000 1.196 47 E HN -0.060 nan 8.360 nan 0.000 0.416 48 F N 5.227 125.124 119.950 -0.088 0.000 2.496 48 F HA 0.382 4.909 4.527 0.000 0.000 0.341 48 F C -1.407 174.220 175.800 -0.289 0.000 1.134 48 F CA -0.588 57.329 58.000 -0.139 0.000 0.968 48 F CB 1.166 40.100 39.000 -0.110 0.000 1.205 48 F HN 0.207 nan 8.300 nan 0.000 0.436 49 V N 7.174 126.766 119.914 -0.537 0.000 2.407 49 V HA 0.372 4.492 4.120 0.000 0.000 0.278 49 V C 0.203 176.054 176.094 -0.406 0.000 1.037 49 V CA -0.626 61.304 62.300 -0.616 0.000 0.900 49 V CB 1.460 32.947 31.823 -0.560 0.000 0.983 49 V HN 0.527 nan 8.190 nan 0.000 0.459 50 I N 5.236 125.679 120.570 -0.212 0.000 2.330 50 I HA 0.431 4.601 4.170 0.000 0.000 0.289 50 I C -0.575 175.487 176.117 -0.092 0.000 1.001 50 I CA -0.547 60.712 61.300 -0.068 0.000 1.193 50 I CB 1.606 39.642 38.000 0.059 0.000 1.345 50 I HN 0.280 nan 8.210 nan 0.000 0.461 51 V N 5.420 125.274 119.914 -0.101 0.000 2.448 51 V HA 0.553 4.673 4.120 0.000 0.000 0.295 51 V C -0.551 175.484 176.094 -0.097 0.000 1.025 51 V CA -0.335 61.880 62.300 -0.142 0.000 0.859 51 V CB 1.879 33.577 31.823 -0.208 0.000 0.988 51 V HN 0.668 nan 8.190 nan 0.000 0.431 52 D N 1.657 121.993 120.400 -0.107 0.000 2.622 52 D HA 0.317 4.957 4.640 0.000 0.000 0.255 52 D C 0.708 176.967 176.300 -0.068 0.000 1.246 52 D CA -0.232 53.731 54.000 -0.060 0.000 0.795 52 D CB 2.662 43.448 40.800 -0.023 0.000 1.369 52 D HN 0.298 nan 8.370 nan 0.000 0.425 53 V N -0.414 119.481 119.914 -0.031 0.000 2.332 53 V HA -0.053 4.068 4.120 0.000 0.000 0.248 53 V C 1.100 177.179 176.094 -0.024 0.000 1.055 53 V CA 1.010 63.297 62.300 -0.022 0.000 1.038 53 V CB -0.846 30.979 31.823 0.003 0.000 0.651 53 V HN 0.362 nan 8.190 nan 0.000 0.450 54 V N 2.095 121.997 119.914 -0.020 0.000 2.276 54 V HA 0.220 4.340 4.120 0.000 0.000 0.249 54 V C 1.604 177.685 176.094 -0.021 0.000 1.160 54 V CA -0.280 62.009 62.300 -0.018 0.000 1.042 54 V CB 0.255 32.069 31.823 -0.015 0.000 1.224 54 V HN 0.386 nan 8.190 nan 0.000 0.496 55 K N 1.794 122.179 120.400 -0.024 0.000 2.211 55 K HA -0.183 4.137 4.320 0.000 0.000 0.204 55 K C 1.299 177.892 176.600 -0.011 0.000 1.047 55 K CA 1.359 57.633 56.287 -0.022 0.000 0.935 55 K CB 0.097 32.584 32.500 -0.022 0.000 0.728 55 K HN 0.594 nan 8.250 nan 0.000 0.452 56 D N -0.020 120.374 120.400 -0.010 0.000 2.224 56 D HA -0.076 4.564 4.640 0.000 0.000 0.205 56 D C 1.928 178.223 176.300 -0.008 0.000 0.965 56 D CA 0.632 54.627 54.000 -0.007 0.000 0.852 56 D CB 0.094 40.889 40.800 -0.008 0.000 0.947 56 D HN 0.127 nan 8.370 nan 0.000 0.494 57 R N 0.002 120.495 120.500 -0.012 0.000 2.062 57 R HA -0.107 4.233 4.340 0.000 0.000 0.229 57 R C 2.079 178.374 176.300 -0.008 0.000 1.128 57 R CA 1.835 57.926 56.100 -0.015 0.000 0.960 57 R CB -0.273 30.016 30.300 -0.019 0.000 0.855 57 R HN 0.278 nan 8.270 nan 0.000 0.432 58 T N -0.974 113.577 114.554 -0.004 0.000 2.788 58 T HA -0.088 4.262 4.350 0.000 0.000 0.268 58 T C 1.720 176.432 174.700 0.019 0.000 1.044 58 T CA 1.196 63.300 62.100 0.007 0.000 1.139 58 T CB -0.139 68.727 68.868 -0.003 0.000 0.867 58 T HN 0.259 nan 8.240 nan 0.000 0.454 59 K N 1.120 121.530 120.400 0.017 0.000 2.009 59 K HA -0.006 4.314 4.320 0.000 0.000 0.210 59 K C 2.740 179.353 176.600 0.022 0.000 1.049 59 K CA 1.482 57.786 56.287 0.027 0.000 0.929 59 K CB -0.803 31.708 32.500 0.019 0.000 0.714 59 K HN 0.503 nan 8.250 nan 0.000 0.440 60 G N 0.952 109.757 108.800 0.008 0.000 2.422 60 G HA2 -0.269 3.691 3.960 0.000 0.000 0.218 60 G HA3 -0.269 3.691 3.960 0.000 0.000 0.218 60 G C 1.158 176.055 174.900 -0.004 0.000 1.140 60 G CA 0.956 46.055 45.100 -0.001 0.000 0.775 60 G HN 0.223 nan 8.290 nan 0.000 0.545 61 D N 0.561 120.959 120.400 -0.002 0.000 2.149 61 D HA 0.097 4.737 4.640 0.000 0.000 0.201 61 D C 2.777 179.083 176.300 0.009 0.000 0.972 61 D CA 1.020 55.015 54.000 -0.008 0.000 0.835 61 D CB -0.279 40.520 40.800 -0.002 0.000 0.966 61 D HN 0.202 nan 8.370 nan 0.000 0.476 62 A N 0.295 123.135 122.820 0.034 0.000 1.908 62 A HA -0.143 4.177 4.320 0.000 0.000 0.218 62 A C 2.374 179.984 177.584 0.044 0.000 1.181 62 A CA 1.082 53.152 52.037 0.055 0.000 0.627 62 A CB -0.792 18.260 19.000 0.088 0.000 0.818 62 A HN 0.335 nan 8.150 nan 0.000 0.445 63 L N -0.947 120.295 121.223 0.031 0.000 2.093 63 L HA -0.144 4.196 4.340 0.000 0.000 0.208 63 L C 2.344 179.219 176.870 0.009 0.000 1.085 63 L CA 1.481 56.334 54.840 0.022 0.000 0.755 63 L CB -0.459 41.609 42.059 0.015 0.000 0.904 63 L HN 0.359 nan 8.230 nan 0.000 0.435 64 D N 0.228 120.625 120.400 -0.005 0.000 2.103 64 D HA -0.121 4.520 4.640 0.000 0.000 0.199 64 D C 2.327 178.619 176.300 -0.013 0.000 0.978 64 D CA 1.096 55.082 54.000 -0.022 0.000 0.829 64 D CB 0.080 40.849 40.800 -0.052 0.000 0.981 64 D HN 0.137 nan 8.370 nan 0.000 0.464 65 L N 0.711 121.930 121.223 -0.007 0.000 2.046 65 L HA -0.135 4.205 4.340 0.000 0.000 0.208 65 L C 2.438 179.332 176.870 0.041 0.000 1.077 65 L CA 1.562 56.418 54.840 0.026 0.000 0.747 65 L CB -0.638 41.419 42.059 -0.004 0.000 0.896 65 L HN 0.240 nan 8.230 nan 0.000 0.432 66 E N -0.383 119.833 120.200 0.027 0.000 2.265 66 E HA -0.253 4.097 4.350 0.000 0.000 0.196 66 E C 1.062 177.671 176.600 0.016 0.000 0.996 66 E CA 1.368 57.783 56.400 0.025 0.000 0.832 66 E CB -0.249 29.473 29.700 0.035 0.000 0.756 66 E HN 0.449 nan 8.360 nan 0.000 0.491 67 D N 1.239 121.650 120.400 0.020 0.000 2.310 67 D HA -0.044 4.597 4.640 0.000 0.000 0.212 67 D C 1.793 178.110 176.300 0.029 0.000 0.965 67 D CA 1.143 55.149 54.000 0.010 0.000 0.879 67 D CB -0.054 40.757 40.800 0.017 0.000 0.921 67 D HN 0.401 nan 8.370 nan 0.000 0.510 68 A N 0.585 123.454 122.820 0.081 0.000 2.067 68 A HA -0.194 4.126 4.320 0.000 0.000 0.219 68 A C 2.043 179.651 177.584 0.040 0.000 1.158 68 A CA 0.919 53.030 52.037 0.123 0.000 0.661 68 A CB -0.396 18.718 19.000 0.190 0.000 0.801 68 A HN 0.210 nan 8.150 nan 0.000 0.452 69 Q N -0.508 119.286 119.800 -0.010 0.000 2.124 69 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 69 Q C 2.324 178.263 176.000 -0.102 0.000 0.977 69 Q CA 1.290 57.068 55.803 -0.041 0.000 0.850 69 Q CB -0.412 28.303 28.738 -0.038 0.000 0.901 69 Q HN 0.697 nan 8.270 nan 0.000 0.429 70 A N 0.016 122.700 122.820 -0.227 0.000 2.024 70 A HA -0.137 4.183 4.320 0.000 0.000 0.220 70 A C 1.055 178.332 177.584 -0.512 0.000 1.164 70 A CA 1.179 52.942 52.037 -0.456 0.000 0.643 70 A CB -0.163 18.360 19.000 -0.794 0.000 0.806 70 A HN 0.338 nan 8.150 nan 0.000 0.451 71 F N -1.165 118.786 119.950 0.002 0.000 2.724 71 F HA 0.176 4.704 4.527 0.000 0.000 0.310 71 F C 1.687 177.474 175.800 -0.022 0.000 1.107 71 F CA 0.367 58.364 58.000 -0.006 0.000 1.218 71 F CB -0.076 38.924 39.000 -0.000 0.000 1.042 71 F HN 0.301 nan 8.300 nan 0.000 0.540 72 T N -2.364 112.254 114.554 0.106 0.000 2.964 72 T HA 0.825 5.176 4.350 0.000 0.000 0.161 72 T C 0.476 175.181 174.700 0.010 0.000 0.859 72 T CA 0.460 62.583 62.100 0.038 0.000 1.015 72 T CB 0.241 69.098 68.868 -0.020 0.000 2.138 72 T HN -0.027 nan 8.240 nan 0.000 0.367 76 K N 0.906 121.320 120.400 0.025 0.000 2.550 76 K HA 0.333 4.653 4.320 0.000 0.000 0.252 76 K C -0.984 175.667 176.600 0.085 0.000 0.943 76 K CA -0.732 55.579 56.287 0.040 0.000 0.806 76 K CB 2.532 35.033 32.500 0.000 0.000 1.289 76 K HN 0.486 nan 8.250 nan 0.000 0.435 77 K N 6.022 126.508 120.400 0.143 0.000 2.219 77 K HA 0.267 4.587 4.320 0.000 0.000 0.280 77 K C -0.809 175.945 176.600 0.256 0.000 1.104 77 K CA -0.228 56.188 56.287 0.214 0.000 0.925 77 K CB 0.108 32.781 32.500 0.288 0.000 1.261 77 K HN 0.458 nan 8.250 nan 0.000 0.445 78 I N 6.239 126.938 120.570 0.215 0.000 2.339 78 I HA 0.324 4.495 4.170 0.000 0.000 0.290 78 I C -0.670 175.595 176.117 0.246 0.000 0.994 78 I CA -1.084 60.325 61.300 0.181 0.000 1.191 78 I CB 0.664 38.724 38.000 0.100 0.000 1.343 78 I HN 0.548 nan 8.210 nan 0.000 0.458 79 Y N 2.875 123.243 120.300 0.113 0.000 2.638 79 Y HA 0.544 5.094 4.550 0.000 0.000 0.335 79 Y C -0.529 175.408 175.900 0.061 0.000 1.155 79 Y CA -1.468 56.674 58.100 0.070 0.000 1.046 79 Y CB 1.006 39.494 38.460 0.047 0.000 1.303 79 Y HN 0.389 nan 8.280 nan 0.000 0.460 80 S N 0.670 116.487 115.700 0.195 0.000 2.523 80 S HA 0.738 5.208 4.470 0.000 0.000 0.275 80 S C -0.030 174.661 174.600 0.150 0.000 1.281 80 S CA 0.563 58.819 58.200 0.093 0.000 1.050 80 S CB -0.205 63.040 63.200 0.076 0.000 0.937 80 S HN 1.329 nan 8.310 nan 0.000 0.492 81 G N 3.290 112.103 108.800 0.023 0.000 3.166 81 G HA2 0.675 4.635 3.960 0.000 0.000 0.267 81 G HA3 0.675 4.635 3.960 0.000 0.000 0.267 81 G C -1.439 173.423 174.900 -0.063 0.000 1.256 81 G CA -0.573 44.560 45.100 0.056 0.000 0.859 81 G HN 0.598 nan 8.290 nan 0.000 0.590 82 E N -1.461 118.697 120.200 -0.071 0.000 2.393 82 E HA 0.361 4.712 4.350 0.000 0.000 0.265 82 E C 0.311 176.822 176.600 -0.149 0.000 0.941 82 E CA -0.910 55.382 56.400 -0.179 0.000 0.801 82 E CB 0.955 30.603 29.700 -0.086 0.000 1.313 82 E HN 0.354 nan 8.360 nan 0.000 0.435 83 Y N 0.805 121.102 120.300 -0.006 0.000 2.333 83 Y HA -0.197 4.354 4.550 0.000 0.000 0.290 83 Y C 2.351 178.251 175.900 -0.001 0.000 1.144 83 Y CA 1.567 59.656 58.100 -0.018 0.000 1.228 83 Y CB -0.732 37.723 38.460 -0.008 0.000 0.985 83 Y HN 0.413 nan 8.280 nan 0.000 0.542 84 S N -0.881 114.912 115.700 0.155 0.000 2.442 84 S HA -0.161 4.309 4.470 0.000 0.000 0.236 84 S C 1.394 176.055 174.600 0.100 0.000 1.007 84 S CA 1.270 59.541 58.200 0.117 0.000 0.965 84 S CB -0.328 62.925 63.200 0.089 0.000 0.773 84 S HN 0.392 nan 8.310 nan 0.000 0.504 85 D N 0.915 121.367 120.400 0.086 0.000 2.378 85 D HA 0.041 4.681 4.640 0.000 0.000 0.222 85 D C 1.238 177.577 176.300 0.064 0.000 0.980 85 D CA 0.457 54.511 54.000 0.090 0.000 0.907 85 D CB -0.414 40.443 40.800 0.094 0.000 0.899 85 D HN 0.479 nan 8.370 nan 0.000 0.527 86 C N 0.642 119.971 119.300 0.048 0.000 2.472 86 C HA 0.004 4.464 4.460 0.000 0.000 0.278 86 C C 2.438 177.534 174.990 0.176 0.000 1.447 86 C CA -0.498 58.524 59.018 0.008 0.000 1.773 86 C CB -0.674 26.989 27.740 -0.129 0.000 1.793 86 C HN 0.354 nan 8.230 nan 0.000 0.544 87 K N 1.742 122.241 120.400 0.164 0.000 2.052 87 K HA -0.237 4.083 4.320 0.000 0.000 0.215 87 K C 0.918 177.627 176.600 0.181 0.000 1.053 87 K CA 2.392 58.783 56.287 0.174 0.000 0.934 87 K CB -0.108 32.464 32.500 0.119 0.000 0.717 87 K HN 0.630 nan 8.250 nan 0.000 0.450 88 D N -1.370 119.127 120.400 0.161 0.000 2.593 88 D HA 0.179 4.819 4.640 0.000 0.000 0.241 88 D C -0.465 175.933 176.300 0.163 0.000 1.257 88 D CA -0.335 53.747 54.000 0.137 0.000 0.828 88 D CB 0.242 41.103 40.800 0.101 0.000 1.049 88 D HN 0.223 nan 8.370 nan 0.000 0.490 89 A N 0.296 123.262 122.820 0.243 0.000 2.351 89 A HA 0.296 4.616 4.320 0.000 0.000 0.257 89 A C 0.786 178.551 177.584 0.303 0.000 1.087 89 A CA -0.333 51.840 52.037 0.228 0.000 0.798 89 A CB 0.678 19.760 19.000 0.137 0.000 1.033 89 A HN 0.042 nan 8.150 nan 0.000 0.488 90 D N -0.361 120.156 120.400 0.196 0.000 2.277 90 D HA 0.116 4.757 4.640 0.000 0.000 0.209 90 D C -0.200 176.234 176.300 0.223 0.000 0.970 90 D CA 0.962 55.051 54.000 0.149 0.000 0.874 90 D CB 0.252 41.101 40.800 0.082 0.000 0.982 90 D HN 0.303 nan 8.370 nan 0.000 0.504 91 L N 0.823 122.174 121.223 0.213 0.000 2.438 91 L HA 0.359 4.699 4.340 0.000 0.000 0.270 91 L C -1.513 175.354 176.870 -0.005 0.000 0.972 91 L CA -0.703 54.238 54.840 0.168 0.000 0.831 91 L CB 2.464 44.597 42.059 0.123 0.000 1.273 91 L HN -0.360 nan 8.230 nan 0.000 0.405 92 V N 5.703 125.533 119.914 -0.140 0.000 2.357 92 V HA 0.500 4.621 4.120 0.000 0.000 0.284 92 V C -0.518 175.545 176.094 -0.052 0.000 1.018 92 V CA -0.611 61.507 62.300 -0.303 0.000 0.841 92 V CB 1.849 33.203 31.823 -0.782 0.000 0.991 92 V HN 0.519 nan 8.190 nan 0.000 0.437 93 V N 6.927 126.816 119.914 -0.042 0.000 2.350 93 V HA 0.447 4.567 4.120 0.000 0.000 0.276 93 V C 0.058 176.145 176.094 -0.013 0.000 1.028 93 V CA -0.367 61.915 62.300 -0.030 0.000 0.860 93 V CB 1.412 33.167 31.823 -0.114 0.000 0.990 93 V HN 0.659 nan 8.190 nan 0.000 0.453 94 I N 5.190 125.767 120.570 0.012 0.000 2.291 94 I HA 0.235 4.405 4.170 0.000 0.000 0.290 94 I C 1.254 177.363 176.117 -0.014 0.000 1.050 94 I CA 0.050 61.355 61.300 0.010 0.000 1.245 94 I CB 1.377 39.378 38.000 0.002 0.000 1.405 94 I HN 0.792 nan 8.210 nan 0.000 0.478 95 T N 1.546 116.102 114.554 0.002 0.000 3.010 95 T HA 0.314 4.664 4.350 0.000 0.000 0.257 95 T C 0.841 175.553 174.700 0.021 0.000 1.020 95 T CA -0.201 61.902 62.100 0.006 0.000 0.938 95 T CB 0.315 69.196 68.868 0.021 0.000 1.049 95 T HN 0.492 nan 8.240 nan 0.000 0.522 96 A N 0.615 123.452 122.820 0.028 0.000 2.540 96 A HA 0.623 4.944 4.320 0.000 0.000 0.239 96 A C 0.940 178.539 177.584 0.026 0.000 1.061 96 A CA 0.500 52.556 52.037 0.032 0.000 0.758 96 A CB -0.642 18.387 19.000 0.048 0.000 0.991 96 A HN 1.178 nan 8.150 nan 0.000 0.502 97 G N -0.472 108.343 108.800 0.026 0.000 2.325 97 G HA2 0.734 4.694 3.960 0.000 0.000 0.295 97 G HA3 0.734 4.694 3.960 0.000 0.000 0.295 97 G C -0.749 174.164 174.900 0.021 0.000 1.274 97 G CA 0.179 45.294 45.100 0.024 0.000 0.857 97 G HN 2.036 nan 8.290 nan 0.000 0.499 110 V N 1.972 121.898 119.914 0.020 0.000 2.287 110 V HA -0.275 3.845 4.120 0.000 0.000 0.248 110 V C 2.106 178.218 176.094 0.031 0.000 1.053 110 V CA 2.539 64.852 62.300 0.022 0.000 1.027 110 V CB -0.791 31.042 31.823 0.017 0.000 0.646 110 V HN 0.476 nan 8.190 nan 0.000 0.447 111 N N 0.725 119.441 118.700 0.027 0.000 2.216 111 N HA -0.150 4.590 4.740 0.000 0.000 0.183 111 N C 1.855 177.383 175.510 0.029 0.000 1.017 111 N CA 1.557 54.625 53.050 0.031 0.000 0.861 111 N CB -0.193 38.308 38.487 0.022 0.000 0.986 111 N HN 0.688 nan 8.380 nan 0.000 0.428 112 K N 0.644 121.059 120.400 0.024 0.000 2.103 112 K HA 0.055 4.375 4.320 0.000 0.000 0.204 112 K C 1.312 177.928 176.600 0.028 0.000 1.052 112 K CA 0.893 57.193 56.287 0.022 0.000 0.945 112 K CB -0.087 32.423 32.500 0.017 0.000 0.722 112 K HN -0.075 nan 8.250 nan 0.000 0.443 113 N N 1.375 120.094 118.700 0.032 0.000 2.188 113 N HA -0.041 4.699 4.740 0.000 0.000 0.184 113 N C 1.862 177.406 175.510 0.056 0.000 1.018 113 N CA 0.903 53.974 53.050 0.036 0.000 0.858 113 N CB -0.195 38.309 38.487 0.029 0.000 0.989 113 N HN 0.188 nan 8.380 nan 0.000 0.426 114 L N 0.808 122.074 121.223 0.073 0.000 2.131 114 L HA -0.108 4.233 4.340 0.000 0.000 0.210 114 L C 1.972 178.917 176.870 0.125 0.000 1.092 114 L CA 0.782 55.706 54.840 0.139 0.000 0.759 114 L CB -0.323 41.831 42.059 0.158 0.000 0.903 114 L HN 0.194 nan 8.230 nan 0.000 0.435 115 N N 0.389 119.122 118.700 0.056 0.000 2.106 115 N HA -0.140 4.600 4.740 0.000 0.000 0.188 115 N C 1.954 177.467 175.510 0.006 0.000 1.029 115 N CA 1.443 54.500 53.050 0.012 0.000 0.848 115 N CB -0.080 38.410 38.487 0.005 0.000 1.007 115 N HN 0.307 nan 8.380 nan 0.000 0.423 116 I N 0.993 121.577 120.570 0.023 0.000 2.163 116 I HA -0.270 3.900 4.170 0.000 0.000 0.243 116 I C 2.383 178.515 176.117 0.025 0.000 1.085 116 I CA 0.727 62.041 61.300 0.024 0.000 1.347 116 I CB -0.228 37.790 38.000 0.030 0.000 1.044 116 I HN 0.075 nan 8.210 nan 0.000 0.408 117 L N 0.998 122.254 121.223 0.056 0.000 2.042 117 L HA -0.241 4.099 4.340 0.000 0.000 0.210 117 L C 2.786 179.704 176.870 0.080 0.000 1.076 117 L CA 2.356 57.245 54.840 0.082 0.000 0.749 117 L CB -0.639 41.512 42.059 0.154 0.000 0.893 117 L HN 0.378 nan 8.230 nan 0.000 0.432 118 S N -1.852 113.862 115.700 0.023 0.000 2.447 118 S HA -0.151 4.319 4.470 0.000 0.000 0.233 118 S C 2.032 176.506 174.600 -0.210 0.000 1.006 118 S CA 0.975 59.005 58.200 -0.282 0.000 0.957 118 S CB -0.981 61.882 63.200 -0.563 0.000 0.773 118 S HN 0.659 nan 8.310 nan 0.000 0.507 119 S N 1.295 116.922 115.700 -0.122 0.000 2.461 119 S HA 0.159 4.629 4.470 0.000 0.000 0.228 119 S C 1.687 176.176 174.600 -0.185 0.000 1.005 119 S CA 0.424 58.558 58.200 -0.110 0.000 0.942 119 S CB -0.652 62.529 63.200 -0.032 0.000 0.776 119 S HN 0.580 nan 8.310 nan 0.000 0.514 120 I N 0.937 121.393 120.570 -0.188 0.000 2.385 120 I HA -0.019 4.151 4.170 0.000 0.000 0.244 120 I C 2.420 178.289 176.117 -0.413 0.000 1.089 120 I CA 0.595 61.679 61.300 -0.360 0.000 1.410 120 I CB -0.363 37.569 38.000 -0.115 0.000 1.117 120 I HN 0.151 nan 8.210 nan 0.000 0.429 121 V N 1.383 121.167 119.914 -0.216 0.000 2.332 121 V HA -0.321 3.799 4.120 0.000 0.000 0.248 121 V C 2.526 178.533 176.094 -0.145 0.000 1.055 121 V CA 2.001 64.196 62.300 -0.175 0.000 1.038 121 V CB -0.743 31.006 31.823 -0.123 0.000 0.651 121 V HN 0.409 nan 8.190 nan 0.000 0.450 122 K N 0.511 120.811 120.400 -0.168 0.000 2.026 122 K HA -0.139 4.181 4.320 0.000 0.000 0.208 122 K C -0.025 176.506 176.600 -0.114 0.000 1.048 122 K CA 1.795 58.009 56.287 -0.123 0.000 0.929 122 K CB -1.117 31.301 32.500 -0.137 0.000 0.713 122 K HN 0.438 nan 8.250 nan 0.000 0.439 123 P HA -0.115 nan 4.420 nan 0.000 0.217 123 P C 1.621 178.859 177.300 -0.103 0.000 1.150 123 P CA 1.019 64.029 63.100 -0.151 0.000 0.832 123 P CB -0.026 31.547 31.700 -0.213 0.000 0.787 124 V N 0.478 120.270 119.914 -0.205 0.000 2.287 124 V HA -0.204 3.917 4.120 0.000 0.000 0.248 124 V C 2.853 179.023 176.094 0.127 0.000 1.053 124 V CA 1.878 64.156 62.300 -0.036 0.000 1.027 124 V CB -1.175 30.630 31.823 -0.031 0.000 0.646 124 V HN -0.054 nan 8.190 nan 0.000 0.447 125 V N 0.090 120.098 119.914 0.156 0.000 2.358 125 V HA -0.216 3.904 4.120 0.000 0.000 0.246 125 V C 2.161 178.365 176.094 0.182 0.000 1.047 125 V CA 2.006 64.451 62.300 0.242 0.000 1.035 125 V CB -0.722 31.210 31.823 0.181 0.000 0.658 125 V HN 0.559 nan 8.190 nan 0.000 0.452 126 D N 0.538 121.000 120.400 0.103 0.000 2.309 126 D HA -0.110 4.530 4.640 0.000 0.000 0.212 126 D C 2.327 178.687 176.300 0.100 0.000 0.968 126 D CA 1.513 55.564 54.000 0.084 0.000 0.882 126 D CB -0.211 40.617 40.800 0.047 0.000 0.918 126 D HN 0.622 nan 8.370 nan 0.000 0.503 127 S N -0.698 115.076 115.700 0.124 0.000 2.507 127 S HA 0.064 4.535 4.470 0.000 0.000 0.235 127 S C 1.828 176.513 174.600 0.141 0.000 0.988 127 S CA 1.021 59.299 58.200 0.131 0.000 0.944 127 S CB -0.016 63.273 63.200 0.148 0.000 0.762 127 S HN 0.331 nan 8.310 nan 0.000 0.526 128 G N 0.293 109.191 108.800 0.163 0.000 2.176 128 G HA2 -0.252 3.708 3.960 0.000 0.000 0.232 128 G HA3 -0.252 3.708 3.960 0.000 0.000 0.232 128 G C -0.100 174.908 174.900 0.180 0.000 0.986 128 G CA -0.150 45.034 45.100 0.140 0.000 0.643 128 G HN 0.662 nan 8.290 nan 0.000 0.522 129 F N 2.817 122.822 119.950 0.091 0.000 2.623 129 F HA 0.403 4.930 4.527 0.000 0.000 0.383 129 F C 0.700 176.605 175.800 0.175 0.000 1.077 129 F CA 0.376 58.429 58.000 0.088 0.000 1.268 129 F CB 0.827 39.852 39.000 0.042 0.000 1.053 129 F HN 0.210 nan 8.300 nan 0.000 0.571 130 D N 3.358 123.355 120.400 -0.672 0.000 2.865 130 D HA 0.247 4.887 4.640 0.000 0.000 0.347 130 D C 0.433 176.193 176.300 -0.901 0.000 1.498 130 D CA -0.120 53.414 54.000 -0.776 0.000 0.787 130 D CB -0.330 40.193 40.800 -0.462 0.000 1.190 130 D HN 0.605 nan 8.370 nan 0.000 0.445 131 G N 0.165 108.085 108.800 -1.466 0.000 2.829 131 G HA2 0.584 4.545 3.960 0.000 0.000 0.173 131 G HA3 0.584 4.545 3.960 0.000 0.000 0.173 131 G C -0.192 174.528 174.900 -0.299 0.000 1.476 131 G CA -0.719 43.989 45.100 -0.653 0.000 1.072 131 G HN 0.201 nan 8.290 nan 0.000 0.577 132 I N -0.075 120.542 120.570 0.079 0.000 2.493 132 I HA 0.340 4.510 4.170 0.000 0.000 0.298 132 I C -1.081 175.205 176.117 0.282 0.000 0.998 132 I CA -0.458 60.974 61.300 0.219 0.000 1.137 132 I CB 2.065 40.161 38.000 0.160 0.000 1.310 132 I HN 0.087 nan 8.210 nan 0.000 0.445 133 F N 6.030 126.196 119.950 0.359 0.000 2.411 133 F HA 0.385 4.912 4.527 0.001 0.000 0.350 133 F C -0.127 175.729 175.800 0.093 0.000 1.114 133 F CA -0.480 57.630 58.000 0.182 0.000 1.135 133 F CB 1.195 40.241 39.000 0.076 0.000 1.120 133 F HN 0.180 nan 8.300 nan 0.000 0.495 134 L N 5.485 126.851 121.223 0.238 0.000 2.298 134 L HA 0.649 4.989 4.340 0.000 0.000 0.284 134 L C -1.173 175.724 176.870 0.044 0.000 1.013 134 L CA -0.597 54.307 54.840 0.108 0.000 0.824 134 L CB 1.215 43.303 42.059 0.048 0.000 1.221 134 L HN 0.311 nan 8.230 nan 0.000 0.418 135 V N 5.641 125.555 119.914 -0.001 0.000 2.384 135 V HA 0.702 4.822 4.120 0.000 0.000 0.287 135 V C 0.701 176.755 176.094 -0.067 0.000 1.020 135 V CA 0.248 62.517 62.300 -0.051 0.000 0.850 135 V CB 0.962 32.718 31.823 -0.111 0.000 0.987 135 V HN 0.933 nan 8.190 nan 0.000 0.436 136 A N 3.690 126.471 122.820 -0.064 0.000 2.390 136 A HA 0.691 5.012 4.320 0.000 0.000 0.225 136 A C 1.211 178.777 177.584 -0.030 0.000 1.232 136 A CA 0.518 52.519 52.037 -0.059 0.000 0.964 136 A CB 0.189 19.148 19.000 -0.069 0.000 1.064 136 A HN 1.046 nan 8.150 nan 0.000 0.525 137 A N 0.911 123.716 122.820 -0.025 0.000 2.546 137 A HA 0.322 4.642 4.320 0.000 0.000 0.243 137 A C 0.057 177.644 177.584 0.006 0.000 1.063 137 A CA 0.108 52.142 52.037 -0.005 0.000 0.757 137 A CB -0.508 18.486 19.000 -0.009 0.000 0.991 137 A HN 0.626 nan 8.150 nan 0.000 0.503 138 N N 2.439 121.157 118.700 0.030 0.000 2.530 138 N HA 0.417 5.157 4.740 0.000 0.000 0.277 138 N C -2.547 172.983 175.510 0.033 0.000 1.168 138 N CA -1.062 52.015 53.050 0.045 0.000 0.979 138 N CB 0.898 39.428 38.487 0.070 0.000 1.141 138 N HN 0.510 nan 8.380 nan 0.000 0.459 139 P HA -0.014 nan 4.420 nan 0.000 0.276 139 P C 0.619 177.937 177.300 0.030 0.000 1.253 139 P CA -0.028 63.102 63.100 0.050 0.000 0.766 139 P CB 1.428 33.151 31.700 0.040 0.000 0.845 140 V N 3.623 123.560 119.914 0.038 0.000 2.343 140 V HA -0.211 3.909 4.120 0.000 0.000 0.247 140 V C 1.615 177.686 176.094 -0.038 0.000 1.051 140 V CA 2.183 64.467 62.300 -0.025 0.000 1.036 140 V CB -0.746 31.026 31.823 -0.084 0.000 0.654 140 V HN 0.418 nan 8.190 nan 0.000 0.451 141 D N -0.094 120.303 120.400 -0.005 0.000 2.117 141 D HA -0.124 4.516 4.640 0.000 0.000 0.197 141 D C 2.038 178.356 176.300 0.030 0.000 0.987 141 D CA 1.801 55.815 54.000 0.024 0.000 0.829 141 D CB -0.162 40.663 40.800 0.041 0.000 0.961 141 D HN 0.499 nan 8.370 nan 0.000 0.460 142 I N 0.536 121.111 120.570 0.010 0.000 2.202 142 I HA -0.201 3.969 4.170 0.000 0.000 0.242 142 I C 2.326 178.431 176.117 -0.019 0.000 1.091 142 I CA 0.695 61.996 61.300 0.000 0.000 1.368 142 I CB -0.043 37.951 38.000 -0.010 0.000 1.058 142 I HN -0.046 nan 8.210 nan 0.000 0.410 143 L N -0.184 121.010 121.223 -0.049 0.000 2.291 143 L HA -0.131 4.209 4.340 0.000 0.000 0.214 143 L C 2.465 179.223 176.870 -0.187 0.000 1.120 143 L CA 1.036 55.815 54.840 -0.103 0.000 0.799 143 L CB -0.852 41.163 42.059 -0.074 0.000 0.925 143 L HN 0.281 nan 8.230 nan 0.000 0.446 144 T N -1.194 113.241 114.554 -0.198 0.000 2.737 144 T HA -0.230 4.120 4.350 0.000 0.000 0.265 144 T C 1.721 176.101 174.700 -0.534 0.000 1.038 144 T CA 1.216 63.083 62.100 -0.389 0.000 1.144 144 T CB -0.348 68.254 68.868 -0.444 0.000 0.866 144 T HN 0.271 nan 8.240 nan 0.000 0.434 145 Y N 2.147 122.200 120.300 -0.412 0.000 2.181 145 Y HA -0.052 4.499 4.550 0.000 0.000 0.288 145 Y C 2.525 178.365 175.900 -0.099 0.000 1.146 145 Y CA 0.941 58.990 58.100 -0.085 0.000 1.164 145 Y CB -0.664 37.888 38.460 0.154 0.000 0.982 145 Y HN 0.182 nan 8.280 nan 0.000 0.515 146 A N -1.093 121.686 122.820 -0.068 0.000 1.969 146 A HA -0.141 4.179 4.320 0.000 0.000 0.218 146 A C 2.202 179.230 177.584 -0.928 0.000 1.169 146 A CA 2.012 53.708 52.037 -0.568 0.000 0.635 146 A CB -1.203 17.414 19.000 -0.638 0.000 0.810 146 A HN 0.490 nan 8.150 nan 0.000 0.445 147 T N -1.481 112.718 114.554 -0.593 0.000 2.788 147 T HA -0.193 4.157 4.350 0.000 0.000 0.268 147 T C 1.461 175.884 174.700 -0.462 0.000 1.044 147 T CA 1.496 63.250 62.100 -0.576 0.000 1.139 147 T CB -0.318 68.203 68.868 -0.578 0.000 0.867 147 T HN 0.785 nan 8.240 nan 0.000 0.454 148 W N 2.327 123.332 121.300 -0.493 0.000 2.355 148 W HA -0.026 4.634 4.660 0.000 0.000 0.309 148 W C 2.269 178.635 176.519 -0.255 0.000 1.206 148 W CA 0.946 58.111 57.345 -0.300 0.000 1.284 148 W CB -0.301 29.032 29.460 -0.212 0.000 1.145 148 W HN 0.039 nan 8.180 nan 0.000 0.502 149 K N -0.611 119.465 120.400 -0.541 0.000 2.026 149 K HA -0.186 4.135 4.320 0.000 0.000 0.208 149 K C 2.002 178.443 176.600 -0.266 0.000 1.048 149 K CA 1.864 57.805 56.287 -0.577 0.000 0.929 149 K CB -0.698 31.625 32.500 -0.296 0.000 0.713 149 K HN 0.107 nan 8.250 nan 0.000 0.439 150 F N 0.771 120.573 119.950 -0.247 0.000 2.259 150 F HA -0.083 4.444 4.527 0.000 0.000 0.298 150 F C 2.669 178.330 175.800 -0.232 0.000 1.088 150 F CA 1.068 58.940 58.000 -0.213 0.000 1.358 150 F CB -1.098 37.782 39.000 -0.200 0.000 1.040 150 F HN 0.115 nan 8.300 nan 0.000 0.505 151 S N -0.636 114.979 115.700 -0.142 0.000 2.414 151 S HA 0.219 4.689 4.470 0.000 0.000 0.227 151 S C 2.026 176.629 174.600 0.005 0.000 1.022 151 S CA 0.689 58.784 58.200 -0.175 0.000 0.958 151 S CB -0.565 62.341 63.200 -0.489 0.000 0.797 151 S HN 0.550 nan 8.310 nan 0.000 0.493 152 G N 0.525 109.273 108.800 -0.087 0.000 2.162 152 G HA2 -0.243 3.718 3.960 0.000 0.000 0.260 152 G HA3 -0.243 3.718 3.960 0.000 0.000 0.260 152 G C -0.074 174.943 174.900 0.194 0.000 0.976 152 G CA 0.218 45.292 45.100 -0.043 0.000 0.655 152 G HN 0.432 nan 8.290 nan 0.000 0.533 153 F N 1.206 121.158 119.950 0.003 0.000 2.444 153 F HA 0.453 4.980 4.527 0.000 0.000 0.331 153 F C -1.218 174.705 175.800 0.206 0.000 1.167 153 F CA -2.414 55.665 58.000 0.131 0.000 1.262 153 F CB 0.006 39.170 39.000 0.273 0.000 1.196 153 F HN -0.122 nan 8.300 nan 0.000 0.583 154 P HA 0.040 nan 4.420 nan 0.000 0.266 154 P C 0.266 177.783 177.300 0.362 0.000 1.195 154 P CA 0.098 63.358 63.100 0.266 0.000 0.768 154 P CB 0.485 32.238 31.700 0.089 0.000 0.838 155 K N 2.165 122.688 120.400 0.204 0.000 2.127 155 K HA -0.218 4.102 4.320 0.000 0.000 0.208 155 K C 1.629 178.273 176.600 0.074 0.000 1.047 155 K CA 1.558 57.787 56.287 -0.096 0.000 0.927 155 K CB -0.157 32.057 32.500 -0.476 0.000 0.716 155 K HN 0.608 nan 8.250 nan 0.000 0.450 156 E N 0.953 121.193 120.200 0.068 0.000 2.347 156 E HA -0.158 4.192 4.350 0.000 0.000 0.196 156 E C 1.358 178.042 176.600 0.141 0.000 1.008 156 E CA 0.845 57.293 56.400 0.080 0.000 0.852 156 E CB -0.062 29.659 29.700 0.036 0.000 0.783 156 E HN 0.280 nan 8.360 nan 0.000 0.505 157 R N 0.894 121.516 120.500 0.203 0.000 2.334 157 R HA 0.223 4.563 4.340 0.000 0.000 0.220 157 R C -0.256 176.304 176.300 0.434 0.000 0.917 157 R CA 0.033 56.297 56.100 0.273 0.000 1.073 157 R CB 0.791 31.226 30.300 0.225 0.000 1.056 157 R HN -0.050 nan 8.270 nan 0.000 0.506 158 V N 2.158 122.306 119.914 0.390 0.000 2.409 158 V HA 0.391 4.511 4.120 0.000 0.000 0.290 158 V C -0.359 175.890 176.094 0.258 0.000 1.017 158 V CA -0.576 61.932 62.300 0.347 0.000 0.841 158 V CB 1.905 33.905 31.823 0.295 0.000 1.003 158 V HN 0.069 nan 8.190 nan 0.000 0.426 159 I N 3.616 124.304 120.570 0.196 0.000 2.433 159 I HA 0.722 4.892 4.170 0.000 0.000 0.292 159 I C 0.773 176.936 176.117 0.077 0.000 1.001 159 I CA -0.347 61.056 61.300 0.170 0.000 1.119 159 I CB 2.161 40.248 38.000 0.146 0.000 1.289 159 I HN 0.672 nan 8.210 nan 0.000 0.438 160 G N 1.891 110.731 108.800 0.067 0.000 2.461 160 G HA2 0.356 4.316 3.960 0.000 0.000 0.329 160 G HA3 0.356 4.316 3.960 0.000 0.000 0.329 160 G C 0.738 175.634 174.900 -0.006 0.000 1.170 160 G CA -0.330 44.765 45.100 -0.009 0.000 0.935 160 G HN 0.679 nan 8.290 nan 0.000 0.492 161 S N -0.038 115.629 115.700 -0.055 0.000 2.474 161 S HA 0.169 4.639 4.470 0.000 0.000 0.235 161 S C 1.988 176.520 174.600 -0.113 0.000 0.997 161 S CA 0.850 59.006 58.200 -0.073 0.000 0.949 161 S CB -0.734 62.406 63.200 -0.100 0.000 0.766 161 S HN 2.083 nan 8.310 nan 0.000 0.517 162 G N 2.169 110.889 108.800 -0.133 0.000 2.684 162 G HA2 -0.432 3.528 3.960 0.000 0.000 0.332 162 G HA3 -0.432 3.528 3.960 0.000 0.000 0.332 162 G C 0.746 175.491 174.900 -0.258 0.000 1.306 162 G CA 1.689 46.703 45.100 -0.144 0.000 1.002 162 G HN 1.304 nan 8.290 nan 0.000 0.545 163 T N -1.690 112.799 114.554 -0.108 0.000 3.273 163 T HA 0.477 4.827 4.350 0.000 0.000 0.254 163 T C 2.117 176.811 174.700 -0.009 0.000 1.002 163 T CA 1.152 63.230 62.100 -0.036 0.000 0.913 163 T CB -0.004 68.869 68.868 0.009 0.000 1.056 163 T HN 1.440 nan 8.240 nan 0.000 0.576 164 S N 1.553 117.232 115.700 -0.034 0.000 2.368 164 S HA -0.120 4.350 4.470 0.000 0.000 0.225 164 S C 1.817 176.418 174.600 0.002 0.000 1.030 164 S CA 0.858 59.053 58.200 -0.008 0.000 0.999 164 S CB -0.719 62.480 63.200 -0.002 0.000 0.844 164 S HN 0.412 nan 8.310 nan 0.000 0.459 165 L N 2.315 123.552 121.223 0.025 0.000 2.027 165 L HA -0.000 4.340 4.340 0.000 0.000 0.206 165 L C 1.650 178.560 176.870 0.067 0.000 1.074 165 L CA 2.100 56.979 54.840 0.065 0.000 0.745 165 L CB -1.049 41.081 42.059 0.117 0.000 0.898 165 L HN 0.094 nan 8.230 nan 0.000 0.433 166 D N -0.988 119.477 120.400 0.108 0.000 2.183 166 D HA -0.088 4.552 4.640 0.000 0.000 0.203 166 D C 2.281 178.573 176.300 -0.013 0.000 0.969 166 D CA 1.206 55.236 54.000 0.049 0.000 0.842 166 D CB 0.100 40.939 40.800 0.066 0.000 0.957 166 D HN 0.339 nan 8.370 nan 0.000 0.484 167 S N 0.103 115.784 115.700 -0.032 0.000 2.368 167 S HA -0.117 4.353 4.470 0.000 0.000 0.225 167 S C 2.158 176.697 174.600 -0.101 0.000 1.030 167 S CA 0.957 59.094 58.200 -0.104 0.000 0.999 167 S CB -0.131 62.972 63.200 -0.162 0.000 0.844 167 S HN 0.190 nan 8.310 nan 0.000 0.459 168 S N 1.739 117.402 115.700 -0.061 0.000 2.368 168 S HA -0.082 4.388 4.470 0.000 0.000 0.225 168 S C 1.940 176.526 174.600 -0.024 0.000 1.030 168 S CA 0.911 59.086 58.200 -0.041 0.000 0.999 168 S CB -0.239 62.954 63.200 -0.011 0.000 0.844 168 S HN 0.471 nan 8.310 nan 0.000 0.459 169 R N 0.544 121.036 120.500 -0.013 0.000 2.081 169 R HA -0.005 4.336 4.340 0.000 0.000 0.235 169 R C 2.307 178.601 176.300 -0.010 0.000 1.131 169 R CA 0.927 57.023 56.100 -0.006 0.000 0.960 169 R CB -0.807 29.492 30.300 -0.001 0.000 0.856 169 R HN 0.301 nan 8.270 nan 0.000 0.436 170 L N 1.449 122.657 121.223 -0.026 0.000 2.046 170 L HA -0.147 4.193 4.340 0.000 0.000 0.208 170 L C 2.302 179.174 176.870 0.003 0.000 1.077 170 L CA 1.713 56.541 54.840 -0.020 0.000 0.747 170 L CB -0.365 41.654 42.059 -0.068 0.000 0.896 170 L HN -0.078 nan 8.230 nan 0.000 0.432 171 R N -1.275 119.210 120.500 -0.024 0.000 2.083 171 R HA -0.142 4.198 4.340 0.000 0.000 0.237 171 R C 2.187 178.496 176.300 0.016 0.000 1.137 171 R CA 1.747 57.842 56.100 -0.008 0.000 0.951 171 R CB -0.718 29.555 30.300 -0.047 0.000 0.851 171 R HN 0.302 nan 8.270 nan 0.000 0.434 172 V N 0.487 120.405 119.914 0.006 0.000 2.343 172 V HA -0.265 3.855 4.120 0.000 0.000 0.247 172 V C 2.260 178.362 176.094 0.014 0.000 1.051 172 V CA 2.031 64.337 62.300 0.009 0.000 1.036 172 V CB -0.712 31.112 31.823 0.003 0.000 0.654 172 V HN 0.482 nan 8.190 nan 0.000 0.451 173 A N -0.452 122.379 122.820 0.017 0.000 1.872 173 A HA -0.083 4.238 4.320 0.000 0.000 0.214 173 A C 2.189 179.786 177.584 0.020 0.000 1.187 173 A CA 1.498 53.543 52.037 0.013 0.000 0.614 173 A CB -0.480 18.534 19.000 0.023 0.000 0.826 173 A HN 0.483 nan 8.150 nan 0.000 0.442 174 L N -0.549 120.725 121.223 0.086 0.000 2.093 174 L HA -0.104 4.236 4.340 0.000 0.000 0.208 174 L C 2.801 179.780 176.870 0.183 0.000 1.085 174 L CA 0.958 55.907 54.840 0.181 0.000 0.755 174 L CB -0.716 41.514 42.059 0.286 0.000 0.904 174 L HN 0.494 nan 8.230 nan 0.000 0.435 175 G N -0.153 108.716 108.800 0.115 0.000 2.440 175 G HA2 -0.299 3.661 3.960 0.000 0.000 0.218 175 G HA3 -0.299 3.661 3.960 0.000 0.000 0.218 175 G C 1.702 176.633 174.900 0.051 0.000 1.154 175 G CA 0.810 45.968 45.100 0.095 0.000 0.767 175 G HN 0.270 nan 8.290 nan 0.000 0.552 176 K N -0.324 120.078 120.400 0.004 0.000 2.057 176 K HA -0.090 4.230 4.320 0.000 0.000 0.206 176 K C 2.558 179.098 176.600 -0.099 0.000 1.050 176 K CA 1.441 57.709 56.287 -0.033 0.000 0.935 176 K CB -0.107 32.373 32.500 -0.032 0.000 0.715 176 K HN 0.296 nan 8.250 nan 0.000 0.439 177 Q N -0.124 119.553 119.800 -0.205 0.000 2.084 177 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 177 Q C 0.864 176.520 176.000 -0.574 0.000 0.978 177 Q CA 1.772 57.291 55.803 -0.474 0.000 0.844 177 Q CB -0.015 28.279 28.738 -0.741 0.000 0.898 177 Q HN 0.293 nan 8.270 nan 0.000 0.426 178 F N 0.577 120.535 119.950 0.013 0.000 2.641 178 F HA 0.334 4.862 4.527 0.000 0.000 0.302 178 F C -0.018 175.787 175.800 0.008 0.000 1.098 178 F CA -0.325 57.681 58.000 0.010 0.000 1.318 178 F CB -0.042 38.966 39.000 0.013 0.000 1.035 178 F HN 0.059 nan 8.300 nan 0.000 0.551 179 N N 0.965 119.732 118.700 0.112 0.000 2.725 179 N HA -0.148 4.592 4.740 0.000 0.000 0.251 179 N C -0.962 174.596 175.510 0.080 0.000 1.031 179 N CA 0.798 53.892 53.050 0.074 0.000 0.720 179 N CB -1.645 36.878 38.487 0.060 0.000 0.930 179 N HN 0.164 nan 8.380 nan 0.000 0.543 180 V N -1.888 118.080 119.914 0.091 0.000 2.735 180 V HA 0.384 4.504 4.120 0.000 0.000 0.310 180 V C 0.446 176.573 176.094 0.054 0.000 1.061 180 V CA -1.246 61.098 62.300 0.074 0.000 0.913 180 V CB 2.365 34.241 31.823 0.088 0.000 1.005 180 V HN 0.077 nan 8.190 nan 0.000 0.428 181 D N 4.166 124.588 120.400 0.036 0.000 2.531 181 D HA 0.094 4.735 4.640 0.000 0.000 0.239 181 D C -1.510 174.806 176.300 0.026 0.000 1.144 181 D CA -1.157 52.857 54.000 0.024 0.000 0.869 181 D CB 1.675 42.486 40.800 0.017 0.000 1.160 181 D HN 0.297 nan 8.370 nan 0.000 0.484 182 P HA -0.141 nan 4.420 nan 0.000 0.217 182 P C 0.918 178.220 177.300 0.003 0.000 1.148 182 P CA 1.334 64.443 63.100 0.014 0.000 0.828 182 P CB 0.177 31.880 31.700 0.005 0.000 0.783 183 R N -1.127 119.374 120.500 0.001 0.000 2.235 183 R HA 0.076 4.416 4.340 0.000 0.000 0.213 183 R C 1.717 178.017 176.300 0.001 0.000 1.059 183 R CA 0.900 56.998 56.100 -0.004 0.000 0.997 183 R CB -0.636 29.664 30.300 -0.000 0.000 0.884 183 R HN 0.104 nan 8.270 nan 0.000 0.462 184 S N -0.127 115.579 115.700 0.010 0.000 2.634 184 S HA 0.135 4.606 4.470 0.000 0.000 0.221 184 S C -0.013 174.597 174.600 0.018 0.000 0.952 184 S CA -0.143 58.065 58.200 0.014 0.000 0.930 184 S CB 0.574 63.785 63.200 0.018 0.000 0.780 184 S HN -0.082 nan 8.310 nan 0.000 0.498 185 V N 2.738 122.661 119.914 0.015 0.000 2.333 185 V HA 0.273 4.393 4.120 0.000 0.000 0.274 185 V C -0.403 175.689 176.094 -0.004 0.000 1.028 185 V CA -0.856 61.458 62.300 0.024 0.000 0.851 185 V CB 1.332 33.182 31.823 0.045 0.000 1.000 185 V HN 0.123 nan 8.190 nan 0.000 0.456 186 D N 4.779 125.188 120.400 0.016 0.000 2.468 186 D HA 0.600 5.240 4.640 0.000 0.000 0.218 186 D C -0.119 176.204 176.300 0.039 0.000 1.155 186 D CA 0.210 54.222 54.000 0.020 0.000 0.924 186 D CB 0.768 41.609 40.800 0.070 0.000 1.029 186 D HN 0.754 nan 8.370 nan 0.000 0.515 187 A N 3.184 125.947 122.820 -0.095 0.000 2.520 187 A HA 0.608 4.928 4.320 0.000 0.000 0.298 187 A C -1.758 175.651 177.584 -0.293 0.000 1.051 187 A CA -0.723 51.284 52.037 -0.049 0.000 0.690 187 A CB 0.891 19.893 19.000 0.003 0.000 1.281 187 A HN 0.369 nan 8.150 nan 0.000 0.402 188 Y N 1.473 121.741 120.300 -0.053 0.000 2.446 188 Y HA 0.552 5.103 4.550 0.000 0.000 0.345 188 Y C 0.246 176.032 175.900 -0.189 0.000 0.984 188 Y CA -1.015 57.029 58.100 -0.094 0.000 1.058 188 Y CB 1.676 40.088 38.460 -0.079 0.000 1.220 188 Y HN 0.489 nan 8.280 nan 0.000 0.455 189 I N 4.685 125.206 120.570 -0.081 0.000 2.395 189 I HA 0.236 4.406 4.170 0.000 0.000 0.289 189 I C -0.186 175.757 176.117 -0.289 0.000 1.023 189 I CA -0.208 60.960 61.300 -0.219 0.000 1.350 189 I CB 0.784 38.698 38.000 -0.143 0.000 1.409 189 I HN 0.591 nan 8.210 nan 0.000 0.507 190 M N 3.278 122.477 119.600 -0.669 0.000 2.796 190 M HA 0.666 5.146 4.480 0.000 0.000 0.303 190 M C 0.382 176.261 176.300 -0.702 0.000 1.240 190 M CA -0.480 54.390 55.300 -0.717 0.000 0.831 190 M CB 1.525 33.616 32.600 -0.848 0.000 1.750 190 M HN 0.758 nan 8.290 nan 0.000 0.484 191 G N 1.133 109.739 108.800 -0.324 0.000 2.710 191 G HA2 -0.135 3.826 3.960 0.000 0.000 0.668 191 G HA3 -0.135 3.826 3.960 0.000 0.000 0.668 191 G C -0.817 174.052 174.900 -0.051 0.000 1.320 191 G CA -0.694 44.366 45.100 -0.066 0.000 0.860 191 G HN 0.840 nan 8.290 nan 0.000 0.538 192 E N -0.260 119.942 120.200 0.004 0.000 2.259 192 E HA 0.226 4.576 4.350 0.000 0.000 0.281 192 E C 0.689 177.321 176.600 0.052 0.000 1.037 192 E CA -0.578 55.839 56.400 0.028 0.000 0.854 192 E CB 0.249 29.962 29.700 0.022 0.000 1.051 192 E HN 0.642 nan 8.360 nan 0.000 0.409 193 H N 3.449 122.496 119.070 -0.038 0.000 5.598 193 H HA -0.041 4.515 4.556 0.000 0.000 0.130 193 H C -0.419 174.898 175.328 -0.019 0.000 0.422 193 H CA 1.505 57.533 56.048 -0.033 0.000 1.272 193 H CB -0.892 28.856 29.762 -0.023 0.000 1.395 193 H HN 0.567 nan 8.280 nan 0.000 1.032 194 G N 1.618 110.355 108.800 -0.105 0.000 2.050 194 G HA2 0.193 4.154 3.960 0.000 0.000 0.274 194 G HA3 0.193 4.154 3.960 0.000 0.000 0.274 194 G C -0.270 174.595 174.900 -0.058 0.000 1.733 194 G CA -0.134 44.892 45.100 -0.123 0.000 0.905 194 G HN 0.314 nan 8.290 nan 0.000 0.728 195 D N 0.479 120.846 120.400 -0.054 0.000 3.624 195 D HA -0.340 4.300 4.640 0.000 0.000 0.198 195 D C 2.032 178.333 176.300 0.002 0.000 1.553 195 D CA 3.169 57.151 54.000 -0.031 0.000 2.254 195 D CB -1.093 39.684 40.800 -0.038 0.000 1.308 195 D HN 1.137 nan 8.370 nan 0.000 0.404 196 S N 0.737 116.446 115.700 0.015 0.000 2.562 196 S HA 0.001 4.472 4.470 0.000 0.000 0.221 196 S C 0.793 175.467 174.600 0.123 0.000 0.975 196 S CA 0.666 58.898 58.200 0.053 0.000 0.918 196 S CB -0.026 63.198 63.200 0.041 0.000 0.772 196 S HN 0.624 nan 8.310 nan 0.000 0.531 197 E N 1.212 121.458 120.200 0.076 0.000 2.392 197 E HA 0.430 4.780 4.350 0.000 0.000 0.259 197 E C -0.394 176.281 176.600 0.126 0.000 1.108 197 E CA -0.957 55.473 56.400 0.050 0.000 0.916 197 E CB 0.313 29.980 29.700 -0.055 0.000 0.989 197 E HN 0.486 nan 8.360 nan 0.000 0.432 198 F N -1.263 118.656 119.950 -0.051 0.000 2.645 198 F HA 0.682 5.209 4.527 0.000 0.000 0.310 198 F C -1.055 174.671 175.800 -0.123 0.000 1.102 198 F CA -1.532 56.425 58.000 -0.071 0.000 0.952 198 F CB 0.883 39.854 39.000 -0.049 0.000 1.326 198 F HN 0.541 nan 8.300 nan 0.000 0.456 199 A N 1.325 124.060 122.820 -0.142 0.000 2.444 199 A HA 0.572 4.892 4.320 0.000 0.000 0.273 199 A C 0.429 177.876 177.584 -0.229 0.000 1.136 199 A CA -0.048 51.738 52.037 -0.417 0.000 0.799 199 A CB -0.624 17.815 19.000 -0.935 0.000 1.081 199 A HN 1.522 nan 8.150 nan 0.000 0.509 200 A N 3.477 126.206 122.820 -0.151 0.000 3.048 200 A HA 0.391 4.711 4.320 0.000 0.000 0.264 200 A C 0.475 178.140 177.584 0.135 0.000 1.796 200 A CA -0.288 51.824 52.037 0.124 0.000 1.445 200 A CB -0.866 18.192 19.000 0.098 0.000 1.074 200 A HN 0.811 nan 8.150 nan 0.000 0.621 201 Y N 0.897 121.306 120.300 0.182 0.000 2.315 201 Y HA -0.265 4.286 4.550 0.000 0.000 0.288 201 Y C 2.817 178.780 175.900 0.105 0.000 1.154 201 Y CA 1.763 59.940 58.100 0.128 0.000 1.229 201 Y CB -0.444 38.085 38.460 0.115 0.000 0.980 201 Y HN 0.711 nan 8.280 nan 0.000 0.540 202 S N -1.374 114.488 115.700 0.270 0.000 2.428 202 S HA -0.118 4.352 4.470 0.000 0.000 0.230 202 S C 1.692 176.378 174.600 0.143 0.000 1.014 202 S CA 1.254 59.558 58.200 0.173 0.000 0.957 202 S CB -0.916 62.365 63.200 0.137 0.000 0.784 202 S HN 0.505 nan 8.310 nan 0.000 0.499 203 T N -1.015 113.633 114.554 0.157 0.000 3.134 203 T HA 0.680 5.030 4.350 0.000 0.000 0.260 203 T C 0.261 175.052 174.700 0.151 0.000 1.027 203 T CA -0.036 62.143 62.100 0.132 0.000 0.913 203 T CB 0.134 69.073 68.868 0.118 0.000 1.046 203 T HN 0.511 nan 8.240 nan 0.000 0.553 204 A N 1.889 124.812 122.820 0.171 0.000 2.301 204 A HA 0.742 5.062 4.320 0.000 0.000 0.312 204 A C 0.420 178.073 177.584 0.116 0.000 1.182 204 A CA -0.584 51.553 52.037 0.167 0.000 0.826 204 A CB 0.721 19.852 19.000 0.217 0.000 1.134 204 A HN 0.630 nan 8.150 nan 0.000 0.501 205 T N -0.871 113.733 114.554 0.084 0.000 2.900 205 T HA 0.710 5.060 4.350 0.000 0.000 0.303 205 T C -0.792 173.917 174.700 0.015 0.000 1.142 205 T CA -0.456 61.666 62.100 0.036 0.000 1.007 205 T CB 1.006 69.894 68.868 0.033 0.000 1.156 205 T HN 0.461 nan 8.240 nan 0.000 0.490 206 I N 1.480 122.035 120.570 -0.025 0.000 2.439 206 I HA 0.557 4.727 4.170 0.000 0.000 0.285 206 I C 1.019 177.118 176.117 -0.031 0.000 1.021 206 I CA -0.633 60.649 61.300 -0.029 0.000 1.091 206 I CB 1.521 39.479 38.000 -0.070 0.000 1.242 206 I HN 1.212 nan 8.210 nan 0.000 0.439 207 G N 4.645 113.439 108.800 -0.011 0.000 2.273 207 G HA2 -0.332 3.628 3.960 0.000 0.000 0.280 207 G HA3 -0.332 3.628 3.960 0.000 0.000 0.280 207 G C 0.755 175.650 174.900 -0.009 0.000 1.047 207 G CA 1.129 46.224 45.100 -0.009 0.000 0.869 207 G HN 1.315 nan 8.290 nan 0.000 0.502 208 T N -4.669 109.884 114.554 -0.001 0.000 8.089 208 T HA -0.366 3.985 4.350 0.000 0.000 0.315 208 T C 0.820 175.516 174.700 -0.006 0.000 2.025 208 T CA 2.462 64.564 62.100 0.003 0.000 3.021 208 T CB -1.338 67.533 68.868 0.004 0.000 2.356 208 T HN 1.680 nan 8.240 nan 0.000 1.220 209 R N 2.314 122.800 120.500 -0.024 0.000 2.308 209 R HA 0.488 4.829 4.340 0.000 0.000 0.305 209 R C -2.674 173.601 176.300 -0.042 0.000 1.053 209 R CA -2.182 53.896 56.100 -0.037 0.000 0.957 209 R CB 0.608 30.872 30.300 -0.059 0.000 1.022 209 R HN 0.162 nan 8.270 nan 0.000 0.461 210 P HA -0.118 nan 4.420 nan 0.000 0.262 210 P C 0.541 177.806 177.300 -0.059 0.000 1.182 210 P CA 0.094 63.184 63.100 -0.017 0.000 0.761 210 P CB 0.699 32.397 31.700 -0.005 0.000 0.795 211 V N 4.760 124.654 119.914 -0.032 0.000 2.380 211 V HA -0.278 3.842 4.120 0.000 0.000 0.251 211 V C 2.288 178.304 176.094 -0.130 0.000 1.063 211 V CA 1.867 64.112 62.300 -0.092 0.000 1.055 211 V CB -0.798 31.072 31.823 0.078 0.000 0.657 211 V HN 0.604 nan 8.190 nan 0.000 0.455 212 R N -0.286 120.163 120.500 -0.084 0.000 2.092 212 R HA -0.140 4.200 4.340 0.000 0.000 0.231 212 R C 2.027 178.279 176.300 -0.079 0.000 1.119 212 R CA 1.585 57.626 56.100 -0.098 0.000 0.970 212 R CB -0.385 29.873 30.300 -0.070 0.000 0.864 212 R HN 0.554 nan 8.270 nan 0.000 0.440 213 D N 0.164 120.518 120.400 -0.076 0.000 2.117 213 D HA -0.100 4.540 4.640 0.000 0.000 0.198 213 D C 2.032 178.269 176.300 -0.105 0.000 0.982 213 D CA 0.956 54.914 54.000 -0.070 0.000 0.828 213 D CB -0.239 40.527 40.800 -0.056 0.000 0.967 213 D HN -0.022 nan 8.370 nan 0.000 0.464 214 V N 1.790 121.591 119.914 -0.189 0.000 2.332 214 V HA -0.273 3.847 4.120 0.000 0.000 0.248 214 V C 2.579 178.528 176.094 -0.242 0.000 1.055 214 V CA 1.882 64.001 62.300 -0.302 0.000 1.038 214 V CB -0.923 30.540 31.823 -0.599 0.000 0.651 214 V HN 0.176 nan 8.190 nan 0.000 0.450 215 A N 0.003 122.717 122.820 -0.177 0.000 1.851 215 A HA -0.309 4.011 4.320 0.000 0.000 0.216 215 A C 2.360 179.994 177.584 0.083 0.000 1.195 215 A CA 2.412 54.528 52.037 0.132 0.000 0.622 215 A CB -0.595 18.478 19.000 0.121 0.000 0.831 215 A HN 0.529 nan 8.150 nan 0.000 0.444 216 K N -0.291 120.115 120.400 0.011 0.000 2.103 216 K HA -0.208 4.113 4.320 0.000 0.000 0.207 216 K C 1.835 178.443 176.600 0.014 0.000 1.048 216 K CA 1.824 58.116 56.287 0.008 0.000 0.930 216 K CB -0.171 32.322 32.500 -0.011 0.000 0.716 216 K HN 0.613 nan 8.250 nan 0.000 0.444 217 E N 0.026 120.228 120.200 0.003 0.000 2.204 217 E HA -0.137 4.213 4.350 0.000 0.000 0.194 217 E C 1.255 177.874 176.600 0.032 0.000 0.989 217 E CA 0.897 57.301 56.400 0.006 0.000 0.824 217 E CB 0.234 29.924 29.700 -0.015 0.000 0.756 217 E HN 0.377 nan 8.360 nan 0.000 0.477 218 Q N -0.216 119.626 119.800 0.070 0.000 2.220 218 Q HA 0.208 4.548 4.340 0.000 0.000 0.205 218 Q C 0.251 176.305 176.000 0.090 0.000 0.865 218 Q CA 0.061 55.928 55.803 0.107 0.000 0.960 218 Q CB 1.308 30.173 28.738 0.212 0.000 1.097 218 Q HN 0.229 nan 8.270 nan 0.000 0.493 222 S N 2.010 117.715 115.700 0.009 0.000 2.600 222 S HA 0.252 4.722 4.470 0.000 0.000 0.265 222 S C 0.801 175.388 174.600 -0.022 0.000 1.325 222 S CA -0.094 58.104 58.200 -0.004 0.000 1.002 222 S CB 1.047 64.245 63.200 -0.004 0.000 0.921 222 S HN 0.677 nan 8.310 nan 0.000 0.554 223 D N 0.859 121.241 120.400 -0.031 0.000 2.221 223 D HA -0.092 4.548 4.640 0.000 0.000 0.204 223 D C 1.087 177.375 176.300 -0.020 0.000 0.982 223 D CA 1.166 55.137 54.000 -0.048 0.000 0.857 223 D CB -0.317 40.463 40.800 -0.033 0.000 0.934 223 D HN 0.600 nan 8.370 nan 0.000 0.475 224 D N 0.767 121.163 120.400 -0.006 0.000 2.097 224 D HA -0.113 4.527 4.640 0.000 0.000 0.197 224 D C 1.567 177.873 176.300 0.010 0.000 0.984 224 D CA 0.772 54.776 54.000 0.007 0.000 0.826 224 D CB -0.224 40.578 40.800 0.005 0.000 0.973 224 D HN 0.144 nan 8.370 nan 0.000 0.460 225 D N 0.268 120.667 120.400 -0.002 0.000 2.123 225 D HA -0.112 4.528 4.640 0.000 0.000 0.196 225 D C 2.299 178.603 176.300 0.008 0.000 0.992 225 D CA 0.468 54.465 54.000 -0.004 0.000 0.833 225 D CB -0.275 40.514 40.800 -0.018 0.000 0.954 225 D HN 0.253 nan 8.370 nan 0.000 0.455 226 L N 0.499 121.716 121.223 -0.011 0.000 2.141 226 L HA -0.092 4.249 4.340 0.000 0.000 0.209 226 L C 2.522 179.486 176.870 0.156 0.000 1.094 226 L CA 0.856 55.694 54.840 -0.002 0.000 0.763 226 L CB -0.397 41.469 42.059 -0.321 0.000 0.908 226 L HN -0.022 nan 8.230 nan 0.000 0.437 227 A N 0.242 123.129 122.820 0.112 0.000 1.898 227 A HA -0.193 4.127 4.320 0.000 0.000 0.216 227 A C 2.341 179.988 177.584 0.105 0.000 1.181 227 A CA 1.441 53.562 52.037 0.140 0.000 0.620 227 A CB -0.290 18.761 19.000 0.085 0.000 0.819 227 A HN 0.274 nan 8.150 nan 0.000 0.442 228 K N -0.671 119.769 120.400 0.067 0.000 2.097 228 K HA -0.082 4.238 4.320 0.000 0.000 0.206 228 K C 1.977 178.611 176.600 0.056 0.000 1.049 228 K CA 1.355 57.670 56.287 0.047 0.000 0.933 228 K CB -0.376 32.139 32.500 0.025 0.000 0.717 228 K HN 0.519 nan 8.250 nan 0.000 0.442 229 L N 1.403 122.672 121.223 0.077 0.000 2.046 229 L HA -0.210 4.130 4.340 0.000 0.000 0.208 229 L C 2.547 179.478 176.870 0.101 0.000 1.077 229 L CA 1.527 56.418 54.840 0.084 0.000 0.747 229 L CB -0.169 41.955 42.059 0.109 0.000 0.896 229 L HN 0.228 nan 8.230 nan 0.000 0.432 230 E N -0.461 119.829 120.200 0.150 0.000 2.106 230 E HA -0.258 4.092 4.350 0.000 0.000 0.192 230 E C 1.596 178.227 176.600 0.053 0.000 0.984 230 E CA 1.459 57.918 56.400 0.098 0.000 0.806 230 E CB 0.006 29.796 29.700 0.150 0.000 0.750 230 E HN 0.547 nan 8.360 nan 0.000 0.458 231 D N -0.048 120.385 120.400 0.056 0.000 2.117 231 D HA -0.127 4.513 4.640 0.000 0.000 0.197 231 D C 1.859 178.170 176.300 0.019 0.000 0.987 231 D CA 1.330 55.347 54.000 0.028 0.000 0.829 231 D CB -0.673 40.142 40.800 0.025 0.000 0.961 231 D HN 0.374 nan 8.370 nan 0.000 0.460 232 G N 0.961 109.776 108.800 0.026 0.000 2.476 232 G HA2 -0.264 3.697 3.960 0.000 0.000 0.218 232 G HA3 -0.264 3.697 3.960 0.000 0.000 0.218 232 G C 1.900 176.811 174.900 0.017 0.000 1.164 232 G CA 1.097 46.211 45.100 0.022 0.000 0.768 232 G HN 0.253 nan 8.290 nan 0.000 0.560 233 V N 0.573 120.494 119.914 0.013 0.000 2.343 233 V HA -0.166 3.954 4.120 0.000 0.000 0.247 233 V C 2.776 178.863 176.094 -0.012 0.000 1.051 233 V CA 2.221 64.521 62.300 -0.001 0.000 1.036 233 V CB -0.470 31.347 31.823 -0.011 0.000 0.654 233 V HN 0.408 nan 8.190 nan 0.000 0.451 234 R N 0.274 120.765 120.500 -0.015 0.000 2.115 234 R HA -0.095 4.245 4.340 0.000 0.000 0.230 234 R C 1.748 178.033 176.300 -0.026 0.000 1.111 234 R CA 1.423 57.504 56.100 -0.032 0.000 0.976 234 R CB -0.084 30.202 30.300 -0.024 0.000 0.870 234 R HN 0.518 nan 8.270 nan 0.000 0.445 235 N N 0.300 118.999 118.700 -0.003 0.000 2.336 235 N HA -0.058 4.682 4.740 0.000 0.000 0.189 235 N C 0.905 176.467 175.510 0.086 0.000 1.113 235 N CA 0.368 53.437 53.050 0.031 0.000 0.858 235 N CB 0.330 38.833 38.487 0.027 0.000 0.970 235 N HN 0.238 nan 8.380 nan 0.000 0.471 236 K N 1.254 121.681 120.400 0.044 0.000 2.097 236 K HA -0.015 4.305 4.320 0.000 0.000 0.206 236 K C 1.827 178.450 176.600 0.038 0.000 1.049 236 K CA 1.093 57.403 56.287 0.038 0.000 0.933 236 K CB 0.084 32.593 32.500 0.014 0.000 0.717 236 K HN 0.074 nan 8.250 nan 0.000 0.442 237 A N 0.354 123.197 122.820 0.038 0.000 1.877 237 A HA -0.211 4.109 4.320 0.000 0.000 0.216 237 A C 2.046 179.662 177.584 0.053 0.000 1.186 237 A CA 1.520 53.575 52.037 0.029 0.000 0.620 237 A CB -0.972 18.038 19.000 0.016 0.000 0.822 237 A HN 0.568 nan 8.150 nan 0.000 0.443 238 Y N 1.342 121.624 120.300 -0.030 0.000 2.128 238 Y HA -0.266 4.284 4.550 0.000 0.000 0.284 238 Y C 1.860 177.749 175.900 -0.018 0.000 1.154 238 Y CA 2.262 60.349 58.100 -0.022 0.000 1.149 238 Y CB -0.186 38.261 38.460 -0.022 0.000 0.976 238 Y HN 0.372 nan 8.280 nan 0.000 0.505 239 D N 0.190 120.636 120.400 0.076 0.000 2.144 239 D HA -0.171 4.469 4.640 0.000 0.000 0.200 239 D C 2.282 178.532 176.300 -0.085 0.000 0.978 239 D CA 1.745 55.730 54.000 -0.026 0.000 0.833 239 D CB -0.290 40.544 40.800 0.057 0.000 0.961 239 D HN 0.481 nan 8.370 nan 0.000 0.470 240 I N 0.642 121.174 120.570 -0.062 0.000 2.233 240 I HA -0.183 3.988 4.170 0.000 0.000 0.243 240 I C 2.417 178.475 176.117 -0.097 0.000 1.093 240 I CA 0.601 61.857 61.300 -0.074 0.000 1.380 240 I CB -0.076 37.879 38.000 -0.075 0.000 1.067 240 I HN -0.085 nan 8.210 nan 0.000 0.413 241 I N 1.004 121.506 120.570 -0.112 0.000 2.208 241 I HA -0.315 3.855 4.170 0.000 0.000 0.245 241 I C 2.086 178.103 176.117 -0.166 0.000 1.097 241 I CA 1.311 62.540 61.300 -0.118 0.000 1.363 241 I CB -0.545 37.387 38.000 -0.114 0.000 1.051 241 I HN 0.314 nan 8.210 nan 0.000 0.413 242 N N 0.722 119.261 118.700 -0.268 0.000 2.289 242 N HA -0.118 4.623 4.740 0.000 0.000 0.184 242 N C 1.796 177.227 175.510 -0.132 0.000 1.016 242 N CA 1.263 54.167 53.050 -0.242 0.000 0.872 242 N CB -0.211 38.089 38.487 -0.312 0.000 0.973 242 N HN 0.362 nan 8.380 nan 0.000 0.433 243 L N -0.001 121.160 121.223 -0.103 0.000 2.298 243 L HA 0.057 4.398 4.340 0.000 0.000 0.209 243 L C 1.570 178.414 176.870 -0.044 0.000 1.084 243 L CA 0.783 55.586 54.840 -0.061 0.000 0.816 243 L CB 0.078 42.109 42.059 -0.048 0.000 0.967 243 L HN 0.207 nan 8.230 nan 0.000 0.460 244 K N -1.631 118.742 120.400 -0.045 0.000 2.554 244 K HA 0.392 4.712 4.320 0.000 0.000 0.211 244 K C 0.999 177.595 176.600 -0.008 0.000 1.226 244 K CA 0.493 56.768 56.287 -0.020 0.000 1.025 244 K CB 1.182 33.673 32.500 -0.016 0.000 1.021 244 K HN 0.013 nan 8.250 nan 0.000 0.600 245 G N 0.387 109.171 108.800 -0.027 0.000 2.268 245 G HA2 -0.177 3.783 3.960 0.000 0.000 0.240 245 G HA3 -0.177 3.783 3.960 0.000 0.000 0.240 245 G C 0.194 175.101 174.900 0.012 0.000 1.010 245 G CA -0.086 45.006 45.100 -0.013 0.000 0.618 245 G HN 0.917 nan 8.290 nan 0.000 0.516 246 A N -1.683 121.163 122.820 0.043 0.000 2.608 246 A HA 0.884 5.205 4.320 0.000 0.000 0.292 246 A C -0.558 177.057 177.584 0.052 0.000 1.066 246 A CA 0.819 52.919 52.037 0.105 0.000 0.676 246 A CB 1.366 20.494 19.000 0.214 0.000 1.277 246 A HN 1.627 nan 8.150 nan 0.000 0.413 247 T N 0.529 115.109 114.554 0.043 0.000 2.881 247 T HA 0.632 4.982 4.350 0.000 0.000 0.291 247 T C -0.508 174.151 174.700 -0.069 0.000 0.990 247 T CA 0.098 62.089 62.100 -0.181 0.000 0.976 247 T CB 0.138 68.945 68.868 -0.101 0.000 0.970 247 T HN 1.431 nan 8.240 nan 0.000 0.438 248 F N 2.421 122.283 119.950 -0.146 0.000 2.995 248 F HA 0.389 4.916 4.527 0.000 0.000 0.382 248 F C 0.788 176.589 175.800 0.002 0.000 1.019 248 F CA -0.598 57.346 58.000 -0.093 0.000 1.078 248 F CB -0.200 38.721 39.000 -0.131 0.000 1.192 248 F HN 0.422 nan 8.300 nan 0.000 0.553 249 Y N 2.420 122.571 120.300 -0.248 0.000 2.200 249 Y HA 0.182 4.732 4.550 0.000 0.000 0.290 249 Y C 2.618 178.533 175.900 0.025 0.000 1.137 249 Y CA 1.222 59.303 58.100 -0.033 0.000 1.163 249 Y CB -1.123 37.268 38.460 -0.116 0.000 0.988 249 Y HN 0.231 nan 8.280 nan 0.000 0.518 250 G N -0.305 108.584 108.800 0.148 0.000 2.418 250 G HA2 -0.261 3.699 3.960 0.000 0.000 0.217 250 G HA3 -0.261 3.699 3.960 0.000 0.000 0.217 250 G C 1.674 176.641 174.900 0.112 0.000 1.158 250 G CA 1.142 46.304 45.100 0.104 0.000 0.771 250 G HN 0.389 nan 8.290 nan 0.000 0.545 251 I N 1.344 121.986 120.570 0.121 0.000 2.716 251 I HA 0.221 4.392 4.170 0.000 0.000 0.259 251 I C 2.589 178.797 176.117 0.153 0.000 1.172 251 I CA 1.105 62.472 61.300 0.112 0.000 1.478 251 I CB -0.403 37.657 38.000 0.100 0.000 1.104 251 I HN 0.059 nan 8.210 nan 0.000 0.439 252 G N -0.438 108.502 108.800 0.235 0.000 2.418 252 G HA2 -0.226 3.735 3.960 0.000 0.000 0.217 252 G HA3 -0.226 3.735 3.960 0.000 0.000 0.217 252 G C 1.531 176.610 174.900 0.299 0.000 1.158 252 G CA 1.325 46.620 45.100 0.325 0.000 0.771 252 G HN 0.388 nan 8.290 nan 0.000 0.545 253 T N 1.801 116.485 114.554 0.216 0.000 2.674 253 T HA -0.003 4.347 4.350 0.000 0.000 0.265 253 T C 2.834 177.614 174.700 0.134 0.000 1.039 253 T CA 1.607 63.798 62.100 0.151 0.000 1.150 253 T CB -0.466 68.464 68.868 0.102 0.000 0.864 253 T HN 0.362 nan 8.240 nan 0.000 0.427 254 A N 1.156 124.041 122.820 0.108 0.000 1.940 254 A HA -0.030 4.290 4.320 0.000 0.000 0.219 254 A C 2.198 179.831 177.584 0.083 0.000 1.176 254 A CA 1.204 53.287 52.037 0.076 0.000 0.631 254 A CB -0.777 18.252 19.000 0.048 0.000 0.814 254 A HN 0.334 nan 8.150 nan 0.000 0.446 255 L N -0.926 120.350 121.223 0.088 0.000 2.141 255 L HA -0.111 4.230 4.340 0.000 0.000 0.209 255 L C 2.529 179.539 176.870 0.234 0.000 1.094 255 L CA 1.808 56.662 54.840 0.022 0.000 0.763 255 L CB -0.713 41.221 42.059 -0.208 0.000 0.908 255 L HN 0.519 nan 8.230 nan 0.000 0.437 256 M N -0.703 119.125 119.600 0.381 0.000 2.132 256 M HA -0.221 4.259 4.480 0.000 0.000 0.263 256 M C 2.394 178.806 176.300 0.186 0.000 1.065 256 M CA 1.598 57.101 55.300 0.338 0.000 1.122 256 M CB -0.492 32.233 32.600 0.207 0.000 1.365 256 M HN 0.170 nan 8.290 nan 0.000 0.411 257 R N 0.588 121.165 120.500 0.129 0.000 2.081 257 R HA -0.038 4.302 4.340 0.000 0.000 0.235 257 R C 2.030 178.384 176.300 0.090 0.000 1.131 257 R CA 1.894 58.046 56.100 0.088 0.000 0.960 257 R CB -0.859 29.480 30.300 0.066 0.000 0.856 257 R HN 0.539 nan 8.270 nan 0.000 0.436 258 I N 0.074 120.700 120.570 0.093 0.000 2.315 258 I HA -0.232 3.938 4.170 0.000 0.000 0.248 258 I C 2.007 178.186 176.117 0.104 0.000 1.117 258 I CA 1.396 62.747 61.300 0.085 0.000 1.404 258 I CB -0.241 37.799 38.000 0.068 0.000 1.071 258 I HN 0.160 nan 8.210 nan 0.000 0.419 259 S N 0.456 116.243 115.700 0.144 0.000 2.382 259 S HA -0.220 4.251 4.470 0.000 0.000 0.228 259 S C 1.999 176.675 174.600 0.127 0.000 1.027 259 S CA 1.300 59.603 58.200 0.171 0.000 0.991 259 S CB -0.223 63.155 63.200 0.297 0.000 0.823 259 S HN 0.359 nan 8.310 nan 0.000 0.469 260 K N 1.414 121.880 120.400 0.110 0.000 2.002 260 K HA -0.074 4.246 4.320 0.000 0.000 0.209 260 K C 2.291 178.930 176.600 0.064 0.000 1.048 260 K CA 1.227 57.559 56.287 0.075 0.000 0.930 260 K CB -0.384 32.153 32.500 0.062 0.000 0.714 260 K HN 0.301 nan 8.250 nan 0.000 0.438 261 A N 1.153 124.012 122.820 0.065 0.000 1.978 261 A HA -0.160 4.160 4.320 0.000 0.000 0.220 261 A C 2.041 179.659 177.584 0.057 0.000 1.170 261 A CA 1.494 53.565 52.037 0.056 0.000 0.636 261 A CB -0.538 18.497 19.000 0.058 0.000 0.810 261 A HN 0.355 nan 8.150 nan 0.000 0.448 262 I N -0.828 119.782 120.570 0.068 0.000 2.193 262 I HA -0.195 3.976 4.170 0.000 0.000 0.240 262 I C 2.230 178.381 176.117 0.057 0.000 1.084 262 I CA 1.096 62.435 61.300 0.066 0.000 1.365 262 I CB -0.250 37.800 38.000 0.082 0.000 1.064 262 I HN 0.249 nan 8.210 nan 0.000 0.410 263 L N 0.010 121.270 121.223 0.063 0.000 2.313 263 L HA -0.015 4.325 4.340 0.000 0.000 0.214 263 L C 1.726 178.619 176.870 0.039 0.000 1.119 263 L CA 0.522 55.393 54.840 0.053 0.000 0.809 263 L CB -0.253 41.842 42.059 0.061 0.000 0.933 263 L HN 0.150 nan 8.230 nan 0.000 0.449 264 R N 0.069 120.592 120.500 0.039 0.000 2.480 264 R HA 0.051 4.391 4.340 0.000 0.000 0.277 264 R C -0.178 176.139 176.300 0.028 0.000 1.008 264 R CA -0.105 56.013 56.100 0.030 0.000 1.090 264 R CB -0.792 29.525 30.300 0.028 0.000 1.234 264 R HN 0.088 nan 8.270 nan 0.000 0.549 265 D N 2.096 122.514 120.400 0.030 0.000 2.745 265 D HA -0.194 4.446 4.640 0.000 0.000 0.225 265 D C 0.278 176.594 176.300 0.026 0.000 1.212 265 D CA 0.786 54.802 54.000 0.027 0.000 0.632 265 D CB -0.388 40.425 40.800 0.021 0.000 0.994 265 D HN 0.422 nan 8.370 nan 0.000 0.407 266 E N 0.090 120.308 120.200 0.030 0.000 2.285 266 E HA -0.065 4.285 4.350 0.000 0.000 0.194 266 E C 0.700 177.316 176.600 0.027 0.000 0.997 266 E CA 0.292 56.708 56.400 0.028 0.000 0.845 266 E CB -0.023 29.696 29.700 0.031 0.000 0.782 266 E HN 0.353 nan 8.360 nan 0.000 0.491 267 N N 0.390 119.108 118.700 0.029 0.000 2.716 267 N HA -0.198 4.542 4.740 0.000 0.000 0.250 267 N C -0.926 174.603 175.510 0.032 0.000 1.033 267 N CA 0.906 53.972 53.050 0.028 0.000 0.727 267 N CB -1.322 37.178 38.487 0.021 0.000 0.950 267 N HN 0.281 nan 8.380 nan 0.000 0.541 268 A N -0.801 122.042 122.820 0.038 0.000 2.340 268 A HA 0.551 4.872 4.320 0.000 0.000 0.268 268 A C 0.520 178.136 177.584 0.054 0.000 1.100 268 A CA -0.435 51.628 52.037 0.044 0.000 0.803 268 A CB 0.881 19.908 19.000 0.045 0.000 1.043 268 A HN 0.108 nan 8.150 nan 0.000 0.488 269 V N 3.587 123.539 119.914 0.063 0.000 2.408 269 V HA 0.303 4.423 4.120 0.000 0.000 0.267 269 V C 0.063 176.227 176.094 0.117 0.000 1.047 269 V CA 0.354 62.705 62.300 0.085 0.000 0.937 269 V CB -0.123 31.756 31.823 0.095 0.000 0.999 269 V HN 0.663 nan 8.190 nan 0.000 0.472 270 L N 6.792 128.088 121.223 0.122 0.000 2.354 270 L HA 0.560 4.900 4.340 0.000 0.000 0.264 270 L C -2.548 174.444 176.870 0.202 0.000 1.008 270 L CA -2.229 52.694 54.840 0.138 0.000 0.819 270 L CB 2.935 45.049 42.059 0.090 0.000 1.339 270 L HN 0.373 nan 8.230 nan 0.000 0.420 271 P HA 0.105 nan 4.420 nan 0.000 0.269 271 P C -0.792 176.577 177.300 0.114 0.000 1.263 271 P CA -0.041 63.210 63.100 0.252 0.000 0.813 271 P CB 0.523 32.344 31.700 0.202 0.000 0.868 272 V N 1.286 121.253 119.914 0.088 0.000 3.156 272 V HA 0.954 5.074 4.120 0.000 0.000 0.311 272 V C -0.008 176.120 176.094 0.057 0.000 1.208 272 V CA -1.254 61.083 62.300 0.061 0.000 1.063 272 V CB 1.556 33.425 31.823 0.075 0.000 1.098 272 V HN 0.438 nan 8.190 nan 0.000 0.452 273 G N -0.356 108.493 108.800 0.082 0.000 2.335 273 G HA2 0.828 4.788 3.960 0.000 0.000 0.316 273 G HA3 0.828 4.788 3.960 0.000 0.000 0.316 273 G C -0.471 174.590 174.900 0.268 0.000 1.129 273 G CA -0.021 45.164 45.100 0.141 0.000 0.899 273 G HN 1.589 nan 8.290 nan 0.000 0.448 274 A N 2.090 124.990 122.820 0.135 0.000 2.469 274 A HA 0.671 4.991 4.320 0.000 0.000 0.299 274 A C -1.289 175.944 177.584 -0.585 0.000 1.098 274 A CA -0.840 51.141 52.037 -0.093 0.000 0.737 274 A CB 1.166 20.136 19.000 -0.051 0.000 1.312 274 A HN 0.818 nan 8.150 nan 0.000 0.414 275 Y N 2.624 122.204 120.300 -1.200 0.000 2.569 275 Y HA 0.283 4.833 4.550 0.000 0.000 0.332 275 Y C 0.317 175.926 175.900 -0.485 0.000 1.120 275 Y CA 0.085 57.512 58.100 -1.122 0.000 1.416 275 Y CB 0.390 38.133 38.460 -1.196 0.000 1.210 275 Y HN 0.505 nan 8.280 nan 0.000 0.528 276 M N 6.103 125.357 119.600 -0.576 0.000 2.162 276 M HA 0.069 4.549 4.480 0.000 0.000 0.356 276 M C -0.341 175.837 176.300 -0.204 0.000 1.303 276 M CA 0.343 55.480 55.300 -0.272 0.000 1.116 276 M CB 0.654 33.136 32.600 -0.195 0.000 1.632 276 M HN 0.663 nan 8.290 nan 0.000 0.469 277 D N 1.958 122.348 120.400 -0.017 0.000 2.957 277 D HA 0.403 5.043 4.640 0.000 0.000 0.352 277 D C 1.028 177.335 176.300 0.012 0.000 1.352 277 D CA 0.326 54.359 54.000 0.056 0.000 0.831 277 D CB 0.682 41.538 40.800 0.093 0.000 1.147 277 D HN 0.991 nan 8.370 nan 0.000 0.467 278 G N 1.070 109.866 108.800 -0.007 0.000 2.307 278 G HA2 -0.246 3.714 3.960 0.000 0.000 0.210 278 G HA3 -0.246 3.714 3.960 0.000 0.000 0.210 278 G C 0.457 175.339 174.900 -0.030 0.000 1.005 278 G CA -0.553 44.539 45.100 -0.013 0.000 0.634 278 G HN 0.339 nan 8.290 nan 0.000 0.496 279 Q N -0.432 119.340 119.800 -0.047 0.000 2.361 279 Q HA 0.508 4.848 4.340 0.000 0.000 0.276 279 Q C 0.698 176.694 176.000 -0.006 0.000 1.022 279 Q CA 0.476 56.197 55.803 -0.136 0.000 0.898 279 Q CB -0.094 28.533 28.738 -0.185 0.000 1.246 279 Q HN 0.662 nan 8.270 nan 0.000 0.410 280 Y N -0.198 120.083 120.300 -0.032 0.000 4.705 280 Y HA -0.307 4.244 4.550 0.000 0.000 0.226 280 Y C 1.202 177.091 175.900 -0.019 0.000 1.039 280 Y CA 1.113 59.202 58.100 -0.019 0.000 1.968 280 Y CB -1.958 36.493 38.460 -0.014 0.000 1.614 280 Y HN 0.978 nan 8.280 nan 0.000 0.619 281 G N -0.422 108.422 108.800 0.073 0.000 2.147 281 G HA2 -0.268 3.692 3.960 0.000 0.000 0.244 281 G HA3 -0.268 3.692 3.960 0.000 0.000 0.244 281 G C -0.152 174.772 174.900 0.040 0.000 1.005 281 G CA 0.222 45.348 45.100 0.043 0.000 0.713 281 G HN 0.502 nan 8.290 nan 0.000 0.515 282 L N -0.390 120.861 121.223 0.047 0.000 2.319 282 L HA 0.707 5.048 4.340 0.000 0.000 0.267 282 L C -0.092 176.758 176.870 -0.034 0.000 1.011 282 L CA -1.210 53.634 54.840 0.008 0.000 0.818 282 L CB 1.882 43.950 42.059 0.015 0.000 1.316 282 L HN 0.075 nan 8.230 nan 0.000 0.432 283 N N 0.464 119.121 118.700 -0.071 0.000 2.367 283 N HA 0.122 4.862 4.740 0.000 0.000 0.278 283 N C -1.169 174.241 175.510 -0.167 0.000 1.117 283 N CA -0.520 52.473 53.050 -0.095 0.000 0.867 283 N CB 2.240 40.718 38.487 -0.015 0.000 1.649 283 N HN 0.656 nan 8.380 nan 0.000 0.479 284 D N 0.766 120.971 120.400 -0.324 0.000 2.751 284 D HA -0.172 4.468 4.640 0.000 0.000 0.233 284 D C -0.747 175.447 176.300 -0.176 0.000 1.149 284 D CA 1.077 54.924 54.000 -0.254 0.000 0.682 284 D CB -1.287 39.595 40.800 0.137 0.000 1.068 284 D HN 0.552 nan 8.370 nan 0.000 0.429 285 I N -3.939 116.410 120.570 -0.368 0.000 2.865 285 I HA 0.566 4.736 4.170 0.000 0.000 0.302 285 I C -0.590 175.435 176.117 -0.153 0.000 1.140 285 I CA -1.359 59.844 61.300 -0.161 0.000 1.021 285 I CB 1.541 39.453 38.000 -0.145 0.000 1.233 285 I HN -0.266 nan 8.210 nan 0.000 0.427 286 Y N 4.191 124.489 120.300 -0.003 0.000 2.308 286 Y HA 0.729 5.279 4.550 0.000 0.000 0.329 286 Y C 0.014 175.881 175.900 -0.055 0.000 1.111 286 Y CA -0.132 57.948 58.100 -0.034 0.000 1.179 286 Y CB 1.442 39.926 38.460 0.040 0.000 1.201 286 Y HN 0.492 nan 8.280 nan 0.000 0.483 287 I N 0.617 121.215 120.570 0.045 0.000 3.093 287 I HA 0.575 4.745 4.170 0.000 0.000 0.308 287 I C -0.126 175.977 176.117 -0.023 0.000 1.303 287 I CA -1.056 60.243 61.300 -0.002 0.000 0.975 287 I CB 1.993 39.952 38.000 -0.068 0.000 1.286 287 I HN 0.674 nan 8.210 nan 0.000 0.459 288 G N 2.369 111.136 108.800 -0.054 0.000 2.313 288 G HA2 0.481 4.441 3.960 0.000 0.000 0.250 288 G HA3 0.481 4.441 3.960 0.000 0.000 0.250 288 G C -0.659 174.182 174.900 -0.097 0.000 1.281 288 G CA 0.293 45.359 45.100 -0.056 0.000 0.917 288 G HN 0.632 nan 8.290 nan 0.000 0.501 289 T N 2.240 116.775 114.554 -0.031 0.000 2.900 289 T HA 0.542 4.892 4.350 0.000 0.000 0.303 289 T C -3.048 171.626 174.700 -0.044 0.000 1.142 289 T CA -1.498 60.591 62.100 -0.018 0.000 1.007 289 T CB 2.381 71.294 68.868 0.075 0.000 1.156 289 T HN 0.233 nan 8.240 nan 0.000 0.490 290 P HA 0.432 nan 4.420 nan 0.000 0.262 290 P C -1.079 176.200 177.300 -0.035 0.000 1.182 290 P CA 0.078 63.071 63.100 -0.179 0.000 0.761 290 P CB 0.198 31.645 31.700 -0.422 0.000 0.795 291 A N 3.532 126.367 122.820 0.024 0.000 2.606 291 A HA 0.635 4.956 4.320 0.000 0.000 0.293 291 A C -1.054 176.554 177.584 0.039 0.000 1.082 291 A CA -0.706 51.346 52.037 0.024 0.000 0.685 291 A CB 0.976 19.995 19.000 0.032 0.000 1.284 291 A HN 0.401 nan 8.150 nan 0.000 0.408 292 I N 2.165 122.752 120.570 0.028 0.000 2.325 292 I HA 0.286 4.456 4.170 0.000 0.000 0.291 292 I C -0.700 175.440 176.117 0.037 0.000 1.019 292 I CA -0.340 60.980 61.300 0.032 0.000 1.302 292 I CB 0.843 38.855 38.000 0.020 0.000 1.401 292 I HN 0.335 nan 8.210 nan 0.000 0.485 293 I N 5.579 126.176 120.570 0.045 0.000 2.378 293 I HA 0.613 4.783 4.170 0.000 0.000 0.291 293 I C 0.543 176.687 176.117 0.045 0.000 0.992 293 I CA -0.115 61.216 61.300 0.050 0.000 1.154 293 I CB 1.023 39.060 38.000 0.061 0.000 1.315 293 I HN 0.674 nan 8.210 nan 0.000 0.448 294 G N 3.079 111.904 108.800 0.042 0.000 3.021 294 G HA2 0.483 4.443 3.960 0.000 0.000 0.290 294 G HA3 0.483 4.443 3.960 0.000 0.000 0.290 294 G C 0.600 175.522 174.900 0.037 0.000 1.291 294 G CA -0.012 45.109 45.100 0.036 0.000 0.834 294 G HN 0.601 nan 8.290 nan 0.000 0.564 295 G N -0.970 107.847 108.800 0.028 0.000 2.509 295 G HA2 0.081 4.041 3.960 0.000 0.000 0.218 295 G HA3 0.081 4.041 3.960 0.000 0.000 0.218 295 G C 1.418 176.329 174.900 0.019 0.000 1.124 295 G CA 2.163 47.279 45.100 0.026 0.000 0.776 295 G HN 1.099 nan 8.290 nan 0.000 0.547 296 T N -2.951 111.612 114.554 0.015 0.000 3.086 296 T HA 0.501 4.851 4.350 0.000 0.000 0.250 296 T C 1.268 175.982 174.700 0.024 0.000 1.074 296 T CA 0.841 62.944 62.100 0.006 0.000 0.988 296 T CB 0.626 69.492 68.868 -0.003 0.000 0.988 296 T HN 1.248 nan 8.240 nan 0.000 0.530 297 G N 1.546 110.371 108.800 0.043 0.000 2.460 297 G HA2 -0.053 3.907 3.960 0.000 0.000 0.207 297 G HA3 -0.053 3.907 3.960 0.000 0.000 0.207 297 G C -0.965 173.971 174.900 0.061 0.000 1.170 297 G CA -0.518 44.622 45.100 0.067 0.000 1.151 297 G HN 0.660 nan 8.290 nan 0.000 0.575 298 L N 1.200 122.463 121.223 0.067 0.000 2.361 298 L HA 0.509 4.849 4.340 0.000 0.000 0.278 298 L C 1.598 178.485 176.870 0.028 0.000 1.113 298 L CA -0.330 54.541 54.840 0.051 0.000 0.849 298 L CB 0.675 42.767 42.059 0.055 0.000 1.155 298 L HN 0.562 nan 8.230 nan 0.000 0.452 299 K N 3.360 123.773 120.400 0.022 0.000 2.067 299 K HA 0.049 4.370 4.320 0.000 0.000 0.203 299 K C -0.122 176.479 176.600 0.001 0.000 1.048 299 K CA 0.969 57.262 56.287 0.011 0.000 0.954 299 K CB -0.021 32.486 32.500 0.012 0.000 0.737 299 K HN 0.834 nan 8.250 nan 0.000 0.444 300 Q N -0.654 119.147 119.800 0.001 0.000 2.527 300 Q HA 0.399 4.739 4.340 0.000 0.000 0.280 300 Q C -1.079 174.914 176.000 -0.011 0.000 0.977 300 Q CA -0.543 55.254 55.803 -0.010 0.000 0.837 300 Q CB 1.000 29.729 28.738 -0.015 0.000 1.454 300 Q HN -0.074 nan 8.270 nan 0.000 0.387 301 I N 2.122 122.679 120.570 -0.022 0.000 2.474 301 I HA 0.287 4.458 4.170 0.000 0.000 0.287 301 I C -0.252 175.840 176.117 -0.042 0.000 1.048 301 I CA -0.529 60.758 61.300 -0.023 0.000 1.383 301 I CB 0.749 38.733 38.000 -0.026 0.000 1.412 301 I HN 0.500 nan 8.210 nan 0.000 0.531 302 I N 5.701 126.244 120.570 -0.045 0.000 2.382 302 I HA 0.179 4.349 4.170 0.000 0.000 0.286 302 I C 0.158 176.211 176.117 -0.105 0.000 1.002 302 I CA -0.488 60.767 61.300 -0.075 0.000 1.135 302 I CB 1.424 39.385 38.000 -0.064 0.000 1.288 302 I HN 0.584 nan 8.210 nan 0.000 0.448 303 E N 5.619 125.703 120.200 -0.194 0.000 2.104 303 E HA 0.079 4.429 4.350 0.000 0.000 0.278 303 E C -0.099 176.369 176.600 -0.220 0.000 1.127 303 E CA -0.181 55.985 56.400 -0.390 0.000 0.897 303 E CB 0.707 30.074 29.700 -0.555 0.000 1.043 303 E HN 0.549 nan 8.360 nan 0.000 0.410 304 S N 5.691 121.366 115.700 -0.043 0.000 2.544 304 S HA 0.050 4.520 4.470 0.000 0.000 0.290 304 S C -1.902 172.722 174.600 0.040 0.000 1.276 304 S CA -1.213 56.992 58.200 0.009 0.000 1.075 304 S CB 0.512 63.740 63.200 0.047 0.000 0.849 304 S HN 0.472 nan 8.310 nan 0.000 0.494 305 P HA 0.129 nan 4.420 nan 0.000 0.235 305 P C -0.372 176.967 177.300 0.066 0.000 1.765 305 P CA -0.119 62.990 63.100 0.015 0.000 1.034 305 P CB -0.375 31.325 31.700 0.000 0.000 1.984 306 L N 0.962 122.257 121.223 0.121 0.000 2.506 306 L HA 0.026 4.366 4.340 0.000 0.000 0.281 306 L C 1.610 178.538 176.870 0.097 0.000 1.228 306 L CA -0.061 54.868 54.840 0.148 0.000 0.850 306 L CB -0.063 42.130 42.059 0.224 0.000 1.110 306 L HN 0.285 nan 8.230 nan 0.000 0.496 307 S N 1.883 117.635 115.700 0.088 0.000 2.572 307 S HA 0.109 4.579 4.470 0.000 0.000 0.267 307 S C 1.178 175.796 174.600 0.030 0.000 1.361 307 S CA -0.154 58.078 58.200 0.052 0.000 1.009 307 S CB 1.170 64.400 63.200 0.050 0.000 0.888 307 S HN 0.708 nan 8.310 nan 0.000 0.553 308 A N 1.279 124.107 122.820 0.013 0.000 1.940 308 A HA -0.105 4.215 4.320 0.000 0.000 0.219 308 A C 1.812 179.381 177.584 -0.027 0.000 1.176 308 A CA 1.821 53.857 52.037 -0.001 0.000 0.631 308 A CB -1.142 17.856 19.000 -0.003 0.000 0.814 308 A HN 0.886 nan 8.150 nan 0.000 0.446 309 D N -0.247 120.130 120.400 -0.038 0.000 2.097 309 D HA -0.130 4.511 4.640 0.000 0.000 0.195 309 D C 1.942 178.140 176.300 -0.171 0.000 0.989 309 D CA 1.554 55.505 54.000 -0.083 0.000 0.827 309 D CB -0.447 40.313 40.800 -0.066 0.000 0.966 309 D HN 0.650 nan 8.370 nan 0.000 0.456 310 E N -0.193 119.912 120.200 -0.158 0.000 2.110 310 E HA -0.143 4.207 4.350 0.000 0.000 0.193 310 E C 2.007 178.489 176.600 -0.196 0.000 0.988 310 E CA 0.251 56.468 56.400 -0.306 0.000 0.804 310 E CB -0.040 29.667 29.700 0.012 0.000 0.745 310 E HN 0.102 nan 8.360 nan 0.000 0.458 311 L N 1.463 122.669 121.223 -0.028 0.000 2.141 311 L HA -0.133 4.207 4.340 0.000 0.000 0.209 311 L C 2.092 178.953 176.870 -0.015 0.000 1.094 311 L CA 1.669 56.536 54.840 0.044 0.000 0.763 311 L CB -0.163 41.940 42.059 0.073 0.000 0.908 311 L HN -0.098 nan 8.230 nan 0.000 0.437 312 K N -0.187 120.171 120.400 -0.071 0.000 2.026 312 K HA -0.204 4.117 4.320 0.000 0.000 0.208 312 K C 2.091 178.625 176.600 -0.110 0.000 1.048 312 K CA 1.575 57.817 56.287 -0.074 0.000 0.929 312 K CB -0.012 32.440 32.500 -0.079 0.000 0.713 312 K HN 0.353 nan 8.250 nan 0.000 0.439 313 K N 0.372 120.629 120.400 -0.238 0.000 2.044 313 K HA -0.222 4.098 4.320 0.000 0.000 0.210 313 K C 2.189 178.744 176.600 -0.075 0.000 1.049 313 K CA 2.048 58.157 56.287 -0.298 0.000 0.927 313 K CB -0.264 31.739 32.500 -0.827 0.000 0.713 313 K HN 0.140 nan 8.250 nan 0.000 0.443 314 M N 1.628 121.241 119.600 0.022 0.000 2.080 314 M HA -0.223 4.257 4.480 0.000 0.000 0.260 314 M C 1.937 178.270 176.300 0.055 0.000 1.068 314 M CA 1.763 57.174 55.300 0.186 0.000 1.109 314 M CB -0.075 32.632 32.600 0.178 0.000 1.342 314 M HN 0.073 nan 8.290 nan 0.000 0.405 315 Q N -0.258 119.558 119.800 0.026 0.000 2.119 315 Q HA -0.160 4.180 4.340 0.000 0.000 0.201 315 Q C 1.691 177.692 176.000 0.002 0.000 0.972 315 Q CA 1.492 57.304 55.803 0.014 0.000 0.847 315 Q CB -0.200 28.548 28.738 0.016 0.000 0.903 315 Q HN 0.569 nan 8.270 nan 0.000 0.433 316 D N -0.026 120.371 120.400 -0.005 0.000 2.097 316 D HA -0.129 4.511 4.640 0.000 0.000 0.195 316 D C 1.951 178.253 176.300 0.002 0.000 0.989 316 D CA 1.086 55.081 54.000 -0.008 0.000 0.827 316 D CB -0.363 40.425 40.800 -0.020 0.000 0.966 316 D HN 0.019 nan 8.370 nan 0.000 0.456 317 S N 0.051 115.764 115.700 0.021 0.000 2.365 317 S HA -0.213 4.257 4.470 0.000 0.000 0.225 317 S C 2.045 176.649 174.600 0.008 0.000 1.039 317 S CA 1.787 60.006 58.200 0.031 0.000 1.033 317 S CB -0.280 62.968 63.200 0.079 0.000 0.887 317 S HN 0.279 nan 8.310 nan 0.000 0.447 318 A N 1.224 124.044 122.820 -0.000 0.000 1.940 318 A HA 0.123 4.443 4.320 0.000 0.000 0.219 318 A C 2.433 180.001 177.584 -0.027 0.000 1.176 318 A CA 1.958 53.981 52.037 -0.022 0.000 0.631 318 A CB -1.323 17.660 19.000 -0.029 0.000 0.814 318 A HN 0.757 nan 8.150 nan 0.000 0.446 319 A N -1.069 121.740 122.820 -0.019 0.000 1.933 319 A HA -0.086 4.234 4.320 0.000 0.000 0.218 319 A C 2.286 179.856 177.584 -0.023 0.000 1.175 319 A CA 2.313 54.337 52.037 -0.021 0.000 0.628 319 A CB -1.083 17.908 19.000 -0.015 0.000 0.814 319 A HN 0.448 nan 8.150 nan 0.000 0.444 320 T N -0.021 114.522 114.554 -0.018 0.000 2.809 320 T HA -0.031 4.319 4.350 0.000 0.000 0.260 320 T C 1.862 176.548 174.700 -0.024 0.000 1.039 320 T CA 0.989 63.078 62.100 -0.017 0.000 1.141 320 T CB -0.393 68.469 68.868 -0.010 0.000 0.869 320 T HN 0.378 nan 8.240 nan 0.000 0.437 321 L N 0.947 122.155 121.223 -0.025 0.000 2.021 321 L HA -0.259 4.081 4.340 0.000 0.000 0.215 321 L C 2.586 179.419 176.870 -0.062 0.000 1.074 321 L CA 1.876 56.695 54.840 -0.035 0.000 0.760 321 L CB -0.307 41.732 42.059 -0.033 0.000 0.889 321 L HN 0.225 nan 8.230 nan 0.000 0.433 322 K N -0.070 120.288 120.400 -0.069 0.000 2.147 322 K HA -0.258 4.062 4.320 0.000 0.000 0.205 322 K C 2.222 178.774 176.600 -0.080 0.000 1.049 322 K CA 1.636 57.865 56.287 -0.096 0.000 0.936 322 K CB -0.027 32.425 32.500 -0.081 0.000 0.722 322 K HN 0.294 nan 8.250 nan 0.000 0.446 323 K N 0.316 120.685 120.400 -0.052 0.000 2.001 323 K HA -0.105 4.216 4.320 0.000 0.000 0.208 323 K C 1.769 178.347 176.600 -0.037 0.000 1.048 323 K CA 1.522 57.786 56.287 -0.038 0.000 0.932 323 K CB -0.030 32.455 32.500 -0.025 0.000 0.715 323 K HN -0.017 nan 8.250 nan 0.000 0.437 324 V N 2.517 122.410 119.914 -0.035 0.000 2.407 324 V HA -0.247 3.873 4.120 0.000 0.000 0.248 324 V C 2.433 178.505 176.094 -0.037 0.000 1.055 324 V CA 1.489 63.772 62.300 -0.027 0.000 1.049 324 V CB -0.521 31.290 31.823 -0.020 0.000 0.662 324 V HN 0.426 nan 8.190 nan 0.000 0.455 325 L N 0.345 121.526 121.223 -0.069 0.000 1.994 325 L HA -0.187 4.153 4.340 0.000 0.000 0.208 325 L C 2.357 179.174 176.870 -0.089 0.000 1.071 325 L CA 2.099 56.876 54.840 -0.106 0.000 0.745 325 L CB -0.582 41.349 42.059 -0.212 0.000 0.892 325 L HN 0.440 nan 8.230 nan 0.000 0.431 326 N N -0.128 118.521 118.700 -0.086 0.000 2.354 326 N HA -0.140 4.600 4.740 0.000 0.000 0.179 326 N C 1.282 176.785 175.510 -0.012 0.000 1.021 326 N CA 0.935 53.956 53.050 -0.050 0.000 0.887 326 N CB -0.013 38.445 38.487 -0.048 0.000 0.974 326 N HN 0.406 nan 8.380 nan 0.000 0.437 327 D N 0.662 121.054 120.400 -0.014 0.000 2.084 327 D HA -0.093 4.548 4.640 0.000 0.000 0.194 327 D C 1.972 178.279 176.300 0.012 0.000 0.990 327 D CA 1.169 55.169 54.000 0.000 0.000 0.826 327 D CB -0.671 40.127 40.800 -0.003 0.000 0.971 327 D HN 0.247 nan 8.370 nan 0.000 0.453 328 G N 0.869 109.676 108.800 0.011 0.000 2.446 328 G HA2 -0.233 3.727 3.960 0.000 0.000 0.217 328 G HA3 -0.233 3.727 3.960 0.000 0.000 0.217 328 G C 1.618 176.552 174.900 0.057 0.000 1.168 328 G CA 0.428 45.546 45.100 0.031 0.000 0.771 328 G HN 0.151 nan 8.290 nan 0.000 0.551 329 L N 1.338 122.599 121.223 0.063 0.000 2.046 329 L HA 0.072 4.412 4.340 0.000 0.000 0.208 329 L C 3.256 180.176 176.870 0.083 0.000 1.077 329 L CA 1.798 56.701 54.840 0.105 0.000 0.747 329 L CB -0.949 41.169 42.059 0.098 0.000 0.896 329 L HN 0.293 nan 8.230 nan 0.000 0.432 330 A N -1.218 121.633 122.820 0.052 0.000 1.933 330 A HA -0.235 4.086 4.320 0.000 0.000 0.218 330 A C 2.257 179.861 177.584 0.033 0.000 1.175 330 A CA 1.658 53.719 52.037 0.040 0.000 0.628 330 A CB -0.507 18.510 19.000 0.027 0.000 0.814 330 A HN 0.425 nan 8.150 nan 0.000 0.444 331 E N 0.337 120.556 120.200 0.031 0.000 2.038 331 E HA -0.182 4.168 4.350 0.000 0.000 0.195 331 E C 1.736 178.351 176.600 0.025 0.000 1.000 331 E CA 1.733 58.148 56.400 0.025 0.000 0.803 331 E CB -0.417 29.297 29.700 0.024 0.000 0.750 331 E HN 0.602 nan 8.360 nan 0.000 0.448 332 L N -0.517 120.729 121.223 0.038 0.000 2.552 332 L HA 0.209 4.549 4.340 0.000 0.000 0.227 332 L C 1.433 178.308 176.870 0.009 0.000 1.146 332 L CA 1.206 56.059 54.840 0.022 0.000 0.858 332 L CB -0.701 41.378 42.059 0.032 0.000 0.969 332 L HN -0.107 nan 8.230 nan 0.000 0.451 333 E N 0.482 120.698 120.200 0.026 0.000 2.482 333 E HA 0.058 4.408 4.350 0.000 0.000 0.196 333 E C 0.352 176.955 176.600 0.006 0.000 1.047 333 E CA 0.156 56.566 56.400 0.016 0.000 0.869 333 E CB -0.224 29.496 29.700 0.034 0.000 0.836 333 E HN 0.747 nan 8.360 nan 0.000 0.520 334 N N 0.000 118.703 118.700 0.005 0.000 1.763 334 N HA 0.000 4.740 4.740 0.000 0.000 0.220 334 N CA 0.000 53.050 53.050 0.001 0.000 0.885 334 N CB 0.000 38.489 38.487 0.004 0.000 1.341 334 N HN 0.000 nan 8.380 nan 0.000 0.667