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 1ecp_1_C DATA FIRST_RESID 1 DATA SEQUENCE ATPHINAEMG DFADVVLMPG DPLRAKYIAE TFLEDAREVN NVRGMLGFTG DATA SEQUENCE TYKGRKISVM GHGMGIPSCS IYTKELITDF GVKKIIRVGS CGAVLPHVKL DATA SEQUENCE RDVVIGMGAC TDSKVNRIRF KDHDFAAIAD FDMVRNAVDA AKALGIDARV DATA SEQUENCE GNLFSADLFY SPDGEMFDVM EKYGILGVEM EAAGIYGVAA EFGAKALTIC DATA SEQUENCE TVSDHIRTHE QTTAAERQTT FNDMIKIALE SVLLGDK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.649 177.584 0.108 0.000 1.274 1 A CA 0.000 52.139 52.037 0.170 0.000 0.836 1 A CB 0.000 19.077 19.000 0.128 0.000 0.831 2 T N -1.272 113.396 114.554 0.191 0.000 2.930 2 T HA 0.782 5.130 4.350 -0.004 0.000 0.290 2 T C -2.067 172.669 174.700 0.060 0.000 1.052 2 T CA -1.305 60.863 62.100 0.113 0.000 1.017 2 T CB 1.889 70.876 68.868 0.199 0.000 1.137 2 T HN 0.419 nan 8.240 nan 0.000 0.511 3 P HA -0.049 nan 4.420 nan 0.000 0.228 3 P C 0.319 177.390 177.300 -0.382 0.000 1.151 3 P CA 1.214 64.178 63.100 -0.226 0.000 0.770 3 P CB -0.124 31.384 31.700 -0.319 0.000 0.786 4 H N -1.884 117.223 119.070 0.061 0.000 3.233 4 H HA 0.404 4.958 4.556 -0.004 0.000 0.263 4 H C 0.491 175.943 175.328 0.206 0.000 1.168 4 H CA -0.145 55.953 56.048 0.083 0.000 1.159 4 H CB 0.638 30.353 29.762 -0.078 0.000 1.593 4 H HN 0.034 nan 8.280 nan 0.000 0.580 5 I N 2.606 123.350 120.570 0.290 0.000 2.497 5 I HA 0.089 4.257 4.170 -0.004 0.000 0.284 5 I C -0.356 175.899 176.117 0.230 0.000 1.060 5 I CA -0.717 60.742 61.300 0.266 0.000 1.071 5 I CB 1.562 39.733 38.000 0.284 0.000 1.216 5 I HN 0.282 nan 8.210 nan 0.000 0.442 6 N N 5.753 124.532 118.700 0.132 0.000 2.843 6 N HA 0.277 5.015 4.740 -0.004 0.000 0.284 6 N C -0.289 175.270 175.510 0.082 0.000 1.274 6 N CA -0.178 52.931 53.050 0.099 0.000 1.045 6 N CB 0.734 39.247 38.487 0.043 0.000 1.370 6 N HN 0.552 nan 8.380 nan 0.000 0.525 7 A N 0.370 123.289 122.820 0.165 0.000 2.344 7 A HA 0.615 4.933 4.320 -0.004 0.000 0.307 7 A C -0.382 177.439 177.584 0.396 0.000 1.151 7 A CA -0.716 51.392 52.037 0.117 0.000 0.842 7 A CB 1.625 20.517 19.000 -0.181 0.000 1.350 7 A HN 0.387 nan 8.150 nan 0.000 0.459 8 E N -0.249 120.141 120.200 0.317 0.000 2.235 8 E HA 0.400 4.748 4.350 -0.004 0.000 0.265 8 E C -0.889 175.956 176.600 0.410 0.000 0.940 8 E CA -1.121 55.464 56.400 0.308 0.000 0.819 8 E CB 1.789 31.570 29.700 0.135 0.000 1.206 8 E HN 0.612 nan 8.360 nan 0.000 0.409 9 M N 1.482 121.234 119.600 0.253 0.000 2.327 9 M HA 0.135 4.613 4.480 -0.004 0.000 0.353 9 M C 0.701 177.118 176.300 0.194 0.000 1.539 9 M CA 1.292 56.721 55.300 0.216 0.000 1.039 9 M CB -0.604 32.027 32.600 0.052 0.000 1.967 9 M HN 0.748 nan 8.290 nan 0.000 0.459 10 G N 3.343 112.285 108.800 0.237 0.000 2.253 10 G HA2 -0.206 3.752 3.960 -0.004 0.000 0.209 10 G HA3 -0.206 3.752 3.960 -0.004 0.000 0.209 10 G C 0.601 175.563 174.900 0.103 0.000 0.997 10 G CA 0.149 45.335 45.100 0.143 0.000 0.640 10 G HN 0.632 nan 8.290 nan 0.000 0.496 11 D N -0.086 120.371 120.400 0.095 0.000 2.312 11 D HA 0.227 4.865 4.640 -0.004 0.000 0.211 11 D C 0.436 176.565 176.300 -0.285 0.000 0.964 11 D CA 0.593 54.525 54.000 -0.114 0.000 0.877 11 D CB 0.030 40.707 40.800 -0.205 0.000 0.924 11 D HN 0.362 nan 8.370 nan 0.000 0.515 12 F N 0.035 119.990 119.950 0.009 0.000 2.492 12 F HA 0.564 5.089 4.527 -0.003 0.000 0.327 12 F C 0.623 176.447 175.800 0.039 0.000 1.079 12 F CA -1.319 56.674 58.000 -0.012 0.000 0.967 12 F CB 1.298 40.270 39.000 -0.047 0.000 1.169 12 F HN -0.283 nan 8.300 nan 0.000 0.472 13 A N 1.253 124.222 122.820 0.247 0.000 2.272 13 A HA 0.252 4.570 4.320 -0.004 0.000 0.275 13 A C 0.953 178.633 177.584 0.160 0.000 1.096 13 A CA -0.170 51.963 52.037 0.160 0.000 0.822 13 A CB 0.111 19.182 19.000 0.120 0.000 1.088 13 A HN 0.812 nan 8.150 nan 0.000 0.495 14 D N -0.509 119.959 120.400 0.112 0.000 2.371 14 D HA -0.060 4.578 4.640 -0.004 0.000 0.221 14 D C 0.512 176.856 176.300 0.073 0.000 0.986 14 D CA 1.202 55.257 54.000 0.091 0.000 0.899 14 D CB -0.710 40.133 40.800 0.072 0.000 0.902 14 D HN 0.476 nan 8.370 nan 0.000 0.530 15 V N -2.144 117.815 119.914 0.074 0.000 2.588 15 V HA 0.657 4.774 4.120 -0.004 0.000 0.304 15 V C -0.682 175.449 176.094 0.062 0.000 1.042 15 V CA -1.158 61.174 62.300 0.053 0.000 0.877 15 V CB 1.983 33.826 31.823 0.034 0.000 0.996 15 V HN -0.086 nan 8.190 nan 0.000 0.425 16 V N 6.427 126.367 119.914 0.044 0.000 2.577 16 V HA 0.652 4.769 4.120 -0.004 0.000 0.303 16 V C -0.903 175.206 176.094 0.027 0.000 1.042 16 V CA -0.513 61.816 62.300 0.049 0.000 0.872 16 V CB 1.712 33.551 31.823 0.026 0.000 0.998 16 V HN 0.904 nan 8.190 nan 0.000 0.423 17 L N 7.752 128.986 121.223 0.018 0.000 2.292 17 L HA 0.613 4.951 4.340 -0.004 0.000 0.284 17 L C 0.081 176.962 176.870 0.018 0.000 1.065 17 L CA 0.423 55.259 54.840 -0.007 0.000 0.806 17 L CB 1.429 43.453 42.059 -0.059 0.000 1.175 17 L HN 0.606 nan 8.230 nan 0.000 0.431 18 M N 6.335 125.956 119.600 0.034 0.000 2.035 18 M HA 0.393 4.871 4.480 -0.004 0.000 0.286 18 M C -2.538 173.755 176.300 -0.011 0.000 0.907 18 M CA -1.482 53.843 55.300 0.042 0.000 0.935 18 M CB 2.106 34.795 32.600 0.148 0.000 1.557 18 M HN 0.267 nan 8.290 nan 0.000 0.426 19 P HA 0.259 nan 4.420 nan 0.000 0.281 19 P C 0.316 177.321 177.300 -0.492 0.000 1.264 19 P CA -0.229 62.803 63.100 -0.113 0.000 0.824 19 P CB 1.383 33.123 31.700 0.067 0.000 1.092 20 G N 0.044 108.590 108.800 -0.424 0.000 2.408 20 G HA2 -0.102 3.856 3.960 -0.004 0.000 0.215 20 G HA3 -0.102 3.856 3.960 -0.004 0.000 0.215 20 G C 0.314 175.051 174.900 -0.271 0.000 1.156 20 G CA 0.514 45.303 45.100 -0.520 0.000 0.793 20 G HN 0.524 nan 8.290 nan 0.000 0.535 21 D N 0.046 120.347 120.400 -0.164 0.000 2.295 21 D HA 0.316 4.954 4.640 -0.004 0.000 0.248 21 D C -1.411 174.842 176.300 -0.078 0.000 1.154 21 D CA -2.446 51.489 54.000 -0.108 0.000 0.857 21 D CB 1.866 42.602 40.800 -0.108 0.000 1.117 21 D HN -0.087 nan 8.370 nan 0.000 0.468 22 P HA -0.142 nan 4.420 nan 0.000 0.216 22 P C 1.237 178.563 177.300 0.044 0.000 1.150 22 P CA 0.635 63.729 63.100 -0.010 0.000 0.843 22 P CB 0.259 31.954 31.700 -0.007 0.000 0.787 23 L N -1.195 120.037 121.223 0.015 0.000 2.201 23 L HA -0.064 4.274 4.340 -0.004 0.000 0.212 23 L C 2.346 179.236 176.870 0.032 0.000 1.105 23 L CA 1.602 56.457 54.840 0.025 0.000 0.775 23 L CB -1.067 40.983 42.059 -0.014 0.000 0.913 23 L HN -0.072 nan 8.230 nan 0.000 0.440 24 R N -0.946 119.556 120.500 0.002 0.000 2.119 24 R HA 0.023 4.361 4.340 -0.004 0.000 0.222 24 R C 2.281 178.687 176.300 0.177 0.000 1.088 24 R CA 0.972 57.098 56.100 0.043 0.000 0.984 24 R CB -0.384 29.892 30.300 -0.039 0.000 0.884 24 R HN 0.330 nan 8.270 nan 0.000 0.447 25 A N 1.857 124.748 122.820 0.119 0.000 1.883 25 A HA -0.234 4.084 4.320 -0.004 0.000 0.217 25 A C 2.088 179.688 177.584 0.026 0.000 1.186 25 A CA 1.596 53.712 52.037 0.131 0.000 0.624 25 A CB -0.384 18.720 19.000 0.173 0.000 0.822 25 A HN 0.214 nan 8.150 nan 0.000 0.444 26 K N -1.856 118.543 120.400 -0.002 0.000 2.057 26 K HA -0.207 4.111 4.320 -0.004 0.000 0.207 26 K C 1.948 178.405 176.600 -0.238 0.000 1.049 26 K CA 1.713 57.794 56.287 -0.343 0.000 0.931 26 K CB -0.386 32.094 32.500 -0.033 0.000 0.714 26 K HN 0.540 nan 8.250 nan 0.000 0.440 27 Y N 1.558 121.793 120.300 -0.107 0.000 2.145 27 Y HA -0.212 4.336 4.550 -0.004 0.000 0.286 27 Y C 1.777 177.707 175.900 0.050 0.000 1.145 27 Y CA 1.774 59.856 58.100 -0.028 0.000 1.148 27 Y CB -0.171 38.300 38.460 0.018 0.000 0.981 27 Y HN 0.007 nan 8.280 nan 0.000 0.507 28 I N 0.256 120.918 120.570 0.154 0.000 2.127 28 I HA -0.369 3.799 4.170 -0.004 0.000 0.241 28 I C 2.741 178.861 176.117 0.004 0.000 1.075 28 I CA 1.381 62.785 61.300 0.174 0.000 1.334 28 I CB -0.993 37.099 38.000 0.152 0.000 1.040 28 I HN 0.352 nan 8.210 nan 0.000 0.405 29 A N 0.556 123.282 122.820 -0.156 0.000 1.917 29 A HA -0.258 4.060 4.320 -0.004 0.000 0.219 29 A C 2.149 179.591 177.584 -0.237 0.000 1.182 29 A CA 2.032 53.920 52.037 -0.247 0.000 0.633 29 A CB -0.688 17.931 19.000 -0.635 0.000 0.819 29 A HN 0.530 nan 8.150 nan 0.000 0.448 30 E N -1.524 118.488 120.200 -0.313 0.000 2.435 30 E HA -0.022 4.326 4.350 -0.004 0.000 0.195 30 E C 1.362 177.798 176.600 -0.272 0.000 1.029 30 E CA 1.109 57.354 56.400 -0.259 0.000 0.865 30 E CB 0.048 29.599 29.700 -0.249 0.000 0.833 30 E HN 0.629 nan 8.360 nan 0.000 0.510 31 T N -0.788 113.555 114.554 -0.351 0.000 3.026 31 T HA 0.114 4.462 4.350 -0.004 0.000 0.245 31 T C 1.051 175.451 174.700 -0.499 0.000 1.004 31 T CA 0.130 61.926 62.100 -0.506 0.000 1.069 31 T CB 0.110 68.456 68.868 -0.870 0.000 1.005 31 T HN 0.048 nan 8.240 nan 0.000 0.472 32 F N 0.332 120.205 119.950 -0.128 0.000 2.602 32 F HA 0.446 4.971 4.527 -0.003 0.000 0.284 32 F C 0.306 176.158 175.800 0.088 0.000 1.111 32 F CA -0.374 57.625 58.000 -0.001 0.000 1.405 32 F CB 0.169 39.150 39.000 -0.033 0.000 1.121 32 F HN -0.012 nan 8.300 nan 0.000 0.603 33 L N 0.552 121.888 121.223 0.189 0.000 2.379 33 L HA 0.265 4.602 4.340 -0.004 0.000 0.269 33 L C 0.055 176.966 176.870 0.068 0.000 1.084 33 L CA -0.626 54.304 54.840 0.150 0.000 0.802 33 L CB 0.614 42.728 42.059 0.092 0.000 1.175 33 L HN -0.011 nan 8.230 nan 0.000 0.448 34 E N 1.484 121.724 120.200 0.067 0.000 2.191 34 E HA 0.179 4.527 4.350 -0.004 0.000 0.278 34 E C -0.856 175.758 176.600 0.023 0.000 0.972 34 E CA -0.577 55.837 56.400 0.024 0.000 0.804 34 E CB 0.843 30.551 29.700 0.013 0.000 1.110 34 E HN 0.508 nan 8.360 nan 0.000 0.394 35 D N 1.177 121.582 120.400 0.009 0.000 2.697 35 D HA -0.194 4.443 4.640 -0.004 0.000 0.235 35 D C -0.616 175.702 176.300 0.030 0.000 1.167 35 D CA 0.603 54.611 54.000 0.014 0.000 0.656 35 D CB -0.723 40.084 40.800 0.012 0.000 1.025 35 D HN 0.498 nan 8.370 nan 0.000 0.419 36 A N 1.322 124.163 122.820 0.035 0.000 2.454 36 A HA 0.339 4.657 4.320 -0.004 0.000 0.260 36 A C 0.704 178.369 177.584 0.135 0.000 1.106 36 A CA -0.006 52.078 52.037 0.078 0.000 0.780 36 A CB 0.673 19.691 19.000 0.030 0.000 1.044 36 A HN 0.354 nan 8.150 nan 0.000 0.498 37 R N 2.330 122.912 120.500 0.136 0.000 2.562 37 R HA 0.336 4.674 4.340 -0.004 0.000 0.298 37 R C -0.383 175.942 176.300 0.041 0.000 0.961 37 R CA -0.487 55.665 56.100 0.088 0.000 0.881 37 R CB 1.051 31.349 30.300 -0.003 0.000 1.159 37 R HN 0.878 nan 8.270 nan 0.000 0.450 38 E N 2.574 122.732 120.200 -0.070 0.000 2.376 38 E HA 0.066 4.414 4.350 -0.004 0.000 0.266 38 E C -0.316 176.056 176.600 -0.380 0.000 1.009 38 E CA -0.117 55.985 56.400 -0.496 0.000 0.902 38 E CB 1.045 30.482 29.700 -0.438 0.000 0.972 38 E HN 0.463 nan 8.360 nan 0.000 0.439 39 V N 3.967 123.589 119.914 -0.486 0.000 3.502 39 V HA 0.200 4.318 4.120 -0.004 0.000 0.288 39 V C 0.033 175.906 176.094 -0.368 0.000 1.461 39 V CA -0.148 61.887 62.300 -0.442 0.000 1.029 39 V CB -0.013 31.397 31.823 -0.689 0.000 0.843 39 V HN 0.680 nan 8.190 nan 0.000 0.438 40 N N 0.742 119.240 118.700 -0.337 0.000 2.367 40 N HA 0.327 5.065 4.740 -0.004 0.000 0.278 40 N C -0.559 174.842 175.510 -0.182 0.000 1.117 40 N CA 0.221 53.162 53.050 -0.181 0.000 0.867 40 N CB 1.676 40.121 38.487 -0.070 0.000 1.649 40 N HN 0.364 nan 8.380 nan 0.000 0.479 41 N N 0.068 118.714 118.700 -0.089 0.000 1.926 41 N HA 0.001 4.739 4.740 -0.004 0.000 0.221 41 N C 1.226 176.733 175.510 -0.005 0.000 1.410 41 N CA -0.089 52.921 53.050 -0.065 0.000 0.711 41 N CB 0.269 38.704 38.487 -0.086 0.000 1.126 41 N HN 0.223 nan 8.380 nan 0.000 0.546 42 V N 0.752 120.684 119.914 0.030 0.000 2.223 42 V HA -0.283 3.835 4.120 -0.004 0.000 0.253 42 V C 1.290 177.424 176.094 0.066 0.000 1.061 42 V CA 1.467 63.802 62.300 0.057 0.000 1.035 42 V CB -0.733 31.148 31.823 0.096 0.000 0.653 42 V HN 0.285 nan 8.190 nan 0.000 0.454 43 R N 1.025 121.587 120.500 0.103 0.000 2.831 43 R HA 0.468 4.806 4.340 -0.004 0.000 0.337 43 R C 1.354 177.696 176.300 0.072 0.000 1.200 43 R CA 0.493 56.653 56.100 0.099 0.000 1.088 43 R CB 0.229 30.622 30.300 0.156 0.000 1.397 43 R HN 0.949 nan 8.270 nan 0.000 0.581 44 G N 1.023 109.848 108.800 0.041 0.000 2.189 44 G HA2 -0.333 3.624 3.960 -0.004 0.000 0.267 44 G HA3 -0.333 3.624 3.960 -0.004 0.000 0.267 44 G C 0.294 175.199 174.900 0.008 0.000 0.975 44 G CA 0.256 45.369 45.100 0.022 0.000 0.644 44 G HN 0.326 nan 8.290 nan 0.000 0.537 45 M N 2.096 121.699 119.600 0.005 0.000 3.237 45 M HA 0.483 4.961 4.480 -0.004 0.000 0.266 45 M C 0.802 177.045 176.300 -0.095 0.000 1.456 45 M CA -0.884 54.372 55.300 -0.073 0.000 1.593 45 M CB -0.741 31.775 32.600 -0.141 0.000 1.129 45 M HN 0.191 nan 8.290 nan 0.000 0.547 46 L N 2.372 123.563 121.223 -0.054 0.000 2.540 46 L HA 0.270 4.608 4.340 -0.004 0.000 0.276 46 L C 0.941 177.762 176.870 -0.083 0.000 1.212 46 L CA -0.094 54.696 54.840 -0.084 0.000 0.893 46 L CB -0.323 41.797 42.059 0.101 0.000 1.138 46 L HN 0.699 nan 8.230 nan 0.000 0.491 47 G N 3.068 111.695 108.800 -0.287 0.000 2.542 47 G HA2 0.726 4.684 3.960 -0.004 0.000 0.311 47 G HA3 0.726 4.684 3.960 -0.004 0.000 0.311 47 G C -1.420 173.203 174.900 -0.462 0.000 1.298 47 G CA -0.326 44.690 45.100 -0.140 0.000 0.973 47 G HN 0.304 nan 8.290 nan 0.000 0.487 48 F N -0.183 119.734 119.950 -0.055 0.000 2.588 48 F HA 0.646 5.170 4.527 -0.004 0.000 0.310 48 F C 0.216 175.958 175.800 -0.096 0.000 1.082 48 F CA -0.715 57.232 58.000 -0.088 0.000 0.929 48 F CB 3.046 42.025 39.000 -0.036 0.000 1.254 48 F HN 0.331 nan 8.300 nan 0.000 0.455 49 T N 1.167 115.755 114.554 0.056 0.000 2.848 49 T HA 0.766 5.114 4.350 -0.004 0.000 0.285 49 T C -0.109 174.622 174.700 0.053 0.000 0.995 49 T CA -0.736 61.370 62.100 0.011 0.000 0.970 49 T CB 1.704 70.506 68.868 -0.110 0.000 0.976 49 T HN 0.953 nan 8.240 nan 0.000 0.441 50 G N 1.408 110.247 108.800 0.065 0.000 2.815 50 G HA2 0.703 4.661 3.960 -0.004 0.000 0.305 50 G HA3 0.703 4.661 3.960 -0.004 0.000 0.305 50 G C -1.203 173.741 174.900 0.075 0.000 1.277 50 G CA -0.533 44.606 45.100 0.065 0.000 0.795 50 G HN 0.654 nan 8.290 nan 0.000 0.528 51 T N -0.602 114.002 114.554 0.084 0.000 2.908 51 T HA 0.612 4.960 4.350 -0.004 0.000 0.290 51 T C -1.942 172.861 174.700 0.172 0.000 1.034 51 T CA -0.132 62.028 62.100 0.099 0.000 1.010 51 T CB 1.844 70.743 68.868 0.053 0.000 1.068 51 T HN 0.547 nan 8.240 nan 0.000 0.481 52 Y N 1.741 122.053 120.300 0.021 0.000 2.287 52 Y HA 0.307 4.855 4.550 -0.004 0.000 0.325 52 Y C -0.021 175.889 175.900 0.018 0.000 1.139 52 Y CA -0.863 57.252 58.100 0.025 0.000 1.167 52 Y CB 0.608 39.085 38.460 0.027 0.000 1.158 52 Y HN 0.747 nan 8.280 nan 0.000 0.434 53 K N 4.536 124.716 120.400 -0.365 0.000 3.035 53 K HA -0.263 4.055 4.320 -0.004 0.000 0.262 53 K C 1.018 177.572 176.600 -0.076 0.000 1.024 53 K CA 1.158 57.291 56.287 -0.256 0.000 0.748 53 K CB -1.551 30.763 32.500 -0.311 0.000 1.247 53 K HN 1.430 nan 8.250 nan 0.000 0.482 54 G N -0.117 108.660 108.800 -0.037 0.000 2.320 54 G HA2 -0.355 3.602 3.960 -0.004 0.000 0.242 54 G HA3 -0.355 3.602 3.960 -0.004 0.000 0.242 54 G C 0.151 175.073 174.900 0.036 0.000 1.033 54 G CA 0.350 45.451 45.100 0.001 0.000 0.620 54 G HN 0.262 nan 8.290 nan 0.000 0.517 55 R N 1.082 121.623 120.500 0.068 0.000 2.401 55 R HA 0.356 4.694 4.340 -0.004 0.000 0.299 55 R C 0.314 176.677 176.300 0.105 0.000 1.064 55 R CA -0.287 55.870 56.100 0.095 0.000 1.000 55 R CB 0.899 31.282 30.300 0.139 0.000 0.973 55 R HN 0.281 nan 8.270 nan 0.000 0.438 56 K N 4.213 124.661 120.400 0.079 0.000 2.349 56 K HA 0.234 4.552 4.320 -0.004 0.000 0.289 56 K C -0.525 176.124 176.600 0.081 0.000 1.064 56 K CA 0.186 56.518 56.287 0.075 0.000 0.947 56 K CB 0.166 32.703 32.500 0.062 0.000 1.007 56 K HN 0.473 nan 8.250 nan 0.000 0.478 57 I N 2.859 123.479 120.570 0.085 0.000 2.582 57 I HA 0.248 4.415 4.170 -0.004 0.000 0.292 57 I C -0.543 175.624 176.117 0.083 0.000 1.066 57 I CA -0.610 60.733 61.300 0.071 0.000 1.053 57 I CB 2.433 40.459 38.000 0.042 0.000 1.241 57 I HN 0.527 nan 8.210 nan 0.000 0.421 58 S N 4.060 119.824 115.700 0.106 0.000 2.593 58 S HA 0.772 5.240 4.470 -0.004 0.000 0.297 58 S C -0.713 173.971 174.600 0.140 0.000 1.112 58 S CA -0.618 57.677 58.200 0.157 0.000 1.043 58 S CB 2.227 65.611 63.200 0.306 0.000 1.054 58 S HN 0.294 nan 8.310 nan 0.000 0.516 59 V N 3.066 123.085 119.914 0.176 0.000 2.760 59 V HA 0.667 4.785 4.120 -0.004 0.000 0.309 59 V C -0.596 175.617 176.094 0.198 0.000 1.077 59 V CA -0.523 61.865 62.300 0.147 0.000 0.910 59 V CB 1.732 33.625 31.823 0.116 0.000 1.008 59 V HN 0.930 nan 8.190 nan 0.000 0.424 60 M N 2.609 122.279 119.600 0.116 0.000 2.426 60 M HA 0.653 5.131 4.480 -0.004 0.000 0.289 60 M C -0.125 176.139 176.300 -0.060 0.000 1.168 60 M CA -0.248 55.087 55.300 0.058 0.000 0.933 60 M CB 2.100 34.735 32.600 0.059 0.000 1.750 60 M HN 0.865 nan 8.290 nan 0.000 0.494 61 G N 0.917 109.642 108.800 -0.125 0.000 2.569 61 G HA2 0.355 4.313 3.960 -0.004 0.000 0.249 61 G HA3 0.355 4.313 3.960 -0.004 0.000 0.249 61 G C -0.184 174.529 174.900 -0.311 0.000 1.216 61 G CA 0.003 44.963 45.100 -0.233 0.000 0.845 61 G HN 1.011 nan 8.290 nan 0.000 0.568 62 H N -1.181 117.805 119.070 -0.139 0.000 2.893 62 H HA 0.451 5.005 4.556 -0.003 0.000 0.270 62 H C 1.107 176.467 175.328 0.054 0.000 1.095 62 H CA -0.180 55.820 56.048 -0.081 0.000 1.186 62 H CB -0.190 29.576 29.762 0.006 0.000 1.562 62 H HN 1.279 nan 8.280 nan 0.000 0.536 63 G N 0.877 109.769 108.800 0.152 0.000 2.741 63 G HA2 -0.223 3.734 3.960 -0.004 0.000 0.222 63 G HA3 -0.223 3.734 3.960 -0.004 0.000 0.222 63 G C -0.465 174.577 174.900 0.237 0.000 1.364 63 G CA -0.242 44.965 45.100 0.179 0.000 0.866 63 G HN 0.372 nan 8.290 nan 0.000 0.555 64 M N 1.013 120.686 119.600 0.123 0.000 2.300 64 M HA 0.571 5.049 4.480 -0.004 0.000 0.348 64 M C 0.702 177.033 176.300 0.050 0.000 1.151 64 M CA 0.495 55.841 55.300 0.077 0.000 1.046 64 M CB 1.192 33.796 32.600 0.006 0.000 1.647 64 M HN 2.588 nan 8.290 nan 0.000 0.451 65 G N 1.852 110.666 108.800 0.024 0.000 2.690 65 G HA2 -0.149 3.809 3.960 -0.004 0.000 0.686 65 G HA3 -0.149 3.809 3.960 -0.004 0.000 0.686 65 G C 0.116 174.990 174.900 -0.044 0.000 1.277 65 G CA -0.826 44.270 45.100 -0.006 0.000 0.799 65 G HN 0.801 nan 8.290 nan 0.000 0.613 66 I N 1.205 121.738 120.570 -0.061 0.000 2.163 66 I HA -0.112 4.056 4.170 -0.004 0.000 0.243 66 I C 0.177 176.254 176.117 -0.066 0.000 1.085 66 I CA 1.969 63.219 61.300 -0.083 0.000 1.347 66 I CB -0.739 37.212 38.000 -0.082 0.000 1.044 66 I HN 0.443 nan 8.210 nan 0.000 0.408 67 P HA -0.143 nan 4.420 nan 0.000 0.217 67 P C 1.846 179.100 177.300 -0.077 0.000 1.150 67 P CA 1.364 64.430 63.100 -0.056 0.000 0.832 67 P CB 0.075 31.750 31.700 -0.041 0.000 0.787 68 S N -0.597 115.077 115.700 -0.043 0.000 2.335 68 S HA -0.163 4.305 4.470 -0.004 0.000 0.217 68 S C 2.158 176.775 174.600 0.027 0.000 1.032 68 S CA 1.598 59.786 58.200 -0.020 0.000 0.985 68 S CB -1.325 61.923 63.200 0.080 0.000 0.896 68 S HN 0.361 nan 8.310 nan 0.000 0.445 69 C N 1.275 120.606 119.300 0.051 0.000 2.419 69 C HA 0.077 4.534 4.460 -0.004 0.000 0.281 69 C C 2.728 177.722 174.990 0.006 0.000 1.336 69 C CA 0.911 59.959 59.018 0.051 0.000 1.770 69 C CB -1.842 25.745 27.740 -0.256 0.000 1.929 69 C HN 0.487 nan 8.230 nan 0.000 0.509 70 S N 1.477 117.148 115.700 -0.050 0.000 2.382 70 S HA -0.028 4.439 4.470 -0.004 0.000 0.228 70 S C 1.722 176.283 174.600 -0.065 0.000 1.027 70 S CA 1.798 59.972 58.200 -0.043 0.000 0.991 70 S CB -0.390 62.784 63.200 -0.043 0.000 0.823 70 S HN 0.724 nan 8.310 nan 0.000 0.469 71 I N 0.078 120.548 120.570 -0.168 0.000 2.142 71 I HA -0.213 3.955 4.170 -0.004 0.000 0.240 71 I C 2.069 178.036 176.117 -0.251 0.000 1.078 71 I CA 1.463 62.583 61.300 -0.301 0.000 1.343 71 I CB -0.460 37.167 38.000 -0.623 0.000 1.046 71 I HN 0.262 nan 8.210 nan 0.000 0.405 72 Y N 1.083 121.324 120.300 -0.098 0.000 2.145 72 Y HA -0.240 4.307 4.550 -0.004 0.000 0.286 72 Y C 2.934 178.793 175.900 -0.069 0.000 1.145 72 Y CA 1.713 59.775 58.100 -0.063 0.000 1.148 72 Y CB -1.405 37.036 38.460 -0.031 0.000 0.981 72 Y HN 0.116 nan 8.280 nan 0.000 0.507 73 T N 0.159 114.773 114.554 0.099 0.000 2.684 73 T HA -0.256 4.091 4.350 -0.004 0.000 0.267 73 T C 1.899 176.587 174.700 -0.020 0.000 1.036 73 T CA 2.000 64.121 62.100 0.035 0.000 1.148 73 T CB -0.302 68.588 68.868 0.036 0.000 0.863 73 T HN 0.214 nan 8.240 nan 0.000 0.436 74 K N 1.739 122.105 120.400 -0.058 0.000 2.026 74 K HA -0.102 4.216 4.320 -0.004 0.000 0.208 74 K C 2.022 178.462 176.600 -0.267 0.000 1.048 74 K CA 1.755 57.905 56.287 -0.228 0.000 0.929 74 K CB -0.421 31.962 32.500 -0.195 0.000 0.713 74 K HN 0.398 nan 8.250 nan 0.000 0.439 75 E N 0.422 120.552 120.200 -0.118 0.000 2.077 75 E HA -0.140 4.208 4.350 -0.004 0.000 0.193 75 E C 2.105 178.735 176.600 0.050 0.000 0.989 75 E CA 1.440 57.821 56.400 -0.032 0.000 0.800 75 E CB -0.221 29.538 29.700 0.099 0.000 0.746 75 E HN 0.291 nan 8.360 nan 0.000 0.452 76 L N 0.698 121.944 121.223 0.038 0.000 2.083 76 L HA -0.200 4.138 4.340 -0.004 0.000 0.209 76 L C 2.359 179.234 176.870 0.008 0.000 1.083 76 L CA 0.929 55.773 54.840 0.005 0.000 0.752 76 L CB -0.327 41.626 42.059 -0.176 0.000 0.899 76 L HN 0.168 nan 8.230 nan 0.000 0.433 77 I N -0.968 119.568 120.570 -0.057 0.000 2.188 77 I HA -0.208 3.960 4.170 -0.004 0.000 0.237 77 I C 2.464 178.521 176.117 -0.100 0.000 1.073 77 I CA 1.524 62.788 61.300 -0.061 0.000 1.359 77 I CB -0.629 37.330 38.000 -0.069 0.000 1.083 77 I HN 0.150 nan 8.210 nan 0.000 0.412 78 T N 0.034 114.455 114.554 -0.222 0.000 2.821 78 T HA -0.120 4.228 4.350 -0.004 0.000 0.267 78 T C 1.236 175.818 174.700 -0.197 0.000 1.046 78 T CA 1.363 63.329 62.100 -0.225 0.000 1.139 78 T CB -0.190 68.457 68.868 -0.367 0.000 0.871 78 T HN 0.305 nan 8.240 nan 0.000 0.454 79 D N -0.330 119.922 120.400 -0.247 0.000 2.388 79 D HA 0.153 4.790 4.640 -0.004 0.000 0.208 79 D C 0.683 176.575 176.300 -0.680 0.000 1.035 79 D CA 0.407 54.130 54.000 -0.463 0.000 0.875 79 D CB 0.116 40.559 40.800 -0.595 0.000 0.984 79 D HN 0.404 nan 8.370 nan 0.000 0.508 80 F N -0.072 119.860 119.950 -0.030 0.000 2.688 80 F HA 0.328 4.853 4.527 -0.004 0.000 0.310 80 F C 1.630 177.446 175.800 0.027 0.000 1.098 80 F CA -0.232 57.784 58.000 0.027 0.000 1.228 80 F CB 0.790 39.809 39.000 0.032 0.000 1.042 80 F HN -0.046 nan 8.300 nan 0.000 0.557 81 G N 0.980 109.831 108.800 0.085 0.000 2.168 81 G HA2 -0.298 3.659 3.960 -0.004 0.000 0.257 81 G HA3 -0.298 3.659 3.960 -0.004 0.000 0.257 81 G C 0.269 175.217 174.900 0.079 0.000 0.997 81 G CA 0.248 45.390 45.100 0.070 0.000 0.708 81 G HN 0.166 nan 8.290 nan 0.000 0.520 82 V N 0.629 120.588 119.914 0.075 0.000 2.617 82 V HA 0.126 4.243 4.120 -0.004 0.000 0.304 82 V C 1.554 177.677 176.094 0.047 0.000 1.040 82 V CA 0.850 63.182 62.300 0.054 0.000 1.149 82 V CB 1.250 33.075 31.823 0.003 0.000 0.914 82 V HN 0.305 nan 8.190 nan 0.000 0.487 83 K N 3.219 123.650 120.400 0.052 0.000 2.262 83 K HA 0.239 4.557 4.320 -0.004 0.000 0.200 83 K C 0.362 176.992 176.600 0.049 0.000 1.058 83 K CA 0.740 57.057 56.287 0.050 0.000 0.974 83 K CB 0.320 32.849 32.500 0.049 0.000 0.910 83 K HN 0.529 nan 8.250 nan 0.000 0.484 84 K N 0.956 121.382 120.400 0.044 0.000 2.324 84 K HA 0.460 4.778 4.320 -0.004 0.000 0.253 84 K C -0.913 175.711 176.600 0.040 0.000 0.932 84 K CA -0.655 55.657 56.287 0.041 0.000 0.799 84 K CB 2.036 34.554 32.500 0.031 0.000 1.154 84 K HN -0.175 nan 8.250 nan 0.000 0.425 85 I N 3.431 124.031 120.570 0.049 0.000 2.436 85 I HA 0.383 4.551 4.170 -0.004 0.000 0.289 85 I C -0.608 175.542 176.117 0.056 0.000 1.010 85 I CA -0.349 60.980 61.300 0.048 0.000 1.098 85 I CB 1.546 39.580 38.000 0.056 0.000 1.266 85 I HN 0.437 nan 8.210 nan 0.000 0.434 86 I N 5.706 126.298 120.570 0.038 0.000 2.411 86 I HA 0.415 4.583 4.170 -0.004 0.000 0.284 86 I C -0.016 176.122 176.117 0.034 0.000 1.012 86 I CA -0.696 60.621 61.300 0.030 0.000 1.119 86 I CB 1.340 39.333 38.000 -0.011 0.000 1.261 86 I HN 0.564 nan 8.210 nan 0.000 0.448 87 R N 6.808 127.340 120.500 0.053 0.000 2.265 87 R HA 0.530 4.868 4.340 -0.004 0.000 0.314 87 R C -0.974 175.356 176.300 0.050 0.000 1.053 87 R CA -0.383 55.766 56.100 0.081 0.000 0.931 87 R CB 1.175 31.517 30.300 0.069 0.000 1.024 87 R HN 0.510 nan 8.270 nan 0.000 0.457 88 V N 1.845 121.787 119.914 0.046 0.000 2.417 88 V HA 0.967 5.085 4.120 -0.004 0.000 0.291 88 V C 0.025 176.168 176.094 0.082 0.000 1.024 88 V CA -0.020 62.281 62.300 0.003 0.000 0.861 88 V CB 1.179 32.937 31.823 -0.108 0.000 0.985 88 V HN 0.964 nan 8.190 nan 0.000 0.436 89 G N 3.291 112.144 108.800 0.088 0.000 2.570 89 G HA2 0.737 4.694 3.960 -0.004 0.000 0.310 89 G HA3 0.737 4.694 3.960 -0.004 0.000 0.310 89 G C -0.864 174.101 174.900 0.109 0.000 1.266 89 G CA -0.088 45.088 45.100 0.127 0.000 0.825 89 G HN 1.458 nan 8.290 nan 0.000 0.483 90 S N -2.009 113.748 115.700 0.095 0.000 2.638 90 S HA 0.826 5.293 4.470 -0.004 0.000 0.302 90 S C -0.151 174.489 174.600 0.068 0.000 1.096 90 S CA -0.233 58.013 58.200 0.076 0.000 0.953 90 S CB 1.156 64.400 63.200 0.073 0.000 1.107 90 S HN 2.081 nan 8.310 nan 0.000 0.503 91 C N -0.947 118.383 119.300 0.051 0.000 3.241 91 C HA 0.986 5.444 4.460 -0.004 0.000 0.312 91 C C 0.366 175.367 174.990 0.018 0.000 1.350 91 C CA -0.518 58.531 59.018 0.051 0.000 1.415 91 C CB 0.735 28.500 27.740 0.043 0.000 1.770 91 C HN 1.221 nan 8.230 nan 0.000 0.466 92 G N 0.357 109.165 108.800 0.012 0.000 2.348 92 G HA2 0.715 4.673 3.960 -0.004 0.000 0.312 92 G HA3 0.715 4.673 3.960 -0.004 0.000 0.312 92 G C -0.283 174.535 174.900 -0.136 0.000 1.126 92 G CA 0.035 45.099 45.100 -0.059 0.000 0.865 92 G HN 1.645 nan 8.290 nan 0.000 0.474 93 A N 1.328 123.968 122.820 -0.301 0.000 2.301 93 A HA 0.583 4.901 4.320 -0.004 0.000 0.312 93 A C 1.122 178.386 177.584 -0.533 0.000 1.182 93 A CA -0.130 51.638 52.037 -0.449 0.000 0.826 93 A CB 1.516 20.133 19.000 -0.638 0.000 1.134 93 A HN 1.551 nan 8.150 nan 0.000 0.501 94 V N 1.296 121.047 119.914 -0.272 0.000 3.263 94 V HA 0.306 4.424 4.120 -0.004 0.000 0.248 94 V C 0.617 176.714 176.094 0.005 0.000 1.145 94 V CA 0.325 62.553 62.300 -0.121 0.000 1.107 94 V CB -1.150 30.655 31.823 -0.030 0.000 0.797 94 V HN 0.574 nan 8.190 nan 0.000 0.467 95 L N 2.623 123.824 121.223 -0.037 0.000 2.380 95 L HA 0.288 4.626 4.340 -0.004 0.000 0.273 95 L C -0.745 176.204 176.870 0.131 0.000 1.138 95 L CA -1.366 53.490 54.840 0.027 0.000 0.832 95 L CB 0.939 42.946 42.059 -0.086 0.000 1.124 95 L HN 0.078 nan 8.230 nan 0.000 0.454 96 P HA -0.216 nan 4.420 nan 0.000 0.215 96 P C 1.067 178.452 177.300 0.141 0.000 1.153 96 P CA 1.785 64.951 63.100 0.111 0.000 0.853 96 P CB -0.147 31.595 31.700 0.070 0.000 0.788 97 H N -1.682 117.428 119.070 0.066 0.000 2.547 97 H HA 0.212 4.766 4.556 -0.004 0.000 0.272 97 H C 0.311 175.684 175.328 0.074 0.000 0.989 97 H CA -0.274 55.805 56.048 0.052 0.000 1.214 97 H CB -0.953 28.826 29.762 0.028 0.000 1.389 97 H HN -0.154 nan 8.280 nan 0.000 0.577 98 V N 3.461 123.207 119.914 -0.279 0.000 2.432 98 V HA 0.137 4.254 4.120 -0.004 0.000 0.271 98 V C 0.241 176.345 176.094 0.017 0.000 1.046 98 V CA -0.590 61.582 62.300 -0.213 0.000 0.945 98 V CB 0.783 32.428 31.823 -0.297 0.000 0.992 98 V HN 0.521 nan 8.190 nan 0.000 0.471 99 K N 4.810 125.225 120.400 0.025 0.000 2.258 99 K HA 0.678 4.996 4.320 -0.004 0.000 0.236 99 K C -0.858 175.771 176.600 0.049 0.000 1.008 99 K CA -1.074 55.266 56.287 0.088 0.000 0.869 99 K CB 1.238 33.776 32.500 0.063 0.000 1.171 99 K HN 0.168 nan 8.250 nan 0.000 0.447 100 L N 1.815 123.081 121.223 0.072 0.000 2.492 100 L HA 0.019 4.356 4.340 -0.004 0.000 0.280 100 L C 1.154 178.042 176.870 0.029 0.000 1.240 100 L CA 0.850 55.715 54.840 0.042 0.000 0.831 100 L CB -0.670 41.419 42.059 0.049 0.000 1.100 100 L HN 0.823 nan 8.230 nan 0.000 0.505 101 R N -1.327 119.188 120.500 0.025 0.000 3.994 101 R HA -0.170 4.168 4.340 -0.004 0.000 0.403 101 R C -0.424 175.888 176.300 0.018 0.000 1.126 101 R CA 0.752 56.867 56.100 0.026 0.000 1.143 101 R CB -1.349 28.969 30.300 0.030 0.000 1.695 101 R HN 0.651 nan 8.270 nan 0.000 0.555 102 D N 0.554 120.959 120.400 0.009 0.000 2.341 102 D HA 0.260 4.898 4.640 -0.004 0.000 0.245 102 D C 0.017 176.317 176.300 0.000 0.000 1.106 102 D CA -0.066 53.936 54.000 0.002 0.000 0.905 102 D CB 1.221 42.014 40.800 -0.011 0.000 1.202 102 D HN -0.152 nan 8.370 nan 0.000 0.426 103 V N 2.777 122.691 119.914 0.001 0.000 2.383 103 V HA 0.238 4.356 4.120 -0.004 0.000 0.275 103 V C 0.150 176.244 176.094 -0.001 0.000 1.036 103 V CA -0.615 61.683 62.300 -0.003 0.000 0.889 103 V CB 1.575 33.393 31.823 -0.009 0.000 0.985 103 V HN 0.218 nan 8.190 nan 0.000 0.459 104 V N 6.355 126.270 119.914 0.003 0.000 2.384 104 V HA 0.460 4.578 4.120 -0.004 0.000 0.287 104 V C -0.172 175.935 176.094 0.021 0.000 1.020 104 V CA -0.566 61.741 62.300 0.011 0.000 0.850 104 V CB 1.763 33.593 31.823 0.011 0.000 0.987 104 V HN 0.579 nan 8.190 nan 0.000 0.436 105 I N 4.207 124.792 120.570 0.026 0.000 2.307 105 I HA 0.327 4.495 4.170 -0.004 0.000 0.289 105 I C 1.099 177.252 176.117 0.061 0.000 1.021 105 I CA -0.033 61.287 61.300 0.034 0.000 1.224 105 I CB 1.124 39.133 38.000 0.015 0.000 1.376 105 I HN 0.718 nan 8.210 nan 0.000 0.470 106 G N 5.994 114.853 108.800 0.099 0.000 2.605 106 G HA2 0.171 4.129 3.960 -0.004 0.000 0.301 106 G HA3 0.171 4.129 3.960 -0.004 0.000 0.301 106 G C 0.897 175.889 174.900 0.154 0.000 0.881 106 G CA -0.350 44.840 45.100 0.151 0.000 1.553 106 G HN 0.736 nan 8.290 nan 0.000 0.483 107 M N 2.516 122.161 119.600 0.075 0.000 2.254 107 M HA 0.152 4.630 4.480 -0.004 0.000 0.265 107 M C 1.150 177.424 176.300 -0.043 0.000 1.066 107 M CA 1.407 56.710 55.300 0.005 0.000 1.123 107 M CB 0.232 32.845 32.600 0.021 0.000 1.388 107 M HN 0.460 nan 8.290 nan 0.000 0.425 108 G N -0.600 108.230 108.800 0.050 0.000 2.680 108 G HA2 0.717 4.675 3.960 -0.004 0.000 0.290 108 G HA3 0.717 4.675 3.960 -0.004 0.000 0.290 108 G C -2.068 172.939 174.900 0.177 0.000 1.355 108 G CA -0.362 44.771 45.100 0.057 0.000 0.903 108 G HN 0.327 nan 8.290 nan 0.000 0.474 109 A N -0.498 122.421 122.820 0.166 0.000 2.442 109 A HA 0.592 4.909 4.320 -0.004 0.000 0.284 109 A C -0.311 177.278 177.584 0.009 0.000 1.058 109 A CA -0.507 51.592 52.037 0.104 0.000 0.738 109 A CB 0.495 19.543 19.000 0.081 0.000 1.242 109 A HN 1.003 nan 8.150 nan 0.000 0.421 110 C N 0.830 120.122 119.300 -0.015 0.000 2.520 110 C HA 0.947 5.405 4.460 -0.004 0.000 0.376 110 C C 0.994 175.708 174.990 -0.459 0.000 1.268 110 C CA -0.003 58.968 59.018 -0.078 0.000 2.414 110 C CB 1.122 28.975 27.740 0.188 0.000 2.521 110 C HN 0.978 nan 8.230 nan 0.000 0.618 111 T N -0.290 113.967 114.554 -0.494 0.000 2.830 111 T HA 0.361 4.708 4.350 -0.004 0.000 0.322 111 T C -0.900 173.580 174.700 -0.367 0.000 1.501 111 T CA -0.381 61.318 62.100 -0.668 0.000 1.036 111 T CB 1.207 69.869 68.868 -0.344 0.000 1.379 111 T HN 0.777 nan 8.240 nan 0.000 0.493 112 D N 0.853 121.076 120.400 -0.295 0.000 2.462 112 D HA 0.274 4.912 4.640 -0.004 0.000 0.221 112 D C 0.539 176.811 176.300 -0.047 0.000 1.173 112 D CA -0.235 53.735 54.000 -0.049 0.000 0.831 112 D CB 0.348 41.207 40.800 0.099 0.000 1.001 112 D HN 0.287 nan 8.370 nan 0.000 0.499 113 S N 0.088 115.736 115.700 -0.087 0.000 2.586 113 S HA 0.268 4.736 4.470 -0.004 0.000 0.274 113 S C 0.711 175.289 174.600 -0.036 0.000 1.281 113 S CA -0.650 57.517 58.200 -0.055 0.000 1.035 113 S CB 1.580 64.737 63.200 -0.072 0.000 0.962 113 S HN 0.105 nan 8.310 nan 0.000 0.512 114 K N 2.728 123.114 120.400 -0.023 0.000 2.404 114 K HA 0.107 4.425 4.320 -0.004 0.000 0.194 114 K C 1.588 178.177 176.600 -0.019 0.000 1.023 114 K CA 0.505 56.783 56.287 -0.015 0.000 1.094 114 K CB -0.198 32.295 32.500 -0.011 0.000 0.841 114 K HN 0.648 nan 8.250 nan 0.000 0.523 115 V N -1.828 118.069 119.914 -0.029 0.000 2.407 115 V HA -0.261 3.856 4.120 -0.004 0.000 0.248 115 V C 1.566 177.633 176.094 -0.045 0.000 1.055 115 V CA 1.907 64.184 62.300 -0.038 0.000 1.049 115 V CB -0.711 31.085 31.823 -0.045 0.000 0.662 115 V HN 0.360 nan 8.190 nan 0.000 0.455 116 N N 0.145 118.828 118.700 -0.028 0.000 2.188 116 N HA -0.088 4.650 4.740 -0.004 0.000 0.184 116 N C 2.123 177.648 175.510 0.025 0.000 1.018 116 N CA 1.197 54.232 53.050 -0.026 0.000 0.858 116 N CB -0.080 38.448 38.487 0.067 0.000 0.989 116 N HN 0.504 nan 8.380 nan 0.000 0.426 117 R N 0.594 121.119 120.500 0.040 0.000 2.092 117 R HA -0.015 4.322 4.340 -0.004 0.000 0.231 117 R C 2.093 178.399 176.300 0.011 0.000 1.119 117 R CA 0.777 56.907 56.100 0.051 0.000 0.970 117 R CB -0.222 30.092 30.300 0.023 0.000 0.864 117 R HN 0.303 nan 8.270 nan 0.000 0.440 118 I N 0.459 121.021 120.570 -0.013 0.000 2.286 118 I HA -0.275 3.893 4.170 -0.004 0.000 0.248 118 I C 2.349 178.445 176.117 -0.035 0.000 1.115 118 I CA 1.423 62.705 61.300 -0.031 0.000 1.392 118 I CB -0.174 37.806 38.000 -0.034 0.000 1.065 118 I HN 0.151 nan 8.210 nan 0.000 0.418 119 R N -0.168 120.310 120.500 -0.036 0.000 2.062 119 R HA -0.048 4.290 4.340 -0.004 0.000 0.226 119 R C 1.121 177.451 176.300 0.051 0.000 1.125 119 R CA 0.962 57.032 56.100 -0.050 0.000 0.966 119 R CB -0.153 30.055 30.300 -0.155 0.000 0.861 119 R HN 0.101 nan 8.270 nan 0.000 0.433 120 F N 2.251 122.124 119.950 -0.128 0.000 2.949 120 F HA 0.198 4.721 4.527 -0.006 0.000 0.291 120 F C 0.329 176.109 175.800 -0.033 0.000 1.214 120 F CA -0.574 57.400 58.000 -0.044 0.000 1.381 120 F CB -0.547 38.482 39.000 0.049 0.000 1.066 120 F HN -0.091 nan 8.300 nan 0.000 0.520 121 K N 1.419 121.751 120.400 -0.113 0.000 3.003 121 K HA -0.337 3.981 4.320 -0.004 0.000 0.257 121 K C 0.247 176.591 176.600 -0.427 0.000 0.958 121 K CA 1.189 57.336 56.287 -0.234 0.000 0.707 121 K CB -1.182 31.178 32.500 -0.235 0.000 1.279 121 K HN 0.594 nan 8.250 nan 0.000 0.479 122 D N -1.435 118.825 120.400 -0.235 0.000 2.907 122 D HA -0.186 4.451 4.640 -0.004 0.000 0.226 122 D C -0.412 175.748 176.300 -0.233 0.000 1.141 122 D CA 1.452 55.326 54.000 -0.210 0.000 0.779 122 D CB -0.430 40.244 40.800 -0.211 0.000 1.095 122 D HN 0.537 nan 8.370 nan 0.000 0.430 123 H N -0.432 118.712 119.070 0.124 0.000 2.810 123 H HA 0.479 5.034 4.556 -0.001 0.000 0.316 123 H C -0.100 175.408 175.328 0.300 0.000 1.426 123 H CA -0.535 55.616 56.048 0.172 0.000 1.413 123 H CB 0.537 30.367 29.762 0.114 0.000 1.874 123 H HN -0.059 nan 8.280 nan 0.000 0.737 124 D N 0.941 121.595 120.400 0.423 0.000 2.316 124 D HA 0.111 4.749 4.640 -0.004 0.000 0.245 124 D C -0.614 175.843 176.300 0.262 0.000 1.171 124 D CA -0.047 54.116 54.000 0.271 0.000 0.856 124 D CB 0.014 40.896 40.800 0.137 0.000 1.090 124 D HN 0.181 nan 8.370 nan 0.000 0.476 125 F N 2.352 122.266 119.950 -0.061 0.000 2.361 125 F HA 0.506 5.032 4.527 -0.002 0.000 0.364 125 F C -0.142 175.514 175.800 -0.239 0.000 1.117 125 F CA -1.340 56.387 58.000 -0.456 0.000 1.071 125 F CB 0.891 39.484 39.000 -0.678 0.000 1.188 125 F HN 0.330 nan 8.300 nan 0.000 0.464 126 A N 5.950 128.289 122.820 -0.800 0.000 2.457 126 A HA 0.553 4.871 4.320 -0.004 0.000 0.298 126 A C 0.313 177.378 177.584 -0.865 0.000 1.288 126 A CA -0.008 51.675 52.037 -0.590 0.000 0.956 126 A CB -0.961 17.802 19.000 -0.396 0.000 1.135 126 A HN 1.124 nan 8.150 nan 0.000 0.535 127 A N 4.026 126.571 122.820 -0.458 0.000 2.475 127 A HA 0.494 4.812 4.320 -0.004 0.000 0.293 127 A C 0.360 177.888 177.584 -0.094 0.000 1.252 127 A CA -0.116 51.840 52.037 -0.134 0.000 0.920 127 A CB -0.852 18.283 19.000 0.224 0.000 1.125 127 A HN 1.240 nan 8.150 nan 0.000 0.528 128 I N -0.609 119.785 120.570 -0.293 0.000 2.910 128 I HA 0.896 5.064 4.170 -0.004 0.000 0.310 128 I C 0.320 175.958 176.117 -0.798 0.000 1.043 128 I CA -1.168 59.877 61.300 -0.425 0.000 1.053 128 I CB 2.067 39.890 38.000 -0.296 0.000 1.242 128 I HN 0.482 nan 8.210 nan 0.000 0.452 129 A N 2.189 124.498 122.820 -0.852 0.000 2.257 129 A HA 0.366 4.684 4.320 -0.004 0.000 0.290 129 A C -0.652 176.758 177.584 -0.290 0.000 1.201 129 A CA -0.262 51.313 52.037 -0.769 0.000 0.863 129 A CB 0.281 18.985 19.000 -0.494 0.000 1.256 129 A HN 0.891 nan 8.150 nan 0.000 0.506 130 D N -1.576 118.732 120.400 -0.153 0.000 2.256 130 D HA 0.301 4.939 4.640 -0.004 0.000 0.250 130 D C 0.624 176.927 176.300 0.005 0.000 1.093 130 D CA -0.347 53.629 54.000 -0.040 0.000 0.882 130 D CB 0.342 41.133 40.800 -0.015 0.000 1.185 130 D HN 0.326 nan 8.370 nan 0.000 0.437 131 F N 3.136 123.042 119.950 -0.074 0.000 2.075 131 F HA -0.147 4.380 4.527 -0.000 0.000 0.297 131 F C 1.648 177.425 175.800 -0.037 0.000 1.113 131 F CA 1.554 59.520 58.000 -0.057 0.000 1.218 131 F CB -0.168 38.804 39.000 -0.047 0.000 0.984 131 F HN 0.451 nan 8.300 nan 0.000 0.472 132 D N 0.187 120.451 120.400 -0.226 0.000 2.182 132 D HA -0.217 4.421 4.640 -0.004 0.000 0.201 132 D C 2.358 178.510 176.300 -0.247 0.000 0.986 132 D CA 1.665 55.481 54.000 -0.307 0.000 0.847 132 D CB -0.310 40.436 40.800 -0.090 0.000 0.942 132 D HN 0.399 nan 8.370 nan 0.000 0.467 133 M N 0.057 119.565 119.600 -0.153 0.000 2.156 133 M HA -0.108 4.370 4.480 -0.004 0.000 0.264 133 M C 2.416 178.635 176.300 -0.134 0.000 1.067 133 M CA 0.700 55.935 55.300 -0.108 0.000 1.131 133 M CB -0.027 32.542 32.600 -0.052 0.000 1.368 133 M HN -0.130 nan 8.290 nan 0.000 0.416 134 V N 0.298 120.115 119.914 -0.161 0.000 2.295 134 V HA -0.290 3.827 4.120 -0.004 0.000 0.246 134 V C 2.392 178.368 176.094 -0.197 0.000 1.049 134 V CA 1.974 64.190 62.300 -0.140 0.000 1.024 134 V CB -0.810 30.954 31.823 -0.099 0.000 0.648 134 V HN 0.464 nan 8.190 nan 0.000 0.447 135 R N 0.203 120.477 120.500 -0.376 0.000 2.083 135 R HA -0.190 4.148 4.340 -0.004 0.000 0.237 135 R C 2.274 178.449 176.300 -0.207 0.000 1.137 135 R CA 1.977 57.859 56.100 -0.362 0.000 0.951 135 R CB -0.310 29.613 30.300 -0.630 0.000 0.851 135 R HN 0.520 nan 8.270 nan 0.000 0.434 136 N N 0.484 119.069 118.700 -0.190 0.000 2.149 136 N HA -0.175 4.563 4.740 -0.004 0.000 0.188 136 N C 1.513 176.970 175.510 -0.088 0.000 1.019 136 N CA 1.614 54.594 53.050 -0.116 0.000 0.857 136 N CB -0.378 38.050 38.487 -0.098 0.000 0.997 136 N HN 0.339 nan 8.380 nan 0.000 0.426 137 A N 0.358 123.124 122.820 -0.090 0.000 1.930 137 A HA -0.034 4.284 4.320 -0.004 0.000 0.217 137 A C 2.455 180.004 177.584 -0.058 0.000 1.175 137 A CA 1.073 53.069 52.037 -0.069 0.000 0.627 137 A CB -0.592 18.372 19.000 -0.060 0.000 0.815 137 A HN 0.110 nan 8.150 nan 0.000 0.443 138 V N 0.595 120.471 119.914 -0.063 0.000 2.427 138 V HA -0.206 3.912 4.120 -0.004 0.000 0.248 138 V C 2.047 178.119 176.094 -0.037 0.000 1.051 138 V CA 2.214 64.487 62.300 -0.043 0.000 1.048 138 V CB -0.769 31.029 31.823 -0.042 0.000 0.666 138 V HN 0.476 nan 8.190 nan 0.000 0.456 139 D N 0.649 121.020 120.400 -0.048 0.000 2.097 139 D HA -0.073 4.564 4.640 -0.004 0.000 0.197 139 D C 2.254 178.538 176.300 -0.026 0.000 0.984 139 D CA 1.597 55.576 54.000 -0.035 0.000 0.826 139 D CB -0.420 40.355 40.800 -0.041 0.000 0.973 139 D HN 0.407 nan 8.370 nan 0.000 0.460 140 A N 1.056 123.856 122.820 -0.032 0.000 1.902 140 A HA -0.056 4.262 4.320 -0.004 0.000 0.217 140 A C 2.294 179.865 177.584 -0.022 0.000 1.181 140 A CA 2.314 54.336 52.037 -0.026 0.000 0.623 140 A CB -0.851 18.127 19.000 -0.038 0.000 0.818 140 A HN 0.229 nan 8.150 nan 0.000 0.443 141 A N -0.256 122.548 122.820 -0.027 0.000 1.865 141 A HA -0.194 4.123 4.320 -0.004 0.000 0.217 141 A C 2.088 179.667 177.584 -0.009 0.000 1.191 141 A CA 2.431 54.456 52.037 -0.020 0.000 0.623 141 A CB -0.483 18.505 19.000 -0.021 0.000 0.826 141 A HN 0.410 nan 8.150 nan 0.000 0.444 142 K N 0.051 120.445 120.400 -0.009 0.000 2.103 142 K HA -0.025 4.293 4.320 -0.004 0.000 0.207 142 K C 1.926 178.526 176.600 0.001 0.000 1.048 142 K CA 1.580 57.865 56.287 -0.002 0.000 0.930 142 K CB -0.562 31.936 32.500 -0.003 0.000 0.716 142 K HN 0.383 nan 8.250 nan 0.000 0.444 143 A N -0.132 122.688 122.820 -0.001 0.000 2.015 143 A HA -0.017 4.301 4.320 -0.004 0.000 0.219 143 A C 1.820 179.409 177.584 0.009 0.000 1.163 143 A CA 1.089 53.128 52.037 0.004 0.000 0.646 143 A CB -0.377 18.626 19.000 0.004 0.000 0.806 143 A HN 0.289 nan 8.150 nan 0.000 0.448 144 L N -1.119 120.108 121.223 0.007 0.000 2.591 144 L HA 0.219 4.557 4.340 -0.004 0.000 0.228 144 L C 1.648 178.526 176.870 0.012 0.000 1.133 144 L CA 0.491 55.338 54.840 0.012 0.000 0.880 144 L CB -0.105 41.959 42.059 0.008 0.000 1.033 144 L HN 0.537 nan 8.230 nan 0.000 0.450 145 G N 0.903 109.709 108.800 0.010 0.000 2.168 145 G HA2 -0.301 3.657 3.960 -0.004 0.000 0.263 145 G HA3 -0.301 3.657 3.960 -0.004 0.000 0.263 145 G C 0.245 175.152 174.900 0.011 0.000 0.977 145 G CA 0.019 45.126 45.100 0.011 0.000 0.659 145 G HN 0.338 nan 8.290 nan 0.000 0.533 146 I N 2.070 122.644 120.570 0.007 0.000 2.315 146 I HA 0.328 4.495 4.170 -0.004 0.000 0.291 146 I C -0.051 176.069 176.117 0.005 0.000 1.006 146 I CA -0.793 60.511 61.300 0.006 0.000 1.265 146 I CB 0.956 38.956 38.000 0.001 0.000 1.387 146 I HN 0.291 nan 8.210 nan 0.000 0.475 147 D N 5.822 126.228 120.400 0.009 0.000 2.312 147 D HA 0.514 5.152 4.640 -0.004 0.000 0.252 147 D C -0.261 176.044 176.300 0.009 0.000 1.150 147 D CA -0.495 53.512 54.000 0.011 0.000 0.870 147 D CB 1.264 42.074 40.800 0.017 0.000 1.153 147 D HN 0.550 nan 8.370 nan 0.000 0.457 148 A N 3.095 125.919 122.820 0.007 0.000 2.325 148 A HA 0.625 4.943 4.320 -0.004 0.000 0.333 148 A C -0.150 177.443 177.584 0.015 0.000 1.155 148 A CA -1.068 50.973 52.037 0.006 0.000 0.814 148 A CB 0.961 19.959 19.000 -0.003 0.000 1.206 148 A HN 0.613 nan 8.150 nan 0.000 0.482 149 R N 1.228 121.738 120.500 0.016 0.000 2.246 149 R HA 0.474 4.812 4.340 -0.004 0.000 0.332 149 R C -1.313 175.004 176.300 0.028 0.000 0.974 149 R CA -0.460 55.656 56.100 0.026 0.000 0.837 149 R CB 1.549 31.861 30.300 0.020 0.000 1.145 149 R HN 0.451 nan 8.270 nan 0.000 0.467 150 V N 2.936 122.871 119.914 0.035 0.000 2.407 150 V HA 0.701 4.819 4.120 -0.004 0.000 0.278 150 V C 0.776 176.899 176.094 0.048 0.000 1.037 150 V CA -0.132 62.191 62.300 0.038 0.000 0.900 150 V CB 1.149 32.994 31.823 0.037 0.000 0.983 150 V HN 1.064 nan 8.190 nan 0.000 0.459 151 G N 4.223 113.055 108.800 0.053 0.000 2.512 151 G HA2 0.219 4.177 3.960 -0.004 0.000 0.186 151 G HA3 0.219 4.177 3.960 -0.004 0.000 0.186 151 G C -1.374 173.568 174.900 0.070 0.000 1.189 151 G CA -0.577 44.559 45.100 0.060 0.000 0.994 151 G HN 0.460 nan 8.290 nan 0.000 0.506 152 N N 0.241 118.990 118.700 0.081 0.000 2.430 152 N HA 0.738 5.475 4.740 -0.004 0.000 0.292 152 N C -0.509 175.070 175.510 0.115 0.000 1.051 152 N CA -0.314 52.796 53.050 0.100 0.000 0.917 152 N CB 1.597 40.148 38.487 0.107 0.000 1.164 152 N HN 0.408 nan 8.380 nan 0.000 0.484 153 L N 0.923 122.221 121.223 0.126 0.000 2.304 153 L HA 0.588 4.926 4.340 -0.004 0.000 0.268 153 L C -0.801 176.177 176.870 0.180 0.000 1.010 153 L CA -0.994 53.925 54.840 0.132 0.000 0.813 153 L CB 1.349 43.463 42.059 0.090 0.000 1.315 153 L HN 0.408 nan 8.230 nan 0.000 0.445 154 F N 0.134 120.105 119.950 0.035 0.000 2.496 154 F HA 0.363 4.887 4.527 -0.005 0.000 0.341 154 F C -0.395 175.415 175.800 0.018 0.000 1.134 154 F CA -0.421 57.596 58.000 0.028 0.000 0.968 154 F CB 1.559 40.582 39.000 0.037 0.000 1.205 154 F HN 0.212 nan 8.300 nan 0.000 0.436 155 S N 5.614 121.067 115.700 -0.410 0.000 2.409 155 S HA 0.641 5.109 4.470 -0.004 0.000 0.308 155 S C 0.179 174.563 174.600 -0.361 0.000 1.080 155 S CA -0.525 57.511 58.200 -0.274 0.000 1.081 155 S CB 0.478 63.530 63.200 -0.247 0.000 1.009 155 S HN 0.777 nan 8.310 nan 0.000 0.502 156 A N 2.263 125.055 122.820 -0.046 0.000 2.340 156 A HA 0.396 4.713 4.320 -0.004 0.000 0.268 156 A C 0.776 178.380 177.584 0.034 0.000 1.100 156 A CA -0.494 51.590 52.037 0.078 0.000 0.803 156 A CB 0.303 19.464 19.000 0.269 0.000 1.043 156 A HN 0.622 nan 8.150 nan 0.000 0.488 157 D N -0.215 120.206 120.400 0.035 0.000 2.240 157 D HA 0.111 4.749 4.640 -0.004 0.000 0.206 157 D C -0.332 176.015 176.300 0.077 0.000 0.963 157 D CA 0.984 55.003 54.000 0.032 0.000 0.863 157 D CB 0.095 40.905 40.800 0.016 0.000 0.973 157 D HN 0.260 nan 8.370 nan 0.000 0.501 158 L N 1.093 122.376 121.223 0.100 0.000 2.316 158 L HA 0.220 4.557 4.340 -0.004 0.000 0.280 158 L C 0.471 177.428 176.870 0.146 0.000 1.006 158 L CA -0.531 54.388 54.840 0.132 0.000 0.836 158 L CB 1.157 43.282 42.059 0.110 0.000 1.221 158 L HN -0.113 nan 8.230 nan 0.000 0.418 159 F N 3.874 123.811 119.950 -0.022 0.000 2.171 159 F HA -0.114 4.411 4.527 -0.004 0.000 0.300 159 F C 0.421 176.073 175.800 -0.248 0.000 1.090 159 F CA 1.226 59.127 58.000 -0.164 0.000 1.293 159 F CB 0.092 38.907 39.000 -0.307 0.000 1.013 159 F HN 0.377 nan 8.300 nan 0.000 0.486 160 Y N 0.755 121.141 120.300 0.144 0.000 2.958 160 Y HA 0.315 4.863 4.550 -0.003 0.000 0.336 160 Y C 0.402 176.324 175.900 0.038 0.000 1.160 160 Y CA -0.834 57.294 58.100 0.047 0.000 1.292 160 Y CB 0.169 38.698 38.460 0.115 0.000 1.306 160 Y HN -0.214 nan 8.280 nan 0.000 0.547 161 S N 3.641 119.399 115.700 0.097 0.000 2.545 161 S HA 0.244 4.712 4.470 -0.004 0.000 0.275 161 S C -0.919 173.708 174.600 0.046 0.000 1.299 161 S CA -1.213 57.015 58.200 0.047 0.000 1.048 161 S CB 0.716 63.885 63.200 -0.052 0.000 0.938 161 S HN 0.514 nan 8.310 nan 0.000 0.496 162 P HA 0.120 nan 4.420 nan 0.000 0.241 162 P C -0.363 176.941 177.300 0.007 0.000 1.191 162 P CA 0.313 63.431 63.100 0.031 0.000 0.771 162 P CB 0.022 31.739 31.700 0.030 0.000 0.929 163 D N 0.530 120.913 120.400 -0.029 0.000 2.518 163 D HA 0.279 4.917 4.640 -0.004 0.000 0.230 163 D C 1.473 177.706 176.300 -0.113 0.000 1.138 163 D CA -0.471 53.493 54.000 -0.059 0.000 0.964 163 D CB -0.077 40.679 40.800 -0.073 0.000 1.011 163 D HN -0.031 nan 8.370 nan 0.000 0.517 164 G N 2.046 110.830 108.800 -0.028 0.000 2.598 164 G HA2 -0.178 3.780 3.960 -0.004 0.000 0.215 164 G HA3 -0.178 3.780 3.960 -0.004 0.000 0.215 164 G C 1.151 176.072 174.900 0.035 0.000 1.131 164 G CA 0.177 45.302 45.100 0.042 0.000 0.785 164 G HN 0.463 nan 8.290 nan 0.000 0.539 165 E N -0.541 119.647 120.200 -0.021 0.000 2.274 165 E HA -0.045 4.303 4.350 -0.004 0.000 0.194 165 E C 2.212 178.776 176.600 -0.060 0.000 0.996 165 E CA 0.441 56.835 56.400 -0.009 0.000 0.840 165 E CB -0.099 29.597 29.700 -0.007 0.000 0.772 165 E HN 0.338 nan 8.360 nan 0.000 0.491 166 M N 0.211 119.699 119.600 -0.187 0.000 2.202 166 M HA -0.139 4.339 4.480 -0.004 0.000 0.262 166 M C 1.334 177.460 176.300 -0.291 0.000 1.063 166 M CA 1.379 56.510 55.300 -0.282 0.000 1.097 166 M CB -0.242 32.104 32.600 -0.423 0.000 1.382 166 M HN 0.020 nan 8.290 nan 0.000 0.413 167 F N 0.484 120.355 119.950 -0.132 0.000 2.202 167 F HA -0.214 4.311 4.527 -0.004 0.000 0.301 167 F C 1.985 177.735 175.800 -0.082 0.000 1.082 167 F CA 1.394 59.316 58.000 -0.130 0.000 1.313 167 F CB -1.159 37.788 39.000 -0.089 0.000 1.024 167 F HN 0.226 nan 8.300 nan 0.000 0.495 168 D N -0.257 120.214 120.400 0.117 0.000 2.117 168 D HA -0.112 4.526 4.640 -0.004 0.000 0.198 168 D C 2.567 178.902 176.300 0.059 0.000 0.982 168 D CA 1.095 55.138 54.000 0.073 0.000 0.828 168 D CB -0.725 40.108 40.800 0.054 0.000 0.967 168 D HN 0.090 nan 8.370 nan 0.000 0.464 169 V N 1.030 120.975 119.914 0.052 0.000 2.295 169 V HA -0.260 3.857 4.120 -0.004 0.000 0.246 169 V C 2.513 178.707 176.094 0.166 0.000 1.049 169 V CA 1.407 63.783 62.300 0.127 0.000 1.024 169 V CB -0.469 31.395 31.823 0.068 0.000 0.648 169 V HN 0.207 nan 8.190 nan 0.000 0.447 170 M N -0.363 119.249 119.600 0.021 0.000 2.080 170 M HA -0.261 4.217 4.480 -0.004 0.000 0.260 170 M C 2.336 178.687 176.300 0.085 0.000 1.068 170 M CA 2.341 57.647 55.300 0.009 0.000 1.109 170 M CB -0.600 31.926 32.600 -0.124 0.000 1.342 170 M HN 0.423 nan 8.290 nan 0.000 0.405 171 E N 0.746 120.986 120.200 0.066 0.000 2.077 171 E HA -0.248 4.100 4.350 -0.004 0.000 0.193 171 E C 2.020 178.632 176.600 0.020 0.000 0.989 171 E CA 1.378 57.808 56.400 0.050 0.000 0.800 171 E CB -0.001 29.725 29.700 0.044 0.000 0.746 171 E HN 0.344 nan 8.360 nan 0.000 0.452 172 K N -0.422 119.971 120.400 -0.012 0.000 2.063 172 K HA -0.183 4.135 4.320 -0.004 0.000 0.208 172 K C 0.886 177.262 176.600 -0.374 0.000 1.048 172 K CA 1.521 57.690 56.287 -0.196 0.000 0.928 172 K CB -0.101 32.250 32.500 -0.249 0.000 0.713 172 K HN 0.242 nan 8.250 nan 0.000 0.442 173 Y N 0.073 120.389 120.300 0.027 0.000 2.583 173 Y HA 0.247 4.794 4.550 -0.006 0.000 0.294 173 Y C 0.819 176.746 175.900 0.045 0.000 1.170 173 Y CA 0.073 58.193 58.100 0.034 0.000 1.265 173 Y CB 0.565 39.047 38.460 0.036 0.000 1.119 173 Y HN 0.239 nan 8.280 nan 0.000 0.522 174 G N 2.110 110.971 108.800 0.102 0.000 2.395 174 G HA2 -0.332 3.625 3.960 -0.004 0.000 0.300 174 G HA3 -0.332 3.625 3.960 -0.004 0.000 0.300 174 G C 0.228 175.194 174.900 0.110 0.000 0.998 174 G CA 0.453 45.614 45.100 0.102 0.000 1.046 174 G HN 0.652 nan 8.290 nan 0.000 0.513 175 I N -2.551 118.087 120.570 0.113 0.000 2.556 175 I HA 0.438 4.606 4.170 -0.004 0.000 0.284 175 I C 1.590 177.747 176.117 0.066 0.000 1.114 175 I CA -0.914 60.453 61.300 0.113 0.000 1.418 175 I CB 0.611 38.699 38.000 0.147 0.000 1.394 175 I HN 0.024 nan 8.210 nan 0.000 0.552 176 L N 5.302 126.559 121.223 0.057 0.000 2.056 176 L HA 0.197 4.534 4.340 -0.004 0.000 0.207 176 L C 1.284 178.148 176.870 -0.009 0.000 1.078 176 L CA 1.080 55.925 54.840 0.009 0.000 0.749 176 L CB -0.675 41.395 42.059 0.019 0.000 0.901 176 L HN 0.952 nan 8.230 nan 0.000 0.433 177 G N -1.386 107.438 108.800 0.040 0.000 2.718 177 G HA2 0.459 4.417 3.960 -0.004 0.000 0.295 177 G HA3 0.459 4.417 3.960 -0.004 0.000 0.295 177 G C -2.103 172.865 174.900 0.114 0.000 1.421 177 G CA -0.314 44.809 45.100 0.039 0.000 0.902 177 G HN -0.273 nan 8.290 nan 0.000 0.501 178 V N 0.864 120.851 119.914 0.121 0.000 2.417 178 V HA 0.816 4.934 4.120 -0.004 0.000 0.291 178 V C -0.175 176.024 176.094 0.174 0.000 1.024 178 V CA -0.170 62.259 62.300 0.215 0.000 0.861 178 V CB 1.217 33.194 31.823 0.256 0.000 0.985 178 V HN 1.137 nan 8.190 nan 0.000 0.436 179 E N 5.386 125.691 120.200 0.174 0.000 2.151 179 E HA 0.519 4.867 4.350 -0.004 0.000 0.197 179 E C -0.412 176.250 176.600 0.103 0.000 1.085 179 E CA -0.686 55.791 56.400 0.129 0.000 0.873 179 E CB 1.268 31.015 29.700 0.078 0.000 2.021 179 E HN 0.370 nan 8.360 nan 0.000 0.468 180 M N 0.068 119.697 119.600 0.049 0.000 2.268 180 M HA 0.243 4.721 4.480 -0.004 0.000 0.355 180 M C -0.037 176.220 176.300 -0.071 0.000 0.938 180 M CA 0.039 55.345 55.300 0.010 0.000 1.025 180 M CB 1.012 33.643 32.600 0.050 0.000 1.773 180 M HN 0.626 nan 8.290 nan 0.000 0.613 181 E N -0.804 119.318 120.200 -0.130 0.000 2.703 181 E HA 0.294 4.642 4.350 -0.004 0.000 0.214 181 E C 1.137 177.560 176.600 -0.295 0.000 0.944 181 E CA 0.592 56.862 56.400 -0.218 0.000 1.299 181 E CB -0.231 29.278 29.700 -0.319 0.000 1.189 181 E HN 0.174 nan 8.360 nan 0.000 0.597 182 A N 2.290 124.923 122.820 -0.312 0.000 1.873 182 A HA -0.106 4.212 4.320 -0.004 0.000 0.218 182 A C 2.506 179.684 177.584 -0.676 0.000 1.193 182 A CA 2.929 54.633 52.037 -0.555 0.000 0.629 182 A CB -0.907 17.845 19.000 -0.413 0.000 0.826 182 A HN 0.367 nan 8.150 nan 0.000 0.447 183 A N -0.829 121.787 122.820 -0.341 0.000 1.940 183 A HA 0.077 4.395 4.320 -0.004 0.000 0.219 183 A C 2.419 179.940 177.584 -0.105 0.000 1.176 183 A CA 2.117 54.058 52.037 -0.160 0.000 0.631 183 A CB -1.374 17.551 19.000 -0.125 0.000 0.814 183 A HN 0.818 nan 8.150 nan 0.000 0.446 184 G N -0.136 108.573 108.800 -0.152 0.000 2.402 184 G HA2 -0.118 3.840 3.960 -0.004 0.000 0.216 184 G HA3 -0.118 3.840 3.960 -0.004 0.000 0.216 184 G C 1.514 176.368 174.900 -0.076 0.000 1.162 184 G CA 1.020 46.061 45.100 -0.098 0.000 0.777 184 G HN 0.490 nan 8.290 nan 0.000 0.539 185 I N -0.295 120.180 120.570 -0.158 0.000 2.179 185 I HA -0.166 4.001 4.170 -0.004 0.000 0.242 185 I C 2.369 178.538 176.117 0.086 0.000 1.088 185 I CA 0.863 62.109 61.300 -0.089 0.000 1.357 185 I CB -0.320 37.564 38.000 -0.194 0.000 1.051 185 I HN 0.071 nan 8.210 nan 0.000 0.409 186 Y N 1.227 121.545 120.300 0.030 0.000 2.274 186 Y HA -0.083 4.465 4.550 -0.003 0.000 0.290 186 Y C 2.592 178.565 175.900 0.121 0.000 1.145 186 Y CA 0.708 58.851 58.100 0.071 0.000 1.203 186 Y CB -1.623 36.874 38.460 0.062 0.000 0.984 186 Y HN 0.121 nan 8.280 nan 0.000 0.533 187 G N -0.552 108.380 108.800 0.220 0.000 2.402 187 G HA2 -0.148 3.810 3.960 -0.004 0.000 0.216 187 G HA3 -0.148 3.810 3.960 -0.004 0.000 0.216 187 G C 1.853 176.751 174.900 -0.003 0.000 1.162 187 G CA 1.185 46.321 45.100 0.061 0.000 0.777 187 G HN 0.274 nan 8.290 nan 0.000 0.539 188 V N 1.689 121.643 119.914 0.066 0.000 2.307 188 V HA -0.106 4.012 4.120 -0.004 0.000 0.245 188 V C 3.347 179.554 176.094 0.188 0.000 1.045 188 V CA 1.966 64.352 62.300 0.143 0.000 1.024 188 V CB -1.006 30.925 31.823 0.179 0.000 0.651 188 V HN 0.459 nan 8.190 nan 0.000 0.449 189 A N 0.288 123.213 122.820 0.176 0.000 1.892 189 A HA -0.232 4.086 4.320 -0.004 0.000 0.218 189 A C 2.431 180.090 177.584 0.126 0.000 1.188 189 A CA 2.582 54.720 52.037 0.169 0.000 0.631 189 A CB -0.964 18.139 19.000 0.170 0.000 0.822 189 A HN 0.612 nan 8.150 nan 0.000 0.447 190 A N -0.790 122.095 122.820 0.107 0.000 1.933 190 A HA -0.180 4.138 4.320 -0.004 0.000 0.218 190 A C 2.053 179.609 177.584 -0.046 0.000 1.175 190 A CA 1.827 53.907 52.037 0.071 0.000 0.628 190 A CB -0.508 18.598 19.000 0.177 0.000 0.814 190 A HN 0.697 nan 8.150 nan 0.000 0.444 191 E N -1.406 118.697 120.200 -0.162 0.000 2.072 191 E HA -0.130 4.217 4.350 -0.004 0.000 0.191 191 E C 0.744 177.051 176.600 -0.489 0.000 0.985 191 E CA 1.047 57.207 56.400 -0.400 0.000 0.801 191 E CB -0.093 29.229 29.700 -0.629 0.000 0.750 191 E HN 0.622 nan 8.360 nan 0.000 0.452 192 F N -0.485 119.465 119.950 0.001 0.000 2.664 192 F HA 0.335 4.860 4.527 -0.003 0.000 0.303 192 F C 1.131 176.941 175.800 0.016 0.000 1.092 192 F CA 0.444 58.448 58.000 0.006 0.000 1.305 192 F CB 1.076 40.078 39.000 0.003 0.000 1.054 192 F HN 0.102 nan 8.300 nan 0.000 0.565 193 G N 1.022 109.899 108.800 0.129 0.000 2.272 193 G HA2 -0.038 3.919 3.960 -0.004 0.000 0.280 193 G HA3 -0.038 3.919 3.960 -0.004 0.000 0.280 193 G C 0.200 175.162 174.900 0.103 0.000 1.067 193 G CA 0.090 45.250 45.100 0.099 0.000 0.902 193 G HN 0.694 nan 8.290 nan 0.000 0.500 194 A N -0.764 122.126 122.820 0.117 0.000 2.373 194 A HA 0.950 5.268 4.320 -0.004 0.000 0.291 194 A C 0.251 177.885 177.584 0.084 0.000 1.171 194 A CA -0.561 51.534 52.037 0.098 0.000 0.922 194 A CB 1.129 20.193 19.000 0.107 0.000 1.400 194 A HN 0.382 nan 8.150 nan 0.000 0.474 195 K N -0.651 119.792 120.400 0.073 0.000 2.270 195 K HA 0.684 5.002 4.320 -0.004 0.000 0.255 195 K C -0.841 175.807 176.600 0.080 0.000 0.936 195 K CA -0.316 56.008 56.287 0.061 0.000 0.809 195 K CB 2.227 34.752 32.500 0.042 0.000 1.131 195 K HN 0.876 nan 8.250 nan 0.000 0.427 196 A N 2.371 125.247 122.820 0.095 0.000 2.556 196 A HA 0.866 5.184 4.320 -0.004 0.000 0.294 196 A C -1.966 175.733 177.584 0.192 0.000 1.091 196 A CA -0.664 51.476 52.037 0.172 0.000 0.704 196 A CB 1.520 20.696 19.000 0.294 0.000 1.300 196 A HN 0.556 nan 8.150 nan 0.000 0.406 197 L N 0.431 121.814 121.223 0.266 0.000 2.591 197 L HA 0.743 5.081 4.340 -0.004 0.000 0.257 197 L C -0.611 176.395 176.870 0.227 0.000 0.935 197 L CA 0.332 55.326 54.840 0.257 0.000 0.873 197 L CB 2.411 44.521 42.059 0.084 0.000 1.397 197 L HN 1.087 nan 8.230 nan 0.000 0.414 198 T N 2.535 117.237 114.554 0.248 0.000 2.809 198 T HA 0.755 5.103 4.350 -0.004 0.000 0.284 198 T C -0.302 174.444 174.700 0.078 0.000 0.992 198 T CA -0.416 61.743 62.100 0.098 0.000 0.957 198 T CB 0.688 69.547 68.868 -0.016 0.000 0.942 198 T HN 0.514 nan 8.240 nan 0.000 0.439 199 I N 2.378 122.969 120.570 0.035 0.000 2.460 199 I HA 0.641 4.808 4.170 -0.004 0.000 0.298 199 I C -0.077 176.047 176.117 0.013 0.000 0.989 199 I CA -0.818 60.489 61.300 0.012 0.000 1.173 199 I CB 1.608 39.592 38.000 -0.027 0.000 1.338 199 I HN 0.691 nan 8.210 nan 0.000 0.456 200 C N 2.609 121.919 119.300 0.015 0.000 3.171 200 C HA 0.708 5.166 4.460 -0.004 0.000 0.308 200 C C 0.048 175.048 174.990 0.017 0.000 1.334 200 C CA -0.433 58.600 59.018 0.025 0.000 1.473 200 C CB 2.356 30.117 27.740 0.036 0.000 1.866 200 C HN 0.767 nan 8.230 nan 0.000 0.465 201 T N 0.524 115.096 114.554 0.030 0.000 2.893 201 T HA 0.563 4.911 4.350 -0.004 0.000 0.293 201 T C -1.101 173.613 174.700 0.024 0.000 1.027 201 T CA -0.234 61.882 62.100 0.026 0.000 0.988 201 T CB 1.026 69.919 68.868 0.042 0.000 1.043 201 T HN 0.491 nan 8.240 nan 0.000 0.461 202 V N 5.365 125.282 119.914 0.005 0.000 2.421 202 V HA 0.194 4.312 4.120 -0.004 0.000 0.271 202 V C 1.466 177.565 176.094 0.009 0.000 1.031 202 V CA 0.411 62.704 62.300 -0.013 0.000 1.032 202 V CB 0.496 32.293 31.823 -0.044 0.000 1.009 202 V HN 1.058 nan 8.190 nan 0.000 0.477 203 S N 2.425 118.134 115.700 0.015 0.000 2.497 203 S HA 0.178 4.646 4.470 -0.004 0.000 0.218 203 S C 0.229 174.847 174.600 0.029 0.000 1.023 203 S CA 0.087 58.304 58.200 0.028 0.000 0.913 203 S CB -0.041 63.181 63.200 0.037 0.000 0.800 203 S HN 0.916 nan 8.310 nan 0.000 0.505 204 D N -0.889 119.520 120.400 0.014 0.000 2.655 204 D HA 0.345 4.982 4.640 -0.004 0.000 0.229 204 D C -1.375 174.918 176.300 -0.013 0.000 1.229 204 D CA -0.701 53.315 54.000 0.026 0.000 0.807 204 D CB 0.625 41.447 40.800 0.038 0.000 1.514 204 D HN 0.035 nan 8.370 nan 0.000 0.444 205 H N 1.991 121.029 119.070 -0.053 0.000 2.551 205 H HA 0.252 4.806 4.556 -0.004 0.000 0.321 205 H C 0.808 176.034 175.328 -0.170 0.000 1.028 205 H CA -0.684 55.301 56.048 -0.105 0.000 1.215 205 H CB 1.148 30.848 29.762 -0.104 0.000 1.414 205 H HN 0.423 nan 8.280 nan 0.000 0.480 206 I N 3.207 123.718 120.570 -0.099 0.000 2.118 206 I HA -0.304 3.864 4.170 -0.004 0.000 0.241 206 I C 2.342 178.296 176.117 -0.272 0.000 1.070 206 I CA 1.137 62.289 61.300 -0.246 0.000 1.327 206 I CB -0.518 37.166 38.000 -0.528 0.000 1.034 206 I HN 0.507 nan 8.210 nan 0.000 0.405 207 R N 1.152 121.576 120.500 -0.127 0.000 2.127 207 R HA -0.071 4.266 4.340 -0.004 0.000 0.219 207 R C 1.037 177.020 176.300 -0.528 0.000 1.133 207 R CA 1.435 57.374 56.100 -0.269 0.000 0.890 207 R CB -1.755 28.463 30.300 -0.136 0.000 0.804 207 R HN 0.482 nan 8.270 nan 0.000 0.443 208 T N 0.776 115.069 114.554 -0.436 0.000 2.775 208 T HA 0.117 4.465 4.350 -0.004 0.000 0.287 208 T C -0.038 174.495 174.700 -0.278 0.000 0.909 208 T CA -0.282 61.586 62.100 -0.387 0.000 1.081 208 T CB -0.565 68.081 68.868 -0.369 0.000 0.891 208 T HN 0.243 nan 8.240 nan 0.000 0.544 209 H N 1.832 120.878 119.070 -0.040 0.000 5.096 209 H HA 0.117 4.670 4.556 -0.003 0.000 0.161 209 H C 0.530 175.857 175.328 -0.000 0.000 0.953 209 H CA 0.212 56.250 56.048 -0.015 0.000 1.391 209 H CB -0.562 29.187 29.762 -0.022 0.000 1.595 209 H HN 0.677 nan 8.280 nan 0.000 0.935 210 E N 1.693 121.940 120.200 0.078 0.000 2.204 210 E HA 0.329 4.677 4.350 -0.004 0.000 0.276 210 E C -0.296 176.347 176.600 0.073 0.000 0.974 210 E CA -0.885 55.553 56.400 0.064 0.000 0.815 210 E CB 1.380 31.107 29.700 0.046 0.000 1.119 210 E HN 0.387 nan 8.360 nan 0.000 0.393 211 Q N 0.481 120.315 119.800 0.056 0.000 2.423 211 Q HA 0.298 4.636 4.340 -0.004 0.000 0.278 211 Q C -1.102 174.919 176.000 0.036 0.000 1.097 211 Q CA -0.740 55.092 55.803 0.048 0.000 0.809 211 Q CB 2.120 30.886 28.738 0.046 0.000 1.391 211 Q HN 0.590 nan 8.270 nan 0.000 0.428 212 T N -1.493 113.080 114.554 0.031 0.000 2.869 212 T HA 0.449 4.797 4.350 -0.004 0.000 0.295 212 T C 0.515 175.225 174.700 0.016 0.000 0.987 212 T CA -0.723 61.392 62.100 0.025 0.000 1.109 212 T CB 0.535 69.419 68.868 0.026 0.000 0.932 212 T HN 0.671 nan 8.240 nan 0.000 0.518 213 T N 0.335 114.898 114.554 0.014 0.000 2.748 213 T HA 0.429 4.777 4.350 -0.004 0.000 0.304 213 T C 1.838 176.536 174.700 -0.002 0.000 1.041 213 T CA -0.409 61.695 62.100 0.007 0.000 1.033 213 T CB 0.283 69.155 68.868 0.008 0.000 0.995 213 T HN 0.817 nan 8.240 nan 0.000 0.536 214 A N 1.221 124.034 122.820 -0.011 0.000 1.908 214 A HA 0.100 4.417 4.320 -0.004 0.000 0.218 214 A C 2.687 180.257 177.584 -0.023 0.000 1.181 214 A CA 2.134 54.156 52.037 -0.026 0.000 0.627 214 A CB -1.622 17.360 19.000 -0.030 0.000 0.818 214 A HN 1.264 nan 8.150 nan 0.000 0.445 215 A N -0.215 122.601 122.820 -0.007 0.000 1.858 215 A HA -0.191 4.127 4.320 -0.004 0.000 0.216 215 A C 1.935 179.529 177.584 0.015 0.000 1.190 215 A CA 1.701 53.740 52.037 0.003 0.000 0.617 215 A CB -0.659 18.346 19.000 0.008 0.000 0.827 215 A HN 0.631 nan 8.150 nan 0.000 0.443 216 E N -0.816 119.395 120.200 0.018 0.000 2.058 216 E HA -0.246 4.101 4.350 -0.004 0.000 0.194 216 E C 2.273 178.896 176.600 0.038 0.000 0.997 216 E CA 1.282 57.700 56.400 0.030 0.000 0.801 216 E CB -0.247 29.469 29.700 0.028 0.000 0.746 216 E HN 0.609 nan 8.360 nan 0.000 0.450 217 R N 1.046 121.558 120.500 0.020 0.000 2.133 217 R HA -0.313 4.025 4.340 -0.004 0.000 0.245 217 R C 2.397 178.716 176.300 0.033 0.000 1.137 217 R CA 2.231 58.339 56.100 0.014 0.000 0.947 217 R CB -0.146 30.134 30.300 -0.033 0.000 0.865 217 R HN 0.040 nan 8.270 nan 0.000 0.437 218 Q N -0.265 119.536 119.800 0.001 0.000 2.046 218 Q HA -0.089 4.249 4.340 -0.004 0.000 0.200 218 Q C 1.890 177.979 176.000 0.149 0.000 0.975 218 Q CA 2.560 58.376 55.803 0.022 0.000 0.836 218 Q CB -0.292 28.431 28.738 -0.026 0.000 0.896 218 Q HN 0.428 nan 8.270 nan 0.000 0.428 219 T N -0.143 114.477 114.554 0.109 0.000 2.652 219 T HA -0.200 4.148 4.350 -0.004 0.000 0.267 219 T C 1.810 176.590 174.700 0.133 0.000 1.039 219 T CA 2.338 64.509 62.100 0.119 0.000 1.153 219 T CB -0.956 67.959 68.868 0.078 0.000 0.863 219 T HN 0.691 nan 8.240 nan 0.000 0.428 220 T N 0.573 115.197 114.554 0.116 0.000 2.788 220 T HA -0.089 4.259 4.350 -0.004 0.000 0.268 220 T C 1.738 176.513 174.700 0.124 0.000 1.044 220 T CA 0.907 63.067 62.100 0.099 0.000 1.139 220 T CB -0.841 68.075 68.868 0.080 0.000 0.867 220 T HN 0.290 nan 8.240 nan 0.000 0.454 221 F N 2.759 122.722 119.950 0.022 0.000 2.095 221 F HA -0.057 4.468 4.527 -0.004 0.000 0.298 221 F C 2.142 177.975 175.800 0.056 0.000 1.104 221 F CA 1.453 59.465 58.000 0.020 0.000 1.232 221 F CB -0.761 38.239 39.000 -0.001 0.000 0.987 221 F HN 0.172 nan 8.300 nan 0.000 0.475 222 N N -0.130 118.714 118.700 0.240 0.000 2.061 222 N HA -0.237 4.501 4.740 -0.004 0.000 0.193 222 N C 1.451 176.980 175.510 0.032 0.000 1.030 222 N CA 1.367 54.566 53.050 0.249 0.000 0.856 222 N CB -0.230 38.493 38.487 0.394 0.000 1.023 222 N HN 0.287 nan 8.380 nan 0.000 0.424 223 D N 0.763 121.184 120.400 0.034 0.000 2.149 223 D HA -0.180 4.458 4.640 -0.004 0.000 0.198 223 D C 1.878 178.114 176.300 -0.106 0.000 0.990 223 D CA 0.810 54.803 54.000 -0.012 0.000 0.839 223 D CB -0.137 40.671 40.800 0.014 0.000 0.948 223 D HN 0.351 nan 8.370 nan 0.000 0.460 224 M N 0.184 119.685 119.600 -0.165 0.000 2.099 224 M HA -0.164 4.314 4.480 -0.004 0.000 0.262 224 M C 1.747 177.836 176.300 -0.351 0.000 1.067 224 M CA 1.248 56.410 55.300 -0.230 0.000 1.124 224 M CB 0.111 32.568 32.600 -0.239 0.000 1.353 224 M HN -0.118 nan 8.290 nan 0.000 0.410 225 I N 0.795 121.035 120.570 -0.551 0.000 2.208 225 I HA -0.275 3.893 4.170 -0.004 0.000 0.245 225 I C 2.333 178.089 176.117 -0.603 0.000 1.097 225 I CA 1.482 62.366 61.300 -0.693 0.000 1.363 225 I CB -1.714 35.648 38.000 -1.064 0.000 1.051 225 I HN 0.338 nan 8.210 nan 0.000 0.413 226 K N 1.597 121.713 120.400 -0.474 0.000 2.032 226 K HA -0.137 4.181 4.320 -0.004 0.000 0.209 226 K C 2.019 178.501 176.600 -0.197 0.000 1.048 226 K CA 1.520 57.649 56.287 -0.265 0.000 0.927 226 K CB -0.492 31.966 32.500 -0.071 0.000 0.712 226 K HN 0.281 nan 8.250 nan 0.000 0.441 227 I N 0.166 120.632 120.570 -0.173 0.000 2.142 227 I HA -0.298 3.869 4.170 -0.004 0.000 0.240 227 I C 2.293 178.321 176.117 -0.149 0.000 1.078 227 I CA 1.382 62.606 61.300 -0.127 0.000 1.343 227 I CB -0.475 37.461 38.000 -0.106 0.000 1.046 227 I HN 0.274 nan 8.210 nan 0.000 0.405 228 A N 0.832 123.532 122.820 -0.199 0.000 1.902 228 A HA -0.168 4.150 4.320 -0.004 0.000 0.217 228 A C 2.307 179.764 177.584 -0.212 0.000 1.181 228 A CA 1.450 53.375 52.037 -0.187 0.000 0.623 228 A CB -0.846 18.029 19.000 -0.210 0.000 0.818 228 A HN 0.375 nan 8.150 nan 0.000 0.443 229 L N -0.653 120.379 121.223 -0.318 0.000 1.994 229 L HA -0.173 4.164 4.340 -0.004 0.000 0.208 229 L C 2.669 179.414 176.870 -0.208 0.000 1.071 229 L CA 1.399 55.987 54.840 -0.420 0.000 0.745 229 L CB -0.573 40.978 42.059 -0.846 0.000 0.892 229 L HN 0.334 nan 8.230 nan 0.000 0.431 230 E N -0.456 119.680 120.200 -0.108 0.000 2.153 230 E HA -0.197 4.151 4.350 -0.004 0.000 0.194 230 E C 2.297 178.885 176.600 -0.020 0.000 0.988 230 E CA 1.325 57.729 56.400 0.006 0.000 0.811 230 E CB -0.301 29.410 29.700 0.018 0.000 0.746 230 E HN 0.357 nan 8.360 nan 0.000 0.466 231 S N 0.591 116.255 115.700 -0.060 0.000 2.353 231 S HA -0.150 4.318 4.470 -0.004 0.000 0.222 231 S C 2.197 176.771 174.600 -0.043 0.000 1.035 231 S CA 1.550 59.716 58.200 -0.057 0.000 1.025 231 S CB -0.222 62.934 63.200 -0.075 0.000 0.902 231 S HN 0.087 nan 8.310 nan 0.000 0.440 232 V N 1.846 121.731 119.914 -0.048 0.000 2.332 232 V HA -0.152 3.966 4.120 -0.004 0.000 0.248 232 V C 2.507 178.604 176.094 0.005 0.000 1.055 232 V CA 1.706 63.991 62.300 -0.025 0.000 1.038 232 V CB -0.836 30.966 31.823 -0.034 0.000 0.651 232 V HN 0.385 nan 8.190 nan 0.000 0.450 233 L N -0.840 120.400 121.223 0.027 0.000 2.083 233 L HA -0.130 4.208 4.340 -0.004 0.000 0.209 233 L C 2.230 179.115 176.870 0.025 0.000 1.083 233 L CA 1.677 56.547 54.840 0.050 0.000 0.752 233 L CB -0.905 41.209 42.059 0.092 0.000 0.899 233 L HN 0.240 nan 8.230 nan 0.000 0.433 234 L N -1.039 120.189 121.223 0.008 0.000 2.083 234 L HA -0.124 4.213 4.340 -0.004 0.000 0.209 234 L C 2.302 179.165 176.870 -0.010 0.000 1.083 234 L CA 1.307 56.145 54.840 -0.005 0.000 0.752 234 L CB -0.969 41.078 42.059 -0.020 0.000 0.899 234 L HN 0.401 nan 8.230 nan 0.000 0.433 235 G N -1.409 107.383 108.800 -0.014 0.000 2.776 235 G HA2 -0.154 3.803 3.960 -0.004 0.000 0.209 235 G HA3 -0.154 3.803 3.960 -0.004 0.000 0.209 235 G C 1.002 175.902 174.900 0.001 0.000 1.145 235 G CA 0.208 45.299 45.100 -0.014 0.000 0.791 235 G HN 0.284 nan 8.290 nan 0.000 0.530 236 D N 0.395 120.800 120.400 0.009 0.000 2.289 236 D HA 0.144 4.782 4.640 -0.004 0.000 0.207 236 D C 1.896 178.204 176.300 0.014 0.000 0.966 236 D CA 0.882 54.892 54.000 0.016 0.000 0.868 236 D CB 0.281 41.095 40.800 0.023 0.000 0.943 236 D HN 0.465 nan 8.370 nan 0.000 0.514 237 K N 0.000 120.406 120.400 0.010 0.000 2.780 237 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 237 K CA 0.000 56.293 56.287 0.010 0.000 0.838 237 K CB 0.000 32.505 32.500 0.008 0.000 1.064 237 K HN 0.000 nan 8.250 nan 0.000 0.543