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 3l8q_1_B DATA FIRST_RESID 1 DATA SEQUENCE MAPTSSIEIV LDKTTASVGE IVTASINIKN ITNFSGCQLN MKYDPAVLQP DATA SEQUENCE VTSSGVAYTK STMPGAGTIL NSDFNLRQVA DNDLEKGILN FSKAYVSLDD DATA SEQUENCE YRTAAAPEQT GTVAVVKFKV LKEETSSISF EDTTSVPNAI DGTVLFDWNG DATA SEQUENCE DRIQSGYSVI QPAVINLDMT KASYITMGYD KNAAEVGEII KATVKINKIT DATA SEQUENCE NFSGYQVNIK YDPTVLQAVN PKTGVAYTNS SLPTSGELLV SEDYGPIVQG DATA SEQUENCE VHKISEGILN LSRSYTALEV YRASESPEET GTLAVVGFKV LQKKATTVVF DATA SEQUENCE EDSETMPNGI TGTTLFNWYG NRIQSGYFVI QPGEINSAPI A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.027 0.000 0.988 1 M CB 0.000 32.571 32.600 -0.048 0.000 1.302 2 A N 1.735 124.540 122.820 -0.026 0.000 2.462 2 A HA 0.525 4.843 4.320 -0.003 0.000 0.243 2 A C -2.061 175.494 177.584 -0.048 0.000 1.076 2 A CA -0.786 51.239 52.037 -0.020 0.000 0.773 2 A CB -0.434 18.549 19.000 -0.028 0.000 1.010 2 A HN 0.540 nan 8.150 nan 0.000 0.493 3 P HA 0.069 nan 4.420 nan 0.000 0.261 3 P C 0.806 178.103 177.300 -0.004 0.000 1.352 3 P CA 0.335 63.431 63.100 -0.006 0.000 0.891 3 P CB 0.195 31.890 31.700 -0.009 0.000 1.383 4 T N -1.217 113.327 114.554 -0.017 0.000 2.788 4 T HA -0.029 4.319 4.350 -0.003 0.000 0.268 4 T C 1.026 175.720 174.700 -0.009 0.000 1.044 4 T CA 1.106 63.194 62.100 -0.018 0.000 1.139 4 T CB -0.374 68.479 68.868 -0.025 0.000 0.867 4 T HN 0.150 nan 8.240 nan 0.000 0.454 5 S N 2.074 117.777 115.700 0.005 0.000 2.465 5 S HA 0.536 5.005 4.470 -0.003 0.000 0.279 5 S C 0.049 174.687 174.600 0.064 0.000 1.201 5 S CA -0.806 57.407 58.200 0.020 0.000 1.053 5 S CB 0.722 63.946 63.200 0.041 0.000 0.953 5 S HN 0.598 nan 8.310 nan 0.000 0.488 6 S N 2.686 118.410 115.700 0.039 0.000 2.588 6 S HA 0.685 5.154 4.470 -0.003 0.000 0.269 6 S C -1.103 173.506 174.600 0.014 0.000 1.157 6 S CA -0.926 57.324 58.200 0.083 0.000 0.824 6 S CB 1.012 64.247 63.200 0.059 0.000 1.126 6 S HN 0.645 nan 8.310 nan 0.000 0.464 7 I N 0.697 121.314 120.570 0.080 0.000 2.509 7 I HA 0.699 4.868 4.170 -0.003 0.000 0.293 7 I C -0.899 175.309 176.117 0.152 0.000 1.020 7 I CA -0.351 60.976 61.300 0.045 0.000 1.088 7 I CB 1.636 39.614 38.000 -0.036 0.000 1.267 7 I HN 0.982 nan 8.210 nan 0.000 0.430 8 E N 6.924 127.215 120.200 0.151 0.000 2.331 8 E HA 0.458 4.806 4.350 -0.003 0.000 0.275 8 E C -1.605 175.083 176.600 0.147 0.000 0.895 8 E CA -0.745 55.741 56.400 0.143 0.000 0.753 8 E CB 2.185 31.930 29.700 0.075 0.000 1.216 8 E HN 0.572 nan 8.360 nan 0.000 0.434 9 I N 3.801 124.422 120.570 0.085 0.000 2.304 9 I HA 0.253 4.422 4.170 -0.003 0.000 0.291 9 I C -0.665 175.458 176.117 0.011 0.000 1.018 9 I CA -0.744 60.568 61.300 0.021 0.000 1.260 9 I CB 1.292 39.221 38.000 -0.120 0.000 1.390 9 I HN 0.202 nan 8.210 nan 0.000 0.475 10 V N 7.657 127.585 119.914 0.025 0.000 2.384 10 V HA 0.408 4.527 4.120 -0.003 0.000 0.287 10 V C 0.135 176.233 176.094 0.007 0.000 1.020 10 V CA -0.606 61.700 62.300 0.011 0.000 0.850 10 V CB 1.744 33.577 31.823 0.016 0.000 0.987 10 V HN 0.493 nan 8.190 nan 0.000 0.436 11 L N 4.184 125.401 121.223 -0.010 0.000 2.334 11 L HA 0.438 4.777 4.340 -0.003 0.000 0.277 11 L C 1.192 178.055 176.870 -0.012 0.000 1.075 11 L CA -0.636 54.197 54.840 -0.011 0.000 0.804 11 L CB 1.437 43.475 42.059 -0.036 0.000 1.174 11 L HN 0.766 nan 8.230 nan 0.000 0.438 12 D N 1.347 121.744 120.400 -0.005 0.000 2.347 12 D HA -0.070 4.569 4.640 -0.003 0.000 0.215 12 D C 0.144 176.434 176.300 -0.017 0.000 0.976 12 D CA 0.539 54.533 54.000 -0.008 0.000 0.884 12 D CB 0.251 41.049 40.800 -0.004 0.000 0.915 12 D HN 0.586 nan 8.370 nan 0.000 0.526 13 K N -1.301 119.085 120.400 -0.024 0.000 2.512 13 K HA 0.407 4.725 4.320 -0.003 0.000 0.263 13 K C 0.257 176.827 176.600 -0.050 0.000 0.966 13 K CA -0.615 55.652 56.287 -0.033 0.000 0.851 13 K CB 1.396 33.879 32.500 -0.029 0.000 1.395 13 K HN -0.154 nan 8.250 nan 0.000 0.440 14 T N -2.778 111.741 114.554 -0.058 0.000 3.037 14 T HA 0.038 4.387 4.350 -0.003 0.000 0.252 14 T C 0.629 175.278 174.700 -0.085 0.000 1.073 14 T CA 0.877 62.929 62.100 -0.081 0.000 1.091 14 T CB -0.218 68.600 68.868 -0.084 0.000 0.935 14 T HN 0.764 nan 8.240 nan 0.000 0.488 15 T N -0.507 114.008 114.554 -0.066 0.000 2.900 15 T HA 0.816 5.165 4.350 -0.003 0.000 0.295 15 T C -1.026 173.646 174.700 -0.047 0.000 1.044 15 T CA -0.570 61.493 62.100 -0.061 0.000 0.995 15 T CB 2.021 70.857 68.868 -0.053 0.000 1.072 15 T HN 0.655 nan 8.240 nan 0.000 0.473 16 A N 1.716 124.509 122.820 -0.044 0.000 2.566 16 A HA 0.813 5.131 4.320 -0.003 0.000 0.297 16 A C -0.047 177.521 177.584 -0.028 0.000 1.059 16 A CA -0.681 51.337 52.037 -0.032 0.000 0.691 16 A CB 1.275 20.258 19.000 -0.030 0.000 1.282 16 A HN 1.575 nan 8.150 nan 0.000 0.401 17 S N 0.405 116.093 115.700 -0.020 0.000 2.693 17 S HA 0.691 5.160 4.470 -0.003 0.000 0.276 17 S C 0.494 175.087 174.600 -0.011 0.000 1.192 17 S CA -0.080 58.110 58.200 -0.015 0.000 0.994 17 S CB 0.891 64.084 63.200 -0.012 0.000 1.012 17 S HN 2.067 nan 8.310 nan 0.000 0.550 18 V N -0.521 119.388 119.914 -0.008 0.000 2.694 18 V HA 0.541 4.660 4.120 -0.003 0.000 0.306 18 V C 1.463 177.556 176.094 -0.002 0.000 1.054 18 V CA 0.314 62.612 62.300 -0.003 0.000 1.161 18 V CB -0.602 31.221 31.823 -0.001 0.000 0.916 18 V HN 1.999 nan 8.190 nan 0.000 0.490 19 G N 2.185 110.985 108.800 0.001 0.000 2.253 19 G HA2 -0.296 3.663 3.960 -0.003 0.000 0.251 19 G HA3 -0.296 3.663 3.960 -0.003 0.000 0.251 19 G C 0.300 175.200 174.900 -0.001 0.000 0.998 19 G CA 0.538 45.639 45.100 0.001 0.000 0.621 19 G HN 1.291 nan 8.290 nan 0.000 0.524 20 E N 0.566 120.764 120.200 -0.003 0.000 2.392 20 E HA 0.480 4.829 4.350 -0.003 0.000 0.259 20 E C 0.196 176.796 176.600 -0.000 0.000 1.108 20 E CA -0.698 55.700 56.400 -0.004 0.000 0.916 20 E CB 0.279 29.974 29.700 -0.008 0.000 0.989 20 E HN 0.153 nan 8.360 nan 0.000 0.432 21 I N 3.520 124.089 120.570 -0.001 0.000 2.377 21 I HA 0.214 4.382 4.170 -0.003 0.000 0.293 21 I C -0.498 175.624 176.117 0.009 0.000 0.987 21 I CA -0.696 60.606 61.300 0.003 0.000 1.185 21 I CB 1.242 39.237 38.000 -0.010 0.000 1.341 21 I HN 0.292 nan 8.210 nan 0.000 0.455 22 V N 5.606 125.540 119.914 0.034 0.000 2.370 22 V HA 0.332 4.451 4.120 -0.003 0.000 0.283 22 V C 0.326 176.462 176.094 0.069 0.000 1.023 22 V CA -0.493 61.831 62.300 0.040 0.000 0.857 22 V CB 1.675 33.517 31.823 0.033 0.000 0.985 22 V HN 0.762 nan 8.190 nan 0.000 0.443 23 T N 4.754 119.329 114.554 0.035 0.000 2.743 23 T HA 0.556 4.904 4.350 -0.003 0.000 0.293 23 T C 0.269 175.001 174.700 0.054 0.000 0.945 23 T CA -0.146 61.970 62.100 0.028 0.000 1.030 23 T CB 1.181 70.049 68.868 0.000 0.000 0.912 23 T HN 0.859 nan 8.240 nan 0.000 0.483 24 A N 3.447 126.322 122.820 0.092 0.000 2.260 24 A HA 0.595 4.914 4.320 -0.003 0.000 0.312 24 A C 0.411 178.037 177.584 0.071 0.000 1.321 24 A CA -0.623 51.477 52.037 0.105 0.000 0.928 24 A CB 0.313 19.448 19.000 0.225 0.000 1.158 24 A HN 0.674 nan 8.150 nan 0.000 0.542 25 S N 2.335 118.070 115.700 0.057 0.000 2.457 25 S HA 0.440 4.908 4.470 -0.003 0.000 0.289 25 S C -0.040 174.615 174.600 0.092 0.000 1.163 25 S CA -0.235 58.001 58.200 0.059 0.000 1.078 25 S CB 0.488 63.710 63.200 0.036 0.000 0.987 25 S HN 0.578 nan 8.310 nan 0.000 0.482 26 I N 4.375 125.026 120.570 0.134 0.000 2.281 26 I HA 0.235 4.403 4.170 -0.003 0.000 0.293 26 I C -0.358 175.825 176.117 0.110 0.000 1.085 26 I CA -0.470 60.949 61.300 0.197 0.000 1.257 26 I CB 0.298 38.506 38.000 0.347 0.000 1.430 26 I HN 0.408 nan 8.210 nan 0.000 0.489 27 N N 7.849 126.593 118.700 0.075 0.000 2.392 27 N HA 0.536 5.274 4.740 -0.003 0.000 0.283 27 N C -0.546 174.939 175.510 -0.042 0.000 1.003 27 N CA -0.503 52.551 53.050 0.007 0.000 0.892 27 N CB 2.174 40.667 38.487 0.011 0.000 1.193 27 N HN 0.517 nan 8.380 nan 0.000 0.487 28 I N -1.848 118.641 120.570 -0.135 0.000 2.525 28 I HA 0.602 4.771 4.170 -0.003 0.000 0.301 28 I C -0.461 175.560 176.117 -0.161 0.000 0.992 28 I CA -0.681 60.490 61.300 -0.215 0.000 1.162 28 I CB 1.652 39.365 38.000 -0.479 0.000 1.332 28 I HN 0.042 nan 8.210 nan 0.000 0.458 29 K N 3.813 124.134 120.400 -0.131 0.000 2.443 29 K HA 0.378 4.697 4.320 -0.003 0.000 0.252 29 K C -0.857 175.689 176.600 -0.090 0.000 0.933 29 K CA -0.814 55.419 56.287 -0.089 0.000 0.792 29 K CB 1.439 33.911 32.500 -0.048 0.000 1.185 29 K HN 0.750 nan 8.250 nan 0.000 0.425 30 N N 2.136 120.788 118.700 -0.081 0.000 2.725 30 N HA -0.187 4.551 4.740 -0.003 0.000 0.251 30 N C -0.688 174.778 175.510 -0.073 0.000 1.031 30 N CA 0.743 53.754 53.050 -0.065 0.000 0.720 30 N CB -0.810 37.652 38.487 -0.042 0.000 0.930 30 N HN 0.490 nan 8.380 nan 0.000 0.543 31 I N 1.377 121.880 120.570 -0.112 0.000 2.281 31 I HA 0.063 4.231 4.170 -0.003 0.000 0.293 31 I C 0.921 177.008 176.117 -0.049 0.000 1.085 31 I CA -0.117 61.124 61.300 -0.098 0.000 1.257 31 I CB 0.062 37.947 38.000 -0.192 0.000 1.430 31 I HN -0.078 nan 8.210 nan 0.000 0.489 32 T N 7.325 121.839 114.554 -0.066 0.000 2.831 32 T HA -0.017 4.332 4.350 -0.003 0.000 0.291 32 T C 0.976 175.552 174.700 -0.206 0.000 0.981 32 T CA 0.181 62.203 62.100 -0.129 0.000 1.174 32 T CB -0.216 68.585 68.868 -0.112 0.000 0.929 32 T HN 0.542 nan 8.240 nan 0.000 0.532 33 N N 0.509 118.972 118.700 -0.396 0.000 2.714 33 N HA -0.187 4.551 4.740 -0.003 0.000 0.250 33 N C -0.231 175.136 175.510 -0.238 0.000 1.117 33 N CA 0.387 52.989 53.050 -0.748 0.000 0.719 33 N CB -1.821 35.921 38.487 -1.242 0.000 1.081 33 N HN 0.701 nan 8.380 nan 0.000 0.557 34 F N 1.835 121.698 119.950 -0.145 0.000 2.623 34 F HA 0.059 4.584 4.527 -0.003 0.000 0.383 34 F C 1.641 177.565 175.800 0.206 0.000 1.077 34 F CA 1.009 59.011 58.000 0.003 0.000 1.268 34 F CB 0.613 39.594 39.000 -0.032 0.000 1.053 34 F HN 0.163 nan 8.300 nan 0.000 0.571 35 S N 2.974 118.349 115.700 -0.541 0.000 2.687 35 S HA 0.629 5.098 4.470 -0.003 0.000 0.247 35 S C 0.290 174.415 174.600 -0.791 0.000 1.050 35 S CA 0.118 58.092 58.200 -0.377 0.000 1.063 35 S CB 0.009 63.249 63.200 0.067 0.000 1.039 35 S HN 1.365 nan 8.310 nan 0.000 0.580 36 G N 0.243 108.262 108.800 -1.301 0.000 2.320 36 G HA2 0.430 4.389 3.960 -0.003 0.000 0.297 36 G HA3 0.430 4.389 3.960 -0.003 0.000 0.297 36 G C -1.168 173.609 174.900 -0.205 0.000 1.344 36 G CA -0.145 44.562 45.100 -0.657 0.000 0.851 36 G HN 1.343 nan 8.290 nan 0.000 0.567 37 C N -1.430 117.926 119.300 0.095 0.000 3.285 37 C HA 0.897 5.356 4.460 -0.003 0.000 0.325 37 C C -0.891 174.163 174.990 0.106 0.000 1.304 37 C CA -0.845 58.267 59.018 0.158 0.000 1.319 37 C CB 1.267 29.097 27.740 0.150 0.000 1.640 37 C HN 1.218 nan 8.230 nan 0.000 0.477 38 Q N 1.212 121.021 119.800 0.016 0.000 2.340 38 Q HA 0.851 5.190 4.340 -0.003 0.000 0.268 38 Q C -1.833 173.997 176.000 -0.283 0.000 1.031 38 Q CA -0.590 55.154 55.803 -0.099 0.000 0.804 38 Q CB 1.561 30.310 28.738 0.019 0.000 1.286 38 Q HN 0.865 nan 8.270 nan 0.000 0.448 39 L N 3.030 123.954 121.223 -0.498 0.000 2.422 39 L HA 0.561 4.900 4.340 -0.003 0.000 0.264 39 L C -0.751 175.939 176.870 -0.300 0.000 0.984 39 L CA -0.883 53.631 54.840 -0.543 0.000 0.819 39 L CB 2.377 43.949 42.059 -0.812 0.000 1.330 39 L HN 0.662 nan 8.230 nan 0.000 0.410 40 N N 3.705 122.391 118.700 -0.025 0.000 2.531 40 N HA 0.391 5.130 4.740 -0.003 0.000 0.268 40 N C -1.659 174.051 175.510 0.333 0.000 1.023 40 N CA -0.357 52.770 53.050 0.129 0.000 0.896 40 N CB 1.791 40.325 38.487 0.078 0.000 1.233 40 N HN 0.621 nan 8.380 nan 0.000 0.512 41 M N 3.254 123.069 119.600 0.358 0.000 2.227 41 M HA 0.322 4.801 4.480 -0.003 0.000 0.335 41 M C -1.092 175.359 176.300 0.253 0.000 1.053 41 M CA -0.657 54.835 55.300 0.319 0.000 0.973 41 M CB 1.201 34.014 32.600 0.356 0.000 1.623 41 M HN 0.255 nan 8.290 nan 0.000 0.434 42 K N 5.045 125.530 120.400 0.142 0.000 2.206 42 K HA 0.519 4.838 4.320 -0.003 0.000 0.264 42 K C -1.892 174.759 176.600 0.085 0.000 0.967 42 K CA -0.227 56.098 56.287 0.064 0.000 0.844 42 K CB 0.865 33.367 32.500 0.003 0.000 1.099 42 K HN 0.572 nan 8.250 nan 0.000 0.441 43 Y N -0.546 119.736 120.300 -0.029 0.000 2.638 43 Y HA 0.518 5.066 4.550 -0.002 0.000 0.339 43 Y C -0.880 174.977 175.900 -0.070 0.000 1.084 43 Y CA -1.488 56.542 58.100 -0.117 0.000 1.068 43 Y CB 1.123 39.441 38.460 -0.237 0.000 1.294 43 Y HN 0.443 nan 8.280 nan 0.000 0.480 44 D N 3.125 123.522 120.400 -0.005 0.000 2.339 44 D HA 0.261 4.900 4.640 -0.003 0.000 0.241 44 D C -1.857 174.468 176.300 0.042 0.000 1.183 44 D CA -2.654 51.318 54.000 -0.047 0.000 0.859 44 D CB 1.598 42.390 40.800 -0.013 0.000 1.067 44 D HN 0.429 nan 8.370 nan 0.000 0.484 45 P HA 0.015 nan 4.420 nan 0.000 0.237 45 P C 0.721 178.074 177.300 0.087 0.000 1.178 45 P CA 0.261 63.411 63.100 0.085 0.000 0.766 45 P CB 0.325 32.009 31.700 -0.027 0.000 0.876 46 A N -0.447 122.397 122.820 0.041 0.000 2.169 46 A HA 0.102 4.421 4.320 -0.003 0.000 0.212 46 A C 2.000 179.607 177.584 0.038 0.000 1.153 46 A CA 0.898 52.955 52.037 0.034 0.000 0.756 46 A CB -0.675 18.333 19.000 0.014 0.000 0.813 46 A HN 0.100 nan 8.150 nan 0.000 0.471 47 V N -1.102 118.841 119.914 0.049 0.000 3.013 47 V HA 0.296 4.414 4.120 -0.003 0.000 0.238 47 V C 0.447 176.558 176.094 0.028 0.000 1.161 47 V CA 0.502 62.818 62.300 0.027 0.000 1.170 47 V CB -0.043 31.782 31.823 0.003 0.000 0.917 47 V HN 0.355 nan 8.190 nan 0.000 0.478 48 L N 0.571 121.835 121.223 0.067 0.000 2.370 48 L HA 0.632 4.971 4.340 -0.003 0.000 0.266 48 L C -0.756 176.213 176.870 0.165 0.000 1.002 48 L CA -0.253 54.619 54.840 0.054 0.000 0.818 48 L CB 2.217 44.164 42.059 -0.186 0.000 1.325 48 L HN 0.144 nan 8.230 nan 0.000 0.418 49 Q N 3.657 123.540 119.800 0.137 0.000 2.309 49 Q HA 0.424 4.762 4.340 -0.003 0.000 0.270 49 Q C -2.623 173.312 176.000 -0.107 0.000 1.023 49 Q CA -1.798 54.045 55.803 0.067 0.000 0.758 49 Q CB 2.800 31.564 28.738 0.045 0.000 1.247 49 Q HN 0.218 nan 8.270 nan 0.000 0.455 50 P HA 0.049 nan 4.420 nan 0.000 0.276 50 P C -0.707 176.167 177.300 -0.711 0.000 1.243 50 P CA -0.011 62.496 63.100 -0.988 0.000 0.768 50 P CB 0.946 31.771 31.700 -1.457 0.000 0.856 51 V N 0.692 120.295 119.914 -0.520 0.000 2.914 51 V HA 0.715 4.834 4.120 -0.003 0.000 0.314 51 V C 0.414 176.561 176.094 0.088 0.000 1.084 51 V CA -0.875 61.362 62.300 -0.104 0.000 0.963 51 V CB 1.312 33.094 31.823 -0.068 0.000 1.025 51 V HN 0.626 nan 8.190 nan 0.000 0.432 52 T N 0.870 115.546 114.554 0.203 0.000 2.766 52 T HA 0.350 4.698 4.350 -0.003 0.000 0.295 52 T C 0.538 175.258 174.700 0.034 0.000 1.024 52 T CA -0.108 62.072 62.100 0.133 0.000 1.018 52 T CB 0.613 69.495 68.868 0.023 0.000 1.002 52 T HN 0.980 nan 8.240 nan 0.000 0.532 53 S N 0.989 116.691 115.700 0.004 0.000 2.558 53 S HA 0.259 4.727 4.470 -0.003 0.000 0.288 53 S C 1.116 175.709 174.600 -0.011 0.000 1.318 53 S CA 0.163 58.356 58.200 -0.013 0.000 1.056 53 S CB -0.066 63.121 63.200 -0.022 0.000 0.853 53 S HN 0.961 nan 8.310 nan 0.000 0.505 54 S N 0.786 116.479 115.700 -0.011 0.000 2.857 54 S HA -0.204 4.265 4.470 -0.003 0.000 0.268 54 S C 1.107 175.704 174.600 -0.004 0.000 1.297 54 S CA 1.366 59.561 58.200 -0.009 0.000 1.280 54 S CB -1.815 61.378 63.200 -0.011 0.000 1.562 54 S HN 2.035 nan 8.310 nan 0.000 0.661 55 G N -0.447 108.353 108.800 -0.001 0.000 2.141 55 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.231 55 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.231 55 G C 0.106 175.012 174.900 0.011 0.000 0.984 55 G CA 0.219 45.320 45.100 0.000 0.000 0.660 55 G HN 2.013 nan 8.290 nan 0.000 0.525 56 V N -1.213 118.715 119.914 0.022 0.000 2.432 56 V HA 0.872 4.991 4.120 -0.003 0.000 0.275 56 V C 0.848 176.984 176.094 0.070 0.000 1.043 56 V CA -0.456 61.863 62.300 0.032 0.000 0.925 56 V CB 0.990 32.825 31.823 0.020 0.000 0.985 56 V HN 1.852 nan 8.190 nan 0.000 0.466 57 A N 4.830 127.688 122.820 0.064 0.000 2.565 57 A HA 0.305 4.623 4.320 -0.003 0.000 0.237 57 A C -0.040 177.655 177.584 0.186 0.000 1.053 57 A CA 0.071 52.163 52.037 0.092 0.000 0.755 57 A CB -0.437 18.602 19.000 0.065 0.000 0.980 57 A HN 0.853 nan 8.150 nan 0.000 0.506 58 Y N 1.305 121.582 120.300 -0.039 0.000 2.578 58 Y HA 0.263 4.811 4.550 -0.002 0.000 0.339 58 Y C 1.691 177.596 175.900 0.007 0.000 1.231 58 Y CA 0.514 58.597 58.100 -0.028 0.000 1.461 58 Y CB 0.309 38.748 38.460 -0.035 0.000 1.323 58 Y HN 0.886 nan 8.280 nan 0.000 0.590 59 T N -1.250 113.384 114.554 0.133 0.000 2.819 59 T HA 0.293 4.641 4.350 -0.003 0.000 0.271 59 T C 1.308 176.063 174.700 0.092 0.000 0.986 59 T CA -0.899 61.258 62.100 0.095 0.000 0.989 59 T CB 1.223 70.118 68.868 0.045 0.000 1.396 59 T HN 0.546 nan 8.240 nan 0.000 0.597 60 K N 0.386 120.828 120.400 0.071 0.000 2.059 60 K HA -0.164 4.155 4.320 -0.003 0.000 0.212 60 K C 1.940 178.575 176.600 0.057 0.000 1.050 60 K CA 2.212 58.542 56.287 0.071 0.000 0.927 60 K CB -0.657 31.873 32.500 0.051 0.000 0.714 60 K HN 0.697 nan 8.250 nan 0.000 0.447 61 S N -0.243 115.468 115.700 0.018 0.000 2.572 61 S HA 0.083 4.551 4.470 -0.003 0.000 0.228 61 S C -0.062 174.498 174.600 -0.066 0.000 0.963 61 S CA -0.622 57.575 58.200 -0.004 0.000 0.939 61 S CB 0.325 63.521 63.200 -0.007 0.000 0.804 61 S HN 0.093 nan 8.310 nan 0.000 0.480 62 T N 5.766 120.243 114.554 -0.127 0.000 2.779 62 T HA 0.333 4.682 4.350 -0.003 0.000 0.296 62 T C 0.239 174.687 174.700 -0.420 0.000 0.938 62 T CA -0.324 61.563 62.100 -0.354 0.000 1.119 62 T CB 0.459 68.963 68.868 -0.607 0.000 0.891 62 T HN 0.533 nan 8.240 nan 0.000 0.526 63 M N 5.280 124.663 119.600 -0.362 0.000 2.314 63 M HA 0.524 5.002 4.480 -0.003 0.000 0.342 63 M C -2.654 173.381 176.300 -0.443 0.000 1.171 63 M CA -2.987 52.124 55.300 -0.314 0.000 1.098 63 M CB 0.285 32.771 32.600 -0.190 0.000 1.559 63 M HN 0.154 nan 8.290 nan 0.000 0.459 64 P HA 0.198 nan 4.420 nan 0.000 0.270 64 P C 0.144 177.300 177.300 -0.240 0.000 1.227 64 P CA -0.039 62.865 63.100 -0.326 0.000 0.788 64 P CB -0.101 31.245 31.700 -0.589 0.000 0.926 65 G N -0.272 108.449 108.800 -0.132 0.000 2.569 65 G HA2 0.417 4.376 3.960 -0.003 0.000 0.249 65 G HA3 0.417 4.376 3.960 -0.003 0.000 0.249 65 G C -0.092 174.757 174.900 -0.085 0.000 1.216 65 G CA -0.127 44.915 45.100 -0.097 0.000 0.845 65 G HN 0.689 nan 8.290 nan 0.000 0.568 66 A N -0.004 122.782 122.820 -0.057 0.000 2.425 66 A HA 0.629 4.947 4.320 -0.003 0.000 0.242 66 A C 1.033 178.611 177.584 -0.011 0.000 1.077 66 A CA 0.561 52.580 52.037 -0.030 0.000 0.781 66 A CB 0.297 19.287 19.000 -0.016 0.000 1.020 66 A HN 1.292 nan 8.150 nan 0.000 0.494 67 G N -0.869 107.936 108.800 0.009 0.000 2.940 67 G HA2 0.431 4.390 3.960 -0.003 0.000 0.164 67 G HA3 0.431 4.390 3.960 -0.003 0.000 0.164 67 G C 0.859 175.778 174.900 0.032 0.000 1.326 67 G CA 0.609 45.722 45.100 0.022 0.000 1.020 67 G HN 1.172 nan 8.290 nan 0.000 0.586 68 T N -1.867 112.711 114.554 0.040 0.000 3.040 68 T HA 0.352 4.700 4.350 -0.003 0.000 0.250 68 T C 0.956 175.702 174.700 0.076 0.000 1.058 68 T CA 0.429 62.559 62.100 0.049 0.000 0.988 68 T CB -0.570 68.321 68.868 0.039 0.000 0.993 68 T HN 0.607 nan 8.240 nan 0.000 0.519 69 I N -2.670 117.952 120.570 0.087 0.000 3.239 69 I HA 0.575 4.744 4.170 -0.003 0.000 0.314 69 I C -0.154 176.037 176.117 0.124 0.000 1.126 69 I CA -2.008 59.373 61.300 0.137 0.000 0.973 69 I CB 1.556 39.645 38.000 0.149 0.000 1.252 69 I HN -0.083 nan 8.210 nan 0.000 0.463 70 L N 0.496 121.801 121.223 0.137 0.000 4.040 70 L HA -0.210 4.129 4.340 -0.003 0.000 0.410 70 L C 0.211 177.139 176.870 0.097 0.000 1.187 70 L CA 0.248 55.046 54.840 -0.069 0.000 0.956 70 L CB -1.868 40.086 42.059 -0.175 0.000 2.022 70 L HN 0.772 nan 8.230 nan 0.000 0.897 71 N N -1.164 117.665 118.700 0.215 0.000 2.205 71 N HA 0.133 4.872 4.740 -0.003 0.000 0.201 71 N C 0.595 176.218 175.510 0.189 0.000 1.128 71 N CA 0.199 53.347 53.050 0.164 0.000 0.867 71 N CB 0.660 39.212 38.487 0.109 0.000 0.996 71 N HN 0.262 nan 8.380 nan 0.000 0.503 72 S N 0.904 116.799 115.700 0.324 0.000 2.669 72 S HA 0.114 4.583 4.470 -0.003 0.000 0.270 72 S C 0.031 174.569 174.600 -0.105 0.000 1.225 72 S CA -0.646 57.617 58.200 0.105 0.000 0.991 72 S CB 0.867 64.167 63.200 0.167 0.000 0.987 72 S HN 0.258 nan 8.310 nan 0.000 0.552 73 D N 0.015 120.144 120.400 -0.452 0.000 2.801 73 D HA 0.147 4.785 4.640 -0.003 0.000 0.232 73 D C -0.726 175.076 176.300 -0.829 0.000 1.128 73 D CA -0.092 53.610 54.000 -0.497 0.000 1.003 73 D CB -0.873 39.687 40.800 -0.400 0.000 1.110 73 D HN 0.275 nan 8.370 nan 0.000 0.477 74 F N 0.303 120.084 119.950 -0.282 0.000 2.881 74 F HA 0.265 4.791 4.527 -0.003 0.000 0.343 74 F C 0.560 176.297 175.800 -0.105 0.000 1.233 74 F CA -1.198 56.589 58.000 -0.356 0.000 1.262 74 F CB -0.390 38.050 39.000 -0.933 0.000 0.980 74 F HN -0.009 nan 8.300 nan 0.000 0.506 75 N N 1.927 120.668 118.700 0.068 0.000 2.681 75 N HA -0.236 4.503 4.740 -0.003 0.000 0.259 75 N C -0.667 174.926 175.510 0.139 0.000 1.066 75 N CA 0.055 53.152 53.050 0.079 0.000 0.717 75 N CB -0.962 37.555 38.487 0.050 0.000 0.885 75 N HN 0.378 nan 8.380 nan 0.000 0.547 76 L N 1.239 122.570 121.223 0.179 0.000 2.462 76 L HA 0.212 4.551 4.340 -0.003 0.000 0.272 76 L C 0.982 177.880 176.870 0.047 0.000 1.166 76 L CA 0.374 55.300 54.840 0.143 0.000 0.880 76 L CB 0.334 42.466 42.059 0.121 0.000 1.142 76 L HN 0.353 nan 8.230 nan 0.000 0.473 77 R N 4.490 124.995 120.500 0.009 0.000 2.297 77 R HA 0.404 4.743 4.340 -0.003 0.000 0.308 77 R C -1.042 175.257 176.300 -0.002 0.000 1.029 77 R CA -0.377 55.719 56.100 -0.007 0.000 0.929 77 R CB 0.604 30.886 30.300 -0.030 0.000 1.046 77 R HN 0.721 nan 8.270 nan 0.000 0.461 78 Q N 3.243 123.049 119.800 0.009 0.000 2.275 78 Q HA 0.397 4.736 4.340 -0.003 0.000 0.266 78 Q C -1.558 174.461 176.000 0.031 0.000 1.002 78 Q CA -0.819 54.999 55.803 0.026 0.000 0.761 78 Q CB 2.765 31.506 28.738 0.005 0.000 1.255 78 Q HN 0.343 nan 8.270 nan 0.000 0.446 79 V N 0.639 120.593 119.914 0.065 0.000 2.925 79 V HA 0.915 5.034 4.120 -0.003 0.000 0.311 79 V C -0.981 175.183 176.094 0.116 0.000 1.104 79 V CA -0.823 61.515 62.300 0.064 0.000 0.954 79 V CB 1.988 33.841 31.823 0.051 0.000 1.022 79 V HN 0.807 nan 8.190 nan 0.000 0.427 80 A N 1.935 124.810 122.820 0.093 0.000 2.435 80 A HA 0.870 5.188 4.320 -0.003 0.000 0.304 80 A C -1.409 176.240 177.584 0.109 0.000 1.064 80 A CA -0.394 51.726 52.037 0.139 0.000 0.727 80 A CB 1.810 20.865 19.000 0.093 0.000 1.284 80 A HN 0.822 nan 8.150 nan 0.000 0.415 81 D N 1.397 121.879 120.400 0.137 0.000 2.328 81 D HA 0.231 4.870 4.640 -0.003 0.000 0.243 81 D C -1.225 175.158 176.300 0.138 0.000 1.324 81 D CA -0.300 53.766 54.000 0.110 0.000 0.966 81 D CB 0.290 41.141 40.800 0.086 0.000 1.324 81 D HN 0.411 nan 8.370 nan 0.000 0.549 82 N N 1.825 120.616 118.700 0.152 0.000 2.473 82 N HA 0.245 4.983 4.740 -0.003 0.000 0.291 82 N C -0.830 174.766 175.510 0.144 0.000 1.083 82 N CA -0.401 52.763 53.050 0.189 0.000 0.951 82 N CB 1.664 40.303 38.487 0.253 0.000 1.164 82 N HN 0.346 nan 8.380 nan 0.000 0.480 83 D N 2.367 122.846 120.400 0.132 0.000 2.472 83 D HA 0.219 4.858 4.640 -0.003 0.000 0.234 83 D C 0.760 177.111 176.300 0.086 0.000 1.088 83 D CA -0.401 53.651 54.000 0.087 0.000 0.882 83 D CB 0.497 41.330 40.800 0.054 0.000 1.037 83 D HN 0.400 nan 8.370 nan 0.000 0.520 84 L N 2.296 123.585 121.223 0.109 0.000 2.313 84 L HA 0.047 4.385 4.340 -0.003 0.000 0.214 84 L C 2.225 179.138 176.870 0.072 0.000 1.119 84 L CA 0.405 55.328 54.840 0.137 0.000 0.809 84 L CB -0.023 42.131 42.059 0.160 0.000 0.933 84 L HN 0.445 nan 8.230 nan 0.000 0.449 85 E N 1.172 121.395 120.200 0.039 0.000 2.106 85 E HA -0.206 4.143 4.350 -0.003 0.000 0.192 85 E C 1.777 178.359 176.600 -0.031 0.000 0.984 85 E CA 1.110 57.517 56.400 0.012 0.000 0.806 85 E CB 0.226 29.934 29.700 0.014 0.000 0.750 85 E HN 0.452 nan 8.360 nan 0.000 0.458 86 K N -0.845 119.525 120.400 -0.050 0.000 2.361 86 K HA 0.084 4.403 4.320 -0.003 0.000 0.196 86 K C 0.747 177.216 176.600 -0.218 0.000 1.039 86 K CA 0.543 56.774 56.287 -0.094 0.000 1.001 86 K CB 0.571 33.037 32.500 -0.057 0.000 0.795 86 K HN 0.254 nan 8.250 nan 0.000 0.495 87 G N 2.418 111.029 108.800 -0.315 0.000 2.341 87 G HA2 -0.229 3.729 3.960 -0.003 0.000 0.278 87 G HA3 -0.229 3.729 3.960 -0.003 0.000 0.278 87 G C -0.306 174.192 174.900 -0.669 0.000 1.111 87 G CA -0.263 44.282 45.100 -0.926 0.000 0.982 87 G HN 0.213 nan 8.290 nan 0.000 0.502 88 I N 0.337 120.823 120.570 -0.139 0.000 2.418 88 I HA 0.449 4.617 4.170 -0.003 0.000 0.287 88 I C 0.411 176.688 176.117 0.266 0.000 1.008 88 I CA -0.915 60.434 61.300 0.081 0.000 1.104 88 I CB 1.617 39.651 38.000 0.056 0.000 1.264 88 I HN 0.018 nan 8.210 nan 0.000 0.438 89 L N 5.853 127.307 121.223 0.386 0.000 2.282 89 L HA 0.477 4.815 4.340 -0.003 0.000 0.288 89 L C -0.448 176.640 176.870 0.363 0.000 1.033 89 L CA -0.378 54.714 54.840 0.420 0.000 0.807 89 L CB 1.356 43.716 42.059 0.502 0.000 1.209 89 L HN 0.576 nan 8.230 nan 0.000 0.423 90 N N 3.418 122.307 118.700 0.315 0.000 2.399 90 N HA 0.672 5.411 4.740 -0.003 0.000 0.284 90 N C -1.320 174.355 175.510 0.275 0.000 1.025 90 N CA -0.494 52.675 53.050 0.199 0.000 0.885 90 N CB 1.297 39.859 38.487 0.124 0.000 1.339 90 N HN 0.403 nan 8.380 nan 0.000 0.487 91 F N 0.186 120.205 119.950 0.116 0.000 2.631 91 F HA 0.712 5.238 4.527 -0.003 0.000 0.308 91 F C -1.181 174.661 175.800 0.070 0.000 1.097 91 F CA -0.933 57.117 58.000 0.085 0.000 0.952 91 F CB 1.392 40.444 39.000 0.086 0.000 1.307 91 F HN 0.129 nan 8.300 nan 0.000 0.450 92 S N 1.588 117.426 115.700 0.230 0.000 2.500 92 S HA 0.633 5.101 4.470 -0.003 0.000 0.301 92 S C -1.241 173.470 174.600 0.184 0.000 1.092 92 S CA -0.858 57.423 58.200 0.135 0.000 1.030 92 S CB 1.606 64.850 63.200 0.074 0.000 1.031 92 S HN 0.687 nan 8.310 nan 0.000 0.483 93 K N 1.832 122.316 120.400 0.141 0.000 2.687 93 K HA 0.672 4.990 4.320 -0.003 0.000 0.249 93 K C -1.619 174.947 176.600 -0.056 0.000 0.994 93 K CA -0.294 56.041 56.287 0.080 0.000 0.913 93 K CB 1.036 33.641 32.500 0.176 0.000 1.202 93 K HN 0.763 nan 8.250 nan 0.000 0.460 94 A N 3.059 125.795 122.820 -0.140 0.000 2.566 94 A HA 0.474 4.793 4.320 -0.003 0.000 0.297 94 A C -1.852 175.604 177.584 -0.212 0.000 1.059 94 A CA -0.740 51.142 52.037 -0.259 0.000 0.691 94 A CB 0.540 19.392 19.000 -0.248 0.000 1.282 94 A HN 0.504 nan 8.150 nan 0.000 0.401 95 Y N 1.248 121.425 120.300 -0.206 0.000 2.425 95 Y HA 0.282 4.831 4.550 -0.002 0.000 0.331 95 Y C 1.487 177.299 175.900 -0.146 0.000 1.157 95 Y CA -0.004 57.988 58.100 -0.179 0.000 1.372 95 Y CB 0.775 39.031 38.460 -0.340 0.000 1.253 95 Y HN 0.313 nan 8.280 nan 0.000 0.536 96 V N 0.519 120.488 119.914 0.092 0.000 2.949 96 V HA -0.038 4.080 4.120 -0.003 0.000 0.245 96 V C 0.793 176.907 176.094 0.034 0.000 1.086 96 V CA 0.775 63.087 62.300 0.019 0.000 1.097 96 V CB 0.065 31.892 31.823 0.006 0.000 0.762 96 V HN 0.664 nan 8.190 nan 0.000 0.470 97 S N 1.469 117.212 115.700 0.072 0.000 4.139 97 S HA 0.312 4.781 4.470 -0.003 0.000 0.215 97 S C 1.222 175.859 174.600 0.063 0.000 1.390 97 S CA -0.050 58.194 58.200 0.074 0.000 0.885 97 S CB -0.152 63.120 63.200 0.119 0.000 1.560 97 S HN 0.330 nan 8.310 nan 0.000 0.449 98 L N 0.778 122.021 121.223 0.034 0.000 2.179 98 L HA -0.064 4.274 4.340 -0.003 0.000 0.208 98 L C 2.551 179.386 176.870 -0.058 0.000 1.096 98 L CA 0.872 55.738 54.840 0.042 0.000 0.779 98 L CB -0.299 41.792 42.059 0.054 0.000 0.922 98 L HN 0.474 nan 8.230 nan 0.000 0.443 99 D N 0.686 121.046 120.400 -0.068 0.000 2.097 99 D HA -0.223 4.415 4.640 -0.003 0.000 0.195 99 D C 1.409 177.635 176.300 -0.123 0.000 0.989 99 D CA 1.705 55.633 54.000 -0.119 0.000 0.827 99 D CB 0.157 40.912 40.800 -0.074 0.000 0.966 99 D HN 0.270 nan 8.370 nan 0.000 0.456 100 D N -0.540 119.847 120.400 -0.023 0.000 2.104 100 D HA -0.195 4.443 4.640 -0.003 0.000 0.194 100 D C 1.827 178.110 176.300 -0.029 0.000 0.994 100 D CA 0.822 54.860 54.000 0.064 0.000 0.830 100 D CB -0.715 40.235 40.800 0.250 0.000 0.959 100 D HN 0.345 nan 8.370 nan 0.000 0.452 101 Y N 1.642 121.686 120.300 -0.427 0.000 2.145 101 Y HA -0.125 4.423 4.550 -0.003 0.000 0.286 101 Y C 2.169 177.722 175.900 -0.578 0.000 1.145 101 Y CA 1.453 59.022 58.100 -0.885 0.000 1.148 101 Y CB -0.148 37.829 38.460 -0.805 0.000 0.981 101 Y HN -0.149 nan 8.280 nan 0.000 0.507 102 R N -1.105 118.925 120.500 -0.783 0.000 2.091 102 R HA -0.144 4.195 4.340 -0.003 0.000 0.238 102 R C 2.121 177.916 176.300 -0.841 0.000 1.136 102 R CA 1.927 57.154 56.100 -1.454 0.000 0.959 102 R CB -0.739 28.782 30.300 -1.300 0.000 0.856 102 R HN 0.280 nan 8.270 nan 0.000 0.437 103 T N 0.896 115.176 114.554 -0.457 0.000 2.821 103 T HA -0.093 4.256 4.350 -0.003 0.000 0.267 103 T C 1.905 176.511 174.700 -0.157 0.000 1.046 103 T CA 1.234 63.186 62.100 -0.247 0.000 1.139 103 T CB -0.170 68.614 68.868 -0.140 0.000 0.871 103 T HN 0.371 nan 8.240 nan 0.000 0.454 104 A N 1.294 124.035 122.820 -0.133 0.000 2.024 104 A HA 0.323 4.641 4.320 -0.003 0.000 0.220 104 A C 1.842 179.408 177.584 -0.031 0.000 1.164 104 A CA 1.422 53.448 52.037 -0.018 0.000 0.643 104 A CB -1.059 17.999 19.000 0.097 0.000 0.806 104 A HN 1.058 nan 8.150 nan 0.000 0.451 105 A N -2.452 120.306 122.820 -0.103 0.000 2.640 105 A HA 0.075 4.394 4.320 -0.003 0.000 0.300 105 A C 0.676 178.333 177.584 0.121 0.000 1.499 105 A CA 1.238 53.319 52.037 0.073 0.000 0.759 105 A CB -1.902 17.120 19.000 0.037 0.000 1.048 105 A HN 2.174 nan 8.150 nan 0.000 0.450 106 A N 0.126 123.008 122.820 0.103 0.000 3.410 106 A HA 0.629 4.948 4.320 -0.003 0.000 0.276 106 A C -1.834 175.797 177.584 0.079 0.000 0.995 106 A CA -0.399 51.692 52.037 0.090 0.000 0.934 106 A CB 0.525 19.593 19.000 0.114 0.000 1.191 106 A HN 0.558 nan 8.150 nan 0.000 0.511 107 P HA 0.236 nan 4.420 nan 0.000 0.271 107 P C -0.539 176.837 177.300 0.126 0.000 1.218 107 P CA 0.155 63.217 63.100 -0.063 0.000 0.780 107 P CB 0.817 32.231 31.700 -0.478 0.000 0.901 108 E N 1.729 122.139 120.200 0.349 0.000 1.924 108 E HA 0.083 4.432 4.350 -0.003 0.000 0.261 108 E C 0.617 177.359 176.600 0.237 0.000 1.088 108 E CA -0.072 56.517 56.400 0.314 0.000 0.909 108 E CB 0.303 30.264 29.700 0.435 0.000 1.112 108 E HN 0.430 nan 8.360 nan 0.000 0.425 109 Q N 0.713 120.563 119.800 0.082 0.000 2.396 109 Q HA 0.074 4.413 4.340 -0.003 0.000 0.209 109 Q C 0.041 175.982 176.000 -0.098 0.000 0.906 109 Q CA 0.647 56.445 55.803 -0.010 0.000 0.927 109 Q CB 0.892 29.605 28.738 -0.042 0.000 1.069 109 Q HN 0.213 nan 8.270 nan 0.000 0.523 110 T N 0.144 114.661 114.554 -0.063 0.000 2.971 110 T HA 0.662 5.011 4.350 -0.003 0.000 0.304 110 T C -0.487 174.183 174.700 -0.050 0.000 1.038 110 T CA -0.317 61.736 62.100 -0.079 0.000 1.007 110 T CB 1.875 70.716 68.868 -0.044 0.000 1.055 110 T HN 0.343 nan 8.240 nan 0.000 0.451 111 G N 1.161 109.918 108.800 -0.072 0.000 2.320 111 G HA2 0.406 4.364 3.960 -0.003 0.000 0.297 111 G HA3 0.406 4.364 3.960 -0.003 0.000 0.297 111 G C -1.189 173.686 174.900 -0.042 0.000 1.344 111 G CA -0.832 44.248 45.100 -0.032 0.000 0.851 111 G HN 0.617 nan 8.290 nan 0.000 0.567 112 T N 1.297 115.848 114.554 -0.004 0.000 2.729 112 T HA 0.399 4.748 4.350 -0.003 0.000 0.296 112 T C 1.840 176.556 174.700 0.028 0.000 0.928 112 T CA 0.299 62.406 62.100 0.012 0.000 1.045 112 T CB 1.281 70.163 68.868 0.023 0.000 0.902 112 T HN 1.453 nan 8.240 nan 0.000 0.500 113 V N 1.052 120.989 119.914 0.039 0.000 2.719 113 V HA 0.549 4.668 4.120 -0.003 0.000 0.252 113 V C 0.773 176.932 176.094 0.107 0.000 1.065 113 V CA 0.877 63.232 62.300 0.091 0.000 1.086 113 V CB -0.983 30.917 31.823 0.128 0.000 0.700 113 V HN 0.989 nan 8.190 nan 0.000 0.467 114 A N -1.257 121.622 122.820 0.098 0.000 2.567 114 A HA 0.728 5.046 4.320 -0.003 0.000 0.291 114 A C -1.324 176.283 177.584 0.037 0.000 1.048 114 A CA -0.131 51.928 52.037 0.036 0.000 0.661 114 A CB 1.465 20.453 19.000 -0.020 0.000 1.288 114 A HN 0.512 nan 8.150 nan 0.000 0.424 115 V N 0.447 120.349 119.914 -0.021 0.000 2.709 115 V HA 0.632 4.751 4.120 -0.003 0.000 0.308 115 V C -0.738 175.319 176.094 -0.060 0.000 1.062 115 V CA -0.596 61.695 62.300 -0.014 0.000 0.901 115 V CB 1.814 33.627 31.823 -0.016 0.000 1.003 115 V HN 0.863 nan 8.190 nan 0.000 0.425 116 V N 4.673 124.535 119.914 -0.086 0.000 2.409 116 V HA 0.443 4.562 4.120 -0.003 0.000 0.291 116 V C -0.061 175.797 176.094 -0.393 0.000 1.020 116 V CA -0.941 61.190 62.300 -0.282 0.000 0.848 116 V CB 1.686 33.269 31.823 -0.401 0.000 0.990 116 V HN 0.804 nan 8.190 nan 0.000 0.430 117 K N 4.522 124.673 120.400 -0.415 0.000 2.201 117 K HA 0.613 4.932 4.320 -0.003 0.000 0.278 117 K C -1.325 174.947 176.600 -0.545 0.000 1.027 117 K CA -0.224 55.877 56.287 -0.310 0.000 0.909 117 K CB 1.281 33.688 32.500 -0.156 0.000 1.062 117 K HN 0.425 nan 8.250 nan 0.000 0.465 118 F N 1.895 121.732 119.950 -0.189 0.000 2.467 118 F HA 0.292 4.817 4.527 -0.002 0.000 0.336 118 F C 0.381 176.094 175.800 -0.144 0.000 1.123 118 F CA -0.820 57.046 58.000 -0.224 0.000 0.964 118 F CB 1.666 40.525 39.000 -0.235 0.000 1.136 118 F HN 0.259 nan 8.300 nan 0.000 0.447 119 K N 3.076 123.507 120.400 0.051 0.000 2.258 119 K HA 0.493 4.811 4.320 -0.003 0.000 0.284 119 K C -0.970 175.655 176.600 0.040 0.000 1.051 119 K CA -0.424 55.880 56.287 0.028 0.000 0.923 119 K CB 0.966 33.468 32.500 0.003 0.000 1.046 119 K HN 0.486 nan 8.250 nan 0.000 0.474 120 V N 7.291 127.218 119.914 0.021 0.000 2.439 120 V HA 0.026 4.145 4.120 -0.003 0.000 0.271 120 V C 1.136 177.236 176.094 0.010 0.000 1.040 120 V CA 0.037 62.341 62.300 0.008 0.000 1.002 120 V CB 0.760 32.579 31.823 -0.007 0.000 1.000 120 V HN 0.820 nan 8.190 nan 0.000 0.477 121 L N 3.477 124.710 121.223 0.015 0.000 2.463 121 L HA 0.354 4.692 4.340 -0.003 0.000 0.219 121 L C 0.905 177.782 176.870 0.011 0.000 1.088 121 L CA 0.509 55.360 54.840 0.018 0.000 0.849 121 L CB 0.081 42.159 42.059 0.032 0.000 1.012 121 L HN 0.548 nan 8.230 nan 0.000 0.468 122 K N 0.653 121.057 120.400 0.005 0.000 2.523 122 K HA 0.268 4.587 4.320 -0.003 0.000 0.257 122 K C -1.092 175.504 176.600 -0.006 0.000 0.932 122 K CA -0.512 55.776 56.287 0.002 0.000 0.812 122 K CB 2.004 34.508 32.500 0.006 0.000 1.326 122 K HN -0.117 nan 8.250 nan 0.000 0.433 123 E N 2.952 123.149 120.200 -0.007 0.000 1.941 123 E HA 0.088 4.436 4.350 -0.003 0.000 0.275 123 E C -1.078 175.516 176.600 -0.010 0.000 1.113 123 E CA -0.078 56.314 56.400 -0.013 0.000 0.878 123 E CB 1.004 30.697 29.700 -0.012 0.000 1.070 123 E HN 0.361 nan 8.360 nan 0.000 0.399 124 E N 2.546 122.736 120.200 -0.015 0.000 2.388 124 E HA 0.116 4.465 4.350 -0.003 0.000 0.289 124 E C -1.175 175.413 176.600 -0.019 0.000 0.944 124 E CA -0.556 55.842 56.400 -0.004 0.000 0.792 124 E CB 1.419 31.124 29.700 0.009 0.000 1.239 124 E HN 0.189 nan 8.360 nan 0.000 0.412 125 T N 2.221 116.765 114.554 -0.017 0.000 2.902 125 T HA 0.222 4.571 4.350 -0.003 0.000 0.301 125 T C -0.250 174.447 174.700 -0.005 0.000 1.012 125 T CA 0.420 62.473 62.100 -0.079 0.000 1.151 125 T CB 0.754 69.549 68.868 -0.122 0.000 0.946 125 T HN 0.287 nan 8.240 nan 0.000 0.542 126 S N 1.333 116.983 115.700 -0.083 0.000 2.537 126 S HA 0.656 5.124 4.470 -0.003 0.000 0.270 126 S C -0.747 173.823 174.600 -0.051 0.000 1.142 126 S CA -0.868 57.329 58.200 -0.005 0.000 0.870 126 S CB 1.370 64.546 63.200 -0.040 0.000 1.112 126 S HN 0.868 nan 8.310 nan 0.000 0.466 127 S N 2.993 118.713 115.700 0.034 0.000 2.566 127 S HA 0.839 5.307 4.470 -0.003 0.000 0.298 127 S C -0.939 173.624 174.600 -0.062 0.000 1.083 127 S CA -0.733 57.468 58.200 0.001 0.000 0.978 127 S CB 1.060 64.345 63.200 0.141 0.000 1.073 127 S HN 0.613 nan 8.310 nan 0.000 0.491 128 I N 1.715 122.222 120.570 -0.106 0.000 2.436 128 I HA 0.553 4.721 4.170 -0.003 0.000 0.289 128 I C -0.483 175.548 176.117 -0.143 0.000 1.010 128 I CA -0.294 60.923 61.300 -0.138 0.000 1.098 128 I CB 2.144 40.010 38.000 -0.224 0.000 1.266 128 I HN 0.647 nan 8.210 nan 0.000 0.434 129 S N 4.402 120.019 115.700 -0.138 0.000 2.541 129 S HA 0.602 5.070 4.470 -0.003 0.000 0.271 129 S C -0.766 173.736 174.600 -0.163 0.000 1.133 129 S CA -0.615 57.490 58.200 -0.158 0.000 0.876 129 S CB 1.453 64.630 63.200 -0.039 0.000 1.105 129 S HN 0.234 nan 8.310 nan 0.000 0.470 130 F N 2.252 122.241 119.950 0.065 0.000 2.471 130 F HA 0.395 4.920 4.527 -0.003 0.000 0.353 130 F C 1.079 176.900 175.800 0.035 0.000 1.113 130 F CA -0.043 57.989 58.000 0.054 0.000 1.262 130 F CB 0.406 39.434 39.000 0.048 0.000 1.146 130 F HN 0.458 nan 8.300 nan 0.000 0.578 131 E N 1.340 121.671 120.200 0.218 0.000 2.331 131 E HA 0.200 4.548 4.350 -0.003 0.000 0.275 131 E C -1.506 175.146 176.600 0.088 0.000 0.895 131 E CA -1.099 55.370 56.400 0.114 0.000 0.753 131 E CB 1.973 31.713 29.700 0.067 0.000 1.216 131 E HN 0.405 nan 8.360 nan 0.000 0.434 132 D N 1.680 122.113 120.400 0.056 0.000 2.443 132 D HA 0.104 4.742 4.640 -0.003 0.000 0.239 132 D C -0.413 175.906 176.300 0.031 0.000 1.136 132 D CA 0.786 54.807 54.000 0.035 0.000 0.879 132 D CB 1.026 41.838 40.800 0.021 0.000 1.195 132 D HN 0.159 nan 8.370 nan 0.000 0.443 133 T N 0.584 115.154 114.554 0.027 0.000 2.876 133 T HA 0.368 4.716 4.350 -0.003 0.000 0.289 133 T C 0.139 174.850 174.700 0.018 0.000 1.014 133 T CA -0.854 61.260 62.100 0.024 0.000 0.986 133 T CB 1.553 70.440 68.868 0.031 0.000 1.021 133 T HN 0.384 nan 8.240 nan 0.000 0.458 134 T N 0.545 115.109 114.554 0.016 0.000 2.856 134 T HA 0.474 4.822 4.350 -0.003 0.000 0.306 134 T C 0.413 175.123 174.700 0.017 0.000 1.062 134 T CA -0.770 61.339 62.100 0.014 0.000 1.083 134 T CB 0.525 69.401 68.868 0.013 0.000 0.984 134 T HN 0.633 nan 8.240 nan 0.000 0.542 135 S N 0.324 116.033 115.700 0.016 0.000 2.536 135 S HA 0.490 4.958 4.470 -0.003 0.000 0.298 135 S C 0.478 175.085 174.600 0.013 0.000 1.083 135 S CA -0.472 57.736 58.200 0.013 0.000 0.995 135 S CB 1.287 64.495 63.200 0.013 0.000 1.058 135 S HN 2.234 nan 8.310 nan 0.000 0.488 136 V N -1.103 118.817 119.914 0.011 0.000 5.404 136 V HA -0.126 3.992 4.120 -0.003 0.000 0.249 136 V C -1.054 175.047 176.094 0.011 0.000 0.682 136 V CA 0.763 63.069 62.300 0.010 0.000 0.608 136 V CB -2.404 29.425 31.823 0.011 0.000 0.311 136 V HN 0.915 nan 8.190 nan 0.000 0.680 137 P HA -0.030 nan 4.420 nan 0.000 0.230 137 P C 0.634 177.934 177.300 0.000 0.000 1.158 137 P CA 1.113 64.219 63.100 0.009 0.000 0.769 137 P CB -0.350 31.354 31.700 0.006 0.000 0.807 138 N N -0.820 117.877 118.700 -0.005 0.000 2.671 138 N HA -0.116 4.622 4.740 -0.003 0.000 0.261 138 N C -0.369 175.121 175.510 -0.034 0.000 1.053 138 N CA 0.347 53.388 53.050 -0.015 0.000 0.732 138 N CB -1.357 37.124 38.487 -0.010 0.000 0.887 138 N HN 0.374 nan 8.380 nan 0.000 0.546 139 A N 0.488 123.290 122.820 -0.029 0.000 2.380 139 A HA 0.817 5.136 4.320 -0.003 0.000 0.315 139 A C -0.162 177.405 177.584 -0.029 0.000 1.101 139 A CA -0.616 51.400 52.037 -0.036 0.000 0.771 139 A CB 1.190 20.172 19.000 -0.030 0.000 1.287 139 A HN 0.297 nan 8.150 nan 0.000 0.436 140 I N 2.003 122.558 120.570 -0.025 0.000 2.307 140 I HA 0.223 4.392 4.170 -0.003 0.000 0.287 140 I C -0.548 175.567 176.117 -0.003 0.000 1.054 140 I CA -0.132 61.140 61.300 -0.047 0.000 1.218 140 I CB 0.596 38.511 38.000 -0.143 0.000 1.398 140 I HN 0.658 nan 8.210 nan 0.000 0.475 141 D N 5.541 125.949 120.400 0.012 0.000 2.708 141 D HA -0.201 4.437 4.640 -0.003 0.000 0.236 141 D C 1.146 177.505 176.300 0.098 0.000 1.146 141 D CA 1.576 55.611 54.000 0.060 0.000 0.662 141 D CB -0.963 39.887 40.800 0.084 0.000 1.059 141 D HN 1.100 nan 8.370 nan 0.000 0.428 142 G N -0.799 108.033 108.800 0.052 0.000 2.148 142 G HA2 -0.266 3.693 3.960 -0.003 0.000 0.254 142 G HA3 -0.266 3.693 3.960 -0.003 0.000 0.254 142 G C 0.384 175.240 174.900 -0.073 0.000 0.981 142 G CA 0.993 46.121 45.100 0.046 0.000 0.670 142 G HN 1.128 nan 8.290 nan 0.000 0.528 143 T N -2.447 112.048 114.554 -0.098 0.000 2.841 143 T HA 0.717 5.065 4.350 -0.003 0.000 0.283 143 T C -0.626 174.012 174.700 -0.104 0.000 1.000 143 T CA -0.516 61.463 62.100 -0.202 0.000 0.977 143 T CB 2.912 71.665 68.868 -0.192 0.000 0.979 143 T HN 0.913 nan 8.240 nan 0.000 0.446 144 V N 4.604 124.408 119.914 -0.184 0.000 2.443 144 V HA 0.464 4.583 4.120 -0.003 0.000 0.293 144 V C -0.393 175.492 176.094 -0.350 0.000 1.021 144 V CA -0.814 61.332 62.300 -0.257 0.000 0.848 144 V CB 1.221 32.869 31.823 -0.292 0.000 0.998 144 V HN 0.872 nan 8.190 nan 0.000 0.424 145 L N 4.592 125.605 121.223 -0.349 0.000 2.334 145 L HA 0.689 5.027 4.340 -0.003 0.000 0.276 145 L C -0.979 175.643 176.870 -0.413 0.000 1.014 145 L CA -0.408 54.277 54.840 -0.258 0.000 0.815 145 L CB 1.849 43.761 42.059 -0.244 0.000 1.268 145 L HN 0.410 nan 8.230 nan 0.000 0.428 146 F N 0.247 120.137 119.950 -0.101 0.000 2.480 146 F HA 0.318 4.843 4.527 -0.003 0.000 0.329 146 F C 0.357 176.087 175.800 -0.117 0.000 1.091 146 F CA -0.833 57.104 58.000 -0.105 0.000 0.972 146 F CB 1.538 40.455 39.000 -0.139 0.000 1.150 146 F HN 0.510 nan 8.300 nan 0.000 0.467 147 D N 0.280 120.780 120.400 0.168 0.000 2.466 147 D HA 0.062 4.700 4.640 -0.003 0.000 0.262 147 D C 0.495 176.952 176.300 0.261 0.000 1.177 147 D CA -0.687 53.390 54.000 0.128 0.000 1.035 147 D CB 0.332 41.184 40.800 0.086 0.000 1.105 147 D HN 0.561 nan 8.370 nan 0.000 0.551 148 W N -0.344 121.018 121.300 0.103 0.000 3.180 148 W HA 0.276 4.934 4.660 -0.003 0.000 0.254 148 W C 0.083 176.641 176.519 0.065 0.000 1.318 148 W CA -0.618 56.804 57.345 0.128 0.000 1.608 148 W CB -1.503 28.016 29.460 0.099 0.000 1.124 148 W HN 0.128 nan 8.180 nan 0.000 0.694 149 N N 0.783 119.735 118.700 0.420 0.000 2.398 149 N HA 0.110 4.848 4.740 -0.003 0.000 0.188 149 N C 1.742 177.337 175.510 0.142 0.000 1.122 149 N CA 1.358 54.531 53.050 0.205 0.000 0.866 149 N CB 0.048 38.651 38.487 0.194 0.000 0.970 149 N HN 0.385 nan 8.380 nan 0.000 0.462 150 G N 0.727 109.626 108.800 0.165 0.000 2.157 150 G HA2 -0.203 3.756 3.960 -0.003 0.000 0.248 150 G HA3 -0.203 3.756 3.960 -0.003 0.000 0.248 150 G C -0.542 174.499 174.900 0.234 0.000 0.979 150 G CA -0.157 45.006 45.100 0.106 0.000 0.650 150 G HN 0.249 nan 8.290 nan 0.000 0.529 151 D N 0.096 120.646 120.400 0.250 0.000 2.210 151 D HA 0.388 5.027 4.640 -0.003 0.000 0.249 151 D C 0.820 177.258 176.300 0.230 0.000 1.062 151 D CA -0.508 53.630 54.000 0.229 0.000 0.891 151 D CB 1.070 41.954 40.800 0.141 0.000 1.186 151 D HN 0.362 nan 8.370 nan 0.000 0.432 152 R N 1.939 122.506 120.500 0.113 0.000 2.522 152 R HA 0.102 4.440 4.340 -0.003 0.000 0.284 152 R C -0.030 176.241 176.300 -0.048 0.000 1.032 152 R CA -0.181 55.833 56.100 -0.143 0.000 1.049 152 R CB 0.191 30.394 30.300 -0.162 0.000 0.956 152 R HN 0.423 nan 8.270 nan 0.000 0.422 153 I N 5.754 126.289 120.570 -0.059 0.000 2.347 153 I HA -0.036 4.133 4.170 -0.003 0.000 0.294 153 I C 1.085 177.259 176.117 0.095 0.000 1.090 153 I CA 0.349 61.679 61.300 0.050 0.000 1.314 153 I CB 1.200 39.247 38.000 0.078 0.000 1.423 153 I HN 0.688 nan 8.210 nan 0.000 0.503 154 Q N 3.813 123.642 119.800 0.049 0.000 2.408 154 Q HA 0.059 4.398 4.340 -0.003 0.000 0.205 154 Q C 0.298 176.284 176.000 -0.024 0.000 0.919 154 Q CA 0.231 56.040 55.803 0.010 0.000 0.932 154 Q CB 0.471 29.208 28.738 -0.001 0.000 1.058 154 Q HN 0.865 nan 8.270 nan 0.000 0.517 155 S N -3.319 112.379 115.700 -0.004 0.000 2.672 155 S HA 0.630 5.099 4.470 -0.003 0.000 0.271 155 S C 0.366 174.962 174.600 -0.007 0.000 1.171 155 S CA -0.283 57.875 58.200 -0.070 0.000 0.817 155 S CB 1.357 64.528 63.200 -0.049 0.000 1.150 155 S HN 0.239 nan 8.310 nan 0.000 0.478 156 G N -0.326 108.442 108.800 -0.054 0.000 2.159 156 G HA2 -0.090 3.868 3.960 -0.003 0.000 0.227 156 G HA3 -0.090 3.868 3.960 -0.003 0.000 0.227 156 G C -0.351 174.604 174.900 0.091 0.000 0.986 156 G CA 0.563 45.673 45.100 0.017 0.000 0.651 156 G HN 2.024 nan 8.290 nan 0.000 0.523 157 Y N -0.385 119.895 120.300 -0.033 0.000 2.524 157 Y HA 0.833 5.381 4.550 -0.003 0.000 0.347 157 Y C -0.157 175.729 175.900 -0.023 0.000 1.005 157 Y CA -1.085 56.995 58.100 -0.034 0.000 1.025 157 Y CB 1.113 39.548 38.460 -0.040 0.000 1.275 157 Y HN 0.121 nan 8.280 nan 0.000 0.460 158 S N 1.585 117.340 115.700 0.092 0.000 2.578 158 S HA 0.580 5.048 4.470 -0.003 0.000 0.283 158 S C -0.862 173.831 174.600 0.155 0.000 1.195 158 S CA -0.830 57.391 58.200 0.034 0.000 1.050 158 S CB 1.534 64.756 63.200 0.037 0.000 1.012 158 S HN 0.548 nan 8.310 nan 0.000 0.511 159 V N 4.206 124.186 119.914 0.109 0.000 2.304 159 V HA 0.326 4.445 4.120 -0.003 0.000 0.269 159 V C -0.265 175.920 176.094 0.151 0.000 1.036 159 V CA -0.318 62.092 62.300 0.184 0.000 0.840 159 V CB 0.090 32.028 31.823 0.191 0.000 1.036 159 V HN 0.713 nan 8.190 nan 0.000 0.466 160 I N 6.871 127.530 120.570 0.148 0.000 2.301 160 I HA 0.489 4.658 4.170 -0.003 0.000 0.292 160 I C 0.255 176.432 176.117 0.100 0.000 1.046 160 I CA 0.192 61.556 61.300 0.108 0.000 1.282 160 I CB 0.452 38.500 38.000 0.081 0.000 1.409 160 I HN 0.830 nan 8.210 nan 0.000 0.484 161 Q N 7.385 127.239 119.800 0.089 0.000 2.804 161 Q HA 0.528 4.866 4.340 -0.003 0.000 0.302 161 Q C -3.086 172.954 176.000 0.067 0.000 0.885 161 Q CA -1.648 54.189 55.803 0.057 0.000 0.759 161 Q CB 1.886 30.653 28.738 0.048 0.000 1.465 161 Q HN 0.150 nan 8.270 nan 0.000 0.432 162 P HA 0.286 nan 4.420 nan 0.000 0.274 162 P C -1.045 176.245 177.300 -0.017 0.000 1.237 162 P CA -0.131 62.975 63.100 0.010 0.000 0.793 162 P CB 0.908 32.631 31.700 0.039 0.000 0.977 163 A N 1.787 124.572 122.820 -0.058 0.000 2.301 163 A HA 0.539 4.857 4.320 -0.003 0.000 0.298 163 A C -0.374 177.145 177.584 -0.107 0.000 1.185 163 A CA -0.471 51.519 52.037 -0.079 0.000 0.830 163 A CB 0.235 19.182 19.000 -0.089 0.000 1.112 163 A HN 0.338 nan 8.150 nan 0.000 0.508 164 V N 3.682 123.512 119.914 -0.140 0.000 2.588 164 V HA 0.433 4.551 4.120 -0.003 0.000 0.304 164 V C -0.615 175.351 176.094 -0.214 0.000 1.042 164 V CA -0.451 61.721 62.300 -0.213 0.000 0.877 164 V CB 1.481 33.101 31.823 -0.338 0.000 0.996 164 V HN 0.848 nan 8.190 nan 0.000 0.425 165 I N 4.336 124.780 120.570 -0.209 0.000 2.460 165 I HA 0.589 4.757 4.170 -0.003 0.000 0.298 165 I C 0.568 176.574 176.117 -0.185 0.000 0.989 165 I CA 0.453 61.650 61.300 -0.172 0.000 1.173 165 I CB 1.217 39.130 38.000 -0.145 0.000 1.338 165 I HN 0.731 nan 8.210 nan 0.000 0.456 166 N N 4.043 122.650 118.700 -0.154 0.000 2.754 166 N HA -0.222 4.516 4.740 -0.003 0.000 0.248 166 N C -0.614 174.794 175.510 -0.170 0.000 1.093 166 N CA 0.736 53.706 53.050 -0.132 0.000 0.699 166 N CB -1.373 37.056 38.487 -0.095 0.000 1.016 166 N HN 0.565 nan 8.380 nan 0.000 0.552 167 L N 0.874 121.956 121.223 -0.235 0.000 2.360 167 L HA 0.219 4.557 4.340 -0.003 0.000 0.276 167 L C 0.467 177.236 176.870 -0.167 0.000 1.121 167 L CA 0.003 54.675 54.840 -0.280 0.000 0.845 167 L CB 0.601 42.416 42.059 -0.406 0.000 1.143 167 L HN 0.006 nan 8.230 nan 0.000 0.452 168 D N 5.472 125.814 120.400 -0.096 0.000 2.347 168 D HA 0.069 4.708 4.640 -0.003 0.000 0.235 168 D C 0.927 177.236 176.300 0.015 0.000 1.149 168 D CA -0.333 53.646 54.000 -0.034 0.000 0.850 168 D CB 1.188 41.989 40.800 0.001 0.000 1.061 168 D HN 0.594 nan 8.370 nan 0.000 0.487 169 M N 2.422 122.017 119.600 -0.009 0.000 2.460 169 M HA -0.093 4.386 4.480 -0.003 0.000 0.263 169 M C 1.582 178.002 176.300 0.200 0.000 1.071 169 M CA 0.910 56.245 55.300 0.059 0.000 1.096 169 M CB -0.605 31.982 32.600 -0.020 0.000 1.408 169 M HN 0.320 nan 8.290 nan 0.000 0.463 170 T N 0.018 114.635 114.554 0.106 0.000 2.852 170 T HA -0.011 4.337 4.350 -0.003 0.000 0.256 170 T C 1.912 176.657 174.700 0.075 0.000 1.038 170 T CA 0.923 63.070 62.100 0.078 0.000 1.141 170 T CB 0.221 69.112 68.868 0.038 0.000 0.869 170 T HN 0.363 nan 8.240 nan 0.000 0.439 171 K N 0.828 121.275 120.400 0.079 0.000 2.334 171 K HA 0.407 4.726 4.320 -0.003 0.000 0.195 171 K C 0.958 177.617 176.600 0.098 0.000 1.045 171 K CA -0.123 56.202 56.287 0.063 0.000 1.004 171 K CB 0.334 32.861 32.500 0.045 0.000 0.837 171 K HN 0.212 nan 8.250 nan 0.000 0.510 172 A N 1.613 124.540 122.820 0.178 0.000 2.445 172 A HA 0.190 4.508 4.320 -0.003 0.000 0.242 172 A C -0.069 177.672 177.584 0.261 0.000 1.075 172 A CA -0.026 52.174 52.037 0.271 0.000 0.777 172 A CB 0.396 19.589 19.000 0.321 0.000 1.013 172 A HN 0.073 nan 8.150 nan 0.000 0.493 173 S N 1.043 116.891 115.700 0.246 0.000 2.475 173 S HA 0.624 5.092 4.470 -0.003 0.000 0.281 173 S C -0.816 173.962 174.600 0.298 0.000 1.198 173 S CA -0.089 58.174 58.200 0.106 0.000 1.063 173 S CB 0.090 63.339 63.200 0.082 0.000 0.972 173 S HN 0.743 nan 8.310 nan 0.000 0.486 174 Y N 0.340 120.692 120.300 0.087 0.000 2.677 174 Y HA 0.696 5.244 4.550 -0.003 0.000 0.334 174 Y C -1.393 174.482 175.900 -0.041 0.000 1.196 174 Y CA -1.437 56.741 58.100 0.129 0.000 1.059 174 Y CB 0.745 39.295 38.460 0.150 0.000 1.315 174 Y HN 0.524 nan 8.280 nan 0.000 0.455 175 I N 1.385 122.057 120.570 0.170 0.000 2.603 175 I HA 0.800 4.969 4.170 -0.003 0.000 0.300 175 I C -0.820 175.369 176.117 0.120 0.000 1.017 175 I CA -0.248 61.032 61.300 -0.032 0.000 1.098 175 I CB 2.191 40.019 38.000 -0.286 0.000 1.279 175 I HN 0.999 nan 8.210 nan 0.000 0.437 176 T N 6.450 121.111 114.554 0.177 0.000 2.711 176 T HA 0.458 4.806 4.350 -0.003 0.000 0.302 176 T C -1.632 173.271 174.700 0.339 0.000 1.373 176 T CA -0.728 61.559 62.100 0.311 0.000 1.000 176 T CB 1.533 70.526 68.868 0.210 0.000 1.483 176 T HN 0.672 nan 8.240 nan 0.000 0.499 177 M N 1.306 121.021 119.600 0.192 0.000 2.457 177 M HA 0.718 5.196 4.480 -0.003 0.000 0.300 177 M C -0.659 175.533 176.300 -0.180 0.000 1.141 177 M CA -0.437 54.862 55.300 -0.001 0.000 0.901 177 M CB 1.778 34.289 32.600 -0.148 0.000 1.687 177 M HN 0.773 nan 8.290 nan 0.000 0.449 178 G N 2.505 111.205 108.800 -0.165 0.000 2.498 178 G HA2 0.694 4.652 3.960 -0.003 0.000 0.312 178 G HA3 0.694 4.652 3.960 -0.003 0.000 0.312 178 G C -2.156 172.650 174.900 -0.156 0.000 1.230 178 G CA -0.308 44.651 45.100 -0.236 0.000 0.968 178 G HN 0.619 nan 8.290 nan 0.000 0.481 179 Y N 0.221 120.524 120.300 0.005 0.000 2.446 179 Y HA 0.277 4.826 4.550 -0.002 0.000 0.338 179 Y C 1.301 177.203 175.900 0.003 0.000 1.055 179 Y CA -1.689 56.414 58.100 0.005 0.000 1.101 179 Y CB 1.834 40.290 38.460 -0.006 0.000 1.221 179 Y HN 0.612 nan 8.280 nan 0.000 0.460 180 D N 0.469 120.971 120.400 0.170 0.000 2.219 180 D HA -0.090 4.548 4.640 -0.003 0.000 0.205 180 D C -0.364 175.984 176.300 0.080 0.000 0.970 180 D CA 0.949 55.003 54.000 0.091 0.000 0.851 180 D CB 0.210 41.042 40.800 0.054 0.000 0.943 180 D HN 0.664 nan 8.370 nan 0.000 0.488 181 K N -0.718 119.737 120.400 0.092 0.000 2.542 181 K HA 0.325 4.643 4.320 -0.003 0.000 0.259 181 K C -0.641 175.980 176.600 0.035 0.000 0.932 181 K CA -0.852 55.467 56.287 0.054 0.000 0.820 181 K CB 0.952 33.459 32.500 0.013 0.000 1.345 181 K HN -0.146 nan 8.250 nan 0.000 0.432 182 N N 0.509 119.236 118.700 0.044 0.000 2.230 182 N HA 0.167 4.906 4.740 -0.003 0.000 0.202 182 N C -0.734 174.741 175.510 -0.057 0.000 1.119 182 N CA -0.157 52.896 53.050 0.005 0.000 0.851 182 N CB 0.954 39.515 38.487 0.123 0.000 0.990 182 N HN 0.652 nan 8.380 nan 0.000 0.497 183 A N -0.510 122.281 122.820 -0.049 0.000 2.486 183 A HA 0.906 5.224 4.320 -0.003 0.000 0.300 183 A C -1.338 176.215 177.584 -0.051 0.000 1.048 183 A CA -0.329 51.677 52.037 -0.052 0.000 0.696 183 A CB 1.606 20.589 19.000 -0.028 0.000 1.278 183 A HN 0.511 nan 8.150 nan 0.000 0.405 184 A N 1.282 124.069 122.820 -0.055 0.000 2.577 184 A HA 0.685 5.003 4.320 -0.003 0.000 0.297 184 A C -0.839 176.721 177.584 -0.040 0.000 1.060 184 A CA -0.527 51.482 52.037 -0.046 0.000 0.697 184 A CB 0.943 19.909 19.000 -0.056 0.000 1.281 184 A HN 0.695 nan 8.150 nan 0.000 0.402 185 E N 0.415 120.597 120.200 -0.030 0.000 2.369 185 E HA 0.383 4.731 4.350 -0.003 0.000 0.255 185 E C 0.545 177.130 176.600 -0.025 0.000 1.172 185 E CA -0.110 56.276 56.400 -0.025 0.000 0.932 185 E CB 1.384 31.073 29.700 -0.018 0.000 1.040 185 E HN 1.032 nan 8.360 nan 0.000 0.454 186 V N -0.798 119.104 119.914 -0.020 0.000 2.694 186 V HA 0.311 4.430 4.120 -0.003 0.000 0.306 186 V C 1.164 177.248 176.094 -0.017 0.000 1.054 186 V CA 0.622 62.911 62.300 -0.018 0.000 1.161 186 V CB 0.083 31.899 31.823 -0.013 0.000 0.916 186 V HN 0.908 nan 8.190 nan 0.000 0.490 187 G N 2.465 111.255 108.800 -0.017 0.000 2.225 187 G HA2 -0.231 3.728 3.960 -0.003 0.000 0.254 187 G HA3 -0.231 3.728 3.960 -0.003 0.000 0.254 187 G C 0.077 174.964 174.900 -0.023 0.000 0.988 187 G CA 0.443 45.533 45.100 -0.017 0.000 0.625 187 G HN 0.971 nan 8.290 nan 0.000 0.527 188 E N -0.118 120.066 120.200 -0.026 0.000 2.349 188 E HA 0.599 4.947 4.350 -0.003 0.000 0.262 188 E C 0.214 176.792 176.600 -0.037 0.000 1.088 188 E CA -0.492 55.890 56.400 -0.029 0.000 0.899 188 E CB 1.188 30.871 29.700 -0.028 0.000 1.044 188 E HN 0.378 nan 8.360 nan 0.000 0.420 189 I N 2.482 123.028 120.570 -0.040 0.000 2.377 189 I HA 0.282 4.450 4.170 -0.003 0.000 0.293 189 I C -0.228 175.864 176.117 -0.042 0.000 0.987 189 I CA -0.523 60.746 61.300 -0.051 0.000 1.185 189 I CB 0.991 38.951 38.000 -0.065 0.000 1.341 189 I HN 0.270 nan 8.210 nan 0.000 0.455 190 I N 6.512 127.060 120.570 -0.038 0.000 2.336 190 I HA 0.247 4.415 4.170 -0.003 0.000 0.292 190 I C 0.021 176.144 176.117 0.010 0.000 0.991 190 I CA -0.658 60.624 61.300 -0.029 0.000 1.227 190 I CB 0.895 38.834 38.000 -0.103 0.000 1.366 190 I HN 0.426 nan 8.210 nan 0.000 0.466 191 K N 5.997 126.415 120.400 0.030 0.000 2.262 191 K HA 0.592 4.911 4.320 -0.003 0.000 0.282 191 K C -0.452 176.228 176.600 0.134 0.000 1.066 191 K CA -0.424 55.886 56.287 0.038 0.000 0.901 191 K CB 1.525 34.038 32.500 0.022 0.000 1.089 191 K HN 0.657 nan 8.250 nan 0.000 0.476 192 A N 2.945 125.859 122.820 0.157 0.000 2.271 192 A HA 0.356 4.674 4.320 -0.003 0.000 0.317 192 A C -0.363 177.290 177.584 0.115 0.000 1.245 192 A CA -0.522 51.664 52.037 0.248 0.000 0.857 192 A CB 0.713 19.964 19.000 0.418 0.000 1.175 192 A HN 0.564 nan 8.150 nan 0.000 0.512 193 T N 2.608 117.210 114.554 0.079 0.000 2.758 193 T HA 0.418 4.767 4.350 -0.003 0.000 0.285 193 T C -0.044 174.675 174.700 0.031 0.000 0.981 193 T CA -0.257 61.866 62.100 0.038 0.000 0.965 193 T CB 0.987 69.869 68.868 0.023 0.000 0.927 193 T HN 0.400 nan 8.240 nan 0.000 0.448 194 V N 5.863 125.793 119.914 0.027 0.000 2.488 194 V HA 0.427 4.545 4.120 -0.003 0.000 0.277 194 V C 0.338 176.403 176.094 -0.049 0.000 1.046 194 V CA -0.243 62.080 62.300 0.038 0.000 0.986 194 V CB 0.254 32.081 31.823 0.007 0.000 0.989 194 V HN 0.864 nan 8.190 nan 0.000 0.475 195 K N 5.633 126.009 120.400 -0.040 0.000 2.536 195 K HA 0.807 5.125 4.320 -0.003 0.000 0.269 195 K C -1.175 175.322 176.600 -0.171 0.000 0.965 195 K CA -0.941 55.280 56.287 -0.110 0.000 0.860 195 K CB 2.772 35.237 32.500 -0.058 0.000 1.423 195 K HN 0.576 nan 8.250 nan 0.000 0.438 196 I N -1.589 118.803 120.570 -0.297 0.000 2.846 196 I HA 0.606 4.775 4.170 -0.003 0.000 0.307 196 I C -1.429 174.404 176.117 -0.473 0.000 1.053 196 I CA -0.946 60.096 61.300 -0.430 0.000 1.050 196 I CB 2.290 39.916 38.000 -0.623 0.000 1.239 196 I HN 0.702 nan 8.210 nan 0.000 0.439 197 N N 2.307 120.605 118.700 -0.671 0.000 2.410 197 N HA 0.343 5.081 4.740 -0.003 0.000 0.287 197 N C -1.307 173.916 175.510 -0.479 0.000 1.044 197 N CA -0.619 52.038 53.050 -0.654 0.000 0.881 197 N CB 1.282 39.084 38.487 -1.142 0.000 1.405 197 N HN 0.694 nan 8.380 nan 0.000 0.490 198 K N 2.277 122.499 120.400 -0.298 0.000 3.257 198 K HA -0.138 4.181 4.320 -0.003 0.000 0.270 198 K C -0.633 175.859 176.600 -0.179 0.000 0.984 198 K CA 0.505 56.677 56.287 -0.191 0.000 0.739 198 K CB -1.097 31.328 32.500 -0.126 0.000 1.351 198 K HN 0.495 nan 8.250 nan 0.000 0.463 199 I N 1.816 122.251 120.570 -0.225 0.000 2.291 199 I HA 0.033 4.201 4.170 -0.003 0.000 0.292 199 I C 0.996 177.049 176.117 -0.106 0.000 1.064 199 I CA 0.073 61.265 61.300 -0.180 0.000 1.269 199 I CB 0.698 38.532 38.000 -0.276 0.000 1.418 199 I HN 0.032 nan 8.210 nan 0.000 0.485 200 T N 7.315 121.810 114.554 -0.099 0.000 2.867 200 T HA -0.003 4.345 4.350 -0.003 0.000 0.297 200 T C 0.919 175.475 174.700 -0.240 0.000 0.989 200 T CA 0.165 62.179 62.100 -0.144 0.000 1.159 200 T CB -0.226 68.587 68.868 -0.093 0.000 0.928 200 T HN 0.539 nan 8.240 nan 0.000 0.538 201 N N 0.926 119.344 118.700 -0.470 0.000 2.735 201 N HA -0.187 4.551 4.740 -0.003 0.000 0.248 201 N C -0.322 174.878 175.510 -0.516 0.000 1.083 201 N CA 0.373 52.829 53.050 -0.989 0.000 0.703 201 N CB -1.706 35.963 38.487 -1.364 0.000 1.005 201 N HN 0.703 nan 8.380 nan 0.000 0.550 202 F N 1.512 121.286 119.950 -0.293 0.000 2.608 202 F HA 0.128 4.653 4.527 -0.003 0.000 0.380 202 F C 1.610 177.495 175.800 0.142 0.000 1.083 202 F CA 0.920 58.874 58.000 -0.078 0.000 1.266 202 F CB 0.652 39.603 39.000 -0.083 0.000 1.076 202 F HN 0.159 nan 8.300 nan 0.000 0.574 203 S N 2.977 118.337 115.700 -0.567 0.000 2.728 203 S HA 0.594 5.063 4.470 -0.003 0.000 0.257 203 S C 0.245 174.451 174.600 -0.656 0.000 1.060 203 S CA 0.139 58.156 58.200 -0.304 0.000 1.126 203 S CB 0.074 63.354 63.200 0.134 0.000 1.099 203 S HN 1.251 nan 8.310 nan 0.000 0.617 204 G N 0.552 108.727 108.800 -1.040 0.000 2.387 204 G HA2 0.481 4.440 3.960 -0.003 0.000 0.294 204 G HA3 0.481 4.440 3.960 -0.003 0.000 0.294 204 G C -1.808 173.091 174.900 -0.002 0.000 1.509 204 G CA -0.459 44.359 45.100 -0.470 0.000 0.806 204 G HN 0.774 nan 8.290 nan 0.000 0.546 205 Y N -1.345 119.041 120.300 0.143 0.000 2.581 205 Y HA 0.869 5.418 4.550 -0.003 0.000 0.345 205 Y C -0.700 175.318 175.900 0.197 0.000 1.036 205 Y CA -1.370 56.861 58.100 0.218 0.000 1.042 205 Y CB 2.115 40.734 38.460 0.265 0.000 1.289 205 Y HN 0.698 nan 8.280 nan 0.000 0.471 206 Q N 2.851 122.837 119.800 0.310 0.000 2.285 206 Q HA 0.700 5.038 4.340 -0.003 0.000 0.269 206 Q C -1.995 174.218 176.000 0.354 0.000 1.030 206 Q CA -1.063 54.904 55.803 0.273 0.000 0.788 206 Q CB 2.680 31.527 28.738 0.182 0.000 1.266 206 Q HN 1.001 nan 8.270 nan 0.000 0.438 207 V N 0.951 121.121 119.914 0.427 0.000 2.876 207 V HA 0.697 4.815 4.120 -0.003 0.000 0.312 207 V C -1.305 174.995 176.094 0.344 0.000 1.085 207 V CA -0.941 61.580 62.300 0.368 0.000 0.945 207 V CB 2.026 34.098 31.823 0.416 0.000 1.017 207 V HN 0.841 nan 8.190 nan 0.000 0.428 208 N N 2.705 121.600 118.700 0.325 0.000 2.443 208 N HA 0.702 5.441 4.740 -0.003 0.000 0.269 208 N C -1.207 174.475 175.510 0.287 0.000 0.985 208 N CA -0.470 52.745 53.050 0.275 0.000 0.921 208 N CB 1.299 39.909 38.487 0.205 0.000 1.195 208 N HN 0.862 nan 8.380 nan 0.000 0.492 209 I N 2.052 122.772 120.570 0.251 0.000 2.433 209 I HA 0.338 4.506 4.170 -0.003 0.000 0.292 209 I C -0.334 175.904 176.117 0.201 0.000 1.001 209 I CA -0.997 60.413 61.300 0.185 0.000 1.119 209 I CB 1.805 39.914 38.000 0.183 0.000 1.289 209 I HN 0.337 nan 8.210 nan 0.000 0.438 210 K N 6.837 127.308 120.400 0.118 0.000 2.244 210 K HA 0.543 4.862 4.320 -0.003 0.000 0.260 210 K C -1.431 175.219 176.600 0.083 0.000 0.951 210 K CA -0.385 55.945 56.287 0.071 0.000 0.826 210 K CB 0.918 33.424 32.500 0.010 0.000 1.108 210 K HN 0.462 nan 8.250 nan 0.000 0.433 211 Y N -0.509 119.750 120.300 -0.068 0.000 2.609 211 Y HA 0.543 5.092 4.550 -0.003 0.000 0.342 211 Y C -0.909 174.944 175.900 -0.079 0.000 1.058 211 Y CA -1.443 56.565 58.100 -0.153 0.000 1.055 211 Y CB 1.262 39.555 38.460 -0.277 0.000 1.292 211 Y HN 0.448 nan 8.280 nan 0.000 0.476 212 D N 3.286 123.671 120.400 -0.025 0.000 2.396 212 D HA 0.271 4.910 4.640 -0.003 0.000 0.225 212 D C -1.935 174.365 176.300 0.000 0.000 1.121 212 D CA -2.829 51.129 54.000 -0.070 0.000 0.853 212 D CB 1.610 42.389 40.800 -0.035 0.000 1.043 212 D HN 0.437 nan 8.370 nan 0.000 0.500 213 P HA -0.051 nan 4.420 nan 0.000 0.242 213 P C 0.944 178.278 177.300 0.057 0.000 1.197 213 P CA 0.591 63.710 63.100 0.031 0.000 0.765 213 P CB 0.032 31.683 31.700 -0.082 0.000 0.936 214 T N -4.296 110.269 114.554 0.019 0.000 3.081 214 T HA 0.100 4.448 4.350 -0.003 0.000 0.255 214 T C 1.500 176.213 174.700 0.021 0.000 1.113 214 T CA 0.352 62.462 62.100 0.017 0.000 1.082 214 T CB -0.558 68.310 68.868 -0.000 0.000 0.939 214 T HN -0.101 nan 8.240 nan 0.000 0.506 215 V N 0.056 119.988 119.914 0.029 0.000 3.151 215 V HA 0.472 4.590 4.120 -0.003 0.000 0.241 215 V C 0.580 176.690 176.094 0.027 0.000 1.173 215 V CA 0.153 62.461 62.300 0.013 0.000 1.154 215 V CB 0.193 32.008 31.823 -0.013 0.000 0.898 215 V HN 0.379 nan 8.190 nan 0.000 0.473 216 L N 0.703 121.977 121.223 0.085 0.000 2.370 216 L HA 0.613 4.951 4.340 -0.003 0.000 0.266 216 L C -0.708 176.291 176.870 0.214 0.000 1.002 216 L CA -0.257 54.648 54.840 0.108 0.000 0.818 216 L CB 2.192 44.263 42.059 0.020 0.000 1.325 216 L HN 0.161 nan 8.230 nan 0.000 0.418 217 Q N 1.835 121.706 119.800 0.118 0.000 2.331 217 Q HA 0.640 4.979 4.340 -0.003 0.000 0.267 217 Q C -0.800 175.107 176.000 -0.155 0.000 1.006 217 Q CA -0.728 55.115 55.803 0.067 0.000 0.818 217 Q CB 2.160 30.911 28.738 0.022 0.000 1.276 217 Q HN 0.769 nan 8.270 nan 0.000 0.450 218 A N 3.423 126.040 122.820 -0.340 0.000 2.491 218 A HA 0.472 4.791 4.320 -0.003 0.000 0.261 218 A C -0.200 176.903 177.584 -0.801 0.000 1.101 218 A CA -0.076 51.456 52.037 -0.842 0.000 0.772 218 A CB -0.090 18.427 19.000 -0.805 0.000 1.043 218 A HN 0.687 nan 8.150 nan 0.000 0.501 219 V N 1.309 120.621 119.914 -1.003 0.000 3.159 219 V HA 0.525 4.643 4.120 -0.003 0.000 0.308 219 V C -0.030 175.726 176.094 -0.564 0.000 1.190 219 V CA -1.392 60.544 62.300 -0.607 0.000 1.037 219 V CB 1.776 33.426 31.823 -0.288 0.000 1.060 219 V HN 0.852 nan 8.190 nan 0.000 0.437 220 N N 3.354 122.001 118.700 -0.088 0.000 2.411 220 N HA 0.151 4.890 4.740 -0.003 0.000 0.261 220 N C -1.489 173.973 175.510 -0.080 0.000 1.248 220 N CA -0.675 52.402 53.050 0.044 0.000 0.885 220 N CB 1.652 40.192 38.487 0.089 0.000 1.062 220 N HN 0.654 nan 8.380 nan 0.000 0.471 221 P HA -0.080 nan 4.420 nan 0.000 0.226 221 P C 0.691 177.962 177.300 -0.047 0.000 1.153 221 P CA 1.063 64.109 63.100 -0.090 0.000 0.777 221 P CB 0.538 32.197 31.700 -0.067 0.000 0.794 222 K N 0.400 120.786 120.400 -0.022 0.000 2.190 222 K HA 0.005 4.323 4.320 -0.003 0.000 0.202 222 K C 1.998 178.590 176.600 -0.012 0.000 1.045 222 K CA 1.796 58.075 56.287 -0.012 0.000 0.976 222 K CB -1.115 31.385 32.500 0.000 0.000 0.849 222 K HN 0.082 nan 8.250 nan 0.000 0.468 223 T N -3.438 111.112 114.554 -0.007 0.000 3.051 223 T HA 0.206 4.555 4.350 -0.003 0.000 0.255 223 T C 1.437 176.129 174.700 -0.012 0.000 1.085 223 T CA 0.650 62.748 62.100 -0.004 0.000 1.109 223 T CB -0.017 68.856 68.868 0.008 0.000 0.921 223 T HN 0.340 nan 8.240 nan 0.000 0.488 224 G N 1.037 109.820 108.800 -0.029 0.000 2.162 224 G HA2 -0.245 3.714 3.960 -0.003 0.000 0.260 224 G HA3 -0.245 3.714 3.960 -0.003 0.000 0.260 224 G C 0.131 175.012 174.900 -0.030 0.000 0.976 224 G CA 0.085 45.158 45.100 -0.046 0.000 0.655 224 G HN 0.739 nan 8.290 nan 0.000 0.533 225 V N 1.407 121.320 119.914 -0.001 0.000 2.585 225 V HA 0.483 4.602 4.120 -0.003 0.000 0.296 225 V C 1.295 177.417 176.094 0.046 0.000 1.035 225 V CA 0.066 62.381 62.300 0.026 0.000 1.084 225 V CB 0.974 32.823 31.823 0.043 0.000 0.953 225 V HN 1.165 nan 8.190 nan 0.000 0.483 226 A N 5.630 128.477 122.820 0.046 0.000 2.477 226 A HA 0.355 4.674 4.320 -0.003 0.000 0.246 226 A C -0.255 177.441 177.584 0.188 0.000 1.078 226 A CA -0.173 51.900 52.037 0.060 0.000 0.770 226 A CB -0.196 18.835 19.000 0.052 0.000 1.011 226 A HN 0.624 nan 8.150 nan 0.000 0.494 227 Y N 1.427 121.705 120.300 -0.037 0.000 2.597 227 Y HA 0.248 4.797 4.550 -0.003 0.000 0.336 227 Y C 1.717 177.645 175.900 0.048 0.000 1.216 227 Y CA 0.312 58.407 58.100 -0.008 0.000 1.463 227 Y CB 0.406 38.826 38.460 -0.067 0.000 1.303 227 Y HN 0.859 nan 8.280 nan 0.000 0.576 228 T N -1.330 113.338 114.554 0.189 0.000 2.884 228 T HA 0.240 4.589 4.350 -0.003 0.000 0.277 228 T C 0.885 175.716 174.700 0.217 0.000 0.976 228 T CA -0.911 61.281 62.100 0.152 0.000 0.956 228 T CB 0.738 69.654 68.868 0.080 0.000 1.113 228 T HN 0.442 nan 8.240 nan 0.000 0.554 229 N N 0.476 119.276 118.700 0.167 0.000 2.571 229 N HA 0.021 4.760 4.740 -0.003 0.000 0.189 229 N C 1.117 176.624 175.510 -0.004 0.000 1.154 229 N CA 0.738 53.888 53.050 0.167 0.000 0.907 229 N CB -0.154 38.393 38.487 0.100 0.000 0.977 229 N HN 0.757 nan 8.380 nan 0.000 0.449 230 S N -2.515 113.180 115.700 -0.007 0.000 2.730 230 S HA 0.266 4.734 4.470 -0.003 0.000 0.244 230 S C 0.375 174.916 174.600 -0.100 0.000 1.022 230 S CA -0.673 57.459 58.200 -0.112 0.000 1.014 230 S CB 0.330 63.487 63.200 -0.071 0.000 0.963 230 S HN -0.140 nan 8.310 nan 0.000 0.540 231 S N 2.300 117.969 115.700 -0.051 0.000 2.562 231 S HA 0.394 4.862 4.470 -0.003 0.000 0.281 231 S C 0.137 174.603 174.600 -0.223 0.000 1.333 231 S CA -0.365 57.691 58.200 -0.239 0.000 1.052 231 S CB 0.309 63.122 63.200 -0.644 0.000 0.884 231 S HN 0.465 nan 8.310 nan 0.000 0.506 232 L N 4.616 125.706 121.223 -0.221 0.000 2.375 232 L HA 0.430 4.768 4.340 -0.003 0.000 0.271 232 L C -1.771 175.012 176.870 -0.145 0.000 1.107 232 L CA -1.944 52.825 54.840 -0.119 0.000 0.806 232 L CB 0.310 42.332 42.059 -0.062 0.000 1.146 232 L HN 0.413 nan 8.230 nan 0.000 0.447 233 P HA 0.133 nan 4.420 nan 0.000 0.276 233 P C -0.662 176.688 177.300 0.084 0.000 1.244 233 P CA -0.461 62.697 63.100 0.098 0.000 0.801 233 P CB 0.662 32.467 31.700 0.176 0.000 1.006 234 T N 1.351 115.963 114.554 0.097 0.000 2.870 234 T HA 0.160 4.509 4.350 -0.003 0.000 0.300 234 T C 0.571 175.313 174.700 0.070 0.000 0.989 234 T CA 0.165 62.306 62.100 0.068 0.000 1.139 234 T CB -0.160 68.742 68.868 0.056 0.000 0.920 234 T HN 0.290 nan 8.240 nan 0.000 0.537 235 S N 1.846 117.583 115.700 0.062 0.000 2.579 235 S HA 0.490 4.959 4.470 -0.003 0.000 0.275 235 S C 1.079 175.711 174.600 0.053 0.000 1.345 235 S CA -0.676 57.565 58.200 0.068 0.000 1.031 235 S CB 1.021 64.257 63.200 0.060 0.000 0.892 235 S HN 0.887 nan 8.310 nan 0.000 0.529 236 G N 0.560 109.393 108.800 0.054 0.000 3.019 236 G HA2 0.348 4.306 3.960 -0.003 0.000 0.152 236 G HA3 0.348 4.306 3.960 -0.003 0.000 0.152 236 G C 0.181 175.104 174.900 0.039 0.000 1.320 236 G CA -0.471 44.651 45.100 0.035 0.000 1.013 236 G HN 0.664 nan 8.290 nan 0.000 0.593 237 E N -0.888 119.330 120.200 0.030 0.000 2.170 237 E HA 0.145 4.493 4.350 -0.003 0.000 0.191 237 E C 0.648 177.286 176.600 0.063 0.000 0.981 237 E CA 0.208 56.631 56.400 0.038 0.000 0.830 237 E CB 0.062 29.776 29.700 0.023 0.000 0.775 237 E HN 0.137 nan 8.360 nan 0.000 0.470 238 L N 0.582 121.844 121.223 0.066 0.000 2.387 238 L HA 0.292 4.630 4.340 -0.003 0.000 0.266 238 L C 0.545 177.460 176.870 0.075 0.000 1.059 238 L CA -0.586 54.317 54.840 0.105 0.000 0.801 238 L CB 0.939 43.074 42.059 0.127 0.000 1.223 238 L HN 0.159 nan 8.230 nan 0.000 0.456 239 L N 0.678 121.888 121.223 -0.022 0.000 4.089 239 L HA -0.184 4.154 4.340 -0.003 0.000 0.408 239 L C 0.581 177.440 176.870 -0.019 0.000 1.184 239 L CA 0.101 54.706 54.840 -0.392 0.000 0.947 239 L CB -1.781 40.073 42.059 -0.341 0.000 2.066 239 L HN 0.643 nan 8.230 nan 0.000 0.851 240 V N -4.913 115.102 119.914 0.167 0.000 3.380 240 V HA 0.295 4.413 4.120 -0.003 0.000 0.307 240 V C 1.121 177.295 176.094 0.133 0.000 1.434 240 V CA 0.514 62.899 62.300 0.142 0.000 1.075 240 V CB 1.265 33.138 31.823 0.082 0.000 0.954 240 V HN 0.325 nan 8.190 nan 0.000 0.444 241 S N 1.505 117.322 115.700 0.196 0.000 2.430 241 S HA 0.180 4.649 4.470 -0.003 0.000 0.282 241 S C 1.141 175.646 174.600 -0.158 0.000 1.186 241 S CA -0.165 57.984 58.200 -0.086 0.000 1.060 241 S CB 0.674 63.667 63.200 -0.344 0.000 0.966 241 S HN 0.573 nan 8.310 nan 0.000 0.501 242 E N 3.556 123.670 120.200 -0.143 0.000 2.160 242 E HA -0.162 4.186 4.350 -0.003 0.000 0.195 242 E C 0.720 177.200 176.600 -0.201 0.000 0.991 242 E CA 1.247 57.578 56.400 -0.114 0.000 0.810 242 E CB -0.038 29.612 29.700 -0.084 0.000 0.742 242 E HN 0.752 nan 8.360 nan 0.000 0.466 243 D N -0.572 119.605 120.400 -0.370 0.000 2.265 243 D HA -0.173 4.465 4.640 -0.003 0.000 0.208 243 D C 0.900 177.022 176.300 -0.297 0.000 0.977 243 D CA 0.830 54.602 54.000 -0.378 0.000 0.871 243 D CB -0.152 40.343 40.800 -0.509 0.000 0.925 243 D HN 0.348 nan 8.370 nan 0.000 0.485 244 Y N -0.551 119.551 120.300 -0.331 0.000 2.485 244 Y HA 0.372 4.921 4.550 -0.002 0.000 0.260 244 Y C 1.569 177.314 175.900 -0.259 0.000 1.173 244 Y CA -0.595 57.207 58.100 -0.498 0.000 1.252 244 Y CB -0.113 37.559 38.460 -1.313 0.000 1.123 244 Y HN -0.110 nan 8.280 nan 0.000 0.524 245 G N 1.998 110.798 108.800 0.000 0.000 2.353 245 G HA2 -0.217 3.742 3.960 -0.003 0.000 0.294 245 G HA3 -0.217 3.742 3.960 -0.003 0.000 0.294 245 G C -2.549 172.432 174.900 0.135 0.000 1.077 245 G CA -0.579 44.552 45.100 0.052 0.000 1.098 245 G HN 0.152 nan 8.290 nan 0.000 0.511 246 P HA 0.450 nan 4.420 nan 0.000 0.271 246 P C 0.313 177.641 177.300 0.048 0.000 1.216 246 P CA 0.090 63.296 63.100 0.177 0.000 0.776 246 P CB 1.199 33.005 31.700 0.177 0.000 0.881 247 I N 2.365 122.931 120.570 -0.006 0.000 2.545 247 I HA 0.467 4.635 4.170 -0.003 0.000 0.292 247 I C -0.182 175.893 176.117 -0.071 0.000 1.040 247 I CA -1.130 60.149 61.300 -0.036 0.000 1.068 247 I CB 2.560 40.532 38.000 -0.046 0.000 1.251 247 I HN 0.098 nan 8.210 nan 0.000 0.424 248 V N 6.024 125.903 119.914 -0.059 0.000 2.841 248 V HA 0.581 4.699 4.120 -0.003 0.000 0.310 248 V C -1.382 174.676 176.094 -0.060 0.000 1.090 248 V CA -0.072 62.186 62.300 -0.070 0.000 0.930 248 V CB 2.236 34.040 31.823 -0.032 0.000 1.014 248 V HN 0.903 nan 8.190 nan 0.000 0.425 249 Q N 3.256 123.016 119.800 -0.066 0.000 2.353 249 Q HA 0.680 5.019 4.340 -0.003 0.000 0.275 249 Q C -0.919 175.044 176.000 -0.062 0.000 1.029 249 Q CA -0.388 55.375 55.803 -0.067 0.000 0.848 249 Q CB 2.308 31.003 28.738 -0.071 0.000 1.390 249 Q HN 1.046 nan 8.270 nan 0.000 0.401 250 G N 1.047 109.777 108.800 -0.116 0.000 2.461 250 G HA2 0.608 4.567 3.960 -0.003 0.000 0.323 250 G HA3 0.608 4.567 3.960 -0.003 0.000 0.323 250 G C -1.287 173.301 174.900 -0.521 0.000 1.229 250 G CA -0.363 44.576 45.100 -0.268 0.000 0.941 250 G HN 0.368 nan 8.290 nan 0.000 0.477 251 V N 4.523 124.078 119.914 -0.598 0.000 2.445 251 V HA 0.370 4.488 4.120 -0.003 0.000 0.283 251 V C -0.864 175.059 176.094 -0.285 0.000 1.014 251 V CA -0.906 61.164 62.300 -0.384 0.000 0.852 251 V CB 0.734 32.476 31.823 -0.135 0.000 1.021 251 V HN 0.796 nan 8.190 nan 0.000 0.435 252 H N 2.678 121.794 119.070 0.076 0.000 2.693 252 H HA 0.620 5.174 4.556 -0.003 0.000 0.348 252 H C -0.507 174.875 175.328 0.091 0.000 1.222 252 H CA -1.247 54.869 56.048 0.113 0.000 1.270 252 H CB 2.434 32.293 29.762 0.163 0.000 1.798 252 H HN 0.450 nan 8.280 nan 0.000 0.592 253 K N 2.202 122.746 120.400 0.239 0.000 2.753 253 K HA 0.207 4.526 4.320 -0.003 0.000 0.185 253 K C 1.088 177.761 176.600 0.122 0.000 1.071 253 K CA -0.139 56.230 56.287 0.137 0.000 0.999 253 K CB -0.059 32.487 32.500 0.078 0.000 1.244 253 K HN 0.598 nan 8.250 nan 0.000 0.594 254 I N -0.718 119.953 120.570 0.169 0.000 2.361 254 I HA -0.201 3.967 4.170 -0.003 0.000 0.251 254 I C 1.766 177.920 176.117 0.062 0.000 1.133 254 I CA 1.501 62.904 61.300 0.171 0.000 1.413 254 I CB -0.325 37.812 38.000 0.227 0.000 1.073 254 I HN 0.362 nan 8.210 nan 0.000 0.424 255 S N 0.796 116.523 115.700 0.046 0.000 2.442 255 S HA -0.095 4.373 4.470 -0.003 0.000 0.236 255 S C 1.579 176.158 174.600 -0.036 0.000 1.007 255 S CA 1.018 59.226 58.200 0.013 0.000 0.965 255 S CB -0.400 62.813 63.200 0.022 0.000 0.773 255 S HN 0.617 nan 8.310 nan 0.000 0.504 256 E N 0.679 120.843 120.200 -0.060 0.000 2.501 256 E HA 0.246 4.594 4.350 -0.003 0.000 0.201 256 E C 0.953 177.412 176.600 -0.235 0.000 1.016 256 E CA 0.321 56.659 56.400 -0.104 0.000 0.920 256 E CB 0.274 29.940 29.700 -0.056 0.000 1.023 256 E HN 0.645 nan 8.360 nan 0.000 0.474 257 G N 2.380 110.942 108.800 -0.396 0.000 2.338 257 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.296 257 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.296 257 G C 0.078 174.596 174.900 -0.637 0.000 1.040 257 G CA 0.332 44.771 45.100 -1.101 0.000 1.004 257 G HN 0.249 nan 8.290 nan 0.000 0.509 258 I N 0.041 120.527 120.570 -0.140 0.000 2.418 258 I HA 0.467 4.635 4.170 -0.003 0.000 0.287 258 I C 0.421 176.705 176.117 0.279 0.000 1.008 258 I CA -0.904 60.452 61.300 0.093 0.000 1.104 258 I CB 1.567 39.612 38.000 0.075 0.000 1.264 258 I HN -0.028 nan 8.210 nan 0.000 0.438 259 L N 6.296 127.727 121.223 0.346 0.000 2.317 259 L HA 0.529 4.868 4.340 -0.003 0.000 0.281 259 L C -0.220 176.901 176.870 0.418 0.000 1.024 259 L CA -0.525 54.533 54.840 0.364 0.000 0.810 259 L CB 1.484 43.657 42.059 0.190 0.000 1.240 259 L HN 0.582 nan 8.230 nan 0.000 0.427 260 N N 4.159 123.198 118.700 0.564 0.000 2.448 260 N HA 0.533 5.271 4.740 -0.003 0.000 0.279 260 N C -1.672 174.028 175.510 0.317 0.000 1.025 260 N CA -0.349 52.906 53.050 0.340 0.000 0.898 260 N CB 1.751 40.363 38.487 0.208 0.000 1.303 260 N HN 0.496 nan 8.380 nan 0.000 0.495 261 L N 1.608 123.030 121.223 0.333 0.000 2.365 261 L HA 0.545 4.883 4.340 -0.003 0.000 0.273 261 L C -0.297 176.704 176.870 0.218 0.000 1.000 261 L CA -0.539 54.494 54.840 0.323 0.000 0.819 261 L CB 2.085 44.417 42.059 0.455 0.000 1.284 261 L HN 0.369 nan 8.230 nan 0.000 0.418 262 S N 2.209 117.892 115.700 -0.030 0.000 2.547 262 S HA 0.693 5.161 4.470 -0.003 0.000 0.281 262 S C -1.080 173.220 174.600 -0.500 0.000 1.118 262 S CA -0.762 57.238 58.200 -0.334 0.000 0.947 262 S CB 2.548 65.667 63.200 -0.135 0.000 1.053 262 S HN 0.566 nan 8.310 nan 0.000 0.482 263 R N 1.303 121.265 120.500 -0.897 0.000 2.548 263 R HA 0.678 5.016 4.340 -0.003 0.000 0.280 263 R C -1.676 174.373 176.300 -0.418 0.000 1.061 263 R CA -0.183 55.616 56.100 -0.502 0.000 0.915 263 R CB 1.530 31.642 30.300 -0.313 0.000 1.210 263 R HN 0.655 nan 8.270 nan 0.000 0.442 264 S N 2.181 117.717 115.700 -0.273 0.000 2.540 264 S HA 0.431 4.899 4.470 -0.003 0.000 0.275 264 S C -1.555 172.961 174.600 -0.141 0.000 1.123 264 S CA -0.547 57.503 58.200 -0.251 0.000 0.907 264 S CB 0.821 63.879 63.200 -0.235 0.000 1.081 264 S HN 0.390 nan 8.310 nan 0.000 0.476 265 Y N 1.948 122.163 120.300 -0.142 0.000 2.397 265 Y HA 0.193 4.741 4.550 -0.003 0.000 0.335 265 Y C 2.104 177.953 175.900 -0.086 0.000 1.213 265 Y CA -0.162 57.877 58.100 -0.101 0.000 1.391 265 Y CB 0.506 38.877 38.460 -0.149 0.000 1.293 265 Y HN 0.839 nan 8.280 nan 0.000 0.557 266 T N -2.133 112.494 114.554 0.121 0.000 2.999 266 T HA 0.307 4.655 4.350 -0.003 0.000 0.247 266 T C 0.968 175.682 174.700 0.025 0.000 1.012 266 T CA 0.333 62.452 62.100 0.032 0.000 1.048 266 T CB -0.124 68.748 68.868 0.006 0.000 1.020 266 T HN 0.538 nan 8.240 nan 0.000 0.478 267 A N 1.979 124.819 122.820 0.032 0.000 3.063 267 A HA 0.601 4.920 4.320 -0.003 0.000 0.263 267 A C 1.432 179.015 177.584 -0.001 0.000 1.736 267 A CA -0.390 51.656 52.037 0.015 0.000 1.408 267 A CB -1.150 17.869 19.000 0.032 0.000 1.108 267 A HN 0.552 nan 8.150 nan 0.000 0.621 268 L N -0.353 120.869 121.223 -0.002 0.000 2.093 268 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 268 L C 2.508 179.291 176.870 -0.145 0.000 1.085 268 L CA 1.520 56.353 54.840 -0.011 0.000 0.755 268 L CB -0.287 41.774 42.059 0.004 0.000 0.904 268 L HN 0.771 nan 8.230 nan 0.000 0.435 269 E N 0.384 120.511 120.200 -0.123 0.000 2.051 269 E HA -0.200 4.149 4.350 -0.003 0.000 0.192 269 E C 2.241 178.733 176.600 -0.181 0.000 0.991 269 E CA 1.504 57.805 56.400 -0.164 0.000 0.799 269 E CB 0.145 29.788 29.700 -0.097 0.000 0.748 269 E HN 0.255 nan 8.360 nan 0.000 0.449 270 V N 0.821 120.678 119.914 -0.094 0.000 2.343 270 V HA -0.257 3.862 4.120 -0.003 0.000 0.247 270 V C 2.213 178.244 176.094 -0.106 0.000 1.051 270 V CA 1.963 64.246 62.300 -0.028 0.000 1.036 270 V CB -0.751 31.130 31.823 0.097 0.000 0.654 270 V HN 0.422 nan 8.190 nan 0.000 0.451 271 Y N 1.546 121.532 120.300 -0.523 0.000 2.145 271 Y HA -0.181 4.368 4.550 -0.002 0.000 0.286 271 Y C 2.692 178.168 175.900 -0.706 0.000 1.145 271 Y CA 1.545 59.060 58.100 -0.974 0.000 1.148 271 Y CB -0.596 37.317 38.460 -0.912 0.000 0.981 271 Y HN 0.137 nan 8.280 nan 0.000 0.507 272 R N -0.052 119.847 120.500 -1.001 0.000 2.103 272 R HA -0.194 4.145 4.340 -0.003 0.000 0.242 272 R C 2.437 178.231 176.300 -0.843 0.000 1.142 272 R CA 1.435 56.564 56.100 -1.619 0.000 0.960 272 R CB -0.748 28.783 30.300 -1.282 0.000 0.858 272 R HN 0.417 nan 8.270 nan 0.000 0.439 273 A N 1.052 123.603 122.820 -0.448 0.000 2.019 273 A HA -0.162 4.157 4.320 -0.003 0.000 0.219 273 A C 2.176 179.683 177.584 -0.129 0.000 1.164 273 A CA 1.692 53.593 52.037 -0.227 0.000 0.644 273 A CB -0.472 18.450 19.000 -0.130 0.000 0.805 273 A HN 0.463 nan 8.150 nan 0.000 0.449 274 S N -0.442 115.198 115.700 -0.099 0.000 2.442 274 S HA -0.146 4.322 4.470 -0.003 0.000 0.236 274 S C 0.678 175.313 174.600 0.058 0.000 1.007 274 S CA 1.071 59.300 58.200 0.048 0.000 0.965 274 S CB -0.562 62.760 63.200 0.203 0.000 0.773 274 S HN 0.642 nan 8.310 nan 0.000 0.504 275 E N 0.078 120.278 120.200 0.001 0.000 2.539 275 E HA -0.170 4.179 4.350 -0.003 0.000 0.253 275 E C -0.396 176.339 176.600 0.225 0.000 1.145 275 E CA 0.718 57.200 56.400 0.137 0.000 0.738 275 E CB -1.893 27.850 29.700 0.072 0.000 1.308 275 E HN 0.429 nan 8.360 nan 0.000 0.409 276 S N 0.555 116.427 115.700 0.287 0.000 2.317 276 S HA 0.250 4.718 4.470 -0.003 0.000 0.144 276 S C -2.421 172.347 174.600 0.279 0.000 1.660 276 S CA -1.189 57.152 58.200 0.235 0.000 1.273 276 S CB 0.724 64.056 63.200 0.221 0.000 1.330 276 S HN 0.061 nan 8.310 nan 0.000 0.395 277 P HA 0.242 nan 4.420 nan 0.000 0.275 277 P C -0.850 176.530 177.300 0.133 0.000 1.228 277 P CA -0.207 62.839 63.100 -0.091 0.000 0.786 277 P CB 0.595 31.921 31.700 -0.623 0.000 0.927 278 E N 1.666 122.057 120.200 0.318 0.000 1.993 278 E HA 0.101 4.449 4.350 -0.003 0.000 0.271 278 E C 0.315 177.024 176.600 0.181 0.000 1.008 278 E CA -0.066 56.496 56.400 0.271 0.000 0.814 278 E CB 0.489 30.414 29.700 0.375 0.000 1.098 278 E HN 0.471 nan 8.360 nan 0.000 0.407 279 E N 1.065 121.280 120.200 0.024 0.000 2.447 279 E HA 0.066 4.414 4.350 -0.003 0.000 0.204 279 E C -0.128 176.356 176.600 -0.193 0.000 0.977 279 E CA 0.409 56.759 56.400 -0.083 0.000 0.950 279 E CB 0.977 30.618 29.700 -0.099 0.000 0.975 279 E HN 0.147 nan 8.360 nan 0.000 0.496 280 T N 0.553 115.015 114.554 -0.153 0.000 2.991 280 T HA 0.617 4.965 4.350 -0.003 0.000 0.303 280 T C -0.372 174.244 174.700 -0.139 0.000 1.015 280 T CA -0.302 61.686 62.100 -0.186 0.000 1.007 280 T CB 1.887 70.671 68.868 -0.140 0.000 1.034 280 T HN 0.296 nan 8.240 nan 0.000 0.446 281 G N 1.644 110.342 108.800 -0.171 0.000 2.359 281 G HA2 0.409 4.367 3.960 -0.003 0.000 0.293 281 G HA3 0.409 4.367 3.960 -0.003 0.000 0.293 281 G C -0.567 174.256 174.900 -0.127 0.000 1.300 281 G CA -0.316 44.719 45.100 -0.109 0.000 0.888 281 G HN 0.913 nan 8.290 nan 0.000 0.541 282 T N -0.705 113.806 114.554 -0.072 0.000 2.909 282 T HA 0.640 4.988 4.350 -0.003 0.000 0.289 282 T C 1.271 175.933 174.700 -0.062 0.000 1.005 282 T CA -0.413 61.648 62.100 -0.066 0.000 1.084 282 T CB 1.452 70.304 68.868 -0.027 0.000 0.975 282 T HN 0.575 nan 8.240 nan 0.000 0.509 283 L N 0.937 122.102 121.223 -0.096 0.000 2.467 283 L HA 0.565 4.903 4.340 -0.003 0.000 0.213 283 L C 1.081 177.935 176.870 -0.027 0.000 1.053 283 L CA -0.013 54.769 54.840 -0.096 0.000 0.847 283 L CB 0.001 41.846 42.059 -0.358 0.000 1.075 283 L HN 0.937 nan 8.230 nan 0.000 0.479 284 A N -0.242 122.552 122.820 -0.043 0.000 2.594 284 A HA 0.640 4.958 4.320 -0.003 0.000 0.296 284 A C -1.526 176.075 177.584 0.028 0.000 1.061 284 A CA -0.368 51.686 52.037 0.029 0.000 0.689 284 A CB 1.578 20.605 19.000 0.044 0.000 1.280 284 A HN -0.199 nan 8.150 nan 0.000 0.406 285 V N 1.357 121.299 119.914 0.047 0.000 2.531 285 V HA 0.677 4.796 4.120 -0.003 0.000 0.301 285 V C -0.462 175.644 176.094 0.020 0.000 1.034 285 V CA -0.600 61.718 62.300 0.029 0.000 0.865 285 V CB 1.511 33.347 31.823 0.021 0.000 0.995 285 V HN 0.813 nan 8.190 nan 0.000 0.424 286 V N 2.675 122.557 119.914 -0.053 0.000 2.680 286 V HA 0.799 4.917 4.120 -0.003 0.000 0.309 286 V C 0.622 176.455 176.094 -0.436 0.000 1.052 286 V CA -0.453 61.704 62.300 -0.237 0.000 0.908 286 V CB 2.231 33.853 31.823 -0.334 0.000 1.001 286 V HN 0.970 nan 8.190 nan 0.000 0.431 287 G N 1.951 110.383 108.800 -0.613 0.000 2.377 287 G HA2 0.622 4.580 3.960 -0.003 0.000 0.299 287 G HA3 0.622 4.580 3.960 -0.003 0.000 0.299 287 G C -1.308 173.028 174.900 -0.941 0.000 1.150 287 G CA -0.144 44.623 45.100 -0.556 0.000 0.847 287 G HN 0.382 nan 8.290 nan 0.000 0.501 288 F N 1.006 120.788 119.950 -0.280 0.000 2.445 288 F HA 0.386 4.911 4.527 -0.003 0.000 0.348 288 F C 0.557 176.229 175.800 -0.213 0.000 1.125 288 F CA -0.903 56.916 58.000 -0.302 0.000 0.983 288 F CB 2.259 41.076 39.000 -0.305 0.000 1.198 288 F HN 0.285 nan 8.300 nan 0.000 0.436 289 K N 3.218 123.587 120.400 -0.052 0.000 2.276 289 K HA 0.463 4.782 4.320 -0.003 0.000 0.283 289 K C -0.745 175.849 176.600 -0.011 0.000 1.044 289 K CA -0.390 55.872 56.287 -0.043 0.000 0.944 289 K CB 0.974 33.438 32.500 -0.060 0.000 1.012 289 K HN 0.455 nan 8.250 nan 0.000 0.472 290 V N 7.447 127.348 119.914 -0.021 0.000 2.439 290 V HA 0.002 4.120 4.120 -0.003 0.000 0.271 290 V C 1.278 177.365 176.094 -0.013 0.000 1.040 290 V CA 0.082 62.368 62.300 -0.023 0.000 1.002 290 V CB 0.618 32.418 31.823 -0.038 0.000 1.000 290 V HN 0.835 nan 8.190 nan 0.000 0.477 291 L N 3.487 124.709 121.223 -0.002 0.000 2.202 291 L HA 0.190 4.528 4.340 -0.003 0.000 0.205 291 L C 0.821 177.689 176.870 -0.003 0.000 1.083 291 L CA 0.846 55.688 54.840 0.003 0.000 0.790 291 L CB -0.005 42.065 42.059 0.019 0.000 0.942 291 L HN 0.617 nan 8.230 nan 0.000 0.452 292 Q N 0.019 119.814 119.800 -0.009 0.000 2.305 292 Q HA 0.243 4.582 4.340 -0.003 0.000 0.271 292 Q C -0.873 175.114 176.000 -0.022 0.000 1.046 292 Q CA -0.442 55.353 55.803 -0.013 0.000 0.798 292 Q CB 2.790 31.522 28.738 -0.010 0.000 1.286 292 Q HN -0.070 nan 8.270 nan 0.000 0.435 293 K N 3.961 124.347 120.400 -0.022 0.000 2.111 293 K HA 0.119 4.437 4.320 -0.003 0.000 0.249 293 K C -0.911 175.673 176.600 -0.027 0.000 1.157 293 K CA 0.158 56.428 56.287 -0.028 0.000 1.048 293 K CB -0.050 32.435 32.500 -0.024 0.000 1.498 293 K HN 0.492 nan 8.250 nan 0.000 0.344 294 K N 0.378 120.759 120.400 -0.032 0.000 2.536 294 K HA 0.477 4.795 4.320 -0.003 0.000 0.269 294 K C -1.183 175.393 176.600 -0.040 0.000 0.965 294 K CA -1.113 55.156 56.287 -0.031 0.000 0.860 294 K CB 1.205 33.691 32.500 -0.024 0.000 1.423 294 K HN 0.137 nan 8.250 nan 0.000 0.438 295 A N 1.147 123.947 122.820 -0.035 0.000 2.548 295 A HA 0.328 4.646 4.320 -0.003 0.000 0.247 295 A C 0.017 177.575 177.584 -0.043 0.000 1.067 295 A CA 0.858 52.872 52.037 -0.038 0.000 0.757 295 A CB -0.192 18.792 19.000 -0.026 0.000 0.996 295 A HN 0.735 nan 8.150 nan 0.000 0.504 296 T N 0.371 114.890 114.554 -0.058 0.000 2.648 296 T HA 0.723 5.072 4.350 -0.003 0.000 0.304 296 T C -0.438 174.219 174.700 -0.071 0.000 1.312 296 T CA 0.356 62.418 62.100 -0.063 0.000 1.023 296 T CB 1.612 70.434 68.868 -0.077 0.000 1.612 296 T HN 1.237 nan 8.240 nan 0.000 0.487 297 T N -0.201 114.306 114.554 -0.077 0.000 2.731 297 T HA 0.697 5.045 4.350 -0.003 0.000 0.300 297 T C -1.906 172.728 174.700 -0.110 0.000 1.283 297 T CA -0.338 61.725 62.100 -0.061 0.000 1.005 297 T CB 1.377 70.243 68.868 -0.003 0.000 1.420 297 T HN 0.545 nan 8.240 nan 0.000 0.503 298 V N 2.201 122.063 119.914 -0.086 0.000 2.735 298 V HA 0.854 4.973 4.120 -0.003 0.000 0.310 298 V C -0.370 175.653 176.094 -0.118 0.000 1.061 298 V CA -0.601 61.604 62.300 -0.158 0.000 0.913 298 V CB 1.608 33.240 31.823 -0.319 0.000 1.005 298 V HN 0.933 nan 8.190 nan 0.000 0.428 299 V N 0.315 120.154 119.914 -0.124 0.000 3.007 299 V HA 0.703 4.821 4.120 -0.003 0.000 0.311 299 V C -1.002 175.004 176.094 -0.147 0.000 1.120 299 V CA -0.989 61.239 62.300 -0.120 0.000 0.980 299 V CB 2.006 33.829 31.823 0.000 0.000 1.033 299 V HN 0.519 nan 8.190 nan 0.000 0.429 300 F N 1.720 121.713 119.950 0.071 0.000 2.456 300 F HA 0.676 5.202 4.527 -0.002 0.000 0.358 300 F C 0.603 176.445 175.800 0.070 0.000 1.095 300 F CA 0.319 58.368 58.000 0.082 0.000 1.216 300 F CB 0.700 39.750 39.000 0.083 0.000 1.125 300 F HN 0.858 nan 8.300 nan 0.000 0.549 301 E N 2.210 122.555 120.200 0.241 0.000 2.308 301 E HA 0.193 4.541 4.350 -0.003 0.000 0.275 301 E C -1.501 175.173 176.600 0.123 0.000 0.890 301 E CA -0.930 55.556 56.400 0.142 0.000 0.754 301 E CB 1.274 31.025 29.700 0.085 0.000 1.207 301 E HN 0.435 nan 8.360 nan 0.000 0.426 302 D N 1.576 122.028 120.400 0.086 0.000 2.449 302 D HA 0.044 4.682 4.640 -0.003 0.000 0.236 302 D C -0.624 175.709 176.300 0.054 0.000 1.149 302 D CA 0.675 54.714 54.000 0.066 0.000 0.878 302 D CB 1.446 42.271 40.800 0.041 0.000 1.198 302 D HN 0.240 nan 8.370 nan 0.000 0.446 303 S N 0.645 116.379 115.700 0.058 0.000 2.542 303 S HA 0.164 4.633 4.470 -0.003 0.000 0.293 303 S C 0.778 175.400 174.600 0.037 0.000 1.089 303 S CA -0.712 57.518 58.200 0.050 0.000 0.961 303 S CB 1.375 64.618 63.200 0.073 0.000 1.062 303 S HN 0.312 nan 8.310 nan 0.000 0.483 304 E N 1.326 121.542 120.200 0.026 0.000 2.265 304 E HA -0.112 4.236 4.350 -0.003 0.000 0.196 304 E C 1.560 178.178 176.600 0.029 0.000 0.996 304 E CA 1.568 57.980 56.400 0.021 0.000 0.832 304 E CB -0.139 29.568 29.700 0.013 0.000 0.756 304 E HN 0.861 nan 8.360 nan 0.000 0.491 305 T N -1.781 112.795 114.554 0.038 0.000 3.113 305 T HA 0.035 4.384 4.350 -0.003 0.000 0.256 305 T C 0.986 175.717 174.700 0.051 0.000 1.131 305 T CA 0.269 62.395 62.100 0.043 0.000 1.074 305 T CB 0.018 68.916 68.868 0.049 0.000 0.944 305 T HN -0.039 nan 8.240 nan 0.000 0.516 306 M N 1.974 121.605 119.600 0.053 0.000 2.746 306 M HA 0.322 4.800 4.480 -0.003 0.000 0.209 306 M C -2.029 174.296 176.300 0.041 0.000 1.077 306 M CA -2.009 53.324 55.300 0.055 0.000 0.695 306 M CB 1.908 34.549 32.600 0.069 0.000 1.416 306 M HN -0.095 nan 8.290 nan 0.000 0.459 307 P HA -0.123 nan 4.420 nan 0.000 0.219 307 P C 0.265 177.577 177.300 0.020 0.000 1.146 307 P CA 1.445 64.560 63.100 0.025 0.000 0.808 307 P CB 0.132 31.846 31.700 0.023 0.000 0.779 308 N N -0.513 118.200 118.700 0.022 0.000 2.230 308 N HA 0.078 4.817 4.740 -0.003 0.000 0.202 308 N C 1.090 176.602 175.510 0.003 0.000 1.119 308 N CA 0.118 53.174 53.050 0.011 0.000 0.851 308 N CB 0.302 38.798 38.487 0.016 0.000 0.990 308 N HN 0.099 nan 8.380 nan 0.000 0.497 309 G N 0.839 109.649 108.800 0.016 0.000 2.491 309 G HA2 0.279 4.238 3.960 -0.003 0.000 0.238 309 G HA3 0.279 4.238 3.960 -0.003 0.000 0.238 309 G C -0.064 174.840 174.900 0.007 0.000 1.277 309 G CA -0.224 44.889 45.100 0.023 0.000 0.851 309 G HN 0.192 nan 8.290 nan 0.000 0.573 310 I N 1.640 122.212 120.570 0.003 0.000 2.330 310 I HA 0.144 4.312 4.170 -0.003 0.000 0.286 310 I C 0.615 176.725 176.117 -0.012 0.000 1.025 310 I CA -0.313 60.959 61.300 -0.046 0.000 1.197 310 I CB 0.967 38.875 38.000 -0.154 0.000 1.358 310 I HN 0.612 nan 8.210 nan 0.000 0.467 311 T N 4.630 119.190 114.554 0.010 0.000 3.639 311 T HA -0.218 4.131 4.350 -0.003 0.000 0.386 311 T C 1.142 175.907 174.700 0.108 0.000 0.764 311 T CA 0.957 63.093 62.100 0.061 0.000 1.954 311 T CB -1.226 67.680 68.868 0.064 0.000 1.755 311 T HN 1.250 nan 8.240 nan 0.000 0.715 312 G N -0.064 108.798 108.800 0.103 0.000 2.148 312 G HA2 -0.168 3.790 3.960 -0.003 0.000 0.254 312 G HA3 -0.168 3.790 3.960 -0.003 0.000 0.254 312 G C 0.199 175.183 174.900 0.140 0.000 0.981 312 G CA 0.552 45.741 45.100 0.150 0.000 0.670 312 G HN 1.881 nan 8.290 nan 0.000 0.528 313 T N -2.300 112.298 114.554 0.073 0.000 2.876 313 T HA 0.727 5.075 4.350 -0.003 0.000 0.289 313 T C -0.594 174.145 174.700 0.063 0.000 1.014 313 T CA 0.099 62.228 62.100 0.048 0.000 0.986 313 T CB 2.804 71.641 68.868 -0.051 0.000 1.021 313 T HN 0.450 nan 8.240 nan 0.000 0.458 314 T N 3.726 118.295 114.554 0.025 0.000 2.879 314 T HA 0.577 4.925 4.350 -0.003 0.000 0.290 314 T C -0.722 173.864 174.700 -0.190 0.000 0.993 314 T CA -0.663 61.366 62.100 -0.119 0.000 0.975 314 T CB 0.737 69.488 68.868 -0.194 0.000 0.981 314 T HN 0.616 nan 8.240 nan 0.000 0.439 315 L N 3.421 124.478 121.223 -0.278 0.000 2.346 315 L HA 0.688 5.027 4.340 -0.003 0.000 0.276 315 L C -1.063 175.597 176.870 -0.350 0.000 1.006 315 L CA -0.963 53.768 54.840 -0.183 0.000 0.817 315 L CB 1.459 43.395 42.059 -0.205 0.000 1.272 315 L HN 0.524 nan 8.230 nan 0.000 0.421 316 F N 1.086 121.032 119.950 -0.006 0.000 2.492 316 F HA 0.403 4.928 4.527 -0.003 0.000 0.327 316 F C 0.463 176.212 175.800 -0.086 0.000 1.079 316 F CA -0.766 57.208 58.000 -0.043 0.000 0.967 316 F CB 1.527 40.480 39.000 -0.078 0.000 1.169 316 F HN 0.533 nan 8.300 nan 0.000 0.472 317 N N 0.231 119.035 118.700 0.173 0.000 2.491 317 N HA 0.158 4.896 4.740 -0.003 0.000 0.279 317 N C 0.030 175.584 175.510 0.074 0.000 1.236 317 N CA -0.867 52.203 53.050 0.033 0.000 0.982 317 N CB 0.161 38.651 38.487 0.006 0.000 1.194 317 N HN 0.683 nan 8.380 nan 0.000 0.582 318 W N -1.389 119.740 121.300 -0.285 0.000 3.204 318 W HA 0.242 4.900 4.660 -0.003 0.000 0.249 318 W C -0.481 175.776 176.519 -0.436 0.000 1.322 318 W CA -0.643 56.490 57.345 -0.353 0.000 1.593 318 W CB -1.733 27.398 29.460 -0.549 0.000 1.122 318 W HN 0.493 nan 8.180 nan 0.000 0.710 319 Y N 0.823 121.320 120.300 0.327 0.000 2.457 319 Y HA 0.416 4.965 4.550 -0.000 0.000 0.263 319 Y C 2.207 178.171 175.900 0.105 0.000 1.164 319 Y CA -0.592 57.602 58.100 0.156 0.000 1.274 319 Y CB -0.367 38.182 38.460 0.148 0.000 1.097 319 Y HN 0.135 nan 8.280 nan 0.000 0.523 320 G N 0.680 109.602 108.800 0.203 0.000 2.147 320 G HA2 -0.291 3.668 3.960 -0.003 0.000 0.244 320 G HA3 -0.291 3.668 3.960 -0.003 0.000 0.244 320 G C -0.383 174.668 174.900 0.252 0.000 1.005 320 G CA -0.123 45.055 45.100 0.129 0.000 0.713 320 G HN 0.291 nan 8.290 nan 0.000 0.515 321 N N 0.024 118.914 118.700 0.318 0.000 2.499 321 N HA 0.414 5.153 4.740 -0.003 0.000 0.281 321 N C 0.459 176.160 175.510 0.319 0.000 1.098 321 N CA -0.554 52.669 53.050 0.288 0.000 0.979 321 N CB 0.967 39.593 38.487 0.232 0.000 1.121 321 N HN 0.446 nan 8.380 nan 0.000 0.466 322 R N 1.721 122.355 120.500 0.224 0.000 2.449 322 R HA 0.174 4.512 4.340 -0.003 0.000 0.296 322 R C -0.118 176.187 176.300 0.009 0.000 1.047 322 R CA -0.153 55.932 56.100 -0.025 0.000 1.018 322 R CB 0.152 30.431 30.300 -0.034 0.000 0.962 322 R HN 0.547 nan 8.270 nan 0.000 0.428 323 I N 5.614 126.173 120.570 -0.019 0.000 2.347 323 I HA -0.032 4.137 4.170 -0.003 0.000 0.294 323 I C 1.046 177.228 176.117 0.108 0.000 1.090 323 I CA 0.367 61.709 61.300 0.070 0.000 1.314 323 I CB 1.225 39.273 38.000 0.080 0.000 1.423 323 I HN 0.666 nan 8.210 nan 0.000 0.503 324 Q N 4.007 123.835 119.800 0.047 0.000 2.384 324 Q HA 0.100 4.439 4.340 -0.003 0.000 0.207 324 Q C 0.299 176.253 176.000 -0.078 0.000 0.904 324 Q CA 0.140 55.937 55.803 -0.010 0.000 0.933 324 Q CB 0.553 29.282 28.738 -0.014 0.000 1.077 324 Q HN 0.834 nan 8.270 nan 0.000 0.522 325 S N -2.894 112.766 115.700 -0.067 0.000 2.643 325 S HA 0.632 5.100 4.470 -0.003 0.000 0.270 325 S C 0.398 174.932 174.600 -0.110 0.000 1.166 325 S CA -0.203 57.902 58.200 -0.158 0.000 0.815 325 S CB 1.464 64.592 63.200 -0.120 0.000 1.139 325 S HN 0.269 nan 8.310 nan 0.000 0.472 326 G N -0.296 108.383 108.800 -0.201 0.000 2.176 326 G HA2 -0.119 3.839 3.960 -0.003 0.000 0.232 326 G HA3 -0.119 3.839 3.960 -0.003 0.000 0.232 326 G C -0.298 174.550 174.900 -0.086 0.000 0.986 326 G CA 0.598 45.625 45.100 -0.121 0.000 0.643 326 G HN 2.029 nan 8.290 nan 0.000 0.522 327 Y N -1.097 119.035 120.300 -0.280 0.000 2.545 327 Y HA 0.826 5.374 4.550 -0.003 0.000 0.348 327 Y C -0.619 175.053 175.900 -0.380 0.000 1.002 327 Y CA -2.843 55.121 58.100 -0.227 0.000 1.039 327 Y CB 0.973 39.370 38.460 -0.105 0.000 1.271 327 Y HN -0.007 nan 8.280 nan 0.000 0.467 328 F N 1.298 121.337 119.950 0.148 0.000 2.425 328 F HA 0.627 5.153 4.527 -0.002 0.000 0.331 328 F C -0.383 175.502 175.800 0.141 0.000 1.085 328 F CA -1.219 56.805 58.000 0.040 0.000 1.028 328 F CB 1.919 40.940 39.000 0.035 0.000 1.177 328 F HN 0.318 nan 8.300 nan 0.000 0.487 329 V N 4.798 124.836 119.914 0.206 0.000 2.350 329 V HA 0.288 4.407 4.120 -0.003 0.000 0.276 329 V C -0.210 175.971 176.094 0.145 0.000 1.028 329 V CA -0.541 61.835 62.300 0.127 0.000 0.860 329 V CB 0.907 32.746 31.823 0.028 0.000 0.990 329 V HN 0.376 nan 8.190 nan 0.000 0.453 330 I N 5.166 125.822 120.570 0.143 0.000 2.330 330 I HA 0.342 4.511 4.170 -0.003 0.000 0.286 330 I C 0.368 176.577 176.117 0.154 0.000 1.025 330 I CA -0.697 60.647 61.300 0.072 0.000 1.197 330 I CB 1.264 39.215 38.000 -0.080 0.000 1.358 330 I HN 0.579 nan 8.210 nan 0.000 0.467 331 Q N 7.305 127.182 119.800 0.127 0.000 2.392 331 Q HA 0.275 4.614 4.340 -0.003 0.000 0.262 331 Q C -1.911 174.087 176.000 -0.003 0.000 1.003 331 Q CA -1.153 54.716 55.803 0.111 0.000 0.888 331 Q CB 0.540 29.325 28.738 0.078 0.000 1.260 331 Q HN 0.409 nan 8.270 nan 0.000 0.435 332 P HA 0.153 nan 4.420 nan 0.000 0.277 332 P C -0.011 177.232 177.300 -0.096 0.000 1.276 332 P CA -0.284 62.686 63.100 -0.217 0.000 0.788 332 P CB 0.520 31.925 31.700 -0.491 0.000 1.114 333 G N -0.490 108.263 108.800 -0.078 0.000 2.510 333 G HA2 0.251 4.210 3.960 -0.003 0.000 0.280 333 G HA3 0.251 4.210 3.960 -0.003 0.000 0.280 333 G C -0.489 174.522 174.900 0.185 0.000 1.386 333 G CA -0.233 44.903 45.100 0.060 0.000 1.047 333 G HN 0.537 nan 8.290 nan 0.000 0.527 334 E N -1.344 118.927 120.200 0.118 0.000 2.343 334 E HA 0.395 4.743 4.350 -0.003 0.000 0.269 334 E C -0.309 176.322 176.600 0.052 0.000 1.047 334 E CA -0.242 56.199 56.400 0.069 0.000 0.874 334 E CB 0.830 30.544 29.700 0.024 0.000 1.033 334 E HN 0.230 nan 8.360 nan 0.000 0.409 335 I N 3.942 124.476 120.570 -0.060 0.000 2.377 335 I HA 0.208 4.376 4.170 -0.003 0.000 0.293 335 I C -0.143 175.914 176.117 -0.099 0.000 0.987 335 I CA -0.627 60.577 61.300 -0.160 0.000 1.185 335 I CB 1.084 38.897 38.000 -0.313 0.000 1.341 335 I HN 0.575 nan 8.210 nan 0.000 0.455 336 N N 2.680 121.331 118.700 -0.082 0.000 2.738 336 N HA -0.178 4.561 4.740 -0.003 0.000 0.249 336 N C -0.045 175.443 175.510 -0.037 0.000 1.047 336 N CA 0.554 53.570 53.050 -0.056 0.000 0.707 336 N CB -0.876 37.573 38.487 -0.062 0.000 0.937 336 N HN 0.631 nan 8.380 nan 0.000 0.545 337 S N -0.722 114.963 115.700 -0.025 0.000 2.560 337 S HA 0.507 4.975 4.470 -0.003 0.000 0.284 337 S C 0.631 175.222 174.600 -0.014 0.000 1.327 337 S CA 0.174 58.365 58.200 -0.016 0.000 1.055 337 S CB 0.635 63.832 63.200 -0.006 0.000 0.868 337 S HN 0.457 nan 8.310 nan 0.000 0.506 338 A N 5.282 128.095 122.820 -0.012 0.000 2.282 338 A HA 0.860 5.179 4.320 -0.003 0.000 0.324 338 A C -2.432 175.148 177.584 -0.006 0.000 1.119 338 A CA -1.556 50.476 52.037 -0.010 0.000 0.880 338 A CB -0.220 18.774 19.000 -0.010 0.000 1.294 338 A HN 0.694 nan 8.150 nan 0.000 0.493 339 P HA 0.321 nan 4.420 nan 0.000 0.276 339 P C -0.470 176.829 177.300 -0.001 0.000 1.261 339 P CA -0.453 62.646 63.100 -0.002 0.000 0.800 339 P CB 0.310 32.009 31.700 -0.001 0.000 1.066 340 I N -1.388 119.183 120.570 0.001 0.000 2.406 340 I HA 0.537 4.705 4.170 -0.003 0.000 0.293 340 I C -0.036 176.082 176.117 0.001 0.000 1.101 340 I CA -0.413 60.889 61.300 0.002 0.000 1.334 340 I CB -0.554 37.449 38.000 0.005 0.000 1.421 340 I HN 0.196 nan 8.210 nan 0.000 0.513 341 A N 0.000 122.820 122.820 0.000 0.000 2.254 341 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 341 A CA 0.000 52.037 52.037 0.000 0.000 0.836 341 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 341 A HN 0.000 nan 8.150 nan 0.000 0.486