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 2f16_1_W DATA FIRST_RESID -8 DATA SEQUENCE SDPSSINGXG IVVAMTGKSC KAIACDLRLG SQSLGVSNKF EKIFHXYGHV DATA SEQUENCE FLGITGLATD VTTLNEMFRY KTNLYKLKEE RAIEPETFTQ LVSSSLYERR DATA SEQUENCE FGPYFVGPVV AGINGKPFIA GFDLIGCIDE ADFIVSGTAS DQLFGMCESL DATA SEQUENCE YEPNLEPEDL FETISQALLN AADRDALSGW GAVVYIIKXK DEVVKRYLKM DATA SEQUENCE RQD 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 -8 S HA 0.000 nan 4.470 nan 0.000 0.327 -8 S C 0.000 174.529 174.600 -0.119 0.000 1.055 -8 S CA 0.000 58.151 58.200 -0.081 0.000 1.107 -8 S CB 0.000 63.167 63.200 -0.056 0.000 0.593 -7 D N 3.653 123.989 120.400 -0.106 0.000 2.411 -7 D HA 0.417 5.057 4.640 0.000 0.000 0.225 -7 D C -2.109 174.087 176.300 -0.172 0.000 1.156 -7 D CA -2.093 51.831 54.000 -0.127 0.000 0.874 -7 D CB 1.401 42.163 40.800 -0.063 0.000 1.034 -7 D HN -0.013 nan 8.370 nan 0.000 0.502 -6 P HA -0.096 nan 4.420 nan 0.000 0.219 -6 P C 0.670 177.893 177.300 -0.128 0.000 1.144 -6 P CA 0.859 63.745 63.100 -0.358 0.000 0.806 -6 P CB 0.352 31.452 31.700 -1.000 0.000 0.771 -5 S N -2.022 113.640 115.700 -0.063 0.000 2.605 -5 S HA 0.119 4.589 4.470 0.000 0.000 0.217 -5 S C 1.087 175.699 174.600 0.020 0.000 0.958 -5 S CA 0.286 58.510 58.200 0.040 0.000 0.919 -5 S CB -0.187 63.069 63.200 0.093 0.000 0.780 -5 S HN 0.064 nan 8.310 nan 0.000 0.507 -4 S N 0.436 116.125 115.700 -0.018 0.000 2.937 -4 S HA 0.334 4.804 4.470 0.000 0.000 0.252 -4 S C 0.881 175.459 174.600 -0.038 0.000 1.022 -4 S CA -0.349 57.840 58.200 -0.019 0.000 1.079 -4 S CB 0.242 63.430 63.200 -0.021 0.000 1.035 -4 S HN 0.268 nan 8.310 nan 0.000 0.594 -3 I N 2.224 122.767 120.570 -0.045 0.000 2.494 -3 I HA 0.084 4.254 4.170 0.000 0.000 0.250 -3 I C 1.510 177.589 176.117 -0.063 0.000 1.112 -3 I CA 1.340 62.605 61.300 -0.057 0.000 1.438 -3 I CB -1.067 36.895 38.000 -0.063 0.000 1.111 -3 I HN 0.305 nan 8.210 nan 0.000 0.431 -2 N N -0.021 118.647 118.700 -0.054 0.000 2.387 -2 N HA 0.194 4.934 4.740 0.000 0.000 0.176 -2 N C 0.940 176.416 175.510 -0.057 0.000 1.022 -2 N CA 0.652 53.656 53.050 -0.077 0.000 0.883 -2 N CB 0.310 38.745 38.487 -0.088 0.000 1.019 -2 N HN 0.381 nan 8.380 nan 0.000 0.435 2 I N -2.545 118.068 120.570 0.072 0.000 3.006 2 I HA 0.910 5.080 4.170 0.000 0.000 0.306 2 I C -1.190 174.954 176.117 0.046 0.000 1.250 2 I CA -1.485 59.845 61.300 0.049 0.000 0.996 2 I CB 2.260 40.273 38.000 0.021 0.000 1.261 2 I HN 0.478 nan 8.210 nan 0.000 0.442 3 V N 3.375 123.308 119.914 0.032 0.000 2.932 3 V HA 0.698 4.818 4.120 0.000 0.000 0.307 3 V C -1.088 175.008 176.094 0.003 0.000 1.147 3 V CA -0.617 61.701 62.300 0.030 0.000 0.951 3 V CB 2.418 34.277 31.823 0.060 0.000 1.031 3 V HN 0.693 nan 8.190 nan 0.000 0.426 4 V N 3.369 123.281 119.914 -0.003 0.000 3.012 4 V HA 1.004 5.124 4.120 0.000 0.000 0.307 4 V C -0.890 175.204 176.094 0.001 0.000 1.166 4 V CA 0.164 62.450 62.300 -0.024 0.000 0.974 4 V CB 2.156 33.944 31.823 -0.059 0.000 1.040 4 V HN 1.461 nan 8.190 nan 0.000 0.428 5 A N 6.962 129.787 122.820 0.008 0.000 2.449 5 A HA 0.978 5.298 4.320 0.000 0.000 0.302 5 A C -1.000 176.604 177.584 0.034 0.000 1.048 5 A CA -0.702 51.347 52.037 0.020 0.000 0.708 5 A CB 2.009 21.022 19.000 0.020 0.000 1.274 5 A HN 0.934 nan 8.150 nan 0.000 0.410 6 M N 1.243 120.876 119.600 0.056 0.000 2.550 6 M HA 0.486 4.966 4.480 0.000 0.000 0.292 6 M C -0.251 176.122 176.300 0.120 0.000 1.221 6 M CA -0.545 54.820 55.300 0.108 0.000 0.873 6 M CB 2.870 35.596 32.600 0.210 0.000 1.727 6 M HN 0.851 nan 8.290 nan 0.000 0.459 7 T N -0.857 113.796 114.554 0.166 0.000 2.859 7 T HA 0.861 5.211 4.350 0.000 0.000 0.281 7 T C -0.077 174.755 174.700 0.220 0.000 1.005 7 T CA -0.591 61.597 62.100 0.147 0.000 1.025 7 T CB 1.789 70.712 68.868 0.091 0.000 0.977 7 T HN 0.818 nan 8.240 nan 0.000 0.458 8 G N 1.055 109.933 108.800 0.129 0.000 3.262 8 G HA2 0.565 4.525 3.960 0.000 0.000 0.229 8 G HA3 0.565 4.525 3.960 0.000 0.000 0.229 8 G C -1.066 173.871 174.900 0.061 0.000 1.280 8 G CA -1.060 44.093 45.100 0.088 0.000 0.951 8 G HN 0.756 nan 8.290 nan 0.000 0.589 9 K N 0.866 121.287 120.400 0.036 0.000 2.292 9 K HA 0.346 4.666 4.320 0.000 0.000 0.290 9 K C 1.468 178.086 176.600 0.031 0.000 1.083 9 K CA 0.854 57.158 56.287 0.029 0.000 0.918 9 K CB 0.231 32.740 32.500 0.015 0.000 1.089 9 K HN 0.771 nan 8.250 nan 0.000 0.473 10 S N 2.496 118.214 115.700 0.029 0.000 2.287 10 S HA -0.441 4.029 4.470 0.000 0.000 0.522 10 S C 1.745 176.367 174.600 0.036 0.000 0.946 10 S CA 2.154 60.374 58.200 0.033 0.000 3.250 10 S CB -2.072 61.153 63.200 0.041 0.000 2.279 10 S HN 1.044 nan 8.310 nan 0.000 0.548 11 C N 3.184 122.510 119.300 0.043 0.000 2.625 11 C HA 0.560 5.020 4.460 0.000 0.000 0.285 11 C C 1.015 176.035 174.990 0.050 0.000 1.279 11 C CA -0.512 58.530 59.018 0.039 0.000 1.698 11 C CB -1.944 25.813 27.740 0.029 0.000 1.821 11 C HN 0.792 nan 8.230 nan 0.000 0.600 12 K N 2.179 122.427 120.400 -0.254 0.000 2.253 12 K HA 0.442 4.762 4.320 0.000 0.000 0.273 12 K C 0.584 177.086 176.600 -0.164 0.000 1.118 12 K CA 0.757 56.940 56.287 -0.173 0.000 1.100 12 K CB -0.516 31.926 32.500 -0.098 0.000 0.932 12 K HN 0.932 nan 8.250 nan 0.000 0.433 13 A N 3.070 125.903 122.820 0.021 0.000 2.598 13 A HA -0.189 4.131 4.320 0.000 0.000 0.678 13 A C -0.357 177.233 177.584 0.011 0.000 1.018 13 A CA 0.483 52.530 52.037 0.016 0.000 1.181 13 A CB -0.718 18.318 19.000 0.061 0.000 3.481 13 A HN 0.980 nan 8.150 nan 0.000 0.561 14 I N 1.025 121.601 120.570 0.010 0.000 2.607 14 I HA 0.714 4.884 4.170 0.000 0.000 0.290 14 I C 0.041 176.211 176.117 0.088 0.000 1.129 14 I CA 0.198 61.512 61.300 0.025 0.000 1.042 14 I CB 1.718 39.708 38.000 -0.018 0.000 1.242 14 I HN 1.724 nan 8.210 nan 0.000 0.421 15 A N 5.935 128.790 122.820 0.057 0.000 2.469 15 A HA 0.932 5.252 4.320 0.000 0.000 0.299 15 A C -1.104 176.498 177.584 0.030 0.000 1.098 15 A CA -0.434 51.633 52.037 0.050 0.000 0.737 15 A CB 1.462 20.461 19.000 -0.003 0.000 1.312 15 A HN 1.058 nan 8.150 nan 0.000 0.414 16 C N 0.489 119.798 119.300 0.016 0.000 3.241 16 C HA 0.864 5.324 4.460 0.000 0.000 0.312 16 C C -0.850 174.150 174.990 0.016 0.000 1.350 16 C CA -0.506 58.522 59.018 0.016 0.000 1.415 16 C CB 1.312 29.057 27.740 0.009 0.000 1.770 16 C HN 1.035 nan 8.230 nan 0.000 0.466 17 D N 0.794 121.222 120.400 0.048 0.000 2.466 17 D HA 0.400 5.040 4.640 0.000 0.000 0.262 17 D C 0.327 176.697 176.300 0.117 0.000 1.177 17 D CA -0.823 53.224 54.000 0.079 0.000 1.035 17 D CB 0.813 41.668 40.800 0.091 0.000 1.105 17 D HN 0.699 nan 8.370 nan 0.000 0.551 18 L N -1.540 119.789 121.223 0.176 0.000 2.766 18 L HA 0.241 4.581 4.340 0.000 0.000 0.242 18 L C 1.308 178.379 176.870 0.334 0.000 1.136 18 L CA -0.518 54.461 54.840 0.230 0.000 0.933 18 L CB 0.004 42.194 42.059 0.217 0.000 1.241 18 L HN 0.224 nan 8.230 nan 0.000 0.522 19 R N 1.994 122.679 120.500 0.310 0.000 2.643 19 R HA 0.304 4.644 4.340 0.000 0.000 0.270 19 R C -0.911 175.509 176.300 0.199 0.000 1.061 19 R CA 0.058 56.325 56.100 0.279 0.000 1.107 19 R CB 0.703 31.044 30.300 0.067 0.000 0.999 19 R HN -0.038 nan 8.270 nan 0.000 0.460 20 L N 4.239 125.528 121.223 0.109 0.000 2.555 20 L HA 0.513 4.853 4.340 0.000 0.000 0.264 20 L C -1.136 175.673 176.870 -0.102 0.000 0.972 20 L CA -0.005 54.792 54.840 -0.072 0.000 0.876 20 L CB 1.117 43.043 42.059 -0.221 0.000 1.216 20 L HN 0.903 nan 8.230 nan 0.000 0.415 21 G N 1.838 110.547 108.800 -0.152 0.000 3.108 21 G HA2 0.553 4.513 3.960 0.000 0.000 0.268 21 G HA3 0.553 4.513 3.960 0.000 0.000 0.268 21 G C -1.249 173.577 174.900 -0.123 0.000 1.361 21 G CA -0.502 44.501 45.100 -0.161 0.000 1.047 21 G HN 0.457 nan 8.290 nan 0.000 0.540 22 S N -0.083 115.555 115.700 -0.104 0.000 2.389 22 S HA 0.432 4.902 4.470 0.000 0.000 0.201 22 S C 0.297 174.851 174.600 -0.076 0.000 1.422 22 S CA -0.266 57.887 58.200 -0.078 0.000 1.216 22 S CB -0.607 62.559 63.200 -0.057 0.000 1.130 22 S HN 0.717 nan 8.310 nan 0.000 0.465 23 Q N 1.053 120.806 119.800 -0.079 0.000 1.509 23 Q HA -0.235 4.105 4.340 0.000 0.000 0.310 23 Q C 1.435 177.382 176.000 -0.089 0.000 0.846 23 Q CA 1.879 57.639 55.803 -0.072 0.000 0.908 23 Q CB -2.379 26.326 28.738 -0.055 0.000 3.004 23 Q HN 0.905 nan 8.270 nan 0.000 0.574 24 S N 0.840 116.495 115.700 -0.076 0.000 2.414 24 S HA 0.068 4.538 4.470 0.000 0.000 0.227 24 S C 1.048 175.585 174.600 -0.106 0.000 1.022 24 S CA 0.803 58.953 58.200 -0.084 0.000 0.958 24 S CB -0.100 63.067 63.200 -0.055 0.000 0.797 24 S HN 0.349 nan 8.310 nan 0.000 0.493 25 L N 3.378 124.550 121.223 -0.085 0.000 2.418 25 L HA 0.549 4.889 4.340 0.000 0.000 0.274 25 L C 0.554 177.342 176.870 -0.137 0.000 1.135 25 L CA -0.047 54.748 54.840 -0.075 0.000 0.870 25 L CB -0.012 42.027 42.059 -0.034 0.000 1.154 25 L HN 0.245 nan 8.230 nan 0.000 0.462 26 G N 4.113 112.793 108.800 -0.199 0.000 2.403 26 G HA2 0.452 4.412 3.960 0.000 0.000 0.259 26 G HA3 0.452 4.412 3.960 0.000 0.000 0.259 26 G C 0.367 175.278 174.900 0.018 0.000 1.244 26 G CA -0.272 44.566 45.100 -0.436 0.000 0.849 26 G HN 0.625 nan 8.290 nan 0.000 0.532 27 V N 1.208 121.176 119.914 0.091 0.000 3.090 27 V HA 0.259 4.379 4.120 0.000 0.000 0.237 27 V C 1.120 177.385 176.094 0.285 0.000 1.209 27 V CA 1.144 63.548 62.300 0.172 0.000 1.209 27 V CB 0.696 32.550 31.823 0.052 0.000 0.971 27 V HN 0.693 nan 8.190 nan 0.000 0.477 28 S N 1.047 116.955 115.700 0.347 0.000 2.549 28 S HA 0.409 4.879 4.470 0.000 0.000 0.280 28 S C -0.374 174.525 174.600 0.498 0.000 1.109 28 S CA -0.468 57.933 58.200 0.334 0.000 0.905 28 S CB 1.434 64.771 63.200 0.230 0.000 1.081 28 S HN 0.622 nan 8.310 nan 0.000 0.477 29 N N 2.099 120.987 118.700 0.314 0.000 2.351 29 N HA 0.309 5.049 4.740 0.000 0.000 0.254 29 N C -0.223 175.407 175.510 0.201 0.000 1.241 29 N CA -0.586 52.641 53.050 0.294 0.000 0.883 29 N CB 0.364 38.751 38.487 -0.167 0.000 1.202 29 N HN 0.403 nan 8.380 nan 0.000 0.512 30 K N 0.394 120.936 120.400 0.238 0.000 2.564 30 K HA 0.109 4.429 4.320 0.000 0.000 0.201 30 K C -0.973 175.773 176.600 0.243 0.000 1.086 30 K CA -0.445 55.964 56.287 0.202 0.000 1.062 30 K CB 0.412 32.997 32.500 0.142 0.000 0.849 30 K HN 0.063 nan 8.250 nan 0.000 0.529 31 F N 3.824 123.859 119.950 0.142 0.000 2.566 31 F HA 0.117 4.644 4.527 0.000 0.000 0.349 31 F C 0.189 176.047 175.800 0.097 0.000 1.245 31 F CA -0.428 57.648 58.000 0.127 0.000 1.169 31 F CB -0.074 39.006 39.000 0.133 0.000 1.470 31 F HN -0.039 nan 8.300 nan 0.000 0.634 32 E N 4.592 124.640 120.200 -0.253 0.000 2.366 32 E HA 0.085 4.435 4.350 0.000 0.000 0.266 32 E C 0.282 176.547 176.600 -0.558 0.000 1.051 32 E CA -0.181 56.050 56.400 -0.281 0.000 0.884 32 E CB 0.923 30.507 29.700 -0.193 0.000 1.006 32 E HN 0.562 nan 8.360 nan 0.000 0.417 33 K N 1.540 121.703 120.400 -0.396 0.000 2.414 33 K HA 0.264 4.584 4.320 0.000 0.000 0.204 33 K C -0.288 176.000 176.600 -0.519 0.000 1.026 33 K CA -0.063 56.001 56.287 -0.372 0.000 1.108 33 K CB 0.668 33.139 32.500 -0.048 0.000 0.855 33 K HN 0.320 nan 8.250 nan 0.000 0.517 34 I N 1.483 121.636 120.570 -0.696 0.000 2.406 34 I HA 0.391 4.561 4.170 0.000 0.000 0.290 34 I C -0.538 175.067 176.117 -0.853 0.000 0.999 34 I CA -0.637 60.335 61.300 -0.546 0.000 1.124 34 I CB 0.919 38.797 38.000 -0.203 0.000 1.289 34 I HN -0.095 nan 8.210 nan 0.000 0.441 35 F N 4.189 124.049 119.950 -0.150 0.000 2.654 35 F HA 0.635 5.162 4.527 0.000 0.000 0.334 35 F C 0.246 175.680 175.800 -0.609 0.000 1.078 35 F CA -0.735 57.057 58.000 -0.347 0.000 0.986 35 F CB 1.350 40.157 39.000 -0.323 0.000 1.362 35 F HN 0.617 nan 8.300 nan 0.000 0.498 39 G N 2.141 110.932 108.800 -0.016 0.000 2.556 39 G HA2 -0.360 3.600 3.960 0.000 0.000 0.283 39 G HA3 -0.360 3.600 3.960 0.000 0.000 0.283 39 G C 0.610 175.498 174.900 -0.021 0.000 1.177 39 G CA 0.663 45.784 45.100 0.035 0.000 0.978 39 G HN 1.339 nan 8.290 nan 0.000 0.554 40 H N 0.185 119.204 119.070 -0.086 0.000 2.526 40 H HA 0.478 5.034 4.556 0.000 0.000 0.274 40 H C 0.610 175.923 175.328 -0.024 0.000 0.999 40 H CA 0.651 56.668 56.048 -0.051 0.000 1.157 40 H CB -0.496 29.281 29.762 0.025 0.000 1.407 40 H HN 0.434 nan 8.280 nan 0.000 0.568 41 V N 2.231 121.866 119.914 -0.465 0.000 2.407 41 V HA 0.200 4.320 4.120 0.000 0.000 0.278 41 V C -0.481 175.386 176.094 -0.378 0.000 1.037 41 V CA -0.480 61.604 62.300 -0.360 0.000 0.900 41 V CB 0.631 32.124 31.823 -0.551 0.000 0.983 41 V HN 0.047 nan 8.190 nan 0.000 0.459 42 F N 5.173 125.020 119.950 -0.172 0.000 2.422 42 F HA 0.729 5.256 4.527 0.000 0.000 0.333 42 F C -0.149 175.630 175.800 -0.036 0.000 1.095 42 F CA -0.809 57.095 58.000 -0.161 0.000 1.038 42 F CB 1.759 40.634 39.000 -0.209 0.000 1.156 42 F HN 0.320 nan 8.300 nan 0.000 0.483 43 L N 2.485 123.788 121.223 0.134 0.000 2.439 43 L HA 0.821 5.161 4.340 0.000 0.000 0.270 43 L C -0.602 176.429 176.870 0.268 0.000 0.972 43 L CA -0.131 54.872 54.840 0.272 0.000 0.836 43 L CB 1.671 43.991 42.059 0.435 0.000 1.255 43 L HN 0.595 nan 8.230 nan 0.000 0.404 44 G N 5.444 114.373 108.800 0.216 0.000 2.371 44 G HA2 0.686 4.647 3.960 0.000 0.000 0.326 44 G HA3 0.686 4.647 3.960 0.000 0.000 0.326 44 G C -1.039 174.001 174.900 0.233 0.000 1.127 44 G CA -0.509 44.688 45.100 0.161 0.000 0.885 44 G HN 0.612 nan 8.290 nan 0.000 0.477 45 I N 1.662 122.394 120.570 0.270 0.000 2.468 45 I HA 0.342 4.512 4.170 0.000 0.000 0.285 45 I C 0.306 176.562 176.117 0.233 0.000 1.039 45 I CA -0.764 60.695 61.300 0.265 0.000 1.074 45 I CB 2.320 40.510 38.000 0.315 0.000 1.228 45 I HN 0.573 nan 8.210 nan 0.000 0.436 46 T N 1.794 116.464 114.554 0.193 0.000 2.952 46 T HA 0.961 5.311 4.350 0.000 0.000 0.286 46 T C 0.259 175.071 174.700 0.187 0.000 1.024 46 T CA -0.074 62.137 62.100 0.184 0.000 1.029 46 T CB 2.128 71.080 68.868 0.139 0.000 1.094 46 T HN 1.176 nan 8.240 nan 0.000 0.515 47 G N 0.463 109.370 108.800 0.178 0.000 2.297 47 G HA2 0.200 4.160 3.960 0.000 0.000 0.209 47 G HA3 0.200 4.160 3.960 0.000 0.000 0.209 47 G C -1.118 173.881 174.900 0.165 0.000 1.267 47 G CA -0.560 44.644 45.100 0.174 0.000 1.127 47 G HN 1.135 nan 8.290 nan 0.000 0.498 48 L N 1.870 123.202 121.223 0.182 0.000 2.534 48 L HA 0.584 4.924 4.340 0.000 0.000 0.271 48 L C 2.077 179.035 176.870 0.147 0.000 1.178 48 L CA 1.509 56.434 54.840 0.142 0.000 0.907 48 L CB 0.574 42.752 42.059 0.199 0.000 1.164 48 L HN 1.698 nan 8.230 nan 0.000 0.482 49 A N 3.552 126.417 122.820 0.075 0.000 1.917 49 A HA -0.238 4.082 4.320 0.000 0.000 0.219 49 A C 2.123 179.803 177.584 0.159 0.000 1.182 49 A CA 2.281 54.368 52.037 0.083 0.000 0.633 49 A CB -0.992 17.829 19.000 -0.299 0.000 0.819 49 A HN 0.887 nan 8.150 nan 0.000 0.448 50 T N -1.108 113.502 114.554 0.093 0.000 2.833 50 T HA -0.151 4.199 4.350 0.000 0.000 0.269 50 T C 1.430 176.187 174.700 0.094 0.000 1.054 50 T CA 1.979 64.137 62.100 0.095 0.000 1.135 50 T CB -0.515 68.400 68.868 0.077 0.000 0.869 50 T HN 0.470 nan 8.240 nan 0.000 0.466 51 D N 0.145 120.616 120.400 0.117 0.000 2.183 51 D HA 0.052 4.692 4.640 0.000 0.000 0.205 51 D C 2.268 178.558 176.300 -0.016 0.000 0.962 51 D CA 0.533 54.565 54.000 0.053 0.000 0.849 51 D CB -0.395 40.502 40.800 0.163 0.000 0.978 51 D HN 0.288 nan 8.370 nan 0.000 0.488 52 V N 0.960 120.944 119.914 0.117 0.000 2.332 52 V HA -0.261 3.859 4.120 0.000 0.000 0.248 52 V C 2.405 178.527 176.094 0.046 0.000 1.055 52 V CA 1.991 64.387 62.300 0.161 0.000 1.038 52 V CB -0.780 31.267 31.823 0.375 0.000 0.651 52 V HN 0.241 nan 8.190 nan 0.000 0.450 53 T N -0.827 113.788 114.554 0.101 0.000 2.737 53 T HA -0.181 4.169 4.350 0.000 0.000 0.265 53 T C 1.985 176.609 174.700 -0.127 0.000 1.038 53 T CA 2.030 64.138 62.100 0.012 0.000 1.144 53 T CB -0.408 68.532 68.868 0.119 0.000 0.866 53 T HN 0.521 nan 8.240 nan 0.000 0.434 54 T N 2.539 117.016 114.554 -0.129 0.000 2.684 54 T HA 0.005 4.355 4.350 0.000 0.000 0.267 54 T C 1.968 176.432 174.700 -0.394 0.000 1.036 54 T CA 0.917 62.884 62.100 -0.222 0.000 1.148 54 T CB -0.478 68.267 68.868 -0.204 0.000 0.863 54 T HN 0.223 nan 8.240 nan 0.000 0.436 55 L N 1.162 122.099 121.223 -0.477 0.000 2.083 55 L HA -0.130 4.210 4.340 0.000 0.000 0.209 55 L C 2.646 179.232 176.870 -0.474 0.000 1.083 55 L CA 1.338 55.810 54.840 -0.614 0.000 0.752 55 L CB -0.616 41.187 42.059 -0.426 0.000 0.899 55 L HN 0.312 nan 8.230 nan 0.000 0.433 56 N N 0.525 119.008 118.700 -0.361 0.000 2.084 56 N HA -0.229 4.511 4.740 0.000 0.000 0.190 56 N C 1.696 177.080 175.510 -0.210 0.000 1.030 56 N CA 1.659 54.492 53.050 -0.362 0.000 0.849 56 N CB -0.002 37.861 38.487 -1.040 0.000 1.012 56 N HN 0.288 nan 8.380 nan 0.000 0.423 57 E N -0.282 119.780 120.200 -0.230 0.000 2.110 57 E HA -0.219 4.131 4.350 0.000 0.000 0.193 57 E C 1.972 178.482 176.600 -0.150 0.000 0.988 57 E CA 1.123 57.445 56.400 -0.130 0.000 0.804 57 E CB -0.197 29.440 29.700 -0.105 0.000 0.745 57 E HN 0.509 nan 8.360 nan 0.000 0.458 58 M N 0.053 119.451 119.600 -0.337 0.000 2.099 58 M HA -0.156 4.324 4.480 0.000 0.000 0.262 58 M C 1.640 177.699 176.300 -0.401 0.000 1.067 58 M CA 1.678 56.701 55.300 -0.462 0.000 1.124 58 M CB -0.063 32.093 32.600 -0.740 0.000 1.353 58 M HN 0.077 nan 8.290 nan 0.000 0.410 59 F N -0.387 119.415 119.950 -0.247 0.000 2.365 59 F HA -0.098 4.429 4.527 0.000 0.000 0.300 59 F C 2.644 178.102 175.800 -0.569 0.000 1.090 59 F CA 0.723 58.486 58.000 -0.394 0.000 1.408 59 F CB -0.375 38.346 39.000 -0.465 0.000 1.060 59 F HN 0.205 nan 8.300 nan 0.000 0.534 60 R N -0.361 120.035 120.500 -0.174 0.000 2.062 60 R HA -0.217 4.123 4.340 0.000 0.000 0.231 60 R C 2.299 178.624 176.300 0.041 0.000 1.136 60 R CA 1.535 57.630 56.100 -0.008 0.000 0.948 60 R CB -0.731 29.645 30.300 0.128 0.000 0.845 60 R HN 0.265 nan 8.270 nan 0.000 0.430 61 Y N 1.745 121.994 120.300 -0.084 0.000 2.081 61 Y HA -0.276 4.274 4.550 0.000 0.000 0.280 61 Y C 1.829 177.708 175.900 -0.035 0.000 1.163 61 Y CA 2.011 60.076 58.100 -0.058 0.000 1.135 61 Y CB -0.110 38.300 38.460 -0.084 0.000 0.970 61 Y HN 0.001 nan 8.280 nan 0.000 0.498 62 K N -0.956 119.627 120.400 0.305 0.000 2.057 62 K HA -0.123 4.197 4.320 0.000 0.000 0.206 62 K C 2.051 178.752 176.600 0.170 0.000 1.050 62 K CA 1.964 58.395 56.287 0.240 0.000 0.935 62 K CB -0.511 32.086 32.500 0.163 0.000 0.715 62 K HN 0.522 nan 8.250 nan 0.000 0.439 63 T N -0.174 114.421 114.554 0.068 0.000 2.915 63 T HA -0.080 4.270 4.350 0.000 0.000 0.269 63 T C 1.645 176.410 174.700 0.109 0.000 1.071 63 T CA 1.078 63.199 62.100 0.035 0.000 1.132 63 T CB -0.189 68.604 68.868 -0.125 0.000 0.878 63 T HN 0.032 nan 8.240 nan 0.000 0.479 64 N N 1.758 120.500 118.700 0.071 0.000 2.080 64 N HA 0.095 4.835 4.740 0.000 0.000 0.189 64 N C 1.895 177.438 175.510 0.055 0.000 1.036 64 N CA 1.079 54.156 53.050 0.045 0.000 0.846 64 N CB -0.626 37.847 38.487 -0.024 0.000 1.015 64 N HN 0.377 nan 8.380 nan 0.000 0.423 65 L N -0.321 120.932 121.223 0.049 0.000 2.131 65 L HA -0.190 4.150 4.340 0.000 0.000 0.210 65 L C 2.256 179.185 176.870 0.097 0.000 1.092 65 L CA 1.007 55.875 54.840 0.047 0.000 0.759 65 L CB -0.500 41.596 42.059 0.062 0.000 0.903 65 L HN 0.195 nan 8.230 nan 0.000 0.435 66 Y N 1.072 121.388 120.300 0.028 0.000 2.145 66 Y HA -0.304 4.246 4.550 0.000 0.000 0.286 66 Y C 2.733 178.647 175.900 0.022 0.000 1.145 66 Y CA 1.827 59.947 58.100 0.032 0.000 1.148 66 Y CB -0.093 38.395 38.460 0.046 0.000 0.981 66 Y HN -0.021 nan 8.280 nan 0.000 0.507 67 K N 0.033 120.584 120.400 0.252 0.000 2.097 67 K HA -0.165 4.155 4.320 0.000 0.000 0.206 67 K C 2.021 178.636 176.600 0.025 0.000 1.049 67 K CA 1.578 57.954 56.287 0.149 0.000 0.933 67 K CB -0.312 32.274 32.500 0.144 0.000 0.717 67 K HN 0.415 nan 8.250 nan 0.000 0.442 68 L N 0.506 121.736 121.223 0.012 0.000 2.141 68 L HA -0.188 4.152 4.340 0.000 0.000 0.209 68 L C 2.179 179.022 176.870 -0.046 0.000 1.094 68 L CA 1.388 56.218 54.840 -0.016 0.000 0.763 68 L CB -0.122 41.928 42.059 -0.016 0.000 0.908 68 L HN 0.132 nan 8.230 nan 0.000 0.437 69 K N -0.826 119.525 120.400 -0.082 0.000 2.099 69 K HA -0.019 4.301 4.320 0.000 0.000 0.203 69 K C 1.905 178.411 176.600 -0.157 0.000 1.047 69 K CA 0.522 56.743 56.287 -0.110 0.000 0.963 69 K CB 0.071 32.500 32.500 -0.119 0.000 0.759 69 K HN 0.113 nan 8.250 nan 0.000 0.451 70 E N 1.221 121.257 120.200 -0.273 0.000 2.285 70 E HA -0.102 4.248 4.350 0.000 0.000 0.194 70 E C -0.297 176.222 176.600 -0.135 0.000 0.997 70 E CA 0.443 56.666 56.400 -0.295 0.000 0.845 70 E CB 0.095 29.415 29.700 -0.633 0.000 0.782 70 E HN 0.261 nan 8.360 nan 0.000 0.491 71 E N 0.400 120.549 120.200 -0.085 0.000 2.389 71 E HA -0.246 4.104 4.350 0.000 0.000 0.243 71 E C -0.031 176.572 176.600 0.006 0.000 1.154 71 E CA 0.677 57.061 56.400 -0.027 0.000 0.723 71 E CB -1.297 28.387 29.700 -0.026 0.000 1.261 71 E HN 0.354 nan 8.360 nan 0.000 0.390 72 R N -2.274 118.250 120.500 0.040 0.000 2.728 72 R HA 0.714 5.054 4.340 0.000 0.000 0.274 72 R C -1.424 174.995 176.300 0.198 0.000 1.032 72 R CA -0.453 55.706 56.100 0.098 0.000 0.866 72 R CB 0.828 31.182 30.300 0.089 0.000 1.263 72 R HN 0.061 nan 8.270 nan 0.000 0.475 73 A N 2.164 125.106 122.820 0.203 0.000 2.363 73 A HA 0.417 4.737 4.320 0.000 0.000 0.270 73 A C 0.174 177.900 177.584 0.237 0.000 1.121 73 A CA -0.762 51.411 52.037 0.227 0.000 0.800 73 A CB 0.316 19.459 19.000 0.240 0.000 1.052 73 A HN 0.697 nan 8.150 nan 0.000 0.493 74 I N 1.408 122.011 120.570 0.057 0.000 2.813 74 I HA 0.080 4.250 4.170 0.000 0.000 0.287 74 I C 0.144 176.166 176.117 -0.157 0.000 1.196 74 I CA 0.142 61.304 61.300 -0.229 0.000 1.421 74 I CB 0.498 38.072 38.000 -0.710 0.000 1.365 74 I HN 0.619 nan 8.210 nan 0.000 0.591 75 E N 7.480 127.621 120.200 -0.099 0.000 2.250 75 E HA 0.271 4.621 4.350 0.000 0.000 0.269 75 E C -1.907 174.593 176.600 -0.167 0.000 1.018 75 E CA -1.876 54.475 56.400 -0.082 0.000 0.873 75 E CB 0.820 30.525 29.700 0.008 0.000 1.134 75 E HN 0.395 nan 8.360 nan 0.000 0.403 76 P HA -0.218 nan 4.420 nan 0.000 0.215 76 P C 0.729 177.737 177.300 -0.487 0.000 1.163 76 P CA 1.661 64.600 63.100 -0.268 0.000 0.894 76 P CB 0.355 31.885 31.700 -0.283 0.000 0.791 77 E N -1.124 118.651 120.200 -0.707 0.000 2.058 77 E HA -0.155 4.195 4.350 0.000 0.000 0.194 77 E C 2.051 178.517 176.600 -0.223 0.000 0.997 77 E CA 1.937 57.979 56.400 -0.597 0.000 0.801 77 E CB -1.445 28.021 29.700 -0.390 0.000 0.746 77 E HN 0.248 nan 8.360 nan 0.000 0.450 78 T N 0.594 115.064 114.554 -0.139 0.000 2.708 78 T HA -0.153 4.197 4.350 0.000 0.000 0.266 78 T C 1.531 176.195 174.700 -0.060 0.000 1.037 78 T CA 1.176 63.235 62.100 -0.067 0.000 1.146 78 T CB -0.465 68.372 68.868 -0.052 0.000 0.865 78 T HN 0.127 nan 8.240 nan 0.000 0.435 79 F N 2.209 122.019 119.950 -0.233 0.000 2.126 79 F HA -0.160 4.368 4.527 0.000 0.000 0.299 79 F C 2.458 178.172 175.800 -0.142 0.000 1.096 79 F CA 1.324 59.178 58.000 -0.243 0.000 1.255 79 F CB -1.063 37.787 39.000 -0.251 0.000 0.997 79 F HN 0.070 nan 8.300 nan 0.000 0.479 80 T N 0.653 115.189 114.554 -0.029 0.000 2.665 80 T HA -0.261 4.089 4.350 0.000 0.000 0.268 80 T C 1.900 176.643 174.700 0.072 0.000 1.035 80 T CA 1.787 63.981 62.100 0.156 0.000 1.151 80 T CB -0.317 68.710 68.868 0.265 0.000 0.862 80 T HN 0.300 nan 8.240 nan 0.000 0.438 81 Q N 0.362 120.160 119.800 -0.004 0.000 2.084 81 Q HA -0.038 4.302 4.340 0.000 0.000 0.202 81 Q C 2.460 178.417 176.000 -0.072 0.000 0.978 81 Q CA 1.016 56.815 55.803 -0.007 0.000 0.844 81 Q CB -0.813 27.920 28.738 -0.009 0.000 0.898 81 Q HN 0.415 nan 8.270 nan 0.000 0.426 82 L N 0.329 121.449 121.223 -0.171 0.000 2.083 82 L HA -0.122 4.218 4.340 0.000 0.000 0.209 82 L C 2.153 178.875 176.870 -0.247 0.000 1.083 82 L CA 1.266 55.996 54.840 -0.183 0.000 0.752 82 L CB -0.478 41.459 42.059 -0.204 0.000 0.899 82 L HN -0.064 nan 8.230 nan 0.000 0.433 83 V N -1.253 118.324 119.914 -0.562 0.000 2.307 83 V HA -0.245 3.875 4.120 0.000 0.000 0.245 83 V C 2.711 178.650 176.094 -0.259 0.000 1.045 83 V CA 1.770 63.685 62.300 -0.642 0.000 1.024 83 V CB -0.653 30.388 31.823 -1.303 0.000 0.651 83 V HN 0.620 nan 8.190 nan 0.000 0.449 84 S N 0.635 116.285 115.700 -0.084 0.000 2.356 84 S HA -0.210 4.260 4.470 0.000 0.000 0.223 84 S C 2.324 176.968 174.600 0.072 0.000 1.032 84 S CA 2.243 60.504 58.200 0.102 0.000 1.005 84 S CB -0.406 62.910 63.200 0.193 0.000 0.867 84 S HN 0.813 nan 8.310 nan 0.000 0.449 85 S N 0.512 116.234 115.700 0.036 0.000 2.383 85 S HA -0.018 4.452 4.470 0.000 0.000 0.227 85 S C 2.043 176.683 174.600 0.067 0.000 1.026 85 S CA 1.408 59.638 58.200 0.050 0.000 0.981 85 S CB -0.792 62.422 63.200 0.023 0.000 0.818 85 S HN 0.465 nan 8.310 nan 0.000 0.472 86 S N 2.098 117.827 115.700 0.049 0.000 2.383 86 S HA 0.137 4.607 4.470 0.000 0.000 0.227 86 S C 1.801 176.437 174.600 0.060 0.000 1.026 86 S CA 1.234 59.463 58.200 0.049 0.000 0.981 86 S CB -0.539 62.711 63.200 0.083 0.000 0.818 86 S HN 0.445 nan 8.310 nan 0.000 0.472 87 L N -0.586 120.681 121.223 0.072 0.000 2.027 87 L HA -0.080 4.260 4.340 0.000 0.000 0.206 87 L C 2.266 179.145 176.870 0.014 0.000 1.074 87 L CA 1.376 56.256 54.840 0.067 0.000 0.745 87 L CB -0.508 41.587 42.059 0.061 0.000 0.898 87 L HN 0.306 nan 8.230 nan 0.000 0.433 88 Y N 0.895 121.160 120.300 -0.059 0.000 2.403 88 Y HA -0.268 4.282 4.550 0.000 0.000 0.291 88 Y C 2.520 178.344 175.900 -0.127 0.000 1.143 88 Y CA 1.500 59.538 58.100 -0.103 0.000 1.257 88 Y CB -0.063 38.353 38.460 -0.074 0.000 0.984 88 Y HN 0.242 nan 8.280 nan 0.000 0.550 89 E N -0.134 120.062 120.200 -0.007 0.000 2.265 89 E HA -0.172 4.178 4.350 0.000 0.000 0.196 89 E C 1.016 177.509 176.600 -0.178 0.000 0.996 89 E CA 0.705 57.070 56.400 -0.057 0.000 0.832 89 E CB 0.113 29.799 29.700 -0.023 0.000 0.756 89 E HN 0.158 nan 8.360 nan 0.000 0.491 90 R N 0.249 120.593 120.500 -0.259 0.000 2.696 90 R HA 0.118 4.458 4.340 0.000 0.000 0.355 90 R C 1.140 177.174 176.300 -0.443 0.000 1.138 90 R CA -0.135 55.757 56.100 -0.347 0.000 1.059 90 R CB 0.301 30.315 30.300 -0.476 0.000 1.380 90 R HN 0.031 nan 8.270 nan 0.000 0.578 91 R N 0.454 120.577 120.500 -0.628 0.000 2.140 91 R HA -0.135 4.205 4.340 0.000 0.000 0.250 91 R C 0.560 176.338 176.300 -0.869 0.000 1.150 91 R CA 1.908 57.431 56.100 -0.962 0.000 0.966 91 R CB -0.322 29.036 30.300 -1.570 0.000 0.869 91 R HN 0.179 nan 8.270 nan 0.000 0.445 92 F N -1.562 118.238 119.950 -0.251 0.000 2.750 92 F HA 0.414 4.941 4.527 0.000 0.000 0.297 92 F C 0.701 176.403 175.800 -0.163 0.000 1.138 92 F CA 0.089 57.986 58.000 -0.173 0.000 1.346 92 F CB 1.406 40.328 39.000 -0.129 0.000 0.965 92 F HN 0.193 nan 8.300 nan 0.000 0.514 93 G N 1.580 110.294 108.800 -0.144 0.000 5.061 93 G HA2 0.119 4.079 3.960 0.000 0.000 0.213 93 G HA3 0.119 4.079 3.960 0.000 0.000 0.213 93 G C -2.821 171.841 174.900 -0.397 0.000 1.463 93 G CA -0.595 44.394 45.100 -0.185 0.000 0.617 93 G HN -0.123 nan 8.290 nan 0.000 0.289 94 P HA 0.109 nan 4.420 nan 0.000 0.271 94 P C -0.813 175.991 177.300 -0.827 0.000 1.233 94 P CA 0.013 62.753 63.100 -0.599 0.000 0.789 94 P CB 1.138 32.560 31.700 -0.464 0.000 0.951 95 Y N -0.253 119.761 120.300 -0.477 0.000 2.316 95 Y HA 0.234 4.784 4.550 0.000 0.000 0.331 95 Y C 0.747 176.393 175.900 -0.425 0.000 1.083 95 Y CA -0.600 57.272 58.100 -0.379 0.000 1.206 95 Y CB 0.323 38.672 38.460 -0.185 0.000 1.195 95 Y HN 0.151 nan 8.280 nan 0.000 0.497 96 F N 4.145 124.192 119.950 0.161 0.000 2.652 96 F HA 0.311 4.838 4.527 0.000 0.000 0.352 96 F C 0.239 176.109 175.800 0.117 0.000 1.259 96 F CA -0.607 57.458 58.000 0.108 0.000 1.249 96 F CB -0.474 38.572 39.000 0.077 0.000 1.628 96 F HN 0.165 nan 8.300 nan 0.000 0.654 97 V N -1.165 118.868 119.914 0.199 0.000 3.102 97 V HA 1.028 5.148 4.120 0.000 0.000 0.312 97 V C -0.115 176.074 176.094 0.158 0.000 1.135 97 V CA -1.044 61.360 62.300 0.174 0.000 1.022 97 V CB 1.866 33.767 31.823 0.131 0.000 1.056 97 V HN 0.369 nan 8.190 nan 0.000 0.436 98 G N 1.538 110.434 108.800 0.161 0.000 3.764 98 G HA2 0.660 4.620 3.960 0.000 0.000 0.333 98 G HA3 0.660 4.620 3.960 0.000 0.000 0.333 98 G C -3.024 171.983 174.900 0.180 0.000 1.551 98 G CA -1.425 43.774 45.100 0.165 0.000 0.995 98 G HN 0.625 nan 8.290 nan 0.000 0.485 99 P HA 0.367 nan 4.420 nan 0.000 0.272 99 P C -0.357 177.161 177.300 0.364 0.000 1.223 99 P CA -0.258 62.953 63.100 0.185 0.000 0.784 99 P CB 1.818 33.449 31.700 -0.114 0.000 0.923 100 V N 3.170 123.272 119.914 0.314 0.000 2.612 100 V HA 0.241 4.361 4.120 0.000 0.000 0.301 100 V C -0.293 175.999 176.094 0.330 0.000 1.059 100 V CA -0.583 61.903 62.300 0.309 0.000 0.886 100 V CB 2.286 34.212 31.823 0.172 0.000 1.007 100 V HN 0.183 nan 8.190 nan 0.000 0.426 101 V N 3.747 123.901 119.914 0.399 0.000 2.483 101 V HA 0.943 5.063 4.120 0.000 0.000 0.295 101 V C 0.260 176.538 176.094 0.307 0.000 1.035 101 V CA -0.166 62.380 62.300 0.410 0.000 0.896 101 V CB 1.783 33.958 31.823 0.586 0.000 0.986 101 V HN 1.065 nan 8.190 nan 0.000 0.447 102 A N 3.155 126.147 122.820 0.287 0.000 2.515 102 A HA 1.037 5.357 4.320 0.000 0.000 0.298 102 A C -0.204 177.532 177.584 0.253 0.000 1.059 102 A CA 0.025 52.197 52.037 0.225 0.000 0.698 102 A CB 2.130 21.193 19.000 0.105 0.000 1.289 102 A HN 1.606 nan 8.150 nan 0.000 0.404 103 G N -0.207 108.739 108.800 0.244 0.000 2.316 103 G HA2 0.546 4.506 3.960 0.000 0.000 0.296 103 G HA3 0.546 4.506 3.960 0.000 0.000 0.296 103 G C -2.163 172.872 174.900 0.226 0.000 1.399 103 G CA -0.617 44.620 45.100 0.228 0.000 0.833 103 G HN 0.775 nan 8.290 nan 0.000 0.565 104 I N 1.840 122.546 120.570 0.226 0.000 2.378 104 I HA 0.401 4.571 4.170 0.000 0.000 0.291 104 I C 1.201 177.441 176.117 0.205 0.000 0.992 104 I CA -1.513 59.899 61.300 0.187 0.000 1.154 104 I CB 1.111 39.189 38.000 0.130 0.000 1.315 104 I HN 0.650 nan 8.210 nan 0.000 0.448 105 N N 4.916 123.706 118.700 0.150 0.000 2.025 105 N HA -0.101 4.639 4.740 0.000 0.000 0.194 105 N C 1.470 177.029 175.510 0.081 0.000 1.069 105 N CA 1.937 55.060 53.050 0.122 0.000 0.855 105 N CB 0.067 38.597 38.487 0.072 0.000 1.054 105 N HN 0.787 nan 8.380 nan 0.000 0.427 106 G N 0.530 109.353 108.800 0.039 0.000 3.141 106 G HA2 0.005 3.965 3.960 0.000 0.000 0.218 106 G HA3 0.005 3.965 3.960 0.000 0.000 0.218 106 G C 0.456 175.392 174.900 0.060 0.000 1.170 106 G CA -0.322 44.802 45.100 0.041 0.000 0.769 106 G HN 0.361 nan 8.290 nan 0.000 0.546 107 K N 1.347 121.791 120.400 0.074 0.000 2.322 107 K HA 0.313 4.633 4.320 0.000 0.000 0.283 107 K C -2.637 174.042 176.600 0.131 0.000 1.042 107 K CA -1.602 54.741 56.287 0.093 0.000 0.958 107 K CB 1.024 33.583 32.500 0.098 0.000 0.984 107 K HN -0.104 nan 8.250 nan 0.000 0.473 108 P HA 0.105 nan 4.420 nan 0.000 0.271 108 P C -1.409 176.013 177.300 0.203 0.000 1.216 108 P CA -0.035 63.149 63.100 0.140 0.000 0.776 108 P CB 0.305 32.060 31.700 0.093 0.000 0.881 109 F N 4.346 124.323 119.950 0.045 0.000 2.588 109 F HA 0.627 5.154 4.527 0.000 0.000 0.314 109 F C -1.286 174.535 175.800 0.035 0.000 1.134 109 F CA -0.831 57.191 58.000 0.035 0.000 0.961 109 F CB 1.130 40.157 39.000 0.046 0.000 1.239 109 F HN 0.205 nan 8.300 nan 0.000 0.448 110 I N 2.762 122.935 120.570 -0.661 0.000 2.894 110 I HA 1.024 5.194 4.170 0.000 0.000 0.302 110 I C -1.537 174.178 176.117 -0.670 0.000 1.188 110 I CA -0.974 60.091 61.300 -0.392 0.000 1.014 110 I CB 2.053 39.930 38.000 -0.205 0.000 1.242 110 I HN 0.803 nan 8.210 nan 0.000 0.430 111 A N 2.602 125.250 122.820 -0.286 0.000 2.604 111 A HA 0.912 5.232 4.320 0.000 0.000 0.295 111 A C -0.760 176.671 177.584 -0.255 0.000 1.067 111 A CA -0.222 51.611 52.037 -0.342 0.000 0.683 111 A CB 1.471 20.289 19.000 -0.303 0.000 1.281 111 A HN 1.261 nan 8.150 nan 0.000 0.407 112 G N -0.406 108.156 108.800 -0.395 0.000 2.498 112 G HA2 0.789 4.749 3.960 0.000 0.000 0.312 112 G HA3 0.789 4.749 3.960 0.000 0.000 0.312 112 G C -1.170 173.490 174.900 -0.401 0.000 1.230 112 G CA -0.651 44.336 45.100 -0.188 0.000 0.968 112 G HN 0.628 nan 8.290 nan 0.000 0.481 113 F N -0.031 119.938 119.950 0.031 0.000 2.613 113 F HA 0.396 4.923 4.527 0.000 0.000 0.310 113 F C -0.190 175.642 175.800 0.052 0.000 1.085 113 F CA -1.186 56.836 58.000 0.036 0.000 0.945 113 F CB 2.400 41.418 39.000 0.030 0.000 1.298 113 F HN 0.564 nan 8.300 nan 0.000 0.455 114 D N 1.038 121.586 120.400 0.247 0.000 2.506 114 D HA 0.172 4.812 4.640 0.000 0.000 0.272 114 D C 1.146 177.540 176.300 0.156 0.000 1.214 114 D CA -0.701 53.401 54.000 0.171 0.000 1.067 114 D CB 0.437 41.311 40.800 0.124 0.000 1.117 114 D HN 0.683 nan 8.370 nan 0.000 0.578 115 L N -1.727 119.562 121.223 0.110 0.000 2.353 115 L HA 0.041 4.381 4.340 0.000 0.000 0.220 115 L C 1.442 178.320 176.870 0.013 0.000 1.133 115 L CA 1.132 56.008 54.840 0.060 0.000 0.798 115 L CB -0.798 41.278 42.059 0.029 0.000 0.922 115 L HN 0.515 nan 8.230 nan 0.000 0.445 116 I N -3.635 116.957 120.570 0.036 0.000 3.941 116 I HA 0.603 4.773 4.170 0.000 0.000 0.335 116 I C 1.152 177.355 176.117 0.143 0.000 1.402 116 I CA 0.191 61.498 61.300 0.011 0.000 1.112 116 I CB 0.378 38.338 38.000 -0.067 0.000 1.043 116 I HN 0.221 nan 8.210 nan 0.000 0.395 117 G N 1.003 109.905 108.800 0.170 0.000 2.195 117 G HA2 -0.287 3.673 3.960 0.000 0.000 0.224 117 G HA3 -0.287 3.673 3.960 0.000 0.000 0.224 117 G C 0.421 175.471 174.900 0.251 0.000 0.990 117 G CA -0.093 45.146 45.100 0.232 0.000 0.639 117 G HN 0.535 nan 8.290 nan 0.000 0.514 118 C N 2.051 121.459 119.300 0.179 0.000 2.592 118 C HA 0.490 4.950 4.460 0.000 0.000 0.408 118 C C 1.112 176.133 174.990 0.052 0.000 1.436 118 C CA -0.449 58.628 59.018 0.098 0.000 1.595 118 C CB -1.542 26.239 27.740 0.069 0.000 2.487 118 C HN 0.346 nan 8.230 nan 0.000 0.610 119 I N 6.098 126.644 120.570 -0.041 0.000 2.395 119 I HA 0.286 4.456 4.170 0.000 0.000 0.289 119 I C 0.198 176.174 176.117 -0.234 0.000 1.023 119 I CA 0.672 61.820 61.300 -0.253 0.000 1.350 119 I CB 0.856 38.737 38.000 -0.198 0.000 1.409 119 I HN 0.594 nan 8.210 nan 0.000 0.507 120 D N 6.285 126.484 120.400 -0.334 0.000 2.461 120 D HA 0.135 4.775 4.640 0.000 0.000 0.240 120 D C -0.610 175.514 176.300 -0.293 0.000 1.094 120 D CA -0.443 53.418 54.000 -0.233 0.000 0.868 120 D CB 0.809 41.511 40.800 -0.162 0.000 1.062 120 D HN 0.536 nan 8.370 nan 0.000 0.530 121 E N 3.060 123.109 120.200 -0.252 0.000 2.028 121 E HA 0.542 4.892 4.350 0.000 0.000 0.266 121 E C -0.635 175.794 176.600 -0.286 0.000 0.962 121 E CA -0.595 55.619 56.400 -0.310 0.000 0.784 121 E CB 0.695 30.265 29.700 -0.216 0.000 1.114 121 E HN 0.509 nan 8.360 nan 0.000 0.414 122 A N 3.707 126.330 122.820 -0.328 0.000 3.179 122 A HA 0.233 4.553 4.320 0.000 0.000 0.213 122 A C 0.902 178.302 177.584 -0.307 0.000 1.752 122 A CA 0.452 52.300 52.037 -0.314 0.000 0.857 122 A CB -0.087 18.684 19.000 -0.381 0.000 1.798 122 A HN 0.817 nan 8.150 nan 0.000 0.606 123 D N -0.727 119.483 120.400 -0.316 0.000 4.769 123 D HA -0.299 4.341 4.640 0.000 0.000 0.434 123 D C 0.360 176.359 176.300 -0.502 0.000 1.471 123 D CA 2.857 56.573 54.000 -0.473 0.000 1.222 123 D CB -1.151 39.259 40.800 -0.650 0.000 0.703 123 D HN 0.943 nan 8.370 nan 0.000 0.751 124 F N -2.802 116.875 119.950 -0.455 0.000 2.686 124 F HA 0.723 5.250 4.527 0.000 0.000 0.311 124 F C -1.252 174.407 175.800 -0.235 0.000 1.128 124 F CA -1.685 56.109 58.000 -0.343 0.000 0.946 124 F CB 1.320 40.082 39.000 -0.397 0.000 1.336 124 F HN -0.076 nan 8.300 nan 0.000 0.457 125 I N 2.839 123.420 120.570 0.018 0.000 2.619 125 I HA 0.644 4.814 4.170 0.000 0.000 0.292 125 I C -0.825 175.253 176.117 -0.065 0.000 1.100 125 I CA -0.879 60.383 61.300 -0.063 0.000 1.043 125 I CB 1.982 39.931 38.000 -0.086 0.000 1.239 125 I HN 0.806 nan 8.210 nan 0.000 0.420 126 V N 2.128 121.923 119.914 -0.199 0.000 2.914 126 V HA 0.973 5.093 4.120 0.000 0.000 0.314 126 V C -0.576 175.422 176.094 -0.159 0.000 1.084 126 V CA -0.486 61.662 62.300 -0.254 0.000 0.963 126 V CB 2.058 33.552 31.823 -0.548 0.000 1.025 126 V HN 0.858 nan 8.190 nan 0.000 0.432 127 S N 1.231 116.886 115.700 -0.076 0.000 2.547 127 S HA 0.918 5.388 4.470 0.000 0.000 0.270 127 S C -0.310 174.306 174.600 0.027 0.000 1.150 127 S CA 0.768 58.973 58.200 0.007 0.000 0.850 127 S CB 1.184 64.421 63.200 0.062 0.000 1.118 127 S HN 3.029 nan 8.310 nan 0.000 0.461 128 G N 1.368 110.203 108.800 0.058 0.000 2.384 128 G HA2 0.004 3.964 3.960 0.000 0.000 0.668 128 G HA3 0.004 3.964 3.960 0.000 0.000 0.668 128 G C 0.469 175.402 174.900 0.056 0.000 1.280 128 G CA 0.603 45.741 45.100 0.063 0.000 0.992 128 G HN 1.741 nan 8.290 nan 0.000 0.512 129 T N -2.198 112.385 114.554 0.049 0.000 3.113 129 T HA 0.405 4.755 4.350 0.000 0.000 0.263 129 T C 1.510 176.230 174.700 0.033 0.000 1.143 129 T CA 1.847 63.971 62.100 0.039 0.000 1.090 129 T CB 0.187 69.070 68.868 0.024 0.000 0.922 129 T HN 2.105 nan 8.240 nan 0.000 0.521 130 A N 1.216 124.054 122.820 0.029 0.000 2.676 130 A HA 0.579 4.899 4.320 0.000 0.000 0.297 130 A C 1.906 179.504 177.584 0.024 0.000 1.132 130 A CA 0.168 52.220 52.037 0.024 0.000 0.972 130 A CB -0.138 18.869 19.000 0.012 0.000 1.197 130 A HN 0.479 nan 8.150 nan 0.000 0.524 131 S N -0.119 115.605 115.700 0.040 0.000 2.399 131 S HA -0.184 4.286 4.470 0.000 0.000 0.231 131 S C 1.194 175.876 174.600 0.137 0.000 1.022 131 S CA 1.637 59.854 58.200 0.028 0.000 0.983 131 S CB -0.276 62.962 63.200 0.064 0.000 0.803 131 S HN 0.442 nan 8.310 nan 0.000 0.480 132 D N 1.887 122.393 120.400 0.176 0.000 2.097 132 D HA -0.054 4.586 4.640 0.000 0.000 0.195 132 D C 2.303 178.702 176.300 0.165 0.000 0.989 132 D CA 1.447 55.578 54.000 0.220 0.000 0.827 132 D CB -0.534 40.341 40.800 0.125 0.000 0.966 132 D HN 0.470 nan 8.370 nan 0.000 0.456 133 Q N 0.161 120.011 119.800 0.084 0.000 2.061 133 Q HA -0.064 4.276 4.340 0.000 0.000 0.204 133 Q C 2.417 178.430 176.000 0.023 0.000 0.984 133 Q CA 0.774 56.604 55.803 0.045 0.000 0.846 133 Q CB -0.332 28.418 28.738 0.020 0.000 0.902 133 Q HN 0.289 nan 8.270 nan 0.000 0.421 134 L N -0.921 120.294 121.223 -0.013 0.000 2.042 134 L HA -0.198 4.142 4.340 0.000 0.000 0.210 134 L C 2.041 178.847 176.870 -0.107 0.000 1.076 134 L CA 0.986 55.768 54.840 -0.097 0.000 0.749 134 L CB -0.356 41.606 42.059 -0.162 0.000 0.893 134 L HN 0.214 nan 8.230 nan 0.000 0.432 135 F N 0.257 120.197 119.950 -0.017 0.000 2.126 135 F HA -0.155 4.372 4.527 0.000 0.000 0.299 135 F C 2.414 178.188 175.800 -0.044 0.000 1.096 135 F CA 1.444 59.449 58.000 0.008 0.000 1.255 135 F CB -1.169 37.866 39.000 0.058 0.000 0.997 135 F HN 0.019 nan 8.300 nan 0.000 0.479 136 G N -0.594 108.307 108.800 0.168 0.000 2.421 136 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 136 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 136 G C 1.683 176.582 174.900 -0.002 0.000 1.171 136 G CA 0.842 45.986 45.100 0.073 0.000 0.775 136 G HN 0.072 nan 8.290 nan 0.000 0.543 137 M N 0.536 120.111 119.600 -0.042 0.000 2.065 137 M HA -0.057 4.423 4.480 0.000 0.000 0.259 137 M C 2.812 179.015 176.300 -0.162 0.000 1.069 137 M CA 0.766 56.014 55.300 -0.087 0.000 1.110 137 M CB -1.661 30.883 32.600 -0.094 0.000 1.328 137 M HN 0.288 nan 8.290 nan 0.000 0.405 138 C N 0.080 119.194 119.300 -0.310 0.000 2.413 138 C HA -0.158 4.302 4.460 0.000 0.000 0.277 138 C C 2.651 177.307 174.990 -0.558 0.000 1.228 138 C CA 1.121 59.736 59.018 -0.671 0.000 1.731 138 C CB -1.089 25.782 27.740 -1.448 0.000 2.042 138 C HN 0.545 nan 8.230 nan 0.000 0.468 139 E N 0.904 120.932 120.200 -0.286 0.000 2.267 139 E HA -0.130 4.220 4.350 0.000 0.000 0.197 139 E C 2.109 178.737 176.600 0.046 0.000 0.998 139 E CA 1.407 57.828 56.400 0.034 0.000 0.830 139 E CB -0.018 29.773 29.700 0.152 0.000 0.751 139 E HN 0.636 nan 8.360 nan 0.000 0.491 140 S N -1.188 114.507 115.700 -0.009 0.000 2.527 140 S HA 0.163 4.633 4.470 0.000 0.000 0.225 140 S C 1.787 176.389 174.600 0.004 0.000 1.046 140 S CA 0.077 58.282 58.200 0.010 0.000 0.929 140 S CB -0.122 63.076 63.200 -0.003 0.000 0.851 140 S HN 0.173 nan 8.310 nan 0.000 0.565 141 L N 0.420 121.626 121.223 -0.027 0.000 2.083 141 L HA -0.029 4.311 4.340 0.000 0.000 0.209 141 L C 1.114 177.980 176.870 -0.007 0.000 1.083 141 L CA 0.876 55.698 54.840 -0.030 0.000 0.752 141 L CB -0.443 41.583 42.059 -0.056 0.000 0.899 141 L HN 0.317 nan 8.230 nan 0.000 0.433 142 Y N 2.140 122.376 120.300 -0.107 0.000 2.457 142 Y HA 0.080 4.630 4.550 0.000 0.000 0.341 142 Y C 0.472 176.382 175.900 0.017 0.000 1.240 142 Y CA -0.446 57.625 58.100 -0.047 0.000 1.437 142 Y CB 0.441 38.874 38.460 -0.045 0.000 1.328 142 Y HN 0.176 nan 8.280 nan 0.000 0.588 143 E N 4.777 124.452 120.200 -0.876 0.000 2.380 143 E HA 0.419 4.769 4.350 0.000 0.000 0.281 143 E C -3.157 172.970 176.600 -0.788 0.000 0.999 143 E CA -2.363 53.719 56.400 -0.530 0.000 0.800 143 E CB 1.758 31.314 29.700 -0.240 0.000 1.228 143 E HN 0.250 nan 8.360 nan 0.000 0.436 144 P HA 0.035 nan 4.420 nan 0.000 0.271 144 P C -0.725 176.508 177.300 -0.111 0.000 1.238 144 P CA -0.047 62.993 63.100 -0.100 0.000 0.794 144 P CB 0.116 31.831 31.700 0.027 0.000 0.959 145 N N -1.841 116.845 118.700 -0.023 0.000 2.696 145 N HA -0.213 4.527 4.740 0.000 0.000 0.254 145 N C -0.563 174.923 175.510 -0.039 0.000 0.988 145 N CA 0.245 53.286 53.050 -0.014 0.000 0.775 145 N CB -1.543 36.941 38.487 -0.004 0.000 0.933 145 N HN 0.301 nan 8.380 nan 0.000 0.539 146 L N 0.008 121.189 121.223 -0.069 0.000 2.452 146 L HA 0.116 4.456 4.340 0.000 0.000 0.267 146 L C 1.173 178.033 176.870 -0.016 0.000 1.188 146 L CA -0.035 54.768 54.840 -0.063 0.000 0.821 146 L CB 0.408 42.410 42.059 -0.095 0.000 1.102 146 L HN 0.196 nan 8.230 nan 0.000 0.470 147 E N 2.465 122.660 120.200 -0.009 0.000 2.349 147 E HA 0.143 4.493 4.350 0.000 0.000 0.265 147 E C -1.632 174.980 176.600 0.021 0.000 1.064 147 E CA -1.808 54.595 56.400 0.006 0.000 0.886 147 E CB 0.797 30.499 29.700 0.003 0.000 1.036 147 E HN 0.309 nan 8.360 nan 0.000 0.413 148 P HA -0.240 nan 4.420 nan 0.000 0.219 148 P C 0.685 178.022 177.300 0.062 0.000 1.161 148 P CA 1.728 64.849 63.100 0.035 0.000 0.909 148 P CB 0.310 32.016 31.700 0.010 0.000 0.793 149 E N -1.073 119.152 120.200 0.041 0.000 2.153 149 E HA -0.164 4.186 4.350 0.000 0.000 0.194 149 E C 1.683 178.353 176.600 0.118 0.000 0.988 149 E CA 1.286 57.725 56.400 0.064 0.000 0.811 149 E CB -0.724 28.991 29.700 0.024 0.000 0.746 149 E HN 0.360 nan 8.360 nan 0.000 0.466 150 D N -0.211 120.230 120.400 0.068 0.000 2.149 150 D HA -0.066 4.574 4.640 0.000 0.000 0.206 150 D C 1.913 178.237 176.300 0.041 0.000 0.967 150 D CA 0.348 54.374 54.000 0.043 0.000 0.848 150 D CB -0.373 40.428 40.800 0.001 0.000 0.998 150 D HN 0.063 nan 8.370 nan 0.000 0.474 151 L N 0.563 121.814 121.223 0.046 0.000 2.081 151 L HA -0.183 4.157 4.340 0.000 0.000 0.212 151 L C 2.092 179.001 176.870 0.064 0.000 1.080 151 L CA 1.342 56.209 54.840 0.046 0.000 0.754 151 L CB -0.640 41.460 42.059 0.069 0.000 0.893 151 L HN -0.046 nan 8.230 nan 0.000 0.433 152 F N 0.384 120.323 119.950 -0.020 0.000 2.095 152 F HA -0.209 4.318 4.527 0.000 0.000 0.298 152 F C 2.361 178.146 175.800 -0.025 0.000 1.104 152 F CA 1.942 59.927 58.000 -0.025 0.000 1.232 152 F CB -0.339 38.642 39.000 -0.032 0.000 0.987 152 F HN 0.154 nan 8.300 nan 0.000 0.475 153 E N 0.026 120.145 120.200 -0.135 0.000 2.058 153 E HA -0.178 4.172 4.350 0.000 0.000 0.194 153 E C 2.259 178.722 176.600 -0.229 0.000 0.997 153 E CA 1.979 58.248 56.400 -0.219 0.000 0.801 153 E CB -1.106 28.570 29.700 -0.040 0.000 0.746 153 E HN 0.419 nan 8.360 nan 0.000 0.450 154 T N 2.017 116.487 114.554 -0.139 0.000 2.643 154 T HA -0.145 4.205 4.350 0.000 0.000 0.264 154 T C 1.887 176.512 174.700 -0.125 0.000 1.045 154 T CA 1.056 63.091 62.100 -0.107 0.000 1.155 154 T CB -0.303 68.527 68.868 -0.063 0.000 0.863 154 T HN 0.029 nan 8.240 nan 0.000 0.420 155 I N 1.517 122.014 120.570 -0.122 0.000 2.361 155 I HA -0.086 4.084 4.170 0.000 0.000 0.251 155 I C 2.286 178.290 176.117 -0.188 0.000 1.133 155 I CA 0.998 62.229 61.300 -0.115 0.000 1.413 155 I CB -0.968 36.995 38.000 -0.062 0.000 1.073 155 I HN 0.082 nan 8.210 nan 0.000 0.424 156 S N 0.203 115.705 115.700 -0.330 0.000 2.383 156 S HA -0.138 4.332 4.470 0.000 0.000 0.227 156 S C 1.799 176.267 174.600 -0.220 0.000 1.026 156 S CA 0.838 58.823 58.200 -0.358 0.000 0.981 156 S CB -0.156 62.640 63.200 -0.673 0.000 0.818 156 S HN 0.501 nan 8.310 nan 0.000 0.472 157 Q N 0.927 120.611 119.800 -0.195 0.000 2.172 157 Q HA 0.156 4.496 4.340 0.000 0.000 0.200 157 Q C 2.428 178.367 176.000 -0.101 0.000 0.964 157 Q CA 1.154 56.882 55.803 -0.126 0.000 0.855 157 Q CB -0.626 28.047 28.738 -0.109 0.000 0.918 157 Q HN 0.557 nan 8.270 nan 0.000 0.444 158 A N 0.939 123.692 122.820 -0.112 0.000 1.873 158 A HA -0.148 4.172 4.320 0.000 0.000 0.215 158 A C 2.175 179.704 177.584 -0.091 0.000 1.186 158 A CA 1.283 53.256 52.037 -0.106 0.000 0.616 158 A CB -0.756 18.166 19.000 -0.129 0.000 0.823 158 A HN 0.336 nan 8.150 nan 0.000 0.442 159 L N -0.964 120.204 121.223 -0.092 0.000 1.976 159 L HA -0.141 4.199 4.340 0.000 0.000 0.209 159 L C 2.275 179.117 176.870 -0.047 0.000 1.071 159 L CA 1.604 56.404 54.840 -0.067 0.000 0.746 159 L CB -0.397 41.623 42.059 -0.066 0.000 0.890 159 L HN 0.267 nan 8.230 nan 0.000 0.432 160 L N 0.488 121.678 121.223 -0.055 0.000 2.013 160 L HA -0.279 4.061 4.340 0.000 0.000 0.212 160 L C 2.371 179.228 176.870 -0.022 0.000 1.073 160 L CA 1.826 56.646 54.840 -0.033 0.000 0.753 160 L CB -1.429 40.603 42.059 -0.046 0.000 0.890 160 L HN 0.472 nan 8.230 nan 0.000 0.432 161 N N -1.126 117.555 118.700 -0.032 0.000 2.409 161 N HA -0.024 4.716 4.740 0.000 0.000 0.179 161 N C 1.711 177.211 175.510 -0.016 0.000 1.032 161 N CA 1.084 54.120 53.050 -0.022 0.000 0.898 161 N CB 0.120 38.589 38.487 -0.029 0.000 0.971 161 N HN 0.366 nan 8.380 nan 0.000 0.441 162 A N 1.203 124.009 122.820 -0.023 0.000 1.898 162 A HA 0.180 4.500 4.320 0.000 0.000 0.214 162 A C 2.359 179.940 177.584 -0.005 0.000 1.183 162 A CA 1.322 53.350 52.037 -0.015 0.000 0.622 162 A CB -0.543 18.441 19.000 -0.028 0.000 0.824 162 A HN 0.252 nan 8.150 nan 0.000 0.444 163 A N 0.071 122.890 122.820 -0.003 0.000 1.972 163 A HA -0.150 4.170 4.320 0.000 0.000 0.219 163 A C 1.476 179.068 177.584 0.013 0.000 1.169 163 A CA 1.810 53.853 52.037 0.009 0.000 0.635 163 A CB -0.500 18.512 19.000 0.020 0.000 0.810 163 A HN 0.402 nan 8.150 nan 0.000 0.446 164 D N -1.074 119.333 120.400 0.012 0.000 2.363 164 D HA 0.009 4.649 4.640 0.000 0.000 0.226 164 D C 1.494 177.800 176.300 0.010 0.000 1.020 164 D CA 0.409 54.418 54.000 0.016 0.000 0.892 164 D CB 0.043 40.852 40.800 0.015 0.000 0.900 164 D HN 0.153 nan 8.370 nan 0.000 0.531 165 R N 0.343 120.847 120.500 0.006 0.000 2.437 165 R HA 0.124 4.464 4.340 0.000 0.000 0.257 165 R C -0.425 175.877 176.300 0.003 0.000 0.927 165 R CA -0.098 56.005 56.100 0.005 0.000 1.078 165 R CB 0.580 30.884 30.300 0.006 0.000 1.161 165 R HN 0.028 nan 8.270 nan 0.000 0.529 166 D N -0.516 119.884 120.400 0.000 0.000 2.492 166 D HA 0.322 4.962 4.640 0.000 0.000 0.248 166 D C 0.631 176.919 176.300 -0.020 0.000 1.101 166 D CA -0.308 53.689 54.000 -0.006 0.000 0.840 166 D CB 1.871 42.671 40.800 -0.001 0.000 1.209 166 D HN -0.006 nan 8.370 nan 0.000 0.524 167 A N 3.845 126.648 122.820 -0.029 0.000 2.015 167 A HA -0.032 4.288 4.320 0.000 0.000 0.219 167 A C 1.790 179.321 177.584 -0.088 0.000 1.163 167 A CA 0.875 52.880 52.037 -0.052 0.000 0.646 167 A CB -0.292 18.680 19.000 -0.047 0.000 0.806 167 A HN 0.685 nan 8.150 nan 0.000 0.448 168 L N -0.499 120.680 121.223 -0.072 0.000 2.607 168 L HA 0.170 4.510 4.340 0.000 0.000 0.228 168 L C 0.138 176.959 176.870 -0.081 0.000 1.123 168 L CA -0.196 54.587 54.840 -0.094 0.000 0.890 168 L CB 0.059 42.080 42.059 -0.063 0.000 1.103 168 L HN 0.150 nan 8.230 nan 0.000 0.468 169 S N -0.995 114.673 115.700 -0.054 0.000 2.677 169 S HA 0.884 5.354 4.470 0.000 0.000 0.304 169 S C 0.305 174.908 174.600 0.004 0.000 1.108 169 S CA 0.048 58.240 58.200 -0.013 0.000 0.944 169 S CB 2.415 65.622 63.200 0.012 0.000 1.127 169 S HN 0.399 nan 8.310 nan 0.000 0.511 170 G N 0.283 109.124 108.800 0.069 0.000 2.408 170 G HA2 0.019 3.979 3.960 0.000 0.000 0.204 170 G HA3 0.019 3.979 3.960 0.000 0.000 0.204 170 G C -1.306 173.767 174.900 0.289 0.000 1.186 170 G CA -0.054 45.128 45.100 0.137 0.000 1.139 170 G HN 0.945 nan 8.290 nan 0.000 0.563 171 W N 0.419 121.743 121.300 0.040 0.000 4.706 171 W HA 0.297 4.957 4.660 0.000 0.000 0.366 171 W C 1.277 177.833 176.519 0.062 0.000 1.382 171 W CA 2.367 59.741 57.345 0.049 0.000 0.832 171 W CB -1.384 28.108 29.460 0.054 0.000 2.504 171 W HN 2.720 nan 8.180 nan 0.000 1.403 172 G N -0.841 108.084 108.800 0.209 0.000 2.587 172 G HA2 0.556 4.516 3.960 0.000 0.000 0.686 172 G HA3 0.556 4.516 3.960 0.000 0.000 0.686 172 G C -0.732 174.244 174.900 0.128 0.000 1.236 172 G CA -0.305 44.884 45.100 0.148 0.000 0.820 172 G HN 1.592 nan 8.290 nan 0.000 0.645 173 A N -0.742 122.129 122.820 0.086 0.000 2.594 173 A HA 1.030 5.350 4.320 0.000 0.000 0.295 173 A C -0.805 176.725 177.584 -0.090 0.000 1.071 173 A CA 0.093 52.140 52.037 0.016 0.000 0.685 173 A CB 2.025 21.031 19.000 0.009 0.000 1.285 173 A HN 2.406 nan 8.150 nan 0.000 0.405 174 V N 1.463 121.265 119.914 -0.188 0.000 2.789 174 V HA 0.785 4.905 4.120 0.000 0.000 0.311 174 V C -1.384 174.560 176.094 -0.251 0.000 1.073 174 V CA -0.425 61.619 62.300 -0.426 0.000 0.921 174 V CB 1.917 33.331 31.823 -0.682 0.000 1.009 174 V HN 1.045 nan 8.190 nan 0.000 0.426 175 V N 6.661 126.419 119.914 -0.261 0.000 2.656 175 V HA 0.559 4.679 4.120 0.000 0.000 0.307 175 V C -1.378 174.596 176.094 -0.200 0.000 1.051 175 V CA -0.663 61.587 62.300 -0.083 0.000 0.893 175 V CB 1.954 33.847 31.823 0.117 0.000 0.999 175 V HN 0.846 nan 8.190 nan 0.000 0.426 176 Y N 4.072 124.323 120.300 -0.082 0.000 2.328 176 Y HA 0.594 5.144 4.550 0.000 0.000 0.336 176 Y C -0.045 175.764 175.900 -0.152 0.000 0.960 176 Y CA -0.862 57.136 58.100 -0.169 0.000 1.134 176 Y CB 1.706 39.967 38.460 -0.333 0.000 1.166 176 Y HN 0.354 nan 8.280 nan 0.000 0.464 177 I N 5.967 126.535 120.570 -0.002 0.000 2.328 177 I HA 0.275 4.445 4.170 0.000 0.000 0.287 177 I C -0.607 175.468 176.117 -0.070 0.000 1.012 177 I CA -0.921 60.371 61.300 -0.013 0.000 1.195 177 I CB 0.641 38.637 38.000 -0.007 0.000 1.350 177 I HN 0.455 nan 8.210 nan 0.000 0.464 178 I N 7.349 127.860 120.570 -0.099 0.000 2.377 178 I HA 0.396 4.566 4.170 0.000 0.000 0.293 178 I C 0.361 176.461 176.117 -0.029 0.000 0.987 178 I CA -0.116 61.118 61.300 -0.111 0.000 1.185 178 I CB 1.201 39.079 38.000 -0.203 0.000 1.341 178 I HN 0.459 nan 8.210 nan 0.000 0.455 182 D N 1.630 122.032 120.400 0.002 0.000 2.197 182 D HA -0.055 4.585 4.640 0.000 0.000 0.212 182 D C 0.655 176.959 176.300 0.007 0.000 0.963 182 D CA 0.698 54.698 54.000 -0.000 0.000 0.864 182 D CB 0.396 41.194 40.800 -0.003 0.000 1.009 182 D HN 0.450 nan 8.370 nan 0.000 0.479 183 E N 0.087 120.291 120.200 0.006 0.000 2.320 183 E HA 0.561 4.911 4.350 0.000 0.000 0.264 183 E C -1.336 175.268 176.600 0.007 0.000 0.923 183 E CA -1.090 55.315 56.400 0.008 0.000 0.796 183 E CB 2.751 32.449 29.700 -0.003 0.000 1.262 183 E HN -0.129 nan 8.360 nan 0.000 0.428 184 V N 1.600 121.523 119.914 0.014 0.000 2.569 184 V HA 0.308 4.428 4.120 0.000 0.000 0.301 184 V C -0.734 175.363 176.094 0.006 0.000 1.044 184 V CA -0.812 61.493 62.300 0.008 0.000 0.874 184 V CB 1.712 33.574 31.823 0.065 0.000 1.002 184 V HN 0.604 nan 8.190 nan 0.000 0.424 185 V N 4.471 124.363 119.914 -0.036 0.000 2.547 185 V HA 0.570 4.690 4.120 0.000 0.000 0.299 185 V C -0.105 175.910 176.094 -0.132 0.000 1.040 185 V CA -0.805 61.449 62.300 -0.076 0.000 0.913 185 V CB 1.945 33.694 31.823 -0.124 0.000 0.992 185 V HN 0.840 nan 8.190 nan 0.000 0.449 186 K N 4.709 125.004 120.400 -0.175 0.000 2.413 186 K HA 0.634 4.954 4.320 0.000 0.000 0.257 186 K C -0.917 175.538 176.600 -0.242 0.000 0.946 186 K CA -0.709 55.351 56.287 -0.379 0.000 0.823 186 K CB 1.308 33.542 32.500 -0.442 0.000 1.109 186 K HN 0.703 nan 8.250 nan 0.000 0.427 187 R N 3.223 123.564 120.500 -0.265 0.000 2.621 187 R HA 0.299 4.640 4.340 0.000 0.000 0.292 187 R C -1.246 174.990 176.300 -0.107 0.000 0.969 187 R CA -0.913 55.134 56.100 -0.089 0.000 0.887 187 R CB 1.324 31.570 30.300 -0.090 0.000 1.180 187 R HN 0.445 nan 8.270 nan 0.000 0.450 188 Y N 2.310 122.585 120.300 -0.041 0.000 2.320 188 Y HA 0.323 4.873 4.550 0.000 0.000 0.334 188 Y C 0.529 176.445 175.900 0.027 0.000 1.055 188 Y CA -0.498 57.592 58.100 -0.017 0.000 1.143 188 Y CB 0.994 39.438 38.460 -0.027 0.000 1.193 188 Y HN 0.246 nan 8.280 nan 0.000 0.477 189 L N 3.126 124.426 121.223 0.128 0.000 2.399 189 L HA 0.460 4.800 4.340 0.000 0.000 0.265 189 L C -0.024 176.901 176.870 0.092 0.000 1.089 189 L CA -1.106 53.796 54.840 0.104 0.000 0.802 189 L CB 1.100 43.185 42.059 0.044 0.000 1.180 189 L HN 0.484 nan 8.230 nan 0.000 0.454 190 K N 3.366 123.807 120.400 0.068 0.000 2.234 190 K HA 0.606 4.926 4.320 0.000 0.000 0.277 190 K C -0.780 175.844 176.600 0.040 0.000 1.038 190 K CA -0.408 55.909 56.287 0.050 0.000 0.888 190 K CB 0.868 33.392 32.500 0.040 0.000 1.091 190 K HN 0.645 nan 8.250 nan 0.000 0.467 191 M N 1.111 120.738 119.600 0.044 0.000 2.755 191 M HA 0.492 4.972 4.480 0.000 0.000 0.273 191 M C -1.105 175.228 176.300 0.055 0.000 1.278 191 M CA -1.173 54.154 55.300 0.046 0.000 0.819 191 M CB 1.516 34.148 32.600 0.054 0.000 1.694 191 M HN 0.269 nan 8.290 nan 0.000 0.460 192 R N 1.127 121.664 120.500 0.062 0.000 2.698 192 R HA 0.087 4.427 4.340 0.000 0.000 0.266 192 R C -0.340 176.034 176.300 0.123 0.000 1.026 192 R CA -0.048 56.097 56.100 0.076 0.000 1.102 192 R CB 0.125 30.470 30.300 0.074 0.000 0.978 192 R HN 0.555 nan 8.270 nan 0.000 0.436 193 Q N 2.184 122.057 119.800 0.120 0.000 2.211 193 Q HA 0.092 4.432 4.340 0.000 0.000 0.301 193 Q C -0.774 175.417 176.000 0.318 0.000 0.884 193 Q CA -0.013 55.891 55.803 0.168 0.000 1.115 193 Q CB 0.434 29.155 28.738 -0.029 0.000 1.217 193 Q HN 0.619 nan 8.270 nan 0.000 0.451 194 D N 0.000 120.568 120.400 0.280 0.000 6.856 194 D HA 0.000 4.640 4.640 0.000 0.000 0.175 194 D CA 0.000 54.137 54.000 0.229 0.000 0.868 194 D CB 0.000 40.876 40.800 0.127 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683