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 1jd2_1_I DATA FIRST_RESID -8 DATA SEQUENCE SDPSSINGXG IVVAMTGKDC VAIACDLRLG SQSLGVSNKF EKIFHXYGHV DATA SEQUENCE FLGITGLATD VTTLNEMFRY KTNLYKLKEE RAIEPETFTQ LVSSSLYERR DATA SEQUENCE FGPYFVGPVV AGISGKPFIA GFDLIGCIDE KDFIVSGTAS 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 0.000 174.530 174.600 -0.116 0.000 1.055 -8 S CA 0.000 58.149 58.200 -0.084 0.000 1.107 -8 S CB 0.000 63.164 63.200 -0.059 0.000 0.593 -7 D N 2.887 123.223 120.400 -0.106 0.000 2.456 -7 D HA 0.390 5.030 4.640 -0.000 0.000 0.219 -7 D C -1.951 174.247 176.300 -0.170 0.000 1.126 -7 D CA -2.066 51.862 54.000 -0.121 0.000 0.890 -7 D CB 1.418 42.180 40.800 -0.064 0.000 1.025 -7 D HN -0.020 nan 8.370 nan 0.000 0.511 -6 P HA -0.171 nan 4.420 nan 0.000 0.216 -6 P C 1.091 178.293 177.300 -0.163 0.000 1.154 -6 P CA 1.211 64.089 63.100 -0.371 0.000 0.865 -6 P CB 0.228 31.323 31.700 -1.009 0.000 0.789 -5 S N -1.660 113.983 115.700 -0.096 0.000 2.500 -5 S HA -0.044 4.426 4.470 -0.000 0.000 0.239 -5 S C 1.465 176.070 174.600 0.009 0.000 0.989 -5 S CA 1.122 59.342 58.200 0.034 0.000 0.951 -5 S CB -0.582 62.670 63.200 0.087 0.000 0.759 -5 S HN 0.138 nan 8.310 nan 0.000 0.523 -4 S N 0.182 115.863 115.700 -0.032 0.000 2.650 -4 S HA 0.409 4.878 4.470 -0.000 0.000 0.240 -4 S C 1.148 175.718 174.600 -0.050 0.000 1.007 -4 S CA -0.396 57.785 58.200 -0.032 0.000 0.984 -4 S CB -0.002 63.179 63.200 -0.031 0.000 0.910 -4 S HN 0.383 nan 8.310 nan 0.000 0.509 -3 I N 2.164 122.699 120.570 -0.059 0.000 2.206 -3 I HA -0.109 4.061 4.170 -0.000 0.000 0.239 -3 I C 1.799 177.869 176.117 -0.078 0.000 1.078 -3 I CA 1.211 62.470 61.300 -0.068 0.000 1.367 -3 I CB -0.275 37.684 38.000 -0.069 0.000 1.078 -3 I HN 0.278 nan 8.210 nan 0.000 0.413 -2 N N 0.126 118.781 118.700 -0.076 0.000 2.250 -2 N HA 0.097 4.837 4.740 -0.000 0.000 0.181 -2 N C 0.775 176.220 175.510 -0.107 0.000 1.017 -2 N CA 0.745 53.728 53.050 -0.111 0.000 0.866 -2 N CB 0.076 38.486 38.487 -0.129 0.000 0.985 -2 N HN 0.460 nan 8.380 nan 0.000 0.429 2 I N -2.162 118.432 120.570 0.040 0.000 2.913 2 I HA 0.902 5.072 4.170 -0.000 0.000 0.302 2 I C -1.285 174.844 176.117 0.020 0.000 1.246 2 I CA -1.413 59.900 61.300 0.022 0.000 1.010 2 I CB 2.185 40.186 38.000 0.001 0.000 1.259 2 I HN 0.493 nan 8.210 nan 0.000 0.434 3 V N 3.869 123.789 119.914 0.010 0.000 3.012 3 V HA 0.750 4.870 4.120 -0.000 0.000 0.307 3 V C -1.063 175.025 176.094 -0.011 0.000 1.166 3 V CA -0.646 61.661 62.300 0.011 0.000 0.974 3 V CB 2.475 34.320 31.823 0.038 0.000 1.040 3 V HN 0.729 nan 8.190 nan 0.000 0.428 4 V N 2.162 122.072 119.914 -0.008 0.000 3.120 4 V HA 1.005 5.125 4.120 -0.000 0.000 0.303 4 V C -1.118 174.981 176.094 0.007 0.000 1.238 4 V CA 0.282 62.571 62.300 -0.019 0.000 1.008 4 V CB 2.191 33.986 31.823 -0.046 0.000 1.064 4 V HN 1.644 nan 8.190 nan 0.000 0.434 5 A N 6.199 129.029 122.820 0.017 0.000 2.539 5 A HA 0.987 5.307 4.320 -0.000 0.000 0.296 5 A C -1.140 176.472 177.584 0.047 0.000 1.073 5 A CA -0.654 51.399 52.037 0.026 0.000 0.700 5 A CB 2.225 21.236 19.000 0.017 0.000 1.296 5 A HN 1.074 nan 8.150 nan 0.000 0.405 6 M N 0.996 120.634 119.600 0.064 0.000 2.531 6 M HA 0.494 4.974 4.480 -0.000 0.000 0.286 6 M C -0.268 176.102 176.300 0.118 0.000 1.232 6 M CA -0.385 54.984 55.300 0.115 0.000 0.877 6 M CB 2.831 35.537 32.600 0.177 0.000 1.726 6 M HN 0.932 nan 8.290 nan 0.000 0.463 7 T N -0.451 114.199 114.554 0.160 0.000 2.907 7 T HA 0.893 5.243 4.350 -0.000 0.000 0.284 7 T C -0.023 174.797 174.700 0.200 0.000 1.004 7 T CA -0.498 61.688 62.100 0.144 0.000 1.063 7 T CB 1.732 70.667 68.868 0.110 0.000 0.992 7 T HN 0.785 nan 8.240 nan 0.000 0.483 8 G N 0.587 109.462 108.800 0.124 0.000 3.166 8 G HA2 0.558 4.518 3.960 -0.000 0.000 0.267 8 G HA3 0.558 4.518 3.960 -0.000 0.000 0.267 8 G C -1.243 173.696 174.900 0.065 0.000 1.256 8 G CA -1.031 44.123 45.100 0.089 0.000 0.859 8 G HN 0.720 nan 8.290 nan 0.000 0.590 9 K N 1.555 121.980 120.400 0.041 0.000 2.273 9 K HA 0.370 4.690 4.320 -0.000 0.000 0.287 9 K C -0.555 176.068 176.600 0.038 0.000 1.089 9 K CA -0.152 56.156 56.287 0.035 0.000 0.909 9 K CB -0.065 32.447 32.500 0.020 0.000 1.123 9 K HN 0.394 nan 8.250 nan 0.000 0.473 10 D N 1.896 122.324 120.400 0.046 0.000 2.708 10 D HA -0.208 4.432 4.640 -0.000 0.000 0.236 10 D C -0.621 175.708 176.300 0.048 0.000 1.146 10 D CA 1.356 55.385 54.000 0.048 0.000 0.662 10 D CB -1.878 38.945 40.800 0.038 0.000 1.059 10 D HN 0.649 nan 8.370 nan 0.000 0.428 11 C N -3.141 116.191 119.300 0.054 0.000 3.303 11 C HA 0.823 5.283 4.460 -0.000 0.000 0.340 11 C C -0.314 174.709 174.990 0.054 0.000 1.274 11 C CA -0.605 58.441 59.018 0.047 0.000 1.234 11 C CB 1.904 29.665 27.740 0.034 0.000 1.532 11 C HN 0.462 nan 8.230 nan 0.000 0.483 12 V N -1.612 118.325 119.914 0.038 0.000 3.130 12 V HA 1.075 5.195 4.120 -0.000 0.000 0.310 12 V C -0.263 175.832 176.094 0.002 0.000 1.158 12 V CA -0.023 62.298 62.300 0.036 0.000 1.029 12 V CB 1.281 33.128 31.823 0.039 0.000 1.057 12 V HN 2.598 nan 8.190 nan 0.000 0.436 13 A N 2.415 125.242 122.820 0.012 0.000 2.539 13 A HA 0.969 5.289 4.320 -0.000 0.000 0.296 13 A C -1.208 176.376 177.584 0.001 0.000 1.073 13 A CA -0.590 51.447 52.037 -0.000 0.000 0.700 13 A CB 1.824 20.854 19.000 0.050 0.000 1.296 13 A HN 1.834 nan 8.150 nan 0.000 0.405 14 I N 0.332 120.897 120.570 -0.007 0.000 2.752 14 I HA 0.752 4.922 4.170 -0.000 0.000 0.295 14 I C -0.638 175.508 176.117 0.048 0.000 1.219 14 I CA -0.443 60.866 61.300 0.016 0.000 1.030 14 I CB 2.011 40.011 38.000 0.001 0.000 1.259 14 I HN 1.185 nan 8.210 nan 0.000 0.423 15 A N 5.306 128.145 122.820 0.033 0.000 2.593 15 A HA 0.948 5.268 4.320 -0.000 0.000 0.290 15 A C -1.252 176.330 177.584 -0.003 0.000 1.126 15 A CA -0.255 51.786 52.037 0.006 0.000 0.695 15 A CB 1.324 20.319 19.000 -0.008 0.000 1.290 15 A HN 1.264 nan 8.150 nan 0.000 0.414 16 C N -0.218 119.064 119.300 -0.031 0.000 3.306 16 C HA 0.848 5.308 4.460 -0.000 0.000 0.335 16 C C -1.409 173.568 174.990 -0.022 0.000 1.382 16 C CA -0.317 58.691 59.018 -0.017 0.000 1.254 16 C CB 1.241 28.972 27.740 -0.015 0.000 1.555 16 C HN 1.100 nan 8.230 nan 0.000 0.463 17 D N 0.703 121.112 120.400 0.015 0.000 2.326 17 D HA 0.389 5.029 4.640 -0.000 0.000 0.251 17 D C 0.217 176.565 176.300 0.080 0.000 1.023 17 D CA -0.644 53.381 54.000 0.042 0.000 0.966 17 D CB 1.379 42.214 40.800 0.058 0.000 1.156 17 D HN 0.743 nan 8.370 nan 0.000 0.494 18 L N -0.418 120.878 121.223 0.122 0.000 2.741 18 L HA 0.221 4.561 4.340 -0.000 0.000 0.237 18 L C 1.257 178.289 176.870 0.270 0.000 1.178 18 L CA -0.400 54.551 54.840 0.184 0.000 0.973 18 L CB -0.327 41.831 42.059 0.165 0.000 1.255 18 L HN 0.215 nan 8.230 nan 0.000 0.498 19 R N 1.801 122.439 120.500 0.230 0.000 2.531 19 R HA 0.470 4.810 4.340 -0.000 0.000 0.273 19 R C -1.046 175.296 176.300 0.069 0.000 1.070 19 R CA -0.337 55.883 56.100 0.200 0.000 1.112 19 R CB 1.193 31.511 30.300 0.030 0.000 1.049 19 R HN 0.022 nan 8.270 nan 0.000 0.508 20 L N 3.718 124.938 121.223 -0.006 0.000 2.541 20 L HA 0.565 4.905 4.340 -0.000 0.000 0.266 20 L C -1.292 175.478 176.870 -0.167 0.000 0.966 20 L CA -0.059 54.658 54.840 -0.205 0.000 0.871 20 L CB 1.357 43.199 42.059 -0.362 0.000 1.232 20 L HN 0.933 nan 8.230 nan 0.000 0.408 21 G N 1.632 110.310 108.800 -0.203 0.000 2.798 21 G HA2 0.513 4.473 3.960 -0.000 0.000 0.286 21 G HA3 0.513 4.473 3.960 -0.000 0.000 0.286 21 G C -1.529 173.283 174.900 -0.147 0.000 1.389 21 G CA -0.492 44.493 45.100 -0.192 0.000 0.894 21 G HN 0.445 nan 8.290 nan 0.000 0.488 22 S N 0.127 115.755 115.700 -0.119 0.000 2.622 22 S HA 0.471 4.941 4.470 -0.000 0.000 0.283 22 S C 0.432 174.980 174.600 -0.087 0.000 1.197 22 S CA -0.214 57.933 58.200 -0.089 0.000 1.146 22 S CB -0.209 62.953 63.200 -0.062 0.000 1.007 22 S HN 0.716 nan 8.310 nan 0.000 0.478 23 Q N 1.774 121.521 119.800 -0.088 0.000 1.659 23 Q HA -0.238 4.102 4.340 -0.000 0.000 0.347 23 Q C 1.433 177.375 176.000 -0.098 0.000 0.831 23 Q CA 2.061 57.817 55.803 -0.080 0.000 0.873 23 Q CB -2.294 26.407 28.738 -0.061 0.000 3.305 23 Q HN 0.976 nan 8.270 nan 0.000 0.659 24 S N 0.566 116.216 115.700 -0.084 0.000 2.489 24 S HA 0.119 4.589 4.470 -0.000 0.000 0.228 24 S C 0.953 175.482 174.600 -0.119 0.000 0.995 24 S CA 0.620 58.763 58.200 -0.095 0.000 0.934 24 S CB 0.007 63.169 63.200 -0.065 0.000 0.771 24 S HN 0.334 nan 8.310 nan 0.000 0.522 25 L N 3.276 124.435 121.223 -0.107 0.000 2.315 25 L HA 0.612 4.952 4.340 -0.000 0.000 0.283 25 L C 0.526 177.290 176.870 -0.175 0.000 1.089 25 L CA -0.263 54.516 54.840 -0.103 0.000 0.833 25 L CB 0.130 42.156 42.059 -0.054 0.000 1.170 25 L HN 0.201 nan 8.230 nan 0.000 0.442 26 G N 3.985 112.633 108.800 -0.252 0.000 2.432 26 G HA2 0.455 4.415 3.960 -0.000 0.000 0.257 26 G HA3 0.455 4.415 3.960 -0.000 0.000 0.257 26 G C 0.283 175.140 174.900 -0.071 0.000 1.238 26 G CA -0.230 44.545 45.100 -0.541 0.000 0.838 26 G HN 0.612 nan 8.290 nan 0.000 0.547 27 V N 1.106 121.040 119.914 0.034 0.000 3.102 27 V HA 0.280 4.400 4.120 -0.000 0.000 0.225 27 V C 1.036 177.313 176.094 0.306 0.000 1.301 27 V CA 1.065 63.467 62.300 0.170 0.000 1.308 27 V CB 0.690 32.540 31.823 0.046 0.000 1.129 27 V HN 0.692 nan 8.190 nan 0.000 0.502 28 S N 1.324 117.219 115.700 0.326 0.000 2.536 28 S HA 0.392 4.862 4.470 -0.000 0.000 0.287 28 S C -0.211 174.652 174.600 0.439 0.000 1.101 28 S CA -0.554 57.833 58.200 0.312 0.000 0.950 28 S CB 1.302 64.629 63.200 0.213 0.000 1.056 28 S HN 0.593 nan 8.310 nan 0.000 0.481 29 N N 2.589 121.463 118.700 0.290 0.000 2.328 29 N HA 0.226 4.966 4.740 -0.000 0.000 0.247 29 N C -0.588 175.039 175.510 0.195 0.000 1.165 29 N CA -0.471 52.738 53.050 0.265 0.000 0.873 29 N CB 0.332 38.740 38.487 -0.131 0.000 1.125 29 N HN 0.410 nan 8.380 nan 0.000 0.513 30 K N 0.697 121.237 120.400 0.233 0.000 3.278 30 K HA 0.157 4.477 4.320 -0.000 0.000 0.200 30 K C -1.436 175.329 176.600 0.275 0.000 1.107 30 K CA -0.381 56.034 56.287 0.212 0.000 0.923 30 K CB 0.292 32.889 32.500 0.162 0.000 0.787 30 K HN 0.040 nan 8.250 nan 0.000 0.481 31 F N 3.020 123.041 119.950 0.117 0.000 2.344 31 F HA 0.194 4.721 4.527 -0.000 0.000 0.344 31 F C 0.205 176.044 175.800 0.065 0.000 1.140 31 F CA -0.696 57.368 58.000 0.107 0.000 1.256 31 F CB 0.202 39.270 39.000 0.113 0.000 1.573 31 F HN 0.017 nan 8.300 nan 0.000 0.547 32 E N 3.603 123.772 120.200 -0.052 0.000 2.442 32 E HA -0.035 4.315 4.350 -0.000 0.000 0.262 32 E C 0.218 176.616 176.600 -0.336 0.000 1.004 32 E CA 0.299 56.617 56.400 -0.136 0.000 0.928 32 E CB 0.758 30.394 29.700 -0.106 0.000 0.937 32 E HN 0.603 nan 8.360 nan 0.000 0.446 33 K N 1.721 121.937 120.400 -0.307 0.000 2.438 33 K HA 0.307 4.627 4.320 -0.000 0.000 0.205 33 K C 0.041 176.252 176.600 -0.648 0.000 1.033 33 K CA -0.028 56.001 56.287 -0.430 0.000 1.089 33 K CB 0.541 32.998 32.500 -0.072 0.000 0.857 33 K HN 0.378 nan 8.250 nan 0.000 0.522 34 I N 1.416 121.627 120.570 -0.598 0.000 2.378 34 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 34 I C -0.635 175.170 176.117 -0.520 0.000 0.992 34 I CA -0.819 60.254 61.300 -0.378 0.000 1.154 34 I CB 0.945 38.983 38.000 0.064 0.000 1.315 34 I HN -0.140 nan 8.210 nan 0.000 0.448 35 F N 3.975 123.928 119.950 0.005 0.000 2.598 35 F HA 0.585 5.112 4.527 -0.000 0.000 0.327 35 F C 0.233 175.771 175.800 -0.436 0.000 1.057 35 F CA -0.710 57.180 58.000 -0.182 0.000 0.957 35 F CB 1.656 40.527 39.000 -0.215 0.000 1.278 35 F HN 0.550 nan 8.300 nan 0.000 0.484 39 G N 2.119 110.858 108.800 -0.103 0.000 2.574 39 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.301 39 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.301 39 G C 0.457 175.397 174.900 0.067 0.000 1.166 39 G CA 0.768 45.889 45.100 0.035 0.000 0.971 39 G HN 1.385 nan 8.290 nan 0.000 0.542 40 H N 0.194 119.213 119.070 -0.085 0.000 2.486 40 H HA 0.636 5.192 4.556 -0.000 0.000 0.284 40 H C -0.132 175.176 175.328 -0.033 0.000 1.103 40 H CA 0.369 56.393 56.048 -0.041 0.000 1.089 40 H CB -0.380 29.401 29.762 0.032 0.000 1.603 40 H HN 0.542 nan 8.280 nan 0.000 0.557 41 V N 2.058 121.708 119.914 -0.440 0.000 2.448 41 V HA 0.292 4.412 4.120 -0.000 0.000 0.295 41 V C -0.859 175.042 176.094 -0.322 0.000 1.025 41 V CA -0.585 61.510 62.300 -0.343 0.000 0.859 41 V CB 1.372 32.937 31.823 -0.429 0.000 0.988 41 V HN 0.129 nan 8.190 nan 0.000 0.431 42 F N 5.317 125.221 119.950 -0.077 0.000 2.425 42 F HA 0.789 5.316 4.527 0.000 0.000 0.331 42 F C -0.147 175.701 175.800 0.081 0.000 1.085 42 F CA -0.733 57.229 58.000 -0.063 0.000 1.028 42 F CB 1.843 40.769 39.000 -0.123 0.000 1.177 42 F HN 0.339 nan 8.300 nan 0.000 0.487 43 L N 1.757 123.143 121.223 0.271 0.000 2.464 43 L HA 0.886 5.226 4.340 -0.000 0.000 0.266 43 L C -0.843 176.182 176.870 0.258 0.000 0.965 43 L CA -0.083 54.959 54.840 0.338 0.000 0.833 43 L CB 2.049 44.415 42.059 0.511 0.000 1.296 43 L HN 0.610 nan 8.230 nan 0.000 0.405 44 G N 4.719 113.648 108.800 0.214 0.000 2.453 44 G HA2 0.763 4.723 3.960 -0.000 0.000 0.323 44 G HA3 0.763 4.723 3.960 -0.000 0.000 0.323 44 G C -1.396 173.613 174.900 0.182 0.000 1.198 44 G CA -0.591 44.577 45.100 0.113 0.000 0.959 44 G HN 0.629 nan 8.290 nan 0.000 0.482 45 I N 1.293 121.964 120.570 0.168 0.000 2.512 45 I HA 0.340 4.510 4.170 -0.000 0.000 0.287 45 I C 0.157 176.385 176.117 0.186 0.000 1.069 45 I CA -0.772 60.656 61.300 0.214 0.000 1.056 45 I CB 2.583 40.759 38.000 0.294 0.000 1.229 45 I HN 0.622 nan 8.210 nan 0.000 0.429 46 T N 1.609 116.261 114.554 0.163 0.000 2.952 46 T HA 0.966 5.316 4.350 -0.000 0.000 0.286 46 T C 0.229 175.026 174.700 0.161 0.000 1.024 46 T CA -0.144 62.047 62.100 0.151 0.000 1.029 46 T CB 2.201 71.135 68.868 0.111 0.000 1.094 46 T HN 1.182 nan 8.240 nan 0.000 0.515 47 G N 0.273 109.162 108.800 0.148 0.000 2.306 47 G HA2 0.213 4.173 3.960 -0.000 0.000 0.262 47 G HA3 0.213 4.173 3.960 -0.000 0.000 0.262 47 G C -1.175 173.810 174.900 0.141 0.000 1.263 47 G CA -0.583 44.608 45.100 0.150 0.000 1.088 47 G HN 1.118 nan 8.290 nan 0.000 0.489 48 L N 1.833 123.154 121.223 0.163 0.000 2.562 48 L HA 0.581 4.921 4.340 -0.000 0.000 0.271 48 L C 2.077 179.037 176.870 0.150 0.000 1.167 48 L CA 1.502 56.421 54.840 0.133 0.000 0.917 48 L CB 0.527 42.695 42.059 0.181 0.000 1.187 48 L HN 1.717 nan 8.230 nan 0.000 0.482 49 A N 3.589 126.471 122.820 0.103 0.000 1.917 49 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 49 A C 2.133 179.852 177.584 0.224 0.000 1.182 49 A CA 2.348 54.491 52.037 0.177 0.000 0.633 49 A CB -1.006 17.948 19.000 -0.078 0.000 0.819 49 A HN 0.884 nan 8.150 nan 0.000 0.448 50 T N -1.158 113.479 114.554 0.140 0.000 2.833 50 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 50 T C 1.496 176.251 174.700 0.092 0.000 1.054 50 T CA 1.973 64.144 62.100 0.120 0.000 1.135 50 T CB -0.528 68.396 68.868 0.094 0.000 0.869 50 T HN 0.476 nan 8.240 nan 0.000 0.466 51 D N 0.307 120.772 120.400 0.108 0.000 2.123 51 D HA 0.009 4.649 4.640 -0.000 0.000 0.200 51 D C 2.296 178.581 176.300 -0.026 0.000 0.976 51 D CA 0.638 54.654 54.000 0.028 0.000 0.831 51 D CB -0.637 40.242 40.800 0.131 0.000 0.974 51 D HN 0.248 nan 8.370 nan 0.000 0.469 52 V N 0.973 120.955 119.914 0.112 0.000 2.250 52 V HA -0.328 3.792 4.120 -0.000 0.000 0.250 52 V C 2.414 178.557 176.094 0.081 0.000 1.060 52 V CA 2.249 64.653 62.300 0.173 0.000 1.030 52 V CB -0.824 31.206 31.823 0.344 0.000 0.643 52 V HN 0.276 nan 8.190 nan 0.000 0.445 53 T N -0.722 113.886 114.554 0.089 0.000 2.595 53 T HA -0.251 4.099 4.350 -0.000 0.000 0.264 53 T C 1.889 176.494 174.700 -0.158 0.000 1.058 53 T CA 2.348 64.428 62.100 -0.033 0.000 1.166 53 T CB -0.611 68.290 68.868 0.055 0.000 0.863 53 T HN 0.586 nan 8.240 nan 0.000 0.415 54 T N 2.901 117.367 114.554 -0.146 0.000 2.592 54 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 54 T C 1.963 176.431 174.700 -0.386 0.000 1.060 54 T CA 1.341 63.299 62.100 -0.238 0.000 1.167 54 T CB -0.729 67.986 68.868 -0.255 0.000 0.863 54 T HN 0.181 nan 8.240 nan 0.000 0.431 55 L N 1.134 122.060 121.223 -0.495 0.000 1.990 55 L HA -0.229 4.111 4.340 -0.000 0.000 0.213 55 L C 2.676 179.238 176.870 -0.512 0.000 1.072 55 L CA 2.082 56.533 54.840 -0.647 0.000 0.755 55 L CB -1.058 40.709 42.059 -0.487 0.000 0.889 55 L HN 0.389 nan 8.230 nan 0.000 0.432 56 N N 0.546 119.066 118.700 -0.300 0.000 2.037 56 N HA -0.261 4.479 4.740 -0.000 0.000 0.196 56 N C 1.674 177.049 175.510 -0.224 0.000 1.034 56 N CA 2.141 55.023 53.050 -0.280 0.000 0.861 56 N CB -0.132 37.814 38.487 -0.902 0.000 1.039 56 N HN 0.349 nan 8.380 nan 0.000 0.427 57 E N -0.221 119.820 120.200 -0.265 0.000 2.085 57 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 57 E C 2.079 178.565 176.600 -0.191 0.000 0.994 57 E CA 1.449 57.745 56.400 -0.175 0.000 0.801 57 E CB -0.291 29.320 29.700 -0.148 0.000 0.743 57 E HN 0.561 nan 8.360 nan 0.000 0.453 58 M N 0.381 119.768 119.600 -0.356 0.000 2.080 58 M HA -0.198 4.282 4.480 -0.000 0.000 0.260 58 M C 1.827 177.903 176.300 -0.372 0.000 1.068 58 M CA 1.767 56.792 55.300 -0.459 0.000 1.109 58 M CB -0.162 32.026 32.600 -0.686 0.000 1.342 58 M HN 0.052 nan 8.290 nan 0.000 0.405 59 F N -0.333 119.500 119.950 -0.195 0.000 2.293 59 F HA -0.130 4.397 4.527 -0.000 0.000 0.300 59 F C 2.610 178.116 175.800 -0.489 0.000 1.086 59 F CA 0.828 58.637 58.000 -0.319 0.000 1.375 59 F CB -0.383 38.405 39.000 -0.353 0.000 1.045 59 F HN 0.201 nan 8.300 nan 0.000 0.516 60 R N -0.185 120.224 120.500 -0.152 0.000 2.075 60 R HA -0.238 4.102 4.340 -0.000 0.000 0.230 60 R C 2.257 178.567 176.300 0.017 0.000 1.140 60 R CA 1.927 57.989 56.100 -0.062 0.000 0.928 60 R CB -0.888 29.441 30.300 0.049 0.000 0.834 60 R HN 0.233 nan 8.270 nan 0.000 0.429 61 Y N 1.758 122.004 120.300 -0.090 0.000 2.002 61 Y HA -0.361 4.189 4.550 -0.000 0.000 0.268 61 Y C 1.869 177.748 175.900 -0.035 0.000 1.177 61 Y CA 2.231 60.296 58.100 -0.059 0.000 1.111 61 Y CB -0.346 38.073 38.460 -0.069 0.000 0.952 61 Y HN 0.039 nan 8.280 nan 0.000 0.491 62 K N -0.961 119.656 120.400 0.362 0.000 2.103 62 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 62 K C 1.964 178.658 176.600 0.156 0.000 1.048 62 K CA 2.083 58.533 56.287 0.271 0.000 0.930 62 K CB -0.530 32.095 32.500 0.209 0.000 0.716 62 K HN 0.626 nan 8.250 nan 0.000 0.444 63 T N -0.781 113.791 114.554 0.029 0.000 2.985 63 T HA -0.021 4.329 4.350 -0.000 0.000 0.266 63 T C 1.639 176.362 174.700 0.038 0.000 1.076 63 T CA 0.788 62.857 62.100 -0.052 0.000 1.135 63 T CB -0.108 68.588 68.868 -0.287 0.000 0.890 63 T HN 0.032 nan 8.240 nan 0.000 0.480 64 N N 1.698 120.412 118.700 0.023 0.000 2.106 64 N HA 0.113 4.853 4.740 -0.000 0.000 0.188 64 N C 1.906 177.432 175.510 0.028 0.000 1.029 64 N CA 0.952 54.009 53.050 0.012 0.000 0.848 64 N CB -0.588 37.879 38.487 -0.033 0.000 1.007 64 N HN 0.361 nan 8.380 nan 0.000 0.423 65 L N -0.293 120.945 121.223 0.026 0.000 2.042 65 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 65 L C 2.273 179.197 176.870 0.089 0.000 1.076 65 L CA 1.253 56.109 54.840 0.026 0.000 0.749 65 L CB -0.636 41.444 42.059 0.035 0.000 0.893 65 L HN 0.181 nan 8.230 nan 0.000 0.432 66 Y N 1.164 121.470 120.300 0.009 0.000 2.081 66 Y HA -0.377 4.173 4.550 -0.000 0.000 0.280 66 Y C 2.798 178.698 175.900 -0.001 0.000 1.163 66 Y CA 2.106 60.214 58.100 0.013 0.000 1.135 66 Y CB -0.186 38.289 38.460 0.025 0.000 0.970 66 Y HN -0.013 nan 8.280 nan 0.000 0.498 67 K N -0.016 120.504 120.400 0.201 0.000 2.063 67 K HA -0.204 4.116 4.320 -0.000 0.000 0.208 67 K C 2.004 178.595 176.600 -0.015 0.000 1.048 67 K CA 1.871 58.210 56.287 0.086 0.000 0.928 67 K CB -0.340 32.215 32.500 0.092 0.000 0.713 67 K HN 0.432 nan 8.250 nan 0.000 0.442 68 L N 0.452 121.666 121.223 -0.016 0.000 2.005 68 L HA -0.184 4.156 4.340 -0.000 0.000 0.207 68 L C 2.383 179.214 176.870 -0.065 0.000 1.072 68 L CA 1.396 56.214 54.840 -0.037 0.000 0.744 68 L CB -0.441 41.597 42.059 -0.035 0.000 0.895 68 L HN 0.126 nan 8.230 nan 0.000 0.433 69 K N 0.060 120.411 120.400 -0.082 0.000 2.097 69 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 69 K C 1.714 178.217 176.600 -0.161 0.000 1.049 69 K CA 1.321 57.543 56.287 -0.108 0.000 0.933 69 K CB 0.002 32.441 32.500 -0.103 0.000 0.717 69 K HN 0.421 nan 8.250 nan 0.000 0.442 70 E N 0.156 120.204 120.200 -0.253 0.000 2.476 70 E HA 0.000 4.350 4.350 -0.000 0.000 0.199 70 E C -0.442 176.066 176.600 -0.154 0.000 1.021 70 E CA 0.023 56.261 56.400 -0.270 0.000 0.907 70 E CB 0.577 29.957 29.700 -0.535 0.000 0.974 70 E HN 0.230 nan 8.360 nan 0.000 0.489 71 E N 0.895 121.031 120.200 -0.105 0.000 2.476 71 E HA -0.241 4.109 4.350 -0.000 0.000 0.251 71 E C -0.205 176.377 176.600 -0.031 0.000 1.130 71 E CA 0.738 57.106 56.400 -0.053 0.000 0.736 71 E CB -1.346 28.326 29.700 -0.047 0.000 1.298 71 E HN 0.377 nan 8.360 nan 0.000 0.400 72 R N -2.015 118.478 120.500 -0.011 0.000 2.664 72 R HA 0.725 5.065 4.340 -0.000 0.000 0.266 72 R C -1.169 175.205 176.300 0.122 0.000 1.046 72 R CA -0.423 55.699 56.100 0.035 0.000 0.885 72 R CB 1.031 31.349 30.300 0.031 0.000 1.254 72 R HN 0.050 nan 8.270 nan 0.000 0.465 73 A N 3.106 125.997 122.820 0.118 0.000 2.401 73 A HA 0.348 4.668 4.320 -0.000 0.000 0.259 73 A C 0.272 178.002 177.584 0.244 0.000 1.103 73 A CA -0.703 51.435 52.037 0.169 0.000 0.789 73 A CB 0.210 19.280 19.000 0.118 0.000 1.035 73 A HN 0.774 nan 8.150 nan 0.000 0.491 74 I N 1.433 122.102 120.570 0.165 0.000 2.815 74 I HA 0.023 4.193 4.170 -0.000 0.000 0.291 74 I C 0.172 176.287 176.117 -0.003 0.000 1.209 74 I CA 0.430 61.676 61.300 -0.090 0.000 1.431 74 I CB 0.446 38.096 38.000 -0.583 0.000 1.351 74 I HN 0.611 nan 8.210 nan 0.000 0.585 75 E N 7.756 127.952 120.200 -0.007 0.000 2.222 75 E HA 0.286 4.636 4.350 -0.000 0.000 0.272 75 E C -1.968 174.565 176.600 -0.112 0.000 0.982 75 E CA -1.833 54.562 56.400 -0.009 0.000 0.842 75 E CB 1.071 30.789 29.700 0.030 0.000 1.144 75 E HN 0.408 nan 8.360 nan 0.000 0.397 76 P HA -0.190 nan 4.420 nan 0.000 0.210 76 P C 0.817 177.884 177.300 -0.387 0.000 1.185 76 P CA 1.448 64.426 63.100 -0.203 0.000 0.924 76 P CB 0.306 31.855 31.700 -0.252 0.000 0.786 77 E N -1.152 118.613 120.200 -0.726 0.000 2.197 77 E HA -0.205 4.145 4.350 -0.000 0.000 0.205 77 E C 1.913 178.366 176.600 -0.244 0.000 1.029 77 E CA 2.249 58.262 56.400 -0.646 0.000 0.828 77 E CB -1.024 28.425 29.700 -0.418 0.000 0.737 77 E HN 0.292 nan 8.360 nan 0.000 0.464 78 T N -0.136 114.328 114.554 -0.150 0.000 2.770 78 T HA -0.079 4.271 4.350 -0.000 0.000 0.258 78 T C 1.434 176.113 174.700 -0.036 0.000 1.039 78 T CA 0.863 62.925 62.100 -0.062 0.000 1.143 78 T CB -0.471 68.376 68.868 -0.034 0.000 0.866 78 T HN 0.133 nan 8.240 nan 0.000 0.428 79 F N 2.461 122.283 119.950 -0.214 0.000 2.087 79 F HA -0.218 4.309 4.527 -0.000 0.000 0.299 79 F C 2.424 178.141 175.800 -0.139 0.000 1.100 79 F CA 1.476 59.340 58.000 -0.227 0.000 1.226 79 F CB -1.226 37.645 39.000 -0.215 0.000 0.983 79 F HN 0.096 nan 8.300 nan 0.000 0.479 80 T N 0.625 115.120 114.554 -0.099 0.000 2.607 80 T HA -0.269 4.081 4.350 -0.000 0.000 0.267 80 T C 1.894 176.578 174.700 -0.027 0.000 1.049 80 T CA 1.850 63.949 62.100 -0.001 0.000 1.162 80 T CB -0.358 68.613 68.868 0.172 0.000 0.863 80 T HN 0.301 nan 8.240 nan 0.000 0.424 81 Q N 0.320 120.103 119.800 -0.028 0.000 2.197 81 Q HA -0.087 4.253 4.340 -0.000 0.000 0.207 81 Q C 2.383 178.341 176.000 -0.070 0.000 0.984 81 Q CA 0.976 56.769 55.803 -0.018 0.000 0.869 81 Q CB -0.663 28.066 28.738 -0.014 0.000 0.906 81 Q HN 0.405 nan 8.270 nan 0.000 0.426 82 L N 0.024 121.150 121.223 -0.162 0.000 2.027 82 L HA -0.123 4.217 4.340 -0.000 0.000 0.206 82 L C 2.213 178.939 176.870 -0.239 0.000 1.074 82 L CA 1.389 56.124 54.840 -0.175 0.000 0.745 82 L CB -0.740 41.196 42.059 -0.205 0.000 0.898 82 L HN -0.065 nan 8.230 nan 0.000 0.433 83 V N -0.816 118.767 119.914 -0.553 0.000 2.287 83 V HA -0.300 3.820 4.120 -0.000 0.000 0.248 83 V C 2.777 178.722 176.094 -0.248 0.000 1.053 83 V CA 1.893 63.849 62.300 -0.572 0.000 1.027 83 V CB -1.134 30.091 31.823 -0.997 0.000 0.646 83 V HN 0.661 nan 8.190 nan 0.000 0.447 84 S N 0.859 116.487 115.700 -0.120 0.000 2.359 84 S HA -0.249 4.221 4.470 -0.000 0.000 0.222 84 S C 2.310 176.932 174.600 0.038 0.000 1.038 84 S CA 2.464 60.686 58.200 0.037 0.000 1.051 84 S CB -0.523 62.765 63.200 0.147 0.000 0.944 84 S HN 0.827 nan 8.310 nan 0.000 0.433 85 S N 0.774 116.484 115.700 0.016 0.000 2.382 85 S HA -0.050 4.420 4.470 -0.000 0.000 0.228 85 S C 2.021 176.659 174.600 0.063 0.000 1.027 85 S CA 1.477 59.697 58.200 0.033 0.000 0.991 85 S CB -0.876 62.330 63.200 0.011 0.000 0.823 85 S HN 0.507 nan 8.310 nan 0.000 0.469 86 S N 1.855 117.591 115.700 0.060 0.000 2.423 86 S HA 0.185 4.655 4.470 -0.000 0.000 0.231 86 S C 1.690 176.339 174.600 0.081 0.000 1.014 86 S CA 0.955 59.205 58.200 0.083 0.000 0.965 86 S CB -0.417 62.885 63.200 0.170 0.000 0.785 86 S HN 0.451 nan 8.310 nan 0.000 0.495 87 L N -0.945 120.320 121.223 0.070 0.000 2.145 87 L HA 0.088 4.428 4.340 -0.000 0.000 0.201 87 L C 2.155 179.019 176.870 -0.009 0.000 1.075 87 L CA 1.005 55.872 54.840 0.045 0.000 0.773 87 L CB -0.575 41.494 42.059 0.017 0.000 0.936 87 L HN 0.246 nan 8.230 nan 0.000 0.451 88 Y N 1.190 121.441 120.300 -0.081 0.000 2.384 88 Y HA -0.280 4.270 4.550 -0.000 0.000 0.289 88 Y C 2.505 178.317 175.900 -0.147 0.000 1.152 88 Y CA 1.468 59.495 58.100 -0.121 0.000 1.258 88 Y CB -0.026 38.381 38.460 -0.088 0.000 0.979 88 Y HN 0.232 nan 8.280 nan 0.000 0.549 89 E N -0.144 120.072 120.200 0.025 0.000 2.265 89 E HA -0.176 4.174 4.350 -0.000 0.000 0.196 89 E C 0.849 177.353 176.600 -0.160 0.000 0.996 89 E CA 0.594 56.978 56.400 -0.028 0.000 0.832 89 E CB 0.150 29.845 29.700 -0.009 0.000 0.756 89 E HN 0.191 nan 8.360 nan 0.000 0.491 90 R N 0.188 120.536 120.500 -0.254 0.000 2.767 90 R HA 0.108 4.448 4.340 -0.000 0.000 0.377 90 R C 1.088 177.132 176.300 -0.428 0.000 1.151 90 R CA -0.134 55.764 56.100 -0.335 0.000 1.046 90 R CB 0.254 30.278 30.300 -0.460 0.000 1.404 90 R HN 0.015 nan 8.270 nan 0.000 0.580 91 R N 0.364 120.492 120.500 -0.621 0.000 2.174 91 R HA -0.114 4.226 4.340 -0.000 0.000 0.253 91 R C 0.448 176.300 176.300 -0.746 0.000 1.165 91 R CA 1.769 57.336 56.100 -0.888 0.000 0.984 91 R CB -0.378 29.017 30.300 -1.508 0.000 0.873 91 R HN 0.194 nan 8.270 nan 0.000 0.456 92 F N -1.199 118.603 119.950 -0.246 0.000 2.837 92 F HA 0.414 4.941 4.527 -0.000 0.000 0.298 92 F C 0.568 176.272 175.800 -0.160 0.000 1.161 92 F CA 0.027 57.924 58.000 -0.172 0.000 1.353 92 F CB 1.317 40.239 39.000 -0.130 0.000 0.951 92 F HN 0.196 nan 8.300 nan 0.000 0.508 93 G N 1.847 110.584 108.800 -0.105 0.000 4.024 93 G HA2 0.064 4.024 3.960 -0.000 0.000 0.237 93 G HA3 0.064 4.024 3.960 -0.000 0.000 0.237 93 G C -2.870 171.823 174.900 -0.344 0.000 3.869 93 G CA -0.678 44.333 45.100 -0.150 0.000 0.560 93 G HN -0.079 nan 8.290 nan 0.000 0.230 94 P HA 0.217 nan 4.420 nan 0.000 0.272 94 P C -0.759 176.120 177.300 -0.702 0.000 1.240 94 P CA -0.165 62.595 63.100 -0.566 0.000 0.791 94 P CB 1.150 32.564 31.700 -0.476 0.000 0.978 95 Y N -0.144 119.908 120.300 -0.414 0.000 2.365 95 Y HA 0.214 4.764 4.550 -0.000 0.000 0.340 95 Y C 0.710 176.401 175.900 -0.348 0.000 1.016 95 Y CA -0.764 57.155 58.100 -0.302 0.000 1.196 95 Y CB 0.237 38.602 38.460 -0.159 0.000 1.167 95 Y HN 0.152 nan 8.280 nan 0.000 0.509 96 F N 4.543 124.589 119.950 0.160 0.000 2.679 96 F HA 0.266 4.793 4.527 -0.000 0.000 0.351 96 F C 0.421 176.285 175.800 0.107 0.000 1.279 96 F CA -0.414 57.648 58.000 0.104 0.000 1.227 96 F CB -0.621 38.425 39.000 0.076 0.000 1.623 96 F HN 0.197 nan 8.300 nan 0.000 0.666 97 V N -1.086 118.941 119.914 0.187 0.000 3.105 97 V HA 1.040 5.160 4.120 -0.000 0.000 0.311 97 V C -0.102 176.080 176.094 0.147 0.000 1.287 97 V CA -0.967 61.433 62.300 0.166 0.000 1.066 97 V CB 1.774 33.677 31.823 0.132 0.000 1.105 97 V HN 0.323 nan 8.190 nan 0.000 0.462 98 G N 0.688 109.579 108.800 0.151 0.000 3.829 98 G HA2 0.616 4.576 3.960 -0.000 0.000 0.289 98 G HA3 0.616 4.576 3.960 -0.000 0.000 0.289 98 G C -3.057 171.964 174.900 0.201 0.000 1.274 98 G CA -1.025 44.177 45.100 0.170 0.000 0.698 98 G HN 0.642 nan 8.290 nan 0.000 0.488 99 P HA 0.338 nan 4.420 nan 0.000 0.268 99 P C -0.183 177.388 177.300 0.452 0.000 1.208 99 P CA -0.124 63.118 63.100 0.238 0.000 0.777 99 P CB 1.598 33.261 31.700 -0.060 0.000 0.875 100 V N 2.346 122.484 119.914 0.373 0.000 2.888 100 V HA 0.407 4.527 4.120 -0.000 0.000 0.309 100 V C -0.287 175.989 176.094 0.303 0.000 1.114 100 V CA -0.614 61.861 62.300 0.291 0.000 0.940 100 V CB 2.570 34.482 31.823 0.148 0.000 1.021 100 V HN 0.193 nan 8.190 nan 0.000 0.426 101 V N 2.460 122.524 119.914 0.250 0.000 2.735 101 V HA 0.991 5.111 4.120 -0.000 0.000 0.310 101 V C -0.086 176.137 176.094 0.215 0.000 1.061 101 V CA -0.296 62.182 62.300 0.297 0.000 0.913 101 V CB 1.928 33.987 31.823 0.394 0.000 1.005 101 V HN 1.165 nan 8.190 nan 0.000 0.428 102 A N 2.428 125.401 122.820 0.254 0.000 2.547 102 A HA 1.034 5.354 4.320 -0.000 0.000 0.297 102 A C -0.249 177.483 177.584 0.247 0.000 1.056 102 A CA 0.107 52.264 52.037 0.199 0.000 0.688 102 A CB 2.034 21.089 19.000 0.093 0.000 1.282 102 A HN 1.818 nan 8.150 nan 0.000 0.400 103 G N -0.277 108.656 108.800 0.222 0.000 2.323 103 G HA2 0.560 4.520 3.960 -0.000 0.000 0.291 103 G HA3 0.560 4.520 3.960 -0.000 0.000 0.291 103 G C -1.486 173.522 174.900 0.180 0.000 1.278 103 G CA 0.016 45.230 45.100 0.190 0.000 0.860 103 G HN 1.108 nan 8.290 nan 0.000 0.504 104 I N -0.621 120.045 120.570 0.159 0.000 3.343 104 I HA 0.501 4.671 4.170 -0.000 0.000 0.315 104 I C 1.773 178.007 176.117 0.194 0.000 1.153 104 I CA -0.051 61.354 61.300 0.175 0.000 0.952 104 I CB 1.960 40.060 38.000 0.168 0.000 1.287 104 I HN 1.532 nan 8.210 nan 0.000 0.472 105 S N 1.292 117.015 115.700 0.037 0.000 2.354 105 S HA -0.360 4.110 4.470 -0.000 0.000 0.233 105 S C 1.558 176.186 174.600 0.047 0.000 1.328 105 S CA 2.178 60.401 58.200 0.039 0.000 1.749 105 S CB -2.028 61.195 63.200 0.038 0.000 2.406 105 S HN 2.522 nan 8.310 nan 0.000 0.684 106 G N 1.645 110.480 108.800 0.060 0.000 2.234 106 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.260 106 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.260 106 G C -0.081 174.865 174.900 0.078 0.000 0.987 106 G CA 1.144 46.284 45.100 0.066 0.000 0.625 106 G HN 1.638 nan 8.290 nan 0.000 0.532 107 K N 1.232 121.682 120.400 0.083 0.000 2.368 107 K HA 0.503 4.823 4.320 -0.000 0.000 0.282 107 K C -2.568 174.112 176.600 0.133 0.000 1.035 107 K CA -1.386 54.959 56.287 0.097 0.000 0.973 107 K CB 1.040 33.597 32.500 0.095 0.000 0.957 107 K HN 0.095 nan 8.250 nan 0.000 0.474 108 P HA 0.058 nan 4.420 nan 0.000 0.269 108 P C -1.358 176.073 177.300 0.218 0.000 1.215 108 P CA -0.112 63.078 63.100 0.150 0.000 0.780 108 P CB 0.265 32.028 31.700 0.105 0.000 0.898 109 F N 3.137 123.110 119.950 0.037 0.000 2.591 109 F HA 0.669 5.196 4.527 -0.000 0.000 0.309 109 F C -1.248 174.563 175.800 0.019 0.000 1.098 109 F CA -0.810 57.204 58.000 0.023 0.000 0.937 109 F CB 1.222 40.238 39.000 0.026 0.000 1.250 109 F HN 0.228 nan 8.300 nan 0.000 0.447 110 I N 2.396 122.544 120.570 -0.702 0.000 2.827 110 I HA 1.000 5.170 4.170 -0.000 0.000 0.298 110 I C -1.704 173.941 176.117 -0.787 0.000 1.235 110 I CA -0.883 60.135 61.300 -0.469 0.000 1.021 110 I CB 1.940 39.797 38.000 -0.238 0.000 1.259 110 I HN 0.866 nan 8.210 nan 0.000 0.427 111 A N 2.698 125.248 122.820 -0.450 0.000 2.608 111 A HA 0.949 5.269 4.320 -0.000 0.000 0.292 111 A C -0.844 176.465 177.584 -0.458 0.000 1.066 111 A CA -0.113 51.635 52.037 -0.481 0.000 0.676 111 A CB 1.378 20.098 19.000 -0.466 0.000 1.277 111 A HN 1.391 nan 8.150 nan 0.000 0.413 112 G N -0.776 107.680 108.800 -0.573 0.000 2.733 112 G HA2 0.861 4.821 3.960 -0.000 0.000 0.288 112 G HA3 0.861 4.821 3.960 -0.000 0.000 0.288 112 G C -1.178 173.334 174.900 -0.648 0.000 1.373 112 G CA -0.704 44.124 45.100 -0.453 0.000 0.895 112 G HN 0.915 nan 8.290 nan 0.000 0.479 113 F N -0.490 119.474 119.950 0.024 0.000 2.645 113 F HA 0.468 4.995 4.527 -0.000 0.000 0.310 113 F C -0.460 175.370 175.800 0.050 0.000 1.102 113 F CA -1.349 56.670 58.000 0.032 0.000 0.952 113 F CB 2.053 41.071 39.000 0.030 0.000 1.326 113 F HN 0.587 nan 8.300 nan 0.000 0.456 114 D N 0.765 121.316 120.400 0.252 0.000 2.466 114 D HA 0.199 4.839 4.640 -0.000 0.000 0.262 114 D C 1.159 177.546 176.300 0.145 0.000 1.177 114 D CA -0.796 53.305 54.000 0.168 0.000 1.035 114 D CB 0.581 41.453 40.800 0.121 0.000 1.105 114 D HN 0.741 nan 8.370 nan 0.000 0.551 115 L N -1.514 119.770 121.223 0.101 0.000 2.447 115 L HA -0.011 4.329 4.340 -0.000 0.000 0.225 115 L C 1.180 178.049 176.870 -0.003 0.000 1.148 115 L CA 1.269 56.138 54.840 0.049 0.000 0.808 115 L CB -0.852 41.224 42.059 0.027 0.000 0.928 115 L HN 0.556 nan 8.230 nan 0.000 0.448 116 I N -3.818 116.762 120.570 0.017 0.000 3.856 116 I HA 0.636 4.806 4.170 -0.000 0.000 0.330 116 I C 1.001 177.172 176.117 0.090 0.000 1.546 116 I CA 0.112 61.401 61.300 -0.019 0.000 1.132 116 I CB 0.478 38.409 38.000 -0.116 0.000 1.157 116 I HN 0.212 nan 8.210 nan 0.000 0.440 117 G N 1.002 109.882 108.800 0.133 0.000 2.307 117 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.210 117 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.210 117 G C 0.462 175.497 174.900 0.225 0.000 1.005 117 G CA -0.090 45.128 45.100 0.197 0.000 0.634 117 G HN 0.506 nan 8.290 nan 0.000 0.496 118 C N 3.171 122.574 119.300 0.172 0.000 2.409 118 C HA 0.403 4.863 4.460 -0.000 0.000 0.398 118 C C 1.316 176.373 174.990 0.111 0.000 1.507 118 C CA -0.243 58.845 59.018 0.116 0.000 1.460 118 C CB -1.811 25.978 27.740 0.082 0.000 2.472 118 C HN 0.349 nan 8.230 nan 0.000 0.614 119 I N 6.473 127.071 120.570 0.046 0.000 2.416 119 I HA 0.183 4.353 4.170 -0.000 0.000 0.288 119 I C 0.362 176.397 176.117 -0.138 0.000 1.051 119 I CA 0.334 61.581 61.300 -0.088 0.000 1.375 119 I CB 0.528 38.485 38.000 -0.072 0.000 1.407 119 I HN 0.603 nan 8.210 nan 0.000 0.516 120 D N 7.667 127.926 120.400 -0.235 0.000 2.485 120 D HA 0.129 4.769 4.640 -0.000 0.000 0.221 120 D C -0.237 175.915 176.300 -0.247 0.000 1.112 120 D CA -0.203 53.686 54.000 -0.185 0.000 0.911 120 D CB 0.583 41.298 40.800 -0.142 0.000 1.019 120 D HN 0.555 nan 8.370 nan 0.000 0.516 121 E N 2.052 122.132 120.200 -0.200 0.000 2.283 121 E HA 0.255 4.605 4.350 -0.000 0.000 0.267 121 E C 0.505 176.972 176.600 -0.220 0.000 1.045 121 E CA -0.453 55.811 56.400 -0.226 0.000 0.884 121 E CB 0.990 30.605 29.700 -0.142 0.000 1.106 121 E HN 0.397 nan 8.360 nan 0.000 0.408 122 K N 0.804 121.081 120.400 -0.205 0.000 2.477 122 K HA 0.123 4.443 4.320 -0.000 0.000 0.208 122 K C 0.021 176.547 176.600 -0.123 0.000 1.117 122 K CA 0.086 56.288 56.287 -0.142 0.000 1.039 122 K CB 0.559 33.023 32.500 -0.061 0.000 0.937 122 K HN 0.363 nan 8.250 nan 0.000 0.570 123 D N 0.844 121.092 120.400 -0.253 0.000 2.995 123 D HA 0.119 4.759 4.640 -0.000 0.000 0.289 123 D C 0.355 176.447 176.300 -0.348 0.000 1.116 123 D CA 0.435 54.220 54.000 -0.358 0.000 0.994 123 D CB -0.096 40.398 40.800 -0.510 0.000 1.209 123 D HN 0.272 nan 8.370 nan 0.000 0.458 124 F N -1.241 118.482 119.950 -0.378 0.000 2.693 124 F HA 0.658 5.185 4.527 -0.000 0.000 0.309 124 F C -1.668 174.022 175.800 -0.185 0.000 1.129 124 F CA -1.513 56.320 58.000 -0.279 0.000 0.948 124 F CB 1.403 40.212 39.000 -0.318 0.000 1.315 124 F HN -0.242 nan 8.300 nan 0.000 0.447 125 I N 3.045 123.625 120.570 0.016 0.000 2.730 125 I HA 0.731 4.901 4.170 -0.000 0.000 0.298 125 I C -0.733 175.353 176.117 -0.051 0.000 1.089 125 I CA -0.935 60.326 61.300 -0.064 0.000 1.041 125 I CB 2.018 39.955 38.000 -0.105 0.000 1.235 125 I HN 0.828 nan 8.210 nan 0.000 0.423 126 V N 1.472 121.283 119.914 -0.173 0.000 3.078 126 V HA 0.968 5.088 4.120 -0.000 0.000 0.311 126 V C -0.672 175.321 176.094 -0.168 0.000 1.138 126 V CA -0.543 61.616 62.300 -0.235 0.000 1.007 126 V CB 2.071 33.585 31.823 -0.515 0.000 1.045 126 V HN 0.871 nan 8.190 nan 0.000 0.432 127 S N 0.359 116.003 115.700 -0.094 0.000 2.578 127 S HA 0.900 5.370 4.470 -0.000 0.000 0.272 127 S C -0.341 174.265 174.600 0.009 0.000 1.145 127 S CA 0.829 59.023 58.200 -0.010 0.000 0.835 127 S CB 1.157 64.388 63.200 0.052 0.000 1.104 127 S HN 3.073 nan 8.310 nan 0.000 0.458 128 G N 1.259 110.084 108.800 0.040 0.000 2.384 128 G HA2 0.035 3.995 3.960 -0.000 0.000 0.668 128 G HA3 0.035 3.995 3.960 -0.000 0.000 0.668 128 G C 0.566 175.488 174.900 0.037 0.000 1.280 128 G CA 0.748 45.874 45.100 0.043 0.000 0.992 128 G HN 1.664 nan 8.290 nan 0.000 0.512 129 T N -1.757 112.814 114.554 0.028 0.000 2.881 129 T HA 0.273 4.623 4.350 -0.000 0.000 0.270 129 T C 1.864 176.576 174.700 0.019 0.000 1.068 129 T CA 2.162 64.275 62.100 0.021 0.000 1.131 129 T CB 0.002 68.872 68.868 0.004 0.000 0.871 129 T HN 2.036 nan 8.240 nan 0.000 0.479 130 A N 1.550 124.377 122.820 0.011 0.000 2.833 130 A HA 0.563 4.883 4.320 -0.000 0.000 0.293 130 A C 2.046 179.633 177.584 0.004 0.000 1.338 130 A CA 0.124 52.166 52.037 0.008 0.000 0.959 130 A CB -0.502 18.495 19.000 -0.004 0.000 1.094 130 A HN 0.522 nan 8.150 nan 0.000 0.569 131 S N 0.511 116.224 115.700 0.023 0.000 2.343 131 S HA -0.213 4.257 4.470 -0.000 0.000 0.219 131 S C 1.351 176.019 174.600 0.113 0.000 1.033 131 S CA 1.546 59.753 58.200 0.011 0.000 1.014 131 S CB -0.532 62.720 63.200 0.086 0.000 0.915 131 S HN 0.520 nan 8.310 nan 0.000 0.435 132 D N 1.834 122.345 120.400 0.185 0.000 2.154 132 D HA -0.160 4.480 4.640 -0.000 0.000 0.190 132 D C 2.254 178.654 176.300 0.166 0.000 1.003 132 D CA 1.849 55.980 54.000 0.218 0.000 0.849 132 D CB -0.652 40.221 40.800 0.122 0.000 0.942 132 D HN 0.466 nan 8.370 nan 0.000 0.446 133 Q N 0.134 119.983 119.800 0.082 0.000 1.985 133 Q HA -0.099 4.241 4.340 -0.000 0.000 0.207 133 Q C 2.523 178.539 176.000 0.027 0.000 0.996 133 Q CA 0.908 56.738 55.803 0.044 0.000 0.851 133 Q CB -0.514 28.233 28.738 0.015 0.000 0.921 133 Q HN 0.305 nan 8.270 nan 0.000 0.418 134 L N -0.712 120.497 121.223 -0.024 0.000 2.021 134 L HA -0.256 4.084 4.340 -0.000 0.000 0.215 134 L C 2.236 179.052 176.870 -0.089 0.000 1.074 134 L CA 1.284 56.065 54.840 -0.098 0.000 0.760 134 L CB -0.526 41.429 42.059 -0.173 0.000 0.889 134 L HN 0.228 nan 8.230 nan 0.000 0.433 135 F N 0.289 120.256 119.950 0.028 0.000 2.091 135 F HA -0.204 4.323 4.527 -0.000 0.000 0.299 135 F C 2.479 178.274 175.800 -0.009 0.000 1.103 135 F CA 1.537 59.578 58.000 0.069 0.000 1.228 135 F CB -1.366 37.694 39.000 0.100 0.000 0.984 135 F HN 0.049 nan 8.300 nan 0.000 0.477 136 G N -0.213 108.705 108.800 0.196 0.000 2.514 136 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.217 136 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.217 136 G C 1.683 176.585 174.900 0.004 0.000 1.198 136 G CA 1.186 46.338 45.100 0.087 0.000 0.780 136 G HN 0.100 nan 8.290 nan 0.000 0.565 137 M N 0.466 120.046 119.600 -0.034 0.000 2.073 137 M HA -0.123 4.357 4.480 -0.000 0.000 0.258 137 M C 2.831 179.039 176.300 -0.153 0.000 1.070 137 M CA 1.033 56.285 55.300 -0.080 0.000 1.103 137 M CB -1.784 30.765 32.600 -0.084 0.000 1.321 137 M HN 0.349 nan 8.290 nan 0.000 0.405 138 C N -0.039 119.090 119.300 -0.285 0.000 2.418 138 C HA -0.158 4.302 4.460 -0.000 0.000 0.280 138 C C 2.633 177.291 174.990 -0.554 0.000 1.223 138 C CA 1.177 59.835 59.018 -0.600 0.000 1.736 138 C CB -1.265 25.712 27.740 -1.271 0.000 2.056 138 C HN 0.555 nan 8.230 nan 0.000 0.459 139 E N 1.170 121.120 120.200 -0.416 0.000 2.233 139 E HA -0.173 4.177 4.350 -0.000 0.000 0.199 139 E C 2.129 178.733 176.600 0.006 0.000 1.004 139 E CA 1.749 58.120 56.400 -0.047 0.000 0.819 139 E CB -0.140 29.653 29.700 0.156 0.000 0.738 139 E HN 0.608 nan 8.360 nan 0.000 0.478 140 S N -0.992 114.689 115.700 -0.033 0.000 2.355 140 S HA 0.067 4.537 4.470 -0.000 0.000 0.216 140 S C 1.766 176.364 174.600 -0.004 0.000 1.037 140 S CA 0.719 58.916 58.200 -0.004 0.000 0.955 140 S CB -0.141 63.052 63.200 -0.012 0.000 0.877 140 S HN 0.228 nan 8.310 nan 0.000 0.488 141 L N 0.137 121.341 121.223 -0.033 0.000 2.275 141 L HA 0.050 4.390 4.340 -0.000 0.000 0.215 141 L C 0.884 177.754 176.870 0.001 0.000 1.119 141 L CA 0.495 55.318 54.840 -0.028 0.000 0.790 141 L CB -0.501 41.527 42.059 -0.052 0.000 0.919 141 L HN 0.275 nan 8.230 nan 0.000 0.443 142 Y N 2.490 122.723 120.300 -0.111 0.000 2.497 142 Y HA 0.156 4.706 4.550 -0.000 0.000 0.334 142 Y C 0.505 176.402 175.900 -0.005 0.000 1.199 142 Y CA -0.723 57.339 58.100 -0.062 0.000 1.425 142 Y CB 0.403 38.821 38.460 -0.069 0.000 1.291 142 Y HN 0.197 nan 8.280 nan 0.000 0.562 143 E N 6.066 125.810 120.200 -0.761 0.000 2.335 143 E HA 0.444 4.794 4.350 -0.000 0.000 0.280 143 E C -3.171 172.986 176.600 -0.738 0.000 0.918 143 E CA -2.435 53.666 56.400 -0.498 0.000 0.765 143 E CB 1.870 31.432 29.700 -0.229 0.000 1.218 143 E HN 0.280 nan 8.360 nan 0.000 0.425 144 P HA 0.026 nan 4.420 nan 0.000 0.269 144 P C -0.872 176.342 177.300 -0.143 0.000 1.217 144 P CA 0.189 63.173 63.100 -0.192 0.000 0.783 144 P CB 0.154 31.849 31.700 -0.009 0.000 0.898 145 N N -0.820 117.843 118.700 -0.061 0.000 2.696 145 N HA -0.197 4.543 4.740 -0.000 0.000 0.256 145 N C -0.946 174.534 175.510 -0.050 0.000 1.031 145 N CA -0.154 52.878 53.050 -0.031 0.000 0.730 145 N CB -1.461 37.018 38.487 -0.014 0.000 0.894 145 N HN 0.298 nan 8.380 nan 0.000 0.544 146 L N 0.508 121.694 121.223 -0.062 0.000 2.312 146 L HA 0.266 4.606 4.340 -0.000 0.000 0.281 146 L C 0.976 177.841 176.870 -0.008 0.000 1.070 146 L CA -0.467 54.342 54.840 -0.052 0.000 0.805 146 L CB 0.788 42.800 42.059 -0.079 0.000 1.174 146 L HN 0.167 nan 8.230 nan 0.000 0.434 147 E N 3.675 123.873 120.200 -0.002 0.000 2.366 147 E HA 0.118 4.468 4.350 -0.000 0.000 0.266 147 E C -1.627 174.989 176.600 0.027 0.000 1.051 147 E CA -1.625 54.783 56.400 0.013 0.000 0.884 147 E CB 1.185 30.891 29.700 0.009 0.000 1.006 147 E HN 0.324 nan 8.360 nan 0.000 0.417 148 P HA -0.246 nan 4.420 nan 0.000 0.222 148 P C 0.682 178.019 177.300 0.060 0.000 1.157 148 P CA 1.712 64.833 63.100 0.034 0.000 0.905 148 P CB 0.330 32.037 31.700 0.012 0.000 0.792 149 E N -1.320 118.912 120.200 0.053 0.000 2.150 149 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 149 E C 1.633 178.311 176.600 0.129 0.000 0.985 149 E CA 1.145 57.597 56.400 0.088 0.000 0.814 149 E CB -0.568 29.166 29.700 0.056 0.000 0.752 149 E HN 0.363 nan 8.360 nan 0.000 0.466 150 D N -0.143 120.304 120.400 0.077 0.000 2.154 150 D HA -0.076 4.564 4.640 -0.000 0.000 0.211 150 D C 1.970 178.305 176.300 0.057 0.000 0.977 150 D CA 0.384 54.412 54.000 0.048 0.000 0.869 150 D CB -0.569 40.236 40.800 0.008 0.000 1.022 150 D HN 0.074 nan 8.370 nan 0.000 0.461 151 L N 0.843 122.103 121.223 0.061 0.000 2.151 151 L HA -0.224 4.116 4.340 -0.000 0.000 0.215 151 L C 2.082 179.028 176.870 0.127 0.000 1.084 151 L CA 1.317 56.200 54.840 0.072 0.000 0.764 151 L CB -0.497 41.611 42.059 0.081 0.000 0.891 151 L HN -0.065 nan 8.230 nan 0.000 0.435 152 F N 0.836 120.777 119.950 -0.015 0.000 2.046 152 F HA -0.225 4.302 4.527 -0.000 0.000 0.297 152 F C 2.339 178.125 175.800 -0.023 0.000 1.123 152 F CA 2.130 60.118 58.000 -0.021 0.000 1.199 152 F CB -0.784 38.203 39.000 -0.022 0.000 0.972 152 F HN 0.202 nan 8.300 nan 0.000 0.474 153 E N 0.252 120.270 120.200 -0.302 0.000 2.048 153 E HA -0.235 4.115 4.350 -0.000 0.000 0.202 153 E C 2.239 178.676 176.600 -0.271 0.000 1.021 153 E CA 2.165 58.307 56.400 -0.430 0.000 0.825 153 E CB -1.360 28.213 29.700 -0.211 0.000 0.756 153 E HN 0.408 nan 8.360 nan 0.000 0.454 154 T N 2.282 116.755 114.554 -0.135 0.000 2.565 154 T HA -0.223 4.127 4.350 -0.000 0.000 0.265 154 T C 2.039 176.689 174.700 -0.084 0.000 1.082 154 T CA 1.827 63.876 62.100 -0.085 0.000 1.173 154 T CB -0.580 68.268 68.868 -0.034 0.000 0.864 154 T HN 0.231 nan 8.240 nan 0.000 0.425 155 I N 0.403 120.947 120.570 -0.045 0.000 2.208 155 I HA -0.227 3.943 4.170 -0.000 0.000 0.245 155 I C 2.434 178.507 176.117 -0.073 0.000 1.097 155 I CA 1.431 62.713 61.300 -0.030 0.000 1.363 155 I CB -0.143 37.877 38.000 0.033 0.000 1.051 155 I HN 0.166 nan 8.210 nan 0.000 0.413 156 S N 0.420 116.032 115.700 -0.145 0.000 2.356 156 S HA -0.214 4.256 4.470 -0.000 0.000 0.223 156 S C 1.870 176.383 174.600 -0.145 0.000 1.032 156 S CA 1.209 59.301 58.200 -0.181 0.000 1.005 156 S CB -0.268 62.686 63.200 -0.411 0.000 0.867 156 S HN 0.513 nan 8.310 nan 0.000 0.449 157 Q N 1.051 120.757 119.800 -0.157 0.000 2.020 157 Q HA -0.022 4.318 4.340 -0.000 0.000 0.202 157 Q C 2.603 178.552 176.000 -0.086 0.000 0.982 157 Q CA 1.509 57.243 55.803 -0.114 0.000 0.838 157 Q CB -0.923 27.750 28.738 -0.110 0.000 0.899 157 Q HN 0.547 nan 8.270 nan 0.000 0.423 158 A N 1.178 123.945 122.820 -0.088 0.000 1.884 158 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 158 A C 2.203 179.745 177.584 -0.070 0.000 1.197 158 A CA 1.827 53.813 52.037 -0.085 0.000 0.637 158 A CB -0.950 17.989 19.000 -0.102 0.000 0.827 158 A HN 0.353 nan 8.150 nan 0.000 0.450 159 L N -1.301 119.884 121.223 -0.063 0.000 1.961 159 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 159 L C 2.307 179.155 176.870 -0.037 0.000 1.075 159 L CA 1.611 56.423 54.840 -0.046 0.000 0.749 159 L CB -0.445 41.591 42.059 -0.038 0.000 0.890 159 L HN 0.291 nan 8.230 nan 0.000 0.433 160 L N 0.735 121.934 121.223 -0.040 0.000 2.011 160 L HA -0.355 3.985 4.340 -0.000 0.000 0.225 160 L C 2.478 179.334 176.870 -0.023 0.000 1.084 160 L CA 2.050 56.873 54.840 -0.028 0.000 0.791 160 L CB -1.623 40.411 42.059 -0.041 0.000 0.898 160 L HN 0.484 nan 8.230 nan 0.000 0.440 161 N N -0.729 117.951 118.700 -0.033 0.000 2.120 161 N HA -0.116 4.624 4.740 -0.000 0.000 0.188 161 N C 1.745 177.243 175.510 -0.020 0.000 1.024 161 N CA 1.542 54.576 53.050 -0.026 0.000 0.852 161 N CB -0.367 38.100 38.487 -0.033 0.000 1.003 161 N HN 0.428 nan 8.380 nan 0.000 0.424 162 A N 0.967 123.771 122.820 -0.026 0.000 2.015 162 A HA 0.104 4.424 4.320 -0.000 0.000 0.219 162 A C 2.352 179.929 177.584 -0.012 0.000 1.163 162 A CA 1.609 53.634 52.037 -0.020 0.000 0.646 162 A CB -0.524 18.459 19.000 -0.030 0.000 0.806 162 A HN 0.327 nan 8.150 nan 0.000 0.448 163 A N 0.398 123.212 122.820 -0.010 0.000 1.873 163 A HA -0.137 4.183 4.320 -0.000 0.000 0.215 163 A C 1.632 179.218 177.584 0.002 0.000 1.186 163 A CA 1.669 53.705 52.037 -0.001 0.000 0.616 163 A CB -0.590 18.415 19.000 0.008 0.000 0.823 163 A HN 0.410 nan 8.150 nan 0.000 0.442 164 D N -0.492 119.911 120.400 0.004 0.000 2.311 164 D HA -0.102 4.538 4.640 -0.000 0.000 0.212 164 D C 1.498 177.799 176.300 0.002 0.000 0.972 164 D CA 0.694 54.698 54.000 0.007 0.000 0.887 164 D CB -0.154 40.650 40.800 0.007 0.000 0.915 164 D HN 0.195 nan 8.370 nan 0.000 0.497 165 R N 0.511 121.010 120.500 -0.001 0.000 2.427 165 R HA 0.098 4.438 4.340 -0.000 0.000 0.262 165 R C -0.315 175.983 176.300 -0.004 0.000 0.943 165 R CA -0.043 56.056 56.100 -0.002 0.000 1.081 165 R CB 0.349 30.649 30.300 0.000 0.000 1.166 165 R HN 0.055 nan 8.270 nan 0.000 0.534 166 D N -0.600 119.796 120.400 -0.008 0.000 2.549 166 D HA 0.316 4.955 4.640 -0.000 0.000 0.251 166 D C 0.609 176.893 176.300 -0.028 0.000 1.153 166 D CA -0.283 53.709 54.000 -0.014 0.000 0.861 166 D CB 1.850 42.643 40.800 -0.012 0.000 1.207 166 D HN -0.015 nan 8.370 nan 0.000 0.543 167 A N 4.028 126.826 122.820 -0.036 0.000 1.865 167 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 167 A C 2.062 179.591 177.584 -0.092 0.000 1.191 167 A CA 1.039 53.042 52.037 -0.057 0.000 0.623 167 A CB -0.587 18.381 19.000 -0.053 0.000 0.826 167 A HN 0.700 nan 8.150 nan 0.000 0.444 168 L N 0.159 121.331 121.223 -0.085 0.000 2.633 168 L HA -0.004 4.336 4.340 -0.000 0.000 0.235 168 L C 0.221 177.027 176.870 -0.107 0.000 1.163 168 L CA 0.064 54.839 54.840 -0.108 0.000 0.859 168 L CB -0.479 41.533 42.059 -0.078 0.000 0.973 168 L HN 0.241 nan 8.230 nan 0.000 0.451 169 S N -1.461 114.193 115.700 -0.076 0.000 2.671 169 S HA 0.870 5.340 4.470 -0.000 0.000 0.299 169 S C 0.281 174.870 174.600 -0.018 0.000 1.116 169 S CA -0.097 58.078 58.200 -0.041 0.000 0.912 169 S CB 2.438 65.630 63.200 -0.013 0.000 1.130 169 S HN 0.352 nan 8.310 nan 0.000 0.501 170 G N 0.193 109.016 108.800 0.038 0.000 2.395 170 G HA2 0.028 3.988 3.960 -0.000 0.000 0.201 170 G HA3 0.028 3.988 3.960 -0.000 0.000 0.201 170 G C -0.792 174.252 174.900 0.240 0.000 1.206 170 G CA 0.087 45.248 45.100 0.101 0.000 1.210 170 G HN 1.033 nan 8.290 nan 0.000 0.557 171 W N 0.150 121.459 121.300 0.016 0.000 3.207 171 W HA 0.151 4.811 4.660 -0.000 0.000 0.291 171 W C 1.184 177.724 176.519 0.035 0.000 1.105 171 W CA 2.742 60.101 57.345 0.024 0.000 0.612 171 W CB -1.474 28.002 29.460 0.026 0.000 2.140 171 W HN 2.571 nan 8.180 nan 0.000 1.420 172 G N -1.183 107.737 108.800 0.199 0.000 2.333 172 G HA2 0.630 4.590 3.960 -0.000 0.000 0.330 172 G HA3 0.630 4.590 3.960 -0.000 0.000 0.330 172 G C -1.220 173.729 174.900 0.083 0.000 1.465 172 G CA -0.132 45.040 45.100 0.120 0.000 0.996 172 G HN 1.331 nan 8.290 nan 0.000 0.655 173 A N -1.186 121.656 122.820 0.038 0.000 2.605 173 A HA 1.009 5.329 4.320 -0.000 0.000 0.294 173 A C -1.192 176.314 177.584 -0.130 0.000 1.062 173 A CA 0.048 52.068 52.037 -0.028 0.000 0.682 173 A CB 1.737 20.734 19.000 -0.006 0.000 1.278 173 A HN 2.356 nan 8.150 nan 0.000 0.410 174 V N 1.226 120.998 119.914 -0.237 0.000 2.925 174 V HA 0.842 4.962 4.120 -0.000 0.000 0.311 174 V C -1.527 174.372 176.094 -0.324 0.000 1.104 174 V CA -0.450 61.578 62.300 -0.453 0.000 0.954 174 V CB 2.005 33.365 31.823 -0.771 0.000 1.022 174 V HN 1.188 nan 8.190 nan 0.000 0.427 175 V N 6.381 126.090 119.914 -0.341 0.000 2.686 175 V HA 0.525 4.645 4.120 -0.000 0.000 0.306 175 V C -1.510 174.383 176.094 -0.336 0.000 1.065 175 V CA -0.608 61.574 62.300 -0.196 0.000 0.894 175 V CB 1.965 33.837 31.823 0.082 0.000 1.004 175 V HN 0.848 nan 8.190 nan 0.000 0.424 176 Y N 4.480 124.684 120.300 -0.160 0.000 2.331 176 Y HA 0.595 5.145 4.550 -0.000 0.000 0.338 176 Y C 0.134 175.889 175.900 -0.240 0.000 0.976 176 Y CA -0.905 57.045 58.100 -0.251 0.000 1.137 176 Y CB 1.458 39.668 38.460 -0.416 0.000 1.172 176 Y HN 0.355 nan 8.280 nan 0.000 0.478 177 I N 5.630 126.162 120.570 -0.063 0.000 2.359 177 I HA 0.396 4.566 4.170 -0.000 0.000 0.294 177 I C -0.133 175.928 176.117 -0.093 0.000 0.987 177 I CA -0.906 60.348 61.300 -0.078 0.000 1.225 177 I CB 1.117 39.053 38.000 -0.108 0.000 1.366 177 I HN 0.512 nan 8.210 nan 0.000 0.466 178 I N 5.820 126.339 120.570 -0.084 0.000 2.569 178 I HA 0.475 4.645 4.170 -0.000 0.000 0.296 178 I C -0.070 176.043 176.117 -0.006 0.000 1.028 178 I CA -0.694 60.563 61.300 -0.072 0.000 1.082 178 I CB 2.203 40.124 38.000 -0.131 0.000 1.264 178 I HN 0.500 nan 8.210 nan 0.000 0.429 182 D N 1.433 121.854 120.400 0.035 0.000 2.323 182 D HA -0.025 4.615 4.640 -0.000 0.000 0.218 182 D C 0.466 176.786 176.300 0.033 0.000 0.973 182 D CA 0.419 54.436 54.000 0.027 0.000 0.890 182 D CB 0.633 41.443 40.800 0.017 0.000 1.011 182 D HN 0.444 nan 8.370 nan 0.000 0.499 183 E N 0.187 120.406 120.200 0.032 0.000 2.320 183 E HA 0.594 4.944 4.350 -0.000 0.000 0.264 183 E C -1.204 175.413 176.600 0.028 0.000 0.923 183 E CA -1.107 55.310 56.400 0.028 0.000 0.796 183 E CB 2.841 32.550 29.700 0.014 0.000 1.262 183 E HN -0.139 nan 8.360 nan 0.000 0.428 184 V N 1.291 121.222 119.914 0.027 0.000 2.733 184 V HA 0.325 4.445 4.120 -0.000 0.000 0.306 184 V C -0.816 175.291 176.094 0.022 0.000 1.084 184 V CA -0.747 61.563 62.300 0.016 0.000 0.905 184 V CB 1.999 33.852 31.823 0.050 0.000 1.010 184 V HN 0.647 nan 8.190 nan 0.000 0.424 185 V N 3.064 122.976 119.914 -0.003 0.000 2.715 185 V HA 0.651 4.771 4.120 -0.000 0.000 0.310 185 V C -0.377 175.706 176.094 -0.019 0.000 1.054 185 V CA -1.040 61.248 62.300 -0.021 0.000 0.928 185 V CB 1.951 33.717 31.823 -0.094 0.000 1.007 185 V HN 0.852 nan 8.190 nan 0.000 0.437 186 K N 3.540 123.918 120.400 -0.037 0.000 2.483 186 K HA 0.615 4.935 4.320 -0.000 0.000 0.256 186 K C -0.821 175.709 176.600 -0.116 0.000 0.961 186 K CA -0.638 55.538 56.287 -0.185 0.000 0.873 186 K CB 1.294 33.747 32.500 -0.079 0.000 1.107 186 K HN 0.787 nan 8.250 nan 0.000 0.432 187 R N 2.925 123.316 120.500 -0.183 0.000 2.637 187 R HA 0.355 4.695 4.340 -0.000 0.000 0.291 187 R C -1.170 175.174 176.300 0.074 0.000 0.963 187 R CA -0.850 55.239 56.100 -0.019 0.000 0.901 187 R CB 1.207 31.420 30.300 -0.145 0.000 1.160 187 R HN 0.403 nan 8.270 nan 0.000 0.457 188 Y N 1.738 121.994 120.300 -0.072 0.000 2.387 188 Y HA 0.415 4.965 4.550 -0.000 0.000 0.330 188 Y C 0.357 176.262 175.900 0.009 0.000 1.133 188 Y CA -0.838 57.236 58.100 -0.044 0.000 1.152 188 Y CB 1.108 39.542 38.460 -0.044 0.000 1.215 188 Y HN 0.227 nan 8.280 nan 0.000 0.466 189 L N 2.163 123.474 121.223 0.147 0.000 2.352 189 L HA 0.518 4.858 4.340 -0.000 0.000 0.269 189 L C -0.146 176.772 176.870 0.079 0.000 1.034 189 L CA -1.256 53.645 54.840 0.103 0.000 0.806 189 L CB 1.513 43.608 42.059 0.059 0.000 1.244 189 L HN 0.469 nan 8.230 nan 0.000 0.447 190 K N 3.470 123.902 120.400 0.053 0.000 2.264 190 K HA 0.553 4.873 4.320 -0.000 0.000 0.277 190 K C -0.781 175.834 176.600 0.026 0.000 1.067 190 K CA -0.343 55.965 56.287 0.035 0.000 0.900 190 K CB 0.732 33.246 32.500 0.024 0.000 1.124 190 K HN 0.631 nan 8.250 nan 0.000 0.469 191 M N 1.433 121.052 119.600 0.031 0.000 2.664 191 M HA 0.490 4.970 4.480 -0.000 0.000 0.279 191 M C -1.090 175.235 176.300 0.042 0.000 1.275 191 M CA -1.125 54.195 55.300 0.034 0.000 0.829 191 M CB 1.647 34.272 32.600 0.042 0.000 1.727 191 M HN 0.270 nan 8.290 nan 0.000 0.459 192 R N 1.177 121.706 120.500 0.048 0.000 2.697 192 R HA 0.079 4.419 4.340 -0.000 0.000 0.265 192 R C -0.461 175.902 176.300 0.104 0.000 1.009 192 R CA -0.030 56.107 56.100 0.061 0.000 1.099 192 R CB 0.037 30.374 30.300 0.062 0.000 0.965 192 R HN 0.560 nan 8.270 nan 0.000 0.428 193 Q N 2.376 122.239 119.800 0.105 0.000 2.354 193 Q HA 0.115 4.455 4.340 -0.000 0.000 0.372 193 Q C -0.919 175.258 176.000 0.295 0.000 0.923 193 Q CA -0.103 55.795 55.803 0.158 0.000 1.123 193 Q CB 0.551 29.269 28.738 -0.033 0.000 1.298 193 Q HN 0.645 nan 8.270 nan 0.000 0.419 194 D N 0.000 120.563 120.400 0.272 0.000 6.856 194 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 194 D CA 0.000 54.124 54.000 0.207 0.000 0.868 194 D CB 0.000 40.869 40.800 0.115 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683