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 1nr9_1_C DATA FIRST_RESID 0 DATA SEQUENCE HXYQHHNWQG ALLDYPVSKV VCVGSNYAXX XXXXXXXXPE EPVLFIKPET DATA SEQUENCE ALCDLRQPLA IPSDFGSVHH EVELAVLIGA TLRQATEEHV RKAIAGYGVA DATA SEQUENCE LDLTLRDVQG KXKKAGQPWE KAKAFDNSCP LSGFIPAAEF TGDPQNTTLS DATA SEQUENCE LSVNGEQRQQ GTTADXIHKI VPLIAYXSKF FTLKAGDVVL TGTPDGVGPL DATA SEQUENCE QSGDELTVTF DGHSLTTRVL 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.335 175.328 0.012 0.000 0.993 0 H CA 0.000 56.046 56.048 -0.004 0.000 1.023 0 H CB 0.000 29.764 29.762 0.004 0.000 1.292 3 Q N 3.691 122.741 119.800 -1.250 0.000 2.391 3 Q HA 0.301 4.641 4.340 0.000 0.000 0.279 3 Q C -1.624 173.885 176.000 -0.819 0.000 1.028 3 Q CA -1.186 54.119 55.803 -0.830 0.000 0.836 3 Q CB 2.197 30.724 28.738 -0.352 0.000 1.414 3 Q HN 0.642 nan 8.270 nan 0.000 0.397 4 H N 2.595 121.538 119.070 -0.212 0.000 2.764 4 H HA 0.202 4.758 4.556 0.000 0.000 0.341 4 H C -0.224 175.235 175.328 0.218 0.000 1.072 4 H CA 0.561 56.682 56.048 0.123 0.000 1.444 4 H CB 0.452 30.332 29.762 0.196 0.000 1.458 4 H HN 0.559 nan 8.280 nan 0.000 0.572 5 H N 0.191 119.422 119.070 0.268 0.000 3.016 5 H HA 0.241 4.797 4.556 0.000 0.000 0.362 5 H C -0.406 175.074 175.328 0.254 0.000 1.233 5 H CA -1.056 55.093 56.048 0.168 0.000 1.124 5 H CB 0.973 30.761 29.762 0.044 0.000 1.850 5 H HN 0.723 nan 8.280 nan 0.000 0.549 6 N N -0.235 118.605 118.700 0.234 0.000 2.364 6 N HA -0.030 4.710 4.740 0.000 0.000 0.264 6 N C 0.787 176.436 175.510 0.232 0.000 1.263 6 N CA -0.988 52.204 53.050 0.237 0.000 0.959 6 N CB 1.631 40.252 38.487 0.223 0.000 1.204 6 N HN 0.621 nan 8.380 nan 0.000 0.550 7 W N 0.277 121.621 121.300 0.073 0.000 2.315 7 W HA -0.286 4.374 4.660 0.000 0.000 0.323 7 W C 2.139 178.724 176.519 0.110 0.000 1.233 7 W CA 1.852 59.234 57.345 0.061 0.000 1.267 7 W CB -0.357 29.116 29.460 0.022 0.000 1.160 7 W HN 0.741 nan 8.180 nan 0.000 0.474 8 Q N -0.386 119.562 119.800 0.246 0.000 2.173 8 Q HA -0.188 4.152 4.340 0.000 0.000 0.208 8 Q C 1.598 177.633 176.000 0.059 0.000 0.989 8 Q CA 2.759 58.645 55.803 0.137 0.000 0.872 8 Q CB -0.546 28.288 28.738 0.160 0.000 0.909 8 Q HN 0.498 nan 8.270 nan 0.000 0.420 9 G N -1.657 107.206 108.800 0.105 0.000 2.485 9 G HA2 -0.112 3.848 3.960 0.000 0.000 0.181 9 G HA3 -0.112 3.848 3.960 0.000 0.000 0.181 9 G C 0.035 174.988 174.900 0.088 0.000 0.999 9 G CA -0.029 45.121 45.100 0.083 0.000 0.721 9 G HN 0.633 nan 8.290 nan 0.000 0.486 10 A N 0.922 123.806 122.820 0.106 0.000 2.483 10 A HA 0.599 4.919 4.320 0.000 0.000 0.238 10 A C 0.738 178.390 177.584 0.114 0.000 1.070 10 A CA 0.263 52.350 52.037 0.084 0.000 0.770 10 A CB 0.152 19.199 19.000 0.079 0.000 1.008 10 A HN 0.802 nan 8.150 nan 0.000 0.497 11 L N 2.083 123.345 121.223 0.064 0.000 2.367 11 L HA 0.232 4.572 4.340 0.000 0.000 0.275 11 L C -0.123 176.788 176.870 0.068 0.000 1.129 11 L CA -0.110 54.770 54.840 0.067 0.000 0.839 11 L CB 0.452 42.515 42.059 0.007 0.000 1.133 11 L HN 0.566 nan 8.230 nan 0.000 0.453 12 L N 2.709 124.001 121.223 0.115 0.000 2.312 12 L HA 0.171 4.511 4.340 0.000 0.000 0.281 12 L C 0.407 177.262 176.870 -0.025 0.000 1.070 12 L CA -0.424 54.459 54.840 0.071 0.000 0.805 12 L CB 1.149 43.337 42.059 0.215 0.000 1.174 12 L HN 0.534 nan 8.230 nan 0.000 0.434 13 D N 2.783 123.045 120.400 -0.230 0.000 2.767 13 D HA 0.103 4.743 4.640 0.000 0.000 0.231 13 D C -1.158 174.905 176.300 -0.394 0.000 1.105 13 D CA 0.375 54.214 54.000 -0.268 0.000 1.024 13 D CB -0.557 40.081 40.800 -0.270 0.000 1.123 13 D HN 0.199 nan 8.370 nan 0.000 0.470 14 Y N 0.075 120.407 120.300 0.054 0.000 2.492 14 Y HA 0.405 4.955 4.550 0.000 0.000 0.346 14 Y C -1.843 174.120 175.900 0.104 0.000 0.997 14 Y CA -2.351 55.793 58.100 0.073 0.000 1.025 14 Y CB 1.779 40.284 38.460 0.075 0.000 1.263 14 Y HN 0.055 nan 8.280 nan 0.000 0.454 15 P HA 0.201 nan 4.420 nan 0.000 0.275 15 P C -1.324 176.064 177.300 0.147 0.000 1.266 15 P CA -0.468 62.712 63.100 0.135 0.000 0.793 15 P CB 0.990 32.749 31.700 0.099 0.000 1.074 16 V N 0.276 120.222 119.914 0.053 0.000 2.588 16 V HA 0.442 4.562 4.120 0.000 0.000 0.304 16 V C 0.348 176.478 176.094 0.060 0.000 1.042 16 V CA 0.482 62.806 62.300 0.040 0.000 0.877 16 V CB 1.575 33.355 31.823 -0.071 0.000 0.996 16 V HN 0.846 nan 8.190 nan 0.000 0.425 17 S N 4.965 120.709 115.700 0.073 0.000 3.916 17 S HA 0.384 4.854 4.470 0.000 0.000 0.231 17 S C 0.102 174.710 174.600 0.013 0.000 1.161 17 S CA 0.017 58.238 58.200 0.035 0.000 0.938 17 S CB 0.347 63.564 63.200 0.028 0.000 1.170 17 S HN 0.804 nan 8.310 nan 0.000 0.508 18 K N 0.034 120.439 120.400 0.008 0.000 2.548 18 K HA 0.783 5.104 4.320 0.000 0.000 0.282 18 K C -2.043 174.535 176.600 -0.037 0.000 1.006 18 K CA -1.034 55.234 56.287 -0.031 0.000 0.892 18 K CB 1.913 34.373 32.500 -0.067 0.000 1.499 18 K HN 0.062 nan 8.250 nan 0.000 0.433 19 V N 1.508 121.377 119.914 -0.075 0.000 2.447 19 V HA 0.305 4.425 4.120 0.000 0.000 0.292 19 V C -0.799 175.199 176.094 -0.159 0.000 1.021 19 V CA -0.888 61.358 62.300 -0.090 0.000 0.850 19 V CB 1.548 33.324 31.823 -0.079 0.000 1.005 19 V HN 0.595 nan 8.190 nan 0.000 0.426 20 V N 3.580 123.400 119.914 -0.157 0.000 2.509 20 V HA 0.513 4.633 4.120 0.000 0.000 0.284 20 V C 0.078 176.010 176.094 -0.271 0.000 1.047 20 V CA -0.227 61.945 62.300 -0.213 0.000 0.952 20 V CB 1.321 33.094 31.823 -0.084 0.000 0.988 20 V HN 1.001 nan 8.190 nan 0.000 0.469 21 C N 3.710 122.700 119.300 -0.518 0.000 2.712 21 C HA 0.732 5.192 4.460 0.000 0.000 0.308 21 C C 0.021 174.708 174.990 -0.507 0.000 1.201 21 C CA -0.961 57.686 59.018 -0.619 0.000 1.554 21 C CB 1.523 28.611 27.740 -1.087 0.000 2.117 21 C HN 0.713 nan 8.230 nan 0.000 0.480 22 V N 1.520 121.332 119.914 -0.170 0.000 2.686 22 V HA 0.651 4.771 4.120 0.000 0.000 0.295 22 V C 1.012 177.245 176.094 0.231 0.000 1.057 22 V CA 0.364 62.679 62.300 0.024 0.000 1.012 22 V CB 0.821 32.686 31.823 0.071 0.000 1.006 22 V HN 1.141 nan 8.190 nan 0.000 0.477 23 G N 1.486 110.484 108.800 0.330 0.000 2.417 23 G HA2 0.094 4.054 3.960 0.000 0.000 0.212 23 G HA3 0.094 4.054 3.960 0.000 0.000 0.212 23 G C 0.631 175.739 174.900 0.346 0.000 1.187 23 G CA 0.896 46.291 45.100 0.492 0.000 0.804 23 G HN 0.857 nan 8.290 nan 0.000 0.534 24 S N -0.459 115.394 115.700 0.256 0.000 2.736 24 S HA 0.481 4.951 4.470 0.000 0.000 0.285 24 S C -0.886 173.821 174.600 0.179 0.000 1.163 24 S CA -0.747 57.582 58.200 0.215 0.000 1.025 24 S CB 1.276 64.585 63.200 0.181 0.000 1.030 24 S HN 0.151 nan 8.310 nan 0.000 0.486 25 N N 3.103 121.912 118.700 0.182 0.000 2.307 25 N HA 0.369 5.109 4.740 0.000 0.000 0.248 25 N C -1.672 173.748 175.510 -0.150 0.000 1.322 25 N CA 0.027 53.102 53.050 0.043 0.000 0.861 25 N CB 0.407 38.911 38.487 0.028 0.000 1.303 25 N HN 0.584 nan 8.380 nan 0.000 0.498 26 Y N -0.165 120.159 120.300 0.041 0.000 2.633 26 Y HA 0.763 5.313 4.550 0.000 0.000 0.339 26 Y C 0.507 176.415 175.900 0.013 0.000 1.045 26 Y CA -0.995 57.120 58.100 0.027 0.000 1.098 26 Y CB 1.518 40.003 38.460 0.041 0.000 1.296 26 Y HN -0.041 nan 8.280 nan 0.000 0.494 39 E N 0.489 120.732 120.200 0.072 0.000 2.585 39 E HA 0.269 4.620 4.350 0.000 0.000 0.256 39 E C 0.023 176.653 176.600 0.051 0.000 1.383 39 E CA -0.257 56.178 56.400 0.058 0.000 1.029 39 E CB 0.247 29.977 29.700 0.049 0.000 1.044 39 E HN 0.250 nan 8.360 nan 0.000 0.595 40 E N 0.855 121.031 120.200 -0.040 0.000 2.266 40 E HA 0.187 4.537 4.350 0.000 0.000 0.277 40 E C -2.300 174.086 176.600 -0.357 0.000 1.018 40 E CA -2.006 54.245 56.400 -0.248 0.000 0.840 40 E CB 0.752 30.387 29.700 -0.109 0.000 1.082 40 E HN 0.192 nan 8.360 nan 0.000 0.395 41 P HA -0.133 nan 4.420 nan 0.000 0.263 41 P C -0.938 176.231 177.300 -0.218 0.000 1.162 41 P CA 0.286 63.049 63.100 -0.561 0.000 0.758 41 P CB 0.348 31.569 31.700 -0.799 0.000 0.773 42 V N 5.212 125.083 119.914 -0.071 0.000 2.461 42 V HA 0.152 4.273 4.120 0.000 0.000 0.275 42 V C 0.251 176.345 176.094 0.000 0.000 1.047 42 V CA 0.017 62.294 62.300 -0.038 0.000 0.955 42 V CB 0.743 32.582 31.823 0.027 0.000 0.988 42 V HN 0.299 nan 8.190 nan 0.000 0.471 43 L N 7.141 128.340 121.223 -0.040 0.000 2.356 43 L HA 0.707 5.047 4.340 0.000 0.000 0.277 43 L C -0.492 176.413 176.870 0.059 0.000 0.996 43 L CA -0.226 54.620 54.840 0.010 0.000 0.822 43 L CB 1.318 43.413 42.059 0.060 0.000 1.256 43 L HN 0.658 nan 8.230 nan 0.000 0.413 44 F N 2.236 122.149 119.950 -0.062 0.000 2.626 44 F HA 0.869 5.396 4.527 0.000 0.000 0.311 44 F C -1.138 174.601 175.800 -0.102 0.000 1.088 44 F CA -1.193 56.754 58.000 -0.089 0.000 0.949 44 F CB 1.325 40.325 39.000 -0.001 0.000 1.322 44 F HN 0.194 nan 8.300 nan 0.000 0.461 45 I N 2.020 122.609 120.570 0.031 0.000 2.545 45 I HA 0.407 4.577 4.170 0.000 0.000 0.292 45 I C -0.960 175.170 176.117 0.021 0.000 1.040 45 I CA -0.985 60.239 61.300 -0.127 0.000 1.068 45 I CB 2.430 40.251 38.000 -0.297 0.000 1.251 45 I HN 0.588 nan 8.210 nan 0.000 0.424 46 K N 6.814 127.194 120.400 -0.033 0.000 2.213 46 K HA 0.438 4.758 4.320 0.000 0.000 0.270 46 K C -2.443 174.124 176.600 -0.055 0.000 1.002 46 K CA -1.551 54.727 56.287 -0.014 0.000 0.868 46 K CB 1.569 34.052 32.500 -0.029 0.000 1.093 46 K HN 0.285 nan 8.250 nan 0.000 0.454 47 P HA -0.028 nan 4.420 nan 0.000 0.274 47 P C 0.182 177.456 177.300 -0.042 0.000 1.246 47 P CA -0.060 63.014 63.100 -0.042 0.000 0.795 47 P CB 0.870 32.552 31.700 -0.030 0.000 1.006 48 E N 0.195 120.381 120.200 -0.023 0.000 2.209 48 E HA -0.178 4.172 4.350 0.000 0.000 0.196 48 E C 1.266 177.859 176.600 -0.012 0.000 0.993 48 E CA 1.238 57.633 56.400 -0.008 0.000 0.819 48 E CB -0.201 29.506 29.700 0.012 0.000 0.745 48 E HN 0.356 nan 8.360 nan 0.000 0.477 49 T N -1.071 113.474 114.554 -0.015 0.000 3.308 49 T HA 0.152 4.502 4.350 0.000 0.000 0.255 49 T C 0.791 175.471 174.700 -0.034 0.000 1.162 49 T CA 0.739 62.834 62.100 -0.009 0.000 1.031 49 T CB -0.073 68.793 68.868 -0.003 0.000 0.973 49 T HN 0.302 nan 8.240 nan 0.000 0.544 50 A N -0.001 122.776 122.820 -0.072 0.000 2.358 50 A HA 0.478 4.798 4.320 0.000 0.000 0.223 50 A C 0.584 178.078 177.584 -0.151 0.000 1.218 50 A CA -0.258 51.702 52.037 -0.128 0.000 0.942 50 A CB 0.288 19.186 19.000 -0.170 0.000 1.005 50 A HN 0.475 nan 8.150 nan 0.000 0.514 51 L N 1.166 122.288 121.223 -0.168 0.000 2.397 51 L HA 0.386 4.726 4.340 0.000 0.000 0.271 51 L C 0.219 176.951 176.870 -0.229 0.000 1.148 51 L CA -0.478 54.161 54.840 -0.336 0.000 0.825 51 L CB 0.889 42.585 42.059 -0.605 0.000 1.117 51 L HN 0.589 nan 8.230 nan 0.000 0.456 52 C N -0.706 118.456 119.300 -0.230 0.000 3.318 52 C HA 0.428 4.888 4.460 0.000 0.000 0.322 52 C C -0.635 174.427 174.990 0.121 0.000 1.398 52 C CA -1.163 57.874 59.018 0.031 0.000 1.339 52 C CB 1.678 29.442 27.740 0.040 0.000 1.668 52 C HN 0.752 nan 8.230 nan 0.000 0.462 53 D N 0.917 121.442 120.400 0.207 0.000 2.339 53 D HA 0.172 4.812 4.640 0.000 0.000 0.256 53 D C 0.609 176.952 176.300 0.073 0.000 1.214 53 D CA -0.132 53.983 54.000 0.192 0.000 0.877 53 D CB 1.267 42.108 40.800 0.070 0.000 1.111 53 D HN 0.679 nan 8.370 nan 0.000 0.478 54 L N 4.895 126.152 121.223 0.057 0.000 2.622 54 L HA 0.055 4.395 4.340 0.000 0.000 0.233 54 L C 1.706 178.563 176.870 -0.022 0.000 1.156 54 L CA 1.085 55.923 54.840 -0.002 0.000 0.866 54 L CB -0.230 41.808 42.059 -0.036 0.000 0.980 54 L HN 0.340 nan 8.230 nan 0.000 0.448 55 R N -1.385 119.099 120.500 -0.027 0.000 2.280 55 R HA 0.137 4.477 4.340 0.000 0.000 0.195 55 R C 0.307 176.577 176.300 -0.050 0.000 0.935 55 R CA -0.022 56.043 56.100 -0.059 0.000 1.033 55 R CB 0.243 30.488 30.300 -0.092 0.000 0.964 55 R HN 0.351 nan 8.270 nan 0.000 0.489 56 Q N 0.259 120.034 119.800 -0.042 0.000 2.195 56 Q HA 0.333 4.673 4.340 0.000 0.000 0.250 56 Q C -2.458 173.528 176.000 -0.023 0.000 0.988 56 Q CA -2.698 53.075 55.803 -0.049 0.000 0.911 56 Q CB 0.580 29.266 28.738 -0.087 0.000 1.258 56 Q HN -0.159 nan 8.270 nan 0.000 0.475 57 P HA 0.041 nan 4.420 nan 0.000 0.262 57 P C -0.549 176.766 177.300 0.025 0.000 1.199 57 P CA 0.287 63.391 63.100 0.006 0.000 0.763 57 P CB 0.221 31.926 31.700 0.008 0.000 0.790 58 L N 2.592 123.835 121.223 0.034 0.000 2.410 58 L HA 0.354 4.695 4.340 0.000 0.000 0.273 58 L C 0.817 177.730 176.870 0.071 0.000 1.152 58 L CA -0.316 54.557 54.840 0.054 0.000 0.855 58 L CB 0.232 42.325 42.059 0.057 0.000 1.129 58 L HN 0.330 nan 8.230 nan 0.000 0.463 59 A N 6.237 129.112 122.820 0.091 0.000 2.258 59 A HA 0.707 5.027 4.320 0.000 0.000 0.316 59 A C -0.316 177.345 177.584 0.128 0.000 1.279 59 A CA -0.573 51.524 52.037 0.100 0.000 0.876 59 A CB 0.526 19.589 19.000 0.106 0.000 1.170 59 A HN 0.736 nan 8.150 nan 0.000 0.520 60 I N 0.071 120.711 120.570 0.117 0.000 2.750 60 I HA 0.753 4.923 4.170 0.000 0.000 0.308 60 I C -2.650 173.520 176.117 0.088 0.000 1.016 60 I CA -2.786 58.596 61.300 0.137 0.000 1.098 60 I CB 1.453 39.524 38.000 0.120 0.000 1.279 60 I HN 0.274 nan 8.210 nan 0.000 0.454 61 P HA 0.132 nan 4.420 nan 0.000 0.269 61 P C 0.043 177.363 177.300 0.034 0.000 1.209 61 P CA -0.161 62.969 63.100 0.049 0.000 0.776 61 P CB 1.088 32.776 31.700 -0.021 0.000 0.876 62 S N 0.485 116.199 115.700 0.023 0.000 2.505 62 S HA 0.037 4.507 4.470 0.000 0.000 0.216 62 S C 0.525 175.068 174.600 -0.096 0.000 1.018 62 S CA 0.083 58.268 58.200 -0.025 0.000 0.911 62 S CB -0.028 63.158 63.200 -0.022 0.000 0.818 62 S HN 0.367 nan 8.310 nan 0.000 0.497 63 D N 0.536 120.818 120.400 -0.196 0.000 2.501 63 D HA 0.240 4.880 4.640 0.000 0.000 0.226 63 D C -0.673 175.217 176.300 -0.682 0.000 1.198 63 D CA -0.015 53.731 54.000 -0.424 0.000 0.830 63 D CB 0.212 40.692 40.800 -0.534 0.000 1.014 63 D HN 0.405 nan 8.370 nan 0.000 0.496 64 F N 0.624 120.501 119.950 -0.122 0.000 2.835 64 F HA 0.354 4.881 4.527 0.000 0.000 0.342 64 F C 1.412 177.120 175.800 -0.153 0.000 1.202 64 F CA -0.481 57.432 58.000 -0.146 0.000 1.240 64 F CB 1.001 39.878 39.000 -0.204 0.000 1.005 64 F HN -0.019 nan 8.300 nan 0.000 0.507 65 G N 0.399 109.189 108.800 -0.017 0.000 2.642 65 G HA2 -0.231 3.729 3.960 0.000 0.000 0.231 65 G HA3 -0.231 3.729 3.960 0.000 0.000 0.231 65 G C -0.103 174.769 174.900 -0.046 0.000 1.338 65 G CA -0.468 44.609 45.100 -0.038 0.000 0.883 65 G HN 0.324 nan 8.290 nan 0.000 0.570 66 S N -1.352 114.312 115.700 -0.060 0.000 2.558 66 S HA 0.369 4.839 4.470 0.000 0.000 0.293 66 S C 0.393 174.943 174.600 -0.083 0.000 1.292 66 S CA 0.355 58.528 58.200 -0.044 0.000 1.063 66 S CB 0.200 63.365 63.200 -0.059 0.000 0.831 66 S HN 1.515 nan 8.310 nan 0.000 0.499 67 V N 6.849 126.783 119.914 0.034 0.000 2.407 67 V HA 0.394 4.514 4.120 0.000 0.000 0.291 67 V C -0.061 176.168 176.094 0.225 0.000 1.018 67 V CA -0.679 61.651 62.300 0.051 0.000 0.842 67 V CB 1.001 32.856 31.823 0.053 0.000 0.996 67 V HN 0.946 nan 8.190 nan 0.000 0.426 68 H N 3.620 122.682 119.070 -0.014 0.000 2.544 68 H HA 0.586 5.142 4.556 0.000 0.000 0.342 68 H C -0.533 174.789 175.328 -0.010 0.000 1.185 68 H CA -0.874 55.126 56.048 -0.080 0.000 1.264 68 H CB 1.869 31.542 29.762 -0.148 0.000 1.607 68 H HN 0.796 nan 8.280 nan 0.000 0.550 69 H N -0.269 118.882 119.070 0.134 0.000 2.469 69 H HA 0.418 4.974 4.556 0.000 0.000 0.342 69 H C -1.110 174.254 175.328 0.061 0.000 1.115 69 H CA -0.865 55.230 56.048 0.079 0.000 1.204 69 H CB 1.726 31.509 29.762 0.034 0.000 1.492 69 H HN 0.657 nan 8.280 nan 0.000 0.499 70 E N 3.238 123.557 120.200 0.198 0.000 2.373 70 E HA 0.147 4.497 4.350 0.000 0.000 0.251 70 E C -1.045 175.625 176.600 0.116 0.000 0.923 70 E CA -0.701 55.784 56.400 0.141 0.000 0.798 70 E CB 3.159 32.934 29.700 0.125 0.000 1.303 70 E HN 0.399 nan 8.360 nan 0.000 0.412 71 V N 3.362 123.331 119.914 0.092 0.000 2.488 71 V HA 0.216 4.336 4.120 0.000 0.000 0.277 71 V C -0.595 175.517 176.094 0.030 0.000 1.046 71 V CA 0.466 62.790 62.300 0.040 0.000 0.986 71 V CB 0.819 32.651 31.823 0.015 0.000 0.989 71 V HN 0.622 nan 8.190 nan 0.000 0.475 72 E N 4.822 125.044 120.200 0.037 0.000 2.367 72 E HA 0.364 4.714 4.350 0.000 0.000 0.273 72 E C -1.444 175.194 176.600 0.063 0.000 0.903 72 E CA -1.108 55.340 56.400 0.079 0.000 0.764 72 E CB 2.453 32.218 29.700 0.108 0.000 1.252 72 E HN 0.639 nan 8.360 nan 0.000 0.446 73 L N 2.076 123.375 121.223 0.127 0.000 2.418 73 L HA 0.352 4.692 4.340 0.000 0.000 0.274 73 L C -0.707 176.233 176.870 0.118 0.000 1.135 73 L CA 0.279 55.198 54.840 0.131 0.000 0.870 73 L CB 0.178 42.347 42.059 0.183 0.000 1.154 73 L HN 0.625 nan 8.230 nan 0.000 0.462 74 A N 5.520 128.388 122.820 0.081 0.000 2.290 74 A HA 0.712 5.032 4.320 0.000 0.000 0.310 74 A C -0.836 176.908 177.584 0.267 0.000 1.202 74 A CA -0.575 51.538 52.037 0.127 0.000 0.837 74 A CB 0.939 19.961 19.000 0.037 0.000 1.139 74 A HN 0.562 nan 8.150 nan 0.000 0.509 75 V N 3.209 123.231 119.914 0.179 0.000 2.495 75 V HA 0.417 4.538 4.120 0.000 0.000 0.298 75 V C -0.497 175.486 176.094 -0.185 0.000 1.031 75 V CA -0.582 61.715 62.300 -0.006 0.000 0.871 75 V CB 1.306 33.115 31.823 -0.024 0.000 0.988 75 V HN 0.816 nan 8.190 nan 0.000 0.432 76 L N 5.769 126.692 121.223 -0.500 0.000 2.282 76 L HA 0.626 4.966 4.340 0.000 0.000 0.288 76 L C -0.481 176.018 176.870 -0.618 0.000 1.033 76 L CA 0.008 54.358 54.840 -0.817 0.000 0.807 76 L CB 1.080 42.249 42.059 -1.483 0.000 1.209 76 L HN 0.489 nan 8.230 nan 0.000 0.423 77 I N 4.541 124.800 120.570 -0.518 0.000 2.441 77 I HA 0.313 4.483 4.170 0.000 0.000 0.287 77 I C 1.329 177.114 176.117 -0.553 0.000 1.049 77 I CA 0.397 61.454 61.300 -0.405 0.000 1.381 77 I CB 1.477 39.325 38.000 -0.253 0.000 1.409 77 I HN 0.763 nan 8.210 nan 0.000 0.523 78 G N 4.606 113.152 108.800 -0.423 0.000 2.796 78 G HA2 0.539 4.499 3.960 0.000 0.000 0.210 78 G HA3 0.539 4.499 3.960 0.000 0.000 0.210 78 G C 0.344 175.168 174.900 -0.127 0.000 1.146 78 G CA 0.744 45.615 45.100 -0.383 0.000 0.779 78 G HN 0.761 nan 8.290 nan 0.000 0.535 79 A N -1.071 121.679 122.820 -0.117 0.000 2.602 79 A HA 0.710 5.030 4.320 0.000 0.000 0.290 79 A C -0.326 177.220 177.584 -0.063 0.000 1.114 79 A CA -0.448 51.555 52.037 -0.057 0.000 0.683 79 A CB 0.403 19.374 19.000 -0.048 0.000 1.281 79 A HN 0.006 nan 8.150 nan 0.000 0.416 80 T N 1.068 115.595 114.554 -0.044 0.000 2.930 80 T HA 0.492 4.843 4.350 0.000 0.000 0.306 80 T C -0.399 174.280 174.700 -0.036 0.000 1.045 80 T CA 0.588 62.668 62.100 -0.035 0.000 1.134 80 T CB -0.298 68.556 68.868 -0.024 0.000 0.961 80 T HN 0.395 nan 8.240 nan 0.000 0.545 81 L N 3.279 124.492 121.223 -0.017 0.000 2.457 81 L HA 0.528 4.868 4.340 0.000 0.000 0.266 81 L C -0.361 176.514 176.870 0.008 0.000 0.979 81 L CA -0.912 53.929 54.840 0.002 0.000 0.857 81 L CB 1.562 43.625 42.059 0.008 0.000 1.213 81 L HN 0.376 nan 8.230 nan 0.000 0.418 82 R N 3.514 124.019 120.500 0.008 0.000 2.409 82 R HA 0.367 4.707 4.340 0.000 0.000 0.313 82 R C -0.197 176.093 176.300 -0.017 0.000 0.953 82 R CA -0.400 55.694 56.100 -0.011 0.000 0.849 82 R CB 0.818 31.110 30.300 -0.014 0.000 1.171 82 R HN 0.545 nan 8.270 nan 0.000 0.458 83 Q N 2.082 121.847 119.800 -0.058 0.000 2.395 83 Q HA -0.263 4.077 4.340 0.000 0.000 0.326 83 Q C -0.418 175.566 176.000 -0.027 0.000 1.302 83 Q CA 1.171 56.926 55.803 -0.080 0.000 0.949 83 Q CB -1.613 27.062 28.738 -0.104 0.000 1.204 83 Q HN 0.708 nan 8.270 nan 0.000 0.444 84 A N 0.999 123.827 122.820 0.012 0.000 2.346 84 A HA 0.472 4.792 4.320 0.000 0.000 0.252 84 A C 0.939 178.517 177.584 -0.010 0.000 1.089 84 A CA 0.301 52.383 52.037 0.074 0.000 0.797 84 A CB 0.485 19.563 19.000 0.130 0.000 1.047 84 A HN 0.456 nan 8.150 nan 0.000 0.494 85 T N -1.453 113.035 114.554 -0.109 0.000 2.868 85 T HA 0.247 4.598 4.350 0.000 0.000 0.292 85 T C 0.797 175.461 174.700 -0.059 0.000 1.028 85 T CA 0.337 62.339 62.100 -0.164 0.000 1.059 85 T CB 0.950 69.600 68.868 -0.363 0.000 0.991 85 T HN 0.718 nan 8.240 nan 0.000 0.531 86 E N -0.046 120.132 120.200 -0.037 0.000 2.209 86 E HA -0.192 4.158 4.350 0.000 0.000 0.196 86 E C 1.940 178.550 176.600 0.016 0.000 0.993 86 E CA 1.128 57.532 56.400 0.005 0.000 0.819 86 E CB 0.045 29.750 29.700 0.008 0.000 0.745 86 E HN 0.833 nan 8.360 nan 0.000 0.477 87 E N -0.335 119.857 120.200 -0.012 0.000 2.076 87 E HA -0.188 4.162 4.350 0.000 0.000 0.190 87 E C 1.708 178.369 176.600 0.102 0.000 0.979 87 E CA 0.850 57.263 56.400 0.023 0.000 0.807 87 E CB -0.137 29.559 29.700 -0.007 0.000 0.761 87 E HN 0.549 nan 8.360 nan 0.000 0.454 88 H N -0.219 118.853 119.070 0.003 0.000 2.353 88 H HA -0.127 4.429 4.556 0.000 0.000 0.298 88 H C 2.313 177.639 175.328 -0.004 0.000 1.103 88 H CA 1.297 57.344 56.048 -0.002 0.000 1.293 88 H CB 0.286 30.043 29.762 -0.008 0.000 1.372 88 H HN 0.054 nan 8.280 nan 0.000 0.501 89 V N 1.108 121.102 119.914 0.135 0.000 2.324 89 V HA -0.305 3.815 4.120 0.000 0.000 0.250 89 V C 2.317 178.440 176.094 0.049 0.000 1.060 89 V CA 1.825 64.165 62.300 0.068 0.000 1.042 89 V CB -0.421 31.436 31.823 0.056 0.000 0.650 89 V HN 0.435 nan 8.190 nan 0.000 0.450 90 R N 0.255 120.792 120.500 0.063 0.000 2.081 90 R HA -0.153 4.187 4.340 0.000 0.000 0.235 90 R C 2.344 178.672 176.300 0.046 0.000 1.131 90 R CA 1.418 57.555 56.100 0.060 0.000 0.960 90 R CB -0.382 29.958 30.300 0.067 0.000 0.856 90 R HN 0.516 nan 8.270 nan 0.000 0.436 91 K N 0.338 120.767 120.400 0.048 0.000 2.283 91 K HA -0.016 4.304 4.320 0.000 0.000 0.202 91 K C 2.022 178.619 176.600 -0.003 0.000 1.048 91 K CA 1.057 57.361 56.287 0.028 0.000 0.948 91 K CB 0.023 32.541 32.500 0.030 0.000 0.742 91 K HN 0.144 nan 8.250 nan 0.000 0.458 92 A N 1.590 124.400 122.820 -0.017 0.000 1.930 92 A HA 0.018 4.338 4.320 0.000 0.000 0.215 92 A C 1.081 178.598 177.584 -0.111 0.000 1.176 92 A CA 0.232 52.233 52.037 -0.059 0.000 0.632 92 A CB -0.290 18.677 19.000 -0.055 0.000 0.819 92 A HN 0.135 nan 8.150 nan 0.000 0.445 93 I N 0.431 120.937 120.570 -0.106 0.000 2.821 93 I HA -0.063 4.107 4.170 0.000 0.000 0.294 93 I C 1.385 177.366 176.117 -0.227 0.000 1.210 93 I CA 0.274 61.454 61.300 -0.200 0.000 1.430 93 I CB 0.949 38.854 38.000 -0.160 0.000 1.356 93 I HN 0.316 nan 8.210 nan 0.000 0.563 94 A N 5.115 127.730 122.820 -0.341 0.000 2.229 94 A HA 0.584 4.904 4.320 0.000 0.000 0.211 94 A C 0.840 178.269 177.584 -0.259 0.000 1.193 94 A CA 0.691 52.572 52.037 -0.260 0.000 0.879 94 A CB 0.316 19.110 19.000 -0.344 0.000 0.911 94 A HN 0.864 nan 8.150 nan 0.000 0.492 95 G N -2.133 106.384 108.800 -0.473 0.000 2.430 95 G HA2 0.489 4.449 3.960 0.000 0.000 0.300 95 G HA3 0.489 4.449 3.960 0.000 0.000 0.300 95 G C -1.955 172.603 174.900 -0.570 0.000 1.330 95 G CA -0.556 44.338 45.100 -0.344 0.000 0.813 95 G HN 0.123 nan 8.290 nan 0.000 0.487 96 Y N -0.965 119.454 120.300 0.198 0.000 2.457 96 Y HA 0.746 5.296 4.550 0.000 0.000 0.343 96 Y C 0.659 176.701 175.900 0.237 0.000 0.994 96 Y CA 0.037 58.218 58.100 0.136 0.000 1.031 96 Y CB 2.620 40.856 38.460 -0.372 0.000 1.246 96 Y HN 1.021 nan 8.280 nan 0.000 0.449 97 G N 0.474 109.354 108.800 0.133 0.000 2.788 97 G HA2 0.676 4.636 3.960 0.000 0.000 0.293 97 G HA3 0.676 4.636 3.960 0.000 0.000 0.293 97 G C -1.922 172.618 174.900 -0.599 0.000 1.392 97 G CA -0.917 43.932 45.100 -0.417 0.000 0.810 97 G HN 0.438 nan 8.290 nan 0.000 0.508 98 V N -0.525 118.919 119.914 -0.783 0.000 2.667 98 V HA 0.906 5.026 4.120 0.000 0.000 0.308 98 V C 0.407 176.317 176.094 -0.306 0.000 1.048 98 V CA -0.304 61.667 62.300 -0.549 0.000 0.928 98 V CB 0.974 32.444 31.823 -0.589 0.000 1.004 98 V HN 1.486 nan 8.190 nan 0.000 0.444 99 A N 3.162 125.881 122.820 -0.168 0.000 2.569 99 A HA 0.937 5.257 4.320 0.000 0.000 0.290 99 A C -1.527 176.033 177.584 -0.040 0.000 1.136 99 A CA -0.692 51.282 52.037 -0.104 0.000 0.710 99 A CB 1.773 20.726 19.000 -0.078 0.000 1.303 99 A HN 0.745 nan 8.150 nan 0.000 0.413 100 L N 1.303 122.515 121.223 -0.018 0.000 2.343 100 L HA 0.342 4.682 4.340 0.000 0.000 0.278 100 L C -1.040 175.854 176.870 0.041 0.000 0.996 100 L CA -0.582 54.277 54.840 0.032 0.000 0.831 100 L CB 1.822 43.907 42.059 0.043 0.000 1.232 100 L HN 0.870 nan 8.230 nan 0.000 0.413 101 D N 4.716 125.165 120.400 0.081 0.000 2.558 101 D HA 0.215 4.855 4.640 0.000 0.000 0.221 101 D C 0.134 176.503 176.300 0.115 0.000 1.143 101 D CA -0.197 53.866 54.000 0.106 0.000 1.010 101 D CB 0.178 41.088 40.800 0.184 0.000 1.068 101 D HN 0.291 nan 8.370 nan 0.000 0.511 102 L N 2.064 123.336 121.223 0.081 0.000 2.514 102 L HA 0.175 4.515 4.340 0.000 0.000 0.280 102 L C 0.777 177.783 176.870 0.227 0.000 1.223 102 L CA 0.386 55.331 54.840 0.174 0.000 0.864 102 L CB 0.658 42.839 42.059 0.204 0.000 1.118 102 L HN 0.383 nan 8.230 nan 0.000 0.494 103 T N 3.442 118.168 114.554 0.286 0.000 3.172 103 T HA 0.229 4.579 4.350 0.000 0.000 0.320 103 T C -0.484 174.247 174.700 0.052 0.000 1.085 103 T CA -0.816 61.418 62.100 0.222 0.000 1.052 103 T CB 0.795 69.683 68.868 0.034 0.000 1.107 103 T HN 0.265 nan 8.240 nan 0.000 0.458 104 L N 4.988 126.196 121.223 -0.025 0.000 2.400 104 L HA 0.231 4.571 4.340 0.000 0.000 0.262 104 L C 1.919 178.625 176.870 -0.274 0.000 1.309 104 L CA 0.330 55.026 54.840 -0.240 0.000 1.186 104 L CB -0.315 41.526 42.059 -0.362 0.000 1.375 104 L HN 0.782 nan 8.230 nan 0.000 0.433 105 R N 1.383 121.658 120.500 -0.376 0.000 2.133 105 R HA -0.209 4.131 4.340 0.000 0.000 0.247 105 R C 1.398 177.499 176.300 -0.331 0.000 1.151 105 R CA 1.848 57.677 56.100 -0.452 0.000 0.971 105 R CB 0.093 29.881 30.300 -0.853 0.000 0.866 105 R HN 0.488 nan 8.270 nan 0.000 0.447 106 D N -0.992 119.246 120.400 -0.270 0.000 2.097 106 D HA -0.111 4.529 4.640 0.000 0.000 0.195 106 D C 1.894 178.099 176.300 -0.158 0.000 0.989 106 D CA 1.489 55.383 54.000 -0.177 0.000 0.827 106 D CB -0.268 40.459 40.800 -0.122 0.000 0.966 106 D HN 0.100 nan 8.370 nan 0.000 0.456 107 V N 0.748 120.562 119.914 -0.166 0.000 2.358 107 V HA -0.227 3.893 4.120 0.000 0.000 0.246 107 V C 2.565 178.529 176.094 -0.217 0.000 1.047 107 V CA 1.520 63.727 62.300 -0.154 0.000 1.035 107 V CB -0.514 31.210 31.823 -0.166 0.000 0.658 107 V HN 0.216 nan 8.190 nan 0.000 0.452 108 Q N 0.122 119.737 119.800 -0.308 0.000 2.096 108 Q HA -0.199 4.141 4.340 0.000 0.000 0.204 108 Q C 2.249 178.026 176.000 -0.372 0.000 0.982 108 Q CA 2.122 57.642 55.803 -0.472 0.000 0.850 108 Q CB -0.503 27.890 28.738 -0.575 0.000 0.901 108 Q HN 0.666 nan 8.270 nan 0.000 0.422 109 G N 1.251 109.896 108.800 -0.258 0.000 2.480 109 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 109 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 109 G C 0.567 175.395 174.900 -0.120 0.000 1.200 109 G CA 0.528 45.526 45.100 -0.171 0.000 0.782 109 G HN 0.265 nan 8.290 nan 0.000 0.554 113 K N 1.653 122.064 120.400 0.019 0.000 2.044 113 K HA -0.077 4.243 4.320 0.000 0.000 0.210 113 K C 1.773 178.390 176.600 0.029 0.000 1.049 113 K CA 1.944 58.241 56.287 0.018 0.000 0.927 113 K CB -0.124 32.375 32.500 -0.001 0.000 0.713 113 K HN 0.232 nan 8.250 nan 0.000 0.443 114 A N 0.495 123.334 122.820 0.031 0.000 2.278 114 A HA 0.243 4.563 4.320 0.000 0.000 0.212 114 A C 1.090 178.705 177.584 0.052 0.000 1.213 114 A CA 0.475 52.533 52.037 0.035 0.000 0.840 114 A CB -0.376 18.640 19.000 0.027 0.000 0.866 114 A HN 0.406 nan 8.150 nan 0.000 0.489 115 G N -0.028 108.816 108.800 0.075 0.000 2.356 115 G HA2 -0.270 3.690 3.960 0.000 0.000 0.296 115 G HA3 -0.270 3.690 3.960 0.000 0.000 0.296 115 G C 0.044 174.999 174.900 0.092 0.000 1.022 115 G CA 0.736 45.891 45.100 0.091 0.000 0.961 115 G HN 0.704 nan 8.290 nan 0.000 0.510 116 Q N -0.761 119.111 119.800 0.119 0.000 2.207 116 Q HA 0.522 4.862 4.340 0.000 0.000 0.237 116 Q C -2.280 173.829 176.000 0.182 0.000 0.998 116 Q CA -2.000 53.870 55.803 0.111 0.000 0.951 116 Q CB 0.703 29.488 28.738 0.079 0.000 1.213 116 Q HN 0.184 nan 8.270 nan 0.000 0.499 117 P HA -0.062 nan 4.420 nan 0.000 0.268 117 P C -0.517 176.962 177.300 0.299 0.000 1.205 117 P CA 0.008 63.200 63.100 0.153 0.000 0.771 117 P CB 0.323 32.073 31.700 0.082 0.000 0.858 118 W N 1.117 122.380 121.300 -0.062 0.000 2.770 118 W HA 0.029 4.689 4.660 0.000 0.000 0.256 118 W C 1.699 178.153 176.519 -0.108 0.000 1.291 118 W CA 0.291 57.565 57.345 -0.119 0.000 1.396 118 W CB -1.032 28.299 29.460 -0.214 0.000 1.114 118 W HN 0.476 nan 8.180 nan 0.000 0.637 119 E N 0.800 121.095 120.200 0.158 0.000 2.113 119 E HA -0.280 4.070 4.350 0.000 0.000 0.210 119 E C 1.852 178.481 176.600 0.048 0.000 1.040 119 E CA 2.274 58.726 56.400 0.087 0.000 0.847 119 E CB -0.483 29.253 29.700 0.060 0.000 0.755 119 E HN 0.139 nan 8.360 nan 0.000 0.459 120 K N -0.739 119.668 120.400 0.011 0.000 2.228 120 K HA -0.154 4.166 4.320 0.000 0.000 0.205 120 K C 1.749 178.305 176.600 -0.074 0.000 1.045 120 K CA 1.231 57.481 56.287 -0.061 0.000 0.931 120 K CB -0.082 32.364 32.500 -0.091 0.000 0.727 120 K HN 0.189 nan 8.250 nan 0.000 0.458 121 A N -0.287 122.505 122.820 -0.046 0.000 2.229 121 A HA 0.080 4.400 4.320 0.000 0.000 0.211 121 A C 1.503 179.145 177.584 0.095 0.000 1.193 121 A CA 0.279 52.281 52.037 -0.058 0.000 0.879 121 A CB 0.422 19.285 19.000 -0.228 0.000 0.911 121 A HN -0.031 nan 8.150 nan 0.000 0.492 122 K N -1.043 119.388 120.400 0.052 0.000 2.435 122 K HA 0.349 4.669 4.320 0.000 0.000 0.199 122 K C 1.284 177.863 176.600 -0.034 0.000 1.153 122 K CA 0.924 57.208 56.287 -0.006 0.000 0.974 122 K CB 0.561 32.923 32.500 -0.230 0.000 0.997 122 K HN 0.312 nan 8.250 nan 0.000 0.547 123 A N 1.456 124.283 122.820 0.012 0.000 2.348 123 A HA 0.199 4.519 4.320 0.000 0.000 0.224 123 A C 0.524 178.045 177.584 -0.105 0.000 1.227 123 A CA -0.485 51.516 52.037 -0.059 0.000 0.885 123 A CB -0.590 18.419 19.000 0.015 0.000 0.933 123 A HN 0.212 nan 8.150 nan 0.000 0.506 124 F N 0.283 120.195 119.950 -0.063 0.000 2.628 124 F HA 0.277 4.804 4.527 0.000 0.000 0.346 124 F C -0.140 175.639 175.800 -0.036 0.000 1.188 124 F CA -1.562 56.390 58.000 -0.081 0.000 1.376 124 F CB -0.223 38.697 39.000 -0.133 0.000 1.104 124 F HN 0.042 nan 8.300 nan 0.000 0.616 125 D N 1.204 121.680 120.400 0.126 0.000 2.478 125 D HA -0.041 4.599 4.640 0.000 0.000 0.234 125 D C 0.440 176.758 176.300 0.029 0.000 1.154 125 D CA 0.941 54.969 54.000 0.047 0.000 0.874 125 D CB -0.041 40.808 40.800 0.082 0.000 1.198 125 D HN 0.803 nan 8.370 nan 0.000 0.455 126 N N -0.528 118.155 118.700 -0.028 0.000 2.693 126 N HA -0.242 4.498 4.740 0.000 0.000 0.249 126 N C 0.300 175.747 175.510 -0.105 0.000 1.119 126 N CA 0.858 53.894 53.050 -0.023 0.000 0.717 126 N CB -1.063 37.466 38.487 0.070 0.000 1.071 126 N HN 0.366 nan 8.380 nan 0.000 0.555 127 S N -2.346 113.136 115.700 -0.363 0.000 2.671 127 S HA 0.232 4.702 4.470 0.000 0.000 0.220 127 S C 0.549 174.956 174.600 -0.322 0.000 0.951 127 S CA -0.037 57.772 58.200 -0.652 0.000 0.932 127 S CB 0.634 62.795 63.200 -1.731 0.000 0.777 127 S HN 0.503 nan 8.310 nan 0.000 0.508 128 C N 2.833 122.013 119.300 -0.201 0.000 3.498 128 C HA 0.510 4.970 4.460 0.000 0.000 0.218 128 C C -3.096 171.813 174.990 -0.135 0.000 1.284 128 C CA -2.147 56.785 59.018 -0.144 0.000 1.343 128 C CB -0.480 27.168 27.740 -0.153 0.000 1.825 128 C HN 0.269 nan 8.230 nan 0.000 0.518 129 P HA 0.256 nan 4.420 nan 0.000 0.266 129 P C -0.682 176.567 177.300 -0.085 0.000 1.215 129 P CA 0.188 63.252 63.100 -0.060 0.000 0.763 129 P CB 0.578 32.267 31.700 -0.018 0.000 0.806 130 L N 3.547 124.716 121.223 -0.091 0.000 2.362 130 L HA 0.525 4.865 4.340 0.000 0.000 0.271 130 L C 0.273 177.093 176.870 -0.083 0.000 1.002 130 L CA -0.306 54.463 54.840 -0.119 0.000 0.818 130 L CB 1.827 43.801 42.059 -0.143 0.000 1.298 130 L HN 0.343 nan 8.230 nan 0.000 0.420 131 S N 2.084 117.644 115.700 -0.234 0.000 2.681 131 S HA 0.794 5.264 4.470 0.000 0.000 0.270 131 S C 0.404 174.746 174.600 -0.429 0.000 1.209 131 S CA -0.205 57.843 58.200 -0.252 0.000 0.988 131 S CB 0.999 64.083 63.200 -0.194 0.000 1.006 131 S HN 0.912 nan 8.310 nan 0.000 0.558 132 G N -0.573 107.970 108.800 -0.427 0.000 2.667 132 G HA2 0.441 4.401 3.960 0.000 0.000 0.250 132 G HA3 0.441 4.401 3.960 0.000 0.000 0.250 132 G C -1.047 173.731 174.900 -0.203 0.000 1.212 132 G CA -0.644 44.153 45.100 -0.504 0.000 0.874 132 G HN 0.528 nan 8.290 nan 0.000 0.561 133 F N -0.634 119.329 119.950 0.022 0.000 2.443 133 F HA 0.426 4.954 4.527 0.000 0.000 0.335 133 F C 0.642 176.553 175.800 0.185 0.000 1.104 133 F CA -0.492 57.571 58.000 0.105 0.000 1.013 133 F CB 1.938 40.930 39.000 -0.012 0.000 1.136 133 F HN 0.109 nan 8.300 nan 0.000 0.470 134 I N 5.559 126.364 120.570 0.390 0.000 2.291 134 I HA 0.235 4.405 4.170 0.000 0.000 0.292 134 I C -2.190 174.098 176.117 0.285 0.000 1.064 134 I CA -2.003 59.475 61.300 0.295 0.000 1.269 134 I CB 0.682 38.818 38.000 0.227 0.000 1.418 134 I HN 0.257 nan 8.210 nan 0.000 0.485 135 P HA -0.178 nan 4.420 nan 0.000 0.263 135 P C 0.613 178.042 177.300 0.215 0.000 1.162 135 P CA 0.402 63.606 63.100 0.173 0.000 0.758 135 P CB 0.731 32.520 31.700 0.148 0.000 0.773 136 A N 4.783 127.694 122.820 0.153 0.000 1.917 136 A HA -0.232 4.088 4.320 0.000 0.000 0.219 136 A C 2.081 179.822 177.584 0.262 0.000 1.182 136 A CA 2.243 54.427 52.037 0.245 0.000 0.633 136 A CB -1.526 17.542 19.000 0.113 0.000 0.819 136 A HN 0.574 nan 8.150 nan 0.000 0.448 137 A N -0.872 122.049 122.820 0.169 0.000 2.172 137 A HA -0.019 4.301 4.320 0.000 0.000 0.216 137 A C 1.600 179.261 177.584 0.128 0.000 1.154 137 A CA 1.345 53.462 52.037 0.133 0.000 0.701 137 A CB -0.307 18.749 19.000 0.094 0.000 0.789 137 A HN 0.675 nan 8.150 nan 0.000 0.465 138 E N -2.028 118.270 120.200 0.163 0.000 2.562 138 E HA 0.144 4.494 4.350 0.000 0.000 0.214 138 E C -0.556 176.133 176.600 0.149 0.000 0.979 138 E CA -0.543 55.934 56.400 0.129 0.000 1.002 138 E CB 0.254 30.026 29.700 0.121 0.000 1.048 138 E HN 0.515 nan 8.360 nan 0.000 0.488 139 F N 4.146 124.143 119.950 0.078 0.000 2.541 139 F HA 0.053 4.580 4.527 0.000 0.000 0.347 139 F C 0.658 176.449 175.800 -0.014 0.000 1.242 139 F CA -0.605 57.420 58.000 0.041 0.000 1.123 139 F CB -0.078 38.998 39.000 0.128 0.000 1.354 139 F HN -0.211 nan 8.300 nan 0.000 0.621 140 T N 2.854 117.133 114.554 -0.458 0.000 2.926 140 T HA 0.566 4.916 4.350 0.000 0.000 0.307 140 T C 0.587 174.829 174.700 -0.764 0.000 1.059 140 T CA 0.177 62.016 62.100 -0.434 0.000 1.122 140 T CB 0.871 69.558 68.868 -0.302 0.000 0.972 140 T HN 1.534 nan 8.240 nan 0.000 0.545 141 G N 1.407 109.936 108.800 -0.453 0.000 2.631 141 G HA2 0.015 3.975 3.960 0.000 0.000 0.504 141 G HA3 0.015 3.975 3.960 0.000 0.000 0.504 141 G C -1.142 173.620 174.900 -0.230 0.000 1.306 141 G CA -0.312 44.548 45.100 -0.400 0.000 0.897 141 G HN 1.037 nan 8.290 nan 0.000 0.520 142 D N 0.336 120.687 120.400 -0.082 0.000 2.280 142 D HA 0.565 5.205 4.640 0.000 0.000 0.236 142 D C -1.173 175.213 176.300 0.143 0.000 1.082 142 D CA -2.044 51.980 54.000 0.040 0.000 0.834 142 D CB 1.894 42.698 40.800 0.006 0.000 1.100 142 D HN -0.022 nan 8.370 nan 0.000 0.486 143 P HA -0.081 nan 4.420 nan 0.000 0.218 143 P C 1.106 178.377 177.300 -0.048 0.000 1.149 143 P CA 0.890 63.885 63.100 -0.175 0.000 0.817 143 P CB 0.450 31.759 31.700 -0.652 0.000 0.785 144 Q N -1.625 118.172 119.800 -0.005 0.000 2.389 144 Q HA 0.025 4.365 4.340 0.000 0.000 0.204 144 Q C 0.660 176.680 176.000 0.033 0.000 0.944 144 Q CA 0.715 56.529 55.803 0.017 0.000 0.908 144 Q CB -0.286 28.460 28.738 0.014 0.000 1.002 144 Q HN 0.385 nan 8.270 nan 0.000 0.493 145 N N 0.396 119.117 118.700 0.036 0.000 2.791 145 N HA 0.129 4.869 4.740 0.000 0.000 0.265 145 N C -1.446 174.089 175.510 0.041 0.000 1.580 145 N CA 0.133 53.204 53.050 0.035 0.000 0.809 145 N CB 0.781 39.276 38.487 0.013 0.000 1.178 145 N HN -0.177 nan 8.380 nan 0.000 0.499 146 T N 0.360 114.959 114.554 0.076 0.000 2.909 146 T HA 0.323 4.673 4.350 0.000 0.000 0.299 146 T C -0.652 174.110 174.700 0.103 0.000 1.073 146 T CA -0.145 62.009 62.100 0.090 0.000 0.999 146 T CB 1.739 70.718 68.868 0.184 0.000 1.098 146 T HN 0.081 nan 8.240 nan 0.000 0.477 147 T N 4.165 118.765 114.554 0.077 0.000 2.889 147 T HA 0.627 4.978 4.350 0.000 0.000 0.291 147 T C -0.482 174.294 174.700 0.126 0.000 0.995 147 T CA -0.458 61.690 62.100 0.081 0.000 1.092 147 T CB 0.292 69.184 68.868 0.039 0.000 0.954 147 T HN 0.332 nan 8.240 nan 0.000 0.506 148 L N 2.988 124.272 121.223 0.101 0.000 2.385 148 L HA 0.669 5.009 4.340 0.000 0.000 0.273 148 L C 0.045 176.945 176.870 0.050 0.000 0.990 148 L CA -0.793 54.110 54.840 0.105 0.000 0.821 148 L CB 1.928 44.028 42.059 0.068 0.000 1.279 148 L HN 0.755 nan 8.230 nan 0.000 0.412 149 S N 3.873 119.609 115.700 0.061 0.000 2.569 149 S HA 0.839 5.309 4.470 0.000 0.000 0.280 149 S C -1.187 173.420 174.600 0.013 0.000 1.111 149 S CA -0.770 57.447 58.200 0.027 0.000 0.887 149 S CB 2.527 65.746 63.200 0.032 0.000 1.095 149 S HN 0.634 nan 8.310 nan 0.000 0.476 150 L N 2.337 123.547 121.223 -0.021 0.000 2.505 150 L HA 0.737 5.077 4.340 0.000 0.000 0.266 150 L C -1.012 175.801 176.870 -0.094 0.000 0.954 150 L CA -0.176 54.623 54.840 -0.069 0.000 0.852 150 L CB 2.052 44.043 42.059 -0.114 0.000 1.282 150 L HN 1.108 nan 8.230 nan 0.000 0.403 151 S N 3.466 119.111 115.700 -0.091 0.000 2.542 151 S HA 0.834 5.304 4.470 0.000 0.000 0.293 151 S C -1.095 173.445 174.600 -0.099 0.000 1.089 151 S CA -0.696 57.456 58.200 -0.079 0.000 0.961 151 S CB 2.173 65.353 63.200 -0.035 0.000 1.062 151 S HN 0.340 nan 8.310 nan 0.000 0.483 152 V N 3.193 123.056 119.914 -0.085 0.000 2.407 152 V HA 0.481 4.601 4.120 0.000 0.000 0.291 152 V C -0.520 175.556 176.094 -0.030 0.000 1.018 152 V CA -0.910 61.349 62.300 -0.068 0.000 0.842 152 V CB 0.602 32.382 31.823 -0.071 0.000 0.996 152 V HN 1.056 nan 8.190 nan 0.000 0.426 153 N N 3.392 122.080 118.700 -0.020 0.000 2.671 153 N HA -0.168 4.572 4.740 0.000 0.000 0.261 153 N C 0.808 176.313 175.510 -0.008 0.000 1.053 153 N CA 1.145 54.190 53.050 -0.009 0.000 0.732 153 N CB -0.744 37.740 38.487 -0.004 0.000 0.887 153 N HN 1.620 nan 8.380 nan 0.000 0.546 154 G N 0.625 109.419 108.800 -0.009 0.000 2.296 154 G HA2 -0.184 3.777 3.960 0.000 0.000 0.263 154 G HA3 -0.184 3.777 3.960 0.000 0.000 0.263 154 G C -0.266 174.629 174.900 -0.007 0.000 0.887 154 G CA 1.010 46.107 45.100 -0.006 0.000 1.318 154 G HN 0.874 nan 8.290 nan 0.000 0.403 155 E N 0.916 121.108 120.200 -0.012 0.000 2.667 155 E HA 0.140 4.490 4.350 0.000 0.000 0.386 155 E C 0.017 176.607 176.600 -0.016 0.000 1.000 155 E CA -0.470 55.924 56.400 -0.010 0.000 0.722 155 E CB 0.047 29.742 29.700 -0.008 0.000 1.529 155 E HN 0.573 nan 8.360 nan 0.000 0.390 156 Q N 3.541 123.334 119.800 -0.012 0.000 2.269 156 Q HA 0.010 4.350 4.340 0.000 0.000 0.300 156 Q C 0.470 176.464 176.000 -0.009 0.000 1.070 156 Q CA 0.774 56.568 55.803 -0.014 0.000 0.957 156 Q CB 0.631 29.365 28.738 -0.007 0.000 1.131 156 Q HN 0.566 nan 8.270 nan 0.000 0.377 157 R N 2.221 122.713 120.500 -0.013 0.000 2.419 157 R HA 0.165 4.505 4.340 0.000 0.000 0.235 157 R C -0.201 176.121 176.300 0.036 0.000 0.899 157 R CA 0.213 56.327 56.100 0.023 0.000 1.048 157 R CB 0.985 31.322 30.300 0.062 0.000 1.182 157 R HN 0.628 nan 8.270 nan 0.000 0.544 158 Q N 0.684 120.489 119.800 0.008 0.000 2.268 158 Q HA 0.256 4.596 4.340 0.000 0.000 0.266 158 Q C -1.715 174.275 176.000 -0.016 0.000 1.006 158 Q CA -0.563 55.239 55.803 -0.002 0.000 0.824 158 Q CB 2.915 31.659 28.738 0.010 0.000 1.306 158 Q HN -0.178 nan 8.270 nan 0.000 0.424 159 Q N 0.953 120.738 119.800 -0.024 0.000 2.284 159 Q HA 0.790 5.130 4.340 0.000 0.000 0.269 159 Q C -1.398 174.587 176.000 -0.025 0.000 1.026 159 Q CA -0.234 55.559 55.803 -0.015 0.000 0.831 159 Q CB 2.141 30.878 28.738 -0.003 0.000 1.322 159 Q HN 0.791 nan 8.270 nan 0.000 0.419 160 G N 0.853 109.644 108.800 -0.015 0.000 2.340 160 G HA2 0.552 4.512 3.960 0.000 0.000 0.299 160 G HA3 0.552 4.512 3.960 0.000 0.000 0.299 160 G C -1.435 173.496 174.900 0.052 0.000 1.291 160 G CA -0.334 44.768 45.100 0.003 0.000 0.841 160 G HN 0.587 nan 8.290 nan 0.000 0.500 161 T N -0.192 114.435 114.554 0.122 0.000 2.906 161 T HA 0.519 4.869 4.350 0.000 0.000 0.295 161 T C 1.345 176.215 174.700 0.282 0.000 1.061 161 T CA 0.297 62.490 62.100 0.155 0.000 1.000 161 T CB 1.556 70.484 68.868 0.100 0.000 1.103 161 T HN 1.065 nan 8.240 nan 0.000 0.486 162 T N -0.572 114.122 114.554 0.233 0.000 3.155 162 T HA 0.093 4.443 4.350 0.000 0.000 0.264 162 T C 1.803 176.552 174.700 0.082 0.000 1.160 162 T CA 0.529 62.756 62.100 0.212 0.000 1.075 162 T CB -0.235 68.719 68.868 0.144 0.000 0.921 162 T HN 0.572 nan 8.240 nan 0.000 0.533 163 A N 1.606 124.480 122.820 0.091 0.000 1.975 163 A HA 0.130 4.450 4.320 0.000 0.000 0.215 163 A C 1.194 178.786 177.584 0.013 0.000 1.170 163 A CA 0.299 52.358 52.037 0.037 0.000 0.656 163 A CB -0.082 18.942 19.000 0.040 0.000 0.821 163 A HN 0.535 nan 8.150 nan 0.000 0.449 167 H N 5.258 124.255 119.070 -0.122 0.000 3.160 167 H HA 0.247 4.803 4.556 0.000 0.000 0.257 167 H C -0.214 175.059 175.328 -0.091 0.000 1.140 167 H CA 0.293 56.279 56.048 -0.103 0.000 1.492 167 H CB -0.021 29.669 29.762 -0.120 0.000 1.529 167 H HN 0.157 nan 8.280 nan 0.000 0.490 168 K N 2.304 122.716 120.400 0.021 0.000 2.339 168 K HA -0.047 4.273 4.320 0.000 0.000 0.260 168 K C 1.652 178.273 176.600 0.035 0.000 0.989 168 K CA -0.215 56.075 56.287 0.006 0.000 0.888 168 K CB 0.909 33.415 32.500 0.009 0.000 0.983 168 K HN 0.423 nan 8.250 nan 0.000 0.515 169 I N 0.533 121.127 120.570 0.039 0.000 2.034 169 I HA -0.315 3.855 4.170 0.000 0.000 0.228 169 I C 2.412 178.572 176.117 0.072 0.000 1.041 169 I CA 1.435 62.774 61.300 0.066 0.000 1.321 169 I CB -0.572 37.485 38.000 0.094 0.000 1.062 169 I HN 0.514 nan 8.210 nan 0.000 0.389 170 V N 2.395 122.354 119.914 0.075 0.000 2.324 170 V HA -0.176 3.944 4.120 0.000 0.000 0.250 170 V C -0.546 175.587 176.094 0.065 0.000 1.060 170 V CA 2.228 64.570 62.300 0.069 0.000 1.042 170 V CB -1.451 30.413 31.823 0.068 0.000 0.650 170 V HN 0.234 nan 8.190 nan 0.000 0.450 171 P HA -0.093 nan 4.420 nan 0.000 0.220 171 P C 1.779 179.131 177.300 0.086 0.000 1.148 171 P CA 1.328 64.469 63.100 0.068 0.000 0.803 171 P CB -0.127 31.609 31.700 0.060 0.000 0.782 172 L N -1.437 119.832 121.223 0.077 0.000 2.240 172 L HA 0.041 4.381 4.340 0.000 0.000 0.211 172 L C 1.958 178.897 176.870 0.116 0.000 1.106 172 L CA 1.471 56.355 54.840 0.073 0.000 0.793 172 L CB -0.734 41.357 42.059 0.053 0.000 0.927 172 L HN -0.138 nan 8.230 nan 0.000 0.446 173 I N -0.465 120.161 120.570 0.092 0.000 2.406 173 I HA -0.157 4.013 4.170 0.000 0.000 0.249 173 I C 2.522 178.692 176.117 0.087 0.000 1.122 173 I CA 0.911 62.260 61.300 0.082 0.000 1.431 173 I CB -0.509 37.521 38.000 0.051 0.000 1.087 173 I HN 0.331 nan 8.210 nan 0.000 0.424 174 A N 0.399 123.270 122.820 0.086 0.000 1.898 174 A HA -0.203 4.117 4.320 0.000 0.000 0.216 174 A C 1.420 179.046 177.584 0.071 0.000 1.181 174 A CA 0.786 52.861 52.037 0.064 0.000 0.620 174 A CB -0.756 18.276 19.000 0.053 0.000 0.819 174 A HN 0.406 nan 8.150 nan 0.000 0.442 178 K N 0.277 120.506 120.400 -0.286 0.000 2.284 178 K HA 0.440 4.760 4.320 0.000 0.000 0.198 178 K C 0.652 176.791 176.600 -0.768 0.000 1.048 178 K CA 1.116 57.081 56.287 -0.537 0.000 0.987 178 K CB -0.022 32.024 32.500 -0.756 0.000 0.800 178 K HN 0.413 nan 8.250 nan 0.000 0.486 179 F N -0.915 118.642 119.950 -0.656 0.000 2.553 179 F HA 0.277 4.804 4.527 0.000 0.000 0.282 179 F C 0.028 175.341 175.800 -0.811 0.000 1.089 179 F CA -0.299 57.150 58.000 -0.917 0.000 1.411 179 F CB 0.503 38.567 39.000 -1.560 0.000 1.125 179 F HN -0.226 nan 8.300 nan 0.000 0.610 180 F N 0.073 120.082 119.950 0.098 0.000 2.536 180 F HA 0.410 4.937 4.527 0.000 0.000 0.322 180 F C 0.248 176.051 175.800 0.004 0.000 1.144 180 F CA -1.696 56.326 58.000 0.038 0.000 0.924 180 F CB 0.773 39.793 39.000 0.034 0.000 1.181 180 F HN -0.273 nan 8.300 nan 0.000 0.438 181 T N 1.490 116.129 114.554 0.142 0.000 2.916 181 T HA 0.502 4.852 4.350 0.000 0.000 0.303 181 T C -0.400 174.348 174.700 0.081 0.000 1.025 181 T CA -0.569 61.574 62.100 0.071 0.000 1.142 181 T CB 0.567 69.456 68.868 0.036 0.000 0.947 181 T HN 0.555 nan 8.240 nan 0.000 0.544 182 L N 3.084 124.335 121.223 0.048 0.000 2.265 182 L HA 0.461 4.801 4.340 0.000 0.000 0.289 182 L C 0.709 177.573 176.870 -0.010 0.000 1.033 182 L CA -0.878 53.974 54.840 0.021 0.000 0.814 182 L CB 0.889 42.952 42.059 0.006 0.000 1.203 182 L HN 0.638 nan 8.230 nan 0.000 0.423 183 K N 1.902 122.296 120.400 -0.011 0.000 2.087 183 K HA 0.616 4.936 4.320 0.000 0.000 0.255 183 K C 0.126 176.696 176.600 -0.049 0.000 0.988 183 K CA -0.728 55.548 56.287 -0.017 0.000 0.915 183 K CB 1.520 34.023 32.500 0.004 0.000 1.043 183 K HN 0.670 nan 8.250 nan 0.000 0.457 184 A N 0.704 123.496 122.820 -0.047 0.000 2.565 184 A HA 0.323 4.643 4.320 0.000 0.000 0.237 184 A C 1.178 178.717 177.584 -0.074 0.000 1.053 184 A CA 1.160 53.135 52.037 -0.104 0.000 0.755 184 A CB -0.818 18.200 19.000 0.030 0.000 0.980 184 A HN 0.925 nan 8.150 nan 0.000 0.506 185 G N 1.974 110.629 108.800 -0.241 0.000 2.279 185 G HA2 -0.191 3.769 3.960 0.000 0.000 0.223 185 G HA3 -0.191 3.769 3.960 0.000 0.000 0.223 185 G C 0.041 174.932 174.900 -0.014 0.000 1.015 185 G CA 0.293 45.374 45.100 -0.033 0.000 0.621 185 G HN 0.841 nan 8.290 nan 0.000 0.506 186 D N 0.592 120.943 120.400 -0.083 0.000 2.423 186 D HA 0.481 5.121 4.640 0.000 0.000 0.238 186 D C 0.504 176.718 176.300 -0.143 0.000 1.142 186 D CA 0.305 54.268 54.000 -0.062 0.000 0.884 186 D CB 1.672 42.437 40.800 -0.060 0.000 1.199 186 D HN 0.284 nan 8.370 nan 0.000 0.438 187 V N 1.959 121.828 119.914 -0.076 0.000 2.628 187 V HA 0.447 4.567 4.120 0.000 0.000 0.306 187 V C -0.041 176.022 176.094 -0.052 0.000 1.045 187 V CA -0.806 61.449 62.300 -0.076 0.000 0.905 187 V CB 2.177 34.025 31.823 0.042 0.000 0.997 187 V HN 0.229 nan 8.190 nan 0.000 0.436 188 V N 5.229 125.121 119.914 -0.037 0.000 2.448 188 V HA 0.486 4.607 4.120 0.000 0.000 0.295 188 V C -0.366 175.731 176.094 0.005 0.000 1.025 188 V CA -0.540 61.744 62.300 -0.028 0.000 0.859 188 V CB 1.760 33.573 31.823 -0.017 0.000 0.988 188 V HN 0.604 nan 8.190 nan 0.000 0.431 189 L N 4.354 125.562 121.223 -0.025 0.000 2.282 189 L HA 0.429 4.769 4.340 0.000 0.000 0.288 189 L C 1.073 177.961 176.870 0.029 0.000 1.033 189 L CA -0.287 54.557 54.840 0.007 0.000 0.807 189 L CB 1.907 43.953 42.059 -0.022 0.000 1.209 189 L HN 0.848 nan 8.230 nan 0.000 0.423 190 T N -1.289 113.318 114.554 0.088 0.000 3.244 190 T HA 0.466 4.816 4.350 0.000 0.000 0.254 190 T C 0.623 175.430 174.700 0.178 0.000 1.024 190 T CA 0.011 62.176 62.100 0.108 0.000 0.920 190 T CB 0.005 68.939 68.868 0.110 0.000 1.042 190 T HN 0.945 nan 8.240 nan 0.000 0.572 191 G N 0.915 109.849 108.800 0.224 0.000 2.663 191 G HA2 0.136 4.096 3.960 0.000 0.000 0.686 191 G HA3 0.136 4.096 3.960 0.000 0.000 0.686 191 G C -0.629 174.542 174.900 0.452 0.000 1.246 191 G CA -0.672 44.639 45.100 0.352 0.000 0.795 191 G HN 0.707 nan 8.290 nan 0.000 0.627 192 T N 2.184 116.930 114.554 0.321 0.000 2.856 192 T HA 0.765 5.115 4.350 0.000 0.000 0.283 192 T C -2.343 172.178 174.700 -0.298 0.000 1.008 192 T CA -1.137 60.950 62.100 -0.023 0.000 0.997 192 T CB 2.557 71.449 68.868 0.039 0.000 0.992 192 T HN 0.502 nan 8.240 nan 0.000 0.454 193 P HA 0.313 nan 4.420 nan 0.000 0.318 193 P C -0.667 176.541 177.300 -0.153 0.000 1.309 193 P CA -0.633 62.125 63.100 -0.570 0.000 0.736 193 P CB 0.314 31.677 31.700 -0.561 0.000 1.440 194 D N -1.405 118.953 120.400 -0.070 0.000 2.362 194 D HA 0.410 5.050 4.640 0.000 0.000 0.242 194 D C 1.304 177.592 176.300 -0.020 0.000 1.132 194 D CA 0.782 54.771 54.000 -0.017 0.000 0.907 194 D CB -0.003 40.799 40.800 0.003 0.000 1.195 194 D HN 0.677 nan 8.370 nan 0.000 0.429 195 G N -0.176 108.618 108.800 -0.009 0.000 2.318 195 G HA2 -0.203 3.757 3.960 0.000 0.000 0.172 195 G HA3 -0.203 3.757 3.960 0.000 0.000 0.172 195 G C 0.152 175.045 174.900 -0.013 0.000 1.002 195 G CA -0.320 44.785 45.100 0.009 0.000 0.697 195 G HN 0.509 nan 8.290 nan 0.000 0.483 196 V N 1.729 121.597 119.914 -0.077 0.000 2.555 196 V HA 0.397 4.517 4.120 0.000 0.000 0.299 196 V C 1.294 177.089 176.094 -0.499 0.000 1.012 196 V CA 1.603 63.752 62.300 -0.251 0.000 1.180 196 V CB 0.502 32.266 31.823 -0.098 0.000 0.887 196 V HN 0.892 nan 8.190 nan 0.000 0.476 197 G N 6.959 115.141 108.800 -1.030 0.000 3.015 197 G HA2 0.784 4.744 3.960 0.000 0.000 0.281 197 G HA3 0.784 4.744 3.960 0.000 0.000 0.281 197 G C -3.131 171.165 174.900 -1.006 0.000 1.386 197 G CA -1.160 43.427 45.100 -0.855 0.000 0.959 197 G HN 0.525 nan 8.290 nan 0.000 0.522 198 P HA 0.537 nan 4.420 nan 0.000 0.283 198 P C -0.929 176.433 177.300 0.103 0.000 1.271 198 P CA -0.469 62.579 63.100 -0.088 0.000 0.841 198 P CB 2.249 33.961 31.700 0.019 0.000 1.122 199 L N 1.138 122.452 121.223 0.152 0.000 2.354 199 L HA 0.527 4.868 4.340 0.000 0.000 0.269 199 L C 0.229 177.155 176.870 0.094 0.000 1.005 199 L CA -0.597 54.330 54.840 0.145 0.000 0.819 199 L CB 2.202 44.361 42.059 0.166 0.000 1.311 199 L HN 0.414 nan 8.230 nan 0.000 0.423 200 Q N 0.420 120.261 119.800 0.068 0.000 2.377 200 Q HA 0.352 4.692 4.340 0.000 0.000 0.279 200 Q C -1.018 175.006 176.000 0.039 0.000 1.049 200 Q CA -0.701 55.131 55.803 0.048 0.000 0.825 200 Q CB 2.751 31.511 28.738 0.037 0.000 1.401 200 Q HN 0.603 nan 8.270 nan 0.000 0.404 201 S N 0.348 116.067 115.700 0.033 0.000 2.593 201 S HA 0.098 4.568 4.470 0.000 0.000 0.303 201 S C 1.178 175.792 174.600 0.023 0.000 1.267 201 S CA 1.419 59.636 58.200 0.028 0.000 1.047 201 S CB 0.099 63.312 63.200 0.022 0.000 0.777 201 S HN 0.989 nan 8.310 nan 0.000 0.498 202 G N 2.722 111.534 108.800 0.022 0.000 2.396 202 G HA2 -0.272 3.688 3.960 0.000 0.000 0.242 202 G HA3 -0.272 3.688 3.960 0.000 0.000 0.242 202 G C -0.227 174.682 174.900 0.015 0.000 1.069 202 G CA 0.239 45.349 45.100 0.016 0.000 0.633 202 G HN 0.703 nan 8.290 nan 0.000 0.517 203 D N 1.399 121.810 120.400 0.018 0.000 2.548 203 D HA 0.406 5.046 4.640 0.000 0.000 0.231 203 D C 0.527 176.832 176.300 0.008 0.000 1.142 203 D CA 0.973 54.981 54.000 0.014 0.000 0.866 203 D CB 0.596 41.409 40.800 0.022 0.000 1.190 203 D HN 0.626 nan 8.370 nan 0.000 0.469 204 E N 1.833 122.033 120.200 -0.000 0.000 2.155 204 E HA 0.398 4.748 4.350 0.000 0.000 0.264 204 E C -1.425 175.165 176.600 -0.016 0.000 0.886 204 E CA -0.974 55.424 56.400 -0.003 0.000 0.752 204 E CB 0.467 30.167 29.700 -0.000 0.000 1.133 204 E HN 0.257 nan 8.360 nan 0.000 0.414 205 L N 2.155 123.366 121.223 -0.021 0.000 2.334 205 L HA 0.657 4.997 4.340 0.000 0.000 0.276 205 L C -0.088 176.768 176.870 -0.024 0.000 1.014 205 L CA -0.846 53.968 54.840 -0.044 0.000 0.815 205 L CB 1.467 43.483 42.059 -0.071 0.000 1.268 205 L HN 0.422 nan 8.230 nan 0.000 0.428 206 T N 0.381 114.921 114.554 -0.024 0.000 2.809 206 T HA 0.704 5.054 4.350 0.000 0.000 0.284 206 T C -0.756 173.949 174.700 0.008 0.000 0.992 206 T CA -0.629 61.476 62.100 0.008 0.000 0.957 206 T CB 1.440 70.321 68.868 0.021 0.000 0.942 206 T HN 0.744 nan 8.240 nan 0.000 0.439 207 V N 4.378 124.312 119.914 0.033 0.000 2.483 207 V HA 0.825 4.945 4.120 0.000 0.000 0.295 207 V C -0.561 175.602 176.094 0.115 0.000 1.035 207 V CA -0.032 62.291 62.300 0.039 0.000 0.896 207 V CB 2.007 33.835 31.823 0.008 0.000 0.986 207 V HN 1.208 nan 8.190 nan 0.000 0.447 208 T N 7.219 121.855 114.554 0.135 0.000 2.912 208 T HA 0.554 4.904 4.350 0.000 0.000 0.299 208 T C -0.849 174.050 174.700 0.333 0.000 1.052 208 T CA -0.185 62.057 62.100 0.237 0.000 0.996 208 T CB 1.320 70.281 68.868 0.156 0.000 1.070 208 T HN 0.686 nan 8.240 nan 0.000 0.465 209 F N 0.712 120.714 119.950 0.087 0.000 2.931 209 F HA 0.511 5.039 4.527 0.000 0.000 0.375 209 F C -0.480 175.378 175.800 0.095 0.000 1.243 209 F CA -1.042 57.011 58.000 0.089 0.000 1.206 209 F CB 0.487 39.549 39.000 0.103 0.000 1.643 209 F HN 0.456 nan 8.300 nan 0.000 0.593 210 D N 3.254 123.646 120.400 -0.014 0.000 3.845 210 D HA -0.128 4.512 4.640 0.000 0.000 0.227 210 D C 1.171 177.241 176.300 -0.382 0.000 1.092 210 D CA 2.249 56.146 54.000 -0.172 0.000 1.148 210 D CB -0.424 40.280 40.800 -0.160 0.000 0.803 210 D HN 1.346 nan 8.370 nan 0.000 0.395 211 G N 1.998 110.576 108.800 -0.370 0.000 2.241 211 G HA2 -0.262 3.698 3.960 0.000 0.000 0.244 211 G HA3 -0.262 3.698 3.960 0.000 0.000 0.244 211 G C 0.088 174.496 174.900 -0.819 0.000 0.998 211 G CA 0.454 45.179 45.100 -0.624 0.000 0.621 211 G HN 0.741 nan 8.290 nan 0.000 0.519 212 H N 0.387 119.351 119.070 -0.177 0.000 2.667 212 H HA 0.697 5.253 4.556 0.000 0.000 0.353 212 H C -0.152 175.330 175.328 0.256 0.000 1.072 212 H CA 0.149 56.158 56.048 -0.066 0.000 1.214 212 H CB 1.899 31.334 29.762 -0.545 0.000 1.600 212 H HN 0.645 nan 8.280 nan 0.000 0.527 213 S N 3.068 119.044 115.700 0.460 0.000 2.595 213 S HA 0.758 5.228 4.470 0.000 0.000 0.281 213 S C -1.008 173.825 174.600 0.389 0.000 1.117 213 S CA -0.885 57.543 58.200 0.380 0.000 0.873 213 S CB 2.144 65.470 63.200 0.209 0.000 1.108 213 S HN 0.446 nan 8.310 nan 0.000 0.477 214 L N 0.620 121.992 121.223 0.248 0.000 2.327 214 L HA 0.796 5.136 4.340 0.000 0.000 0.258 214 L C -0.903 176.013 176.870 0.076 0.000 1.024 214 L CA -0.671 54.254 54.840 0.141 0.000 0.825 214 L CB 2.739 44.846 42.059 0.082 0.000 1.386 214 L HN 0.911 nan 8.230 nan 0.000 0.417 215 T N 0.245 114.823 114.554 0.040 0.000 3.172 215 T HA 0.596 4.947 4.350 0.000 0.000 0.320 215 T C -0.813 173.891 174.700 0.006 0.000 1.085 215 T CA -0.605 61.508 62.100 0.022 0.000 1.052 215 T CB 1.943 70.827 68.868 0.027 0.000 1.107 215 T HN 0.778 nan 8.240 nan 0.000 0.458 216 T N 0.271 114.826 114.554 0.001 0.000 2.787 216 T HA 0.854 5.204 4.350 0.000 0.000 0.297 216 T C -1.128 173.573 174.700 0.002 0.000 1.221 216 T CA -1.335 60.764 62.100 -0.002 0.000 1.006 216 T CB 2.055 70.921 68.868 -0.005 0.000 1.328 216 T HN 0.670 nan 8.240 nan 0.000 0.509 217 R N -0.313 120.190 120.500 0.005 0.000 2.919 217 R HA 0.784 5.124 4.340 0.000 0.000 0.260 217 R C -1.471 174.840 176.300 0.019 0.000 1.067 217 R CA -0.951 55.155 56.100 0.010 0.000 1.003 217 R CB 0.731 31.037 30.300 0.009 0.000 1.192 217 R HN 0.501 nan 8.270 nan 0.000 0.488 218 V N 2.914 122.844 119.914 0.025 0.000 2.383 218 V HA 0.249 4.369 4.120 0.000 0.000 0.275 218 V C 1.191 177.306 176.094 0.035 0.000 1.036 218 V CA -0.760 61.563 62.300 0.038 0.000 0.889 218 V CB 0.957 32.809 31.823 0.047 0.000 0.985 218 V HN 0.534 nan 8.190 nan 0.000 0.459 219 L N 0.000 121.246 121.223 0.039 0.000 2.949 219 L HA 0.000 4.340 4.340 0.000 0.000 0.249 219 L CA 0.000 54.862 54.840 0.036 0.000 0.813 219 L CB 0.000 42.086 42.059 0.045 0.000 0.961 219 L HN 0.000 nan 8.230 nan 0.000 0.502