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 1ml6_1_A DATA FIRST_RESID 2 DATA SEQUENCE GKPVLHYFNA RGRMECIRWL LAAAGVEFEE KFIQSPEDLE KLKKDGNLMF DATA SEQUENCE DQVPMVEIDG MKLVQTRAIL NYIATKYDLY GKDMKERALI DMYTEGILDL DATA SEQUENCE TEMIGQLVLX PPDQREAKTA LAKDRTKNRY LPAFEKVLKS HGQDYLVGNR DATA SEQUENCE LTRVDVHLLE LLLYVEELDA SLLTPFPLLK AFKSRISSLP NVKKFLQPGS DATA SEQUENCE QRKPPLDAKQ IEEARKVFKF 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 2 G C 0.000 174.935 174.900 0.058 0.000 0.946 2 G CA 0.000 45.125 45.100 0.042 0.000 0.502 3 K N 1.477 121.906 120.400 0.049 0.000 2.249 3 K HA 0.415 4.733 4.320 -0.004 0.000 0.280 3 K C -2.316 174.334 176.600 0.082 0.000 1.033 3 K CA -1.445 54.882 56.287 0.066 0.000 0.946 3 K CB 1.463 33.987 32.500 0.040 0.000 1.005 3 K HN 0.167 nan 8.250 nan 0.000 0.469 4 P HA 0.037 nan 4.420 nan 0.000 0.272 4 P C -0.967 176.382 177.300 0.082 0.000 1.223 4 P CA -0.373 62.788 63.100 0.103 0.000 0.784 4 P CB 0.626 32.397 31.700 0.118 0.000 0.923 5 V N 3.846 123.782 119.914 0.038 0.000 2.384 5 V HA 0.295 4.413 4.120 -0.004 0.000 0.287 5 V C 0.042 176.083 176.094 -0.088 0.000 1.020 5 V CA -0.556 61.718 62.300 -0.043 0.000 0.850 5 V CB 1.135 32.915 31.823 -0.072 0.000 0.987 5 V HN 0.327 nan 8.190 nan 0.000 0.436 6 L N 5.071 126.204 121.223 -0.150 0.000 2.272 6 L HA 0.559 4.897 4.340 -0.004 0.000 0.289 6 L C -0.260 176.478 176.870 -0.220 0.000 1.032 6 L CA -0.491 54.267 54.840 -0.136 0.000 0.810 6 L CB 0.683 42.648 42.059 -0.157 0.000 1.205 6 L HN 0.607 nan 8.230 nan 0.000 0.422 7 H N 4.081 123.139 119.070 -0.021 0.000 2.581 7 H HA 0.445 4.999 4.556 -0.004 0.000 0.308 7 H C -1.256 174.115 175.328 0.071 0.000 1.040 7 H CA -0.216 55.823 56.048 -0.014 0.000 1.231 7 H CB 1.798 31.540 29.762 -0.033 0.000 1.396 7 H HN 0.508 nan 8.280 nan 0.000 0.467 8 Y N 1.947 122.218 120.300 -0.048 0.000 2.788 8 Y HA 0.198 4.746 4.550 -0.003 0.000 0.335 8 Y C -1.336 174.491 175.900 -0.122 0.000 1.287 8 Y CA -1.353 56.664 58.100 -0.139 0.000 1.068 8 Y CB 0.835 39.312 38.460 0.029 0.000 1.340 8 Y HN 0.298 nan 8.280 nan 0.000 0.449 9 F N 1.391 121.100 119.950 -0.402 0.000 2.399 9 F HA 0.218 4.742 4.527 -0.004 0.000 0.313 9 F C 1.093 176.991 175.800 0.163 0.000 1.202 9 F CA -0.255 57.644 58.000 -0.169 0.000 1.192 9 F CB 0.279 39.014 39.000 -0.441 0.000 1.256 9 F HN 0.358 nan 8.300 nan 0.000 0.558 10 N N 1.405 120.224 118.700 0.198 0.000 2.968 10 N HA 0.451 5.189 4.740 -0.004 0.000 0.271 10 N C -1.083 174.436 175.510 0.014 0.000 1.174 10 N CA 0.219 53.160 53.050 -0.183 0.000 1.096 10 N CB -0.395 37.675 38.487 -0.695 0.000 1.403 10 N HN 0.708 nan 8.380 nan 0.000 0.522 11 A N 1.825 124.777 122.820 0.220 0.000 2.540 11 A HA 0.413 4.730 4.320 -0.004 0.000 0.291 11 A C 0.716 178.482 177.584 0.303 0.000 1.083 11 A CA -0.630 51.522 52.037 0.192 0.000 0.650 11 A CB 0.932 20.008 19.000 0.127 0.000 1.292 11 A HN 0.390 nan 8.150 nan 0.000 0.435 12 R N 0.118 120.735 120.500 0.196 0.000 2.092 12 R HA 0.212 4.550 4.340 -0.004 0.000 0.226 12 R C 1.669 178.072 176.300 0.170 0.000 1.140 12 R CA 1.814 58.016 56.100 0.170 0.000 0.910 12 R CB -0.709 29.633 30.300 0.070 0.000 0.822 12 R HN 1.792 nan 8.270 nan 0.000 0.433 13 G N 0.463 109.365 108.800 0.169 0.000 2.574 13 G HA2 -0.394 3.564 3.960 -0.004 0.000 0.295 13 G HA3 -0.394 3.564 3.960 -0.004 0.000 0.295 13 G C 0.356 175.239 174.900 -0.028 0.000 1.300 13 G CA 0.824 46.034 45.100 0.183 0.000 0.944 13 G HN 0.450 nan 8.290 nan 0.000 0.551 14 R N -0.782 119.645 120.500 -0.122 0.000 2.307 14 R HA 0.156 4.494 4.340 -0.004 0.000 0.199 14 R C 2.497 178.609 176.300 -0.313 0.000 1.000 14 R CA 1.220 57.218 56.100 -0.171 0.000 1.023 14 R CB -0.153 30.096 30.300 -0.085 0.000 0.908 14 R HN 0.419 nan 8.270 nan 0.000 0.473 15 M N 0.669 119.885 119.600 -0.639 0.000 2.388 15 M HA -0.020 4.458 4.480 -0.004 0.000 0.265 15 M C 1.728 177.928 176.300 -0.167 0.000 1.088 15 M CA 1.469 56.474 55.300 -0.492 0.000 1.134 15 M CB 0.177 32.334 32.600 -0.738 0.000 1.384 15 M HN -0.142 nan 8.290 nan 0.000 0.447 16 E N -0.170 120.012 120.200 -0.031 0.000 2.085 16 E HA -0.208 4.139 4.350 -0.004 0.000 0.194 16 E C 2.204 178.964 176.600 0.266 0.000 0.994 16 E CA 2.019 58.530 56.400 0.184 0.000 0.801 16 E CB -0.612 29.271 29.700 0.306 0.000 0.743 16 E HN 0.747 nan 8.360 nan 0.000 0.453 17 C N -0.635 118.772 119.300 0.178 0.000 2.422 17 C HA 0.020 4.478 4.460 -0.004 0.000 0.279 17 C C 2.514 177.587 174.990 0.138 0.000 1.305 17 C CA 0.215 59.346 59.018 0.189 0.000 1.757 17 C CB -1.253 26.511 27.740 0.040 0.000 1.962 17 C HN 0.360 nan 8.230 nan 0.000 0.499 18 I N 1.115 121.690 120.570 0.008 0.000 2.333 18 I HA -0.087 4.081 4.170 -0.004 0.000 0.246 18 I C 3.097 179.095 176.117 -0.199 0.000 1.106 18 I CA 1.242 62.494 61.300 -0.079 0.000 1.411 18 I CB -0.443 37.475 38.000 -0.137 0.000 1.082 18 I HN 0.234 nan 8.210 nan 0.000 0.420 19 R N -0.164 120.195 120.500 -0.236 0.000 2.083 19 R HA -0.217 4.120 4.340 -0.004 0.000 0.237 19 R C 2.159 178.182 176.300 -0.460 0.000 1.137 19 R CA 2.059 57.905 56.100 -0.423 0.000 0.951 19 R CB -0.567 29.689 30.300 -0.073 0.000 0.851 19 R HN 0.363 nan 8.270 nan 0.000 0.434 20 W N 0.752 121.878 121.300 -0.291 0.000 2.335 20 W HA -0.199 4.458 4.660 -0.004 0.000 0.311 20 W C 2.141 178.489 176.519 -0.286 0.000 1.213 20 W CA 0.590 57.733 57.345 -0.337 0.000 1.274 20 W CB -0.390 29.049 29.460 -0.036 0.000 1.148 20 W HN 0.087 nan 8.180 nan 0.000 0.498 21 L N 0.065 121.333 121.223 0.074 0.000 2.017 21 L HA -0.168 4.170 4.340 -0.004 0.000 0.208 21 L C 2.137 178.951 176.870 -0.093 0.000 1.073 21 L CA 1.855 56.695 54.840 0.000 0.000 0.745 21 L CB -1.158 40.922 42.059 0.035 0.000 0.894 21 L HN -0.002 nan 8.230 nan 0.000 0.432 22 L N -0.872 120.258 121.223 -0.154 0.000 2.017 22 L HA -0.206 4.132 4.340 -0.004 0.000 0.208 22 L C 2.657 179.432 176.870 -0.159 0.000 1.073 22 L CA 1.295 56.035 54.840 -0.167 0.000 0.745 22 L CB -0.939 41.015 42.059 -0.175 0.000 0.894 22 L HN 0.364 nan 8.230 nan 0.000 0.432 23 A N -0.030 122.651 122.820 -0.231 0.000 1.908 23 A HA -0.196 4.122 4.320 -0.004 0.000 0.218 23 A C 2.496 179.965 177.584 -0.192 0.000 1.181 23 A CA 1.833 53.682 52.037 -0.312 0.000 0.627 23 A CB -0.723 17.693 19.000 -0.973 0.000 0.818 23 A HN 0.423 nan 8.150 nan 0.000 0.445 24 A N -0.413 122.331 122.820 -0.128 0.000 1.969 24 A HA 0.249 4.567 4.320 -0.004 0.000 0.218 24 A C 2.322 179.855 177.584 -0.084 0.000 1.169 24 A CA 1.707 53.724 52.037 -0.033 0.000 0.635 24 A CB -0.750 18.269 19.000 0.032 0.000 0.810 24 A HN 1.077 nan 8.150 nan 0.000 0.445 25 A N -1.634 121.096 122.820 -0.151 0.000 2.206 25 A HA 0.381 4.699 4.320 -0.004 0.000 0.211 25 A C 1.824 179.265 177.584 -0.238 0.000 1.158 25 A CA 1.259 53.163 52.037 -0.221 0.000 0.761 25 A CB -0.972 17.780 19.000 -0.413 0.000 0.801 25 A HN 1.882 nan 8.150 nan 0.000 0.473 26 G N -1.507 107.184 108.800 -0.182 0.000 2.147 26 G HA2 -0.180 3.777 3.960 -0.004 0.000 0.244 26 G HA3 -0.180 3.777 3.960 -0.004 0.000 0.244 26 G C 0.043 174.839 174.900 -0.172 0.000 1.005 26 G CA 0.191 45.205 45.100 -0.142 0.000 0.713 26 G HN 0.835 nan 8.290 nan 0.000 0.515 27 V N 1.034 120.808 119.914 -0.232 0.000 2.383 27 V HA 0.342 4.460 4.120 -0.004 0.000 0.275 27 V C 0.718 176.787 176.094 -0.042 0.000 1.036 27 V CA -0.736 61.445 62.300 -0.198 0.000 0.889 27 V CB 1.465 33.051 31.823 -0.395 0.000 0.985 27 V HN 0.408 nan 8.190 nan 0.000 0.459 28 E N 4.687 124.856 120.200 -0.052 0.000 2.373 28 E HA 0.451 4.799 4.350 -0.004 0.000 0.267 28 E C -0.866 175.738 176.600 0.006 0.000 1.032 28 E CA 0.019 56.358 56.400 -0.102 0.000 0.889 28 E CB 1.015 30.651 29.700 -0.108 0.000 0.984 28 E HN 0.606 nan 8.360 nan 0.000 0.425 29 F N -0.880 119.032 119.950 -0.064 0.000 2.643 29 F HA 0.554 5.079 4.527 -0.003 0.000 0.314 29 F C -0.522 175.236 175.800 -0.070 0.000 1.096 29 F CA -1.190 56.774 58.000 -0.060 0.000 0.953 29 F CB 1.101 40.061 39.000 -0.067 0.000 1.345 29 F HN 0.205 nan 8.300 nan 0.000 0.468 30 E N 0.330 120.622 120.200 0.154 0.000 2.235 30 E HA 0.507 4.855 4.350 -0.004 0.000 0.265 30 E C -1.429 175.189 176.600 0.029 0.000 0.940 30 E CA -1.117 55.289 56.400 0.010 0.000 0.819 30 E CB 2.503 32.173 29.700 -0.049 0.000 1.206 30 E HN 0.649 nan 8.360 nan 0.000 0.409 31 E N 1.063 121.170 120.200 -0.155 0.000 2.248 31 E HA 0.328 4.676 4.350 -0.004 0.000 0.267 31 E C -1.003 175.241 176.600 -0.592 0.000 0.877 31 E CA -0.720 55.446 56.400 -0.391 0.000 0.759 31 E CB 2.141 31.498 29.700 -0.570 0.000 1.182 31 E HN 0.099 nan 8.360 nan 0.000 0.418 32 K N 2.898 122.946 120.400 -0.588 0.000 2.464 32 K HA 0.295 4.612 4.320 -0.004 0.000 0.252 32 K C -1.063 175.366 176.600 -0.284 0.000 1.000 32 K CA -0.521 55.519 56.287 -0.413 0.000 0.951 32 K CB 0.635 32.909 32.500 -0.376 0.000 1.183 32 K HN 0.285 nan 8.250 nan 0.000 0.445 33 F N 2.618 122.581 119.950 0.022 0.000 2.429 33 F HA 0.221 4.746 4.527 -0.004 0.000 0.348 33 F C 1.038 176.867 175.800 0.049 0.000 1.109 33 F CA -0.572 57.456 58.000 0.046 0.000 1.232 33 F CB 0.346 39.395 39.000 0.082 0.000 1.157 33 F HN 0.246 nan 8.300 nan 0.000 0.564 34 I N 3.700 124.397 120.570 0.212 0.000 2.301 34 I HA 0.122 4.290 4.170 -0.004 0.000 0.292 34 I C 0.632 176.963 176.117 0.356 0.000 1.046 34 I CA 0.213 61.595 61.300 0.137 0.000 1.282 34 I CB 0.845 38.692 38.000 -0.255 0.000 1.409 34 I HN 0.723 nan 8.210 nan 0.000 0.484 35 Q N 3.505 123.518 119.800 0.356 0.000 2.378 35 Q HA 0.126 4.464 4.340 -0.004 0.000 0.229 35 Q C 0.248 176.460 176.000 0.354 0.000 0.882 35 Q CA 0.093 56.113 55.803 0.361 0.000 0.936 35 Q CB 0.835 29.701 28.738 0.214 0.000 1.092 35 Q HN 0.793 nan 8.270 nan 0.000 0.535 36 S N -1.308 114.579 115.700 0.311 0.000 2.588 36 S HA 0.381 4.849 4.470 -0.004 0.000 0.275 36 S C -2.599 172.117 174.600 0.193 0.000 1.130 36 S CA -1.423 56.804 58.200 0.045 0.000 0.855 36 S CB 1.923 65.115 63.200 -0.013 0.000 1.116 36 S HN -0.299 nan 8.310 nan 0.000 0.472 37 P HA -0.088 nan 4.420 nan 0.000 0.217 37 P C 0.824 178.195 177.300 0.118 0.000 1.148 37 P CA 1.341 64.522 63.100 0.134 0.000 0.828 37 P CB 0.043 31.708 31.700 -0.057 0.000 0.783 38 E N -0.668 119.567 120.200 0.059 0.000 2.077 38 E HA -0.168 4.180 4.350 -0.004 0.000 0.193 38 E C 1.753 178.398 176.600 0.074 0.000 0.989 38 E CA 1.146 57.576 56.400 0.049 0.000 0.800 38 E CB -0.989 28.727 29.700 0.026 0.000 0.746 38 E HN 0.282 nan 8.360 nan 0.000 0.452 39 D N 0.020 120.486 120.400 0.110 0.000 2.104 39 D HA -0.148 4.489 4.640 -0.004 0.000 0.194 39 D C 1.951 178.305 176.300 0.090 0.000 0.994 39 D CA 0.727 54.792 54.000 0.109 0.000 0.830 39 D CB -0.263 40.627 40.800 0.149 0.000 0.959 39 D HN 0.090 nan 8.370 nan 0.000 0.452 40 L N 1.417 122.717 121.223 0.129 0.000 2.017 40 L HA -0.132 4.205 4.340 -0.004 0.000 0.208 40 L C 1.980 178.884 176.870 0.057 0.000 1.073 40 L CA 1.747 56.637 54.840 0.084 0.000 0.745 40 L CB -0.519 41.631 42.059 0.151 0.000 0.894 40 L HN -0.165 nan 8.230 nan 0.000 0.432 41 E N 0.051 120.291 120.200 0.067 0.000 2.118 41 E HA -0.283 4.064 4.350 -0.004 0.000 0.195 41 E C 2.202 178.815 176.600 0.022 0.000 0.992 41 E CA 1.254 57.678 56.400 0.041 0.000 0.804 41 E CB -0.203 29.519 29.700 0.038 0.000 0.741 41 E HN 0.538 nan 8.360 nan 0.000 0.458 42 K N 0.461 120.875 120.400 0.024 0.000 2.097 42 K HA -0.062 4.256 4.320 -0.004 0.000 0.205 42 K C 2.342 178.937 176.600 -0.008 0.000 1.050 42 K CA 0.512 56.806 56.287 0.011 0.000 0.938 42 K CB -0.039 32.472 32.500 0.020 0.000 0.718 42 K HN 0.061 nan 8.250 nan 0.000 0.442 43 L N 0.942 122.155 121.223 -0.016 0.000 2.017 43 L HA -0.228 4.110 4.340 -0.004 0.000 0.208 43 L C 2.431 179.268 176.870 -0.056 0.000 1.073 43 L CA 1.575 56.379 54.840 -0.060 0.000 0.745 43 L CB -0.342 41.668 42.059 -0.081 0.000 0.894 43 L HN 0.169 nan 8.230 nan 0.000 0.432 44 K N 0.181 120.563 120.400 -0.029 0.000 2.002 44 K HA -0.200 4.118 4.320 -0.004 0.000 0.209 44 K C 2.126 178.712 176.600 -0.024 0.000 1.048 44 K CA 1.471 57.745 56.287 -0.022 0.000 0.930 44 K CB -0.168 32.334 32.500 0.002 0.000 0.714 44 K HN 0.221 nan 8.250 nan 0.000 0.438 45 K N 0.809 121.200 120.400 -0.014 0.000 2.152 45 K HA -0.143 4.175 4.320 -0.004 0.000 0.206 45 K C 1.085 177.672 176.600 -0.021 0.000 1.048 45 K CA 1.372 57.651 56.287 -0.013 0.000 0.933 45 K CB -0.059 32.437 32.500 -0.006 0.000 0.721 45 K HN 0.125 nan 8.250 nan 0.000 0.447 46 D N -0.299 120.084 120.400 -0.028 0.000 2.324 46 D HA 0.050 4.688 4.640 -0.004 0.000 0.235 46 D C 0.546 176.818 176.300 -0.046 0.000 1.095 46 D CA 0.479 54.460 54.000 -0.033 0.000 0.871 46 D CB 0.240 41.021 40.800 -0.033 0.000 0.906 46 D HN 0.358 nan 8.370 nan 0.000 0.522 47 G N 1.351 110.121 108.800 -0.050 0.000 2.246 47 G HA2 -0.321 3.637 3.960 -0.004 0.000 0.273 47 G HA3 -0.321 3.637 3.960 -0.004 0.000 0.273 47 G C 0.945 175.794 174.900 -0.084 0.000 1.055 47 G CA 0.015 45.077 45.100 -0.063 0.000 0.851 47 G HN 0.298 nan 8.290 nan 0.000 0.500 48 N N -0.781 117.860 118.700 -0.097 0.000 2.405 48 N HA 0.106 4.843 4.740 -0.004 0.000 0.175 48 N C 0.820 176.250 175.510 -0.133 0.000 1.051 48 N CA 0.527 53.498 53.050 -0.132 0.000 0.899 48 N CB 0.354 38.728 38.487 -0.188 0.000 1.000 48 N HN 0.500 nan 8.380 nan 0.000 0.451 49 L N 1.456 122.613 121.223 -0.110 0.000 2.316 49 L HA 0.372 4.710 4.340 -0.004 0.000 0.280 49 L C 1.443 178.229 176.870 -0.140 0.000 1.006 49 L CA -0.276 54.507 54.840 -0.095 0.000 0.836 49 L CB 2.016 44.049 42.059 -0.043 0.000 1.221 49 L HN -0.093 nan 8.230 nan 0.000 0.418 50 M N 2.771 122.223 119.600 -0.246 0.000 2.144 50 M HA -0.146 4.331 4.480 -0.004 0.000 0.260 50 M C 0.224 176.155 176.300 -0.614 0.000 1.067 50 M CA 2.350 57.348 55.300 -0.504 0.000 1.095 50 M CB 0.144 32.284 32.600 -0.768 0.000 1.365 50 M HN 0.490 nan 8.290 nan 0.000 0.406 51 F N 0.375 120.326 119.950 0.001 0.000 2.791 51 F HA 0.263 4.786 4.527 -0.006 0.000 0.308 51 F C -0.001 175.810 175.800 0.018 0.000 1.138 51 F CA -0.900 57.107 58.000 0.011 0.000 1.294 51 F CB -0.103 38.907 39.000 0.017 0.000 0.975 51 F HN 0.121 nan 8.300 nan 0.000 0.512 52 D N 1.045 121.509 120.400 0.106 0.000 2.811 52 D HA -0.222 4.416 4.640 -0.004 0.000 0.231 52 D C 0.023 176.387 176.300 0.106 0.000 1.157 52 D CA 0.999 55.047 54.000 0.081 0.000 0.716 52 D CB -0.956 39.891 40.800 0.079 0.000 1.077 52 D HN 0.445 nan 8.370 nan 0.000 0.428 53 Q N -1.242 118.635 119.800 0.129 0.000 2.451 53 Q HA 0.705 5.043 4.340 -0.004 0.000 0.281 53 Q C -0.027 176.045 176.000 0.121 0.000 1.099 53 Q CA -1.100 54.789 55.803 0.143 0.000 0.806 53 Q CB 2.850 31.694 28.738 0.177 0.000 1.419 53 Q HN 0.073 nan 8.270 nan 0.000 0.427 54 V N -2.592 117.409 119.914 0.144 0.000 3.103 54 V HA 0.688 4.806 4.120 -0.004 0.000 0.318 54 V C -2.633 173.627 176.094 0.276 0.000 1.114 54 V CA -2.755 59.644 62.300 0.165 0.000 1.020 54 V CB 0.870 32.753 31.823 0.101 0.000 1.085 54 V HN 0.582 nan 8.190 nan 0.000 0.446 55 P HA 0.250 nan 4.420 nan 0.000 0.267 55 P C -0.674 176.682 177.300 0.094 0.000 1.200 55 P CA 0.089 63.273 63.100 0.139 0.000 0.772 55 P CB 0.218 31.881 31.700 -0.062 0.000 0.855 56 M N 2.953 122.611 119.600 0.097 0.000 2.326 56 M HA 0.385 4.863 4.480 -0.004 0.000 0.292 56 M C -2.067 174.297 176.300 0.107 0.000 1.081 56 M CA -0.830 54.507 55.300 0.061 0.000 0.919 56 M CB 2.166 34.762 32.600 -0.007 0.000 1.634 56 M HN 0.011 nan 8.290 nan 0.000 0.451 57 V N 4.281 124.230 119.914 0.060 0.000 2.531 57 V HA 0.423 4.540 4.120 -0.004 0.000 0.301 57 V C -0.495 175.632 176.094 0.054 0.000 1.034 57 V CA -0.730 61.609 62.300 0.065 0.000 0.865 57 V CB 2.163 33.993 31.823 0.012 0.000 0.995 57 V HN 0.796 nan 8.190 nan 0.000 0.424 58 E N 4.983 125.238 120.200 0.092 0.000 2.130 58 E HA 0.625 4.972 4.350 -0.004 0.000 0.284 58 E C -0.779 175.847 176.600 0.044 0.000 1.018 58 E CA -0.155 56.280 56.400 0.058 0.000 0.817 58 E CB 2.071 31.829 29.700 0.098 0.000 1.078 58 E HN 0.557 nan 8.360 nan 0.000 0.396 59 I N 2.518 123.096 120.570 0.013 0.000 2.680 59 I HA 0.088 4.256 4.170 -0.004 0.000 0.291 59 I C -1.326 174.798 176.117 0.012 0.000 1.244 59 I CA -0.497 60.832 61.300 0.048 0.000 1.042 59 I CB 1.606 39.670 38.000 0.107 0.000 1.277 59 I HN 0.405 nan 8.210 nan 0.000 0.423 60 D N 5.833 126.268 120.400 0.058 0.000 2.689 60 D HA -0.184 4.454 4.640 -0.004 0.000 0.237 60 D C 0.969 177.268 176.300 -0.002 0.000 1.148 60 D CA 1.792 55.821 54.000 0.049 0.000 0.656 60 D CB -1.173 39.697 40.800 0.117 0.000 1.050 60 D HN 1.261 nan 8.370 nan 0.000 0.426 61 G N -1.499 107.298 108.800 -0.006 0.000 2.184 61 G HA2 -0.357 3.601 3.960 -0.004 0.000 0.264 61 G HA3 -0.357 3.601 3.960 -0.004 0.000 0.264 61 G C 0.381 175.253 174.900 -0.047 0.000 0.975 61 G CA 0.815 45.903 45.100 -0.020 0.000 0.642 61 G HN 0.479 nan 8.290 nan 0.000 0.536 62 M N -0.699 118.855 119.600 -0.076 0.000 2.644 62 M HA 0.557 5.035 4.480 -0.004 0.000 0.316 62 M C -0.002 176.246 176.300 -0.087 0.000 1.200 62 M CA -0.592 54.644 55.300 -0.106 0.000 0.944 62 M CB 1.979 34.467 32.600 -0.186 0.000 1.691 62 M HN -0.060 nan 8.290 nan 0.000 0.471 63 K N 2.166 122.512 120.400 -0.089 0.000 2.478 63 K HA 0.434 4.751 4.320 -0.004 0.000 0.236 63 K C -1.595 174.952 176.600 -0.088 0.000 1.021 63 K CA -0.582 55.658 56.287 -0.078 0.000 1.010 63 K CB 1.016 33.462 32.500 -0.090 0.000 1.331 63 K HN 0.360 nan 8.250 nan 0.000 0.470 64 L N 4.063 125.237 121.223 -0.081 0.000 2.290 64 L HA 0.283 4.621 4.340 -0.004 0.000 0.284 64 L C -0.230 176.625 176.870 -0.024 0.000 1.078 64 L CA -0.345 54.451 54.840 -0.073 0.000 0.815 64 L CB 1.190 43.185 42.059 -0.106 0.000 1.162 64 L HN 0.324 nan 8.230 nan 0.000 0.435 65 V N 2.025 121.940 119.914 0.001 0.000 3.166 65 V HA 0.715 4.832 4.120 -0.004 0.000 0.317 65 V C -0.978 175.174 176.094 0.097 0.000 1.136 65 V CA -0.894 61.439 62.300 0.055 0.000 1.035 65 V CB 1.732 33.602 31.823 0.080 0.000 1.110 65 V HN 0.719 nan 8.190 nan 0.000 0.450 66 Q N 0.149 120.020 119.800 0.118 0.000 2.476 66 Q HA -0.127 4.211 4.340 -0.004 0.000 0.256 66 Q C 0.899 176.931 176.000 0.052 0.000 1.269 66 Q CA 0.828 56.691 55.803 0.099 0.000 0.627 66 Q CB -1.597 27.216 28.738 0.125 0.000 0.751 66 Q HN 1.211 nan 8.270 nan 0.000 0.317 67 T N 1.978 116.549 114.554 0.027 0.000 2.620 67 T HA -0.273 4.074 4.350 -0.004 0.000 0.267 67 T C 1.695 176.395 174.700 -0.000 0.000 1.044 67 T CA 2.103 64.200 62.100 -0.005 0.000 1.161 67 T CB -0.020 68.831 68.868 -0.029 0.000 0.862 67 T HN 0.474 nan 8.240 nan 0.000 0.438 68 R N 0.867 121.371 120.500 0.007 0.000 2.120 68 R HA 0.084 4.421 4.340 -0.004 0.000 0.234 68 R C 2.856 179.186 176.300 0.050 0.000 1.123 68 R CA 1.127 57.235 56.100 0.014 0.000 0.975 68 R CB -0.464 29.847 30.300 0.018 0.000 0.866 68 R HN 0.411 nan 8.270 nan 0.000 0.446 69 A N 1.261 124.119 122.820 0.063 0.000 1.898 69 A HA -0.128 4.190 4.320 -0.004 0.000 0.216 69 A C 2.127 179.771 177.584 0.099 0.000 1.181 69 A CA 1.157 53.246 52.037 0.086 0.000 0.620 69 A CB -0.388 18.658 19.000 0.077 0.000 0.819 69 A HN 0.159 nan 8.150 nan 0.000 0.442 70 I N -0.394 120.217 120.570 0.070 0.000 2.202 70 I HA -0.243 3.925 4.170 -0.004 0.000 0.242 70 I C 2.394 178.575 176.117 0.106 0.000 1.091 70 I CA 1.059 62.407 61.300 0.079 0.000 1.368 70 I CB -0.352 37.666 38.000 0.031 0.000 1.058 70 I HN 0.275 nan 8.210 nan 0.000 0.410 71 L N 0.533 121.789 121.223 0.056 0.000 2.042 71 L HA -0.245 4.093 4.340 -0.004 0.000 0.210 71 L C 2.322 179.206 176.870 0.023 0.000 1.076 71 L CA 1.356 56.218 54.840 0.037 0.000 0.749 71 L CB -0.791 41.266 42.059 -0.002 0.000 0.893 71 L HN 0.331 nan 8.230 nan 0.000 0.432 72 N N -0.726 118.011 118.700 0.060 0.000 2.120 72 N HA -0.239 4.499 4.740 -0.004 0.000 0.188 72 N C 1.688 177.311 175.510 0.187 0.000 1.024 72 N CA 1.269 54.391 53.050 0.120 0.000 0.852 72 N CB -0.484 38.155 38.487 0.252 0.000 1.003 72 N HN 0.329 nan 8.380 nan 0.000 0.424 73 Y N 1.359 121.701 120.300 0.070 0.000 2.163 73 Y HA -0.019 4.528 4.550 -0.006 0.000 0.288 73 Y C 2.144 178.062 175.900 0.030 0.000 1.136 73 Y CA 1.279 59.410 58.100 0.050 0.000 1.147 73 Y CB -0.374 38.103 38.460 0.027 0.000 0.987 73 Y HN -0.042 nan 8.280 nan 0.000 0.509 74 I N 0.033 120.666 120.570 0.105 0.000 2.226 74 I HA -0.341 3.827 4.170 -0.004 0.000 0.245 74 I C 2.656 178.796 176.117 0.038 0.000 1.100 74 I CA 1.240 62.587 61.300 0.078 0.000 1.374 74 I CB -0.759 37.347 38.000 0.177 0.000 1.057 74 I HN 0.334 nan 8.210 nan 0.000 0.413 75 A N 0.266 123.081 122.820 -0.008 0.000 1.908 75 A HA -0.218 4.099 4.320 -0.004 0.000 0.218 75 A C 2.397 179.999 177.584 0.030 0.000 1.181 75 A CA 2.553 54.560 52.037 -0.050 0.000 0.627 75 A CB -1.100 17.697 19.000 -0.338 0.000 0.818 75 A HN 0.380 nan 8.150 nan 0.000 0.445 76 T N -0.583 114.005 114.554 0.058 0.000 2.737 76 T HA -0.125 4.223 4.350 -0.004 0.000 0.265 76 T C 2.002 176.593 174.700 -0.182 0.000 1.038 76 T CA 1.622 63.733 62.100 0.019 0.000 1.144 76 T CB -0.187 68.686 68.868 0.008 0.000 0.866 76 T HN 0.592 nan 8.240 nan 0.000 0.434 77 K N 0.117 120.269 120.400 -0.414 0.000 2.074 77 K HA -0.137 4.181 4.320 -0.004 0.000 0.209 77 K C 0.842 177.090 176.600 -0.588 0.000 1.048 77 K CA 1.505 57.414 56.287 -0.630 0.000 0.926 77 K CB -0.152 31.754 32.500 -0.990 0.000 0.713 77 K HN 0.397 nan 8.250 nan 0.000 0.444 78 Y N 1.414 121.652 120.300 -0.104 0.000 2.645 78 Y HA 0.129 4.677 4.550 -0.002 0.000 0.307 78 Y C -0.509 175.358 175.900 -0.055 0.000 1.151 78 Y CA -0.491 57.568 58.100 -0.069 0.000 1.291 78 Y CB 0.155 38.578 38.460 -0.061 0.000 1.135 78 Y HN 0.146 nan 8.280 nan 0.000 0.523 79 D N 0.216 120.632 120.400 0.027 0.000 2.708 79 D HA -0.223 4.415 4.640 -0.004 0.000 0.236 79 D C 0.232 176.551 176.300 0.032 0.000 1.146 79 D CA 0.803 54.817 54.000 0.024 0.000 0.662 79 D CB -1.202 39.603 40.800 0.009 0.000 1.059 79 D HN 0.459 nan 8.370 nan 0.000 0.428 80 L N -0.796 120.454 121.223 0.046 0.000 2.910 80 L HA 0.091 4.429 4.340 -0.004 0.000 0.252 80 L C 0.784 177.678 176.870 0.040 0.000 1.195 80 L CA -0.225 54.618 54.840 0.006 0.000 1.003 80 L CB 0.242 42.284 42.059 -0.029 0.000 1.328 80 L HN 0.023 nan 8.230 nan 0.000 0.540 81 Y N 1.037 121.318 120.300 -0.032 0.000 2.720 81 Y HA 0.479 5.030 4.550 0.001 0.000 0.277 81 Y C 1.095 176.977 175.900 -0.031 0.000 1.144 81 Y CA -0.519 57.566 58.100 -0.024 0.000 1.221 81 Y CB 0.018 38.464 38.460 -0.023 0.000 1.163 81 Y HN 0.200 nan 8.280 nan 0.000 0.537 82 G N 1.442 110.326 108.800 0.140 0.000 2.741 82 G HA2 -0.305 3.653 3.960 -0.004 0.000 0.222 82 G HA3 -0.305 3.653 3.960 -0.004 0.000 0.222 82 G C 0.716 175.622 174.900 0.010 0.000 1.364 82 G CA 0.034 45.168 45.100 0.056 0.000 0.866 82 G HN 0.424 nan 8.290 nan 0.000 0.555 83 K N -0.492 119.899 120.400 -0.015 0.000 2.391 83 K HA 0.422 4.740 4.320 -0.004 0.000 0.197 83 K C 0.365 176.938 176.600 -0.045 0.000 1.087 83 K CA 1.130 57.400 56.287 -0.028 0.000 1.012 83 K CB 0.596 33.083 32.500 -0.022 0.000 0.925 83 K HN 0.877 nan 8.250 nan 0.000 0.547 84 D N -0.286 120.081 120.400 -0.055 0.000 2.677 84 D HA 0.054 4.692 4.640 -0.004 0.000 0.298 84 D C 0.998 177.246 176.300 -0.087 0.000 1.250 84 D CA -0.876 53.084 54.000 -0.066 0.000 0.888 84 D CB 0.377 41.150 40.800 -0.045 0.000 1.397 84 D HN -0.003 nan 8.370 nan 0.000 0.461 85 M N -0.972 118.577 119.600 -0.084 0.000 2.296 85 M HA 0.008 4.486 4.480 -0.004 0.000 0.265 85 M C 1.057 177.315 176.300 -0.070 0.000 1.064 85 M CA 0.892 56.137 55.300 -0.092 0.000 1.109 85 M CB -0.373 32.182 32.600 -0.075 0.000 1.396 85 M HN 0.159 nan 8.290 nan 0.000 0.430 86 K N 1.349 121.718 120.400 -0.051 0.000 2.031 86 K HA -0.060 4.258 4.320 -0.004 0.000 0.205 86 K C 1.887 178.460 176.600 -0.046 0.000 1.049 86 K CA 1.659 57.923 56.287 -0.039 0.000 0.939 86 K CB -0.314 32.171 32.500 -0.024 0.000 0.717 86 K HN 0.569 nan 8.250 nan 0.000 0.438 87 E N 0.548 120.722 120.200 -0.042 0.000 2.110 87 E HA -0.147 4.201 4.350 -0.004 0.000 0.193 87 E C 2.120 178.694 176.600 -0.043 0.000 0.988 87 E CA 0.840 57.217 56.400 -0.038 0.000 0.804 87 E CB 0.075 29.765 29.700 -0.018 0.000 0.745 87 E HN 0.201 nan 8.360 nan 0.000 0.458 88 R N 0.102 120.566 120.500 -0.060 0.000 2.115 88 R HA -0.067 4.271 4.340 -0.004 0.000 0.230 88 R C 2.324 178.609 176.300 -0.025 0.000 1.111 88 R CA 0.883 56.949 56.100 -0.055 0.000 0.976 88 R CB -0.210 29.944 30.300 -0.244 0.000 0.870 88 R HN 0.087 nan 8.270 nan 0.000 0.445 89 A N 1.477 124.264 122.820 -0.056 0.000 1.902 89 A HA -0.133 4.185 4.320 -0.004 0.000 0.217 89 A C 2.197 179.721 177.584 -0.100 0.000 1.181 89 A CA 1.146 53.154 52.037 -0.049 0.000 0.623 89 A CB -0.493 18.481 19.000 -0.043 0.000 0.818 89 A HN 0.156 nan 8.150 nan 0.000 0.443 90 L N -0.741 120.371 121.223 -0.185 0.000 2.027 90 L HA -0.152 4.186 4.340 -0.004 0.000 0.206 90 L C 2.527 179.009 176.870 -0.648 0.000 1.074 90 L CA 1.252 55.803 54.840 -0.481 0.000 0.745 90 L CB -0.598 41.182 42.059 -0.465 0.000 0.898 90 L HN 0.356 nan 8.230 nan 0.000 0.433 91 I N 0.018 120.426 120.570 -0.270 0.000 2.208 91 I HA -0.317 3.851 4.170 -0.004 0.000 0.245 91 I C 2.149 178.299 176.117 0.055 0.000 1.097 91 I CA 1.311 62.575 61.300 -0.060 0.000 1.363 91 I CB -0.366 37.712 38.000 0.129 0.000 1.051 91 I HN 0.289 nan 8.210 nan 0.000 0.413 92 D N 0.348 120.799 120.400 0.085 0.000 2.117 92 D HA -0.205 4.432 4.640 -0.004 0.000 0.198 92 D C 2.081 178.445 176.300 0.107 0.000 0.982 92 D CA 1.280 55.355 54.000 0.126 0.000 0.828 92 D CB -0.206 40.667 40.800 0.123 0.000 0.967 92 D HN 0.319 nan 8.370 nan 0.000 0.464 93 M N -0.407 119.229 119.600 0.061 0.000 2.086 93 M HA -0.225 4.253 4.480 -0.004 0.000 0.261 93 M C 1.789 178.274 176.300 0.307 0.000 1.067 93 M CA 1.366 56.745 55.300 0.132 0.000 1.116 93 M CB -0.106 32.549 32.600 0.091 0.000 1.348 93 M HN -0.067 nan 8.290 nan 0.000 0.407 94 Y N 0.773 121.192 120.300 0.197 0.000 2.145 94 Y HA -0.152 4.397 4.550 -0.001 0.000 0.286 94 Y C 2.732 178.805 175.900 0.289 0.000 1.145 94 Y CA 1.790 60.099 58.100 0.348 0.000 1.148 94 Y CB -1.848 36.840 38.460 0.380 0.000 0.981 94 Y HN 0.327 nan 8.280 nan 0.000 0.507 95 T N 0.201 114.958 114.554 0.339 0.000 2.684 95 T HA -0.164 4.184 4.350 -0.004 0.000 0.267 95 T C 1.765 176.530 174.700 0.108 0.000 1.036 95 T CA 1.582 63.795 62.100 0.189 0.000 1.148 95 T CB -0.124 68.831 68.868 0.146 0.000 0.863 95 T HN 0.270 nan 8.240 nan 0.000 0.436 96 E N 0.651 120.930 120.200 0.131 0.000 2.110 96 E HA -0.062 4.285 4.350 -0.004 0.000 0.193 96 E C 2.547 179.219 176.600 0.119 0.000 0.988 96 E CA 1.161 57.617 56.400 0.094 0.000 0.804 96 E CB -0.731 29.027 29.700 0.097 0.000 0.745 96 E HN 0.583 nan 8.360 nan 0.000 0.458 97 G N 1.215 110.148 108.800 0.222 0.000 2.402 97 G HA2 -0.205 3.753 3.960 -0.004 0.000 0.216 97 G HA3 -0.205 3.753 3.960 -0.004 0.000 0.216 97 G C 1.773 176.742 174.900 0.115 0.000 1.162 97 G CA 0.537 45.813 45.100 0.292 0.000 0.777 97 G HN 0.188 nan 8.290 nan 0.000 0.539 98 I N 0.443 121.099 120.570 0.142 0.000 2.179 98 I HA -0.144 4.024 4.170 -0.004 0.000 0.242 98 I C 2.692 178.742 176.117 -0.112 0.000 1.088 98 I CA 0.746 62.020 61.300 -0.044 0.000 1.357 98 I CB -0.208 37.737 38.000 -0.090 0.000 1.051 98 I HN 0.126 nan 8.210 nan 0.000 0.409 99 L N 0.093 121.267 121.223 -0.081 0.000 2.083 99 L HA -0.229 4.108 4.340 -0.004 0.000 0.209 99 L C 2.126 178.943 176.870 -0.089 0.000 1.083 99 L CA 1.151 55.937 54.840 -0.090 0.000 0.752 99 L CB -0.731 41.277 42.059 -0.084 0.000 0.899 99 L HN 0.241 nan 8.230 nan 0.000 0.433 100 D N 0.111 120.457 120.400 -0.089 0.000 2.104 100 D HA -0.189 4.449 4.640 -0.004 0.000 0.194 100 D C 2.029 178.207 176.300 -0.203 0.000 0.994 100 D CA 1.162 55.105 54.000 -0.096 0.000 0.830 100 D CB -0.095 40.695 40.800 -0.016 0.000 0.959 100 D HN 0.125 nan 8.370 nan 0.000 0.452 101 L N 0.352 121.322 121.223 -0.421 0.000 2.109 101 L HA -0.042 4.296 4.340 -0.004 0.000 0.207 101 L C 2.107 178.865 176.870 -0.187 0.000 1.086 101 L CA 1.550 56.121 54.840 -0.449 0.000 0.760 101 L CB -0.768 40.839 42.059 -0.754 0.000 0.910 101 L HN -0.077 nan 8.230 nan 0.000 0.437 102 T N -0.588 113.889 114.554 -0.127 0.000 2.746 102 T HA -0.231 4.117 4.350 -0.004 0.000 0.267 102 T C 1.721 176.394 174.700 -0.045 0.000 1.039 102 T CA 1.732 63.819 62.100 -0.021 0.000 1.142 102 T CB -0.101 68.782 68.868 0.026 0.000 0.866 102 T HN 0.498 nan 8.240 nan 0.000 0.444 103 E N 0.496 120.660 120.200 -0.060 0.000 2.051 103 E HA -0.116 4.232 4.350 -0.004 0.000 0.192 103 E C 2.262 178.833 176.600 -0.048 0.000 0.991 103 E CA 0.949 57.319 56.400 -0.050 0.000 0.799 103 E CB -0.209 29.466 29.700 -0.041 0.000 0.748 103 E HN 0.411 nan 8.360 nan 0.000 0.449 104 M N 0.397 119.967 119.600 -0.049 0.000 2.106 104 M HA -0.207 4.271 4.480 -0.004 0.000 0.259 104 M C 2.039 178.322 176.300 -0.029 0.000 1.068 104 M CA 1.609 56.891 55.300 -0.029 0.000 1.100 104 M CB -0.088 32.499 32.600 -0.021 0.000 1.351 104 M HN 0.217 nan 8.290 nan 0.000 0.404 105 I N -0.737 119.811 120.570 -0.037 0.000 2.233 105 I HA -0.152 4.016 4.170 -0.004 0.000 0.243 105 I C 2.491 178.572 176.117 -0.060 0.000 1.093 105 I CA 1.287 62.568 61.300 -0.032 0.000 1.380 105 I CB -0.892 37.101 38.000 -0.011 0.000 1.067 105 I HN 0.420 nan 8.210 nan 0.000 0.413 106 G N -0.285 108.461 108.800 -0.089 0.000 2.422 106 G HA2 -0.267 3.691 3.960 -0.004 0.000 0.218 106 G HA3 -0.267 3.691 3.960 -0.004 0.000 0.218 106 G C 1.565 176.415 174.900 -0.084 0.000 1.140 106 G CA 0.387 45.417 45.100 -0.118 0.000 0.775 106 G HN 0.266 nan 8.290 nan 0.000 0.545 107 Q N -0.196 119.567 119.800 -0.061 0.000 2.291 107 Q HA 0.139 4.477 4.340 -0.004 0.000 0.205 107 Q C 2.519 178.495 176.000 -0.040 0.000 0.970 107 Q CA 0.443 56.217 55.803 -0.048 0.000 0.876 107 Q CB -0.270 28.448 28.738 -0.033 0.000 0.935 107 Q HN 0.535 nan 8.270 nan 0.000 0.455 108 L N -0.561 120.640 121.223 -0.036 0.000 1.990 108 L HA -0.211 4.126 4.340 -0.004 0.000 0.213 108 L C 2.076 178.929 176.870 -0.029 0.000 1.072 108 L CA 1.475 56.299 54.840 -0.026 0.000 0.755 108 L CB -1.001 41.047 42.059 -0.020 0.000 0.889 108 L HN 0.238 nan 8.230 nan 0.000 0.432 109 V N -2.535 117.355 119.914 -0.041 0.000 3.186 109 V HA -0.080 4.038 4.120 -0.004 0.000 0.270 109 V C 1.193 177.262 176.094 -0.042 0.000 1.149 109 V CA 0.818 63.094 62.300 -0.040 0.000 1.160 109 V CB -1.132 30.660 31.823 -0.052 0.000 0.758 109 V HN 0.187 nan 8.190 nan 0.000 0.516 113 P HA -0.161 nan 4.420 nan 0.000 0.219 113 P C 0.074 177.375 177.300 0.003 0.000 1.144 113 P CA 1.403 64.504 63.100 0.002 0.000 0.806 113 P CB -0.056 31.645 31.700 0.002 0.000 0.771 114 D N -2.663 117.738 120.400 0.003 0.000 2.738 114 D HA 0.093 4.731 4.640 -0.004 0.000 0.246 114 D C 0.982 177.284 176.300 0.004 0.000 1.270 114 D CA -0.232 53.771 54.000 0.004 0.000 0.833 114 D CB -0.018 40.784 40.800 0.004 0.000 1.040 114 D HN 0.135 nan 8.370 nan 0.000 0.487 115 Q N -0.857 118.945 119.800 0.004 0.000 2.399 115 Q HA 0.142 4.480 4.340 -0.004 0.000 0.205 115 Q C 1.655 177.658 176.000 0.004 0.000 0.733 115 Q CA -0.411 55.394 55.803 0.004 0.000 0.916 115 Q CB 0.367 29.107 28.738 0.004 0.000 1.299 115 Q HN 0.089 nan 8.270 nan 0.000 0.455 116 R N 1.694 122.195 120.500 0.002 0.000 2.140 116 R HA -0.286 4.051 4.340 -0.004 0.000 0.250 116 R C 1.904 178.207 176.300 0.005 0.000 1.150 116 R CA 2.220 58.321 56.100 0.002 0.000 0.966 116 R CB 0.063 30.363 30.300 -0.001 0.000 0.869 116 R HN 0.105 nan 8.270 nan 0.000 0.445 117 E N 0.183 120.386 120.200 0.006 0.000 2.033 117 E HA -0.204 4.144 4.350 -0.004 0.000 0.199 117 E C 1.684 178.290 176.600 0.010 0.000 1.011 117 E CA 2.230 58.634 56.400 0.008 0.000 0.815 117 E CB -0.434 29.270 29.700 0.007 0.000 0.755 117 E HN 0.439 nan 8.360 nan 0.000 0.451 118 A N 0.545 123.371 122.820 0.009 0.000 1.897 118 A HA -0.120 4.198 4.320 -0.004 0.000 0.215 118 A C 2.073 179.665 177.584 0.013 0.000 1.181 118 A CA 1.595 53.639 52.037 0.011 0.000 0.620 118 A CB -0.443 18.563 19.000 0.010 0.000 0.821 118 A HN 0.122 nan 8.150 nan 0.000 0.443 119 K N -0.253 120.154 120.400 0.012 0.000 2.097 119 K HA -0.096 4.222 4.320 -0.004 0.000 0.206 119 K C 1.994 178.604 176.600 0.016 0.000 1.049 119 K CA 1.822 58.117 56.287 0.013 0.000 0.933 119 K CB -0.989 31.515 32.500 0.007 0.000 0.717 119 K HN 0.507 nan 8.250 nan 0.000 0.442 120 T N 1.298 115.861 114.554 0.014 0.000 2.821 120 T HA -0.059 4.289 4.350 -0.004 0.000 0.267 120 T C 1.987 176.702 174.700 0.024 0.000 1.046 120 T CA 1.285 63.396 62.100 0.018 0.000 1.139 120 T CB -0.134 68.743 68.868 0.014 0.000 0.871 120 T HN 0.312 nan 8.240 nan 0.000 0.454 121 A N 1.272 124.106 122.820 0.023 0.000 1.930 121 A HA 0.039 4.356 4.320 -0.004 0.000 0.217 121 A C 2.212 179.816 177.584 0.032 0.000 1.175 121 A CA 1.074 53.127 52.037 0.026 0.000 0.627 121 A CB -0.721 18.292 19.000 0.021 0.000 0.815 121 A HN 0.397 nan 8.150 nan 0.000 0.443 122 L N -0.080 121.161 121.223 0.031 0.000 1.994 122 L HA -0.057 4.281 4.340 -0.004 0.000 0.208 122 L C 2.682 179.583 176.870 0.052 0.000 1.071 122 L CA 2.322 57.184 54.840 0.037 0.000 0.745 122 L CB -0.937 41.142 42.059 0.033 0.000 0.892 122 L HN 0.332 nan 8.230 nan 0.000 0.431 123 A N -0.519 122.330 122.820 0.049 0.000 1.883 123 A HA -0.267 4.051 4.320 -0.004 0.000 0.217 123 A C 2.343 179.970 177.584 0.071 0.000 1.186 123 A CA 2.202 54.274 52.037 0.058 0.000 0.624 123 A CB -0.611 18.411 19.000 0.036 0.000 0.822 123 A HN 0.540 nan 8.150 nan 0.000 0.444 124 K N -0.827 119.608 120.400 0.059 0.000 2.057 124 K HA -0.198 4.120 4.320 -0.004 0.000 0.207 124 K C 1.868 178.514 176.600 0.077 0.000 1.049 124 K CA 1.614 57.940 56.287 0.066 0.000 0.931 124 K CB -0.269 32.263 32.500 0.054 0.000 0.714 124 K HN 0.610 nan 8.250 nan 0.000 0.440 125 D N 0.526 120.966 120.400 0.066 0.000 2.097 125 D HA -0.151 4.486 4.640 -0.004 0.000 0.195 125 D C 2.008 178.352 176.300 0.074 0.000 0.989 125 D CA 1.132 55.169 54.000 0.061 0.000 0.827 125 D CB 0.257 41.083 40.800 0.043 0.000 0.966 125 D HN -0.052 nan 8.370 nan 0.000 0.456 126 R N -0.041 120.517 120.500 0.097 0.000 2.091 126 R HA -0.080 4.258 4.340 -0.004 0.000 0.238 126 R C 2.401 178.830 176.300 0.215 0.000 1.136 126 R CA 1.453 57.640 56.100 0.146 0.000 0.959 126 R CB -1.397 29.057 30.300 0.256 0.000 0.856 126 R HN 0.330 nan 8.270 nan 0.000 0.437 127 T N 2.071 116.744 114.554 0.198 0.000 2.652 127 T HA -0.172 4.176 4.350 -0.004 0.000 0.267 127 T C 1.781 176.548 174.700 0.111 0.000 1.039 127 T CA 2.138 64.340 62.100 0.170 0.000 1.153 127 T CB -0.110 68.822 68.868 0.107 0.000 0.863 127 T HN 0.477 nan 8.240 nan 0.000 0.428 128 K N 0.746 121.226 120.400 0.133 0.000 2.228 128 K HA 0.084 4.402 4.320 -0.004 0.000 0.202 128 K C 1.651 178.371 176.600 0.199 0.000 1.051 128 K CA 1.052 57.468 56.287 0.214 0.000 0.960 128 K CB 0.003 32.630 32.500 0.212 0.000 0.743 128 K HN 0.175 nan 8.250 nan 0.000 0.458 129 N N 0.396 119.152 118.700 0.093 0.000 2.322 129 N HA 0.019 4.757 4.740 -0.004 0.000 0.181 129 N C 1.389 176.874 175.510 -0.042 0.000 1.088 129 N CA 0.402 53.478 53.050 0.044 0.000 0.885 129 N CB 0.639 39.138 38.487 0.021 0.000 1.013 129 N HN 0.310 nan 8.380 nan 0.000 0.472 130 R N -0.718 119.716 120.500 -0.110 0.000 2.107 130 R HA 0.141 4.479 4.340 -0.004 0.000 0.195 130 R C 1.384 177.441 176.300 -0.403 0.000 1.214 130 R CA 0.222 56.134 56.100 -0.315 0.000 1.129 130 R CB -0.129 29.868 30.300 -0.506 0.000 1.045 130 R HN -0.084 nan 8.270 nan 0.000 0.489 131 Y N 1.356 121.603 120.300 -0.089 0.000 2.153 131 Y HA -0.003 4.544 4.550 -0.005 0.000 0.289 131 Y C 2.213 178.022 175.900 -0.152 0.000 1.119 131 Y CA 1.200 59.241 58.100 -0.099 0.000 1.116 131 Y CB -0.462 38.014 38.460 0.026 0.000 1.004 131 Y HN -0.004 nan 8.280 nan 0.000 0.501 132 L N -0.262 120.899 121.223 -0.104 0.000 2.043 132 L HA -0.188 4.150 4.340 -0.004 0.000 0.212 132 L C -0.537 175.978 176.870 -0.592 0.000 1.075 132 L CA 1.480 56.003 54.840 -0.527 0.000 0.752 132 L CB -1.865 39.496 42.059 -1.164 0.000 0.891 132 L HN 0.202 nan 8.230 nan 0.000 0.432 133 P HA -0.154 nan 4.420 nan 0.000 0.217 133 P C 1.527 178.727 177.300 -0.167 0.000 1.150 133 P CA 1.717 64.782 63.100 -0.057 0.000 0.832 133 P CB 0.011 31.739 31.700 0.047 0.000 0.787 134 A N -1.286 121.353 122.820 -0.302 0.000 1.877 134 A HA -0.193 4.125 4.320 -0.004 0.000 0.216 134 A C 1.868 179.111 177.584 -0.567 0.000 1.186 134 A CA 1.615 53.373 52.037 -0.465 0.000 0.620 134 A CB -1.768 16.840 19.000 -0.654 0.000 0.822 134 A HN 0.089 nan 8.150 nan 0.000 0.443 135 F N -0.370 119.417 119.950 -0.273 0.000 2.293 135 F HA 0.025 4.549 4.527 -0.005 0.000 0.297 135 F C 2.256 177.876 175.800 -0.300 0.000 1.089 135 F CA 1.259 59.050 58.000 -0.349 0.000 1.377 135 F CB -0.532 38.243 39.000 -0.376 0.000 1.051 135 F HN 0.321 nan 8.300 nan 0.000 0.511 136 E N 1.181 121.329 120.200 -0.085 0.000 2.085 136 E HA -0.248 4.100 4.350 -0.004 0.000 0.194 136 E C 2.183 178.747 176.600 -0.060 0.000 0.994 136 E CA 1.627 58.014 56.400 -0.022 0.000 0.801 136 E CB -0.224 29.567 29.700 0.152 0.000 0.743 136 E HN 0.289 nan 8.360 nan 0.000 0.453 137 K N -0.353 119.988 120.400 -0.098 0.000 2.097 137 K HA -0.110 4.208 4.320 -0.004 0.000 0.206 137 K C 1.957 178.454 176.600 -0.172 0.000 1.049 137 K CA 1.345 57.562 56.287 -0.117 0.000 0.933 137 K CB -0.041 32.384 32.500 -0.125 0.000 0.717 137 K HN 0.087 nan 8.250 nan 0.000 0.442 138 V N 1.784 121.562 119.914 -0.228 0.000 2.295 138 V HA -0.263 3.855 4.120 -0.004 0.000 0.246 138 V C 2.332 178.169 176.094 -0.429 0.000 1.049 138 V CA 1.664 63.806 62.300 -0.264 0.000 1.024 138 V CB -0.353 31.289 31.823 -0.303 0.000 0.648 138 V HN 0.331 nan 8.190 nan 0.000 0.447 139 L N -0.261 120.769 121.223 -0.321 0.000 2.042 139 L HA -0.240 4.098 4.340 -0.004 0.000 0.210 139 L C 2.594 179.286 176.870 -0.297 0.000 1.076 139 L CA 2.012 56.663 54.840 -0.314 0.000 0.749 139 L CB -0.633 41.366 42.059 -0.100 0.000 0.893 139 L HN 0.313 nan 8.230 nan 0.000 0.432 140 K N 0.194 120.485 120.400 -0.183 0.000 2.057 140 K HA -0.201 4.117 4.320 -0.004 0.000 0.207 140 K C 2.384 178.909 176.600 -0.125 0.000 1.049 140 K CA 1.630 57.853 56.287 -0.106 0.000 0.931 140 K CB -0.062 32.400 32.500 -0.063 0.000 0.714 140 K HN 0.347 nan 8.250 nan 0.000 0.440 141 S N 0.421 116.008 115.700 -0.189 0.000 2.402 141 S HA -0.206 4.262 4.470 -0.004 0.000 0.233 141 S C 1.579 176.152 174.600 -0.044 0.000 1.030 141 S CA 1.655 59.784 58.200 -0.120 0.000 1.003 141 S CB -0.536 62.598 63.200 -0.109 0.000 0.813 141 S HN 0.717 nan 8.310 nan 0.000 0.477 142 H N -2.283 116.812 119.070 0.042 0.000 3.360 142 H HA 0.538 5.092 4.556 -0.004 0.000 0.262 142 H C 1.414 176.769 175.328 0.045 0.000 1.149 142 H CA -0.380 55.697 56.048 0.049 0.000 1.181 142 H CB -0.549 29.254 29.762 0.069 0.000 1.564 142 H HN 0.396 nan 8.280 nan 0.000 0.565 143 G N 0.708 109.635 108.800 0.213 0.000 2.200 143 G HA2 -0.372 3.586 3.960 -0.004 0.000 0.267 143 G HA3 -0.372 3.586 3.960 -0.004 0.000 0.267 143 G C 0.079 175.123 174.900 0.240 0.000 0.993 143 G CA 0.813 46.022 45.100 0.181 0.000 0.701 143 G HN 0.620 nan 8.290 nan 0.000 0.524 144 Q N -0.749 119.322 119.800 0.452 0.000 2.256 144 Q HA 0.390 4.727 4.340 -0.004 0.000 0.232 144 Q C 0.703 176.783 176.000 0.132 0.000 0.965 144 Q CA -0.572 55.324 55.803 0.155 0.000 0.908 144 Q CB 0.651 29.322 28.738 -0.112 0.000 1.209 144 Q HN 0.145 nan 8.270 nan 0.000 0.489 145 D N -0.339 120.046 120.400 -0.024 0.000 2.269 145 D HA -0.045 4.592 4.640 -0.004 0.000 0.208 145 D C -0.354 175.732 176.300 -0.355 0.000 0.963 145 D CA 1.316 55.174 54.000 -0.237 0.000 0.864 145 D CB 0.234 40.736 40.800 -0.497 0.000 0.936 145 D HN 0.299 nan 8.370 nan 0.000 0.505 146 Y N -0.680 119.725 120.300 0.174 0.000 2.562 146 Y HA 0.299 4.847 4.550 -0.003 0.000 0.343 146 Y C 1.347 177.401 175.900 0.256 0.000 1.025 146 Y CA -0.866 57.372 58.100 0.231 0.000 1.082 146 Y CB 1.305 39.831 38.460 0.110 0.000 1.264 146 Y HN -0.370 nan 8.280 nan 0.000 0.478 147 L N 0.618 122.128 121.223 0.478 0.000 2.042 147 L HA -0.062 4.276 4.340 -0.004 0.000 0.210 147 L C -0.192 176.961 176.870 0.471 0.000 1.076 147 L CA 1.114 56.222 54.840 0.448 0.000 0.749 147 L CB -0.237 42.046 42.059 0.374 0.000 0.893 147 L HN 0.313 nan 8.230 nan 0.000 0.432 148 V N -1.393 118.705 119.914 0.307 0.000 2.789 148 V HA 0.535 4.653 4.120 -0.004 0.000 0.311 148 V C 0.720 176.861 176.094 0.078 0.000 1.073 148 V CA -0.316 62.094 62.300 0.183 0.000 0.921 148 V CB 1.354 33.261 31.823 0.140 0.000 1.009 148 V HN 0.352 nan 8.190 nan 0.000 0.426 149 G N 3.180 111.995 108.800 0.024 0.000 2.187 149 G HA2 -0.382 3.576 3.960 -0.004 0.000 0.261 149 G HA3 -0.382 3.576 3.960 -0.004 0.000 0.261 149 G C 0.617 175.516 174.900 -0.002 0.000 1.000 149 G CA 1.031 46.132 45.100 0.001 0.000 0.718 149 G HN 1.417 nan 8.290 nan 0.000 0.519 150 N N -1.624 117.078 118.700 0.003 0.000 2.708 150 N HA -0.266 4.471 4.740 -0.004 0.000 0.249 150 N C 0.325 175.921 175.510 0.145 0.000 1.097 150 N CA 1.534 54.632 53.050 0.081 0.000 0.710 150 N CB -0.304 38.199 38.487 0.025 0.000 1.032 150 N HN 1.094 nan 8.380 nan 0.000 0.551 151 R N 0.205 120.711 120.500 0.010 0.000 2.680 151 R HA 0.370 4.708 4.340 -0.004 0.000 0.269 151 R C -1.123 174.778 176.300 -0.666 0.000 1.026 151 R CA -0.728 55.178 56.100 -0.323 0.000 0.889 151 R CB 0.819 31.019 30.300 -0.168 0.000 1.241 151 R HN 0.076 nan 8.270 nan 0.000 0.463 152 L N 2.770 123.351 121.223 -1.071 0.000 2.499 152 L HA 0.240 4.578 4.340 -0.004 0.000 0.273 152 L C -0.466 176.237 176.870 -0.280 0.000 1.195 152 L CA 1.213 55.602 54.840 -0.751 0.000 0.882 152 L CB 0.834 42.565 42.059 -0.547 0.000 1.133 152 L HN 0.877 nan 8.230 nan 0.000 0.483 153 T N 1.228 115.702 114.554 -0.133 0.000 2.838 153 T HA 0.424 4.772 4.350 -0.004 0.000 0.292 153 T C 0.991 175.622 174.700 -0.115 0.000 1.113 153 T CA -0.340 61.714 62.100 -0.077 0.000 1.008 153 T CB 1.027 69.891 68.868 -0.007 0.000 1.259 153 T HN 0.713 nan 8.240 nan 0.000 0.520 154 R N 0.200 120.598 120.500 -0.170 0.000 2.105 154 R HA -0.043 4.295 4.340 -0.004 0.000 0.239 154 R C 1.923 177.864 176.300 -0.598 0.000 1.135 154 R CA 1.437 57.312 56.100 -0.375 0.000 0.967 154 R CB -1.187 28.898 30.300 -0.357 0.000 0.861 154 R HN 0.359 nan 8.270 nan 0.000 0.442 155 V N 2.108 121.883 119.914 -0.232 0.000 2.667 155 V HA -0.157 3.961 4.120 -0.004 0.000 0.252 155 V C 1.313 177.390 176.094 -0.028 0.000 1.065 155 V CA 1.830 64.091 62.300 -0.064 0.000 1.083 155 V CB -0.214 31.711 31.823 0.170 0.000 0.692 155 V HN 0.356 nan 8.190 nan 0.000 0.468 156 D N -0.199 120.232 120.400 0.051 0.000 2.144 156 D HA -0.127 4.511 4.640 -0.004 0.000 0.199 156 D C 2.161 178.510 176.300 0.083 0.000 0.984 156 D CA 1.628 55.784 54.000 0.260 0.000 0.834 156 D CB -0.059 40.931 40.800 0.316 0.000 0.955 156 D HN 0.441 nan 8.370 nan 0.000 0.465 157 V N 1.703 121.542 119.914 -0.124 0.000 2.307 157 V HA -0.207 3.911 4.120 -0.004 0.000 0.245 157 V C 2.248 178.182 176.094 -0.268 0.000 1.045 157 V CA 1.479 63.651 62.300 -0.213 0.000 1.024 157 V CB -0.629 31.073 31.823 -0.202 0.000 0.651 157 V HN 0.236 nan 8.190 nan 0.000 0.449 158 H N -0.607 118.372 119.070 -0.152 0.000 2.387 158 H HA -0.099 4.454 4.556 -0.005 0.000 0.299 158 H C 2.113 177.271 175.328 -0.284 0.000 1.090 158 H CA 1.670 57.593 56.048 -0.207 0.000 1.332 158 H CB -0.367 29.313 29.762 -0.136 0.000 1.386 158 H HN 0.327 nan 8.280 nan 0.000 0.516 159 L N 0.794 121.928 121.223 -0.147 0.000 2.027 159 L HA -0.085 4.253 4.340 -0.004 0.000 0.206 159 L C 2.364 179.116 176.870 -0.197 0.000 1.074 159 L CA 1.090 55.761 54.840 -0.281 0.000 0.745 159 L CB -0.961 40.842 42.059 -0.426 0.000 0.898 159 L HN 0.145 nan 8.230 nan 0.000 0.433 160 L N 0.082 121.249 121.223 -0.093 0.000 2.013 160 L HA -0.261 4.077 4.340 -0.004 0.000 0.212 160 L C 2.500 179.082 176.870 -0.480 0.000 1.073 160 L CA 2.381 57.099 54.840 -0.204 0.000 0.753 160 L CB -0.984 40.884 42.059 -0.318 0.000 0.890 160 L HN 0.586 nan 8.230 nan 0.000 0.432 161 E N -0.791 118.965 120.200 -0.740 0.000 2.058 161 E HA -0.290 4.057 4.350 -0.004 0.000 0.194 161 E C 2.236 178.291 176.600 -0.908 0.000 0.997 161 E CA 1.751 57.551 56.400 -0.999 0.000 0.801 161 E CB -0.341 28.758 29.700 -1.002 0.000 0.746 161 E HN 0.501 nan 8.360 nan 0.000 0.450 162 L N 0.929 121.828 121.223 -0.539 0.000 2.046 162 L HA -0.152 4.186 4.340 -0.004 0.000 0.208 162 L C 2.171 178.884 176.870 -0.262 0.000 1.077 162 L CA 1.506 56.143 54.840 -0.338 0.000 0.747 162 L CB -0.347 41.577 42.059 -0.224 0.000 0.896 162 L HN 0.224 nan 8.230 nan 0.000 0.432 163 L N -1.116 119.958 121.223 -0.249 0.000 2.131 163 L HA -0.237 4.101 4.340 -0.004 0.000 0.210 163 L C 2.518 179.319 176.870 -0.114 0.000 1.092 163 L CA 1.237 55.994 54.840 -0.139 0.000 0.759 163 L CB -0.603 41.403 42.059 -0.089 0.000 0.903 163 L HN 0.352 nan 8.230 nan 0.000 0.435 164 L N -1.686 119.406 121.223 -0.218 0.000 2.056 164 L HA -0.232 4.106 4.340 -0.004 0.000 0.207 164 L C 2.605 179.491 176.870 0.028 0.000 1.078 164 L CA 1.162 55.928 54.840 -0.122 0.000 0.749 164 L CB -0.655 41.291 42.059 -0.188 0.000 0.901 164 L HN 0.196 nan 8.230 nan 0.000 0.433 165 Y N -0.813 119.482 120.300 -0.008 0.000 2.314 165 Y HA -0.108 4.440 4.550 -0.004 0.000 0.293 165 Y C 2.519 178.416 175.900 -0.004 0.000 1.129 165 Y CA 0.148 58.247 58.100 -0.001 0.000 1.201 165 Y CB -1.164 37.286 38.460 -0.015 0.000 0.999 165 Y HN -0.111 nan 8.280 nan 0.000 0.541 166 V N 0.138 120.123 119.914 0.117 0.000 2.358 166 V HA -0.260 3.858 4.120 -0.004 0.000 0.246 166 V C 2.344 178.482 176.094 0.073 0.000 1.047 166 V CA 2.089 64.433 62.300 0.073 0.000 1.035 166 V CB -0.493 31.348 31.823 0.029 0.000 0.658 166 V HN 0.359 nan 8.190 nan 0.000 0.452 167 E N 0.106 120.345 120.200 0.064 0.000 2.110 167 E HA -0.255 4.093 4.350 -0.004 0.000 0.193 167 E C 2.132 178.775 176.600 0.071 0.000 0.988 167 E CA 1.476 57.914 56.400 0.063 0.000 0.804 167 E CB -0.019 29.712 29.700 0.051 0.000 0.745 167 E HN 0.715 nan 8.360 nan 0.000 0.458 168 E N 0.570 120.826 120.200 0.094 0.000 2.106 168 E HA -0.147 4.201 4.350 -0.004 0.000 0.192 168 E C 2.232 178.871 176.600 0.066 0.000 0.984 168 E CA 0.564 57.016 56.400 0.088 0.000 0.806 168 E CB -0.040 29.732 29.700 0.119 0.000 0.750 168 E HN 0.319 nan 8.360 nan 0.000 0.458 169 L N 0.619 121.884 121.223 0.069 0.000 2.005 169 L HA -0.088 4.250 4.340 -0.004 0.000 0.207 169 L C 0.320 177.218 176.870 0.047 0.000 1.072 169 L CA 1.283 56.153 54.840 0.051 0.000 0.744 169 L CB 0.406 42.497 42.059 0.054 0.000 0.895 169 L HN 0.090 nan 8.230 nan 0.000 0.433 170 D N -2.014 118.418 120.400 0.054 0.000 2.312 170 D HA 0.163 4.800 4.640 -0.004 0.000 0.229 170 D C 0.486 176.820 176.300 0.058 0.000 1.337 170 D CA 0.386 54.416 54.000 0.051 0.000 0.964 170 D CB 1.393 42.223 40.800 0.051 0.000 1.456 170 D HN 0.155 nan 8.370 nan 0.000 0.547 171 A N 2.250 125.101 122.820 0.052 0.000 2.084 171 A HA -0.175 4.143 4.320 -0.004 0.000 0.221 171 A C 1.980 179.600 177.584 0.060 0.000 1.161 171 A CA 2.166 54.236 52.037 0.055 0.000 0.653 171 A CB -0.350 18.677 19.000 0.045 0.000 0.802 171 A HN 0.602 nan 8.150 nan 0.000 0.457 172 S N -0.392 115.341 115.700 0.055 0.000 2.481 172 S HA 0.012 4.480 4.470 -0.004 0.000 0.231 172 S C 1.673 176.321 174.600 0.080 0.000 0.996 172 S CA 1.006 59.238 58.200 0.053 0.000 0.942 172 S CB -0.634 62.589 63.200 0.038 0.000 0.768 172 S HN 0.480 nan 8.310 nan 0.000 0.520 173 L N 0.430 121.714 121.223 0.102 0.000 2.131 173 L HA 0.020 4.358 4.340 -0.004 0.000 0.210 173 L C 2.242 179.267 176.870 0.259 0.000 1.092 173 L CA 1.090 56.025 54.840 0.158 0.000 0.759 173 L CB -0.499 41.638 42.059 0.129 0.000 0.903 173 L HN 0.353 nan 8.230 nan 0.000 0.435 174 L N -1.527 119.818 121.223 0.204 0.000 2.418 174 L HA -0.046 4.292 4.340 -0.004 0.000 0.218 174 L C 2.424 179.435 176.870 0.236 0.000 1.125 174 L CA 0.340 55.342 54.840 0.271 0.000 0.835 174 L CB -0.721 41.429 42.059 0.151 0.000 0.953 174 L HN 0.189 nan 8.230 nan 0.000 0.454 175 T N 0.669 115.292 114.554 0.115 0.000 2.665 175 T HA -0.128 4.220 4.350 -0.004 0.000 0.268 175 T C -0.664 173.993 174.700 -0.071 0.000 1.035 175 T CA 1.435 63.551 62.100 0.026 0.000 1.151 175 T CB -1.151 67.719 68.868 0.003 0.000 0.862 175 T HN 0.256 nan 8.240 nan 0.000 0.438 176 P HA 0.154 nan 4.420 nan 0.000 0.249 176 P C -0.468 176.358 177.300 -0.791 0.000 1.241 176 P CA 0.409 63.184 63.100 -0.542 0.000 0.781 176 P CB -0.381 30.886 31.700 -0.722 0.000 1.088 177 F N 0.552 120.505 119.950 0.005 0.000 2.451 177 F HA 0.324 4.849 4.527 -0.003 0.000 0.367 177 F C -1.410 174.394 175.800 0.007 0.000 1.100 177 F CA -2.547 55.455 58.000 0.002 0.000 1.171 177 F CB 1.268 40.272 39.000 0.005 0.000 1.405 177 F HN -0.140 nan 8.300 nan 0.000 0.482 178 P HA -0.164 nan 4.420 nan 0.000 0.215 178 P C 1.724 179.078 177.300 0.090 0.000 1.157 178 P CA 1.453 64.597 63.100 0.072 0.000 0.863 178 P CB 0.635 32.354 31.700 0.030 0.000 0.787 179 L N -1.034 120.245 121.223 0.093 0.000 2.079 179 L HA -0.151 4.187 4.340 -0.004 0.000 0.210 179 L C 2.902 179.837 176.870 0.109 0.000 1.081 179 L CA 1.276 56.166 54.840 0.083 0.000 0.752 179 L CB -0.969 41.123 42.059 0.054 0.000 0.896 179 L HN -0.089 nan 8.230 nan 0.000 0.433 180 L N -0.507 120.782 121.223 0.110 0.000 2.141 180 L HA -0.192 4.146 4.340 -0.004 0.000 0.209 180 L C 2.634 179.599 176.870 0.158 0.000 1.094 180 L CA 1.207 56.101 54.840 0.090 0.000 0.763 180 L CB -0.364 41.713 42.059 0.031 0.000 0.908 180 L HN 0.226 nan 8.230 nan 0.000 0.437 181 K N -0.048 120.435 120.400 0.138 0.000 2.057 181 K HA -0.110 4.208 4.320 -0.004 0.000 0.206 181 K C 2.209 178.865 176.600 0.094 0.000 1.050 181 K CA 1.298 57.650 56.287 0.109 0.000 0.935 181 K CB -0.166 32.386 32.500 0.087 0.000 0.715 181 K HN 0.264 nan 8.250 nan 0.000 0.439 182 A N 0.933 123.810 122.820 0.096 0.000 1.929 182 A HA -0.141 4.176 4.320 -0.004 0.000 0.216 182 A C 1.947 179.571 177.584 0.067 0.000 1.176 182 A CA 0.907 52.982 52.037 0.064 0.000 0.628 182 A CB -0.582 18.451 19.000 0.056 0.000 0.816 182 A HN 0.364 nan 8.150 nan 0.000 0.444 183 F N 0.864 120.792 119.950 -0.036 0.000 2.102 183 F HA -0.153 4.371 4.527 -0.004 0.000 0.298 183 F C 2.155 177.919 175.800 -0.061 0.000 1.105 183 F CA 2.279 60.243 58.000 -0.061 0.000 1.239 183 F CB -0.202 38.766 39.000 -0.054 0.000 0.991 183 F HN 0.192 nan 8.300 nan 0.000 0.474 184 K N -0.019 120.470 120.400 0.148 0.000 2.063 184 K HA -0.179 4.139 4.320 -0.004 0.000 0.208 184 K C 2.228 178.771 176.600 -0.095 0.000 1.048 184 K CA 1.863 58.156 56.287 0.010 0.000 0.928 184 K CB -0.358 32.190 32.500 0.080 0.000 0.713 184 K HN 0.306 nan 8.250 nan 0.000 0.442 185 S N 0.439 116.107 115.700 -0.054 0.000 2.355 185 S HA -0.082 4.385 4.470 -0.004 0.000 0.222 185 S C 1.835 176.376 174.600 -0.099 0.000 1.031 185 S CA 1.089 59.257 58.200 -0.054 0.000 0.993 185 S CB -0.196 62.989 63.200 -0.024 0.000 0.859 185 S HN 0.351 nan 8.310 nan 0.000 0.453 186 R N 0.744 121.153 120.500 -0.152 0.000 2.082 186 R HA -0.048 4.289 4.340 -0.004 0.000 0.234 186 R C 2.196 178.370 176.300 -0.210 0.000 1.136 186 R CA 1.376 57.367 56.100 -0.182 0.000 0.935 186 R CB -0.644 29.508 30.300 -0.246 0.000 0.842 186 R HN 0.326 nan 8.270 nan 0.000 0.430 187 I N 1.124 121.471 120.570 -0.370 0.000 2.208 187 I HA -0.242 3.926 4.170 -0.004 0.000 0.245 187 I C 2.179 178.223 176.117 -0.123 0.000 1.097 187 I CA 1.502 62.620 61.300 -0.303 0.000 1.363 187 I CB -1.302 36.373 38.000 -0.541 0.000 1.051 187 I HN 0.087 nan 8.210 nan 0.000 0.413 188 S N 0.716 116.354 115.700 -0.103 0.000 2.440 188 S HA -0.116 4.352 4.470 -0.004 0.000 0.238 188 S C 2.072 176.682 174.600 0.017 0.000 1.010 188 S CA 1.258 59.457 58.200 -0.001 0.000 0.972 188 S CB -0.186 63.015 63.200 0.002 0.000 0.774 188 S HN 0.436 nan 8.310 nan 0.000 0.501 189 S N 0.907 116.598 115.700 -0.016 0.000 2.496 189 S HA 0.214 4.682 4.470 -0.004 0.000 0.224 189 S C 0.591 175.199 174.600 0.013 0.000 0.996 189 S CA 0.044 58.243 58.200 -0.001 0.000 0.927 189 S CB -0.217 62.973 63.200 -0.017 0.000 0.774 189 S HN 0.404 nan 8.310 nan 0.000 0.524 190 L N 2.571 123.804 121.223 0.017 0.000 2.559 190 L HA 0.041 4.378 4.340 -0.004 0.000 0.274 190 L C -1.418 175.476 176.870 0.040 0.000 1.205 190 L CA -1.217 53.643 54.840 0.033 0.000 0.907 190 L CB 0.138 42.223 42.059 0.043 0.000 1.153 190 L HN 0.022 nan 8.230 nan 0.000 0.490 191 P HA -0.208 nan 4.420 nan 0.000 0.217 191 P C 0.903 178.222 177.300 0.032 0.000 1.162 191 P CA 1.418 64.532 63.100 0.024 0.000 0.901 191 P CB 0.133 31.840 31.700 0.013 0.000 0.793 192 N N -1.144 117.573 118.700 0.028 0.000 2.188 192 N HA -0.087 4.650 4.740 -0.004 0.000 0.184 192 N C 1.717 177.275 175.510 0.079 0.000 1.018 192 N CA 0.920 53.986 53.050 0.027 0.000 0.858 192 N CB -1.089 37.396 38.487 -0.004 0.000 0.989 192 N HN 0.036 nan 8.380 nan 0.000 0.426 193 V N 1.372 121.360 119.914 0.123 0.000 2.323 193 V HA -0.158 3.960 4.120 -0.004 0.000 0.244 193 V C 2.426 178.648 176.094 0.212 0.000 1.041 193 V CA 1.332 63.778 62.300 0.243 0.000 1.025 193 V CB -0.435 31.534 31.823 0.242 0.000 0.656 193 V HN 0.298 nan 8.190 nan 0.000 0.451 194 K N 0.504 120.979 120.400 0.125 0.000 2.063 194 K HA -0.305 4.013 4.320 -0.004 0.000 0.208 194 K C 2.229 178.870 176.600 0.068 0.000 1.048 194 K CA 2.076 58.415 56.287 0.086 0.000 0.928 194 K CB -0.140 32.390 32.500 0.050 0.000 0.713 194 K HN 0.269 nan 8.250 nan 0.000 0.442 195 K N 0.228 120.667 120.400 0.065 0.000 2.063 195 K HA -0.169 4.148 4.320 -0.004 0.000 0.208 195 K C 1.790 178.425 176.600 0.059 0.000 1.048 195 K CA 1.528 57.842 56.287 0.045 0.000 0.928 195 K CB -0.491 32.030 32.500 0.035 0.000 0.713 195 K HN 0.187 nan 8.250 nan 0.000 0.442 196 F N 0.484 120.366 119.950 -0.114 0.000 2.325 196 F HA 0.098 4.623 4.527 -0.003 0.000 0.299 196 F C 1.393 177.073 175.800 -0.200 0.000 1.090 196 F CA 0.872 58.735 58.000 -0.229 0.000 1.392 196 F CB 0.073 38.815 39.000 -0.430 0.000 1.053 196 F HN -0.023 nan 8.300 nan 0.000 0.521 197 L N -0.404 120.779 121.223 -0.066 0.000 2.395 197 L HA -0.043 4.295 4.340 -0.004 0.000 0.218 197 L C 0.977 177.793 176.870 -0.089 0.000 1.130 197 L CA 0.305 55.108 54.840 -0.061 0.000 0.826 197 L CB -0.499 41.622 42.059 0.104 0.000 0.941 197 L HN 0.043 nan 8.230 nan 0.000 0.451 198 Q N 1.199 120.952 119.800 -0.077 0.000 2.373 198 Q HA 0.131 4.469 4.340 -0.004 0.000 0.255 198 Q C -1.970 173.971 176.000 -0.099 0.000 0.980 198 Q CA -1.842 53.923 55.803 -0.064 0.000 0.882 198 Q CB 0.412 29.127 28.738 -0.038 0.000 1.249 198 Q HN -0.001 nan 8.270 nan 0.000 0.438 199 P HA -0.092 nan 4.420 nan 0.000 0.268 199 P C 0.354 177.610 177.300 -0.074 0.000 1.208 199 P CA 0.794 63.851 63.100 -0.071 0.000 0.777 199 P CB 0.542 32.217 31.700 -0.043 0.000 0.875 200 G N 0.815 109.570 108.800 -0.075 0.000 2.199 200 G HA2 -0.256 3.702 3.960 -0.004 0.000 0.254 200 G HA3 -0.256 3.702 3.960 -0.004 0.000 0.254 200 G C 0.412 175.266 174.900 -0.078 0.000 0.982 200 G CA 0.429 45.492 45.100 -0.062 0.000 0.632 200 G HN 0.934 nan 8.290 nan 0.000 0.529 201 S N -0.578 115.043 115.700 -0.131 0.000 2.634 201 S HA 0.486 4.954 4.470 -0.004 0.000 0.261 201 S C 1.030 175.549 174.600 -0.135 0.000 1.271 201 S CA 0.545 58.655 58.200 -0.150 0.000 0.985 201 S CB 1.050 64.077 63.200 -0.289 0.000 0.968 201 S HN 0.371 nan 8.310 nan 0.000 0.568 202 Q N -0.426 119.362 119.800 -0.020 0.000 2.466 202 Q HA 0.112 4.450 4.340 -0.004 0.000 0.210 202 Q C 0.574 176.642 176.000 0.114 0.000 0.961 202 Q CA 0.052 55.935 55.803 0.134 0.000 0.953 202 Q CB -0.079 28.808 28.738 0.247 0.000 1.011 202 Q HN 0.525 nan 8.270 nan 0.000 0.516 203 R N 1.760 121.993 120.500 -0.446 0.000 2.570 203 R HA 0.010 4.348 4.340 -0.004 0.000 0.277 203 R C -0.497 175.716 176.300 -0.146 0.000 1.039 203 R CA 0.286 56.012 56.100 -0.622 0.000 1.065 203 R CB 0.498 30.002 30.300 -1.326 0.000 0.964 203 R HN -0.190 nan 8.270 nan 0.000 0.428 204 K N 5.385 125.809 120.400 0.040 0.000 2.118 204 K HA 0.435 4.753 4.320 -0.004 0.000 0.254 204 K C -2.293 174.355 176.600 0.081 0.000 0.961 204 K CA -1.872 54.462 56.287 0.078 0.000 0.876 204 K CB 1.638 34.224 32.500 0.144 0.000 1.077 204 K HN 0.555 nan 8.250 nan 0.000 0.440 205 P HA 0.406 nan 4.420 nan 0.000 0.283 205 P C -2.681 174.639 177.300 0.033 0.000 1.278 205 P CA -1.956 61.172 63.100 0.046 0.000 0.834 205 P CB 0.232 31.943 31.700 0.018 0.000 1.150 206 P HA 0.250 nan 4.420 nan 0.000 0.274 206 P C -0.518 176.773 177.300 -0.016 0.000 1.237 206 P CA -0.152 62.937 63.100 -0.018 0.000 0.793 206 P CB 0.257 31.947 31.700 -0.015 0.000 0.977 207 L N 2.608 123.812 121.223 -0.032 0.000 2.325 207 L HA 0.316 4.654 4.340 -0.004 0.000 0.279 207 L C 0.500 177.354 176.870 -0.027 0.000 1.054 207 L CA -0.051 54.772 54.840 -0.029 0.000 0.804 207 L CB 0.500 42.534 42.059 -0.042 0.000 1.200 207 L HN 0.443 nan 8.230 nan 0.000 0.436 208 D N 1.727 122.115 120.400 -0.019 0.000 2.478 208 D HA 0.399 5.037 4.640 -0.004 0.000 0.269 208 D C 0.919 177.209 176.300 -0.016 0.000 1.232 208 D CA 0.065 54.056 54.000 -0.015 0.000 1.059 208 D CB 0.533 41.328 40.800 -0.008 0.000 1.104 208 D HN 0.511 nan 8.370 nan 0.000 0.566 209 A N -0.263 122.550 122.820 -0.012 0.000 1.858 209 A HA -0.221 4.096 4.320 -0.004 0.000 0.216 209 A C 2.017 179.598 177.584 -0.006 0.000 1.190 209 A CA 2.096 54.126 52.037 -0.010 0.000 0.617 209 A CB -0.984 18.012 19.000 -0.006 0.000 0.827 209 A HN 0.662 nan 8.150 nan 0.000 0.443 210 K N -0.542 119.856 120.400 -0.004 0.000 2.032 210 K HA -0.234 4.084 4.320 -0.004 0.000 0.209 210 K C 2.318 178.919 176.600 0.003 0.000 1.048 210 K CA 1.866 58.153 56.287 0.000 0.000 0.927 210 K CB -0.244 32.256 32.500 -0.000 0.000 0.712 210 K HN 0.651 nan 8.250 nan 0.000 0.441 211 Q N 0.277 120.076 119.800 -0.001 0.000 2.096 211 Q HA -0.170 4.168 4.340 -0.004 0.000 0.204 211 Q C 2.191 178.193 176.000 0.004 0.000 0.982 211 Q CA 1.749 57.553 55.803 0.002 0.000 0.850 211 Q CB -0.148 28.586 28.738 -0.006 0.000 0.901 211 Q HN 0.408 nan 8.270 nan 0.000 0.422 212 I N 0.460 121.023 120.570 -0.011 0.000 2.179 212 I HA -0.257 3.911 4.170 -0.004 0.000 0.242 212 I C 2.443 178.568 176.117 0.013 0.000 1.088 212 I CA 1.158 62.445 61.300 -0.021 0.000 1.357 212 I CB -0.234 37.743 38.000 -0.038 0.000 1.051 212 I HN 0.197 nan 8.210 nan 0.000 0.409 213 E N 1.298 121.507 120.200 0.014 0.000 2.110 213 E HA -0.281 4.066 4.350 -0.004 0.000 0.193 213 E C 1.808 178.432 176.600 0.040 0.000 0.988 213 E CA 1.616 58.031 56.400 0.026 0.000 0.804 213 E CB -0.096 29.613 29.700 0.014 0.000 0.745 213 E HN 0.392 nan 8.360 nan 0.000 0.458 214 E N 0.422 120.644 120.200 0.036 0.000 2.012 214 E HA -0.170 4.178 4.350 -0.004 0.000 0.197 214 E C 1.938 178.585 176.600 0.077 0.000 1.007 214 E CA 2.158 58.581 56.400 0.039 0.000 0.816 214 E CB -0.936 28.783 29.700 0.032 0.000 0.762 214 E HN 0.248 nan 8.360 nan 0.000 0.451 215 A N 0.473 123.373 122.820 0.132 0.000 1.978 215 A HA -0.184 4.134 4.320 -0.004 0.000 0.220 215 A C 2.326 180.138 177.584 0.380 0.000 1.170 215 A CA 1.791 54.005 52.037 0.295 0.000 0.636 215 A CB -0.637 18.528 19.000 0.275 0.000 0.810 215 A HN 0.274 nan 8.150 nan 0.000 0.448 216 R N -1.173 119.479 120.500 0.254 0.000 2.127 216 R HA -0.149 4.188 4.340 -0.004 0.000 0.238 216 R C 2.051 178.432 176.300 0.135 0.000 1.134 216 R CA 1.765 58.011 56.100 0.245 0.000 0.975 216 R CB -0.050 30.329 30.300 0.131 0.000 0.865 216 R HN 0.386 nan 8.270 nan 0.000 0.447 217 K N -0.590 119.853 120.400 0.072 0.000 2.276 217 K HA 0.055 4.373 4.320 -0.004 0.000 0.198 217 K C 1.563 178.125 176.600 -0.062 0.000 1.052 217 K CA 0.497 56.786 56.287 0.004 0.000 0.984 217 K CB 0.311 32.808 32.500 -0.005 0.000 0.836 217 K HN -0.084 nan 8.250 nan 0.000 0.490 218 V N 0.845 120.710 119.914 -0.081 0.000 2.490 218 V HA -0.075 4.043 4.120 -0.004 0.000 0.250 218 V C 0.777 176.523 176.094 -0.579 0.000 1.061 218 V CA 1.393 63.514 62.300 -0.298 0.000 1.064 218 V CB -0.486 31.154 31.823 -0.305 0.000 0.670 218 V HN 0.040 nan 8.190 nan 0.000 0.461 219 F N -1.753 118.069 119.950 -0.215 0.000 2.790 219 F HA 0.518 5.043 4.527 -0.003 0.000 0.386 219 F C 1.018 176.570 175.800 -0.413 0.000 1.206 219 F CA -0.993 56.742 58.000 -0.443 0.000 1.109 219 F CB 0.516 38.895 39.000 -1.036 0.000 1.469 219 F HN -0.513 nan 8.300 nan 0.000 0.513 220 K N 0.748 120.986 120.400 -0.270 0.000 2.504 220 K HA 0.180 4.497 4.320 -0.004 0.000 0.199 220 K C -0.411 176.137 176.600 -0.087 0.000 1.028 220 K CA -0.016 56.181 56.287 -0.151 0.000 1.164 220 K CB -0.649 31.797 32.500 -0.090 0.000 0.877 220 K HN 0.211 nan 8.250 nan 0.000 0.508 221 F N 0.000 119.976 119.950 0.043 0.000 2.286 221 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 221 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 221 F CB 0.000 38.958 39.000 -0.070 0.000 1.145 221 F HN 0.000 nan 8.300 nan 0.000 0.574