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 3fqi_1_A DATA FIRST_RESID 28 DATA SEQUENCE SLRTQPSLYS GPFPFYRRPS ELGCFSLDAQ RQYHGDARAL RYYSPPPXXX DATA SEQUENCE XXPDFDLRDG YPDRYQPRDE EVQERLDHLL RWVLEHRNQX XXXXGWLAGA DATA SEQUENCE TVTWRGHLTK LLTTPYERQE GWQLAASRFQ GTLYLSEVET PAARAQRLAR DATA SEQUENCE PPLLRELMYM GYKFEQYMCA DKPGGSPDPS GEVNTNVAYC SVLRSRLGNH DATA SEQUENCE PLLFSGEVDC LNPQAPCTQP PSCYVELKTS KEMHSPGQWR SFYRHKLLKW DATA SEQUENCE WAQSFLPGVP HVVAGFRNPE GFVCSLKTFP TMEMFENVRN DREGWNPSVC DATA SEQUENCE MNFCAAFLSF AQSTVVQDDP RLVHLFSWEP GGPVTVSVHR DAPYAFLPSW DATA SEQUENCE YVETMTQD 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 28 S HA 0.000 nan 4.470 nan 0.000 0.327 28 S C 0.000 174.491 174.600 -0.181 0.000 1.055 28 S CA 0.000 58.322 58.200 0.204 0.000 1.107 28 S CB 0.000 63.282 63.200 0.136 0.000 0.593 29 L N 1.743 122.779 121.223 -0.311 0.000 2.406 29 L HA 0.583 4.960 4.340 0.061 0.000 0.272 29 L C -0.313 176.574 176.870 0.028 0.000 0.980 29 L CA -0.635 53.975 54.840 -0.383 0.000 0.831 29 L CB 1.825 43.399 42.059 -0.808 0.000 1.253 29 L HN 0.922 nan 8.230 nan 0.000 0.406 30 R N 1.829 122.388 120.500 0.100 0.000 2.679 30 R HA 0.269 4.646 4.340 0.061 0.000 0.269 30 R C 0.414 176.907 176.300 0.321 0.000 1.076 30 R CA -0.007 56.196 56.100 0.171 0.000 1.160 30 R CB 0.747 31.106 30.300 0.098 0.000 1.054 30 R HN 0.534 nan 8.270 nan 0.000 0.507 31 T N 0.172 114.859 114.554 0.223 0.000 3.016 31 T HA -0.020 4.367 4.350 0.061 0.000 0.271 31 T C -0.264 174.444 174.700 0.013 0.000 0.968 31 T CA -0.237 61.898 62.100 0.059 0.000 0.891 31 T CB 0.352 69.217 68.868 -0.006 0.000 1.149 31 T HN 0.563 nan 8.240 nan 0.000 0.524 32 Q N 2.296 122.142 119.800 0.077 0.000 2.361 32 Q HA 0.082 4.459 4.340 0.061 0.000 0.276 32 Q C -2.354 173.655 176.000 0.015 0.000 1.022 32 Q CA -0.958 54.849 55.803 0.006 0.000 0.898 32 Q CB 0.818 29.556 28.738 -0.001 0.000 1.246 32 Q HN 0.067 nan 8.270 nan 0.000 0.410 33 P HA -0.180 nan 4.420 nan 0.000 0.218 33 P C 1.440 178.743 177.300 0.006 0.000 1.148 33 P CA 1.979 65.024 63.100 -0.091 0.000 0.822 33 P CB 0.002 31.571 31.700 -0.217 0.000 0.784 34 S N -0.566 115.119 115.700 -0.025 0.000 2.419 34 S HA -0.127 4.380 4.470 0.061 0.000 0.233 34 S C 1.896 176.432 174.600 -0.107 0.000 1.016 34 S CA 0.990 59.168 58.200 -0.036 0.000 0.974 34 S CB -1.678 61.504 63.200 -0.030 0.000 0.786 34 S HN 0.104 nan 8.310 nan 0.000 0.492 35 L N -0.743 120.340 121.223 -0.233 0.000 2.362 35 L HA 0.027 4.403 4.340 0.061 0.000 0.219 35 L C 1.232 177.708 176.870 -0.657 0.000 1.134 35 L CA 1.088 55.618 54.840 -0.517 0.000 0.807 35 L CB -0.275 41.292 42.059 -0.820 0.000 0.927 35 L HN 0.402 nan 8.230 nan 0.000 0.447 36 Y N -2.208 118.103 120.300 0.018 0.000 2.588 36 Y HA 0.226 4.815 4.550 0.064 0.000 0.247 36 Y C 1.223 177.138 175.900 0.025 0.000 1.157 36 Y CA -0.628 57.492 58.100 0.034 0.000 1.215 36 Y CB 0.345 38.844 38.460 0.065 0.000 1.245 36 Y HN -0.102 nan 8.280 nan 0.000 0.534 37 S N 0.811 116.567 115.700 0.094 0.000 2.579 37 S HA 0.550 5.057 4.470 0.061 0.000 0.275 37 S C 0.627 175.265 174.600 0.063 0.000 1.345 37 S CA 0.464 58.709 58.200 0.074 0.000 1.031 37 S CB 0.814 64.043 63.200 0.048 0.000 0.892 37 S HN 0.659 nan 8.310 nan 0.000 0.529 38 G N 1.831 110.669 108.800 0.064 0.000 2.351 38 G HA2 0.217 4.214 3.960 0.061 0.000 0.353 38 G HA3 0.217 4.214 3.960 0.061 0.000 0.353 38 G C -3.490 171.457 174.900 0.077 0.000 1.358 38 G CA -1.217 43.921 45.100 0.063 0.000 0.995 38 G HN 0.504 nan 8.290 nan 0.000 0.611 39 P HA 0.199 nan 4.420 nan 0.000 0.264 39 P C -0.091 177.298 177.300 0.147 0.000 1.179 39 P CA 0.098 63.269 63.100 0.119 0.000 0.763 39 P CB 0.271 32.038 31.700 0.112 0.000 0.806 40 F N 5.146 125.119 119.950 0.038 0.000 2.578 40 F HA 0.108 4.672 4.527 0.062 0.000 0.381 40 F C -1.277 174.586 175.800 0.106 0.000 1.069 40 F CA -1.019 57.007 58.000 0.043 0.000 1.231 40 F CB 0.085 39.094 39.000 0.015 0.000 1.086 40 F HN 0.284 nan 8.300 nan 0.000 0.564 41 P HA 0.084 nan 4.420 nan 0.000 0.277 41 P C -0.999 176.383 177.300 0.137 0.000 1.271 41 P CA -0.383 62.712 63.100 -0.009 0.000 0.795 41 P CB 0.553 32.215 31.700 -0.064 0.000 1.101 42 F N 1.417 121.445 119.950 0.130 0.000 2.506 42 F HA 0.208 4.772 4.527 0.061 0.000 0.371 42 F C -0.495 175.472 175.800 0.278 0.000 1.078 42 F CA 0.029 58.153 58.000 0.206 0.000 1.195 42 F CB -0.060 39.023 39.000 0.139 0.000 1.099 42 F HN 0.159 nan 8.300 nan 0.000 0.548 43 Y N 7.328 127.427 120.300 -0.335 0.000 2.332 43 Y HA 0.382 4.968 4.550 0.059 0.000 0.326 43 Y C -0.137 175.501 175.900 -0.436 0.000 0.978 43 Y CA -1.184 56.821 58.100 -0.158 0.000 1.205 43 Y CB 0.431 39.009 38.460 0.196 0.000 1.131 43 Y HN 0.593 nan 8.280 nan 0.000 0.462 44 R N 4.922 125.010 120.500 -0.687 0.000 2.570 44 R HA 0.128 4.505 4.340 0.061 0.000 0.277 44 R C 0.151 176.160 176.300 -0.485 0.000 1.039 44 R CA -0.386 55.459 56.100 -0.425 0.000 1.065 44 R CB 0.453 30.740 30.300 -0.021 0.000 0.964 44 R HN 0.873 nan 8.270 nan 0.000 0.428 45 R N 5.499 125.846 120.500 -0.254 0.000 2.488 45 R HA 0.004 4.381 4.340 0.061 0.000 0.317 45 R C -2.118 174.071 176.300 -0.184 0.000 0.941 45 R CA -0.808 55.184 56.100 -0.180 0.000 1.076 45 R CB 0.257 30.504 30.300 -0.088 0.000 0.917 45 R HN 0.347 nan 8.270 nan 0.000 0.407 46 P HA 0.079 nan 4.420 nan 0.000 0.271 46 P C -1.153 176.066 177.300 -0.136 0.000 1.216 46 P CA -0.028 62.979 63.100 -0.155 0.000 0.776 46 P CB 1.437 33.084 31.700 -0.088 0.000 0.881 47 S N 1.083 116.690 115.700 -0.154 0.000 2.473 47 S HA 0.242 4.749 4.470 0.061 0.000 0.307 47 S C -0.404 174.094 174.600 -0.169 0.000 1.094 47 S CA -0.706 57.410 58.200 -0.141 0.000 1.070 47 S CB 0.887 64.007 63.200 -0.134 0.000 1.019 47 S HN 0.455 nan 8.310 nan 0.000 0.480 48 E N 3.175 123.294 120.200 -0.135 0.000 2.223 48 E HA 0.188 4.575 4.350 0.061 0.000 0.282 48 E C 0.131 176.666 176.600 -0.108 0.000 1.046 48 E CA -0.234 56.083 56.400 -0.139 0.000 0.857 48 E CB 0.352 30.009 29.700 -0.071 0.000 1.055 48 E HN 0.610 nan 8.360 nan 0.000 0.409 49 L N 3.712 124.848 121.223 -0.144 0.000 2.477 49 L HA 0.335 4.712 4.340 0.061 0.000 0.220 49 L C 1.086 178.044 176.870 0.147 0.000 1.106 49 L CA 0.553 55.391 54.840 -0.004 0.000 0.851 49 L CB 0.129 42.213 42.059 0.042 0.000 0.994 49 L HN 0.765 nan 8.230 nan 0.000 0.462 50 G N -0.977 107.818 108.800 -0.007 0.000 2.360 50 G HA2 0.340 4.337 3.960 0.061 0.000 0.276 50 G HA3 0.340 4.337 3.960 0.061 0.000 0.276 50 G C -1.841 172.996 174.900 -0.106 0.000 1.256 50 G CA -0.017 45.162 45.100 0.130 0.000 0.890 50 G HN 0.081 nan 8.290 nan 0.000 0.486 51 C N -2.044 117.282 119.300 0.043 0.000 3.312 51 C HA 0.960 5.457 4.460 0.061 0.000 0.332 51 C C -1.304 173.744 174.990 0.095 0.000 1.340 51 C CA -0.927 57.979 59.018 -0.187 0.000 1.265 51 C CB 0.589 28.269 27.740 -0.100 0.000 1.563 51 C HN 2.042 nan 8.230 nan 0.000 0.471 52 F N -0.469 119.365 119.950 -0.193 0.000 2.668 52 F HA 0.865 5.426 4.527 0.057 0.000 0.309 52 F C -0.594 175.075 175.800 -0.219 0.000 1.117 52 F CA -0.718 57.163 58.000 -0.198 0.000 0.951 52 F CB 1.190 39.985 39.000 -0.342 0.000 1.323 52 F HN 0.685 nan 8.300 nan 0.000 0.451 53 S N 1.589 117.291 115.700 0.002 0.000 2.536 53 S HA 0.781 5.288 4.470 0.061 0.000 0.298 53 S C -1.032 173.595 174.600 0.043 0.000 1.083 53 S CA -0.783 57.444 58.200 0.045 0.000 0.995 53 S CB 1.698 64.972 63.200 0.122 0.000 1.058 53 S HN 0.614 nan 8.310 nan 0.000 0.488 54 L N 3.114 124.370 121.223 0.056 0.000 2.322 54 L HA 0.504 4.881 4.340 0.061 0.000 0.281 54 L C -0.073 176.849 176.870 0.087 0.000 1.014 54 L CA -0.952 53.913 54.840 0.041 0.000 0.815 54 L CB 1.265 43.319 42.059 -0.007 0.000 1.247 54 L HN 0.654 nan 8.230 nan 0.000 0.421 55 D N 2.281 122.766 120.400 0.142 0.000 2.478 55 D HA 0.245 4.921 4.640 0.061 0.000 0.274 55 D C 1.045 177.383 176.300 0.063 0.000 1.234 55 D CA -0.306 53.764 54.000 0.116 0.000 1.069 55 D CB 0.794 41.700 40.800 0.176 0.000 1.113 55 D HN 0.450 nan 8.370 nan 0.000 0.571 56 A N -1.242 121.605 122.820 0.044 0.000 2.125 56 A HA -0.166 4.191 4.320 0.061 0.000 0.219 56 A C 1.690 179.290 177.584 0.025 0.000 1.156 56 A CA 1.225 53.275 52.037 0.022 0.000 0.671 56 A CB -0.688 18.320 19.000 0.013 0.000 0.794 56 A HN 0.561 nan 8.150 nan 0.000 0.459 57 Q N -2.266 117.562 119.800 0.046 0.000 2.198 57 Q HA 0.255 4.632 4.340 0.061 0.000 0.209 57 Q C 0.309 176.339 176.000 0.049 0.000 0.848 57 Q CA -0.217 55.611 55.803 0.042 0.000 0.974 57 Q CB 0.636 29.403 28.738 0.048 0.000 1.115 57 Q HN 0.433 nan 8.270 nan 0.000 0.494 58 R N 0.885 121.415 120.500 0.051 0.000 3.878 58 R HA -0.140 4.237 4.340 0.061 0.000 0.330 58 R C -0.944 175.384 176.300 0.047 0.000 1.186 58 R CA 0.548 56.680 56.100 0.053 0.000 0.885 58 R CB -1.284 29.061 30.300 0.074 0.000 1.377 58 R HN 0.165 nan 8.270 nan 0.000 0.523 59 Q N 0.102 119.925 119.800 0.038 0.000 2.288 59 Q HA 0.139 4.516 4.340 0.061 0.000 0.254 59 Q C -0.395 175.517 176.000 -0.147 0.000 0.932 59 Q CA -0.297 55.488 55.803 -0.029 0.000 0.902 59 Q CB 0.762 29.480 28.738 -0.033 0.000 1.203 59 Q HN 0.254 nan 8.270 nan 0.000 0.415 60 Y N 3.488 123.604 120.300 -0.307 0.000 2.359 60 Y HA 0.073 4.658 4.550 0.058 0.000 0.330 60 Y C -0.479 175.133 175.900 -0.481 0.000 1.143 60 Y CA 0.309 58.244 58.100 -0.275 0.000 1.318 60 Y CB 0.523 38.887 38.460 -0.160 0.000 1.234 60 Y HN 0.457 nan 8.280 nan 0.000 0.522 61 H N 3.815 122.770 119.070 -0.192 0.000 2.782 61 H HA 0.259 4.854 4.556 0.064 0.000 0.347 61 H C 0.129 175.345 175.328 -0.186 0.000 1.038 61 H CA -0.385 55.632 56.048 -0.052 0.000 1.255 61 H CB 1.781 31.549 29.762 0.011 0.000 1.623 61 H HN 0.964 nan 8.280 nan 0.000 0.525 62 G N 3.312 112.218 108.800 0.175 0.000 3.392 62 G HA2 0.085 4.082 3.960 0.061 0.000 0.247 62 G HA3 0.085 4.082 3.960 0.061 0.000 0.247 62 G C -0.218 174.847 174.900 0.275 0.000 1.161 62 G CA -0.119 45.154 45.100 0.288 0.000 1.739 62 G HN 0.601 nan 8.290 nan 0.000 0.619 63 D N -1.026 119.501 120.400 0.211 0.000 2.895 63 D HA 0.381 5.058 4.640 0.061 0.000 0.320 63 D C 0.208 176.630 176.300 0.204 0.000 1.249 63 D CA -0.629 53.490 54.000 0.198 0.000 0.997 63 D CB 1.024 41.912 40.800 0.147 0.000 1.430 63 D HN -0.031 nan 8.370 nan 0.000 0.558 64 A N 0.105 123.031 122.820 0.177 0.000 2.507 64 A HA 0.079 4.436 4.320 0.061 0.000 0.270 64 A C 1.643 179.233 177.584 0.010 0.000 1.318 64 A CA -0.203 51.928 52.037 0.156 0.000 0.924 64 A CB -0.630 18.421 19.000 0.086 0.000 1.061 64 A HN 0.483 nan 8.150 nan 0.000 0.516 65 R N -0.945 119.576 120.500 0.034 0.000 2.159 65 R HA -0.070 4.307 4.340 0.061 0.000 0.237 65 R C 1.487 177.762 176.300 -0.043 0.000 1.131 65 R CA 1.639 57.728 56.100 -0.017 0.000 0.982 65 R CB -0.395 29.873 30.300 -0.053 0.000 0.868 65 R HN 0.300 nan 8.270 nan 0.000 0.453 66 A N 1.496 124.306 122.820 -0.017 0.000 2.178 66 A HA 0.147 4.504 4.320 0.061 0.000 0.211 66 A C 0.888 178.372 177.584 -0.167 0.000 1.157 66 A CA -0.319 51.698 52.037 -0.034 0.000 0.780 66 A CB -0.003 19.029 19.000 0.053 0.000 0.828 66 A HN 0.306 nan 8.150 nan 0.000 0.476 67 L N 1.380 122.358 121.223 -0.408 0.000 2.477 67 L HA 0.282 4.659 4.340 0.061 0.000 0.272 67 L C 0.255 176.731 176.870 -0.658 0.000 1.157 67 L CA 0.266 54.632 54.840 -0.790 0.000 0.889 67 L CB 0.106 41.423 42.059 -1.237 0.000 1.158 67 L HN 0.327 nan 8.230 nan 0.000 0.473 68 R N 3.837 123.978 120.500 -0.598 0.000 2.700 68 R HA 0.537 4.913 4.340 0.061 0.000 0.253 68 R C -1.376 174.474 176.300 -0.751 0.000 1.091 68 R CA -0.580 55.209 56.100 -0.518 0.000 1.104 68 R CB 0.990 31.150 30.300 -0.233 0.000 1.202 68 R HN 0.519 nan 8.270 nan 0.000 0.532 69 Y N 0.024 120.297 120.300 -0.045 0.000 2.341 69 Y HA 0.182 4.770 4.550 0.063 0.000 0.338 69 Y C -0.606 175.317 175.900 0.039 0.000 0.965 69 Y CA -0.969 57.132 58.100 0.002 0.000 1.108 69 Y CB 1.101 39.551 38.460 -0.017 0.000 1.180 69 Y HN 0.448 nan 8.280 nan 0.000 0.458 70 Y N 3.081 123.421 120.300 0.067 0.000 2.745 70 Y HA 0.153 4.740 4.550 0.062 0.000 0.335 70 Y C 0.347 176.267 175.900 0.034 0.000 1.212 70 Y CA 0.266 58.380 58.100 0.022 0.000 1.535 70 Y CB 0.383 38.862 38.460 0.033 0.000 1.220 70 Y HN 0.499 nan 8.280 nan 0.000 0.531 71 S N 9.143 124.640 115.700 -0.338 0.000 2.216 71 S HA 0.410 4.917 4.470 0.061 0.000 0.156 71 S C -2.932 171.441 174.600 -0.378 0.000 1.665 71 S CA -1.387 56.628 58.200 -0.309 0.000 1.262 71 S CB 0.059 63.182 63.200 -0.128 0.000 1.207 71 S HN 0.568 nan 8.310 nan 0.000 0.427 72 P HA 0.294 nan 4.420 nan 0.000 0.274 72 P C -1.963 175.285 177.300 -0.087 0.000 1.237 72 P CA -0.934 61.977 63.100 -0.316 0.000 0.793 72 P CB 0.029 31.500 31.700 -0.382 0.000 0.977 73 P HA -0.153 nan 4.420 nan 0.000 0.221 73 P C -1.086 176.239 177.300 0.041 0.000 1.160 73 P CA 2.310 65.473 63.100 0.105 0.000 0.933 73 P CB -1.956 29.813 31.700 0.114 0.000 0.793 81 D N 1.101 121.085 120.400 -0.693 0.000 2.968 81 D HA 0.293 4.970 4.640 0.061 0.000 0.301 81 D C -1.242 175.005 176.300 -0.089 0.000 1.226 81 D CA -0.077 53.759 54.000 -0.272 0.000 0.746 81 D CB -0.339 40.393 40.800 -0.113 0.000 1.278 81 D HN 0.251 nan 8.370 nan 0.000 0.544 82 F N 0.584 120.455 119.950 -0.130 0.000 2.405 82 F HA 0.280 4.844 4.527 0.062 0.000 0.355 82 F C 0.934 176.573 175.800 -0.269 0.000 1.121 82 F CA -1.156 56.480 58.000 -0.606 0.000 1.112 82 F CB 1.124 39.572 39.000 -0.920 0.000 1.126 82 F HN -0.059 nan 8.300 nan 0.000 0.481 83 D N 5.027 125.441 120.400 0.024 0.000 2.441 83 D HA 0.178 4.855 4.640 0.061 0.000 0.221 83 D C 0.745 177.125 176.300 0.134 0.000 1.156 83 D CA -0.039 53.979 54.000 0.031 0.000 0.896 83 D CB 0.705 41.609 40.800 0.174 0.000 1.028 83 D HN 0.520 nan 8.370 nan 0.000 0.509 84 L N 2.925 124.174 121.223 0.043 0.000 2.551 84 L HA 0.043 4.420 4.340 0.061 0.000 0.228 84 L C 2.133 179.124 176.870 0.201 0.000 1.153 84 L CA 0.381 55.329 54.840 0.179 0.000 0.851 84 L CB -0.044 42.071 42.059 0.095 0.000 0.959 84 L HN 0.247 nan 8.230 nan 0.000 0.451 85 R N -0.161 120.385 120.500 0.076 0.000 2.246 85 R HA -0.011 4.366 4.340 0.061 0.000 0.199 85 R C 0.324 176.724 176.300 0.167 0.000 0.984 85 R CA -0.075 56.073 56.100 0.080 0.000 1.015 85 R CB -0.133 30.127 30.300 -0.066 0.000 0.930 85 R HN 0.200 nan 8.270 nan 0.000 0.475 86 D N 0.168 120.695 120.400 0.212 0.000 2.531 86 D HA -0.007 4.670 4.640 0.061 0.000 0.239 86 D C 1.073 177.527 176.300 0.257 0.000 1.144 86 D CA 1.720 55.847 54.000 0.212 0.000 0.869 86 D CB 0.428 41.380 40.800 0.253 0.000 1.160 86 D HN 0.351 nan 8.370 nan 0.000 0.484 87 G N 2.875 111.765 108.800 0.150 0.000 2.195 87 G HA2 -0.311 3.686 3.960 0.061 0.000 0.246 87 G HA3 -0.311 3.686 3.960 0.061 0.000 0.246 87 G C -0.023 174.861 174.900 -0.027 0.000 0.984 87 G CA 0.311 45.491 45.100 0.133 0.000 0.633 87 G HN 0.613 nan 8.290 nan 0.000 0.525 88 Y N 2.907 122.973 120.300 -0.391 0.000 2.326 88 Y HA 0.603 5.188 4.550 0.060 0.000 0.337 88 Y C -2.070 173.663 175.900 -0.280 0.000 1.023 88 Y CA -2.096 55.596 58.100 -0.681 0.000 1.143 88 Y CB 1.878 39.640 38.460 -1.163 0.000 1.183 88 Y HN 0.088 nan 8.280 nan 0.000 0.485 89 P HA 0.406 nan 4.420 nan 0.000 0.280 89 P C -1.261 175.884 177.300 -0.259 0.000 1.477 89 P CA -0.353 62.353 63.100 -0.656 0.000 1.057 89 P CB 1.820 32.944 31.700 -0.960 0.000 1.181 90 D N 1.476 121.805 120.400 -0.119 0.000 2.186 90 D HA 0.055 4.732 4.640 0.061 0.000 0.316 90 D C 0.575 176.882 176.300 0.013 0.000 1.071 90 D CA 0.249 54.219 54.000 -0.049 0.000 0.869 90 D CB 0.660 41.437 40.800 -0.038 0.000 1.623 90 D HN 0.235 nan 8.370 nan 0.000 0.531 91 R N 0.417 120.952 120.500 0.059 0.000 3.130 91 R HA 0.212 4.589 4.340 0.061 0.000 0.348 91 R C -0.980 175.480 176.300 0.265 0.000 1.241 91 R CA -0.353 55.820 56.100 0.122 0.000 1.141 91 R CB 0.416 30.782 30.300 0.110 0.000 1.453 91 R HN -0.069 nan 8.270 nan 0.000 0.590 92 Y N 0.714 121.052 120.300 0.064 0.000 2.329 92 Y HA 0.315 4.901 4.550 0.061 0.000 0.328 92 Y C -1.046 174.889 175.900 0.059 0.000 0.992 92 Y CA -1.478 56.707 58.100 0.143 0.000 1.151 92 Y CB 1.486 40.027 38.460 0.136 0.000 1.150 92 Y HN 0.101 nan 8.280 nan 0.000 0.450 93 Q N 8.698 128.517 119.800 0.032 0.000 2.571 93 Q HA 0.317 4.694 4.340 0.061 0.000 0.243 93 Q C -2.667 173.155 176.000 -0.296 0.000 1.055 93 Q CA -1.967 53.741 55.803 -0.159 0.000 0.815 93 Q CB 1.797 30.504 28.738 -0.051 0.000 1.151 93 Q HN 0.421 nan 8.270 nan 0.000 0.519 94 P HA 0.109 nan 4.420 nan 0.000 0.279 94 P C -0.375 176.793 177.300 -0.221 0.000 1.239 94 P CA -0.431 62.380 63.100 -0.480 0.000 0.789 94 P CB 0.968 32.281 31.700 -0.645 0.000 0.933 95 R N 2.001 122.415 120.500 -0.144 0.000 2.640 95 R HA -0.018 4.359 4.340 0.061 0.000 0.270 95 R C 0.104 176.372 176.300 -0.053 0.000 1.024 95 R CA 0.051 56.105 56.100 -0.077 0.000 1.085 95 R CB -0.062 30.206 30.300 -0.054 0.000 0.963 95 R HN 0.413 nan 8.270 nan 0.000 0.426 96 D N 3.464 123.845 120.400 -0.031 0.000 2.359 96 D HA -0.013 4.664 4.640 0.061 0.000 0.250 96 D C 0.155 176.457 176.300 0.004 0.000 1.264 96 D CA 0.339 54.331 54.000 -0.015 0.000 0.911 96 D CB 0.693 41.489 40.800 -0.008 0.000 1.056 96 D HN 0.533 nan 8.370 nan 0.000 0.499 97 E N 2.125 122.330 120.200 0.009 0.000 2.478 97 E HA -0.108 4.279 4.350 0.061 0.000 0.198 97 E C 1.118 177.730 176.600 0.021 0.000 1.046 97 E CA 0.315 56.727 56.400 0.020 0.000 0.870 97 E CB 0.434 30.153 29.700 0.030 0.000 0.818 97 E HN 0.478 nan 8.360 nan 0.000 0.527 98 E N 0.293 120.503 120.200 0.018 0.000 2.150 98 E HA -0.070 4.317 4.350 0.061 0.000 0.193 98 E C 0.487 177.100 176.600 0.022 0.000 0.985 98 E CA 0.370 56.781 56.400 0.018 0.000 0.814 98 E CB 0.058 29.766 29.700 0.013 0.000 0.752 98 E HN 0.046 nan 8.360 nan 0.000 0.466 99 V N 3.925 123.854 119.914 0.026 0.000 2.425 99 V HA -0.061 4.096 4.120 0.061 0.000 0.276 99 V C 0.537 176.654 176.094 0.039 0.000 1.017 99 V CA 0.333 62.654 62.300 0.035 0.000 1.062 99 V CB 0.337 32.187 31.823 0.045 0.000 0.997 99 V HN 0.077 nan 8.190 nan 0.000 0.476 100 Q N 4.460 124.283 119.800 0.039 0.000 2.456 100 Q HA 0.250 4.626 4.340 0.061 0.000 0.234 100 Q C 0.683 176.715 176.000 0.053 0.000 1.061 100 Q CA -0.138 55.690 55.803 0.042 0.000 0.896 100 Q CB 1.263 30.025 28.738 0.041 0.000 1.233 100 Q HN 0.764 nan 8.270 nan 0.000 0.506 101 E N 1.810 122.044 120.200 0.056 0.000 2.285 101 E HA -0.075 4.312 4.350 0.061 0.000 0.194 101 E C 0.180 176.833 176.600 0.089 0.000 0.997 101 E CA 0.099 56.529 56.400 0.049 0.000 0.845 101 E CB 0.227 29.964 29.700 0.062 0.000 0.782 101 E HN 0.484 nan 8.360 nan 0.000 0.491 102 R N -0.812 119.758 120.500 0.117 0.000 3.772 102 R HA -0.269 4.108 4.340 0.061 0.000 0.480 102 R C 1.227 177.735 176.300 0.345 0.000 0.241 102 R CA 1.851 58.055 56.100 0.172 0.000 1.508 102 R CB -1.353 29.019 30.300 0.121 0.000 0.956 102 R HN 0.140 nan 8.270 nan 0.000 0.583 103 L N 1.361 122.744 121.223 0.266 0.000 2.592 103 L HA 0.045 4.422 4.340 0.061 0.000 0.227 103 L C 1.206 178.162 176.870 0.144 0.000 1.127 103 L CA -0.017 54.980 54.840 0.261 0.000 0.884 103 L CB -0.253 41.876 42.059 0.118 0.000 1.065 103 L HN 0.397 nan 8.230 nan 0.000 0.457 104 D N 0.062 120.527 120.400 0.108 0.000 2.133 104 D HA -0.209 4.468 4.640 0.061 0.000 0.195 104 D C 2.060 178.427 176.300 0.112 0.000 0.997 104 D CA 1.471 55.523 54.000 0.087 0.000 0.840 104 D CB -0.027 40.804 40.800 0.053 0.000 0.947 104 D HN 0.340 nan 8.370 nan 0.000 0.452 105 H N -0.436 118.770 119.070 0.226 0.000 2.395 105 H HA -0.001 4.602 4.556 0.079 0.000 0.299 105 H C 2.174 177.368 175.328 -0.224 0.000 1.070 105 H CA 0.374 56.452 56.048 0.051 0.000 1.356 105 H CB -0.468 29.444 29.762 0.250 0.000 1.401 105 H HN 0.118 nan 8.280 nan 0.000 0.524 106 L N 1.087 122.301 121.223 -0.014 0.000 2.017 106 L HA -0.116 4.261 4.340 0.061 0.000 0.208 106 L C 2.196 179.116 176.870 0.084 0.000 1.073 106 L CA 1.309 56.091 54.840 -0.096 0.000 0.745 106 L CB -0.913 40.952 42.059 -0.323 0.000 0.894 106 L HN 0.114 nan 8.230 nan 0.000 0.432 107 L N -0.690 120.549 121.223 0.026 0.000 2.131 107 L HA -0.210 4.167 4.340 0.061 0.000 0.210 107 L C 2.762 179.838 176.870 0.343 0.000 1.092 107 L CA 1.544 56.364 54.840 -0.035 0.000 0.759 107 L CB -0.664 41.023 42.059 -0.620 0.000 0.903 107 L HN 0.351 nan 8.230 nan 0.000 0.435 108 R N -0.217 120.478 120.500 0.324 0.000 2.073 108 R HA -0.248 4.128 4.340 0.061 0.000 0.234 108 R C 2.276 178.642 176.300 0.110 0.000 1.134 108 R CA 1.972 58.129 56.100 0.094 0.000 0.952 108 R CB -0.552 29.471 30.300 -0.462 0.000 0.850 108 R HN 0.369 nan 8.270 nan 0.000 0.433 109 W N 0.582 121.891 121.300 0.015 0.000 2.335 109 W HA -0.241 4.453 4.660 0.057 0.000 0.311 109 W C 1.867 178.601 176.519 0.358 0.000 1.213 109 W CA 1.850 59.352 57.345 0.261 0.000 1.274 109 W CB -0.362 29.207 29.460 0.181 0.000 1.148 109 W HN -0.087 nan 8.180 nan 0.000 0.498 110 V N 0.638 120.923 119.914 0.618 0.000 2.332 110 V HA -0.322 3.835 4.120 0.061 0.000 0.248 110 V C 2.199 178.474 176.094 0.302 0.000 1.055 110 V CA 1.826 64.439 62.300 0.521 0.000 1.038 110 V CB -1.233 30.944 31.823 0.589 0.000 0.651 110 V HN 0.211 nan 8.190 nan 0.000 0.450 111 L N 0.160 121.591 121.223 0.347 0.000 2.046 111 L HA -0.165 4.211 4.340 0.061 0.000 0.208 111 L C 2.325 179.204 176.870 0.015 0.000 1.077 111 L CA 1.925 56.893 54.840 0.213 0.000 0.747 111 L CB -0.671 41.578 42.059 0.317 0.000 0.896 111 L HN 0.401 nan 8.230 nan 0.000 0.432 112 E N -2.063 118.087 120.200 -0.084 0.000 2.502 112 E HA -0.040 4.346 4.350 0.061 0.000 0.194 112 E C 0.551 176.756 176.600 -0.659 0.000 1.062 112 E CA 0.313 56.521 56.400 -0.320 0.000 0.867 112 E CB 0.077 29.575 29.700 -0.337 0.000 0.888 112 E HN 0.623 nan 8.360 nan 0.000 0.510 113 H N -0.326 118.504 119.070 -0.400 0.000 3.052 113 H HA 0.104 4.696 4.556 0.060 0.000 0.257 113 H C 1.271 176.459 175.328 -0.233 0.000 1.193 113 H CA -0.037 55.717 56.048 -0.490 0.000 1.072 113 H CB 0.541 29.575 29.762 -1.212 0.000 1.685 113 H HN 0.059 nan 8.280 nan 0.000 0.630 114 R N 1.148 121.634 120.500 -0.025 0.000 2.369 114 R HA 0.002 4.378 4.340 0.061 0.000 0.200 114 R C -0.555 175.766 176.300 0.034 0.000 1.046 114 R CA 0.374 56.509 56.100 0.057 0.000 1.057 114 R CB -0.635 29.713 30.300 0.081 0.000 0.888 114 R HN 0.190 nan 8.270 nan 0.000 0.474 115 N N 1.237 119.934 118.700 -0.006 0.000 3.040 115 N HA 0.071 4.848 4.740 0.061 0.000 0.305 115 N C -0.841 174.673 175.510 0.007 0.000 1.611 115 N CA -0.077 52.971 53.050 -0.002 0.000 1.049 115 N CB 0.910 39.381 38.487 -0.026 0.000 1.342 115 N HN 0.408 nan 8.380 nan 0.000 0.497 123 W N 2.462 123.762 121.300 -0.000 0.000 2.335 123 W HA -0.100 4.596 4.660 0.061 0.000 0.311 123 W C 1.975 178.498 176.519 0.006 0.000 1.213 123 W CA 1.980 59.327 57.345 0.005 0.000 1.274 123 W CB 0.016 29.485 29.460 0.014 0.000 1.148 123 W HN 0.416 nan 8.180 nan 0.000 0.498 124 L N 1.674 122.963 121.223 0.109 0.000 2.079 124 L HA -0.134 4.243 4.340 0.061 0.000 0.210 124 L C 2.477 179.200 176.870 -0.244 0.000 1.081 124 L CA 2.705 57.484 54.840 -0.102 0.000 0.752 124 L CB -1.382 40.759 42.059 0.137 0.000 0.896 124 L HN 0.096 nan 8.230 nan 0.000 0.433 125 A N -0.978 121.750 122.820 -0.153 0.000 2.024 125 A HA -0.053 4.303 4.320 0.061 0.000 0.220 125 A C 2.074 179.539 177.584 -0.200 0.000 1.164 125 A CA 1.449 53.395 52.037 -0.151 0.000 0.643 125 A CB -1.167 17.773 19.000 -0.098 0.000 0.806 125 A HN 0.533 nan 8.150 nan 0.000 0.451 126 G N -1.688 106.943 108.800 -0.283 0.000 3.233 126 G HA2 0.487 4.484 3.960 0.061 0.000 0.234 126 G HA3 0.487 4.484 3.960 0.061 0.000 0.234 126 G C 0.396 175.070 174.900 -0.377 0.000 1.137 126 G CA 0.668 45.601 45.100 -0.279 0.000 0.763 126 G HN 0.735 nan 8.290 nan 0.000 0.549 127 A N -0.289 122.225 122.820 -0.511 0.000 2.269 127 A HA 0.806 5.162 4.320 0.061 0.000 0.327 127 A C -0.098 177.290 177.584 -0.328 0.000 1.112 127 A CA -0.303 51.410 52.037 -0.540 0.000 0.865 127 A CB 1.047 19.477 19.000 -0.949 0.000 1.227 127 A HN 0.071 nan 8.150 nan 0.000 0.498 128 T N 0.732 115.152 114.554 -0.223 0.000 2.797 128 T HA 0.535 4.922 4.350 0.061 0.000 0.279 128 T C -0.751 173.878 174.700 -0.119 0.000 0.991 128 T CA -0.262 61.742 62.100 -0.161 0.000 0.979 128 T CB 1.158 69.980 68.868 -0.076 0.000 0.943 128 T HN 0.436 nan 8.240 nan 0.000 0.444 129 V N 4.264 124.079 119.914 -0.165 0.000 2.409 129 V HA 0.743 4.900 4.120 0.061 0.000 0.291 129 V C 0.061 176.184 176.094 0.048 0.000 1.020 129 V CA -0.492 61.774 62.300 -0.057 0.000 0.848 129 V CB 1.459 33.214 31.823 -0.114 0.000 0.990 129 V HN 1.142 nan 8.190 nan 0.000 0.430 130 T N 1.098 115.673 114.554 0.035 0.000 2.665 130 T HA 0.452 4.839 4.350 0.061 0.000 0.303 130 T C -1.283 173.320 174.700 -0.163 0.000 1.334 130 T CA -0.856 61.245 62.100 0.002 0.000 1.011 130 T CB 1.070 69.966 68.868 0.046 0.000 1.573 130 T HN 0.420 nan 8.240 nan 0.000 0.492 131 W N 1.566 122.681 121.300 -0.308 0.000 2.313 131 W HA 0.512 5.181 4.660 0.014 0.000 0.328 131 W C 1.956 178.309 176.519 -0.276 0.000 1.197 131 W CA -0.630 56.502 57.345 -0.355 0.000 1.235 131 W CB 0.750 29.766 29.460 -0.740 0.000 1.158 131 W HN 0.570 nan 8.180 nan 0.000 0.578 132 R N 1.482 122.079 120.500 0.162 0.000 2.113 132 R HA -0.194 4.183 4.340 0.061 0.000 0.244 132 R C 1.969 178.208 176.300 -0.101 0.000 1.142 132 R CA 2.225 58.283 56.100 -0.070 0.000 0.953 132 R CB -1.119 29.250 30.300 0.115 0.000 0.860 132 R HN 0.854 nan 8.270 nan 0.000 0.438 133 G N -0.035 108.765 108.800 0.001 0.000 2.450 133 G HA2 -0.261 3.736 3.960 0.061 0.000 0.220 133 G HA3 -0.261 3.736 3.960 0.061 0.000 0.220 133 G C 1.105 176.039 174.900 0.056 0.000 1.130 133 G CA 1.077 46.180 45.100 0.005 0.000 0.760 133 G HN 0.442 nan 8.290 nan 0.000 0.557 134 H N 0.430 119.443 119.070 -0.096 0.000 2.321 134 H HA 0.052 4.628 4.556 0.033 0.000 0.300 134 H C 2.702 177.828 175.328 -0.337 0.000 1.087 134 H CA 0.865 56.786 56.048 -0.212 0.000 1.319 134 H CB -0.713 28.974 29.762 -0.125 0.000 1.379 134 H HN 0.292 nan 8.280 nan 0.000 0.501 135 L N -0.122 120.995 121.223 -0.177 0.000 2.131 135 L HA -0.160 4.217 4.340 0.061 0.000 0.210 135 L C 2.373 179.074 176.870 -0.281 0.000 1.092 135 L CA 1.463 56.128 54.840 -0.292 0.000 0.759 135 L CB -0.648 41.179 42.059 -0.386 0.000 0.903 135 L HN 0.259 nan 8.230 nan 0.000 0.435 136 T N -0.341 114.074 114.554 -0.230 0.000 2.684 136 T HA -0.205 4.182 4.350 0.061 0.000 0.267 136 T C 1.899 176.489 174.700 -0.183 0.000 1.036 136 T CA 1.318 63.305 62.100 -0.188 0.000 1.148 136 T CB -0.112 68.677 68.868 -0.132 0.000 0.863 136 T HN 0.305 nan 8.240 nan 0.000 0.436 137 K N 0.610 120.868 120.400 -0.237 0.000 2.147 137 K HA 0.037 4.394 4.320 0.061 0.000 0.205 137 K C 2.227 178.594 176.600 -0.388 0.000 1.049 137 K CA 0.854 56.960 56.287 -0.301 0.000 0.936 137 K CB -0.313 31.916 32.500 -0.451 0.000 0.722 137 K HN 0.328 nan 8.250 nan 0.000 0.446 138 L N 0.747 121.690 121.223 -0.466 0.000 2.005 138 L HA -0.173 4.204 4.340 0.061 0.000 0.207 138 L C 2.384 179.220 176.870 -0.056 0.000 1.072 138 L CA 0.993 55.636 54.840 -0.329 0.000 0.744 138 L CB -0.517 41.247 42.059 -0.491 0.000 0.895 138 L HN 0.154 nan 8.230 nan 0.000 0.433 139 L N -0.046 121.117 121.223 -0.101 0.000 2.051 139 L HA -0.264 4.112 4.340 0.061 0.000 0.214 139 L C 2.690 179.573 176.870 0.022 0.000 1.076 139 L CA 2.216 57.052 54.840 -0.006 0.000 0.758 139 L CB -0.752 41.284 42.059 -0.039 0.000 0.890 139 L HN 0.527 nan 8.230 nan 0.000 0.433 140 T N -6.125 108.407 114.554 -0.037 0.000 3.100 140 T HA -0.045 4.342 4.350 0.061 0.000 0.253 140 T C 1.613 176.256 174.700 -0.095 0.000 1.118 140 T CA 0.805 62.901 62.100 -0.005 0.000 1.058 140 T CB -0.171 68.691 68.868 -0.010 0.000 0.953 140 T HN 0.174 nan 8.240 nan 0.000 0.515 141 T N 3.312 117.688 114.554 -0.297 0.000 2.635 141 T HA -0.066 4.321 4.350 0.061 0.000 0.267 141 T C -0.574 173.706 174.700 -0.699 0.000 1.040 141 T CA 1.797 63.471 62.100 -0.710 0.000 1.156 141 T CB -1.464 66.793 68.868 -1.018 0.000 0.863 141 T HN 0.409 nan 8.240 nan 0.000 0.430 142 P HA -0.063 nan 4.420 nan 0.000 0.221 142 P C 0.357 177.326 177.300 -0.550 0.000 1.145 142 P CA 1.151 63.837 63.100 -0.690 0.000 0.795 142 P CB -0.145 31.089 31.700 -0.776 0.000 0.775 143 Y N -1.916 118.342 120.300 -0.070 0.000 2.481 143 Y HA 0.257 4.843 4.550 0.060 0.000 0.247 143 Y C 0.875 176.816 175.900 0.069 0.000 1.151 143 Y CA -0.632 57.480 58.100 0.020 0.000 1.238 143 Y CB -0.185 38.291 38.460 0.026 0.000 1.179 143 Y HN -0.137 nan 8.280 nan 0.000 0.524 144 E N 1.413 121.736 120.200 0.204 0.000 2.223 144 E HA 0.243 4.629 4.350 0.061 0.000 0.282 144 E C 0.396 177.180 176.600 0.306 0.000 1.046 144 E CA 0.078 56.639 56.400 0.269 0.000 0.857 144 E CB 0.558 30.444 29.700 0.309 0.000 1.055 144 E HN 0.281 nan 8.360 nan 0.000 0.409 145 R N 3.038 123.653 120.500 0.191 0.000 2.476 145 R HA 0.111 4.487 4.340 0.061 0.000 0.276 145 R C 0.893 177.216 176.300 0.039 0.000 0.941 145 R CA 0.442 56.605 56.100 0.106 0.000 1.088 145 R CB 0.501 30.859 30.300 0.097 0.000 1.216 145 R HN 0.631 nan 8.270 nan 0.000 0.533 146 Q N -0.296 119.538 119.800 0.057 0.000 2.586 146 Q HA 0.232 4.609 4.340 0.061 0.000 0.243 146 Q C -0.098 175.911 176.000 0.015 0.000 0.846 146 Q CA -0.135 55.677 55.803 0.015 0.000 0.959 146 Q CB 0.514 29.259 28.738 0.011 0.000 1.227 146 Q HN 0.049 nan 8.270 nan 0.000 0.611 147 E N 1.583 121.832 120.200 0.081 0.000 2.113 147 E HA 0.452 4.839 4.350 0.061 0.000 0.273 147 E C -0.618 176.085 176.600 0.171 0.000 0.924 147 E CA -0.580 55.883 56.400 0.105 0.000 0.764 147 E CB 1.608 31.391 29.700 0.138 0.000 1.104 147 E HN 0.347 nan 8.360 nan 0.000 0.406 148 G N 3.293 112.112 108.800 0.030 0.000 2.588 148 G HA2 0.384 4.380 3.960 0.061 0.000 0.281 148 G HA3 0.384 4.380 3.960 0.061 0.000 0.281 148 G C -0.687 174.344 174.900 0.219 0.000 1.236 148 G CA -0.465 44.613 45.100 -0.037 0.000 0.969 148 G HN 0.617 nan 8.290 nan 0.000 0.504 149 W N -2.071 119.382 121.300 0.255 0.000 3.025 149 W HA 0.676 5.370 4.660 0.056 0.000 0.343 149 W C -1.394 175.216 176.519 0.152 0.000 1.246 149 W CA -0.953 56.490 57.345 0.163 0.000 1.178 149 W CB 1.136 30.667 29.460 0.119 0.000 1.463 149 W HN 0.433 nan 8.180 nan 0.000 0.578 150 Q N 1.467 121.619 119.800 0.587 0.000 2.331 150 Q HA 0.598 4.975 4.340 0.061 0.000 0.272 150 Q C -1.341 174.880 176.000 0.369 0.000 1.062 150 Q CA -0.930 55.160 55.803 0.480 0.000 0.806 150 Q CB 3.486 32.358 28.738 0.224 0.000 1.312 150 Q HN 0.416 nan 8.270 nan 0.000 0.431 151 L N 1.495 122.970 121.223 0.421 0.000 2.376 151 L HA 0.719 5.096 4.340 0.061 0.000 0.275 151 L C -0.478 176.585 176.870 0.321 0.000 0.987 151 L CA -0.901 54.064 54.840 0.207 0.000 0.828 151 L CB 1.881 43.987 42.059 0.078 0.000 1.249 151 L HN 0.633 nan 8.230 nan 0.000 0.409 152 A N 2.811 125.733 122.820 0.169 0.000 2.362 152 A HA 0.774 5.131 4.320 0.061 0.000 0.276 152 A C 0.045 177.895 177.584 0.443 0.000 1.153 152 A CA -0.192 52.017 52.037 0.287 0.000 0.813 152 A CB 0.676 19.850 19.000 0.290 0.000 1.081 152 A HN 0.750 nan 8.150 nan 0.000 0.507 153 A N 2.431 125.603 122.820 0.586 0.000 2.318 153 A HA 0.751 5.108 4.320 0.061 0.000 0.324 153 A C -0.044 177.857 177.584 0.528 0.000 1.170 153 A CA -0.406 51.984 52.037 0.588 0.000 0.810 153 A CB 0.982 20.347 19.000 0.608 0.000 1.198 153 A HN 0.902 nan 8.150 nan 0.000 0.484 154 S N 0.944 116.936 115.700 0.488 0.000 2.614 154 S HA 0.474 4.981 4.470 0.061 0.000 0.288 154 S C -0.393 174.399 174.600 0.320 0.000 1.137 154 S CA -0.613 57.742 58.200 0.258 0.000 0.992 154 S CB 1.481 64.612 63.200 -0.115 0.000 1.026 154 S HN 0.762 nan 8.310 nan 0.000 0.486 155 R N 2.220 122.870 120.500 0.249 0.000 2.297 155 R HA 0.566 4.943 4.340 0.061 0.000 0.308 155 R C -1.656 174.849 176.300 0.342 0.000 1.029 155 R CA -0.327 55.925 56.100 0.254 0.000 0.929 155 R CB 0.526 30.906 30.300 0.133 0.000 1.046 155 R HN 0.542 nan 8.270 nan 0.000 0.461 156 F N 4.949 125.035 119.950 0.227 0.000 2.653 156 F HA 0.137 4.704 4.527 0.067 0.000 0.327 156 F C -0.813 175.098 175.800 0.186 0.000 1.195 156 F CA -0.900 57.208 58.000 0.180 0.000 0.993 156 F CB 1.334 40.423 39.000 0.149 0.000 1.259 156 F HN 0.771 nan 8.300 nan 0.000 0.478 157 Q N 4.370 123.926 119.800 -0.407 0.000 2.426 157 Q HA -0.191 4.186 4.340 0.061 0.000 0.359 157 Q C 0.829 176.731 176.000 -0.163 0.000 1.381 157 Q CA 1.133 56.731 55.803 -0.341 0.000 1.060 157 Q CB -2.150 26.276 28.738 -0.519 0.000 1.253 157 Q HN 1.955 nan 8.270 nan 0.000 0.363 158 G N -0.849 107.905 108.800 -0.076 0.000 2.640 158 G HA2 -0.364 3.633 3.960 0.061 0.000 0.226 158 G HA3 -0.364 3.633 3.960 0.061 0.000 0.226 158 G C 0.397 175.254 174.900 -0.071 0.000 1.222 158 G CA 0.154 45.213 45.100 -0.069 0.000 0.729 158 G HN 0.765 nan 8.290 nan 0.000 0.516 159 T N 2.293 116.793 114.554 -0.090 0.000 2.908 159 T HA 0.398 4.785 4.350 0.061 0.000 0.301 159 T C 0.150 174.757 174.700 -0.155 0.000 1.019 159 T CA 0.465 62.443 62.100 -0.204 0.000 1.152 159 T CB 1.737 70.411 68.868 -0.323 0.000 0.966 159 T HN 0.756 nan 8.240 nan 0.000 0.540 160 L N 4.866 125.967 121.223 -0.203 0.000 2.264 160 L HA 0.445 4.822 4.340 0.061 0.000 0.289 160 L C -1.286 175.510 176.870 -0.124 0.000 1.044 160 L CA -0.439 54.364 54.840 -0.061 0.000 0.807 160 L CB 0.092 42.124 42.059 -0.046 0.000 1.192 160 L HN 0.551 nan 8.230 nan 0.000 0.425 161 Y N 5.468 125.899 120.300 0.217 0.000 2.341 161 Y HA 0.615 5.201 4.550 0.060 0.000 0.337 161 Y C -0.427 175.685 175.900 0.353 0.000 1.014 161 Y CA -0.595 57.684 58.100 0.298 0.000 1.111 161 Y CB 1.470 40.184 38.460 0.423 0.000 1.194 161 Y HN 0.384 nan 8.280 nan 0.000 0.462 162 L N 2.888 124.305 121.223 0.322 0.000 2.356 162 L HA 0.615 4.992 4.340 0.061 0.000 0.277 162 L C -0.452 176.442 176.870 0.041 0.000 0.996 162 L CA -0.620 54.326 54.840 0.176 0.000 0.822 162 L CB 2.007 44.147 42.059 0.135 0.000 1.256 162 L HN 0.543 nan 8.230 nan 0.000 0.413 163 S N 2.160 117.698 115.700 -0.270 0.000 2.672 163 S HA 0.225 4.732 4.470 0.061 0.000 0.291 163 S C -0.721 173.687 174.600 -0.320 0.000 1.145 163 S CA -0.639 57.344 58.200 -0.362 0.000 1.013 163 S CB 1.468 63.961 63.200 -1.179 0.000 1.017 163 S HN 0.679 nan 8.310 nan 0.000 0.487 164 E N 3.164 123.100 120.200 -0.439 0.000 2.413 164 E HA 0.294 4.681 4.350 0.061 0.000 0.263 164 E C -0.975 175.550 176.600 -0.126 0.000 1.015 164 E CA -0.153 55.994 56.400 -0.422 0.000 0.916 164 E CB 0.669 29.952 29.700 -0.694 0.000 0.947 164 E HN 0.429 nan 8.360 nan 0.000 0.440 165 V N 4.676 124.581 119.914 -0.015 0.000 2.417 165 V HA 0.119 4.276 4.120 0.061 0.000 0.291 165 V C -0.009 176.138 176.094 0.088 0.000 1.024 165 V CA -0.592 61.758 62.300 0.082 0.000 0.861 165 V CB 1.473 33.399 31.823 0.172 0.000 0.985 165 V HN 0.753 nan 8.190 nan 0.000 0.436 166 E N 3.196 123.442 120.200 0.077 0.000 2.351 166 E HA 0.147 4.534 4.350 0.061 0.000 0.266 166 E C 0.322 176.976 176.600 0.090 0.000 1.031 166 E CA -0.342 56.102 56.400 0.073 0.000 0.911 166 E CB 0.719 30.451 29.700 0.054 0.000 0.986 166 E HN 0.862 nan 8.360 nan 0.000 0.446 167 T N 2.465 117.073 114.554 0.091 0.000 2.918 167 T HA 0.136 4.522 4.350 0.061 0.000 0.302 167 T C -1.784 172.951 174.700 0.059 0.000 1.045 167 T CA -1.541 60.609 62.100 0.082 0.000 1.114 167 T CB 1.145 70.055 68.868 0.070 0.000 0.965 167 T HN 0.297 nan 8.240 nan 0.000 0.540 168 P HA -0.175 nan 4.420 nan 0.000 0.216 168 P C 1.697 179.013 177.300 0.026 0.000 1.157 168 P CA 1.902 65.024 63.100 0.035 0.000 0.880 168 P CB -0.302 31.417 31.700 0.032 0.000 0.791 169 A N -0.372 122.461 122.820 0.021 0.000 1.902 169 A HA -0.109 4.247 4.320 0.061 0.000 0.217 169 A C 2.337 179.934 177.584 0.021 0.000 1.181 169 A CA 2.176 54.221 52.037 0.013 0.000 0.623 169 A CB -1.564 17.436 19.000 -0.000 0.000 0.818 169 A HN 0.212 nan 8.150 nan 0.000 0.443 170 A N -0.535 122.305 122.820 0.033 0.000 1.930 170 A HA -0.135 4.222 4.320 0.061 0.000 0.217 170 A C 2.251 179.858 177.584 0.038 0.000 1.175 170 A CA 1.560 53.621 52.037 0.041 0.000 0.627 170 A CB -0.495 18.538 19.000 0.056 0.000 0.815 170 A HN 0.528 nan 8.150 nan 0.000 0.443 171 R N -0.307 120.215 120.500 0.036 0.000 2.096 171 R HA -0.126 4.251 4.340 0.061 0.000 0.235 171 R C 2.275 178.591 176.300 0.027 0.000 1.127 171 R CA 1.395 57.514 56.100 0.032 0.000 0.968 171 R CB -0.374 29.943 30.300 0.029 0.000 0.861 171 R HN 0.457 nan 8.270 nan 0.000 0.440 172 A N 0.771 123.605 122.820 0.023 0.000 1.877 172 A HA -0.216 4.141 4.320 0.061 0.000 0.216 172 A C 2.063 179.660 177.584 0.022 0.000 1.186 172 A CA 1.437 53.485 52.037 0.019 0.000 0.620 172 A CB -0.502 18.507 19.000 0.014 0.000 0.822 172 A HN 0.465 nan 8.150 nan 0.000 0.443 173 Q N -1.073 118.742 119.800 0.024 0.000 2.084 173 Q HA -0.195 4.182 4.340 0.061 0.000 0.202 173 Q C 2.360 178.381 176.000 0.034 0.000 0.978 173 Q CA 1.716 57.535 55.803 0.027 0.000 0.844 173 Q CB -0.197 28.557 28.738 0.027 0.000 0.898 173 Q HN 0.697 nan 8.270 nan 0.000 0.426 174 R N 0.650 121.172 120.500 0.037 0.000 2.083 174 R HA -0.156 4.221 4.340 0.061 0.000 0.237 174 R C 2.021 178.346 176.300 0.041 0.000 1.137 174 R CA 1.294 57.420 56.100 0.044 0.000 0.951 174 R CB -0.200 30.126 30.300 0.043 0.000 0.851 174 R HN 0.234 nan 8.270 nan 0.000 0.434 175 L N -0.053 121.190 121.223 0.033 0.000 2.217 175 L HA -0.005 4.372 4.340 0.061 0.000 0.211 175 L C 2.012 178.900 176.870 0.030 0.000 1.107 175 L CA 0.931 55.789 54.840 0.029 0.000 0.783 175 L CB -0.178 41.895 42.059 0.022 0.000 0.919 175 L HN 0.283 nan 8.230 nan 0.000 0.442 176 A N -0.468 122.369 122.820 0.029 0.000 2.415 176 A HA 0.123 4.480 4.320 0.061 0.000 0.248 176 A C 0.664 178.268 177.584 0.034 0.000 1.299 176 A CA -0.368 51.686 52.037 0.028 0.000 0.899 176 A CB -0.336 18.677 19.000 0.022 0.000 0.997 176 A HN 0.167 nan 8.150 nan 0.000 0.506 177 R N 2.001 122.527 120.500 0.043 0.000 2.473 177 R HA 0.111 4.488 4.340 0.061 0.000 0.315 177 R C -2.209 174.124 176.300 0.054 0.000 0.972 177 R CA -0.916 55.216 56.100 0.052 0.000 1.047 177 R CB 0.176 30.517 30.300 0.070 0.000 0.932 177 R HN 0.352 nan 8.270 nan 0.000 0.411 178 P HA 0.081 nan 4.420 nan 0.000 0.272 178 P C -2.230 175.106 177.300 0.060 0.000 1.230 178 P CA -1.492 61.635 63.100 0.045 0.000 0.788 178 P CB 0.529 32.248 31.700 0.032 0.000 0.949 179 P HA -0.165 nan 4.420 nan 0.000 0.218 179 P C 1.759 179.099 177.300 0.066 0.000 1.154 179 P CA 1.531 64.685 63.100 0.090 0.000 0.872 179 P CB -0.156 31.591 31.700 0.078 0.000 0.790 180 L N -2.149 119.096 121.223 0.035 0.000 2.141 180 L HA -0.157 4.220 4.340 0.061 0.000 0.209 180 L C 2.402 179.270 176.870 -0.003 0.000 1.094 180 L CA 0.898 55.742 54.840 0.006 0.000 0.763 180 L CB -0.734 41.328 42.059 0.005 0.000 0.908 180 L HN 0.001 nan 8.230 nan 0.000 0.437 181 L N -0.386 120.850 121.223 0.021 0.000 2.109 181 L HA -0.139 4.238 4.340 0.061 0.000 0.207 181 L C 2.783 179.678 176.870 0.042 0.000 1.086 181 L CA 1.454 56.310 54.840 0.027 0.000 0.760 181 L CB -0.302 41.780 42.059 0.040 0.000 0.910 181 L HN 0.087 nan 8.230 nan 0.000 0.437 182 R N -0.599 119.944 120.500 0.071 0.000 2.092 182 R HA -0.139 4.238 4.340 0.061 0.000 0.231 182 R C 2.075 178.367 176.300 -0.012 0.000 1.119 182 R CA 1.571 57.751 56.100 0.133 0.000 0.970 182 R CB -0.410 30.032 30.300 0.236 0.000 0.864 182 R HN 0.508 nan 8.270 nan 0.000 0.440 183 E N 0.890 120.968 120.200 -0.204 0.000 2.051 183 E HA -0.197 4.190 4.350 0.061 0.000 0.192 183 E C 2.023 178.459 176.600 -0.273 0.000 0.991 183 E CA 0.991 57.053 56.400 -0.563 0.000 0.799 183 E CB -0.174 29.291 29.700 -0.392 0.000 0.748 183 E HN 0.091 nan 8.360 nan 0.000 0.449 184 L N 0.753 121.901 121.223 -0.124 0.000 2.013 184 L HA -0.217 4.160 4.340 0.061 0.000 0.212 184 L C 2.177 179.021 176.870 -0.044 0.000 1.073 184 L CA 1.821 56.621 54.840 -0.067 0.000 0.753 184 L CB -0.325 41.712 42.059 -0.036 0.000 0.890 184 L HN 0.140 nan 8.230 nan 0.000 0.432 185 M N -2.010 117.591 119.600 0.003 0.000 2.086 185 M HA -0.235 4.281 4.480 0.061 0.000 0.261 185 M C 2.316 178.683 176.300 0.111 0.000 1.067 185 M CA 2.189 57.524 55.300 0.057 0.000 1.116 185 M CB -0.637 32.070 32.600 0.178 0.000 1.348 185 M HN 0.420 nan 8.290 nan 0.000 0.407 186 Y N 0.977 121.243 120.300 -0.057 0.000 2.151 186 Y HA -0.293 4.293 4.550 0.060 0.000 0.284 186 Y C 2.187 178.019 175.900 -0.114 0.000 1.166 186 Y CA 1.931 59.910 58.100 -0.203 0.000 1.163 186 Y CB -0.212 37.880 38.460 -0.612 0.000 0.974 186 Y HN 0.135 nan 8.280 nan 0.000 0.511 187 M N -0.478 119.102 119.600 -0.034 0.000 2.108 187 M HA -0.195 4.322 4.480 0.061 0.000 0.261 187 M C 2.443 178.695 176.300 -0.079 0.000 1.066 187 M CA 1.705 56.978 55.300 -0.044 0.000 1.107 187 M CB -0.954 31.632 32.600 -0.024 0.000 1.356 187 M HN 0.498 nan 8.290 nan 0.000 0.406 188 G N -0.723 108.001 108.800 -0.128 0.000 2.440 188 G HA2 -0.234 3.763 3.960 0.061 0.000 0.218 188 G HA3 -0.234 3.763 3.960 0.061 0.000 0.218 188 G C 1.199 175.987 174.900 -0.188 0.000 1.154 188 G CA 0.837 45.827 45.100 -0.182 0.000 0.767 188 G HN 0.427 nan 8.290 nan 0.000 0.552 189 Y N 0.423 120.647 120.300 -0.127 0.000 2.263 189 Y HA -0.010 4.574 4.550 0.058 0.000 0.292 189 Y C 2.795 178.552 175.900 -0.238 0.000 1.130 189 Y CA 1.302 59.303 58.100 -0.166 0.000 1.179 189 Y CB 0.024 38.373 38.460 -0.184 0.000 0.998 189 Y HN 0.094 nan 8.280 nan 0.000 0.532 190 K N 0.652 120.905 120.400 -0.245 0.000 2.063 190 K HA -0.217 4.140 4.320 0.061 0.000 0.208 190 K C 1.814 178.441 176.600 0.044 0.000 1.048 190 K CA 1.388 57.539 56.287 -0.226 0.000 0.928 190 K CB -0.984 31.347 32.500 -0.282 0.000 0.713 190 K HN 0.245 nan 8.250 nan 0.000 0.442 191 F N 2.106 122.046 119.950 -0.017 0.000 2.115 191 F HA -0.234 4.329 4.527 0.060 0.000 0.300 191 F C 1.531 177.321 175.800 -0.016 0.000 1.092 191 F CA 2.068 60.093 58.000 0.043 0.000 1.245 191 F CB -0.342 38.654 39.000 -0.007 0.000 0.995 191 F HN 0.221 nan 8.300 nan 0.000 0.481 192 E N -0.319 119.772 120.200 -0.182 0.000 2.085 192 E HA -0.272 4.115 4.350 0.061 0.000 0.194 192 E C 2.138 178.562 176.600 -0.292 0.000 0.994 192 E CA 1.505 57.742 56.400 -0.271 0.000 0.801 192 E CB -0.396 29.242 29.700 -0.104 0.000 0.743 192 E HN 0.622 nan 8.360 nan 0.000 0.453 193 Q N -0.397 119.245 119.800 -0.264 0.000 2.291 193 Q HA -0.153 4.224 4.340 0.061 0.000 0.206 193 Q C 1.457 177.183 176.000 -0.456 0.000 0.976 193 Q CA 1.080 56.684 55.803 -0.331 0.000 0.875 193 Q CB -0.042 28.483 28.738 -0.355 0.000 0.927 193 Q HN 0.495 nan 8.270 nan 0.000 0.450 194 Y N -1.163 118.843 120.300 -0.489 0.000 2.517 194 Y HA 0.048 4.635 4.550 0.061 0.000 0.281 194 Y C 1.908 177.344 175.900 -0.774 0.000 1.125 194 Y CA 0.369 58.020 58.100 -0.748 0.000 1.283 194 Y CB 0.519 38.165 38.460 -1.358 0.000 1.042 194 Y HN 0.072 nan 8.280 nan 0.000 0.547 195 M N -1.817 117.470 119.600 -0.522 0.000 2.308 195 M HA 0.169 4.686 4.480 0.061 0.000 0.269 195 M C -0.430 175.721 176.300 -0.247 0.000 1.040 195 M CA 0.328 55.375 55.300 -0.421 0.000 1.024 195 M CB -0.129 32.130 32.600 -0.567 0.000 1.465 195 M HN 0.025 nan 8.290 nan 0.000 0.517 196 C N 0.516 119.688 119.300 -0.212 0.000 2.802 196 C HA 0.908 5.405 4.460 0.061 0.000 0.307 196 C C 0.187 175.120 174.990 -0.096 0.000 1.222 196 C CA -1.178 57.770 59.018 -0.116 0.000 1.580 196 C CB 1.721 29.396 27.740 -0.108 0.000 2.119 196 C HN 0.479 nan 8.230 nan 0.000 0.479 197 A N 0.862 123.668 122.820 -0.022 0.000 2.430 197 A HA 0.738 5.095 4.320 0.061 0.000 0.300 197 A C 0.161 177.793 177.584 0.080 0.000 1.124 197 A CA -0.362 51.677 52.037 0.003 0.000 0.766 197 A CB 0.858 19.862 19.000 0.007 0.000 1.328 197 A HN 0.883 nan 8.150 nan 0.000 0.424 198 D N -0.168 120.271 120.400 0.065 0.000 2.355 198 D HA 0.105 4.781 4.640 0.061 0.000 0.218 198 D C 0.191 176.631 176.300 0.233 0.000 1.004 198 D CA 0.902 54.971 54.000 0.116 0.000 0.880 198 D CB 0.021 40.842 40.800 0.034 0.000 0.911 198 D HN 0.390 nan 8.370 nan 0.000 0.528 199 K N 0.525 121.004 120.400 0.131 0.000 2.385 199 K HA 0.399 4.756 4.320 0.061 0.000 0.248 199 K C -2.769 173.686 176.600 -0.241 0.000 0.955 199 K CA -2.424 53.812 56.287 -0.085 0.000 0.816 199 K CB 2.233 34.681 32.500 -0.087 0.000 1.250 199 K HN -0.136 nan 8.250 nan 0.000 0.434 200 P HA -0.072 nan 4.420 nan 0.000 0.264 200 P C 0.540 177.734 177.300 -0.178 0.000 1.193 200 P CA 0.807 63.638 63.100 -0.449 0.000 0.763 200 P CB 0.446 31.857 31.700 -0.481 0.000 0.810 201 G N 2.072 110.821 108.800 -0.086 0.000 2.175 201 G HA2 -0.208 3.789 3.960 0.061 0.000 0.265 201 G HA3 -0.208 3.789 3.960 0.061 0.000 0.265 201 G C 0.597 175.466 174.900 -0.051 0.000 0.979 201 G CA 0.063 45.128 45.100 -0.059 0.000 0.663 201 G HN 0.910 nan 8.290 nan 0.000 0.533 202 G N -0.088 108.684 108.800 -0.047 0.000 2.606 202 G HA2 0.583 4.580 3.960 0.061 0.000 0.252 202 G HA3 0.583 4.580 3.960 0.061 0.000 0.252 202 G C 0.572 175.452 174.900 -0.034 0.000 1.206 202 G CA 0.826 45.904 45.100 -0.036 0.000 0.861 202 G HN 1.611 nan 8.290 nan 0.000 0.561 203 S N 1.239 116.921 115.700 -0.031 0.000 2.513 203 S HA 0.467 4.974 4.470 0.061 0.000 0.276 203 S C -2.414 172.160 174.600 -0.044 0.000 1.254 203 S CA -1.169 57.013 58.200 -0.030 0.000 1.053 203 S CB 1.356 64.546 63.200 -0.017 0.000 0.958 203 S HN 0.331 nan 8.310 nan 0.000 0.491 204 P HA 0.206 nan 4.420 nan 0.000 0.266 204 P C -0.914 176.324 177.300 -0.103 0.000 1.195 204 P CA 0.150 63.187 63.100 -0.105 0.000 0.768 204 P CB 0.289 31.901 31.700 -0.146 0.000 0.838 205 D N 3.349 123.672 120.400 -0.127 0.000 2.438 205 D HA 0.188 4.865 4.640 0.061 0.000 0.257 205 D C -1.863 174.331 176.300 -0.176 0.000 1.148 205 D CA -2.057 51.874 54.000 -0.115 0.000 0.902 205 D CB 0.662 41.418 40.800 -0.073 0.000 1.062 205 D HN 0.151 nan 8.370 nan 0.000 0.518 206 P HA 0.038 nan 4.420 nan 0.000 0.257 206 P C 0.888 178.079 177.300 -0.181 0.000 1.281 206 P CA 0.101 62.983 63.100 -0.364 0.000 0.826 206 P CB 0.187 31.414 31.700 -0.789 0.000 1.237 207 S N -1.480 114.161 115.700 -0.098 0.000 2.489 207 S HA 0.102 4.609 4.470 0.061 0.000 0.228 207 S C 1.297 175.885 174.600 -0.020 0.000 0.995 207 S CA 0.387 58.565 58.200 -0.036 0.000 0.934 207 S CB -0.859 62.332 63.200 -0.016 0.000 0.771 207 S HN 0.190 nan 8.310 nan 0.000 0.522 208 G N 1.434 110.213 108.800 -0.035 0.000 2.531 208 G HA2 0.496 4.493 3.960 0.061 0.000 0.253 208 G HA3 0.496 4.493 3.960 0.061 0.000 0.253 208 G C -0.563 174.345 174.900 0.013 0.000 1.439 208 G CA -0.732 44.361 45.100 -0.012 0.000 1.056 208 G HN 0.640 nan 8.290 nan 0.000 0.555 209 E N -1.548 118.669 120.200 0.027 0.000 2.242 209 E HA 0.435 4.822 4.350 0.061 0.000 0.275 209 E C -0.383 176.260 176.600 0.071 0.000 1.002 209 E CA -0.983 55.462 56.400 0.076 0.000 0.841 209 E CB 1.981 31.726 29.700 0.073 0.000 1.109 209 E HN 0.466 nan 8.360 nan 0.000 0.394 210 V N 2.079 122.081 119.914 0.147 0.000 2.385 210 V HA 0.340 4.497 4.120 0.061 0.000 0.269 210 V C -0.838 175.359 176.094 0.171 0.000 1.043 210 V CA -0.576 61.786 62.300 0.103 0.000 0.906 210 V CB 0.788 32.593 31.823 -0.029 0.000 0.995 210 V HN 0.744 nan 8.190 nan 0.000 0.467 211 N N 4.278 123.007 118.700 0.048 0.000 2.518 211 N HA 0.292 5.069 4.740 0.061 0.000 0.254 211 N C 0.679 176.148 175.510 -0.069 0.000 0.979 211 N CA 0.223 53.276 53.050 0.006 0.000 0.930 211 N CB 2.046 40.532 38.487 -0.002 0.000 1.152 211 N HN 0.921 nan 8.380 nan 0.000 0.505 212 T N 0.162 114.636 114.554 -0.134 0.000 3.219 212 T HA 0.129 4.516 4.350 0.061 0.000 0.249 212 T C 0.880 175.495 174.700 -0.143 0.000 1.099 212 T CA 0.129 62.074 62.100 -0.259 0.000 0.988 212 T CB -0.421 68.120 68.868 -0.545 0.000 0.999 212 T HN 0.380 nan 8.240 nan 0.000 0.550 213 N N 0.743 119.395 118.700 -0.079 0.000 2.331 213 N HA 0.063 4.840 4.740 0.061 0.000 0.180 213 N C 0.026 175.527 175.510 -0.015 0.000 1.019 213 N CA 0.226 53.257 53.050 -0.032 0.000 0.881 213 N CB -0.007 38.473 38.487 -0.012 0.000 0.972 213 N HN 0.272 nan 8.380 nan 0.000 0.435 214 V N 1.153 121.052 119.914 -0.024 0.000 2.508 214 V HA 0.516 4.673 4.120 0.061 0.000 0.281 214 V C 0.141 176.232 176.094 -0.005 0.000 1.041 214 V CA -0.352 61.945 62.300 -0.006 0.000 1.016 214 V CB 0.552 32.367 31.823 -0.013 0.000 0.984 214 V HN 0.194 nan 8.190 nan 0.000 0.478 215 A N 4.881 127.709 122.820 0.013 0.000 2.549 215 A HA 0.745 5.102 4.320 0.061 0.000 0.297 215 A C -1.726 175.870 177.584 0.020 0.000 1.061 215 A CA -0.576 51.466 52.037 0.008 0.000 0.690 215 A CB 1.566 20.566 19.000 0.001 0.000 1.287 215 A HN 0.825 nan 8.150 nan 0.000 0.402 216 Y N 0.934 121.140 120.300 -0.156 0.000 2.350 216 Y HA 0.597 5.186 4.550 0.066 0.000 0.338 216 Y C -0.854 174.851 175.900 -0.324 0.000 0.961 216 Y CA -1.067 56.892 58.100 -0.236 0.000 1.100 216 Y CB 1.501 39.819 38.460 -0.236 0.000 1.179 216 Y HN 0.782 nan 8.280 nan 0.000 0.454 217 C N 4.519 123.118 119.300 -1.169 0.000 2.369 217 C HA 0.591 5.088 4.460 0.061 0.000 0.322 217 C C 0.044 174.214 174.990 -1.367 0.000 1.258 217 C CA -0.819 57.506 59.018 -1.155 0.000 1.487 217 C CB 0.783 27.773 27.740 -1.250 0.000 2.165 217 C HN 0.877 nan 8.230 nan 0.000 0.483 218 S N 1.948 117.090 115.700 -0.930 0.000 2.562 218 S HA 0.630 5.137 4.470 0.061 0.000 0.275 218 S C -0.539 173.711 174.600 -0.584 0.000 1.281 218 S CA -0.308 57.515 58.200 -0.628 0.000 1.045 218 S CB 0.531 63.549 63.200 -0.303 0.000 0.962 218 S HN 0.565 nan 8.310 nan 0.000 0.503 219 V N 6.549 126.091 119.914 -0.620 0.000 2.370 219 V HA 0.499 4.656 4.120 0.061 0.000 0.283 219 V C -0.367 175.356 176.094 -0.619 0.000 1.023 219 V CA -0.516 61.325 62.300 -0.764 0.000 0.857 219 V CB 0.809 31.796 31.823 -1.394 0.000 0.985 219 V HN 0.782 nan 8.190 nan 0.000 0.443 220 L N 4.916 125.722 121.223 -0.695 0.000 2.341 220 L HA 0.701 5.078 4.340 0.061 0.000 0.267 220 L C -0.007 176.478 176.870 -0.642 0.000 1.009 220 L CA -0.602 53.833 54.840 -0.676 0.000 0.819 220 L CB 1.959 43.532 42.059 -0.809 0.000 1.323 220 L HN 0.511 nan 8.230 nan 0.000 0.425 221 R N 1.199 121.469 120.500 -0.382 0.000 2.445 221 R HA 0.772 5.149 4.340 0.061 0.000 0.308 221 R C -1.058 175.175 176.300 -0.110 0.000 0.961 221 R CA 0.005 55.998 56.100 -0.178 0.000 0.862 221 R CB 1.957 32.123 30.300 -0.223 0.000 1.144 221 R HN 0.770 nan 8.270 nan 0.000 0.447 222 S N 2.137 117.882 115.700 0.076 0.000 2.843 222 S HA 0.612 5.119 4.470 0.061 0.000 0.301 222 S C -1.718 172.967 174.600 0.142 0.000 1.206 222 S CA -0.814 57.400 58.200 0.023 0.000 0.875 222 S CB 1.460 64.634 63.200 -0.044 0.000 1.248 222 S HN 0.674 nan 8.310 nan 0.000 0.555 223 R N 0.991 121.511 120.500 0.032 0.000 2.522 223 R HA 0.512 4.889 4.340 0.061 0.000 0.273 223 R C -2.352 174.081 176.300 0.221 0.000 1.133 223 R CA -0.577 55.633 56.100 0.182 0.000 0.969 223 R CB 1.177 31.613 30.300 0.227 0.000 1.235 223 R HN 0.502 nan 8.270 nan 0.000 0.433 224 L N 5.761 127.186 121.223 0.338 0.000 2.264 224 L HA 0.555 4.932 4.340 0.061 0.000 0.287 224 L C 0.833 177.901 176.870 0.329 0.000 1.039 224 L CA 1.424 56.504 54.840 0.400 0.000 0.829 224 L CB 1.004 43.274 42.059 0.351 0.000 1.211 224 L HN 0.949 nan 8.230 nan 0.000 0.427 225 G N 4.858 113.861 108.800 0.340 0.000 2.665 225 G HA2 -0.421 3.576 3.960 0.061 0.000 0.326 225 G HA3 -0.421 3.576 3.960 0.061 0.000 0.326 225 G C 0.813 175.759 174.900 0.077 0.000 1.231 225 G CA 0.615 45.847 45.100 0.220 0.000 0.992 225 G HN 0.670 nan 8.290 nan 0.000 0.549 226 N N 2.066 120.695 118.700 -0.118 0.000 2.314 226 N HA 0.094 4.871 4.740 0.061 0.000 0.200 226 N C -0.120 175.150 175.510 -0.400 0.000 1.135 226 N CA 0.428 53.309 53.050 -0.282 0.000 0.835 226 N CB -0.007 38.273 38.487 -0.345 0.000 0.989 226 N HN 0.595 nan 8.380 nan 0.000 0.478 227 H N 0.516 119.612 119.070 0.043 0.000 2.697 227 H HA 0.316 4.910 4.556 0.064 0.000 0.270 227 H C -2.364 172.987 175.328 0.038 0.000 1.188 227 H CA -1.916 54.140 56.048 0.012 0.000 1.322 227 H CB 1.004 30.771 29.762 0.008 0.000 1.405 227 H HN -0.077 nan 8.280 nan 0.000 0.502 228 P HA 0.002 nan 4.420 nan 0.000 0.264 228 P C -0.116 177.225 177.300 0.068 0.000 1.183 228 P CA 0.360 63.508 63.100 0.080 0.000 0.763 228 P CB 0.804 32.395 31.700 -0.182 0.000 0.807 229 L N 3.433 124.799 121.223 0.238 0.000 2.365 229 L HA 0.586 4.963 4.340 0.061 0.000 0.273 229 L C -0.453 176.635 176.870 0.364 0.000 1.000 229 L CA -0.942 54.065 54.840 0.279 0.000 0.819 229 L CB 1.782 44.091 42.059 0.417 0.000 1.284 229 L HN 0.205 nan 8.230 nan 0.000 0.418 230 L N 4.741 126.129 121.223 0.275 0.000 2.372 230 L HA 0.687 5.064 4.340 0.061 0.000 0.274 230 L C -1.139 175.818 176.870 0.146 0.000 0.988 230 L CA -0.150 54.814 54.840 0.206 0.000 0.833 230 L CB 1.277 43.507 42.059 0.284 0.000 1.236 230 L HN 0.438 nan 8.230 nan 0.000 0.410 231 F N 1.813 121.716 119.950 -0.077 0.000 2.631 231 F HA 0.887 5.448 4.527 0.056 0.000 0.308 231 F C -0.655 174.982 175.800 -0.271 0.000 1.097 231 F CA -0.789 57.106 58.000 -0.176 0.000 0.952 231 F CB 1.187 40.121 39.000 -0.110 0.000 1.307 231 F HN 0.427 nan 8.300 nan 0.000 0.450 232 S N 0.307 115.864 115.700 -0.238 0.000 2.593 232 S HA 0.969 5.476 4.470 0.061 0.000 0.297 232 S C -0.417 174.221 174.600 0.063 0.000 1.112 232 S CA -0.424 57.583 58.200 -0.322 0.000 1.043 232 S CB 1.570 64.428 63.200 -0.570 0.000 1.054 232 S HN 1.435 nan 8.310 nan 0.000 0.516 233 G N 0.509 109.331 108.800 0.037 0.000 2.731 233 G HA2 0.506 4.503 3.960 0.061 0.000 0.298 233 G HA3 0.506 4.503 3.960 0.061 0.000 0.298 233 G C -1.300 173.577 174.900 -0.038 0.000 1.424 233 G CA -0.860 44.326 45.100 0.144 0.000 1.029 233 G HN 0.717 nan 8.290 nan 0.000 0.518 234 E N 0.282 120.481 120.200 -0.001 0.000 2.376 234 E HA 0.304 4.690 4.350 0.061 0.000 0.266 234 E C -0.371 176.137 176.600 -0.153 0.000 1.009 234 E CA -0.012 56.320 56.400 -0.113 0.000 0.902 234 E CB 1.925 31.582 29.700 -0.071 0.000 0.972 234 E HN 0.149 nan 8.360 nan 0.000 0.439 235 V N 3.821 123.616 119.914 -0.197 0.000 2.540 235 V HA 0.026 4.183 4.120 0.061 0.000 0.302 235 V C 0.369 176.383 176.094 -0.133 0.000 1.035 235 V CA -0.557 61.603 62.300 -0.234 0.000 0.873 235 V CB 1.764 33.285 31.823 -0.504 0.000 0.992 235 V HN 0.686 nan 8.190 nan 0.000 0.428 236 D N 2.107 122.424 120.400 -0.138 0.000 2.103 236 D HA 0.024 4.701 4.640 0.061 0.000 0.199 236 D C 0.582 176.807 176.300 -0.126 0.000 0.978 236 D CA 1.649 55.588 54.000 -0.102 0.000 0.829 236 D CB 0.315 41.066 40.800 -0.082 0.000 0.981 236 D HN 0.780 nan 8.370 nan 0.000 0.464 237 C N -1.123 118.099 119.300 -0.129 0.000 3.275 237 C HA 0.669 5.165 4.460 0.061 0.000 0.340 237 C C -1.553 173.430 174.990 -0.012 0.000 1.366 237 C CA -1.512 57.427 59.018 -0.131 0.000 1.227 237 C CB 0.813 28.529 27.740 -0.041 0.000 1.512 237 C HN 0.168 nan 8.230 nan 0.000 0.461 238 L N 1.965 123.179 121.223 -0.015 0.000 2.322 238 L HA 0.687 5.063 4.340 0.061 0.000 0.281 238 L C -0.523 176.480 176.870 0.221 0.000 1.014 238 L CA -0.607 54.337 54.840 0.173 0.000 0.815 238 L CB 1.031 43.199 42.059 0.181 0.000 1.247 238 L HN 0.921 nan 8.230 nan 0.000 0.421 239 N N 5.741 124.555 118.700 0.190 0.000 2.420 239 N HA 0.427 5.204 4.740 0.061 0.000 0.249 239 N C -2.076 173.539 175.510 0.175 0.000 1.033 239 N CA -2.096 51.092 53.050 0.230 0.000 0.944 239 N CB 1.315 39.892 38.487 0.149 0.000 1.113 239 N HN 0.452 nan 8.380 nan 0.000 0.502 240 P HA -0.074 nan 4.420 nan 0.000 0.218 240 P C 0.231 177.571 177.300 0.066 0.000 1.149 240 P CA 1.250 64.407 63.100 0.096 0.000 0.817 240 P CB 0.300 32.028 31.700 0.047 0.000 0.785 241 Q N -0.798 119.053 119.800 0.084 0.000 2.280 241 Q HA 0.299 4.676 4.340 0.061 0.000 0.202 241 Q C 0.388 176.425 176.000 0.062 0.000 0.903 241 Q CA -0.507 55.334 55.803 0.063 0.000 0.948 241 Q CB 0.024 28.799 28.738 0.062 0.000 1.058 241 Q HN 0.128 nan 8.270 nan 0.000 0.493 242 A N 2.193 125.053 122.820 0.066 0.000 2.498 242 A HA 0.108 4.465 4.320 0.061 0.000 0.239 242 A C -1.214 176.394 177.584 0.040 0.000 1.068 242 A CA -1.064 51.005 52.037 0.054 0.000 0.766 242 A CB 0.086 19.116 19.000 0.050 0.000 1.003 242 A HN 0.094 nan 8.150 nan 0.000 0.497 243 P HA -0.072 nan 4.420 nan 0.000 0.215 243 P C 0.677 177.992 177.300 0.024 0.000 1.153 243 P CA 0.997 64.120 63.100 0.038 0.000 0.853 243 P CB -0.030 31.701 31.700 0.052 0.000 0.788 244 C N 0.535 119.846 119.300 0.020 0.000 2.255 244 C HA 0.434 4.931 4.460 0.061 0.000 0.326 244 C C 1.942 176.919 174.990 -0.021 0.000 1.258 244 C CA -0.051 58.965 59.018 -0.003 0.000 1.676 244 C CB -0.614 27.120 27.740 -0.010 0.000 2.314 244 C HN 0.263 nan 8.230 nan 0.000 0.509 245 T N 2.842 117.381 114.554 -0.025 0.000 3.107 245 T HA 0.062 4.448 4.350 0.061 0.000 0.249 245 T C 0.552 175.210 174.700 -0.070 0.000 1.096 245 T CA 0.546 62.625 62.100 -0.034 0.000 1.012 245 T CB -0.349 68.511 68.868 -0.013 0.000 0.977 245 T HN 0.843 nan 8.240 nan 0.000 0.527 246 Q N 2.636 122.388 119.800 -0.081 0.000 2.279 246 Q HA 0.354 4.731 4.340 0.061 0.000 0.256 246 Q C -2.712 173.174 176.000 -0.188 0.000 0.937 246 Q CA -2.212 53.527 55.803 -0.106 0.000 0.933 246 Q CB 1.206 29.900 28.738 -0.074 0.000 1.189 246 Q HN 0.155 nan 8.270 nan 0.000 0.417 247 P HA 0.087 nan 4.420 nan 0.000 0.271 247 P C -2.271 174.875 177.300 -0.257 0.000 1.218 247 P CA -1.147 61.669 63.100 -0.472 0.000 0.780 247 P CB 0.554 31.963 31.700 -0.486 0.000 0.901 248 P HA 0.042 nan 4.420 nan 0.000 0.255 248 P C 0.840 178.000 177.300 -0.234 0.000 1.248 248 P CA 0.555 63.496 63.100 -0.265 0.000 0.807 248 P CB 0.085 31.814 31.700 0.048 0.000 1.150 249 S N 0.446 116.037 115.700 -0.181 0.000 2.440 249 S HA -0.121 4.386 4.470 0.061 0.000 0.238 249 S C 1.833 176.383 174.600 -0.082 0.000 1.010 249 S CA 1.591 59.734 58.200 -0.096 0.000 0.972 249 S CB -1.016 62.143 63.200 -0.067 0.000 0.774 249 S HN 0.487 nan 8.310 nan 0.000 0.501 250 C N -0.527 118.655 119.300 -0.196 0.000 2.626 250 C HA 0.359 4.856 4.460 0.061 0.000 0.266 250 C C 0.979 175.948 174.990 -0.034 0.000 1.317 250 C CA -1.353 57.592 59.018 -0.122 0.000 1.716 250 C CB -2.025 25.622 27.740 -0.155 0.000 1.819 250 C HN 0.374 nan 8.230 nan 0.000 0.578 251 Y N 0.644 120.946 120.300 0.003 0.000 2.300 251 Y HA 0.544 5.132 4.550 0.063 0.000 0.328 251 Y C 0.461 176.336 175.900 -0.042 0.000 1.270 251 Y CA -0.773 57.315 58.100 -0.020 0.000 1.352 251 Y CB 0.919 39.372 38.460 -0.012 0.000 1.286 251 Y HN -0.076 nan 8.280 nan 0.000 0.536 252 V N 1.568 121.539 119.914 0.095 0.000 2.709 252 V HA 0.238 4.395 4.120 0.061 0.000 0.308 252 V C -0.873 175.188 176.094 -0.054 0.000 1.062 252 V CA -0.957 61.311 62.300 -0.052 0.000 0.901 252 V CB 1.917 33.543 31.823 -0.329 0.000 1.003 252 V HN 0.654 nan 8.190 nan 0.000 0.425 253 E N 3.408 123.578 120.200 -0.051 0.000 2.175 253 E HA 0.646 5.032 4.350 0.061 0.000 0.278 253 E C -1.384 175.163 176.600 -0.088 0.000 0.969 253 E CA -0.253 56.097 56.400 -0.084 0.000 0.796 253 E CB 1.254 30.892 29.700 -0.102 0.000 1.104 253 E HN 0.580 nan 8.360 nan 0.000 0.395 254 L N 4.349 125.528 121.223 -0.074 0.000 2.317 254 L HA 0.612 4.989 4.340 0.061 0.000 0.281 254 L C 0.043 176.872 176.870 -0.067 0.000 1.024 254 L CA -0.987 53.874 54.840 0.035 0.000 0.810 254 L CB 1.264 43.380 42.059 0.095 0.000 1.240 254 L HN 0.346 nan 8.230 nan 0.000 0.427 255 K N 1.294 121.624 120.400 -0.116 0.000 2.512 255 K HA 0.667 5.023 4.320 0.061 0.000 0.263 255 K C -0.993 175.329 176.600 -0.464 0.000 0.966 255 K CA -0.714 55.330 56.287 -0.404 0.000 0.851 255 K CB 2.527 34.361 32.500 -1.110 0.000 1.395 255 K HN 0.488 nan 8.250 nan 0.000 0.440 256 T N -0.160 114.176 114.554 -0.363 0.000 2.908 256 T HA 0.607 4.994 4.350 0.061 0.000 0.290 256 T C -0.639 174.039 174.700 -0.036 0.000 1.034 256 T CA -0.661 61.202 62.100 -0.396 0.000 1.010 256 T CB 1.864 70.501 68.868 -0.386 0.000 1.068 256 T HN 0.431 nan 8.240 nan 0.000 0.481 257 S N 0.263 115.951 115.700 -0.021 0.000 2.570 257 S HA 0.434 4.941 4.470 0.061 0.000 0.270 257 S C -1.284 173.351 174.600 0.059 0.000 1.149 257 S CA -0.941 57.327 58.200 0.113 0.000 0.837 257 S CB 1.034 64.390 63.200 0.260 0.000 1.124 257 S HN 0.576 nan 8.310 nan 0.000 0.465 258 K N 1.836 122.234 120.400 -0.003 0.000 2.355 258 K HA 0.163 4.520 4.320 0.061 0.000 0.270 258 K C 0.104 176.624 176.600 -0.134 0.000 1.003 258 K CA -0.173 56.084 56.287 -0.050 0.000 0.957 258 K CB 0.274 32.729 32.500 -0.074 0.000 0.939 258 K HN 0.603 nan 8.250 nan 0.000 0.482 259 E N 1.488 121.600 120.200 -0.147 0.000 2.436 259 E HA -0.029 4.358 4.350 0.061 0.000 0.262 259 E C -0.319 175.841 176.600 -0.732 0.000 1.063 259 E CA 0.605 56.772 56.400 -0.388 0.000 0.944 259 E CB 0.493 30.049 29.700 -0.240 0.000 0.950 259 E HN 0.263 nan 8.360 nan 0.000 0.444 260 M N 1.174 120.122 119.600 -1.086 0.000 2.393 260 M HA 0.257 4.773 4.480 0.061 0.000 0.299 260 M C -0.697 175.082 176.300 -0.868 0.000 1.103 260 M CA -0.329 54.314 55.300 -1.095 0.000 0.910 260 M CB 1.802 33.459 32.600 -1.572 0.000 1.659 260 M HN 0.529 nan 8.290 nan 0.000 0.445 261 H N -0.834 118.139 119.070 -0.162 0.000 3.078 261 H HA 0.341 4.933 4.556 0.062 0.000 0.263 261 H C -0.416 174.945 175.328 0.054 0.000 1.177 261 H CA -0.320 55.722 56.048 -0.009 0.000 1.128 261 H CB 0.701 30.442 29.762 -0.034 0.000 1.623 261 H HN 0.598 nan 8.280 nan 0.000 0.592 262 S N -1.210 114.580 115.700 0.150 0.000 2.556 262 S HA 0.291 4.797 4.470 0.061 0.000 0.271 262 S C -2.421 172.318 174.600 0.231 0.000 1.135 262 S CA -1.453 56.839 58.200 0.154 0.000 0.858 262 S CB 2.630 65.881 63.200 0.085 0.000 1.114 262 S HN -0.261 nan 8.310 nan 0.000 0.468 263 P HA -0.006 nan 4.420 nan 0.000 0.216 263 P C 1.700 179.085 177.300 0.141 0.000 1.150 263 P CA 1.999 65.196 63.100 0.161 0.000 0.843 263 P CB -0.356 31.396 31.700 0.086 0.000 0.787 264 G N -0.458 108.396 108.800 0.090 0.000 2.422 264 G HA2 -0.270 3.727 3.960 0.061 0.000 0.218 264 G HA3 -0.270 3.727 3.960 0.061 0.000 0.218 264 G C 1.565 176.486 174.900 0.035 0.000 1.146 264 G CA 0.576 45.712 45.100 0.060 0.000 0.769 264 G HN 0.308 nan 8.290 nan 0.000 0.547 265 Q N -0.904 118.894 119.800 -0.004 0.000 2.079 265 Q HA -0.100 4.277 4.340 0.061 0.000 0.200 265 Q C 2.345 178.237 176.000 -0.180 0.000 0.974 265 Q CA 1.119 56.854 55.803 -0.114 0.000 0.840 265 Q CB -0.181 28.426 28.738 -0.217 0.000 0.898 265 Q HN 0.716 nan 8.270 nan 0.000 0.430 266 W N 0.643 121.816 121.300 -0.210 0.000 2.358 266 W HA -0.170 4.527 4.660 0.062 0.000 0.303 266 W C 2.516 178.727 176.519 -0.514 0.000 1.208 266 W CA 1.097 58.195 57.345 -0.411 0.000 1.274 266 W CB -0.064 29.144 29.460 -0.420 0.000 1.138 266 W HN 0.093 nan 8.180 nan 0.000 0.515 267 R N 0.279 120.782 120.500 0.005 0.000 2.081 267 R HA -0.159 4.218 4.340 0.061 0.000 0.235 267 R C 2.366 178.715 176.300 0.082 0.000 1.131 267 R CA 1.984 58.137 56.100 0.088 0.000 0.960 267 R CB -0.875 29.495 30.300 0.117 0.000 0.856 267 R HN -0.004 nan 8.270 nan 0.000 0.436 268 S N -0.720 115.027 115.700 0.078 0.000 2.368 268 S HA -0.146 4.361 4.470 0.061 0.000 0.224 268 S C 1.647 176.346 174.600 0.165 0.000 1.029 268 S CA 1.133 59.432 58.200 0.165 0.000 0.988 268 S CB -0.479 62.813 63.200 0.154 0.000 0.838 268 S HN 0.485 nan 8.310 nan 0.000 0.462 269 F N 1.285 121.165 119.950 -0.116 0.000 2.102 269 F HA -0.097 4.467 4.527 0.062 0.000 0.298 269 F C 1.808 177.562 175.800 -0.076 0.000 1.105 269 F CA 1.667 59.550 58.000 -0.194 0.000 1.239 269 F CB -0.742 38.040 39.000 -0.363 0.000 0.991 269 F HN 0.342 nan 8.300 nan 0.000 0.474 270 Y N -0.059 120.218 120.300 -0.037 0.000 2.181 270 Y HA -0.210 4.376 4.550 0.061 0.000 0.288 270 Y C 2.692 178.583 175.900 -0.015 0.000 1.146 270 Y CA 1.065 59.119 58.100 -0.077 0.000 1.164 270 Y CB -0.394 38.133 38.460 0.110 0.000 0.982 270 Y HN -0.032 nan 8.280 nan 0.000 0.515 271 R N -0.953 119.591 120.500 0.074 0.000 2.073 271 R HA -0.103 4.274 4.340 0.061 0.000 0.229 271 R C 1.830 177.929 176.300 -0.335 0.000 1.120 271 R CA 1.370 57.416 56.100 -0.090 0.000 0.967 271 R CB -0.167 29.925 30.300 -0.347 0.000 0.862 271 R HN 0.464 nan 8.270 nan 0.000 0.436 272 H N -0.882 118.113 119.070 -0.124 0.000 2.393 272 H HA 0.117 4.710 4.556 0.061 0.000 0.307 272 H C 1.613 176.708 175.328 -0.388 0.000 1.038 272 H CA 0.753 56.678 56.048 -0.206 0.000 1.351 272 H CB 0.197 29.882 29.762 -0.128 0.000 1.464 272 H HN 0.005 nan 8.280 nan 0.000 0.575 273 K N 0.854 120.980 120.400 -0.457 0.000 2.186 273 K HA 0.086 4.443 4.320 0.061 0.000 0.202 273 K C 2.180 178.081 176.600 -1.165 0.000 1.052 273 K CA 0.089 55.892 56.287 -0.808 0.000 0.965 273 K CB 0.266 32.212 32.500 -0.924 0.000 0.746 273 K HN 0.039 nan 8.250 nan 0.000 0.457 274 L N 1.022 121.611 121.223 -1.056 0.000 2.141 274 L HA -0.147 4.229 4.340 0.061 0.000 0.209 274 L C 2.233 178.783 176.870 -0.534 0.000 1.094 274 L CA 0.481 54.923 54.840 -0.663 0.000 0.763 274 L CB -0.293 41.610 42.059 -0.259 0.000 0.908 274 L HN 0.281 nan 8.230 nan 0.000 0.437 275 L N 0.252 120.889 121.223 -0.978 0.000 2.012 275 L HA -0.244 4.133 4.340 0.061 0.000 0.210 275 L C 2.395 178.920 176.870 -0.576 0.000 1.073 275 L CA 1.933 55.879 54.840 -1.491 0.000 0.748 275 L CB -0.402 40.780 42.059 -1.462 0.000 0.891 275 L HN 0.052 nan 8.230 nan 0.000 0.431 276 K N -1.521 118.664 120.400 -0.358 0.000 2.057 276 K HA -0.157 4.199 4.320 0.061 0.000 0.206 276 K C 1.835 178.498 176.600 0.104 0.000 1.050 276 K CA 1.721 57.951 56.287 -0.096 0.000 0.935 276 K CB -0.396 32.077 32.500 -0.045 0.000 0.715 276 K HN 0.334 nan 8.250 nan 0.000 0.439 277 W N -0.051 121.157 121.300 -0.152 0.000 2.381 277 W HA -0.126 4.569 4.660 0.059 0.000 0.301 277 W C 2.039 178.545 176.519 -0.021 0.000 1.205 277 W CA -0.079 57.218 57.345 -0.081 0.000 1.285 277 W CB -1.257 28.152 29.460 -0.085 0.000 1.133 277 W HN 0.228 nan 8.180 nan 0.000 0.521 278 W N 1.197 122.531 121.300 0.057 0.000 2.355 278 W HA -0.137 4.561 4.660 0.064 0.000 0.309 278 W C 2.381 178.926 176.519 0.044 0.000 1.206 278 W CA 3.286 60.665 57.345 0.057 0.000 1.284 278 W CB -0.723 28.732 29.460 -0.007 0.000 1.145 278 W HN -0.149 nan 8.180 nan 0.000 0.502 279 A N -0.093 122.654 122.820 -0.121 0.000 2.015 279 A HA -0.229 4.128 4.320 0.061 0.000 0.219 279 A C 2.031 179.431 177.584 -0.307 0.000 1.163 279 A CA 1.774 53.583 52.037 -0.380 0.000 0.646 279 A CB -0.909 18.036 19.000 -0.091 0.000 0.806 279 A HN 0.600 nan 8.150 nan 0.000 0.448 280 Q N -0.571 119.134 119.800 -0.158 0.000 2.049 280 Q HA -0.091 4.286 4.340 0.061 0.000 0.198 280 Q C 1.964 177.886 176.000 -0.129 0.000 0.971 280 Q CA 1.718 57.450 55.803 -0.118 0.000 0.833 280 Q CB -0.043 28.664 28.738 -0.051 0.000 0.896 280 Q HN 0.568 nan 8.270 nan 0.000 0.434 281 S N -0.037 115.591 115.700 -0.119 0.000 2.458 281 S HA -0.004 4.502 4.470 0.061 0.000 0.223 281 S C 1.242 175.763 174.600 -0.132 0.000 1.019 281 S CA 0.038 58.188 58.200 -0.083 0.000 0.937 281 S CB -0.171 63.022 63.200 -0.012 0.000 0.788 281 S HN 0.403 nan 8.310 nan 0.000 0.511 282 F N 2.882 122.550 119.950 -0.471 0.000 2.069 282 F HA -0.118 4.445 4.527 0.059 0.000 0.298 282 F C 1.713 177.342 175.800 -0.285 0.000 1.113 282 F CA 1.370 59.054 58.000 -0.526 0.000 1.214 282 F CB -0.512 37.749 39.000 -1.232 0.000 0.978 282 F HN 0.085 nan 8.300 nan 0.000 0.474 283 L N 0.748 121.781 121.223 -0.315 0.000 1.990 283 L HA -0.208 4.169 4.340 0.061 0.000 0.213 283 L C -0.505 176.449 176.870 0.140 0.000 1.072 283 L CA 1.902 56.615 54.840 -0.211 0.000 0.755 283 L CB -2.143 39.722 42.059 -0.325 0.000 0.889 283 L HN 0.169 nan 8.230 nan 0.000 0.432 284 P HA 0.025 nan 4.420 nan 0.000 0.249 284 P C 0.813 178.151 177.300 0.063 0.000 1.229 284 P CA 1.321 64.549 63.100 0.213 0.000 0.788 284 P CB 0.384 32.185 31.700 0.169 0.000 1.072 285 G N -0.131 108.644 108.800 -0.042 0.000 2.160 285 G HA2 -0.196 3.801 3.960 0.061 0.000 0.244 285 G HA3 -0.196 3.801 3.960 0.061 0.000 0.244 285 G C -0.034 174.849 174.900 -0.027 0.000 1.022 285 G CA -0.251 44.801 45.100 -0.081 0.000 0.741 285 G HN 0.304 nan 8.290 nan 0.000 0.508 286 V N 1.677 121.592 119.914 0.000 0.000 2.405 286 V HA 0.256 4.413 4.120 0.061 0.000 0.264 286 V C -0.063 176.025 176.094 -0.011 0.000 1.048 286 V CA -0.412 61.911 62.300 0.038 0.000 0.966 286 V CB 1.355 33.212 31.823 0.058 0.000 1.015 286 V HN 0.254 nan 8.190 nan 0.000 0.477 287 P HA 0.036 nan 4.420 nan 0.000 0.231 287 P C 0.052 177.076 177.300 -0.459 0.000 1.168 287 P CA 0.706 63.671 63.100 -0.225 0.000 0.779 287 P CB 0.313 31.858 31.700 -0.258 0.000 0.844 288 H N -1.651 117.460 119.070 0.068 0.000 2.771 288 H HA 0.464 5.057 4.556 0.061 0.000 0.361 288 H C -1.009 174.354 175.328 0.058 0.000 1.108 288 H CA -0.902 55.193 56.048 0.078 0.000 1.201 288 H CB 2.189 31.964 29.762 0.021 0.000 1.681 288 H HN -0.350 nan 8.280 nan 0.000 0.534 289 V N 3.808 123.880 119.914 0.262 0.000 2.409 289 V HA 0.291 4.448 4.120 0.061 0.000 0.291 289 V C -0.509 175.735 176.094 0.251 0.000 1.020 289 V CA -0.759 61.639 62.300 0.164 0.000 0.848 289 V CB 1.686 33.591 31.823 0.136 0.000 0.990 289 V HN 0.503 nan 8.190 nan 0.000 0.430 290 V N 4.537 124.535 119.914 0.139 0.000 2.328 290 V HA 0.741 4.898 4.120 0.061 0.000 0.278 290 V C 0.437 176.644 176.094 0.188 0.000 1.021 290 V CA -0.405 62.026 62.300 0.218 0.000 0.838 290 V CB 1.477 33.430 31.823 0.218 0.000 0.999 290 V HN 0.966 nan 8.190 nan 0.000 0.447 291 A N 3.884 126.804 122.820 0.166 0.000 2.317 291 A HA 0.841 5.197 4.320 0.061 0.000 0.327 291 A C 0.376 177.719 177.584 -0.402 0.000 1.178 291 A CA -0.223 51.726 52.037 -0.148 0.000 0.817 291 A CB 1.246 20.252 19.000 0.008 0.000 1.189 291 A HN 0.974 nan 8.150 nan 0.000 0.489 292 G N 1.001 109.371 108.800 -0.716 0.000 2.368 292 G HA2 0.563 4.560 3.960 0.061 0.000 0.320 292 G HA3 0.563 4.560 3.960 0.061 0.000 0.320 292 G C -0.786 173.721 174.900 -0.655 0.000 1.158 292 G CA -0.401 44.309 45.100 -0.650 0.000 0.912 292 G HN 0.480 nan 8.290 nan 0.000 0.456 293 F N 1.644 121.539 119.950 -0.092 0.000 2.411 293 F HA 0.408 4.972 4.527 0.062 0.000 0.350 293 F C 1.182 176.926 175.800 -0.093 0.000 1.114 293 F CA -0.893 57.039 58.000 -0.113 0.000 1.135 293 F CB 1.533 40.463 39.000 -0.117 0.000 1.120 293 F HN 0.439 nan 8.300 nan 0.000 0.495 294 R N 1.786 122.323 120.500 0.062 0.000 2.368 294 R HA 0.420 4.797 4.340 0.061 0.000 0.302 294 R C -0.534 175.803 176.300 0.062 0.000 1.002 294 R CA -0.996 55.129 56.100 0.041 0.000 0.929 294 R CB 0.460 30.754 30.300 -0.010 0.000 1.073 294 R HN 0.389 nan 8.270 nan 0.000 0.464 295 N N 3.214 121.975 118.700 0.102 0.000 2.374 295 N HA -0.003 4.773 4.740 0.061 0.000 0.241 295 N C -1.685 173.875 175.510 0.084 0.000 1.262 295 N CA -1.594 51.529 53.050 0.120 0.000 0.880 295 N CB 0.415 39.026 38.487 0.205 0.000 1.105 295 N HN 0.497 nan 8.380 nan 0.000 0.438 296 P HA -0.077 nan 4.420 nan 0.000 0.223 296 P C 0.378 177.711 177.300 0.054 0.000 1.144 296 P CA 1.093 64.224 63.100 0.051 0.000 0.783 296 P CB 0.335 32.063 31.700 0.046 0.000 0.771 297 E N -1.468 118.796 120.200 0.108 0.000 2.489 297 E HA 0.133 4.520 4.350 0.061 0.000 0.193 297 E C 1.293 177.863 176.600 -0.050 0.000 1.057 297 E CA 0.564 57.038 56.400 0.123 0.000 0.866 297 E CB -0.329 29.561 29.700 0.316 0.000 0.916 297 E HN 0.205 nan 8.360 nan 0.000 0.500 298 G N 1.332 110.097 108.800 -0.058 0.000 2.132 298 G HA2 -0.264 3.733 3.960 0.061 0.000 0.234 298 G HA3 -0.264 3.733 3.960 0.061 0.000 0.234 298 G C -0.103 174.618 174.900 -0.297 0.000 0.989 298 G CA -0.172 44.817 45.100 -0.186 0.000 0.676 298 G HN 0.170 nan 8.290 nan 0.000 0.522 299 F N -0.266 119.699 119.950 0.025 0.000 2.421 299 F HA 0.610 5.175 4.527 0.062 0.000 0.337 299 F C 0.664 176.459 175.800 -0.008 0.000 1.105 299 F CA -1.065 56.940 58.000 0.008 0.000 1.049 299 F CB 2.110 41.107 39.000 -0.005 0.000 1.139 299 F HN -0.059 nan 8.300 nan 0.000 0.479 300 V N 2.835 122.844 119.914 0.159 0.000 2.364 300 V HA 0.092 4.248 4.120 0.061 0.000 0.272 300 V C -0.141 175.914 176.094 -0.065 0.000 1.036 300 V CA -0.220 62.117 62.300 0.062 0.000 0.880 300 V CB 0.891 32.804 31.823 0.149 0.000 0.991 300 V HN 1.055 nan 8.190 nan 0.000 0.460 301 C N 3.137 122.427 119.300 -0.018 0.000 3.385 301 C HA 0.375 4.871 4.460 0.061 0.000 0.288 301 C C 0.868 175.843 174.990 -0.025 0.000 1.429 301 C CA -0.239 58.737 59.018 -0.070 0.000 1.778 301 C CB -1.124 26.598 27.740 -0.030 0.000 2.503 301 C HN 0.875 nan 8.230 nan 0.000 0.646 302 S N 0.125 115.855 115.700 0.050 0.000 2.537 302 S HA 0.824 5.331 4.470 0.061 0.000 0.270 302 S C -1.363 173.360 174.600 0.205 0.000 1.142 302 S CA -0.568 57.722 58.200 0.150 0.000 0.870 302 S CB 1.358 64.703 63.200 0.243 0.000 1.112 302 S HN 0.208 nan 8.310 nan 0.000 0.466 303 L N 1.151 122.501 121.223 0.212 0.000 2.354 303 L HA 0.741 5.117 4.340 0.061 0.000 0.264 303 L C -0.565 176.465 176.870 0.267 0.000 1.008 303 L CA -0.671 54.287 54.840 0.195 0.000 0.819 303 L CB 2.359 44.546 42.059 0.214 0.000 1.339 303 L HN 0.814 nan 8.230 nan 0.000 0.420 304 K N 0.479 121.026 120.400 0.244 0.000 2.525 304 K HA 0.490 4.847 4.320 0.061 0.000 0.254 304 K C -1.438 175.261 176.600 0.165 0.000 0.934 304 K CA -0.461 55.968 56.287 0.238 0.000 0.802 304 K CB 2.248 35.025 32.500 0.462 0.000 1.295 304 K HN 0.527 nan 8.250 nan 0.000 0.433 305 T N 3.684 118.268 114.554 0.051 0.000 2.767 305 T HA 0.421 4.808 4.350 0.061 0.000 0.288 305 T C -0.903 173.805 174.700 0.012 0.000 0.963 305 T CA -0.136 62.037 62.100 0.122 0.000 1.019 305 T CB 0.060 68.990 68.868 0.103 0.000 0.923 305 T HN 0.263 nan 8.240 nan 0.000 0.468 306 F N 4.660 124.816 119.950 0.343 0.000 2.311 306 F HA 0.349 4.913 4.527 0.063 0.000 0.371 306 F C -2.175 173.826 175.800 0.334 0.000 1.083 306 F CA -2.711 55.512 58.000 0.373 0.000 1.113 306 F CB 1.140 40.434 39.000 0.491 0.000 1.349 306 F HN 0.299 nan 8.300 nan 0.000 0.470 307 P HA 0.037 nan 4.420 nan 0.000 0.262 307 P C 0.874 178.338 177.300 0.273 0.000 1.199 307 P CA 0.399 63.657 63.100 0.264 0.000 0.763 307 P CB 0.763 32.594 31.700 0.220 0.000 0.790 308 T N 3.497 118.178 114.554 0.211 0.000 2.685 308 T HA -0.248 4.139 4.350 0.061 0.000 0.268 308 T C 1.660 176.622 174.700 0.437 0.000 1.034 308 T CA 1.808 64.115 62.100 0.345 0.000 1.149 308 T CB -0.625 68.382 68.868 0.233 0.000 0.860 308 T HN 0.518 nan 8.240 nan 0.000 0.449 309 M N 0.887 120.656 119.600 0.282 0.000 2.358 309 M HA 0.014 4.531 4.480 0.061 0.000 0.264 309 M C 1.140 177.563 176.300 0.206 0.000 1.064 309 M CA 1.790 57.241 55.300 0.252 0.000 1.093 309 M CB -0.623 32.066 32.600 0.149 0.000 1.401 309 M HN 0.256 nan 8.290 nan 0.000 0.440 310 E N 0.134 120.460 120.200 0.210 0.000 2.498 310 E HA 0.208 4.595 4.350 0.061 0.000 0.203 310 E C 1.806 178.500 176.600 0.157 0.000 1.013 310 E CA -0.079 56.407 56.400 0.144 0.000 0.927 310 E CB 0.160 29.935 29.700 0.124 0.000 1.012 310 E HN 0.527 nan 8.360 nan 0.000 0.482 311 M N 0.217 119.986 119.600 0.282 0.000 2.117 311 M HA -0.124 4.393 4.480 0.061 0.000 0.262 311 M C 1.996 178.370 176.300 0.122 0.000 1.065 311 M CA 1.394 56.891 55.300 0.329 0.000 1.114 311 M CB -0.203 32.727 32.600 0.549 0.000 1.361 311 M HN 0.172 nan 8.290 nan 0.000 0.408 312 F N 1.502 121.318 119.950 -0.223 0.000 2.269 312 F HA -0.175 4.389 4.527 0.062 0.000 0.301 312 F C 2.144 177.621 175.800 -0.539 0.000 1.082 312 F CA 1.317 58.890 58.000 -0.711 0.000 1.360 312 F CB -0.348 38.206 39.000 -0.743 0.000 1.041 312 F HN 0.074 nan 8.300 nan 0.000 0.512 313 E N 0.844 120.736 120.200 -0.512 0.000 2.160 313 E HA -0.218 4.168 4.350 0.061 0.000 0.195 313 E C 1.870 178.146 176.600 -0.539 0.000 0.991 313 E CA 1.010 57.085 56.400 -0.541 0.000 0.810 313 E CB -0.597 28.936 29.700 -0.278 0.000 0.742 313 E HN 0.543 nan 8.360 nan 0.000 0.466 314 N N 0.217 118.620 118.700 -0.496 0.000 2.364 314 N HA -0.116 4.661 4.740 0.061 0.000 0.183 314 N C 1.654 176.872 175.510 -0.487 0.000 1.022 314 N CA 1.513 54.214 53.050 -0.581 0.000 0.883 314 N CB 0.375 38.349 38.487 -0.855 0.000 0.965 314 N HN 0.190 nan 8.380 nan 0.000 0.438 315 V N -2.716 116.834 119.914 -0.607 0.000 3.398 315 V HA 0.302 4.459 4.120 0.061 0.000 0.298 315 V C 1.847 177.540 176.094 -0.668 0.000 1.496 315 V CA -0.297 61.667 62.300 -0.560 0.000 1.044 315 V CB 0.136 31.567 31.823 -0.655 0.000 0.880 315 V HN -0.049 nan 8.190 nan 0.000 0.443 316 R N 1.950 121.870 120.500 -0.968 0.000 2.117 316 R HA -0.077 4.300 4.340 0.061 0.000 0.243 316 R C 0.847 176.881 176.300 -0.445 0.000 1.143 316 R CA 2.021 57.501 56.100 -1.034 0.000 0.968 316 R CB 0.003 29.625 30.300 -1.130 0.000 0.863 316 R HN 0.664 nan 8.270 nan 0.000 0.444 317 N N 0.997 119.491 118.700 -0.342 0.000 2.458 317 N HA 0.014 4.791 4.740 0.061 0.000 0.274 317 N C -1.231 174.189 175.510 -0.151 0.000 1.242 317 N CA -0.039 52.892 53.050 -0.198 0.000 0.904 317 N CB 0.820 39.207 38.487 -0.165 0.000 1.206 317 N HN 0.138 nan 8.380 nan 0.000 0.510 318 D N 0.434 120.735 120.400 -0.165 0.000 2.408 318 D HA 0.239 4.916 4.640 0.061 0.000 0.243 318 D C 1.017 177.271 176.300 -0.076 0.000 1.075 318 D CA -0.499 53.433 54.000 -0.113 0.000 0.832 318 D CB 1.357 42.075 40.800 -0.136 0.000 1.162 318 D HN -0.065 nan 8.370 nan 0.000 0.515 319 R N 1.901 122.377 120.500 -0.041 0.000 2.200 319 R HA -0.067 4.309 4.340 0.061 0.000 0.234 319 R C 0.561 176.862 176.300 0.002 0.000 1.127 319 R CA 1.074 57.165 56.100 -0.014 0.000 0.989 319 R CB 0.328 30.626 30.300 -0.004 0.000 0.869 319 R HN 0.514 nan 8.270 nan 0.000 0.459 320 E N -0.217 119.977 120.200 -0.009 0.000 2.651 320 E HA 0.142 4.528 4.350 0.061 0.000 0.208 320 E C 0.178 176.758 176.600 -0.033 0.000 0.997 320 E CA -0.441 55.963 56.400 0.005 0.000 1.020 320 E CB 1.314 31.025 29.700 0.018 0.000 1.052 320 E HN 0.246 nan 8.360 nan 0.000 0.465 321 G N 1.096 109.849 108.800 -0.078 0.000 2.547 321 G HA2 0.227 4.224 3.960 0.061 0.000 0.291 321 G HA3 0.227 4.224 3.960 0.061 0.000 0.291 321 G C -0.097 174.671 174.900 -0.220 0.000 1.211 321 G CA -0.647 44.347 45.100 -0.178 0.000 0.950 321 G HN 0.151 nan 8.290 nan 0.000 0.504 322 W N -0.300 120.737 121.300 -0.439 0.000 2.367 322 W HA 0.624 5.323 4.660 0.065 0.000 0.369 322 W C -0.656 175.645 176.519 -0.364 0.000 1.276 322 W CA -1.184 55.639 57.345 -0.870 0.000 1.415 322 W CB 0.831 29.689 29.460 -1.005 0.000 1.306 322 W HN 0.379 nan 8.180 nan 0.000 0.669 323 N N 1.861 120.498 118.700 -0.105 0.000 2.454 323 N HA 0.192 4.969 4.740 0.061 0.000 0.291 323 N C -1.999 173.375 175.510 -0.228 0.000 1.079 323 N CA -1.641 51.260 53.050 -0.248 0.000 0.893 323 N CB 2.919 41.394 38.487 -0.019 0.000 1.512 323 N HN -0.051 nan 8.380 nan 0.000 0.497 324 P HA -0.081 nan 4.420 nan 0.000 0.221 324 P C 1.208 178.484 177.300 -0.040 0.000 1.150 324 P CA 1.001 63.773 63.100 -0.548 0.000 0.800 324 P CB 0.262 31.348 31.700 -1.023 0.000 0.787 325 S N -0.823 114.867 115.700 -0.016 0.000 2.406 325 S HA -0.064 4.443 4.470 0.061 0.000 0.228 325 S C 2.043 176.647 174.600 0.008 0.000 1.020 325 S CA 0.898 59.126 58.200 0.047 0.000 0.965 325 S CB -1.662 61.613 63.200 0.124 0.000 0.798 325 S HN -0.040 nan 8.310 nan 0.000 0.488 326 V N 1.519 121.478 119.914 0.074 0.000 2.358 326 V HA -0.179 3.977 4.120 0.061 0.000 0.246 326 V C 2.860 179.023 176.094 0.114 0.000 1.047 326 V CA 1.610 63.993 62.300 0.139 0.000 1.035 326 V CB -1.118 30.819 31.823 0.191 0.000 0.658 326 V HN 0.674 nan 8.190 nan 0.000 0.452 327 C N -0.300 119.095 119.300 0.158 0.000 2.413 327 C HA -0.204 4.293 4.460 0.061 0.000 0.277 327 C C 2.848 177.883 174.990 0.074 0.000 1.228 327 C CA 1.057 60.175 59.018 0.166 0.000 1.731 327 C CB -0.940 26.988 27.740 0.313 0.000 2.042 327 C HN 0.480 nan 8.230 nan 0.000 0.468 328 M N 1.013 120.605 119.600 -0.013 0.000 2.200 328 M HA -0.044 4.473 4.480 0.061 0.000 0.265 328 M C 1.834 178.057 176.300 -0.128 0.000 1.066 328 M CA 1.304 56.517 55.300 -0.145 0.000 1.127 328 M CB -1.542 30.808 32.600 -0.416 0.000 1.379 328 M HN 0.437 nan 8.290 nan 0.000 0.420 329 N N 0.515 119.165 118.700 -0.083 0.000 2.120 329 N HA -0.152 4.625 4.740 0.061 0.000 0.188 329 N C 1.619 177.080 175.510 -0.081 0.000 1.024 329 N CA 1.126 54.175 53.050 -0.001 0.000 0.852 329 N CB -0.592 37.970 38.487 0.125 0.000 1.003 329 N HN 0.284 nan 8.380 nan 0.000 0.424 330 F N 1.562 121.279 119.950 -0.388 0.000 2.069 330 F HA -0.212 4.350 4.527 0.058 0.000 0.298 330 F C 2.680 178.253 175.800 -0.378 0.000 1.113 330 F CA 1.154 58.688 58.000 -0.776 0.000 1.214 330 F CB -0.868 37.656 39.000 -0.792 0.000 0.978 330 F HN 0.085 nan 8.300 nan 0.000 0.474 331 C N 0.779 119.872 119.300 -0.345 0.000 2.398 331 C HA -0.170 4.327 4.460 0.061 0.000 0.276 331 C C 3.110 177.917 174.990 -0.306 0.000 1.222 331 C CA 1.729 60.536 59.018 -0.351 0.000 1.746 331 C CB -1.831 25.798 27.740 -0.186 0.000 2.039 331 C HN 0.654 nan 8.230 nan 0.000 0.470 332 A N 0.167 122.872 122.820 -0.192 0.000 1.902 332 A HA 0.087 4.443 4.320 0.061 0.000 0.217 332 A C 2.478 179.987 177.584 -0.125 0.000 1.181 332 A CA 2.335 54.319 52.037 -0.087 0.000 0.623 332 A CB -1.200 17.832 19.000 0.053 0.000 0.818 332 A HN 0.880 nan 8.150 nan 0.000 0.443 333 A N -1.141 121.584 122.820 -0.160 0.000 1.908 333 A HA -0.099 4.258 4.320 0.061 0.000 0.218 333 A C 2.075 179.523 177.584 -0.226 0.000 1.181 333 A CA 1.703 53.666 52.037 -0.124 0.000 0.627 333 A CB -0.740 18.230 19.000 -0.050 0.000 0.818 333 A HN 0.734 nan 8.150 nan 0.000 0.445 334 F N 0.603 120.188 119.950 -0.608 0.000 2.102 334 F HA -0.117 4.443 4.527 0.055 0.000 0.298 334 F C 1.907 177.496 175.800 -0.352 0.000 1.105 334 F CA 1.672 59.361 58.000 -0.518 0.000 1.239 334 F CB -0.248 38.292 39.000 -0.766 0.000 0.991 334 F HN 0.139 nan 8.300 nan 0.000 0.474 335 L N -0.585 120.403 121.223 -0.392 0.000 2.042 335 L HA -0.263 4.114 4.340 0.061 0.000 0.210 335 L C 2.771 179.301 176.870 -0.567 0.000 1.076 335 L CA 1.645 56.125 54.840 -0.599 0.000 0.749 335 L CB -1.119 40.414 42.059 -0.877 0.000 0.893 335 L HN 0.271 nan 8.230 nan 0.000 0.432 336 S N -0.276 115.211 115.700 -0.354 0.000 2.368 336 S HA -0.210 4.297 4.470 0.061 0.000 0.224 336 S C 1.971 176.536 174.600 -0.058 0.000 1.029 336 S CA 1.058 59.248 58.200 -0.016 0.000 0.988 336 S CB -0.326 62.949 63.200 0.124 0.000 0.838 336 S HN 0.396 nan 8.310 nan 0.000 0.462 337 F N 2.477 122.253 119.950 -0.290 0.000 2.102 337 F HA 0.057 4.620 4.527 0.059 0.000 0.298 337 F C 2.330 177.943 175.800 -0.310 0.000 1.105 337 F CA 1.289 59.133 58.000 -0.261 0.000 1.239 337 F CB -1.086 37.745 39.000 -0.282 0.000 0.991 337 F HN 0.265 nan 8.300 nan 0.000 0.474 338 A N 0.155 122.535 122.820 -0.734 0.000 1.877 338 A HA -0.207 4.150 4.320 0.061 0.000 0.216 338 A C 2.175 179.547 177.584 -0.353 0.000 1.186 338 A CA 1.669 53.267 52.037 -0.732 0.000 0.620 338 A CB -0.860 17.507 19.000 -1.054 0.000 0.822 338 A HN 0.519 nan 8.150 nan 0.000 0.443 339 Q N 0.261 119.892 119.800 -0.281 0.000 2.124 339 Q HA -0.151 4.226 4.340 0.061 0.000 0.202 339 Q C 2.509 178.429 176.000 -0.133 0.000 0.977 339 Q CA 2.037 57.750 55.803 -0.149 0.000 0.850 339 Q CB -0.511 28.190 28.738 -0.061 0.000 0.901 339 Q HN 0.844 nan 8.270 nan 0.000 0.429 340 S N -0.781 114.833 115.700 -0.143 0.000 2.436 340 S HA -0.027 4.480 4.470 0.061 0.000 0.228 340 S C 2.013 176.505 174.600 -0.180 0.000 1.014 340 S CA 1.083 59.212 58.200 -0.119 0.000 0.950 340 S CB -0.278 62.885 63.200 -0.061 0.000 0.784 340 S HN 0.190 nan 8.310 nan 0.000 0.504 341 T N 2.411 116.788 114.554 -0.295 0.000 2.701 341 T HA 0.077 4.464 4.350 0.061 0.000 0.263 341 T C 0.756 175.192 174.700 -0.440 0.000 1.040 341 T CA 1.015 62.897 62.100 -0.364 0.000 1.147 341 T CB -0.367 68.205 68.868 -0.493 0.000 0.865 341 T HN 0.252 nan 8.240 nan 0.000 0.426 342 V N 3.510 123.180 119.914 -0.406 0.000 2.302 342 V HA 0.083 4.240 4.120 0.061 0.000 0.244 342 V C 1.367 177.340 176.094 -0.202 0.000 1.160 342 V CA -0.083 61.956 62.300 -0.435 0.000 1.127 342 V CB -0.046 31.667 31.823 -0.183 0.000 1.253 342 V HN 0.211 nan 8.190 nan 0.000 0.496 343 V N 3.447 123.258 119.914 -0.171 0.000 2.273 343 V HA -0.099 4.058 4.120 0.061 0.000 0.242 343 V C 1.174 177.259 176.094 -0.014 0.000 1.035 343 V CA 1.060 63.319 62.300 -0.068 0.000 1.013 343 V CB -0.270 31.526 31.823 -0.045 0.000 0.652 343 V HN 0.804 nan 8.190 nan 0.000 0.452 344 Q N 1.287 121.103 119.800 0.026 0.000 2.311 344 Q HA 0.142 4.519 4.340 0.061 0.000 0.272 344 Q C -0.083 175.960 176.000 0.072 0.000 1.012 344 Q CA 0.306 56.142 55.803 0.056 0.000 0.891 344 Q CB 0.121 28.908 28.738 0.081 0.000 1.201 344 Q HN 0.280 nan 8.270 nan 0.000 0.391 345 D N 2.593 123.033 120.400 0.067 0.000 2.393 345 D HA 0.102 4.779 4.640 0.061 0.000 0.232 345 D C -1.143 175.231 176.300 0.124 0.000 1.192 345 D CA 0.084 54.143 54.000 0.098 0.000 0.882 345 D CB 0.434 41.274 40.800 0.067 0.000 1.038 345 D HN 0.418 nan 8.370 nan 0.000 0.499 346 D N 4.565 125.052 120.400 0.145 0.000 2.484 346 D HA 0.092 4.769 4.640 0.061 0.000 0.206 346 D C -2.328 173.991 176.300 0.032 0.000 1.322 346 D CA -1.119 52.937 54.000 0.094 0.000 0.913 346 D CB 1.987 42.822 40.800 0.058 0.000 1.559 346 D HN 0.090 nan 8.370 nan 0.000 0.565 347 P HA 0.101 nan 4.420 nan 0.000 0.241 347 P C 0.787 177.921 177.300 -0.277 0.000 1.191 347 P CA 0.300 63.229 63.100 -0.284 0.000 0.771 347 P CB 0.424 31.726 31.700 -0.664 0.000 0.929 348 R N -1.207 119.197 120.500 -0.160 0.000 2.290 348 R HA 0.215 4.591 4.340 0.061 0.000 0.197 348 R C 0.587 176.851 176.300 -0.059 0.000 0.913 348 R CA -0.335 55.693 56.100 -0.120 0.000 1.040 348 R CB -0.062 30.187 30.300 -0.085 0.000 0.992 348 R HN 0.133 nan 8.270 nan 0.000 0.500 349 L N 1.168 122.371 121.223 -0.033 0.000 2.292 349 L HA 0.327 4.704 4.340 0.061 0.000 0.284 349 L C -0.818 176.082 176.870 0.050 0.000 1.065 349 L CA -0.371 54.475 54.840 0.011 0.000 0.806 349 L CB 1.626 43.709 42.059 0.041 0.000 1.175 349 L HN -0.286 nan 8.230 nan 0.000 0.431 350 V N 4.412 124.365 119.914 0.065 0.000 2.487 350 V HA 0.350 4.507 4.120 0.061 0.000 0.298 350 V C -0.998 175.113 176.094 0.029 0.000 1.028 350 V CA -0.647 61.743 62.300 0.150 0.000 0.860 350 V CB 1.558 33.515 31.823 0.222 0.000 0.991 350 V HN 0.703 nan 8.190 nan 0.000 0.427 351 H N 4.142 123.268 119.070 0.093 0.000 2.640 351 H HA 0.494 5.084 4.556 0.057 0.000 0.297 351 H C -0.397 174.872 175.328 -0.098 0.000 1.073 351 H CA -0.386 55.613 56.048 -0.082 0.000 1.305 351 H CB 1.219 30.864 29.762 -0.194 0.000 1.404 351 H HN 0.460 nan 8.280 nan 0.000 0.459 352 L N 4.803 125.994 121.223 -0.052 0.000 2.260 352 L HA 0.312 4.689 4.340 0.061 0.000 0.289 352 L C -1.301 175.527 176.870 -0.071 0.000 1.057 352 L CA -0.157 54.663 54.840 -0.034 0.000 0.811 352 L CB -0.361 41.570 42.059 -0.212 0.000 1.184 352 L HN 0.411 nan 8.230 nan 0.000 0.429 353 F N 3.557 123.691 119.950 0.306 0.000 2.391 353 F HA 0.464 5.020 4.527 0.048 0.000 0.359 353 F C 0.727 176.787 175.800 0.433 0.000 1.122 353 F CA -0.092 58.185 58.000 0.461 0.000 1.120 353 F CB 1.200 40.647 39.000 0.745 0.000 1.142 353 F HN 0.408 nan 8.300 nan 0.000 0.483 354 S N 3.295 119.223 115.700 0.380 0.000 2.482 354 S HA 0.524 5.030 4.470 0.061 0.000 0.303 354 S C -1.634 172.969 174.600 0.005 0.000 1.091 354 S CA -0.705 57.594 58.200 0.164 0.000 1.057 354 S CB 1.227 64.475 63.200 0.080 0.000 1.031 354 S HN 0.639 nan 8.310 nan 0.000 0.485 355 W N 2.496 123.459 121.300 -0.562 0.000 3.129 355 W HA 0.545 5.237 4.660 0.054 0.000 0.333 355 W C -1.350 174.826 176.519 -0.572 0.000 1.141 355 W CA -0.290 56.609 57.345 -0.744 0.000 1.224 355 W CB 1.112 29.688 29.460 -1.472 0.000 1.393 355 W HN 0.388 nan 8.180 nan 0.000 0.499 356 E N 5.236 124.639 120.200 -1.329 0.000 2.238 356 E HA 0.364 4.750 4.350 0.061 0.000 0.267 356 E C -2.459 173.054 176.600 -1.812 0.000 0.887 356 E CA -2.266 53.378 56.400 -1.259 0.000 0.769 356 E CB 1.740 31.072 29.700 -0.614 0.000 1.187 356 E HN 0.128 nan 8.360 nan 0.000 0.416 357 P HA -0.047 nan 4.420 nan 0.000 0.259 357 P C 0.775 177.805 177.300 -0.449 0.000 1.163 357 P CA 1.457 64.065 63.100 -0.821 0.000 0.760 357 P CB 0.285 31.766 31.700 -0.366 0.000 0.762 358 G N 2.125 110.798 108.800 -0.212 0.000 2.345 358 G HA2 -0.148 3.849 3.960 0.061 0.000 0.218 358 G HA3 -0.148 3.849 3.960 0.061 0.000 0.218 358 G C 0.578 175.434 174.900 -0.074 0.000 1.058 358 G CA -0.141 44.899 45.100 -0.099 0.000 0.632 358 G HN 0.877 nan 8.290 nan 0.000 0.508 359 G N 1.143 109.828 108.800 -0.191 0.000 2.531 359 G HA2 0.738 4.735 3.960 0.061 0.000 0.313 359 G HA3 0.738 4.735 3.960 0.061 0.000 0.313 359 G C -2.143 172.790 174.900 0.055 0.000 1.238 359 G CA -0.425 44.610 45.100 -0.108 0.000 0.994 359 G HN 0.408 nan 8.290 nan 0.000 0.493 360 P HA 0.291 nan 4.420 nan 0.000 0.279 360 P C -0.345 177.138 177.300 0.305 0.000 1.276 360 P CA -0.489 62.736 63.100 0.208 0.000 0.801 360 P CB 1.229 33.001 31.700 0.119 0.000 1.127 361 V N 1.105 121.234 119.914 0.359 0.000 2.470 361 V HA 0.212 4.368 4.120 0.061 0.000 0.276 361 V C 1.089 177.394 176.094 0.352 0.000 1.040 361 V CA 0.297 62.839 62.300 0.404 0.000 1.008 361 V CB -0.166 31.994 31.823 0.561 0.000 0.990 361 V HN 0.766 nan 8.190 nan 0.000 0.477 362 T N 2.563 117.296 114.554 0.298 0.000 2.950 362 T HA 0.820 5.207 4.350 0.061 0.000 0.288 362 T C -0.641 174.198 174.700 0.230 0.000 1.035 362 T CA -0.780 61.465 62.100 0.241 0.000 1.028 362 T CB 1.994 70.936 68.868 0.124 0.000 1.109 362 T HN 0.293 nan 8.240 nan 0.000 0.514 363 V N 1.832 121.822 119.914 0.127 0.000 2.656 363 V HA 0.784 4.940 4.120 0.061 0.000 0.307 363 V C -0.153 175.898 176.094 -0.071 0.000 1.051 363 V CA -0.875 61.387 62.300 -0.063 0.000 0.893 363 V CB 1.791 33.513 31.823 -0.168 0.000 0.999 363 V HN 1.300 nan 8.190 nan 0.000 0.426 364 S N 2.498 118.127 115.700 -0.118 0.000 2.570 364 S HA 0.864 5.371 4.470 0.061 0.000 0.286 364 S C -1.062 173.329 174.600 -0.349 0.000 1.099 364 S CA -0.820 57.273 58.200 -0.179 0.000 0.913 364 S CB 2.012 65.168 63.200 -0.073 0.000 1.085 364 S HN 0.468 nan 8.310 nan 0.000 0.480 365 V N 3.475 123.062 119.914 -0.545 0.000 2.459 365 V HA 0.574 4.731 4.120 0.061 0.000 0.295 365 V C -0.457 175.226 176.094 -0.686 0.000 1.029 365 V CA -0.379 61.565 62.300 -0.593 0.000 0.874 365 V CB 0.932 32.460 31.823 -0.492 0.000 0.985 365 V HN 0.948 nan 8.190 nan 0.000 0.438 366 H N 3.829 122.799 119.070 -0.167 0.000 2.928 366 H HA 0.671 5.273 4.556 0.076 0.000 0.371 366 H C -0.780 174.539 175.328 -0.016 0.000 1.186 366 H CA -0.898 55.139 56.048 -0.019 0.000 1.134 366 H CB 2.976 32.814 29.762 0.126 0.000 1.824 366 H HN 0.491 nan 8.280 nan 0.000 0.554 367 R N 1.201 121.787 120.500 0.144 0.000 2.621 367 R HA 0.204 4.581 4.340 0.061 0.000 0.284 367 R C -0.837 175.506 176.300 0.071 0.000 0.998 367 R CA -0.236 55.906 56.100 0.069 0.000 0.895 367 R CB 1.416 31.726 30.300 0.017 0.000 1.195 367 R HN 0.846 nan 8.270 nan 0.000 0.450 368 D N 0.464 120.884 120.400 0.034 0.000 3.369 368 D HA -0.262 4.415 4.640 0.061 0.000 0.217 368 D C -0.575 175.734 176.300 0.015 0.000 1.532 368 D CA 1.263 55.267 54.000 0.006 0.000 1.126 368 D CB -0.858 39.938 40.800 -0.007 0.000 0.683 368 D HN 0.667 nan 8.370 nan 0.000 0.827 369 A N 1.140 123.950 122.820 -0.016 0.000 2.498 369 A HA 0.395 4.752 4.320 0.061 0.000 0.239 369 A C -0.815 176.712 177.584 -0.095 0.000 1.068 369 A CA 0.190 52.197 52.037 -0.050 0.000 0.766 369 A CB 0.092 19.061 19.000 -0.051 0.000 1.003 369 A HN 0.456 nan 8.150 nan 0.000 0.497 370 P HA 0.064 nan 4.420 nan 0.000 0.252 370 P C 0.322 177.513 177.300 -0.182 0.000 1.218 370 P CA 0.777 63.726 63.100 -0.252 0.000 0.807 370 P CB 0.119 31.588 31.700 -0.386 0.000 1.072 371 Y N 1.367 121.673 120.300 0.009 0.000 2.365 371 Y HA 0.270 4.830 4.550 0.017 0.000 0.293 371 Y C 1.722 177.710 175.900 0.146 0.000 1.119 371 Y CA -0.243 57.889 58.100 0.053 0.000 1.203 371 Y CB -1.402 37.041 38.460 -0.028 0.000 1.026 371 Y HN -0.135 nan 8.280 nan 0.000 0.549 372 A N 1.175 124.108 122.820 0.188 0.000 2.561 372 A HA 0.091 4.448 4.320 0.061 0.000 0.251 372 A C 0.494 178.103 177.584 0.042 0.000 1.062 372 A CA 0.345 52.398 52.037 0.027 0.000 0.761 372 A CB -0.864 18.103 19.000 -0.054 0.000 0.986 372 A HN 0.550 nan 8.150 nan 0.000 0.510 373 F N 1.114 121.053 119.950 -0.019 0.000 2.752 373 F HA 0.397 4.993 4.527 0.114 0.000 0.310 373 F C 0.019 175.721 175.800 -0.164 0.000 1.097 373 F CA -0.560 57.409 58.000 -0.051 0.000 1.238 373 F CB -0.195 38.813 39.000 0.014 0.000 1.061 373 F HN 0.227 nan 8.300 nan 0.000 0.591 374 L N 5.169 126.051 121.223 -0.569 0.000 2.325 374 L HA 0.348 4.725 4.340 0.061 0.000 0.284 374 L C -2.088 174.500 176.870 -0.469 0.000 1.089 374 L CA -1.892 52.618 54.840 -0.549 0.000 0.836 374 L CB 0.150 41.786 42.059 -0.706 0.000 1.184 374 L HN -0.091 nan 8.230 nan 0.000 0.444 375 P HA 0.157 nan 4.420 nan 0.000 0.274 375 P C 0.395 177.387 177.300 -0.514 0.000 1.231 375 P CA -0.424 62.349 63.100 -0.545 0.000 0.790 375 P CB 1.407 32.577 31.700 -0.884 0.000 0.951 376 S N 1.363 116.889 115.700 -0.290 0.000 2.374 376 S HA -0.146 4.361 4.470 0.061 0.000 0.227 376 S C 1.626 176.175 174.600 -0.084 0.000 1.037 376 S CA 1.491 59.592 58.200 -0.165 0.000 1.024 376 S CB -0.767 62.400 63.200 -0.056 0.000 0.861 376 S HN 0.739 nan 8.310 nan 0.000 0.456 377 W N 0.121 121.414 121.300 -0.011 0.000 2.392 377 W HA -0.149 4.549 4.660 0.064 0.000 0.279 377 W C 1.912 178.457 176.519 0.043 0.000 1.225 377 W CA 0.759 58.107 57.345 0.005 0.000 1.233 377 W CB -0.825 28.636 29.460 0.003 0.000 1.122 377 W HN 0.366 nan 8.180 nan 0.000 0.561 378 Y N 1.924 122.000 120.300 -0.374 0.000 2.262 378 Y HA -0.055 4.544 4.550 0.082 0.000 0.295 378 Y C 2.655 178.473 175.900 -0.138 0.000 1.121 378 Y CA 1.957 59.872 58.100 -0.309 0.000 1.144 378 Y CB -0.783 37.214 38.460 -0.773 0.000 1.043 378 Y HN -0.230 nan 8.280 nan 0.000 0.528 379 V N 0.702 120.466 119.914 -0.250 0.000 2.295 379 V HA -0.260 3.896 4.120 0.061 0.000 0.246 379 V C 2.356 178.409 176.094 -0.068 0.000 1.049 379 V CA 2.239 64.341 62.300 -0.331 0.000 1.024 379 V CB -0.547 30.940 31.823 -0.560 0.000 0.648 379 V HN 0.358 nan 8.190 nan 0.000 0.447 380 E N 0.221 120.385 120.200 -0.059 0.000 2.077 380 E HA -0.178 4.208 4.350 0.061 0.000 0.193 380 E C 2.360 178.967 176.600 0.011 0.000 0.989 380 E CA 1.966 58.364 56.400 -0.002 0.000 0.800 380 E CB -0.585 29.123 29.700 0.013 0.000 0.746 380 E HN 0.623 nan 8.360 nan 0.000 0.452 381 T N 1.299 115.857 114.554 0.006 0.000 2.788 381 T HA -0.107 4.280 4.350 0.061 0.000 0.268 381 T C 1.842 176.516 174.700 -0.044 0.000 1.044 381 T CA 1.047 63.145 62.100 -0.003 0.000 1.139 381 T CB -0.025 68.864 68.868 0.033 0.000 0.867 381 T HN 0.064 nan 8.240 nan 0.000 0.454 382 M N 1.289 120.836 119.600 -0.088 0.000 2.200 382 M HA -0.007 4.510 4.480 0.061 0.000 0.265 382 M C 2.478 178.766 176.300 -0.020 0.000 1.066 382 M CA 1.297 56.544 55.300 -0.088 0.000 1.127 382 M CB -1.657 30.876 32.600 -0.111 0.000 1.379 382 M HN 0.220 nan 8.290 nan 0.000 0.420 383 T N 0.230 114.825 114.554 0.068 0.000 2.867 383 T HA -0.137 4.250 4.350 0.061 0.000 0.268 383 T C 1.890 176.598 174.700 0.012 0.000 1.057 383 T CA 0.971 63.106 62.100 0.059 0.000 1.136 383 T CB -0.137 68.787 68.868 0.093 0.000 0.874 383 T HN 0.428 nan 8.240 nan 0.000 0.466 384 Q N 0.686 120.489 119.800 0.005 0.000 2.181 384 Q HA -0.090 4.287 4.340 0.061 0.000 0.205 384 Q C 0.477 176.470 176.000 -0.012 0.000 0.980 384 Q CA 0.823 56.624 55.803 -0.003 0.000 0.862 384 Q CB -0.123 28.614 28.738 -0.003 0.000 0.905 384 Q HN 0.567 nan 8.270 nan 0.000 0.429 385 D N 0.000 120.386 120.400 -0.023 0.000 6.856 385 D HA 0.000 4.677 4.640 0.061 0.000 0.175 385 D CA 0.000 53.984 54.000 -0.027 0.000 0.868 385 D CB 0.000 40.777 40.800 -0.039 0.000 0.688 385 D HN 0.000 nan 8.370 nan 0.000 0.683