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 3mvk_1_I DATA FIRST_RESID 5 DATA SEQUENCE IPKIIPPELL KVLCEXGHGD QLVIADGNFP AESIGKNAIV VRXDGHGGGE DATA SEQUENCE ILKAILTVFP LDTYVDKPAT LXEKVPGDTV ATPIWDVYAG LIKEHDERGA DATA SEQUENCE DAIGSLERFA FYEQAKNAYC VIASGESAQY ANLILQKGVV F 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.122 176.117 0.009 0.000 1.063 5 I CA 0.000 61.309 61.300 0.015 0.000 1.566 5 I CB 0.000 38.008 38.000 0.013 0.000 1.214 6 P HA 0.229 nan 4.420 nan 0.000 0.264 6 P C 0.815 178.106 177.300 -0.014 0.000 1.183 6 P CA 0.310 63.407 63.100 -0.005 0.000 0.763 6 P CB 0.762 32.453 31.700 -0.015 0.000 0.807 7 K N 2.909 123.302 120.400 -0.011 0.000 2.280 7 K HA -0.137 4.183 4.320 -0.000 0.000 0.202 7 K C 1.600 178.186 176.600 -0.023 0.000 1.047 7 K CA 1.837 58.120 56.287 -0.008 0.000 0.942 7 K CB -1.311 31.192 32.500 0.005 0.000 0.739 7 K HN 0.786 nan 8.250 nan 0.000 0.457 8 I N -2.360 118.172 120.570 -0.063 0.000 2.614 8 I HA 0.141 4.311 4.170 -0.000 0.000 0.258 8 I C 0.790 176.840 176.117 -0.112 0.000 1.189 8 I CA 0.137 61.356 61.300 -0.135 0.000 1.462 8 I CB -0.243 37.557 38.000 -0.333 0.000 1.092 8 I HN 0.103 nan 8.210 nan 0.000 0.442 9 I N 4.810 125.337 120.570 -0.071 0.000 2.436 9 I HA 0.182 4.352 4.170 -0.000 0.000 0.289 9 I C -1.812 174.294 176.117 -0.017 0.000 1.083 9 I CA -1.708 59.564 61.300 -0.046 0.000 1.372 9 I CB 0.051 38.032 38.000 -0.032 0.000 1.408 9 I HN 0.054 nan 8.210 nan 0.000 0.516 10 P HA 0.209 nan 4.420 nan 0.000 0.274 10 P C -2.291 175.014 177.300 0.009 0.000 1.237 10 P CA -1.569 61.536 63.100 0.008 0.000 0.793 10 P CB 0.208 31.917 31.700 0.015 0.000 0.977 11 P HA -0.190 nan 4.420 nan 0.000 0.216 11 P C 1.552 178.862 177.300 0.017 0.000 1.153 11 P CA 1.548 64.656 63.100 0.014 0.000 0.858 11 P CB 0.008 31.715 31.700 0.013 0.000 0.789 12 E N -0.782 119.428 120.200 0.015 0.000 2.110 12 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 12 E C 1.803 178.417 176.600 0.023 0.000 0.988 12 E CA 0.755 57.165 56.400 0.017 0.000 0.804 12 E CB -0.452 29.254 29.700 0.010 0.000 0.745 12 E HN 0.037 nan 8.360 nan 0.000 0.458 13 L N 0.780 122.013 121.223 0.017 0.000 2.156 13 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 13 L C 2.188 179.077 176.870 0.032 0.000 1.095 13 L CA 1.028 55.879 54.840 0.019 0.000 0.770 13 L CB -0.496 41.562 42.059 -0.001 0.000 0.914 13 L HN 0.232 nan 8.230 nan 0.000 0.439 14 L N 0.019 121.257 121.223 0.025 0.000 2.042 14 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 14 L C 2.583 179.479 176.870 0.043 0.000 1.076 14 L CA 2.111 56.970 54.840 0.030 0.000 0.749 14 L CB -0.836 41.236 42.059 0.021 0.000 0.893 14 L HN 0.391 nan 8.230 nan 0.000 0.432 15 K N -1.193 119.234 120.400 0.044 0.000 2.026 15 K HA -0.152 4.168 4.320 -0.000 0.000 0.208 15 K C 1.937 178.590 176.600 0.088 0.000 1.048 15 K CA 1.853 58.172 56.287 0.054 0.000 0.929 15 K CB -0.177 32.351 32.500 0.048 0.000 0.713 15 K HN 0.260 nan 8.250 nan 0.000 0.439 16 V N 1.777 121.759 119.914 0.113 0.000 2.287 16 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 16 V C 2.313 178.516 176.094 0.182 0.000 1.053 16 V CA 1.754 64.177 62.300 0.205 0.000 1.027 16 V CB -0.341 31.585 31.823 0.171 0.000 0.646 16 V HN 0.341 nan 8.190 nan 0.000 0.447 17 L N -1.140 120.162 121.223 0.133 0.000 2.141 17 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 17 L C 2.540 179.468 176.870 0.097 0.000 1.094 17 L CA 1.305 56.241 54.840 0.159 0.000 0.763 17 L CB -0.648 41.497 42.059 0.144 0.000 0.908 17 L HN 0.392 nan 8.230 nan 0.000 0.437 18 C N -0.385 118.949 119.300 0.057 0.000 2.457 18 C HA -0.064 4.396 4.460 -0.000 0.000 0.278 18 C C 1.694 176.673 174.990 -0.017 0.000 1.309 18 C CA -0.084 58.942 59.018 0.013 0.000 1.735 18 C CB -0.936 26.812 27.740 0.013 0.000 1.992 18 C HN 0.519 nan 8.230 nan 0.000 0.493 22 H N 0.243 119.164 119.070 -0.248 0.000 3.091 22 H HA 0.352 4.908 4.556 -0.000 0.000 0.289 22 H C 1.512 176.714 175.328 -0.210 0.000 0.995 22 H CA 1.390 57.280 56.048 -0.264 0.000 1.461 22 H CB 0.096 29.668 29.762 -0.317 0.000 1.510 22 H HN 1.701 nan 8.280 nan 0.000 0.546 23 G N 4.254 112.977 108.800 -0.129 0.000 2.234 23 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.235 23 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.235 23 G C 0.061 174.907 174.900 -0.088 0.000 0.997 23 G CA 0.068 45.056 45.100 -0.187 0.000 0.623 23 G HN 0.638 nan 8.290 nan 0.000 0.514 24 D N 1.413 121.768 120.400 -0.074 0.000 2.399 24 D HA 0.436 5.076 4.640 -0.000 0.000 0.241 24 D C 0.743 177.086 176.300 0.071 0.000 1.133 24 D CA 0.631 54.613 54.000 -0.029 0.000 0.890 24 D CB 0.609 41.353 40.800 -0.094 0.000 1.201 24 D HN 0.521 nan 8.370 nan 0.000 0.432 25 Q N 0.589 120.444 119.800 0.092 0.000 2.345 25 Q HA 0.572 4.912 4.340 -0.000 0.000 0.268 25 Q C -0.745 175.317 176.000 0.103 0.000 1.054 25 Q CA -1.051 54.813 55.803 0.100 0.000 0.835 25 Q CB 2.186 30.938 28.738 0.024 0.000 1.339 25 Q HN 0.306 nan 8.270 nan 0.000 0.447 26 L N -1.537 119.708 121.223 0.036 0.000 2.341 26 L HA 0.831 5.171 4.340 -0.000 0.000 0.267 26 L C -0.955 175.847 176.870 -0.113 0.000 1.009 26 L CA -0.980 53.835 54.840 -0.041 0.000 0.819 26 L CB 1.390 43.385 42.059 -0.107 0.000 1.323 26 L HN 0.273 nan 8.230 nan 0.000 0.425 27 V N 2.989 122.835 119.914 -0.113 0.000 2.417 27 V HA 0.465 4.585 4.120 -0.000 0.000 0.291 27 V C 0.105 176.101 176.094 -0.163 0.000 1.024 27 V CA -0.334 61.875 62.300 -0.152 0.000 0.861 27 V CB 1.515 33.239 31.823 -0.166 0.000 0.985 27 V HN 0.670 nan 8.190 nan 0.000 0.436 28 I N 4.702 125.170 120.570 -0.169 0.000 2.291 28 I HA 0.496 4.666 4.170 -0.000 0.000 0.292 28 I C 0.696 176.719 176.117 -0.157 0.000 1.064 28 I CA -0.008 61.206 61.300 -0.143 0.000 1.269 28 I CB 1.017 38.929 38.000 -0.148 0.000 1.418 28 I HN 0.692 nan 8.210 nan 0.000 0.485 29 A N 5.418 128.125 122.820 -0.189 0.000 2.309 29 A HA 0.460 4.780 4.320 -0.000 0.000 0.298 29 A C -0.177 177.381 177.584 -0.043 0.000 1.165 29 A CA -0.737 51.123 52.037 -0.295 0.000 0.821 29 A CB 0.490 19.316 19.000 -0.291 0.000 1.102 29 A HN 0.752 nan 8.150 nan 0.000 0.500 30 D N 1.417 121.831 120.400 0.022 0.000 2.414 30 D HA 0.336 4.976 4.640 -0.000 0.000 0.251 30 D C 1.283 177.659 176.300 0.125 0.000 1.252 30 D CA 0.192 54.244 54.000 0.087 0.000 0.999 30 D CB 0.121 40.971 40.800 0.083 0.000 1.093 30 D HN 0.351 nan 8.370 nan 0.000 0.515 31 G N -0.941 107.911 108.800 0.087 0.000 2.443 31 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.219 31 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.219 31 G C 1.196 176.148 174.900 0.087 0.000 1.131 31 G CA 0.335 45.480 45.100 0.075 0.000 0.775 31 G HN 0.606 nan 8.290 nan 0.000 0.547 32 N N -1.076 117.682 118.700 0.096 0.000 2.422 32 N HA 0.155 4.895 4.740 -0.000 0.000 0.181 32 N C 0.097 175.688 175.510 0.135 0.000 1.080 32 N CA -0.497 52.603 53.050 0.084 0.000 0.893 32 N CB 0.142 38.655 38.487 0.044 0.000 0.973 32 N HN 0.291 nan 8.380 nan 0.000 0.456 33 F N 3.014 122.993 119.950 0.048 0.000 2.518 33 F HA 0.169 4.696 4.527 0.000 0.000 0.359 33 F C -1.746 174.084 175.800 0.050 0.000 1.118 33 F CA -2.323 55.730 58.000 0.089 0.000 1.287 33 F CB 0.683 39.755 39.000 0.121 0.000 1.132 33 F HN 0.004 nan 8.300 nan 0.000 0.587 34 P HA 0.144 nan 4.420 nan 0.000 0.237 34 P C -0.232 176.980 177.300 -0.146 0.000 1.788 34 P CA 0.194 63.106 63.100 -0.313 0.000 1.061 34 P CB 0.351 31.762 31.700 -0.482 0.000 1.967 35 A N 2.717 125.649 122.820 0.186 0.000 1.930 35 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 35 A C 2.094 179.761 177.584 0.138 0.000 1.175 35 A CA 1.155 53.388 52.037 0.327 0.000 0.627 35 A CB -0.445 18.732 19.000 0.296 0.000 0.815 35 A HN 0.244 nan 8.150 nan 0.000 0.443 36 E N 0.502 120.738 120.200 0.060 0.000 2.072 36 E HA -0.125 4.225 4.350 -0.000 0.000 0.190 36 E C 2.482 179.083 176.600 0.000 0.000 0.982 36 E CA 1.526 57.941 56.400 0.025 0.000 0.803 36 E CB -0.467 29.239 29.700 0.010 0.000 0.755 36 E HN 0.766 nan 8.360 nan 0.000 0.453 37 S N 1.009 116.689 115.700 -0.034 0.000 2.371 37 S HA -0.053 4.416 4.470 -0.000 0.000 0.224 37 S C 2.100 176.670 174.600 -0.049 0.000 1.029 37 S CA 0.402 58.569 58.200 -0.056 0.000 0.978 37 S CB -0.245 62.897 63.200 -0.097 0.000 0.833 37 S HN 0.037 nan 8.310 nan 0.000 0.466 38 I N 2.778 123.313 120.570 -0.059 0.000 2.286 38 I HA -0.055 4.115 4.170 -0.000 0.000 0.248 38 I C 2.426 178.584 176.117 0.068 0.000 1.115 38 I CA 1.566 62.871 61.300 0.008 0.000 1.392 38 I CB -1.879 36.174 38.000 0.089 0.000 1.065 38 I HN 0.534 nan 8.210 nan 0.000 0.418 39 G N 0.168 109.014 108.800 0.076 0.000 3.262 39 G HA2 0.048 4.008 3.960 -0.000 0.000 0.228 39 G HA3 0.048 4.008 3.960 -0.000 0.000 0.228 39 G C 1.661 176.567 174.900 0.009 0.000 1.197 39 G CA 0.641 45.771 45.100 0.049 0.000 0.819 39 G HN 0.447 nan 8.290 nan 0.000 0.531 40 K N 0.941 121.343 120.400 0.004 0.000 2.152 40 K HA -0.089 4.231 4.320 -0.000 0.000 0.206 40 K C 1.707 178.299 176.600 -0.014 0.000 1.048 40 K CA 1.487 57.769 56.287 -0.008 0.000 0.933 40 K CB -0.483 32.011 32.500 -0.010 0.000 0.721 40 K HN 0.385 nan 8.250 nan 0.000 0.447 41 N N -0.402 118.291 118.700 -0.012 0.000 2.235 41 N HA 0.286 5.026 4.740 -0.000 0.000 0.209 41 N C 0.120 175.605 175.510 -0.042 0.000 1.122 41 N CA 0.608 53.647 53.050 -0.018 0.000 0.845 41 N CB 0.811 39.296 38.487 -0.003 0.000 1.004 41 N HN 0.611 nan 8.380 nan 0.000 0.499 42 A N 0.091 122.876 122.820 -0.058 0.000 2.468 42 A HA 0.723 5.043 4.320 -0.000 0.000 0.270 42 A C -0.311 177.182 177.584 -0.152 0.000 1.217 42 A CA -0.555 51.409 52.037 -0.122 0.000 0.908 42 A CB 0.823 19.774 19.000 -0.083 0.000 1.423 42 A HN 0.081 nan 8.150 nan 0.000 0.459 43 I N 0.853 121.281 120.570 -0.236 0.000 2.315 43 I HA 0.328 4.498 4.170 -0.000 0.000 0.291 43 I C -0.880 175.175 176.117 -0.105 0.000 1.006 43 I CA -0.376 60.813 61.300 -0.184 0.000 1.265 43 I CB 1.436 39.276 38.000 -0.266 0.000 1.387 43 I HN 0.186 nan 8.210 nan 0.000 0.475 44 V N 7.703 127.583 119.914 -0.056 0.000 2.370 44 V HA 0.319 4.439 4.120 -0.000 0.000 0.283 44 V C 0.036 176.122 176.094 -0.014 0.000 1.023 44 V CA -0.638 61.650 62.300 -0.021 0.000 0.857 44 V CB 1.676 33.501 31.823 0.004 0.000 0.985 44 V HN 0.375 nan 8.190 nan 0.000 0.443 45 V N 6.336 126.245 119.914 -0.008 0.000 2.370 45 V HA 0.537 4.657 4.120 -0.000 0.000 0.283 45 V C 0.389 176.493 176.094 0.017 0.000 1.023 45 V CA -0.881 61.419 62.300 0.001 0.000 0.857 45 V CB 1.595 33.415 31.823 -0.005 0.000 0.985 45 V HN 0.773 nan 8.190 nan 0.000 0.443 49 G N -0.434 108.265 108.800 -0.168 0.000 3.088 49 G HA2 0.064 4.024 3.960 -0.000 0.000 0.212 49 G HA3 0.064 4.024 3.960 -0.000 0.000 0.212 49 G C 0.220 174.856 174.900 -0.440 0.000 1.173 49 G CA 0.262 45.172 45.100 -0.317 0.000 0.779 49 G HN 0.197 nan 8.290 nan 0.000 0.540 50 H N -0.586 118.493 119.070 0.016 0.000 2.679 50 H HA 0.520 5.075 4.556 -0.000 0.000 0.367 50 H C 0.275 175.619 175.328 0.027 0.000 1.162 50 H CA -0.479 55.581 56.048 0.020 0.000 1.181 50 H CB 1.730 31.502 29.762 0.018 0.000 1.693 50 H HN 0.101 nan 8.280 nan 0.000 0.538 51 G N -0.451 108.452 108.800 0.173 0.000 2.504 51 G HA2 0.302 4.262 3.960 -0.000 0.000 0.288 51 G HA3 0.302 4.262 3.960 -0.000 0.000 0.288 51 G C 1.022 176.004 174.900 0.137 0.000 1.182 51 G CA -0.068 45.104 45.100 0.121 0.000 0.894 51 G HN 0.640 nan 8.290 nan 0.000 0.521 52 G N 0.060 108.955 108.800 0.158 0.000 2.440 52 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.218 52 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.218 52 G C 1.765 176.855 174.900 0.317 0.000 1.154 52 G CA 1.518 46.771 45.100 0.255 0.000 0.767 52 G HN 0.934 nan 8.290 nan 0.000 0.552 53 G N 1.480 110.444 108.800 0.274 0.000 2.459 53 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 53 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 53 G C 1.645 176.631 174.900 0.143 0.000 1.183 53 G CA 1.414 46.656 45.100 0.235 0.000 0.776 53 G HN 0.657 nan 8.290 nan 0.000 0.552 54 E N 0.264 120.524 120.200 0.101 0.000 2.106 54 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 54 E C 2.431 179.034 176.600 0.006 0.000 0.984 54 E CA 0.825 57.257 56.400 0.054 0.000 0.806 54 E CB -0.389 29.344 29.700 0.055 0.000 0.750 54 E HN 0.513 nan 8.360 nan 0.000 0.458 55 I N 0.814 121.388 120.570 0.006 0.000 2.179 55 I HA -0.234 3.936 4.170 -0.000 0.000 0.242 55 I C 2.565 178.645 176.117 -0.063 0.000 1.088 55 I CA 0.696 61.967 61.300 -0.048 0.000 1.357 55 I CB -0.245 37.733 38.000 -0.036 0.000 1.051 55 I HN 0.148 nan 8.210 nan 0.000 0.409 56 L N 1.688 122.887 121.223 -0.039 0.000 2.042 56 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 56 L C 2.773 179.620 176.870 -0.038 0.000 1.076 56 L CA 2.712 57.501 54.840 -0.086 0.000 0.749 56 L CB -1.108 40.887 42.059 -0.107 0.000 0.893 56 L HN 0.188 nan 8.230 nan 0.000 0.432 57 K N -0.334 120.080 120.400 0.023 0.000 2.032 57 K HA -0.073 4.247 4.320 -0.000 0.000 0.209 57 K C 2.204 178.818 176.600 0.024 0.000 1.048 57 K CA 1.971 58.290 56.287 0.054 0.000 0.927 57 K CB -1.738 30.803 32.500 0.068 0.000 0.712 57 K HN 0.673 nan 8.250 nan 0.000 0.441 58 A N 0.797 123.609 122.820 -0.013 0.000 1.877 58 A HA 0.007 4.326 4.320 -0.000 0.000 0.216 58 A C 2.483 180.039 177.584 -0.046 0.000 1.186 58 A CA 1.621 53.641 52.037 -0.029 0.000 0.620 58 A CB -0.350 18.614 19.000 -0.060 0.000 0.822 58 A HN 0.509 nan 8.150 nan 0.000 0.443 59 I N -0.203 120.314 120.570 -0.088 0.000 2.179 59 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 59 I C 2.232 178.299 176.117 -0.085 0.000 1.088 59 I CA 1.190 62.417 61.300 -0.122 0.000 1.357 59 I CB -0.333 37.510 38.000 -0.261 0.000 1.051 59 I HN 0.281 nan 8.210 nan 0.000 0.409 60 L N 0.504 121.649 121.223 -0.130 0.000 2.265 60 L HA -0.187 4.153 4.340 -0.000 0.000 0.215 60 L C 2.720 179.315 176.870 -0.459 0.000 1.117 60 L CA 1.663 56.337 54.840 -0.276 0.000 0.782 60 L CB -1.021 40.848 42.059 -0.316 0.000 0.914 60 L HN 0.487 nan 8.230 nan 0.000 0.441 61 T N -2.810 111.650 114.554 -0.158 0.000 2.915 61 T HA -0.096 4.254 4.350 -0.000 0.000 0.269 61 T C 1.386 176.084 174.700 -0.004 0.000 1.071 61 T CA 1.328 63.421 62.100 -0.012 0.000 1.132 61 T CB -0.205 68.704 68.868 0.068 0.000 0.878 61 T HN 0.313 nan 8.240 nan 0.000 0.479 62 V N -3.630 116.286 119.914 0.003 0.000 3.432 62 V HA 0.557 4.677 4.120 -0.000 0.000 0.298 62 V C 0.073 176.217 176.094 0.083 0.000 1.464 62 V CA -0.902 61.423 62.300 0.042 0.000 1.046 62 V CB -0.559 31.294 31.823 0.049 0.000 0.887 62 V HN 0.356 nan 8.190 nan 0.000 0.441 63 F N 4.386 124.270 119.950 -0.111 0.000 2.500 63 F HA 0.796 5.323 4.527 -0.000 0.000 0.349 63 F C -2.732 173.006 175.800 -0.104 0.000 1.127 63 F CA -2.463 55.480 58.000 -0.096 0.000 0.998 63 F CB 2.156 41.100 39.000 -0.092 0.000 1.237 63 F HN -0.033 nan 8.300 nan 0.000 0.439 64 P HA 0.189 nan 4.420 nan 0.000 0.276 64 P C -0.800 176.399 177.300 -0.168 0.000 1.230 64 P CA -0.122 62.890 63.100 -0.147 0.000 0.776 64 P CB 1.581 33.190 31.700 -0.152 0.000 0.888 65 L N 2.557 123.789 121.223 0.015 0.000 2.331 65 L HA 0.194 4.534 4.340 -0.000 0.000 0.278 65 L C 1.095 177.997 176.870 0.054 0.000 1.106 65 L CA -0.486 54.397 54.840 0.070 0.000 0.824 65 L CB -0.014 42.113 42.059 0.113 0.000 1.142 65 L HN 0.344 nan 8.230 nan 0.000 0.443 66 D N 1.572 122.014 120.400 0.071 0.000 2.531 66 D HA -0.055 4.585 4.640 -0.000 0.000 0.239 66 D C 1.078 177.482 176.300 0.172 0.000 1.144 66 D CA 0.235 54.321 54.000 0.143 0.000 0.869 66 D CB 1.135 42.037 40.800 0.170 0.000 1.160 66 D HN 0.671 nan 8.370 nan 0.000 0.484 67 T N 0.751 115.445 114.554 0.234 0.000 3.086 67 T HA 0.025 4.375 4.350 -0.000 0.000 0.250 67 T C 1.498 176.260 174.700 0.103 0.000 1.074 67 T CA 0.127 62.313 62.100 0.143 0.000 0.988 67 T CB -0.364 68.561 68.868 0.096 0.000 0.988 67 T HN 0.406 nan 8.240 nan 0.000 0.530 68 Y N 2.057 122.435 120.300 0.131 0.000 2.490 68 Y HA 0.354 4.904 4.550 -0.000 0.000 0.281 68 Y C 1.078 177.016 175.900 0.063 0.000 1.174 68 Y CA -0.561 57.611 58.100 0.120 0.000 1.295 68 Y CB 0.378 38.957 38.460 0.199 0.000 1.062 68 Y HN 0.275 nan 8.280 nan 0.000 0.522 69 V N -4.626 115.394 119.914 0.176 0.000 3.001 69 V HA 0.390 4.510 4.120 -0.000 0.000 0.314 69 V C 0.133 176.264 176.094 0.062 0.000 1.099 69 V CA -0.984 61.371 62.300 0.093 0.000 0.989 69 V CB 2.008 33.874 31.823 0.072 0.000 1.040 69 V HN -0.161 nan 8.190 nan 0.000 0.434 70 D N 0.791 121.213 120.400 0.037 0.000 2.183 70 D HA 0.033 4.673 4.640 -0.000 0.000 0.203 70 D C 0.572 176.888 176.300 0.025 0.000 0.969 70 D CA 1.477 55.492 54.000 0.025 0.000 0.842 70 D CB 0.274 41.083 40.800 0.014 0.000 0.957 70 D HN 0.640 nan 8.370 nan 0.000 0.484 71 K N 1.106 121.520 120.400 0.023 0.000 2.679 71 K HA 0.182 4.502 4.320 -0.000 0.000 0.188 71 K C -2.003 174.608 176.600 0.018 0.000 1.055 71 K CA -1.117 55.179 56.287 0.014 0.000 1.006 71 K CB 2.345 34.845 32.500 0.000 0.000 1.317 71 K HN -0.056 nan 8.250 nan 0.000 0.584 72 P HA -0.080 nan 4.420 nan 0.000 0.233 72 P C -0.076 177.241 177.300 0.029 0.000 1.167 72 P CA 0.459 63.587 63.100 0.046 0.000 0.770 72 P CB 0.375 32.122 31.700 0.077 0.000 0.837 73 A N -0.223 122.599 122.820 0.004 0.000 2.317 73 A HA 0.623 4.943 4.320 -0.000 0.000 0.327 73 A C -0.307 177.253 177.584 -0.040 0.000 1.178 73 A CA -0.208 51.810 52.037 -0.032 0.000 0.817 73 A CB 0.836 19.806 19.000 -0.050 0.000 1.189 73 A HN -0.052 nan 8.150 nan 0.000 0.489 74 T N 3.025 117.558 114.554 -0.036 0.000 2.879 74 T HA 0.536 4.886 4.350 -0.000 0.000 0.290 74 T C -0.162 174.603 174.700 0.109 0.000 0.993 74 T CA -0.190 61.913 62.100 0.004 0.000 0.975 74 T CB 0.769 69.627 68.868 -0.016 0.000 0.981 74 T HN 0.497 nan 8.240 nan 0.000 0.439 78 K N 0.998 121.139 120.400 -0.431 0.000 2.355 78 K HA 0.348 4.668 4.320 -0.000 0.000 0.270 78 K C 0.346 176.813 176.600 -0.221 0.000 1.003 78 K CA -0.091 55.727 56.287 -0.782 0.000 0.957 78 K CB 0.156 32.228 32.500 -0.713 0.000 0.939 78 K HN 0.474 nan 8.250 nan 0.000 0.482 79 V N 3.374 123.280 119.914 -0.014 0.000 2.625 79 V HA -0.045 4.075 4.120 -0.000 0.000 0.305 79 V C -1.930 174.178 176.094 0.023 0.000 1.055 79 V CA -0.784 61.553 62.300 0.063 0.000 1.209 79 V CB -0.969 30.936 31.823 0.136 0.000 0.877 79 V HN 0.533 nan 8.190 nan 0.000 0.489 80 P HA 0.266 nan 4.420 nan 0.000 0.263 80 P C 1.170 178.483 177.300 0.022 0.000 1.175 80 P CA 1.839 64.950 63.100 0.018 0.000 0.761 80 P CB 0.698 32.416 31.700 0.030 0.000 0.794 81 G N 1.929 110.736 108.800 0.012 0.000 2.234 81 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.260 81 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.260 81 G C 0.211 175.119 174.900 0.013 0.000 0.987 81 G CA 0.070 45.177 45.100 0.013 0.000 0.625 81 G HN 0.630 nan 8.290 nan 0.000 0.532 82 D N 1.294 121.704 120.400 0.018 0.000 2.339 82 D HA 0.485 5.125 4.640 -0.000 0.000 0.256 82 D C 1.662 177.961 176.300 -0.002 0.000 1.214 82 D CA 0.786 54.805 54.000 0.032 0.000 0.877 82 D CB 0.806 41.666 40.800 0.100 0.000 1.111 82 D HN 0.343 nan 8.370 nan 0.000 0.478 83 T N 0.269 114.819 114.554 -0.006 0.000 3.129 83 T HA 0.126 4.476 4.350 -0.000 0.000 0.267 83 T C 0.907 175.580 174.700 -0.046 0.000 1.018 83 T CA -0.486 61.595 62.100 -0.032 0.000 0.903 83 T CB -0.119 68.734 68.868 -0.024 0.000 1.067 83 T HN 0.172 nan 8.240 nan 0.000 0.549 84 V N 2.760 122.658 119.914 -0.026 0.000 2.814 84 V HA 0.439 4.559 4.120 -0.000 0.000 0.307 84 V C 0.919 176.949 176.094 -0.108 0.000 1.089 84 V CA -0.248 62.025 62.300 -0.044 0.000 1.212 84 V CB -0.265 31.552 31.823 -0.010 0.000 0.912 84 V HN 0.770 nan 8.190 nan 0.000 0.497 85 A N 4.867 127.616 122.820 -0.119 0.000 2.498 85 A HA 0.479 4.799 4.320 -0.000 0.000 0.239 85 A C 0.705 178.135 177.584 -0.257 0.000 1.068 85 A CA 0.475 52.411 52.037 -0.169 0.000 0.766 85 A CB 0.041 18.968 19.000 -0.122 0.000 1.003 85 A HN 1.487 nan 8.150 nan 0.000 0.497 86 T N 0.461 114.771 114.554 -0.407 0.000 3.427 86 T HA 0.465 4.815 4.350 -0.000 0.000 0.306 86 T C -1.850 172.598 174.700 -0.421 0.000 1.733 86 T CA -1.086 60.636 62.100 -0.630 0.000 1.599 86 T CB 0.836 68.751 68.868 -1.589 0.000 0.964 86 T HN 0.488 nan 8.240 nan 0.000 0.701 87 P HA -0.023 nan 4.420 nan 0.000 0.219 87 P C 1.475 178.707 177.300 -0.113 0.000 1.146 87 P CA 0.351 63.371 63.100 -0.132 0.000 0.808 87 P CB 0.311 31.949 31.700 -0.103 0.000 0.779 88 I N -1.801 118.668 120.570 -0.169 0.000 2.614 88 I HA -0.161 4.009 4.170 -0.000 0.000 0.258 88 I C 1.791 177.779 176.117 -0.216 0.000 1.189 88 I CA 0.894 62.037 61.300 -0.262 0.000 1.462 88 I CB -0.246 37.532 38.000 -0.369 0.000 1.092 88 I HN -0.124 nan 8.210 nan 0.000 0.442 89 W N 1.201 122.368 121.300 -0.223 0.000 2.363 89 W HA -0.176 4.484 4.660 -0.000 0.000 0.296 89 W C 2.292 178.809 176.519 -0.003 0.000 1.212 89 W CA 0.576 57.884 57.345 -0.062 0.000 1.260 89 W CB -1.201 28.264 29.460 0.008 0.000 1.131 89 W HN 0.221 nan 8.180 nan 0.000 0.530 90 D N -0.344 120.175 120.400 0.198 0.000 2.149 90 D HA -0.112 4.528 4.640 -0.000 0.000 0.201 90 D C 2.337 178.697 176.300 0.100 0.000 0.972 90 D CA 1.243 55.319 54.000 0.128 0.000 0.835 90 D CB -0.574 40.271 40.800 0.074 0.000 0.966 90 D HN -0.012 nan 8.370 nan 0.000 0.476 91 V N 1.253 121.195 119.914 0.047 0.000 2.255 91 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 91 V C 2.284 178.485 176.094 0.179 0.000 1.051 91 V CA 1.430 63.762 62.300 0.055 0.000 1.018 91 V CB -0.659 31.145 31.823 -0.032 0.000 0.641 91 V HN 0.118 nan 8.190 nan 0.000 0.445 92 Y N 0.706 121.069 120.300 0.105 0.000 2.128 92 Y HA -0.208 4.342 4.550 -0.000 0.000 0.284 92 Y C 2.605 178.546 175.900 0.068 0.000 1.154 92 Y CA 0.916 59.064 58.100 0.080 0.000 1.149 92 Y CB -1.567 36.936 38.460 0.073 0.000 0.976 92 Y HN 0.218 nan 8.280 nan 0.000 0.505 93 A N 0.179 123.144 122.820 0.242 0.000 1.917 93 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 93 A C 2.699 180.357 177.584 0.123 0.000 1.182 93 A CA 2.079 54.206 52.037 0.151 0.000 0.633 93 A CB -1.469 17.608 19.000 0.129 0.000 0.819 93 A HN 0.473 nan 8.150 nan 0.000 0.448 94 G N -0.358 108.514 108.800 0.120 0.000 2.418 94 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.217 94 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.217 94 G C 1.559 176.520 174.900 0.102 0.000 1.158 94 G CA 1.034 46.190 45.100 0.093 0.000 0.771 94 G HN 0.443 nan 8.290 nan 0.000 0.545 95 L N 0.009 121.313 121.223 0.135 0.000 2.093 95 L HA 0.017 4.357 4.340 -0.000 0.000 0.208 95 L C 2.835 179.811 176.870 0.175 0.000 1.085 95 L CA 0.585 55.515 54.840 0.150 0.000 0.755 95 L CB -0.321 41.836 42.059 0.164 0.000 0.904 95 L HN 0.197 nan 8.230 nan 0.000 0.435 96 I N -0.143 120.514 120.570 0.145 0.000 2.252 96 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 96 I C 2.619 178.816 176.117 0.133 0.000 1.102 96 I CA 1.049 62.431 61.300 0.137 0.000 1.385 96 I CB -0.203 37.853 38.000 0.092 0.000 1.064 96 I HN 0.152 nan 8.210 nan 0.000 0.414 97 K N 1.505 121.963 120.400 0.096 0.000 2.160 97 K HA -0.227 4.093 4.320 -0.000 0.000 0.206 97 K C 1.809 178.430 176.600 0.035 0.000 1.047 97 K CA 1.584 57.909 56.287 0.063 0.000 0.930 97 K CB -0.150 32.381 32.500 0.051 0.000 0.720 97 K HN 0.332 nan 8.250 nan 0.000 0.450 98 E N -1.128 119.084 120.200 0.019 0.000 2.209 98 E HA -0.189 4.161 4.350 -0.000 0.000 0.196 98 E C 1.482 177.931 176.600 -0.252 0.000 0.993 98 E CA 1.137 57.469 56.400 -0.114 0.000 0.819 98 E CB -0.044 29.566 29.700 -0.149 0.000 0.745 98 E HN 0.524 nan 8.360 nan 0.000 0.477 99 H N -1.635 117.458 119.070 0.039 0.000 2.855 99 H HA 0.175 4.731 4.556 -0.000 0.000 0.259 99 H C 0.107 175.458 175.328 0.039 0.000 0.972 99 H CA 0.257 56.330 56.048 0.040 0.000 1.213 99 H CB 1.143 30.936 29.762 0.051 0.000 1.451 99 H HN -0.002 nan 8.280 nan 0.000 0.484 100 D N 0.106 120.591 120.400 0.143 0.000 2.863 100 D HA 0.160 4.800 4.640 -0.000 0.000 0.245 100 D C 0.843 177.180 176.300 0.062 0.000 1.211 100 D CA 0.192 54.252 54.000 0.099 0.000 0.888 100 D CB 1.859 42.722 40.800 0.105 0.000 1.483 100 D HN 0.335 nan 8.370 nan 0.000 0.533 101 E N 3.121 123.345 120.200 0.041 0.000 2.204 101 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 101 E C 1.738 178.355 176.600 0.027 0.000 0.990 101 E CA 1.253 57.669 56.400 0.026 0.000 0.821 101 E CB -0.468 29.240 29.700 0.013 0.000 0.750 101 E HN 0.558 nan 8.360 nan 0.000 0.477 102 R N -0.809 119.710 120.500 0.032 0.000 2.152 102 R HA 0.119 4.459 4.340 -0.000 0.000 0.232 102 R C 2.197 178.518 176.300 0.035 0.000 1.117 102 R CA 0.470 56.588 56.100 0.029 0.000 0.981 102 R CB -0.621 29.697 30.300 0.030 0.000 0.870 102 R HN 0.546 nan 8.270 nan 0.000 0.451 103 G N 0.750 109.577 108.800 0.046 0.000 2.698 103 G HA2 -0.476 3.484 3.960 -0.000 0.000 0.337 103 G HA3 -0.476 3.484 3.960 -0.000 0.000 0.337 103 G C 1.068 175.999 174.900 0.051 0.000 1.286 103 G CA 1.000 46.132 45.100 0.053 0.000 1.000 103 G HN 0.438 nan 8.290 nan 0.000 0.547 104 A N -0.832 122.020 122.820 0.052 0.000 2.024 104 A HA -0.017 4.303 4.320 -0.000 0.000 0.220 104 A C 1.956 179.557 177.584 0.028 0.000 1.164 104 A CA 2.503 54.569 52.037 0.049 0.000 0.643 104 A CB -0.508 18.527 19.000 0.059 0.000 0.806 104 A HN 0.625 nan 8.150 nan 0.000 0.451 105 D N -0.065 120.350 120.400 0.027 0.000 2.350 105 D HA 0.042 4.682 4.640 -0.000 0.000 0.216 105 D C 1.763 178.071 176.300 0.014 0.000 0.968 105 D CA 1.097 55.108 54.000 0.018 0.000 0.894 105 D CB -0.174 40.636 40.800 0.018 0.000 0.909 105 D HN 0.492 nan 8.370 nan 0.000 0.520 106 A N 0.195 123.026 122.820 0.020 0.000 2.238 106 A HA 0.118 4.438 4.320 -0.000 0.000 0.208 106 A C 1.013 178.599 177.584 0.004 0.000 1.177 106 A CA -0.040 52.009 52.037 0.020 0.000 0.804 106 A CB -0.093 18.927 19.000 0.035 0.000 0.823 106 A HN 0.125 nan 8.150 nan 0.000 0.482 107 I N 0.375 120.938 120.570 -0.011 0.000 2.330 107 I HA 0.471 4.641 4.170 -0.000 0.000 0.289 107 I C 0.843 176.921 176.117 -0.065 0.000 1.001 107 I CA -0.545 60.727 61.300 -0.047 0.000 1.193 107 I CB 1.419 39.378 38.000 -0.068 0.000 1.345 107 I HN 0.157 nan 8.210 nan 0.000 0.461 108 G N 3.988 112.751 108.800 -0.062 0.000 2.795 108 G HA2 0.780 4.740 3.960 -0.000 0.000 0.267 108 G HA3 0.780 4.740 3.960 -0.000 0.000 0.267 108 G C -0.734 174.115 174.900 -0.086 0.000 1.362 108 G CA -0.411 44.653 45.100 -0.061 0.000 1.048 108 G HN 0.645 nan 8.290 nan 0.000 0.547 109 S N -1.837 113.832 115.700 -0.051 0.000 2.596 109 S HA 0.746 5.216 4.470 -0.000 0.000 0.270 109 S C -1.384 173.236 174.600 0.033 0.000 1.155 109 S CA -0.796 57.384 58.200 -0.035 0.000 0.827 109 S CB 1.661 64.794 63.200 -0.113 0.000 1.130 109 S HN 0.604 nan 8.310 nan 0.000 0.467 110 L N 1.245 122.528 121.223 0.100 0.000 2.445 110 L HA 0.554 4.894 4.340 -0.000 0.000 0.262 110 L C -0.206 176.722 176.870 0.096 0.000 0.974 110 L CA -0.717 54.198 54.840 0.124 0.000 0.822 110 L CB 2.023 44.201 42.059 0.198 0.000 1.339 110 L HN 0.844 nan 8.230 nan 0.000 0.409 111 E N 3.034 123.274 120.200 0.067 0.000 2.437 111 E HA -0.062 4.288 4.350 -0.000 0.000 0.263 111 E C 0.915 177.522 176.600 0.011 0.000 1.030 111 E CA 0.219 56.644 56.400 0.041 0.000 0.934 111 E CB 1.014 30.760 29.700 0.076 0.000 0.943 111 E HN 0.601 nan 8.360 nan 0.000 0.444 112 R N 3.125 123.558 120.500 -0.112 0.000 2.133 112 R HA -0.237 4.103 4.340 -0.000 0.000 0.245 112 R C 2.010 177.998 176.300 -0.520 0.000 1.137 112 R CA 2.478 58.332 56.100 -0.410 0.000 0.947 112 R CB -0.373 29.603 30.300 -0.540 0.000 0.865 112 R HN 0.596 nan 8.270 nan 0.000 0.437 113 F N 0.085 120.002 119.950 -0.056 0.000 2.259 113 F HA 0.045 4.572 4.527 -0.000 0.000 0.298 113 F C 2.553 178.429 175.800 0.127 0.000 1.088 113 F CA 0.834 58.880 58.000 0.078 0.000 1.358 113 F CB -0.374 38.703 39.000 0.128 0.000 1.040 113 F HN 0.208 nan 8.300 nan 0.000 0.505 114 A N -0.175 122.785 122.820 0.234 0.000 1.933 114 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 114 A C 2.074 179.760 177.584 0.169 0.000 1.175 114 A CA 1.292 53.435 52.037 0.176 0.000 0.628 114 A CB -1.311 17.767 19.000 0.130 0.000 0.814 114 A HN 0.427 nan 8.150 nan 0.000 0.444 115 F N -0.751 119.194 119.950 -0.009 0.000 2.134 115 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 115 F C 2.145 178.020 175.800 0.125 0.000 1.097 115 F CA 1.728 59.727 58.000 -0.001 0.000 1.264 115 F CB -0.224 38.719 39.000 -0.094 0.000 1.001 115 F HN 0.301 nan 8.300 nan 0.000 0.479 116 Y N 1.048 121.577 120.300 0.381 0.000 2.128 116 Y HA -0.222 4.328 4.550 -0.000 0.000 0.284 116 Y C 2.517 178.507 175.900 0.150 0.000 1.154 116 Y CA 1.359 59.620 58.100 0.268 0.000 1.149 116 Y CB -1.212 37.344 38.460 0.159 0.000 0.976 116 Y HN 0.092 nan 8.280 nan 0.000 0.505 117 E N -0.187 120.189 120.200 0.295 0.000 2.085 117 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 117 E C 2.178 178.831 176.600 0.088 0.000 0.994 117 E CA 1.371 57.872 56.400 0.169 0.000 0.801 117 E CB -0.324 29.464 29.700 0.146 0.000 0.743 117 E HN 0.448 nan 8.360 nan 0.000 0.453 118 Q N 0.581 120.399 119.800 0.030 0.000 2.079 118 Q HA 0.018 4.358 4.340 -0.000 0.000 0.200 118 Q C 1.955 177.910 176.000 -0.075 0.000 0.974 118 Q CA 1.717 57.486 55.803 -0.057 0.000 0.840 118 Q CB -0.421 28.229 28.738 -0.146 0.000 0.898 118 Q HN 0.211 nan 8.270 nan 0.000 0.430 119 A N 0.491 123.264 122.820 -0.078 0.000 1.978 119 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 119 A C 1.893 179.529 177.584 0.086 0.000 1.170 119 A CA 1.626 53.666 52.037 0.004 0.000 0.636 119 A CB -0.457 18.682 19.000 0.232 0.000 0.810 119 A HN 0.386 nan 8.150 nan 0.000 0.448 120 K N -0.282 120.179 120.400 0.101 0.000 2.360 120 K HA -0.075 4.245 4.320 -0.000 0.000 0.201 120 K C 0.766 177.395 176.600 0.048 0.000 1.046 120 K CA 1.060 57.394 56.287 0.078 0.000 0.945 120 K CB -0.076 32.468 32.500 0.074 0.000 0.750 120 K HN 0.389 nan 8.250 nan 0.000 0.464 121 N N 0.272 118.993 118.700 0.034 0.000 2.299 121 N HA 0.050 4.790 4.740 -0.000 0.000 0.187 121 N C -0.087 175.446 175.510 0.038 0.000 1.099 121 N CA 0.094 53.161 53.050 0.029 0.000 0.867 121 N CB 0.404 38.900 38.487 0.015 0.000 0.974 121 N HN 0.077 nan 8.380 nan 0.000 0.477 122 A N 0.149 122.989 122.820 0.033 0.000 2.445 122 A HA 0.017 4.337 4.320 -0.000 0.000 0.242 122 A C 0.960 178.601 177.584 0.095 0.000 1.075 122 A CA -0.254 51.814 52.037 0.051 0.000 0.777 122 A CB 0.197 19.206 19.000 0.016 0.000 1.013 122 A HN 0.313 nan 8.150 nan 0.000 0.493 123 Y N 0.978 121.279 120.300 0.001 0.000 2.293 123 Y HA 0.057 4.607 4.550 -0.000 0.000 0.291 123 Y C 0.915 176.819 175.900 0.007 0.000 1.137 123 Y CA 1.173 59.278 58.100 0.008 0.000 1.202 123 Y CB 0.039 38.509 38.460 0.017 0.000 0.990 123 Y HN 0.762 nan 8.280 nan 0.000 0.537 124 C N 0.501 119.807 119.300 0.010 0.000 2.782 124 C HA 0.692 5.152 4.460 -0.000 0.000 0.328 124 C C -1.395 173.577 174.990 -0.030 0.000 1.145 124 C CA -0.914 58.067 59.018 -0.062 0.000 1.358 124 C CB 0.611 28.355 27.740 0.007 0.000 1.841 124 C HN -0.095 nan 8.230 nan 0.000 0.477 125 V N 6.783 126.677 119.914 -0.033 0.000 2.444 125 V HA 0.474 4.594 4.120 -0.000 0.000 0.294 125 V C -0.135 175.948 176.094 -0.019 0.000 1.022 125 V CA -0.260 62.030 62.300 -0.017 0.000 0.850 125 V CB 1.571 33.422 31.823 0.046 0.000 0.992 125 V HN 0.755 nan 8.190 nan 0.000 0.426 126 I N 4.224 124.769 120.570 -0.042 0.000 2.304 126 I HA 0.507 4.677 4.170 -0.000 0.000 0.291 126 I C 0.716 176.830 176.117 -0.005 0.000 1.018 126 I CA -0.286 60.998 61.300 -0.027 0.000 1.260 126 I CB 1.498 39.466 38.000 -0.053 0.000 1.390 126 I HN 0.684 nan 8.210 nan 0.000 0.475 127 A N 5.883 128.721 122.820 0.029 0.000 2.527 127 A HA 0.451 4.771 4.320 -0.000 0.000 0.313 127 A C 0.543 178.162 177.584 0.058 0.000 1.410 127 A CA -0.380 51.692 52.037 0.058 0.000 1.060 127 A CB -0.119 18.924 19.000 0.071 0.000 1.137 127 A HN 0.765 nan 8.150 nan 0.000 0.542 128 S N 1.768 117.502 115.700 0.056 0.000 2.661 128 S HA 0.557 5.027 4.470 -0.000 0.000 0.265 128 S C 0.898 175.537 174.600 0.064 0.000 1.225 128 S CA 0.083 58.326 58.200 0.071 0.000 0.986 128 S CB 1.286 64.531 63.200 0.075 0.000 1.008 128 S HN 1.046 nan 8.310 nan 0.000 0.565 129 G N -0.497 108.337 108.800 0.056 0.000 3.605 129 G HA2 0.231 4.191 3.960 -0.000 0.000 0.277 129 G HA3 0.231 4.191 3.960 -0.000 0.000 0.277 129 G C 0.010 174.932 174.900 0.036 0.000 1.093 129 G CA -0.361 44.759 45.100 0.034 0.000 0.821 129 G HN 0.731 nan 8.290 nan 0.000 0.532 130 E N 1.225 121.457 120.200 0.054 0.000 2.480 130 E HA 0.129 4.479 4.350 -0.000 0.000 0.258 130 E C 1.461 178.076 176.600 0.025 0.000 0.984 130 E CA 0.382 56.812 56.400 0.049 0.000 0.930 130 E CB 0.774 30.521 29.700 0.079 0.000 0.936 130 E HN 0.191 nan 8.360 nan 0.000 0.466 131 S N 3.014 118.716 115.700 0.003 0.000 2.523 131 S HA 0.365 4.835 4.470 -0.000 0.000 0.217 131 S C 0.844 175.416 174.600 -0.047 0.000 0.996 131 S CA -0.044 58.143 58.200 -0.020 0.000 0.921 131 S CB 0.280 63.467 63.200 -0.023 0.000 0.829 131 S HN 0.571 nan 8.310 nan 0.000 0.495 132 A N 2.225 125.019 122.820 -0.043 0.000 2.492 132 A HA 0.338 4.658 4.320 -0.000 0.000 0.236 132 A C 0.426 177.948 177.584 -0.104 0.000 1.078 132 A CA -0.141 51.851 52.037 -0.074 0.000 0.773 132 A CB 0.048 19.001 19.000 -0.077 0.000 1.023 132 A HN 0.407 nan 8.150 nan 0.000 0.504 133 Q N 0.331 120.042 119.800 -0.148 0.000 2.289 133 Q HA 0.138 4.478 4.340 -0.000 0.000 0.273 133 Q C -0.951 174.994 176.000 -0.093 0.000 1.029 133 Q CA 0.600 56.261 55.803 -0.236 0.000 0.896 133 Q CB -0.070 28.542 28.738 -0.210 0.000 1.182 133 Q HN 0.559 nan 8.270 nan 0.000 0.385 134 Y N -0.601 119.718 120.300 0.032 0.000 3.027 134 Y HA -0.308 4.242 4.550 -0.000 0.000 0.195 134 Y C 0.873 176.961 175.900 0.313 0.000 1.381 134 Y CA 0.679 58.885 58.100 0.178 0.000 1.015 134 Y CB -2.038 36.620 38.460 0.330 0.000 1.329 134 Y HN 0.722 nan 8.280 nan 0.000 0.462 135 A N -0.507 122.458 122.820 0.242 0.000 2.267 135 A HA 0.147 4.467 4.320 -0.000 0.000 0.213 135 A C 0.888 178.650 177.584 0.297 0.000 1.192 135 A CA -0.015 52.194 52.037 0.286 0.000 0.851 135 A CB -0.114 18.981 19.000 0.157 0.000 0.881 135 A HN 0.627 nan 8.150 nan 0.000 0.494 136 N N -0.203 118.570 118.700 0.122 0.000 2.454 136 N HA 0.377 5.117 4.740 -0.000 0.000 0.254 136 N C -0.909 174.673 175.510 0.121 0.000 1.228 136 N CA 0.278 53.334 53.050 0.011 0.000 0.900 136 N CB 0.801 39.154 38.487 -0.224 0.000 1.089 136 N HN 0.270 nan 8.380 nan 0.000 0.449 137 L N 3.015 124.302 121.223 0.106 0.000 2.516 137 L HA 0.509 4.849 4.340 -0.000 0.000 0.267 137 L C -1.491 175.366 176.870 -0.022 0.000 0.957 137 L CA -0.357 54.501 54.840 0.030 0.000 0.860 137 L CB 1.355 43.244 42.059 -0.283 0.000 1.265 137 L HN 0.497 nan 8.230 nan 0.000 0.403 138 I N 5.508 126.063 120.570 -0.025 0.000 2.385 138 I HA 0.425 4.595 4.170 -0.000 0.000 0.294 138 I C -0.641 175.410 176.117 -0.110 0.000 0.988 138 I CA -0.533 60.684 61.300 -0.139 0.000 1.265 138 I CB 1.260 39.105 38.000 -0.259 0.000 1.388 138 I HN 0.428 nan 8.210 nan 0.000 0.480 139 L N 5.931 127.090 121.223 -0.107 0.000 2.365 139 L HA 0.509 4.849 4.340 -0.000 0.000 0.273 139 L C -0.479 176.462 176.870 0.120 0.000 1.000 139 L CA -0.607 54.213 54.840 -0.034 0.000 0.819 139 L CB 1.945 43.892 42.059 -0.188 0.000 1.284 139 L HN 0.583 nan 8.230 nan 0.000 0.418 140 Q N 3.148 123.061 119.800 0.189 0.000 2.322 140 Q HA 0.306 4.646 4.340 -0.000 0.000 0.265 140 Q C -0.883 175.229 176.000 0.187 0.000 0.985 140 Q CA -0.750 55.163 55.803 0.183 0.000 0.849 140 Q CB 2.119 30.902 28.738 0.075 0.000 1.274 140 Q HN 0.424 nan 8.270 nan 0.000 0.449 141 K N 2.277 122.708 120.400 0.051 0.000 2.298 141 K HA 0.363 4.683 4.320 -0.000 0.000 0.280 141 K C -0.043 176.446 176.600 -0.186 0.000 1.032 141 K CA 0.021 56.048 56.287 -0.433 0.000 0.958 141 K CB 0.675 32.792 32.500 -0.639 0.000 0.978 141 K HN 0.785 nan 8.250 nan 0.000 0.472 142 G N 1.857 110.498 108.800 -0.264 0.000 2.574 142 G HA2 0.329 4.289 3.960 -0.000 0.000 0.248 142 G HA3 0.329 4.289 3.960 -0.000 0.000 0.248 142 G C -0.818 173.828 174.900 -0.424 0.000 1.422 142 G CA -0.686 44.304 45.100 -0.184 0.000 1.051 142 G HN 0.471 nan 8.290 nan 0.000 0.560 143 V N -0.567 118.987 119.914 -0.600 0.000 2.617 143 V HA 0.394 4.514 4.120 -0.000 0.000 0.298 143 V C -0.067 175.635 176.094 -0.654 0.000 1.048 143 V CA -0.534 61.274 62.300 -0.820 0.000 0.964 143 V CB 1.753 32.832 31.823 -1.240 0.000 1.004 143 V HN 0.358 nan 8.190 nan 0.000 0.466 144 V N 4.870 124.470 119.914 -0.523 0.000 2.333 144 V HA 0.389 4.509 4.120 -0.000 0.000 0.274 144 V C -0.147 175.741 176.094 -0.342 0.000 1.028 144 V CA -0.313 61.794 62.300 -0.322 0.000 0.851 144 V CB 0.556 32.265 31.823 -0.190 0.000 1.000 144 V HN 0.591 nan 8.190 nan 0.000 0.456 145 F N 0.000 119.914 119.950 -0.061 0.000 2.286 145 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 145 F CA 0.000 57.975 58.000 -0.042 0.000 1.383 145 F CB 0.000 38.983 39.000 -0.029 0.000 1.145 145 F HN 0.000 nan 8.300 nan 0.000 0.574