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 3i22_1_J DATA FIRST_RESID 1 DATA SEQUENCE MKTFTAKPET VKRDWYVVDA TGKTLGRLAT ELARRLRGKH KAEYTPHVDT DATA SEQUENCE GDYIIVLNAD KVAVTGNKRT DKVYYHHTGH IGGIKQATFE EMIARRPERV DATA SEQUENCE IEIAVKGMLP KGPLGRAMFR KLKVYAGNEH NHAAQQPQVL DI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.319 176.300 0.032 0.000 1.140 1 M CA 0.000 55.316 55.300 0.027 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 K N 1.717 122.135 120.400 0.030 0.000 2.367 2 K HA 0.503 4.823 4.320 0.000 0.000 0.263 2 K C -0.410 176.210 176.600 0.034 0.000 1.000 2 K CA -0.455 55.847 56.287 0.026 0.000 0.891 2 K CB 1.368 33.874 32.500 0.011 0.000 1.117 2 K HN 0.646 nan 8.250 nan 0.000 0.443 3 T N -0.013 114.572 114.554 0.052 0.000 2.788 3 T HA 0.192 4.542 4.350 0.000 0.000 0.287 3 T C 0.353 174.995 174.700 -0.096 0.000 1.007 3 T CA -0.697 61.444 62.100 0.069 0.000 1.005 3 T CB 0.541 69.553 68.868 0.240 0.000 1.012 3 T HN 0.372 nan 8.240 nan 0.000 0.530 4 F N 0.241 119.941 119.950 -0.418 0.000 2.299 4 F HA 0.459 4.986 4.527 0.000 0.000 0.293 4 F C 0.818 175.798 175.800 -1.368 0.000 1.252 4 F CA 0.288 57.903 58.000 -0.641 0.000 1.160 4 F CB 0.876 39.632 39.000 -0.406 0.000 1.405 4 F HN 0.765 nan 8.300 nan 0.000 0.517 5 T N 1.884 115.341 114.554 -1.829 0.000 4.445 5 T HA 0.391 4.742 4.350 0.000 0.000 0.365 5 T C -1.304 172.888 174.700 -0.846 0.000 0.885 5 T CA -0.332 61.130 62.100 -1.064 0.000 0.987 5 T CB -0.457 68.101 68.868 -0.517 0.000 1.150 5 T HN 0.954 nan 8.240 nan 0.000 0.464 6 A N 5.901 128.531 122.820 -0.316 0.000 2.618 6 A HA 0.411 4.731 4.320 0.000 0.000 0.293 6 A C 0.839 178.373 177.584 -0.083 0.000 1.413 6 A CA 0.034 52.004 52.037 -0.111 0.000 1.074 6 A CB -0.202 18.860 19.000 0.104 0.000 1.087 6 A HN 0.645 nan 8.150 nan 0.000 0.553 7 K N 3.886 124.201 120.400 -0.141 0.000 2.527 7 K HA 0.014 4.334 4.320 0.000 0.000 0.278 7 K C -1.546 175.045 176.600 -0.015 0.000 0.981 7 K CA -1.494 54.748 56.287 -0.074 0.000 1.009 7 K CB 0.335 32.790 32.500 -0.075 0.000 0.895 7 K HN 0.447 nan 8.250 nan 0.000 0.493 8 P HA -0.145 nan 4.420 nan 0.000 0.220 8 P C 1.058 178.373 177.300 0.025 0.000 1.152 8 P CA 1.211 64.322 63.100 0.017 0.000 0.812 8 P CB 0.418 32.129 31.700 0.019 0.000 0.792 9 E N 0.107 120.318 120.200 0.019 0.000 2.076 9 E HA -0.039 4.311 4.350 0.000 0.000 0.190 9 E C 0.139 176.759 176.600 0.033 0.000 0.979 9 E CA 0.837 57.253 56.400 0.027 0.000 0.807 9 E CB -0.143 29.568 29.700 0.019 0.000 0.761 9 E HN 0.049 nan 8.360 nan 0.000 0.454 10 T N 2.885 117.453 114.554 0.024 0.000 2.997 10 T HA 0.275 4.625 4.350 0.000 0.000 0.311 10 T C -0.152 174.575 174.700 0.046 0.000 1.079 10 T CA -0.343 61.778 62.100 0.036 0.000 0.982 10 T CB 0.544 69.430 68.868 0.030 0.000 1.032 10 T HN 0.141 nan 8.240 nan 0.000 0.581 11 V N 0.846 120.793 119.914 0.055 0.000 3.165 11 V HA 0.723 4.843 4.120 0.000 0.000 0.307 11 V C 0.086 176.220 176.094 0.066 0.000 1.281 11 V CA -0.979 61.355 62.300 0.057 0.000 1.056 11 V CB 2.007 33.855 31.823 0.042 0.000 1.178 11 V HN 0.271 nan 8.190 nan 0.000 0.475 12 K N -0.681 119.754 120.400 0.059 0.000 2.557 12 K HA 0.446 4.766 4.320 0.000 0.000 0.246 12 K C -0.267 176.383 176.600 0.084 0.000 1.206 12 K CA -0.143 56.187 56.287 0.071 0.000 0.820 12 K CB -0.311 32.228 32.500 0.066 0.000 1.588 12 K HN 0.724 nan 8.250 nan 0.000 0.409 13 R N 2.209 122.738 120.500 0.049 0.000 1.756 13 R HA -0.095 4.245 4.340 0.000 0.000 0.379 13 R C -0.943 175.418 176.300 0.103 0.000 1.251 13 R CA 0.532 56.644 56.100 0.019 0.000 1.119 13 R CB -1.029 29.253 30.300 -0.030 0.000 3.262 13 R HN 0.481 nan 8.270 nan 0.000 0.487 14 D N 0.781 121.222 120.400 0.069 0.000 2.592 14 D HA 0.449 5.089 4.640 0.000 0.000 0.259 14 D C -0.239 175.987 176.300 -0.124 0.000 1.144 14 D CA -0.317 53.711 54.000 0.046 0.000 1.080 14 D CB 0.810 41.590 40.800 -0.034 0.000 1.225 14 D HN 0.233 nan 8.370 nan 0.000 0.619 15 W N 0.199 121.350 121.300 -0.247 0.000 2.739 15 W HA 0.407 5.067 4.660 0.000 0.000 0.331 15 W C -0.889 175.373 176.519 -0.429 0.000 1.049 15 W CA -0.494 56.753 57.345 -0.164 0.000 1.234 15 W CB 1.010 30.426 29.460 -0.074 0.000 1.404 15 W HN 0.206 nan 8.180 nan 0.000 0.477 16 Y N 1.202 121.630 120.300 0.214 0.000 2.576 16 Y HA 0.740 5.290 4.550 0.000 0.000 0.346 16 Y C -0.305 175.636 175.900 0.069 0.000 1.018 16 Y CA -1.419 56.743 58.100 0.103 0.000 1.050 16 Y CB 1.649 40.123 38.460 0.023 0.000 1.280 16 Y HN -0.037 nan 8.280 nan 0.000 0.474 17 V N 2.040 122.063 119.914 0.182 0.000 2.769 17 V HA 0.718 4.838 4.120 0.000 0.000 0.312 17 V C -1.242 174.893 176.094 0.069 0.000 1.061 17 V CA -0.869 61.466 62.300 0.057 0.000 0.931 17 V CB 2.079 33.869 31.823 -0.055 0.000 1.010 17 V HN 0.521 nan 8.190 nan 0.000 0.433 18 V N 3.177 123.118 119.914 0.046 0.000 2.653 18 V HA 0.458 4.578 4.120 0.000 0.000 0.298 18 V C -1.141 174.974 176.094 0.035 0.000 1.097 18 V CA -0.481 61.839 62.300 0.032 0.000 0.908 18 V CB 1.883 33.714 31.823 0.013 0.000 1.024 18 V HN 1.001 nan 8.190 nan 0.000 0.435 19 D N 5.825 126.243 120.400 0.031 0.000 2.338 19 D HA 0.555 5.195 4.640 0.000 0.000 0.255 19 D C 0.582 176.902 176.300 0.032 0.000 1.237 19 D CA 0.693 54.715 54.000 0.036 0.000 0.883 19 D CB 1.519 42.337 40.800 0.031 0.000 1.087 19 D HN 0.876 nan 8.370 nan 0.000 0.485 20 A N 3.518 126.362 122.820 0.040 0.000 3.293 20 A HA 0.245 4.565 4.320 0.000 0.000 0.282 20 A C 1.188 178.799 177.584 0.045 0.000 1.394 20 A CA -0.451 51.609 52.037 0.038 0.000 1.118 20 A CB 0.011 19.036 19.000 0.042 0.000 1.133 20 A HN 0.600 nan 8.150 nan 0.000 0.627 21 T N -0.332 114.246 114.554 0.039 0.000 2.837 21 T HA 0.051 4.401 4.350 0.000 0.000 0.242 21 T C 2.169 176.893 174.700 0.040 0.000 1.044 21 T CA 1.294 63.419 62.100 0.041 0.000 1.202 21 T CB -0.509 68.380 68.868 0.035 0.000 0.905 21 T HN 0.524 nan 8.240 nan 0.000 0.413 22 G N 2.601 111.419 108.800 0.029 0.000 2.432 22 G HA2 -0.111 3.849 3.960 0.000 0.000 0.219 22 G HA3 -0.111 3.849 3.960 0.000 0.000 0.219 22 G C 0.556 175.469 174.900 0.022 0.000 1.135 22 G CA 0.320 45.434 45.100 0.023 0.000 0.767 22 G HN 0.290 nan 8.290 nan 0.000 0.550 23 K N 0.996 121.409 120.400 0.022 0.000 2.578 23 K HA -0.037 4.283 4.320 0.000 0.000 0.279 23 K C 1.220 177.835 176.600 0.024 0.000 0.983 23 K CA 0.593 56.890 56.287 0.018 0.000 1.078 23 K CB 0.161 32.672 32.500 0.019 0.000 0.852 23 K HN 0.096 nan 8.250 nan 0.000 0.490 24 T N 2.186 116.748 114.554 0.014 0.000 3.113 24 T HA 0.001 4.351 4.350 0.000 0.000 0.256 24 T C 0.624 175.335 174.700 0.019 0.000 1.131 24 T CA -0.292 61.814 62.100 0.009 0.000 1.074 24 T CB -0.291 68.574 68.868 -0.005 0.000 0.944 24 T HN 0.612 nan 8.240 nan 0.000 0.516 25 L N -0.027 121.217 121.223 0.034 0.000 0.626 25 L HA -0.223 4.117 4.340 0.000 0.000 0.357 25 L C 0.717 177.608 176.870 0.035 0.000 1.004 25 L CA 1.337 56.211 54.840 0.057 0.000 1.223 25 L CB -1.465 40.660 42.059 0.110 0.000 0.120 25 L HN 0.650 nan 8.230 nan 0.000 0.114 26 G N 4.280 113.104 108.800 0.039 0.000 2.674 26 G HA2 -0.389 3.571 3.960 0.000 0.000 0.236 26 G HA3 -0.389 3.571 3.960 0.000 0.000 0.236 26 G C 1.047 175.948 174.900 0.002 0.000 1.178 26 G CA 0.702 45.814 45.100 0.020 0.000 0.721 26 G HN 0.917 nan 8.290 nan 0.000 0.515 27 R N -0.094 120.404 120.500 -0.002 0.000 2.200 27 R HA 0.283 4.623 4.340 0.000 0.000 0.208 27 R C 2.540 178.831 176.300 -0.014 0.000 1.033 27 R CA 1.217 57.310 56.100 -0.011 0.000 1.000 27 R CB -0.276 30.017 30.300 -0.012 0.000 0.906 27 R HN 0.526 nan 8.270 nan 0.000 0.462 28 L N 0.613 121.832 121.223 -0.006 0.000 2.022 28 L HA 0.070 4.410 4.340 0.000 0.000 0.204 28 L C 2.316 179.172 176.870 -0.023 0.000 1.076 28 L CA 1.777 56.610 54.840 -0.012 0.000 0.749 28 L CB -0.791 41.270 42.059 0.004 0.000 0.903 28 L HN 0.071 nan 8.230 nan 0.000 0.439 29 A N -1.421 121.392 122.820 -0.011 0.000 1.958 29 A HA -0.333 3.987 4.320 0.000 0.000 0.221 29 A C 2.419 179.981 177.584 -0.035 0.000 1.178 29 A CA 2.683 54.706 52.037 -0.023 0.000 0.642 29 A CB -1.514 17.486 19.000 -0.000 0.000 0.816 29 A HN 0.590 nan 8.150 nan 0.000 0.453 30 T N -1.212 113.326 114.554 -0.026 0.000 2.622 30 T HA -0.199 4.151 4.350 0.000 0.000 0.266 30 T C 1.859 176.534 174.700 -0.042 0.000 1.047 30 T CA 2.054 64.136 62.100 -0.030 0.000 1.159 30 T CB -0.270 68.584 68.868 -0.024 0.000 0.863 30 T HN 0.530 nan 8.240 nan 0.000 0.422 31 E N 0.031 120.202 120.200 -0.047 0.000 2.418 31 E HA 0.097 4.447 4.350 0.000 0.000 0.197 31 E C 1.948 178.498 176.600 -0.083 0.000 1.026 31 E CA 0.473 56.834 56.400 -0.064 0.000 0.862 31 E CB -0.352 29.307 29.700 -0.069 0.000 0.799 31 E HN 0.573 nan 8.360 nan 0.000 0.518 32 L N -0.893 120.284 121.223 -0.077 0.000 2.130 32 L HA 0.093 4.433 4.340 0.000 0.000 0.200 32 L C 2.363 179.178 176.870 -0.092 0.000 1.075 32 L CA 0.820 55.603 54.840 -0.094 0.000 0.768 32 L CB -0.556 41.447 42.059 -0.094 0.000 0.933 32 L HN 0.150 nan 8.230 nan 0.000 0.451 33 A N 0.016 122.787 122.820 -0.081 0.000 1.986 33 A HA -0.220 4.100 4.320 0.000 0.000 0.220 33 A C 2.372 179.922 177.584 -0.056 0.000 1.171 33 A CA 1.433 53.425 52.037 -0.075 0.000 0.640 33 A CB -0.478 18.489 19.000 -0.055 0.000 0.811 33 A HN 0.271 nan 8.150 nan 0.000 0.451 34 R N -0.569 119.906 120.500 -0.042 0.000 2.082 34 R HA -0.106 4.234 4.340 0.000 0.000 0.234 34 R C 2.319 178.637 176.300 0.030 0.000 1.136 34 R CA 1.850 57.942 56.100 -0.014 0.000 0.935 34 R CB -0.472 29.820 30.300 -0.013 0.000 0.842 34 R HN 0.562 nan 8.270 nan 0.000 0.430 35 R N 0.280 120.796 120.500 0.026 0.000 2.153 35 R HA 0.045 4.385 4.340 0.000 0.000 0.218 35 R C 2.193 178.505 176.300 0.019 0.000 1.072 35 R CA 0.375 56.545 56.100 0.117 0.000 0.990 35 R CB -0.123 30.114 30.300 -0.105 0.000 0.889 35 R HN 0.090 nan 8.270 nan 0.000 0.452 36 L N 0.630 121.811 121.223 -0.070 0.000 2.191 36 L HA -0.127 4.213 4.340 0.000 0.000 0.212 36 L C 2.101 178.898 176.870 -0.121 0.000 1.103 36 L CA 1.650 56.415 54.840 -0.125 0.000 0.769 36 L CB -0.651 41.312 42.059 -0.160 0.000 0.908 36 L HN 0.158 nan 8.230 nan 0.000 0.438 37 R N -0.624 119.823 120.500 -0.089 0.000 2.300 37 R HA 0.091 4.431 4.340 0.000 0.000 0.199 37 R C 0.995 177.217 176.300 -0.129 0.000 0.920 37 R CA 0.627 56.669 56.100 -0.096 0.000 1.046 37 R CB 0.170 30.426 30.300 -0.073 0.000 0.984 37 R HN 0.373 nan 8.270 nan 0.000 0.493 38 G N 2.023 110.730 108.800 -0.155 0.000 2.221 38 G HA2 -0.316 3.644 3.960 0.000 0.000 0.265 38 G HA3 -0.316 3.644 3.960 0.000 0.000 0.265 38 G C 0.396 175.092 174.900 -0.340 0.000 1.041 38 G CA 0.686 45.572 45.100 -0.357 0.000 0.807 38 G HN 0.257 nan 8.290 nan 0.000 0.502 39 K N 0.586 120.893 120.400 -0.155 0.000 2.630 39 K HA 0.158 4.478 4.320 0.000 0.000 0.204 39 K C 1.375 177.957 176.600 -0.030 0.000 1.024 39 K CA 0.931 57.168 56.287 -0.083 0.000 1.157 39 K CB -0.439 32.042 32.500 -0.032 0.000 0.899 39 K HN 0.898 nan 8.250 nan 0.000 0.501 40 H N -3.152 115.888 119.070 -0.050 0.000 3.052 40 H HA 0.420 4.976 4.556 0.000 0.000 0.257 40 H C -0.146 175.165 175.328 -0.029 0.000 1.193 40 H CA -0.766 55.255 56.048 -0.045 0.000 1.072 40 H CB 0.320 30.045 29.762 -0.063 0.000 1.685 40 H HN -0.097 nan 8.280 nan 0.000 0.630 41 K N 0.162 120.441 120.400 -0.201 0.000 2.158 41 K HA 0.721 5.041 4.320 0.000 0.000 0.243 41 K C -0.074 176.496 176.600 -0.050 0.000 1.079 41 K CA -1.002 55.222 56.287 -0.104 0.000 0.920 41 K CB 0.861 33.265 32.500 -0.160 0.000 1.400 41 K HN 0.039 nan 8.250 nan 0.000 0.561 42 A N 2.279 125.080 122.820 -0.031 0.000 3.004 42 A HA -0.049 4.271 4.320 0.000 0.000 0.252 42 A C 0.849 178.484 177.584 0.084 0.000 1.802 42 A CA 0.363 52.393 52.037 -0.011 0.000 1.424 42 A CB -0.872 18.065 19.000 -0.106 0.000 1.005 42 A HN 0.595 nan 8.150 nan 0.000 0.631 43 E N 0.554 120.769 120.200 0.025 0.000 2.520 43 E HA -0.163 4.187 4.350 0.000 0.000 0.201 43 E C -0.366 176.269 176.600 0.057 0.000 1.122 43 E CA -0.313 56.087 56.400 -0.000 0.000 0.896 43 E CB -0.386 29.260 29.700 -0.090 0.000 0.891 43 E HN 0.710 nan 8.360 nan 0.000 0.533 44 Y N 0.954 121.286 120.300 0.053 0.000 2.857 44 Y HA -0.118 4.432 4.550 0.000 0.000 0.373 44 Y C -0.024 175.867 175.900 -0.015 0.000 1.346 44 Y CA 1.417 59.559 58.100 0.070 0.000 1.736 44 Y CB -0.053 38.572 38.460 0.275 0.000 1.236 44 Y HN -0.007 nan 8.280 nan 0.000 0.507 45 T N 6.191 120.639 114.554 -0.178 0.000 5.087 45 T HA 0.055 4.405 4.350 0.000 0.000 0.147 45 T C -2.240 172.181 174.700 -0.464 0.000 0.560 45 T CA -0.346 61.593 62.100 -0.267 0.000 0.606 45 T CB -0.588 68.291 68.868 0.019 0.000 0.800 45 T HN 0.415 nan 8.240 nan 0.000 0.321 46 P HA -0.049 nan 4.420 nan 0.000 0.229 46 P C 1.162 178.283 177.300 -0.298 0.000 1.150 46 P CA 0.960 63.803 63.100 -0.428 0.000 0.765 46 P CB -0.074 31.399 31.700 -0.378 0.000 0.783 47 H N -2.294 116.755 119.070 -0.036 0.000 2.399 47 H HA 0.159 4.715 4.556 0.000 0.000 0.300 47 H C 0.965 176.289 175.328 -0.007 0.000 1.048 47 H CA 0.512 56.552 56.048 -0.014 0.000 1.370 47 H CB -0.529 29.235 29.762 0.003 0.000 1.428 47 H HN -0.026 nan 8.280 nan 0.000 0.534 48 V N 2.714 122.667 119.914 0.065 0.000 3.096 48 V HA 0.141 4.261 4.120 0.000 0.000 0.319 48 V C -0.257 175.825 176.094 -0.021 0.000 1.103 48 V CA -1.080 61.240 62.300 0.034 0.000 1.016 48 V CB 2.264 34.117 31.823 0.051 0.000 1.090 48 V HN 0.289 nan 8.190 nan 0.000 0.449 49 D N -0.007 120.374 120.400 -0.032 0.000 2.274 49 D HA 0.232 4.872 4.640 0.000 0.000 0.239 49 D C 0.519 176.767 176.300 -0.087 0.000 1.104 49 D CA -0.341 53.614 54.000 -0.073 0.000 0.840 49 D CB 1.528 42.274 40.800 -0.090 0.000 1.100 49 D HN 0.655 nan 8.370 nan 0.000 0.477 50 T N -1.005 113.485 114.554 -0.106 0.000 3.174 50 T HA 0.370 4.720 4.350 0.000 0.000 0.269 50 T C 0.998 175.595 174.700 -0.171 0.000 1.017 50 T CA -0.552 61.483 62.100 -0.109 0.000 0.899 50 T CB -0.003 68.818 68.868 -0.078 0.000 1.077 50 T HN 0.455 nan 8.240 nan 0.000 0.552 51 G N 1.054 109.735 108.800 -0.198 0.000 2.569 51 G HA2 0.436 4.396 3.960 0.000 0.000 0.249 51 G HA3 0.436 4.396 3.960 0.000 0.000 0.249 51 G C -0.716 174.043 174.900 -0.236 0.000 1.216 51 G CA -0.559 44.422 45.100 -0.199 0.000 0.845 51 G HN 0.311 nan 8.290 nan 0.000 0.568 52 D N -0.339 119.999 120.400 -0.103 0.000 2.264 52 D HA 0.171 4.811 4.640 0.000 0.000 0.249 52 D C -0.437 175.669 176.300 -0.323 0.000 1.070 52 D CA 0.141 54.075 54.000 -0.111 0.000 0.912 52 D CB 0.953 41.910 40.800 0.262 0.000 1.193 52 D HN 0.314 nan 8.370 nan 0.000 0.427 53 Y N 0.977 120.968 120.300 -0.514 0.000 2.587 53 Y HA 0.206 4.756 4.550 0.000 0.000 0.344 53 Y C 0.544 176.128 175.900 -0.526 0.000 1.061 53 Y CA -0.436 57.167 58.100 -0.829 0.000 1.370 53 Y CB 0.122 37.360 38.460 -2.037 0.000 1.163 53 Y HN 0.201 nan 8.280 nan 0.000 0.527 54 I N 6.331 126.829 120.570 -0.121 0.000 2.465 54 I HA 0.553 4.723 4.170 0.000 0.000 0.291 54 I C -0.893 175.246 176.117 0.036 0.000 1.014 54 I CA -1.366 59.958 61.300 0.040 0.000 1.093 54 I CB 1.200 39.201 38.000 0.001 0.000 1.267 54 I HN 0.479 nan 8.210 nan 0.000 0.431 55 I N 7.685 128.321 120.570 0.110 0.000 2.406 55 I HA 0.688 4.858 4.170 0.000 0.000 0.290 55 I C 0.008 176.187 176.117 0.104 0.000 0.999 55 I CA -0.868 60.505 61.300 0.122 0.000 1.124 55 I CB 1.563 39.690 38.000 0.213 0.000 1.289 55 I HN 0.576 nan 8.210 nan 0.000 0.441 56 V N 4.665 124.633 119.914 0.090 0.000 3.816 56 V HA 0.308 4.428 4.120 0.000 0.000 0.281 56 V C 0.233 176.406 176.094 0.131 0.000 1.027 56 V CA 0.188 62.537 62.300 0.083 0.000 1.032 56 V CB 0.959 32.818 31.823 0.059 0.000 1.226 56 V HN 0.913 nan 8.190 nan 0.000 0.448 57 L N -1.130 120.161 121.223 0.113 0.000 2.884 57 L HA 0.469 4.809 4.340 0.000 0.000 0.155 57 L C 0.751 177.689 176.870 0.113 0.000 1.296 57 L CA 0.500 55.418 54.840 0.129 0.000 0.946 57 L CB -0.937 41.173 42.059 0.086 0.000 1.862 57 L HN 0.739 nan 8.230 nan 0.000 0.529 58 N N 1.272 120.019 118.700 0.079 0.000 3.254 58 N HA 0.341 5.081 4.740 0.000 0.000 0.308 58 N C 1.000 176.547 175.510 0.061 0.000 1.281 58 N CA 0.669 53.758 53.050 0.066 0.000 1.212 58 N CB 0.474 38.992 38.487 0.052 0.000 1.478 58 N HN 0.433 nan 8.380 nan 0.000 0.548 59 A N 0.983 123.841 122.820 0.064 0.000 1.902 59 A HA -0.198 4.122 4.320 0.000 0.000 0.217 59 A C 1.857 179.453 177.584 0.021 0.000 1.181 59 A CA 1.460 53.525 52.037 0.046 0.000 0.623 59 A CB -0.238 18.785 19.000 0.038 0.000 0.818 59 A HN 0.532 nan 8.150 nan 0.000 0.443 60 D N 0.448 120.855 120.400 0.011 0.000 2.158 60 D HA -0.212 4.428 4.640 0.000 0.000 0.197 60 D C 1.057 177.363 176.300 0.010 0.000 0.995 60 D CA 1.643 55.635 54.000 -0.014 0.000 0.846 60 D CB -0.462 40.337 40.800 -0.003 0.000 0.941 60 D HN 0.519 nan 8.370 nan 0.000 0.456 61 K N 0.348 120.771 120.400 0.037 0.000 2.493 61 K HA 0.255 4.575 4.320 0.000 0.000 0.207 61 K C -0.015 176.631 176.600 0.076 0.000 1.033 61 K CA -0.346 55.973 56.287 0.053 0.000 1.161 61 K CB 1.562 34.088 32.500 0.043 0.000 0.873 61 K HN -0.002 nan 8.250 nan 0.000 0.491 62 V N 1.210 121.185 119.914 0.101 0.000 2.649 62 V HA 0.464 4.584 4.120 0.000 0.000 0.292 62 V C -0.566 175.632 176.094 0.174 0.000 1.055 62 V CA -0.529 61.845 62.300 0.124 0.000 1.023 62 V CB 1.094 32.996 31.823 0.132 0.000 0.992 62 V HN 0.310 nan 8.190 nan 0.000 0.480 63 A N 5.474 128.360 122.820 0.109 0.000 2.260 63 A HA 0.525 4.845 4.320 0.000 0.000 0.308 63 A C 0.691 178.279 177.584 0.006 0.000 1.254 63 A CA 0.139 52.217 52.037 0.068 0.000 0.874 63 A CB 1.434 20.454 19.000 0.033 0.000 1.153 63 A HN 1.195 nan 8.150 nan 0.000 0.527 64 V N 2.909 122.756 119.914 -0.111 0.000 2.407 64 V HA 0.005 4.125 4.120 0.000 0.000 0.245 64 V C 0.743 176.735 176.094 -0.170 0.000 1.041 64 V CA 2.381 64.511 62.300 -0.283 0.000 1.040 64 V CB -0.784 30.569 31.823 -0.783 0.000 0.671 64 V HN 1.263 nan 8.190 nan 0.000 0.455 65 T N 0.640 115.117 114.554 -0.128 0.000 2.779 65 T HA 0.161 4.511 4.350 0.000 0.000 0.479 65 T C -0.024 174.626 174.700 -0.083 0.000 0.792 65 T CA 0.773 62.827 62.100 -0.078 0.000 2.536 65 T CB -1.853 66.984 68.868 -0.051 0.000 1.697 65 T HN 1.521 nan 8.240 nan 0.000 0.590 66 G N 1.619 110.373 108.800 -0.077 0.000 2.351 66 G HA2 0.361 4.321 3.960 0.000 0.000 0.279 66 G HA3 0.361 4.321 3.960 0.000 0.000 0.279 66 G C -0.335 174.530 174.900 -0.058 0.000 1.297 66 G CA -0.181 44.880 45.100 -0.064 0.000 0.886 66 G HN 0.409 nan 8.290 nan 0.000 0.493 67 N N 0.630 119.302 118.700 -0.047 0.000 2.322 67 N HA 0.070 4.810 4.740 0.000 0.000 0.216 67 N C 1.351 176.836 175.510 -0.042 0.000 1.144 67 N CA 0.583 53.613 53.050 -0.034 0.000 0.830 67 N CB -0.036 38.439 38.487 -0.019 0.000 1.034 67 N HN 0.636 nan 8.380 nan 0.000 0.484 68 K N -1.094 119.258 120.400 -0.081 0.000 2.373 68 K HA 0.199 4.519 4.320 0.000 0.000 0.202 68 K C 1.426 177.923 176.600 -0.171 0.000 1.025 68 K CA -0.365 55.860 56.287 -0.104 0.000 1.115 68 K CB 0.487 32.909 32.500 -0.130 0.000 0.858 68 K HN -0.209 nan 8.250 nan 0.000 0.525 69 R N 2.091 122.507 120.500 -0.141 0.000 2.200 69 R HA -0.077 4.263 4.340 0.000 0.000 0.234 69 R C 0.941 177.302 176.300 0.102 0.000 1.127 69 R CA 2.066 58.110 56.100 -0.092 0.000 0.989 69 R CB -0.337 29.959 30.300 -0.006 0.000 0.869 69 R HN 0.416 nan 8.270 nan 0.000 0.459 70 T N -4.942 109.650 114.554 0.064 0.000 3.332 70 T HA 0.266 4.617 4.350 0.000 0.000 0.304 70 T C -0.198 174.546 174.700 0.073 0.000 0.971 70 T CA -0.541 61.617 62.100 0.097 0.000 0.954 70 T CB 0.346 69.254 68.868 0.067 0.000 1.175 70 T HN -0.064 nan 8.240 nan 0.000 0.519 71 D N 0.665 121.097 120.400 0.052 0.000 2.636 71 D HA 0.275 4.915 4.640 0.000 0.000 0.270 71 D C 0.609 176.926 176.300 0.028 0.000 1.430 71 D CA -0.314 53.707 54.000 0.035 0.000 0.796 71 D CB 0.703 41.511 40.800 0.013 0.000 1.117 71 D HN 0.168 nan 8.370 nan 0.000 0.480 72 K N 0.029 120.472 120.400 0.071 0.000 2.774 72 K HA 0.273 4.593 4.320 0.000 0.000 0.297 72 K C 1.484 178.070 176.600 -0.023 0.000 1.044 72 K CA -0.063 56.248 56.287 0.041 0.000 1.011 72 K CB 0.381 32.998 32.500 0.195 0.000 1.214 72 K HN -0.054 nan 8.250 nan 0.000 0.477 73 V N -4.236 115.588 119.914 -0.149 0.000 3.658 73 V HA 0.176 4.296 4.120 0.000 0.000 0.197 73 V C -0.187 175.647 176.094 -0.433 0.000 1.295 73 V CA -0.294 61.771 62.300 -0.392 0.000 1.298 73 V CB -0.913 30.705 31.823 -0.342 0.000 1.347 73 V HN 0.646 nan 8.190 nan 0.000 0.548 74 Y N 0.836 120.987 120.300 -0.248 0.000 2.971 74 Y HA -0.201 4.349 4.550 0.000 0.000 0.174 74 Y C -0.200 175.630 175.900 -0.117 0.000 1.576 74 Y CA 0.340 58.379 58.100 -0.101 0.000 0.872 74 Y CB -2.215 36.225 38.460 -0.034 0.000 1.396 74 Y HN 0.501 nan 8.280 nan 0.000 0.377 75 Y N 1.662 122.093 120.300 0.219 0.000 2.403 75 Y HA 0.660 5.210 4.550 0.000 0.000 0.323 75 Y C 0.890 176.959 175.900 0.281 0.000 1.226 75 Y CA -0.556 57.657 58.100 0.187 0.000 1.235 75 Y CB 1.156 39.673 38.460 0.096 0.000 1.248 75 Y HN 0.408 nan 8.280 nan 0.000 0.489 76 H N -0.891 118.347 119.070 0.280 0.000 3.042 76 H HA 0.333 4.889 4.556 0.000 0.000 0.346 76 H C -2.189 173.254 175.328 0.193 0.000 1.294 76 H CA -0.948 55.221 56.048 0.201 0.000 1.141 76 H CB 1.520 31.368 29.762 0.144 0.000 1.872 76 H HN 0.874 nan 8.280 nan 0.000 0.541 77 H N 2.030 121.176 119.070 0.127 0.000 2.887 77 H HA 0.185 4.741 4.556 0.000 0.000 0.300 77 H C 1.119 176.512 175.328 0.107 0.000 1.038 77 H CA 0.330 56.411 56.048 0.055 0.000 1.352 77 H CB 1.304 31.090 29.762 0.039 0.000 1.473 77 H HN 0.875 nan 8.280 nan 0.000 0.503 78 T N 1.284 115.870 114.554 0.052 0.000 2.653 78 T HA -0.123 4.227 4.350 0.000 0.000 0.268 78 T C 1.527 176.373 174.700 0.244 0.000 1.035 78 T CA 1.474 63.685 62.100 0.184 0.000 1.154 78 T CB -0.282 68.684 68.868 0.164 0.000 0.862 78 T HN 0.949 nan 8.240 nan 0.000 0.441 79 G N 0.252 109.219 108.800 0.277 0.000 2.161 79 G HA2 0.102 4.062 3.960 0.000 0.000 0.140 79 G HA3 0.102 4.062 3.960 0.000 0.000 0.140 79 G C -0.281 174.492 174.900 -0.212 0.000 1.040 79 G CA -0.094 45.066 45.100 0.099 0.000 0.735 79 G HN 0.895 nan 8.290 nan 0.000 0.496 80 H N -1.299 117.829 119.070 0.097 0.000 2.960 80 H HA 0.713 5.269 4.556 0.000 0.000 0.303 80 H C 1.806 177.171 175.328 0.062 0.000 1.412 80 H CA -0.393 55.692 56.048 0.061 0.000 1.227 80 H CB 0.295 30.062 29.762 0.008 0.000 1.912 80 H HN 0.071 nan 8.280 nan 0.000 0.583 81 I N 0.016 120.700 120.570 0.189 0.000 4.892 81 I HA -0.427 3.743 4.170 0.000 0.000 0.041 81 I C 2.396 178.543 176.117 0.049 0.000 0.636 81 I CA 1.819 63.178 61.300 0.099 0.000 0.383 81 I CB -1.211 36.826 38.000 0.063 0.000 0.415 81 I HN 0.820 nan 8.210 nan 0.000 0.188 82 G N -0.477 108.317 108.800 -0.011 0.000 2.631 82 G HA2 -0.066 3.894 3.960 0.000 0.000 0.219 82 G HA3 -0.066 3.894 3.960 0.000 0.000 0.219 82 G C 1.371 176.160 174.900 -0.184 0.000 1.214 82 G CA 2.697 47.762 45.100 -0.058 0.000 0.785 82 G HN 1.525 nan 8.290 nan 0.000 0.596 83 G N -0.095 108.483 108.800 -0.370 0.000 4.148 83 G HA2 -0.348 3.612 3.960 0.000 0.000 0.221 83 G HA3 -0.348 3.612 3.960 0.000 0.000 0.221 83 G C 0.745 175.274 174.900 -0.619 0.000 1.373 83 G CA 0.678 45.181 45.100 -0.996 0.000 0.940 83 G HN 1.300 nan 8.290 nan 0.000 0.610 84 I N 3.478 123.863 120.570 -0.308 0.000 2.573 84 I HA 0.396 4.566 4.170 0.000 0.000 0.295 84 I C 0.545 176.597 176.117 -0.108 0.000 1.141 84 I CA -0.057 61.187 61.300 -0.094 0.000 1.364 84 I CB -0.410 37.586 38.000 -0.006 0.000 1.447 84 I HN 0.292 nan 8.210 nan 0.000 0.571 85 K N 5.866 126.121 120.400 -0.241 0.000 2.130 85 K HA 0.394 4.714 4.320 0.000 0.000 0.268 85 K C -0.287 176.270 176.600 -0.072 0.000 0.983 85 K CA -0.623 55.518 56.287 -0.244 0.000 0.893 85 K CB 1.343 33.549 32.500 -0.489 0.000 1.066 85 K HN 0.606 nan 8.250 nan 0.000 0.450 86 Q N 0.345 120.163 119.800 0.029 0.000 2.252 86 Q HA 0.733 5.073 4.340 0.000 0.000 0.256 86 Q C -1.585 174.445 176.000 0.050 0.000 1.020 86 Q CA -0.791 55.043 55.803 0.053 0.000 0.913 86 Q CB 1.831 30.612 28.738 0.072 0.000 1.286 86 Q HN 0.686 nan 8.270 nan 0.000 0.480 87 A N 1.333 124.164 122.820 0.018 0.000 1.476 87 A HA 0.179 4.499 4.320 0.000 0.000 0.244 87 A C -0.630 176.981 177.584 0.046 0.000 1.127 87 A CA -0.462 51.596 52.037 0.036 0.000 0.900 87 A CB 0.025 19.061 19.000 0.060 0.000 0.969 87 A HN 0.512 nan 8.150 nan 0.000 0.390 88 T N 0.778 115.362 114.554 0.050 0.000 2.900 88 T HA 0.391 4.741 4.350 0.000 0.000 0.307 88 T C 1.288 176.070 174.700 0.136 0.000 1.065 88 T CA 0.621 62.793 62.100 0.120 0.000 1.105 88 T CB -0.023 68.904 68.868 0.098 0.000 0.979 88 T HN 1.073 nan 8.240 nan 0.000 0.544 89 F N 2.613 122.631 119.950 0.112 0.000 2.045 89 F HA -0.192 4.335 4.527 0.000 0.000 0.297 89 F C 2.479 178.268 175.800 -0.019 0.000 1.114 89 F CA 2.733 60.761 58.000 0.047 0.000 1.207 89 F CB -0.383 38.708 39.000 0.151 0.000 0.964 89 F HN 0.928 nan 8.300 nan 0.000 0.486 90 E N -0.033 120.333 120.200 0.276 0.000 2.136 90 E HA -0.324 4.026 4.350 0.000 0.000 0.202 90 E C 1.986 178.570 176.600 -0.026 0.000 1.019 90 E CA 2.154 58.631 56.400 0.129 0.000 0.819 90 E CB -0.360 29.421 29.700 0.135 0.000 0.739 90 E HN 0.706 nan 8.360 nan 0.000 0.458 91 E N -0.587 119.594 120.200 -0.031 0.000 2.158 91 E HA -0.086 4.264 4.350 0.000 0.000 0.191 91 E C 2.144 178.659 176.600 -0.143 0.000 0.982 91 E CA 0.500 56.862 56.400 -0.064 0.000 0.823 91 E CB -0.000 29.683 29.700 -0.029 0.000 0.766 91 E HN 0.327 nan 8.360 nan 0.000 0.468 92 M N 0.260 119.718 119.600 -0.236 0.000 2.267 92 M HA -0.140 4.340 4.480 0.000 0.000 0.263 92 M C 1.966 178.045 176.300 -0.369 0.000 1.063 92 M CA 1.095 56.174 55.300 -0.368 0.000 1.090 92 M CB -0.335 31.885 32.600 -0.633 0.000 1.392 92 M HN 0.154 nan 8.290 nan 0.000 0.422 93 I N 0.133 120.475 120.570 -0.381 0.000 2.406 93 I HA -0.080 4.090 4.170 0.000 0.000 0.249 93 I C 1.546 177.565 176.117 -0.162 0.000 1.122 93 I CA 0.549 61.677 61.300 -0.287 0.000 1.431 93 I CB -0.600 37.241 38.000 -0.265 0.000 1.087 93 I HN 0.085 nan 8.210 nan 0.000 0.424 94 A N 2.111 124.853 122.820 -0.130 0.000 3.046 94 A HA 0.447 4.767 4.320 0.000 0.000 0.259 94 A C 0.059 177.595 177.584 -0.079 0.000 1.843 94 A CA -0.003 51.986 52.037 -0.081 0.000 1.451 94 A CB -1.322 17.645 19.000 -0.056 0.000 1.025 94 A HN 0.496 nan 8.150 nan 0.000 0.625 95 R N -2.010 118.437 120.500 -0.088 0.000 6.838 95 R HA -0.005 4.335 4.340 0.000 0.000 0.237 95 R C -0.629 175.610 176.300 -0.101 0.000 0.886 95 R CA -0.520 55.533 56.100 -0.079 0.000 1.632 95 R CB -0.654 29.605 30.300 -0.070 0.000 1.226 95 R HN 0.221 nan 8.270 nan 0.000 0.829 96 R N 2.197 122.650 120.500 -0.079 0.000 1.545 96 R HA -0.135 4.205 4.340 0.000 0.000 0.183 96 R C -1.209 175.023 176.300 -0.114 0.000 0.533 96 R CA 0.720 56.771 56.100 -0.081 0.000 0.364 96 R CB -0.206 30.048 30.300 -0.077 0.000 1.620 96 R HN 0.603 nan 8.270 nan 0.000 0.571 97 P HA -0.159 nan 4.420 nan 0.000 0.225 97 P C 0.414 177.652 177.300 -0.103 0.000 1.148 97 P CA 0.917 63.928 63.100 -0.149 0.000 0.779 97 P CB 0.148 31.779 31.700 -0.114 0.000 0.780 98 E N 0.398 120.562 120.200 -0.061 0.000 2.284 98 E HA -0.193 4.157 4.350 0.000 0.000 0.200 98 E C 1.743 178.329 176.600 -0.022 0.000 1.008 98 E CA 0.988 57.371 56.400 -0.028 0.000 0.829 98 E CB -0.442 29.240 29.700 -0.031 0.000 0.744 98 E HN 0.426 nan 8.360 nan 0.000 0.491 99 R N -0.010 120.454 120.500 -0.061 0.000 2.334 99 R HA 0.097 4.437 4.340 0.000 0.000 0.212 99 R C 2.108 178.382 176.300 -0.043 0.000 0.897 99 R CA -0.096 55.979 56.100 -0.042 0.000 1.056 99 R CB 0.533 30.787 30.300 -0.077 0.000 1.046 99 R HN -0.049 nan 8.270 nan 0.000 0.513 100 V N 0.913 120.773 119.914 -0.090 0.000 2.407 100 V HA -0.155 3.965 4.120 0.000 0.000 0.245 100 V C 1.971 178.133 176.094 0.115 0.000 1.041 100 V CA 1.256 63.553 62.300 -0.005 0.000 1.040 100 V CB -0.127 31.658 31.823 -0.063 0.000 0.671 100 V HN 0.272 nan 8.190 nan 0.000 0.455 101 I N 0.337 120.948 120.570 0.068 0.000 2.830 101 I HA -0.137 4.033 4.170 0.000 0.000 0.263 101 I C 2.360 178.510 176.117 0.054 0.000 1.230 101 I CA 1.385 62.724 61.300 0.064 0.000 1.480 101 I CB -0.781 37.245 38.000 0.043 0.000 1.095 101 I HN 0.535 nan 8.210 nan 0.000 0.455 102 E N 2.020 122.270 120.200 0.084 0.000 2.060 102 E HA -0.162 4.188 4.350 0.000 0.000 0.189 102 E C 2.133 178.875 176.600 0.237 0.000 0.974 102 E CA 0.846 57.340 56.400 0.157 0.000 0.808 102 E CB 0.059 29.869 29.700 0.184 0.000 0.768 102 E HN 0.489 nan 8.360 nan 0.000 0.453 103 I N -1.549 119.144 120.570 0.205 0.000 3.578 103 I HA 0.297 4.467 4.170 0.000 0.000 0.295 103 I C 1.799 178.035 176.117 0.199 0.000 1.280 103 I CA 0.776 62.210 61.300 0.224 0.000 1.347 103 I CB 0.624 38.759 38.000 0.225 0.000 1.051 103 I HN 0.046 nan 8.210 nan 0.000 0.460 104 A N 0.386 123.312 122.820 0.177 0.000 2.123 104 A HA 0.164 4.484 4.320 0.000 0.000 0.214 104 A C 2.207 179.835 177.584 0.074 0.000 1.152 104 A CA 1.177 53.293 52.037 0.132 0.000 0.728 104 A CB -0.505 18.583 19.000 0.146 0.000 0.814 104 A HN 0.361 nan 8.150 nan 0.000 0.464 105 V N -0.947 118.998 119.914 0.052 0.000 3.565 105 V HA 0.081 4.201 4.120 0.000 0.000 0.260 105 V C 2.052 178.151 176.094 0.009 0.000 1.231 105 V CA 1.732 64.020 62.300 -0.019 0.000 1.100 105 V CB 0.186 31.936 31.823 -0.123 0.000 0.807 105 V HN 0.478 nan 8.190 nan 0.000 0.454 106 K N 1.226 121.713 120.400 0.145 0.000 2.062 106 K HA 0.080 4.400 4.320 0.000 0.000 0.205 106 K C 1.954 178.642 176.600 0.147 0.000 1.051 106 K CA 1.947 58.399 56.287 0.274 0.000 0.941 106 K CB -0.997 31.770 32.500 0.446 0.000 0.719 106 K HN 0.418 nan 8.250 nan 0.000 0.440 107 G N 0.401 109.267 108.800 0.111 0.000 2.448 107 G HA2 -0.189 3.771 3.960 0.000 0.000 0.219 107 G HA3 -0.189 3.771 3.960 0.000 0.000 0.219 107 G C 1.395 176.322 174.900 0.046 0.000 1.127 107 G CA 0.907 46.050 45.100 0.071 0.000 0.766 107 G HN 0.237 nan 8.290 nan 0.000 0.552 108 M N -0.173 119.449 119.600 0.037 0.000 2.287 108 M HA 0.239 4.719 4.480 0.000 0.000 0.266 108 M C 1.060 177.365 176.300 0.008 0.000 1.079 108 M CA 0.375 55.682 55.300 0.011 0.000 1.146 108 M CB -0.416 32.180 32.600 -0.007 0.000 1.374 108 M HN 0.023 nan 8.290 nan 0.000 0.435 109 L N 2.108 123.343 121.223 0.020 0.000 2.467 109 L HA 0.105 4.445 4.340 0.000 0.000 0.270 109 L C -1.722 175.169 176.870 0.035 0.000 1.205 109 L CA -1.374 53.480 54.840 0.023 0.000 0.828 109 L CB -0.105 41.985 42.059 0.051 0.000 1.101 109 L HN 0.010 nan 8.230 nan 0.000 0.479 110 P HA 0.312 nan 4.420 nan 0.000 0.321 110 P C -0.837 176.478 177.300 0.025 0.000 1.304 110 P CA -0.422 62.688 63.100 0.015 0.000 0.759 110 P CB 0.894 32.592 31.700 -0.003 0.000 1.385 111 K N -2.329 118.081 120.400 0.016 0.000 1.888 111 K HA -0.204 4.116 4.320 0.000 0.000 0.330 111 K C 1.000 177.613 176.600 0.022 0.000 1.719 111 K CA 1.492 57.790 56.287 0.017 0.000 0.669 111 K CB -2.389 30.121 32.500 0.017 0.000 0.941 111 K HN 0.804 nan 8.250 nan 0.000 0.795 112 G N -0.673 108.139 108.800 0.021 0.000 3.361 112 G HA2 0.188 4.148 3.960 0.000 0.000 0.200 112 G HA3 0.188 4.148 3.960 0.000 0.000 0.200 112 G C -1.750 173.160 174.900 0.017 0.000 1.355 112 G CA 0.435 45.546 45.100 0.017 0.000 0.798 112 G HN 0.415 nan 8.290 nan 0.000 0.803 113 P HA 0.076 nan 4.420 nan 0.000 0.210 113 P C 2.012 179.327 177.300 0.024 0.000 1.192 113 P CA 0.568 63.678 63.100 0.017 0.000 0.913 113 P CB -0.052 31.657 31.700 0.016 0.000 0.774 114 L N -0.274 120.964 121.223 0.025 0.000 2.141 114 L HA 0.070 4.410 4.340 0.000 0.000 0.209 114 L C 2.097 178.985 176.870 0.030 0.000 1.094 114 L CA 2.145 57.000 54.840 0.026 0.000 0.763 114 L CB -1.524 40.548 42.059 0.022 0.000 0.908 114 L HN -0.032 nan 8.230 nan 0.000 0.437 115 G N -0.754 108.066 108.800 0.034 0.000 2.422 115 G HA2 -0.324 3.636 3.960 0.000 0.000 0.218 115 G HA3 -0.324 3.636 3.960 0.000 0.000 0.218 115 G C 1.737 176.691 174.900 0.090 0.000 1.146 115 G CA 0.724 45.854 45.100 0.050 0.000 0.769 115 G HN 0.324 nan 8.290 nan 0.000 0.547 116 R N 0.886 121.430 120.500 0.073 0.000 2.200 116 R HA 0.305 4.646 4.340 0.000 0.000 0.208 116 R C 2.620 178.984 176.300 0.107 0.000 1.033 116 R CA 1.107 57.257 56.100 0.083 0.000 1.000 116 R CB -0.702 29.603 30.300 0.009 0.000 0.906 116 R HN 0.232 nan 8.270 nan 0.000 0.462 117 A N 0.057 122.921 122.820 0.074 0.000 1.930 117 A HA -0.106 4.214 4.320 0.000 0.000 0.217 117 A C 2.070 179.691 177.584 0.062 0.000 1.175 117 A CA 1.470 53.546 52.037 0.065 0.000 0.627 117 A CB -0.357 18.667 19.000 0.040 0.000 0.815 117 A HN 0.333 nan 8.150 nan 0.000 0.443 118 M N -2.220 117.408 119.600 0.047 0.000 2.229 118 M HA -0.019 4.461 4.480 0.000 0.000 0.264 118 M C 1.994 178.311 176.300 0.028 0.000 1.063 118 M CA 1.210 56.506 55.300 -0.006 0.000 1.114 118 M CB -0.348 32.236 32.600 -0.028 0.000 1.387 118 M HN 0.460 nan 8.290 nan 0.000 0.420 119 F N 1.424 121.357 119.950 -0.028 0.000 2.126 119 F HA -0.184 4.343 4.527 0.000 0.000 0.299 119 F C 2.269 178.070 175.800 0.002 0.000 1.096 119 F CA 1.662 59.655 58.000 -0.013 0.000 1.255 119 F CB -0.282 38.718 39.000 0.000 0.000 0.997 119 F HN -0.042 nan 8.300 nan 0.000 0.479 120 R N 0.284 120.973 120.500 0.316 0.000 2.244 120 R HA -0.196 4.144 4.340 0.000 0.000 0.252 120 R C 1.329 177.760 176.300 0.219 0.000 1.177 120 R CA 1.587 57.834 56.100 0.245 0.000 1.004 120 R CB -0.372 30.040 30.300 0.186 0.000 0.873 120 R HN 0.307 nan 8.270 nan 0.000 0.469 121 K N 0.295 120.755 120.400 0.100 0.000 2.469 121 K HA 0.089 4.409 4.320 0.000 0.000 0.201 121 K C -0.453 176.127 176.600 -0.033 0.000 1.028 121 K CA -0.007 56.304 56.287 0.039 0.000 1.170 121 K CB 0.327 32.612 32.500 -0.358 0.000 0.874 121 K HN -0.017 nan 8.250 nan 0.000 0.507 122 L N 1.236 122.451 121.223 -0.014 0.000 2.372 122 L HA 0.348 4.688 4.340 0.000 0.000 0.274 122 L C -1.248 175.635 176.870 0.021 0.000 0.988 122 L CA -0.551 54.243 54.840 -0.076 0.000 0.833 122 L CB 1.143 43.027 42.059 -0.291 0.000 1.236 122 L HN -0.221 nan 8.230 nan 0.000 0.410 123 K N 2.523 122.945 120.400 0.036 0.000 2.185 123 K HA 0.648 4.968 4.320 0.000 0.000 0.240 123 K C 0.024 176.667 176.600 0.071 0.000 0.983 123 K CA -0.257 56.065 56.287 0.058 0.000 0.873 123 K CB 2.125 34.676 32.500 0.086 0.000 1.118 123 K HN 0.323 nan 8.250 nan 0.000 0.441 124 V N 0.295 120.221 119.914 0.019 0.000 3.161 124 V HA 0.239 4.359 4.120 0.000 0.000 0.221 124 V C -0.427 175.779 176.094 0.187 0.000 1.296 124 V CA 0.492 62.836 62.300 0.073 0.000 1.306 124 V CB -0.319 31.522 31.823 0.031 0.000 1.171 124 V HN 0.800 nan 8.190 nan 0.000 0.513 125 Y N 0.613 120.978 120.300 0.108 0.000 2.918 125 Y HA -0.037 4.513 4.550 0.000 0.000 0.464 125 Y C 0.225 176.161 175.900 0.059 0.000 1.212 125 Y CA 1.069 59.224 58.100 0.093 0.000 2.442 125 Y CB -1.627 36.908 38.460 0.125 0.000 1.248 125 Y HN 0.924 nan 8.280 nan 0.000 0.636 126 A N 0.340 123.320 122.820 0.266 0.000 3.044 126 A HA 0.588 4.908 4.320 0.000 0.000 0.289 126 A C 0.061 177.707 177.584 0.104 0.000 1.236 126 A CA 0.523 52.641 52.037 0.136 0.000 0.871 126 A CB 0.319 19.370 19.000 0.084 0.000 1.424 126 A HN 2.443 nan 8.150 nan 0.000 0.564 127 G N 2.028 110.885 108.800 0.095 0.000 2.788 127 G HA2 0.027 3.987 3.960 0.000 0.000 0.301 127 G HA3 0.027 3.987 3.960 0.000 0.000 0.301 127 G C -0.018 174.910 174.900 0.048 0.000 1.000 127 G CA -0.223 44.914 45.100 0.062 0.000 1.267 127 G HN 1.439 nan 8.290 nan 0.000 0.578 128 N N -0.474 118.256 118.700 0.049 0.000 2.725 128 N HA -0.174 4.566 4.740 0.000 0.000 0.251 128 N C -0.034 175.484 175.510 0.015 0.000 1.031 128 N CA 2.210 55.283 53.050 0.038 0.000 0.720 128 N CB -0.517 37.987 38.487 0.029 0.000 0.930 128 N HN 1.230 nan 8.380 nan 0.000 0.543 129 E N 0.154 120.345 120.200 -0.015 0.000 2.307 129 E HA 0.400 4.750 4.350 0.000 0.000 0.280 129 E C -0.498 175.863 176.600 -0.397 0.000 0.900 129 E CA -0.826 55.495 56.400 -0.131 0.000 0.790 129 E CB 1.020 30.655 29.700 -0.109 0.000 1.261 129 E HN 0.361 nan 8.360 nan 0.000 0.405 130 H N 1.701 120.455 119.070 -0.527 0.000 2.865 130 H HA 0.475 5.031 4.556 0.000 0.000 0.362 130 H C -1.013 174.035 175.328 -0.467 0.000 1.114 130 H CA -1.007 54.553 56.048 -0.813 0.000 1.208 130 H CB 1.330 30.908 29.762 -0.306 0.000 1.727 130 H HN 0.329 nan 8.280 nan 0.000 0.534 131 N N 1.431 119.803 118.700 -0.547 0.000 2.322 131 N HA -0.010 4.730 4.740 0.000 0.000 0.194 131 N C -0.052 175.216 175.510 -0.404 0.000 1.126 131 N CA 0.017 52.812 53.050 -0.424 0.000 0.845 131 N CB 0.111 38.437 38.487 -0.267 0.000 0.976 131 N HN 0.601 nan 8.380 nan 0.000 0.475 132 H N -0.255 118.854 119.070 0.066 0.000 2.577 132 H HA 0.348 4.904 4.556 0.000 0.000 0.306 132 H C 0.916 176.280 175.328 0.060 0.000 1.109 132 H CA -0.241 55.853 56.048 0.077 0.000 1.063 132 H CB 0.309 30.174 29.762 0.172 0.000 1.535 132 H HN 0.145 nan 8.280 nan 0.000 0.532 133 A N 0.721 123.507 122.820 -0.056 0.000 2.167 133 A HA 0.164 4.484 4.320 0.000 0.000 0.214 133 A C 2.277 179.825 177.584 -0.060 0.000 1.151 133 A CA 0.837 52.873 52.037 0.000 0.000 0.735 133 A CB -0.018 18.838 19.000 -0.240 0.000 0.802 133 A HN 0.409 nan 8.150 nan 0.000 0.467 134 A N -1.213 121.534 122.820 -0.122 0.000 2.238 134 A HA 0.149 4.469 4.320 0.000 0.000 0.208 134 A C 1.529 178.982 177.584 -0.218 0.000 1.177 134 A CA 0.749 52.700 52.037 -0.143 0.000 0.804 134 A CB -0.106 18.814 19.000 -0.133 0.000 0.823 134 A HN 0.386 nan 8.150 nan 0.000 0.482 135 Q N -0.312 119.296 119.800 -0.320 0.000 2.220 135 Q HA 0.144 4.484 4.340 0.000 0.000 0.205 135 Q C -0.392 175.375 176.000 -0.388 0.000 0.865 135 Q CA 0.042 55.481 55.803 -0.607 0.000 0.960 135 Q CB 0.284 28.182 28.738 -1.401 0.000 1.097 135 Q HN 0.488 nan 8.270 nan 0.000 0.493 136 Q N 0.385 120.085 119.800 -0.167 0.000 2.453 136 Q HA -0.160 4.180 4.340 0.000 0.000 0.330 136 Q C -2.229 173.758 176.000 -0.021 0.000 1.417 136 Q CA 0.570 56.333 55.803 -0.067 0.000 0.902 136 Q CB -1.711 26.992 28.738 -0.058 0.000 1.154 136 Q HN 0.364 nan 8.270 nan 0.000 0.395 137 P HA 0.119 nan 4.420 nan 0.000 0.275 137 P C -0.339 176.965 177.300 0.007 0.000 1.227 137 P CA 0.018 63.145 63.100 0.046 0.000 0.781 137 P CB 0.904 32.619 31.700 0.025 0.000 0.906 138 Q N 2.165 121.943 119.800 -0.037 0.000 2.333 138 Q HA 0.336 4.676 4.340 0.000 0.000 0.265 138 Q C -0.077 175.993 176.000 0.117 0.000 0.989 138 Q CA -0.940 54.868 55.803 0.009 0.000 0.842 138 Q CB 1.399 30.117 28.738 -0.033 0.000 1.262 138 Q HN 0.372 nan 8.270 nan 0.000 0.451 139 V N 2.386 122.358 119.914 0.096 0.000 2.953 139 V HA 0.087 4.207 4.120 0.000 0.000 0.304 139 V C -0.124 176.055 176.094 0.143 0.000 1.138 139 V CA -0.103 62.259 62.300 0.104 0.000 1.266 139 V CB 0.333 32.193 31.823 0.061 0.000 0.923 139 V HN 0.690 nan 8.190 nan 0.000 0.505 140 L N 4.240 125.526 121.223 0.106 0.000 2.580 140 L HA 0.450 4.790 4.340 0.000 0.000 0.266 140 L C -1.001 175.864 176.870 -0.009 0.000 0.955 140 L CA -0.389 54.478 54.840 0.046 0.000 0.886 140 L CB 1.882 43.942 42.059 0.003 0.000 1.263 140 L HN 1.070 nan 8.230 nan 0.000 0.406 141 D N 5.907 126.294 120.400 -0.021 0.000 2.348 141 D HA 0.391 5.031 4.640 0.000 0.000 0.253 141 D C 0.725 176.995 176.300 -0.050 0.000 1.161 141 D CA -0.095 53.890 54.000 -0.025 0.000 0.876 141 D CB 1.691 42.481 40.800 -0.017 0.000 1.160 141 D HN 0.481 nan 8.370 nan 0.000 0.459 142 I N 0.000 120.545 120.570 -0.042 0.000 2.984 142 I HA 0.000 4.170 4.170 0.000 0.000 0.288 142 I CA 0.000 61.269 61.300 -0.052 0.000 1.566 142 I CB 0.000 37.971 38.000 -0.049 0.000 1.214 142 I HN 0.000 nan 8.210 nan 0.000 0.494