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 3f7k_1_A DATA FIRST_RESID 1 DATA SEQUENCE AIHAVCVLKG DSPVTGTIHL KEEGDMVTVT GEITGLTPGK HGFHVHEFGD DATA SEQUENCE NTNGcTSAGG HFNPHGKEHG APEDENRHAG DLGNVVAGED GKAVINMKDK DATA SEQUENCE LVKLTGPDSV IGRTLVVHVD EDDLGRGGHE QSKITGNAGG RLAcGVIGIT DATA SEQUENCE K 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.659 177.584 0.124 0.000 1.274 1 A CA 0.000 52.081 52.037 0.073 0.000 0.836 1 A CB 0.000 19.024 19.000 0.040 0.000 0.831 2 I N 2.478 123.075 120.570 0.045 0.000 2.588 2 I HA 0.310 4.480 4.170 -0.001 0.000 0.283 2 I C 0.044 176.145 176.117 -0.027 0.000 1.119 2 I CA 0.182 61.527 61.300 0.074 0.000 1.419 2 I CB 0.625 38.645 38.000 0.033 0.000 1.394 2 I HN 0.656 nan 8.210 nan 0.000 0.562 3 H N 4.122 123.213 119.070 0.034 0.000 2.538 3 H HA 0.803 5.359 4.556 -0.001 0.000 0.353 3 H C -0.538 174.817 175.328 0.045 0.000 1.109 3 H CA -0.547 55.532 56.048 0.051 0.000 1.192 3 H CB 1.773 31.573 29.762 0.062 0.000 1.555 3 H HN 0.687 nan 8.280 nan 0.000 0.518 4 A N 2.176 125.073 122.820 0.128 0.000 2.527 4 A HA 0.811 5.130 4.320 -0.001 0.000 0.293 4 A C -1.253 176.349 177.584 0.029 0.000 1.117 4 A CA -0.752 51.323 52.037 0.064 0.000 0.723 4 A CB 1.760 20.771 19.000 0.020 0.000 1.313 4 A HN 0.531 nan 8.150 nan 0.000 0.411 5 V N -0.884 119.001 119.914 -0.048 0.000 3.147 5 V HA 0.696 4.816 4.120 -0.001 0.000 0.306 5 V C -1.520 174.500 176.094 -0.124 0.000 1.209 5 V CA -0.285 61.904 62.300 -0.186 0.000 1.023 5 V CB 1.907 33.563 31.823 -0.277 0.000 1.059 5 V HN 1.671 nan 8.190 nan 0.000 0.435 6 C N 4.979 124.195 119.300 -0.141 0.000 2.642 6 C HA 0.759 5.219 4.460 -0.001 0.000 0.344 6 C C -1.030 173.920 174.990 -0.065 0.000 1.110 6 C CA -0.324 58.651 59.018 -0.072 0.000 1.298 6 C CB 0.742 28.462 27.740 -0.032 0.000 1.827 6 C HN 0.804 nan 8.230 nan 0.000 0.467 7 V N 7.534 127.419 119.914 -0.050 0.000 2.347 7 V HA 0.404 4.523 4.120 -0.001 0.000 0.280 7 V C 0.036 176.116 176.094 -0.024 0.000 1.021 7 V CA -0.265 62.013 62.300 -0.037 0.000 0.847 7 V CB 1.302 33.104 31.823 -0.035 0.000 0.990 7 V HN 0.744 nan 8.190 nan 0.000 0.444 8 L N 6.047 127.260 121.223 -0.016 0.000 2.292 8 L HA 0.615 4.955 4.340 -0.001 0.000 0.284 8 L C 0.010 176.865 176.870 -0.024 0.000 1.065 8 L CA -0.225 54.606 54.840 -0.015 0.000 0.806 8 L CB 0.763 42.822 42.059 -0.001 0.000 1.175 8 L HN 0.591 nan 8.230 nan 0.000 0.431 9 K N 1.974 122.356 120.400 -0.029 0.000 2.546 9 K HA 0.819 5.139 4.320 -0.001 0.000 0.264 9 K C -0.460 176.119 176.600 -0.036 0.000 0.937 9 K CA -0.780 55.489 56.287 -0.030 0.000 0.833 9 K CB 2.671 35.156 32.500 -0.025 0.000 1.378 9 K HN 0.732 nan 8.250 nan 0.000 0.432 10 G N 0.235 109.014 108.800 -0.035 0.000 2.578 10 G HA2 0.114 4.074 3.960 -0.001 0.000 0.302 10 G HA3 0.114 4.074 3.960 -0.001 0.000 0.302 10 G C -1.571 173.312 174.900 -0.027 0.000 1.243 10 G CA -0.500 44.579 45.100 -0.035 0.000 0.843 10 G HN 0.518 nan 8.290 nan 0.000 0.486 11 D N 0.738 121.123 120.400 -0.025 0.000 2.845 11 D HA 0.470 5.110 4.640 -0.001 0.000 0.235 11 D C 0.448 176.739 176.300 -0.014 0.000 1.158 11 D CA 0.600 54.590 54.000 -0.016 0.000 0.990 11 D CB -0.565 40.228 40.800 -0.011 0.000 1.094 11 D HN 0.752 nan 8.370 nan 0.000 0.486 12 S N -0.128 115.561 115.700 -0.019 0.000 2.643 12 S HA 0.442 4.912 4.470 -0.001 0.000 0.266 12 S C -2.561 172.025 174.600 -0.023 0.000 1.130 12 S CA -0.895 57.294 58.200 -0.019 0.000 0.817 12 S CB 1.117 64.304 63.200 -0.023 0.000 1.107 12 S HN -0.047 nan 8.310 nan 0.000 0.471 13 P HA 0.272 nan 4.420 nan 0.000 0.253 13 P C -0.285 176.994 177.300 -0.036 0.000 1.260 13 P CA 0.036 63.121 63.100 -0.026 0.000 0.800 13 P CB -0.286 31.401 31.700 -0.022 0.000 1.162 14 V N 1.448 121.333 119.914 -0.047 0.000 2.470 14 V HA 0.271 4.390 4.120 -0.001 0.000 0.276 14 V C 0.864 176.927 176.094 -0.052 0.000 1.040 14 V CA 0.390 62.652 62.300 -0.064 0.000 1.008 14 V CB 0.401 32.172 31.823 -0.087 0.000 0.990 14 V HN 0.313 nan 8.190 nan 0.000 0.477 15 T N 1.562 116.085 114.554 -0.051 0.000 2.864 15 T HA 0.936 5.285 4.350 -0.001 0.000 0.299 15 T C -0.291 174.384 174.700 -0.041 0.000 1.166 15 T CA -0.300 61.777 62.100 -0.039 0.000 1.007 15 T CB 2.290 71.140 68.868 -0.029 0.000 1.219 15 T HN 1.303 nan 8.240 nan 0.000 0.506 16 G N -0.143 108.640 108.800 -0.029 0.000 2.361 16 G HA2 0.498 4.457 3.960 -0.001 0.000 0.299 16 G HA3 0.498 4.457 3.960 -0.001 0.000 0.299 16 G C -1.408 173.483 174.900 -0.014 0.000 1.544 16 G CA -0.730 44.354 45.100 -0.026 0.000 0.860 16 G HN 0.832 nan 8.290 nan 0.000 0.610 17 T N 1.501 116.052 114.554 -0.005 0.000 2.812 17 T HA 0.601 4.950 4.350 -0.001 0.000 0.282 17 T C -0.222 174.483 174.700 0.007 0.000 0.990 17 T CA -0.455 61.636 62.100 -0.014 0.000 0.960 17 T CB 1.070 69.941 68.868 0.005 0.000 0.948 17 T HN 0.431 nan 8.240 nan 0.000 0.438 18 I N 3.408 123.964 120.570 -0.024 0.000 2.404 18 I HA 0.401 4.571 4.170 -0.001 0.000 0.293 18 I C -0.103 175.973 176.117 -0.069 0.000 0.992 18 I CA -0.736 60.585 61.300 0.036 0.000 1.149 18 I CB 1.338 39.419 38.000 0.135 0.000 1.315 18 I HN 0.672 nan 8.210 nan 0.000 0.446 19 H N 5.432 124.538 119.070 0.060 0.000 2.492 19 H HA 0.729 5.284 4.556 -0.001 0.000 0.345 19 H C -0.939 174.419 175.328 0.050 0.000 1.136 19 H CA -0.446 55.636 56.048 0.056 0.000 1.202 19 H CB 1.961 31.758 29.762 0.059 0.000 1.524 19 H HN 0.307 nan 8.280 nan 0.000 0.506 20 L N 3.022 124.328 121.223 0.139 0.000 2.386 20 L HA 0.498 4.837 4.340 -0.001 0.000 0.271 20 L C -0.764 176.106 176.870 0.000 0.000 0.993 20 L CA -0.674 54.204 54.840 0.063 0.000 0.819 20 L CB 1.682 43.759 42.059 0.031 0.000 1.294 20 L HN 0.649 nan 8.230 nan 0.000 0.414 21 K N 0.459 120.816 120.400 -0.071 0.000 2.527 21 K HA 0.600 4.919 4.320 -0.001 0.000 0.260 21 K C -1.202 175.297 176.600 -0.168 0.000 0.937 21 K CA -0.893 55.244 56.287 -0.250 0.000 0.826 21 K CB 2.090 34.334 32.500 -0.427 0.000 1.359 21 K HN 0.406 nan 8.250 nan 0.000 0.434 22 E N 1.450 121.541 120.200 -0.182 0.000 2.384 22 E HA 0.004 4.353 4.350 -0.001 0.000 0.266 22 E C -0.935 175.613 176.600 -0.086 0.000 1.012 22 E CA 0.200 56.544 56.400 -0.093 0.000 0.901 22 E CB 0.898 30.562 29.700 -0.061 0.000 0.967 22 E HN 0.483 nan 8.360 nan 0.000 0.435 23 E N 2.143 122.318 120.200 -0.042 0.000 2.294 23 E HA 0.325 4.674 4.350 -0.001 0.000 0.272 23 E C 0.172 176.767 176.600 -0.008 0.000 0.896 23 E CA 0.019 56.405 56.400 -0.023 0.000 0.802 23 E CB 0.988 30.676 29.700 -0.021 0.000 1.267 23 E HN 0.665 nan 8.360 nan 0.000 0.406 24 G N 4.765 113.564 108.800 -0.001 0.000 2.634 24 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.309 24 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.309 24 G C 0.363 175.264 174.900 0.002 0.000 1.265 24 G CA 0.743 45.845 45.100 0.002 0.000 0.998 24 G HN 0.782 nan 8.290 nan 0.000 0.551 25 D N 0.175 120.577 120.400 0.003 0.000 2.427 25 D HA 0.389 5.028 4.640 -0.001 0.000 0.224 25 D C 1.003 177.306 176.300 0.006 0.000 1.157 25 D CA 0.152 54.155 54.000 0.005 0.000 0.828 25 D CB -0.057 40.746 40.800 0.005 0.000 0.974 25 D HN 0.564 nan 8.370 nan 0.000 0.498 26 M N -0.551 119.052 119.600 0.005 0.000 2.788 26 M HA 0.475 4.954 4.480 -0.001 0.000 0.291 26 M C -0.969 175.333 176.300 0.003 0.000 1.213 26 M CA -1.299 54.006 55.300 0.008 0.000 0.768 26 M CB 2.786 35.392 32.600 0.010 0.000 1.766 26 M HN -0.346 nan 8.290 nan 0.000 0.460 27 V N 0.626 120.545 119.914 0.010 0.000 2.417 27 V HA 0.368 4.487 4.120 -0.001 0.000 0.291 27 V C -0.455 175.647 176.094 0.013 0.000 1.024 27 V CA -0.530 61.772 62.300 0.004 0.000 0.861 27 V CB 1.768 33.597 31.823 0.011 0.000 0.985 27 V HN 0.807 nan 8.190 nan 0.000 0.436 28 T N 4.779 119.336 114.554 0.005 0.000 2.767 28 T HA 0.527 4.877 4.350 -0.001 0.000 0.288 28 T C -0.289 174.437 174.700 0.042 0.000 0.963 28 T CA -0.257 61.856 62.100 0.021 0.000 1.019 28 T CB 1.258 70.132 68.868 0.010 0.000 0.923 28 T HN 0.359 nan 8.240 nan 0.000 0.468 29 V N 4.722 124.676 119.914 0.067 0.000 2.409 29 V HA 0.694 4.813 4.120 -0.001 0.000 0.291 29 V C 0.300 176.455 176.094 0.101 0.000 1.020 29 V CA -0.793 61.569 62.300 0.104 0.000 0.848 29 V CB 1.469 33.378 31.823 0.145 0.000 0.990 29 V HN 1.117 nan 8.190 nan 0.000 0.430 30 T N 1.034 115.655 114.554 0.112 0.000 2.903 30 T HA 0.975 5.325 4.350 -0.001 0.000 0.299 30 T C -0.177 174.585 174.700 0.104 0.000 1.093 30 T CA -0.189 61.963 62.100 0.086 0.000 1.002 30 T CB 2.258 71.167 68.868 0.068 0.000 1.127 30 T HN 1.510 nan 8.240 nan 0.000 0.488 31 G N 0.200 109.033 108.800 0.055 0.000 2.359 31 G HA2 0.425 4.384 3.960 -0.001 0.000 0.293 31 G HA3 0.425 4.384 3.960 -0.001 0.000 0.293 31 G C -2.092 172.801 174.900 -0.011 0.000 1.300 31 G CA -0.706 44.426 45.100 0.054 0.000 0.888 31 G HN 0.953 nan 8.290 nan 0.000 0.541 32 E N -0.739 119.451 120.200 -0.017 0.000 2.272 32 E HA 0.672 5.022 4.350 -0.001 0.000 0.269 32 E C -1.047 175.513 176.600 -0.067 0.000 0.877 32 E CA -0.856 55.515 56.400 -0.048 0.000 0.755 32 E CB 1.863 31.548 29.700 -0.026 0.000 1.192 32 E HN 0.474 nan 8.360 nan 0.000 0.422 33 I N 2.997 123.506 120.570 -0.102 0.000 2.465 33 I HA 0.337 4.507 4.170 -0.001 0.000 0.291 33 I C 0.019 176.078 176.117 -0.096 0.000 1.014 33 I CA -0.625 60.609 61.300 -0.110 0.000 1.093 33 I CB 2.063 39.963 38.000 -0.167 0.000 1.267 33 I HN 0.552 nan 8.210 nan 0.000 0.431 34 T N 0.428 114.934 114.554 -0.080 0.000 2.930 34 T HA 0.699 5.048 4.350 -0.001 0.000 0.290 34 T C 0.685 175.339 174.700 -0.076 0.000 1.052 34 T CA -0.088 61.971 62.100 -0.068 0.000 1.017 34 T CB 1.848 70.689 68.868 -0.045 0.000 1.137 34 T HN 1.065 nan 8.240 nan 0.000 0.511 35 G N 0.297 109.059 108.800 -0.064 0.000 2.157 35 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.248 35 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.248 35 G C -0.097 174.753 174.900 -0.082 0.000 0.979 35 G CA 0.109 45.173 45.100 -0.060 0.000 0.650 35 G HN 0.878 nan 8.290 nan 0.000 0.529 36 L N 1.806 122.957 121.223 -0.120 0.000 2.375 36 L HA 0.515 4.855 4.340 -0.001 0.000 0.271 36 L C 1.582 178.426 176.870 -0.044 0.000 1.107 36 L CA -0.221 54.502 54.840 -0.195 0.000 0.806 36 L CB 0.986 42.826 42.059 -0.365 0.000 1.146 36 L HN 0.362 nan 8.230 nan 0.000 0.447 37 T N 0.361 114.950 114.554 0.058 0.000 2.940 37 T HA 0.185 4.534 4.350 -0.001 0.000 0.309 37 T C -2.398 172.431 174.700 0.216 0.000 1.056 37 T CA -1.346 60.842 62.100 0.148 0.000 1.137 37 T CB 0.344 69.318 68.868 0.176 0.000 0.976 37 T HN 0.266 nan 8.240 nan 0.000 0.547 38 P HA 0.432 nan 4.420 nan 0.000 0.266 38 P C 0.848 178.202 177.300 0.090 0.000 1.195 38 P CA 1.059 64.214 63.100 0.091 0.000 0.768 38 P CB 0.129 31.857 31.700 0.046 0.000 0.838 39 G N 1.481 110.325 108.800 0.074 0.000 2.409 39 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.421 39 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.421 39 G C -1.303 173.598 174.900 0.001 0.000 1.259 39 G CA -0.909 44.197 45.100 0.011 0.000 1.011 39 G HN 0.491 nan 8.290 nan 0.000 0.497 40 K N 0.837 121.178 120.400 -0.099 0.000 2.249 40 K HA 0.531 4.851 4.320 -0.001 0.000 0.280 40 K C -0.547 175.875 176.600 -0.296 0.000 1.033 40 K CA -0.377 55.859 56.287 -0.084 0.000 0.946 40 K CB 0.693 33.167 32.500 -0.043 0.000 1.005 40 K HN 0.532 nan 8.250 nan 0.000 0.469 41 H N 0.511 119.601 119.070 0.033 0.000 2.667 41 H HA 0.169 4.725 4.556 -0.001 0.000 0.353 41 H C 0.136 175.520 175.328 0.094 0.000 1.072 41 H CA -0.882 55.206 56.048 0.067 0.000 1.214 41 H CB 1.933 31.724 29.762 0.049 0.000 1.600 41 H HN 0.855 nan 8.280 nan 0.000 0.527 42 G N 1.501 110.436 108.800 0.226 0.000 2.491 42 G HA2 0.208 4.167 3.960 -0.001 0.000 0.238 42 G HA3 0.208 4.167 3.960 -0.001 0.000 0.238 42 G C -1.034 173.948 174.900 0.137 0.000 1.277 42 G CA 0.177 45.364 45.100 0.145 0.000 0.851 42 G HN 0.391 nan 8.290 nan 0.000 0.573 43 F N 2.085 121.733 119.950 -0.503 0.000 2.730 43 F HA 0.500 5.027 4.527 -0.001 0.000 0.335 43 F C -0.799 174.664 175.800 -0.562 0.000 1.212 43 F CA -0.959 56.817 58.000 -0.372 0.000 1.016 43 F CB 1.154 40.079 39.000 -0.125 0.000 1.290 43 F HN 0.667 nan 8.300 nan 0.000 0.495 44 H N 2.718 121.664 119.070 -0.207 0.000 2.980 44 H HA 0.647 5.202 4.556 -0.001 0.000 0.367 44 H C -1.275 173.922 175.328 -0.218 0.000 1.206 44 H CA -1.355 54.539 56.048 -0.257 0.000 1.126 44 H CB 1.767 31.284 29.762 -0.409 0.000 1.838 44 H HN 0.258 nan 8.280 nan 0.000 0.552 45 V N 2.657 122.546 119.914 -0.043 0.000 2.455 45 V HA 0.093 4.212 4.120 -0.001 0.000 0.273 45 V C 0.279 176.429 176.094 0.093 0.000 1.045 45 V CA -0.130 62.177 62.300 0.012 0.000 0.976 45 V CB -0.221 31.606 31.823 0.008 0.000 0.993 45 V HN 0.693 nan 8.190 nan 0.000 0.475 46 H N 2.767 121.821 119.070 -0.026 0.000 2.525 46 H HA 0.237 4.792 4.556 -0.001 0.000 0.340 46 H C 0.833 176.097 175.328 -0.107 0.000 1.168 46 H CA -0.493 55.555 56.048 0.000 0.000 1.247 46 H CB 2.332 32.116 29.762 0.037 0.000 1.568 46 H HN 0.738 nan 8.280 nan 0.000 0.536 47 E N 1.691 121.822 120.200 -0.115 0.000 2.072 47 E HA -0.095 4.254 4.350 -0.001 0.000 0.191 47 E C -0.476 175.849 176.600 -0.458 0.000 0.985 47 E CA 1.023 57.187 56.400 -0.393 0.000 0.801 47 E CB 0.300 29.525 29.700 -0.791 0.000 0.750 47 E HN 0.232 nan 8.360 nan 0.000 0.452 48 F N -0.653 119.315 119.950 0.031 0.000 2.469 48 F HA 0.419 4.946 4.527 -0.000 0.000 0.332 48 F C 0.903 176.691 175.800 -0.020 0.000 1.103 48 F CA -0.982 57.015 58.000 -0.005 0.000 0.979 48 F CB 1.836 40.844 39.000 0.014 0.000 1.137 48 F HN -0.140 nan 8.300 nan 0.000 0.463 49 G N 1.376 110.270 108.800 0.156 0.000 3.581 49 G HA2 0.102 4.061 3.960 -0.001 0.000 0.255 49 G HA3 0.102 4.061 3.960 -0.001 0.000 0.255 49 G C -0.729 174.205 174.900 0.058 0.000 1.121 49 G CA -0.105 45.034 45.100 0.064 0.000 1.739 49 G HN 0.484 nan 8.290 nan 0.000 0.646 50 D N 0.258 120.708 120.400 0.083 0.000 2.453 50 D HA 0.095 4.735 4.640 -0.001 0.000 0.238 50 D C 0.054 176.370 176.300 0.026 0.000 1.088 50 D CA -0.568 53.456 54.000 0.039 0.000 0.854 50 D CB 0.555 41.366 40.800 0.019 0.000 1.076 50 D HN 0.242 nan 8.370 nan 0.000 0.533 51 N N 2.611 121.313 118.700 0.005 0.000 2.321 51 N HA -0.043 4.696 4.740 -0.001 0.000 0.242 51 N C 0.920 176.425 175.510 -0.008 0.000 1.141 51 N CA 0.025 53.073 53.050 -0.003 0.000 0.864 51 N CB 0.482 38.964 38.487 -0.009 0.000 1.100 51 N HN 0.374 nan 8.380 nan 0.000 0.510 52 T N -2.425 112.123 114.554 -0.010 0.000 3.035 52 T HA -0.041 4.309 4.350 -0.001 0.000 0.268 52 T C 0.836 175.530 174.700 -0.010 0.000 1.109 52 T CA 0.693 62.785 62.100 -0.014 0.000 1.119 52 T CB -0.058 68.797 68.868 -0.022 0.000 0.900 52 T HN 0.068 nan 8.240 nan 0.000 0.503 53 N N 0.853 119.550 118.700 -0.005 0.000 2.723 53 N HA 0.409 5.149 4.740 -0.001 0.000 0.290 53 N C 0.726 176.235 175.510 -0.001 0.000 1.882 53 N CA 0.502 53.552 53.050 -0.001 0.000 0.851 53 N CB 0.355 38.844 38.487 0.003 0.000 1.234 53 N HN 0.515 nan 8.380 nan 0.000 0.491 54 G N 0.736 109.532 108.800 -0.007 0.000 2.582 54 G HA2 -0.370 3.590 3.960 -0.001 0.000 0.288 54 G HA3 -0.370 3.590 3.960 -0.001 0.000 0.288 54 G C 1.064 175.953 174.900 -0.018 0.000 1.247 54 G CA 0.321 45.413 45.100 -0.013 0.000 0.972 54 G HN 0.499 nan 8.290 nan 0.000 0.557 55 c N 0.213 118.794 118.600 -0.032 0.000 2.514 55 c HA 0.227 4.797 4.570 -0.001 0.000 0.271 55 c C 3.085 177.157 174.090 -0.031 0.000 1.399 55 c CA 1.522 57.816 56.329 -0.057 0.000 1.765 55 c CB -1.336 41.111 42.510 -0.104 0.000 1.893 55 c HN 0.811 nan 8.230 nan 0.000 0.531 56 T N 1.713 116.268 114.554 0.001 0.000 2.788 56 T HA -0.136 4.214 4.350 -0.001 0.000 0.268 56 T C 1.903 176.642 174.700 0.066 0.000 1.044 56 T CA 2.014 64.135 62.100 0.035 0.000 1.139 56 T CB -0.286 68.601 68.868 0.033 0.000 0.867 56 T HN 0.757 nan 8.240 nan 0.000 0.454 57 S N 1.387 117.120 115.700 0.054 0.000 2.603 57 S HA 0.249 4.719 4.470 -0.001 0.000 0.229 57 S C 2.146 176.841 174.600 0.158 0.000 0.972 57 S CA 0.441 58.689 58.200 0.079 0.000 0.935 57 S CB -0.324 62.895 63.200 0.031 0.000 0.769 57 S HN 0.480 nan 8.310 nan 0.000 0.536 58 A N 1.550 124.454 122.820 0.140 0.000 2.172 58 A HA 0.462 4.782 4.320 -0.001 0.000 0.216 58 A C 1.659 179.424 177.584 0.301 0.000 1.154 58 A CA 0.756 52.906 52.037 0.188 0.000 0.701 58 A CB -1.355 17.666 19.000 0.035 0.000 0.789 58 A HN 1.335 nan 8.150 nan 0.000 0.465 59 G N -1.885 107.108 108.800 0.321 0.000 2.598 59 G HA2 0.152 4.112 3.960 -0.001 0.000 0.244 59 G HA3 0.152 4.112 3.960 -0.001 0.000 0.244 59 G C 0.577 175.641 174.900 0.273 0.000 1.302 59 G CA -0.147 45.131 45.100 0.297 0.000 0.903 59 G HN 1.447 nan 8.290 nan 0.000 0.575 60 G N -1.998 106.848 108.800 0.077 0.000 2.532 60 G HA2 0.602 4.561 3.960 -0.001 0.000 0.291 60 G HA3 0.602 4.561 3.960 -0.001 0.000 0.291 60 G C 0.039 174.817 174.900 -0.202 0.000 1.349 60 G CA -0.040 45.036 45.100 -0.040 0.000 1.038 60 G HN 0.912 nan 8.290 nan 0.000 0.518 61 H N -1.028 117.707 119.070 -0.557 0.000 2.897 61 H HA 0.004 4.560 4.556 -0.001 0.000 0.347 61 H C -0.326 174.779 175.328 -0.372 0.000 1.068 61 H CA -0.298 55.398 56.048 -0.586 0.000 1.426 61 H CB 0.994 30.455 29.762 -0.502 0.000 1.410 61 H HN 0.301 nan 8.280 nan 0.000 0.597 62 F N 3.276 123.083 119.950 -0.238 0.000 2.541 62 F HA -0.048 4.479 4.527 -0.001 0.000 0.378 62 F C 0.419 176.106 175.800 -0.189 0.000 1.068 62 F CA -0.129 57.741 58.000 -0.217 0.000 1.199 62 F CB 0.214 39.123 39.000 -0.152 0.000 1.091 62 F HN 0.520 nan 8.300 nan 0.000 0.555 63 N N 7.935 126.255 118.700 -0.634 0.000 2.664 63 N HA 0.263 5.003 4.740 -0.001 0.000 0.287 63 N C -2.022 173.153 175.510 -0.557 0.000 1.869 63 N CA -1.525 51.216 53.050 -0.515 0.000 0.832 63 N CB 0.403 38.653 38.487 -0.395 0.000 1.293 63 N HN 0.275 nan 8.380 nan 0.000 0.498 64 P HA -0.066 nan 4.420 nan 0.000 0.225 64 P C 0.157 177.084 177.300 -0.623 0.000 1.148 64 P CA 1.126 63.775 63.100 -0.752 0.000 0.779 64 P CB 0.220 31.348 31.700 -0.952 0.000 0.780 65 H N -1.233 117.721 119.070 -0.194 0.000 2.549 65 H HA 0.294 4.849 4.556 -0.001 0.000 0.279 65 H C 1.290 176.575 175.328 -0.071 0.000 1.018 65 H CA 0.580 56.565 56.048 -0.106 0.000 1.175 65 H CB -0.033 29.675 29.762 -0.089 0.000 1.485 65 H HN 0.158 nan 8.280 nan 0.000 0.543 66 G N 2.074 110.864 108.800 -0.018 0.000 2.246 66 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.273 66 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.273 66 G C 0.139 175.064 174.900 0.042 0.000 1.055 66 G CA 0.077 45.178 45.100 0.003 0.000 0.851 66 G HN 0.153 nan 8.290 nan 0.000 0.500 67 K N 0.012 120.460 120.400 0.081 0.000 2.132 67 K HA 0.498 4.817 4.320 -0.001 0.000 0.241 67 K C 0.801 177.444 176.600 0.072 0.000 1.000 67 K CA -0.640 55.682 56.287 0.059 0.000 0.911 67 K CB 1.041 33.560 32.500 0.033 0.000 1.093 67 K HN 0.506 nan 8.250 nan 0.000 0.460 68 E N 0.465 120.641 120.200 -0.039 0.000 2.371 68 E HA 0.029 4.378 4.350 -0.001 0.000 0.257 68 E C -0.403 175.903 176.600 -0.490 0.000 1.134 68 E CA -0.362 55.971 56.400 -0.111 0.000 0.919 68 E CB 0.351 30.009 29.700 -0.070 0.000 1.025 68 E HN 0.344 nan 8.360 nan 0.000 0.438 69 H N -0.571 118.090 119.070 -0.682 0.000 2.848 69 H HA 0.324 4.879 4.556 -0.001 0.000 0.341 69 H C -0.068 175.066 175.328 -0.323 0.000 1.060 69 H CA 1.015 56.611 56.048 -0.752 0.000 1.444 69 H CB 0.474 30.038 29.762 -0.330 0.000 1.446 69 H HN 0.503 nan 8.280 nan 0.000 0.583 70 G N 1.833 110.117 108.800 -0.861 0.000 2.782 70 G HA2 0.586 4.545 3.960 -0.001 0.000 0.304 70 G HA3 0.586 4.545 3.960 -0.001 0.000 0.304 70 G C -1.303 173.337 174.900 -0.435 0.000 1.315 70 G CA -0.420 44.397 45.100 -0.472 0.000 0.791 70 G HN 0.869 nan 8.290 nan 0.000 0.519 71 A N -0.055 122.649 122.820 -0.193 0.000 2.322 71 A HA 0.698 5.017 4.320 -0.001 0.000 0.269 71 A C -1.137 176.404 177.584 -0.072 0.000 1.094 71 A CA -1.058 50.922 52.037 -0.094 0.000 0.807 71 A CB 0.733 19.709 19.000 -0.041 0.000 1.047 71 A HN 0.307 nan 8.150 nan 0.000 0.487 72 P HA -0.148 nan 4.420 nan 0.000 0.217 72 P C 0.549 177.841 177.300 -0.012 0.000 1.148 72 P CA 1.406 64.504 63.100 -0.004 0.000 0.828 72 P CB 0.182 31.900 31.700 0.030 0.000 0.783 73 E N -0.818 119.374 120.200 -0.014 0.000 2.482 73 E HA -0.019 4.331 4.350 -0.001 0.000 0.196 73 E C 0.277 176.861 176.600 -0.027 0.000 1.047 73 E CA 0.536 56.927 56.400 -0.014 0.000 0.869 73 E CB -0.674 29.021 29.700 -0.009 0.000 0.836 73 E HN 0.371 nan 8.360 nan 0.000 0.520 74 D N 0.170 120.545 120.400 -0.042 0.000 2.283 74 D HA 0.000 4.640 4.640 -0.001 0.000 0.248 74 D C 1.099 177.368 176.300 -0.052 0.000 1.072 74 D CA -0.200 53.769 54.000 -0.051 0.000 0.929 74 D CB 1.102 41.858 40.800 -0.073 0.000 1.182 74 D HN -0.109 nan 8.370 nan 0.000 0.433 75 E N 0.976 121.146 120.200 -0.049 0.000 2.072 75 E HA -0.169 4.181 4.350 -0.001 0.000 0.190 75 E C 0.150 176.714 176.600 -0.060 0.000 0.982 75 E CA 0.488 56.856 56.400 -0.052 0.000 0.803 75 E CB 0.137 29.809 29.700 -0.047 0.000 0.755 75 E HN 0.254 nan 8.360 nan 0.000 0.453 76 N N 1.213 119.873 118.700 -0.066 0.000 2.807 76 N HA 0.006 4.745 4.740 -0.001 0.000 0.259 76 N C -1.128 174.307 175.510 -0.125 0.000 1.149 76 N CA -0.075 52.929 53.050 -0.077 0.000 1.042 76 N CB -0.247 38.200 38.487 -0.066 0.000 1.367 76 N HN 0.128 nan 8.380 nan 0.000 0.516 77 R N 0.662 121.087 120.500 -0.125 0.000 2.707 77 R HA 0.401 4.740 4.340 -0.001 0.000 0.272 77 R C -0.918 175.324 176.300 -0.097 0.000 1.011 77 R CA -0.850 55.131 56.100 -0.198 0.000 0.893 77 R CB 0.860 31.068 30.300 -0.154 0.000 1.233 77 R HN 0.316 nan 8.270 nan 0.000 0.464 78 H N 0.311 119.346 119.070 -0.058 0.000 2.790 78 H HA 0.141 4.697 4.556 -0.001 0.000 0.358 78 H C 1.156 176.461 175.328 -0.038 0.000 1.103 78 H CA 0.169 56.192 56.048 -0.042 0.000 1.426 78 H CB 1.435 31.209 29.762 0.019 0.000 1.424 78 H HN 0.848 nan 8.280 nan 0.000 0.599 79 A N 3.071 125.925 122.820 0.057 0.000 1.986 79 A HA -0.173 4.147 4.320 -0.001 0.000 0.220 79 A C 2.407 180.057 177.584 0.111 0.000 1.171 79 A CA 1.741 53.810 52.037 0.052 0.000 0.640 79 A CB -0.903 18.063 19.000 -0.057 0.000 0.811 79 A HN 0.888 nan 8.150 nan 0.000 0.451 80 G N -0.894 107.984 108.800 0.132 0.000 2.920 80 G HA2 0.163 4.123 3.960 -0.001 0.000 0.208 80 G HA3 0.163 4.123 3.960 -0.001 0.000 0.208 80 G C -0.374 174.580 174.900 0.091 0.000 1.159 80 G CA 0.053 45.231 45.100 0.130 0.000 0.784 80 G HN 0.346 nan 8.290 nan 0.000 0.535 81 D N 0.766 121.232 120.400 0.110 0.000 2.374 81 D HA 0.229 4.869 4.640 -0.001 0.000 0.240 81 D C 1.004 177.369 176.300 0.108 0.000 1.229 81 D CA 0.006 54.084 54.000 0.130 0.000 0.895 81 D CB 1.325 42.114 40.800 -0.019 0.000 1.046 81 D HN 0.099 nan 8.370 nan 0.000 0.498 82 L N 1.527 122.832 121.223 0.137 0.000 2.769 82 L HA 0.260 4.599 4.340 -0.001 0.000 0.240 82 L C 1.505 178.476 176.870 0.169 0.000 1.163 82 L CA -0.266 54.646 54.840 0.121 0.000 0.962 82 L CB -0.150 41.961 42.059 0.086 0.000 1.258 82 L HN 0.563 nan 8.230 nan 0.000 0.513 83 G N 1.098 110.004 108.800 0.176 0.000 2.509 83 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.259 83 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.259 83 G C -0.209 174.785 174.900 0.156 0.000 1.169 83 G CA -0.395 44.801 45.100 0.160 0.000 0.953 83 G HN 0.298 nan 8.290 nan 0.000 0.563 84 N N 0.376 119.151 118.700 0.125 0.000 2.370 84 N HA 0.563 5.302 4.740 -0.001 0.000 0.303 84 N C 0.223 175.772 175.510 0.065 0.000 1.103 84 N CA 0.233 53.345 53.050 0.104 0.000 0.848 84 N CB 2.249 40.780 38.487 0.073 0.000 1.235 84 N HN 1.179 nan 8.380 nan 0.000 0.496 85 V N -0.891 119.039 119.914 0.026 0.000 2.716 85 V HA 0.599 4.718 4.120 -0.001 0.000 0.304 85 V C 0.002 176.107 176.094 0.018 0.000 1.053 85 V CA -0.587 61.677 62.300 -0.060 0.000 0.984 85 V CB 1.423 33.099 31.823 -0.245 0.000 1.021 85 V HN 0.264 nan 8.190 nan 0.000 0.467 86 V N 3.838 123.753 119.914 0.002 0.000 2.313 86 V HA 0.714 4.834 4.120 -0.001 0.000 0.278 86 V C 0.687 176.799 176.094 0.029 0.000 1.017 86 V CA -0.081 62.237 62.300 0.031 0.000 0.823 86 V CB 0.815 32.647 31.823 0.015 0.000 1.010 86 V HN 1.308 nan 8.190 nan 0.000 0.443 87 A N 4.113 126.980 122.820 0.078 0.000 2.366 87 A HA 0.730 5.050 4.320 -0.001 0.000 0.272 87 A C 0.903 178.508 177.584 0.035 0.000 1.135 87 A CA 0.331 52.395 52.037 0.046 0.000 0.804 87 A CB 0.521 19.561 19.000 0.067 0.000 1.064 87 A HN 0.983 nan 8.150 nan 0.000 0.499 88 G N 0.275 109.083 108.800 0.012 0.000 2.611 88 G HA2 0.315 4.274 3.960 -0.001 0.000 0.273 88 G HA3 0.315 4.274 3.960 -0.001 0.000 0.273 88 G C 0.588 175.498 174.900 0.015 0.000 1.305 88 G CA -0.269 44.837 45.100 0.011 0.000 1.010 88 G HN 0.715 nan 8.290 nan 0.000 0.509 89 E N 0.278 120.485 120.200 0.012 0.000 2.267 89 E HA -0.145 4.204 4.350 -0.001 0.000 0.197 89 E C 1.853 178.458 176.600 0.009 0.000 0.998 89 E CA 1.332 57.739 56.400 0.012 0.000 0.830 89 E CB -0.013 29.692 29.700 0.009 0.000 0.751 89 E HN 0.682 nan 8.360 nan 0.000 0.491 90 D N -0.833 119.569 120.400 0.003 0.000 2.340 90 D HA 0.021 4.661 4.640 -0.001 0.000 0.220 90 D C 1.216 177.513 176.300 -0.006 0.000 1.039 90 D CA 0.735 54.734 54.000 -0.002 0.000 0.866 90 D CB -0.017 40.780 40.800 -0.005 0.000 0.913 90 D HN 0.149 nan 8.370 nan 0.000 0.523 91 G N 0.283 109.082 108.800 -0.003 0.000 2.159 91 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.256 91 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.256 91 G C -0.033 174.846 174.900 -0.036 0.000 0.977 91 G CA 0.159 45.250 45.100 -0.014 0.000 0.652 91 G HN 0.476 nan 8.290 nan 0.000 0.531 92 K N 0.244 120.627 120.400 -0.029 0.000 2.292 92 K HA 0.737 5.056 4.320 -0.001 0.000 0.257 92 K C -0.054 176.521 176.600 -0.042 0.000 0.940 92 K CA -0.039 56.223 56.287 -0.042 0.000 0.811 92 K CB 2.248 34.728 32.500 -0.032 0.000 1.120 92 K HN 0.502 nan 8.250 nan 0.000 0.428 93 A N 2.425 125.205 122.820 -0.067 0.000 2.330 93 A HA 0.636 4.955 4.320 -0.001 0.000 0.327 93 A C -0.750 176.781 177.584 -0.088 0.000 1.155 93 A CA -0.696 51.295 52.037 -0.076 0.000 0.803 93 A CB 1.123 20.060 19.000 -0.105 0.000 1.208 93 A HN 0.425 nan 8.150 nan 0.000 0.477 94 V N 3.506 123.377 119.914 -0.073 0.000 2.540 94 V HA 0.463 4.583 4.120 -0.001 0.000 0.302 94 V C -0.294 175.755 176.094 -0.075 0.000 1.035 94 V CA -0.379 61.882 62.300 -0.065 0.000 0.873 94 V CB 1.525 33.327 31.823 -0.036 0.000 0.992 94 V HN 0.850 nan 8.190 nan 0.000 0.428 95 I N 4.027 124.546 120.570 -0.085 0.000 2.562 95 I HA 0.644 4.814 4.170 -0.001 0.000 0.301 95 I C -0.684 175.427 176.117 -0.009 0.000 1.003 95 I CA -0.353 60.907 61.300 -0.065 0.000 1.127 95 I CB 1.861 39.788 38.000 -0.121 0.000 1.304 95 I HN 0.734 nan 8.210 nan 0.000 0.446 96 N N 7.538 126.243 118.700 0.009 0.000 2.827 96 N HA 0.322 5.061 4.740 -0.001 0.000 0.240 96 N C -1.826 173.702 175.510 0.031 0.000 1.352 96 N CA -0.431 52.633 53.050 0.022 0.000 0.760 96 N CB 0.926 39.421 38.487 0.012 0.000 1.426 96 N HN 0.710 nan 8.380 nan 0.000 0.561 97 M N 1.926 121.555 119.600 0.048 0.000 2.327 97 M HA 0.528 5.007 4.480 -0.001 0.000 0.298 97 M C -1.518 174.813 176.300 0.051 0.000 1.065 97 M CA -0.466 54.868 55.300 0.056 0.000 0.916 97 M CB 1.500 34.153 32.600 0.088 0.000 1.630 97 M HN 0.067 nan 8.290 nan 0.000 0.442 98 K N 3.204 123.628 120.400 0.039 0.000 2.274 98 K HA 0.474 4.793 4.320 -0.001 0.000 0.262 98 K C -1.738 174.882 176.600 0.033 0.000 0.961 98 K CA -0.676 55.630 56.287 0.032 0.000 0.833 98 K CB 1.736 34.248 32.500 0.021 0.000 1.102 98 K HN 0.648 nan 8.250 nan 0.000 0.436 99 D N 1.278 121.698 120.400 0.034 0.000 2.780 99 D HA 0.094 4.734 4.640 -0.001 0.000 0.242 99 D C 0.492 176.809 176.300 0.029 0.000 1.135 99 D CA -0.624 53.396 54.000 0.035 0.000 0.859 99 D CB 1.239 42.066 40.800 0.046 0.000 1.530 99 D HN 0.483 nan 8.370 nan 0.000 0.493 100 K N 2.911 123.325 120.400 0.024 0.000 2.361 100 K HA 0.118 4.438 4.320 -0.001 0.000 0.196 100 K C 0.843 177.460 176.600 0.029 0.000 1.039 100 K CA 0.401 56.700 56.287 0.019 0.000 1.001 100 K CB 0.275 32.779 32.500 0.007 0.000 0.795 100 K HN 0.410 nan 8.250 nan 0.000 0.495 101 L N 1.522 122.769 121.223 0.040 0.000 2.463 101 L HA 0.164 4.504 4.340 -0.001 0.000 0.219 101 L C 0.386 177.314 176.870 0.097 0.000 1.088 101 L CA -0.310 54.568 54.840 0.064 0.000 0.849 101 L CB 0.689 42.785 42.059 0.062 0.000 1.012 101 L HN -0.087 nan 8.230 nan 0.000 0.468 102 V N 2.132 122.096 119.914 0.083 0.000 2.521 102 V HA 0.085 4.205 4.120 -0.001 0.000 0.286 102 V C 0.160 176.299 176.094 0.074 0.000 1.034 102 V CA 0.206 62.559 62.300 0.089 0.000 1.045 102 V CB 0.638 32.497 31.823 0.060 0.000 0.974 102 V HN 0.127 nan 8.190 nan 0.000 0.480 103 K N 5.058 125.509 120.400 0.085 0.000 2.375 103 K HA 0.566 4.885 4.320 -0.001 0.000 0.249 103 K C -0.231 176.391 176.600 0.036 0.000 0.942 103 K CA -0.629 55.695 56.287 0.062 0.000 0.806 103 K CB 2.580 35.131 32.500 0.086 0.000 1.227 103 K HN 0.439 nan 8.250 nan 0.000 0.430 104 L N 0.375 121.610 121.223 0.020 0.000 2.857 104 L HA 0.192 4.531 4.340 -0.001 0.000 0.249 104 L C 0.430 177.307 176.870 0.012 0.000 1.172 104 L CA 0.011 54.854 54.840 0.006 0.000 0.980 104 L CB 0.934 42.990 42.059 -0.004 0.000 1.299 104 L HN 0.621 nan 8.230 nan 0.000 0.535 105 T N -1.038 113.530 114.554 0.022 0.000 2.786 105 T HA 0.609 4.959 4.350 -0.001 0.000 0.316 105 T C -0.384 174.338 174.700 0.038 0.000 1.503 105 T CA 0.393 62.508 62.100 0.025 0.000 1.019 105 T CB 1.735 70.617 68.868 0.023 0.000 1.415 105 T HN 0.403 nan 8.240 nan 0.000 0.496 106 G N 2.741 111.563 108.800 0.037 0.000 2.725 106 G HA2 -0.099 3.860 3.960 -0.001 0.000 0.220 106 G HA3 -0.099 3.860 3.960 -0.001 0.000 0.220 106 G C -2.079 172.856 174.900 0.057 0.000 1.357 106 G CA -0.065 45.062 45.100 0.046 0.000 0.866 106 G HN 0.669 nan 8.290 nan 0.000 0.548 107 P HA 0.074 nan 4.420 nan 0.000 0.222 107 P C 0.528 177.896 177.300 0.115 0.000 1.147 107 P CA 1.680 64.824 63.100 0.075 0.000 0.790 107 P CB 0.079 31.820 31.700 0.067 0.000 0.780 108 D N -0.895 119.588 120.400 0.138 0.000 2.463 108 D HA 0.059 4.698 4.640 -0.001 0.000 0.224 108 D C 0.328 176.766 176.300 0.230 0.000 1.174 108 D CA 0.008 54.153 54.000 0.242 0.000 0.829 108 D CB 0.069 40.984 40.800 0.192 0.000 0.993 108 D HN 0.034 nan 8.370 nan 0.000 0.497 109 S N 0.717 116.478 115.700 0.101 0.000 2.558 109 S HA 0.038 4.507 4.470 -0.001 0.000 0.288 109 S C 1.443 175.980 174.600 -0.105 0.000 1.318 109 S CA -0.409 57.803 58.200 0.019 0.000 1.056 109 S CB 0.927 64.127 63.200 -0.000 0.000 0.853 109 S HN 0.163 nan 8.310 nan 0.000 0.505 110 V N 4.274 124.116 119.914 -0.119 0.000 3.647 110 V HA 0.399 4.518 4.120 -0.001 0.000 0.279 110 V C 0.594 176.587 176.094 -0.168 0.000 1.314 110 V CA -0.384 61.773 62.300 -0.239 0.000 1.125 110 V CB -0.544 31.181 31.823 -0.163 0.000 0.907 110 V HN 0.707 nan 8.190 nan 0.000 0.434 111 I N 2.974 123.484 120.570 -0.101 0.000 2.752 111 I HA 0.306 4.476 4.170 -0.001 0.000 0.289 111 I C 1.662 177.730 176.117 -0.082 0.000 1.197 111 I CA 1.834 63.093 61.300 -0.069 0.000 1.432 111 I CB -0.374 37.604 38.000 -0.036 0.000 1.359 111 I HN 0.576 nan 8.210 nan 0.000 0.571 112 G N 6.068 114.830 108.800 -0.064 0.000 2.179 112 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.260 112 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.260 112 G C 0.667 175.527 174.900 -0.067 0.000 0.977 112 G CA 0.051 45.120 45.100 -0.052 0.000 0.641 112 G HN 0.611 nan 8.290 nan 0.000 0.533 113 R N -0.698 119.728 120.500 -0.122 0.000 2.740 113 R HA 0.751 5.091 4.340 -0.001 0.000 0.223 113 R C -0.386 175.863 176.300 -0.084 0.000 1.362 113 R CA -0.191 55.823 56.100 -0.143 0.000 1.069 113 R CB 0.486 30.587 30.300 -0.331 0.000 1.739 113 R HN 0.129 nan 8.270 nan 0.000 0.533 114 T N 1.086 115.602 114.554 -0.064 0.000 2.876 114 T HA 0.443 4.792 4.350 -0.001 0.000 0.289 114 T C -0.645 174.028 174.700 -0.045 0.000 1.014 114 T CA -0.673 61.404 62.100 -0.037 0.000 0.986 114 T CB 1.276 70.136 68.868 -0.013 0.000 1.021 114 T HN 0.181 nan 8.240 nan 0.000 0.458 115 L N 2.626 123.805 121.223 -0.073 0.000 2.309 115 L HA 0.760 5.100 4.340 -0.001 0.000 0.282 115 L C -0.666 176.140 176.870 -0.107 0.000 1.036 115 L CA -0.967 53.799 54.840 -0.124 0.000 0.806 115 L CB 1.508 43.489 42.059 -0.130 0.000 1.220 115 L HN 0.302 nan 8.230 nan 0.000 0.429 116 V N 3.573 123.406 119.914 -0.135 0.000 2.588 116 V HA 0.427 4.547 4.120 -0.001 0.000 0.304 116 V C -0.402 175.672 176.094 -0.034 0.000 1.042 116 V CA -0.707 61.479 62.300 -0.190 0.000 0.877 116 V CB 2.543 34.055 31.823 -0.519 0.000 0.996 116 V HN 0.465 nan 8.190 nan 0.000 0.425 117 V N 4.620 124.522 119.914 -0.020 0.000 2.513 117 V HA 0.606 4.725 4.120 -0.001 0.000 0.299 117 V C -0.534 175.512 176.094 -0.080 0.000 1.035 117 V CA -0.222 62.130 62.300 0.086 0.000 0.889 117 V CB 1.567 33.449 31.823 0.099 0.000 0.988 117 V HN 0.915 nan 8.190 nan 0.000 0.440 118 H N 3.808 122.969 119.070 0.152 0.000 2.595 118 H HA 0.380 4.936 4.556 -0.001 0.000 0.346 118 H C 0.837 176.308 175.328 0.239 0.000 1.181 118 H CA -0.361 55.790 56.048 0.173 0.000 1.242 118 H CB 2.338 32.224 29.762 0.206 0.000 1.652 118 H HN 0.474 nan 8.280 nan 0.000 0.548 119 V N 0.795 120.894 119.914 0.308 0.000 2.287 119 V HA -0.200 3.920 4.120 -0.001 0.000 0.248 119 V C 0.585 176.823 176.094 0.240 0.000 1.053 119 V CA 1.819 64.274 62.300 0.260 0.000 1.027 119 V CB -0.256 31.662 31.823 0.157 0.000 0.646 119 V HN 0.677 nan 8.190 nan 0.000 0.447 120 D N -1.328 119.166 120.400 0.156 0.000 2.449 120 D HA 0.304 4.944 4.640 -0.001 0.000 0.250 120 D C -0.155 176.134 176.300 -0.018 0.000 1.050 120 D CA -0.599 53.405 54.000 0.007 0.000 1.024 120 D CB 1.182 41.979 40.800 -0.003 0.000 1.218 120 D HN 0.311 nan 8.370 nan 0.000 0.566 121 E N 0.577 120.727 120.200 -0.084 0.000 2.413 121 E HA -0.036 4.313 4.350 -0.001 0.000 0.263 121 E C -0.617 175.993 176.600 0.016 0.000 1.015 121 E CA -0.321 56.053 56.400 -0.043 0.000 0.916 121 E CB 0.646 30.314 29.700 -0.053 0.000 0.947 121 E HN 0.173 nan 8.360 nan 0.000 0.440 122 D N 3.176 123.622 120.400 0.076 0.000 2.325 122 D HA -0.028 4.611 4.640 -0.001 0.000 0.251 122 D C 0.040 176.415 176.300 0.125 0.000 1.196 122 D CA -0.424 53.661 54.000 0.142 0.000 0.866 122 D CB 0.942 41.917 40.800 0.292 0.000 1.101 122 D HN 0.498 nan 8.370 nan 0.000 0.476 123 D N 3.947 124.407 120.400 0.101 0.000 2.336 123 D HA -0.072 4.568 4.640 -0.001 0.000 0.229 123 D C 1.233 177.607 176.300 0.122 0.000 1.061 123 D CA -0.086 53.970 54.000 0.093 0.000 0.875 123 D CB -0.528 40.319 40.800 0.080 0.000 0.904 123 D HN 0.576 nan 8.370 nan 0.000 0.525 124 L N -1.608 119.728 121.223 0.188 0.000 4.232 124 L HA -0.239 4.100 4.340 -0.001 0.000 0.415 124 L C 1.389 178.312 176.870 0.089 0.000 1.168 124 L CA 0.230 55.142 54.840 0.120 0.000 0.966 124 L CB -2.084 40.006 42.059 0.053 0.000 2.052 124 L HN 0.432 nan 8.230 nan 0.000 0.887 125 G N -0.441 108.477 108.800 0.197 0.000 2.176 125 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.253 125 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.253 125 G C 0.678 175.621 174.900 0.072 0.000 0.979 125 G CA 0.471 45.653 45.100 0.136 0.000 0.641 125 G HN 0.489 nan 8.290 nan 0.000 0.530 126 R N 0.044 120.586 120.500 0.070 0.000 2.472 126 R HA 0.317 4.656 4.340 -0.001 0.000 0.279 126 R C 2.309 178.645 176.300 0.060 0.000 0.953 126 R CA 0.496 56.625 56.100 0.047 0.000 1.088 126 R CB 0.411 30.731 30.300 0.033 0.000 1.197 126 R HN 0.272 nan 8.270 nan 0.000 0.536 127 G N 0.114 108.975 108.800 0.101 0.000 2.650 127 G HA2 0.038 3.998 3.960 -0.001 0.000 0.214 127 G HA3 0.038 3.998 3.960 -0.001 0.000 0.214 127 G C 1.012 175.971 174.900 0.098 0.000 1.136 127 G CA 0.517 45.712 45.100 0.158 0.000 0.789 127 G HN 0.397 nan 8.290 nan 0.000 0.536 128 G N -0.336 108.485 108.800 0.036 0.000 2.160 128 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.251 128 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.251 128 G C 0.175 174.982 174.900 -0.156 0.000 1.008 128 G CA 0.278 45.340 45.100 -0.064 0.000 0.724 128 G HN 0.657 nan 8.290 nan 0.000 0.514 129 H N -0.807 118.260 119.070 -0.005 0.000 2.525 129 H HA 0.331 4.887 4.556 -0.001 0.000 0.340 129 H C 1.218 176.537 175.328 -0.014 0.000 1.168 129 H CA -0.038 56.005 56.048 -0.009 0.000 1.247 129 H CB 1.440 31.195 29.762 -0.011 0.000 1.568 129 H HN 0.306 nan 8.280 nan 0.000 0.536 130 E N 0.753 121.015 120.200 0.103 0.000 2.118 130 E HA -0.185 4.164 4.350 -0.001 0.000 0.195 130 E C 0.913 177.531 176.600 0.030 0.000 0.992 130 E CA 1.167 57.595 56.400 0.047 0.000 0.804 130 E CB 0.320 30.039 29.700 0.032 0.000 0.741 130 E HN 0.469 nan 8.360 nan 0.000 0.458 131 Q N -0.165 119.653 119.800 0.030 0.000 2.403 131 Q HA 0.072 4.411 4.340 -0.001 0.000 0.203 131 Q C 1.966 177.936 176.000 -0.050 0.000 0.932 131 Q CA 0.228 56.012 55.803 -0.031 0.000 0.945 131 Q CB 0.707 29.407 28.738 -0.063 0.000 1.045 131 Q HN 0.175 nan 8.270 nan 0.000 0.511 132 S N 1.432 117.142 115.700 0.017 0.000 2.365 132 S HA -0.138 4.332 4.470 -0.001 0.000 0.225 132 S C 1.527 176.141 174.600 0.023 0.000 1.039 132 S CA 1.333 59.549 58.200 0.026 0.000 1.033 132 S CB 0.006 63.259 63.200 0.089 0.000 0.887 132 S HN 0.353 nan 8.310 nan 0.000 0.447 133 K N 0.228 120.641 120.400 0.021 0.000 2.458 133 K HA 0.286 4.605 4.320 -0.001 0.000 0.194 133 K C 1.116 177.732 176.600 0.026 0.000 1.024 133 K CA 0.199 56.507 56.287 0.035 0.000 1.108 133 K CB 0.081 32.590 32.500 0.015 0.000 0.846 133 K HN 0.397 nan 8.250 nan 0.000 0.518 134 I N -0.924 119.617 120.570 -0.048 0.000 3.136 134 I HA -0.075 4.094 4.170 -0.001 0.000 0.262 134 I C 1.781 177.694 176.117 -0.340 0.000 1.132 134 I CA 0.836 62.080 61.300 -0.094 0.000 1.450 134 I CB 0.512 38.445 38.000 -0.112 0.000 1.315 134 I HN 0.084 nan 8.210 nan 0.000 0.460 135 T N -3.130 111.112 114.554 -0.520 0.000 3.087 135 T HA 0.345 4.694 4.350 -0.001 0.000 0.283 135 T C 1.376 175.556 174.700 -0.867 0.000 0.956 135 T CA 0.474 62.096 62.100 -0.796 0.000 0.894 135 T CB 0.964 69.565 68.868 -0.444 0.000 1.160 135 T HN 0.456 nan 8.240 nan 0.000 0.532 136 G N 2.430 110.787 108.800 -0.739 0.000 2.148 136 G HA2 -0.344 3.615 3.960 -0.001 0.000 0.254 136 G HA3 -0.344 3.615 3.960 -0.001 0.000 0.254 136 G C 0.355 175.175 174.900 -0.133 0.000 0.981 136 G CA 0.383 45.316 45.100 -0.279 0.000 0.670 136 G HN 1.081 nan 8.290 nan 0.000 0.528 137 N N -1.631 116.965 118.700 -0.174 0.000 2.716 137 N HA -0.147 4.592 4.740 -0.001 0.000 0.250 137 N C 1.279 176.711 175.510 -0.130 0.000 1.033 137 N CA 2.046 55.002 53.050 -0.156 0.000 0.727 137 N CB -1.164 37.191 38.487 -0.219 0.000 0.950 137 N HN 1.677 nan 8.380 nan 0.000 0.541 138 A N -0.304 122.437 122.820 -0.131 0.000 2.251 138 A HA 0.540 4.859 4.320 -0.001 0.000 0.209 138 A C 1.681 179.275 177.584 0.016 0.000 1.187 138 A CA 1.156 53.138 52.037 -0.091 0.000 0.823 138 A CB -0.507 18.372 19.000 -0.203 0.000 0.846 138 A HN 1.507 nan 8.150 nan 0.000 0.486 139 G N -1.205 107.612 108.800 0.027 0.000 2.598 139 G HA2 0.144 4.103 3.960 -0.001 0.000 0.244 139 G HA3 0.144 4.103 3.960 -0.001 0.000 0.244 139 G C 0.626 175.677 174.900 0.253 0.000 1.302 139 G CA -0.229 44.935 45.100 0.106 0.000 0.903 139 G HN 1.417 nan 8.290 nan 0.000 0.575 140 G N -0.810 108.106 108.800 0.193 0.000 2.653 140 G HA2 0.527 4.486 3.960 -0.001 0.000 0.265 140 G HA3 0.527 4.486 3.960 -0.001 0.000 0.265 140 G C 0.125 175.125 174.900 0.166 0.000 1.237 140 G CA -0.171 45.031 45.100 0.170 0.000 0.946 140 G HN 0.751 nan 8.290 nan 0.000 0.522 141 R N 0.103 120.617 120.500 0.024 0.000 2.288 141 R HA 0.319 4.659 4.340 -0.001 0.000 0.326 141 R C 0.796 177.045 176.300 -0.085 0.000 0.959 141 R CA -0.534 55.482 56.100 -0.140 0.000 0.834 141 R CB 1.567 31.761 30.300 -0.176 0.000 1.157 141 R HN 0.362 nan 8.270 nan 0.000 0.470 142 L N 1.420 122.593 121.223 -0.084 0.000 2.162 142 L HA 0.211 4.550 4.340 -0.001 0.000 0.205 142 L C 0.761 177.591 176.870 -0.067 0.000 1.086 142 L CA 0.746 55.553 54.840 -0.054 0.000 0.778 142 L CB 0.124 42.152 42.059 -0.051 0.000 0.928 142 L HN 0.656 nan 8.230 nan 0.000 0.446 143 A N -1.366 121.401 122.820 -0.088 0.000 2.608 143 A HA 0.604 4.923 4.320 -0.001 0.000 0.292 143 A C -1.342 176.191 177.584 -0.085 0.000 1.066 143 A CA -0.518 51.476 52.037 -0.072 0.000 0.676 143 A CB 1.091 20.060 19.000 -0.053 0.000 1.277 143 A HN 0.210 nan 8.150 nan 0.000 0.413 144 c N -0.880 117.679 118.600 -0.068 0.000 3.311 144 c HA 1.046 5.616 4.570 -0.001 0.000 0.325 144 c C 0.045 174.108 174.090 -0.046 0.000 1.352 144 c CA -0.021 56.264 56.329 -0.074 0.000 1.308 144 c CB 1.210 43.650 42.510 -0.118 0.000 1.619 144 c HN 2.489 nan 8.230 nan 0.000 0.469 145 G N 0.098 108.874 108.800 -0.041 0.000 2.698 145 G HA2 0.633 4.592 3.960 -0.001 0.000 0.293 145 G HA3 0.633 4.592 3.960 -0.001 0.000 0.293 145 G C -1.503 173.377 174.900 -0.034 0.000 1.437 145 G CA -0.533 44.548 45.100 -0.032 0.000 0.852 145 G HN 1.288 nan 8.290 nan 0.000 0.499 146 V N 1.448 121.344 119.914 -0.029 0.000 2.614 146 V HA 0.246 4.365 4.120 -0.001 0.000 0.291 146 V C 0.601 176.674 176.094 -0.036 0.000 1.049 146 V CA -0.232 62.051 62.300 -0.029 0.000 1.038 146 V CB 1.175 32.986 31.823 -0.020 0.000 0.980 146 V HN 0.528 nan 8.190 nan 0.000 0.481 147 I N 4.467 125.010 120.570 -0.045 0.000 2.379 147 I HA 0.421 4.590 4.170 -0.001 0.000 0.290 147 I C 0.959 177.054 176.117 -0.037 0.000 1.063 147 I CA 0.553 61.825 61.300 -0.046 0.000 1.351 147 I CB 0.556 38.520 38.000 -0.059 0.000 1.410 147 I HN 0.747 nan 8.210 nan 0.000 0.505 148 G N 6.566 115.347 108.800 -0.031 0.000 2.473 148 G HA2 0.680 4.640 3.960 -0.001 0.000 0.321 148 G HA3 0.680 4.640 3.960 -0.001 0.000 0.321 148 G C -0.484 174.414 174.900 -0.004 0.000 1.200 148 G CA -0.815 44.274 45.100 -0.018 0.000 0.963 148 G HN 0.467 nan 8.290 nan 0.000 0.483 149 I N 0.886 121.461 120.570 0.007 0.000 2.556 149 I HA 0.263 4.433 4.170 -0.001 0.000 0.284 149 I C 0.905 177.043 176.117 0.035 0.000 1.114 149 I CA 0.353 61.669 61.300 0.027 0.000 1.418 149 I CB 1.331 39.345 38.000 0.024 0.000 1.394 149 I HN 0.390 nan 8.210 nan 0.000 0.552 150 T N 5.496 120.089 114.554 0.065 0.000 2.831 150 T HA 0.357 4.706 4.350 -0.001 0.000 0.287 150 T C -0.276 174.459 174.700 0.058 0.000 1.070 150 T CA -0.898 61.240 62.100 0.063 0.000 1.010 150 T CB 1.348 70.266 68.868 0.083 0.000 1.264 150 T HN 0.639 nan 8.240 nan 0.000 0.532 151 K N 0.000 120.412 120.400 0.020 0.000 2.780 151 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 151 K CA 0.000 56.263 56.287 -0.040 0.000 0.838 151 K CB 0.000 32.478 32.500 -0.036 0.000 1.064 151 K HN 0.000 nan 8.250 nan 0.000 0.543