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 3lzl_1_A DATA FIRST_RESID 2 DATA SEQUENCE GEVPIGDPKE LNGMEIAAVY LQPIEMEPRG IDLAASLADI HLEADIHALK DATA SEQUENCE NNPNGFPEGF WMPYLTIAYE LKNTDTGAIK RGTLMPMVAD DGPHYGANIA DATA SEQUENCE MEKDKKGGFG VGNYELTFYI SNPEKQGFGR HVDEETGVGK WFEPFKVDYK DATA SEQUENCE FKYTGTP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.840 174.900 -0.099 0.000 0.946 2 G CA 0.000 45.060 45.100 -0.066 0.000 0.502 3 E N 0.030 120.158 120.200 -0.121 0.000 2.179 3 E HA 0.598 4.947 4.350 -0.001 0.000 0.275 3 E C -0.081 176.373 176.600 -0.243 0.000 0.945 3 E CA -0.699 55.594 56.400 -0.177 0.000 0.792 3 E CB 2.745 32.360 29.700 -0.142 0.000 1.125 3 E HN 0.091 nan 8.360 nan 0.000 0.397 4 V N 4.847 124.503 119.914 -0.430 0.000 2.383 4 V HA 0.324 4.444 4.120 -0.001 0.000 0.275 4 V C -2.165 173.696 176.094 -0.389 0.000 1.036 4 V CA -2.028 59.963 62.300 -0.515 0.000 0.889 4 V CB 1.006 32.221 31.823 -1.013 0.000 0.985 4 V HN 0.584 nan 8.190 nan 0.000 0.459 5 P HA 0.332 nan 4.420 nan 0.000 0.275 5 P C -0.594 176.616 177.300 -0.150 0.000 1.227 5 P CA -0.075 62.933 63.100 -0.153 0.000 0.781 5 P CB 0.696 32.353 31.700 -0.071 0.000 0.906 6 I N 2.217 122.650 120.570 -0.229 0.000 2.359 6 I HA 0.415 4.584 4.170 -0.001 0.000 0.284 6 I C 1.145 177.202 176.117 -0.100 0.000 1.018 6 I CA 0.029 61.138 61.300 -0.318 0.000 1.173 6 I CB 0.493 38.046 38.000 -0.746 0.000 1.326 6 I HN 0.614 nan 8.210 nan 0.000 0.462 7 G N 6.168 115.039 108.800 0.119 0.000 2.575 7 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.267 7 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.267 7 G C -0.690 174.325 174.900 0.191 0.000 1.264 7 G CA -0.435 44.799 45.100 0.224 0.000 0.935 7 G HN 0.553 nan 8.290 nan 0.000 0.568 8 D N 2.169 122.707 120.400 0.231 0.000 2.248 8 D HA 0.580 5.219 4.640 -0.001 0.000 0.246 8 D C -1.961 174.473 176.300 0.223 0.000 1.027 8 D CA -0.853 53.242 54.000 0.159 0.000 0.853 8 D CB 1.708 42.559 40.800 0.085 0.000 1.243 8 D HN 0.351 nan 8.370 nan 0.000 0.462 9 P HA 0.210 nan 4.420 nan 0.000 0.272 9 P C -0.750 176.625 177.300 0.125 0.000 1.223 9 P CA -0.457 62.771 63.100 0.213 0.000 0.784 9 P CB 1.113 32.902 31.700 0.147 0.000 0.923 10 K N 0.965 121.440 120.400 0.125 0.000 2.259 10 K HA 0.431 4.751 4.320 -0.001 0.000 0.249 10 K C -0.281 176.348 176.600 0.049 0.000 0.942 10 K CA -0.497 55.814 56.287 0.040 0.000 0.816 10 K CB 1.809 34.298 32.500 -0.018 0.000 1.155 10 K HN 0.342 nan 8.250 nan 0.000 0.428 11 E N 3.280 123.485 120.200 0.008 0.000 2.155 11 E HA 0.500 4.849 4.350 -0.001 0.000 0.264 11 E C -1.009 175.557 176.600 -0.056 0.000 0.886 11 E CA -0.677 55.721 56.400 -0.003 0.000 0.752 11 E CB 1.106 30.812 29.700 0.010 0.000 1.133 11 E HN 0.478 nan 8.360 nan 0.000 0.414 12 L N 0.188 121.350 121.223 -0.102 0.000 2.653 12 L HA 0.503 4.842 4.340 -0.001 0.000 0.257 12 L C -0.784 175.923 176.870 -0.271 0.000 0.969 12 L CA -1.047 53.672 54.840 -0.201 0.000 0.869 12 L CB 1.406 43.283 42.059 -0.304 0.000 1.439 12 L HN 0.492 nan 8.230 nan 0.000 0.414 13 N N 1.032 119.579 118.700 -0.256 0.000 2.708 13 N HA -0.175 4.564 4.740 -0.001 0.000 0.249 13 N C 0.905 176.397 175.510 -0.031 0.000 1.097 13 N CA 0.998 53.937 53.050 -0.185 0.000 0.710 13 N CB -0.973 37.222 38.487 -0.486 0.000 1.032 13 N HN 1.455 nan 8.380 nan 0.000 0.551 14 G N -1.467 107.321 108.800 -0.021 0.000 2.159 14 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.256 14 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.256 14 G C -0.034 174.894 174.900 0.046 0.000 0.977 14 G CA 0.723 45.842 45.100 0.033 0.000 0.652 14 G HN 0.400 nan 8.290 nan 0.000 0.531 15 M N -0.148 119.457 119.600 0.008 0.000 2.518 15 M HA 0.480 4.960 4.480 -0.001 0.000 0.300 15 M C -0.301 176.029 176.300 0.051 0.000 1.175 15 M CA -0.714 54.608 55.300 0.036 0.000 0.890 15 M CB 2.455 35.058 32.600 0.004 0.000 1.710 15 M HN 0.197 nan 8.290 nan 0.000 0.453 16 E N 3.172 123.437 120.200 0.107 0.000 2.174 16 E HA 0.518 4.867 4.350 -0.001 0.000 0.282 16 E C -1.594 175.106 176.600 0.168 0.000 0.992 16 E CA -0.353 56.127 56.400 0.133 0.000 0.803 16 E CB 0.971 30.765 29.700 0.158 0.000 1.090 16 E HN 0.611 nan 8.360 nan 0.000 0.396 17 I N 3.970 124.652 120.570 0.188 0.000 2.448 17 I HA 0.468 4.637 4.170 -0.001 0.000 0.281 17 I C -0.430 175.891 176.117 0.340 0.000 1.027 17 I CA -0.627 60.829 61.300 0.261 0.000 1.111 17 I CB 1.523 39.701 38.000 0.297 0.000 1.236 17 I HN 0.482 nan 8.210 nan 0.000 0.452 18 A N 4.808 127.795 122.820 0.279 0.000 2.384 18 A HA 0.985 5.304 4.320 -0.001 0.000 0.312 18 A C -0.834 176.786 177.584 0.061 0.000 1.113 18 A CA -0.603 51.544 52.037 0.183 0.000 0.779 18 A CB 1.848 20.927 19.000 0.132 0.000 1.307 18 A HN 0.749 nan 8.150 nan 0.000 0.436 19 A N 0.270 122.960 122.820 -0.217 0.000 2.386 19 A HA 0.824 5.143 4.320 -0.001 0.000 0.311 19 A C -0.393 177.034 177.584 -0.262 0.000 1.068 19 A CA -0.051 51.813 52.037 -0.288 0.000 0.743 19 A CB 1.266 19.789 19.000 -0.794 0.000 1.258 19 A HN 2.332 nan 8.150 nan 0.000 0.429 20 V N -0.461 119.336 119.914 -0.195 0.000 3.114 20 V HA 0.922 5.041 4.120 -0.001 0.000 0.308 20 V C -1.084 174.925 176.094 -0.141 0.000 1.168 20 V CA -0.922 61.258 62.300 -0.200 0.000 1.015 20 V CB 1.313 33.037 31.823 -0.166 0.000 1.050 20 V HN 1.510 nan 8.190 nan 0.000 0.433 21 Y N 2.680 122.855 120.300 -0.208 0.000 2.536 21 Y HA 0.930 5.479 4.550 -0.001 0.000 0.347 21 Y C -0.871 174.988 175.900 -0.068 0.000 1.000 21 Y CA -1.149 56.859 58.100 -0.153 0.000 1.051 21 Y CB 1.757 40.121 38.460 -0.161 0.000 1.259 21 Y HN 1.000 nan 8.280 nan 0.000 0.468 22 L N -0.088 121.221 121.223 0.144 0.000 2.332 22 L HA 0.602 4.941 4.340 -0.001 0.000 0.242 22 L C -0.596 176.381 176.870 0.178 0.000 1.127 22 L CA -1.624 53.266 54.840 0.083 0.000 0.948 22 L CB 1.209 43.273 42.059 0.008 0.000 1.553 22 L HN 0.804 nan 8.230 nan 0.000 0.419 23 Q N -0.460 119.404 119.800 0.106 0.000 2.474 23 Q HA 0.360 4.700 4.340 -0.001 0.000 0.256 23 Q C -2.624 173.423 176.000 0.078 0.000 1.048 23 Q CA -1.379 54.481 55.803 0.095 0.000 0.922 23 Q CB -0.152 28.615 28.738 0.047 0.000 1.288 23 Q HN 0.401 nan 8.270 nan 0.000 0.484 24 P HA 0.019 nan 4.420 nan 0.000 0.267 24 P C -0.696 176.577 177.300 -0.045 0.000 1.200 24 P CA 0.171 63.293 63.100 0.037 0.000 0.772 24 P CB 0.318 32.038 31.700 0.033 0.000 0.855 25 I N -1.766 118.721 120.570 -0.138 0.000 3.067 25 I HA 0.578 4.747 4.170 -0.001 0.000 0.312 25 I C -0.500 175.531 176.117 -0.143 0.000 1.073 25 I CA -0.815 60.360 61.300 -0.209 0.000 1.016 25 I CB 1.588 39.331 38.000 -0.427 0.000 1.227 25 I HN 0.048 nan 8.210 nan 0.000 0.456 26 E N 3.783 123.914 120.200 -0.115 0.000 2.113 26 E HA 0.397 4.747 4.350 -0.001 0.000 0.273 26 E C -1.281 175.272 176.600 -0.079 0.000 0.924 26 E CA -0.384 55.971 56.400 -0.075 0.000 0.764 26 E CB 1.944 31.612 29.700 -0.053 0.000 1.104 26 E HN 0.687 nan 8.360 nan 0.000 0.406 27 M N 2.459 122.025 119.600 -0.058 0.000 2.404 27 M HA 0.271 4.751 4.480 -0.001 0.000 0.338 27 M C -0.618 175.660 176.300 -0.037 0.000 1.150 27 M CA -0.403 54.866 55.300 -0.051 0.000 1.016 27 M CB 1.436 34.020 32.600 -0.026 0.000 1.672 27 M HN 0.317 nan 8.290 nan 0.000 0.448 28 E N 4.290 124.465 120.200 -0.042 0.000 2.207 28 E HA 0.505 4.855 4.350 -0.001 0.000 0.270 28 E C -2.306 174.272 176.600 -0.037 0.000 0.927 28 E CA -1.881 54.499 56.400 -0.034 0.000 0.799 28 E CB 1.336 31.015 29.700 -0.035 0.000 1.172 28 E HN 0.506 nan 8.360 nan 0.000 0.404 29 P HA 0.120 nan 4.420 nan 0.000 0.272 29 P C -0.527 176.765 177.300 -0.013 0.000 1.223 29 P CA -0.314 62.775 63.100 -0.018 0.000 0.784 29 P CB 0.738 32.430 31.700 -0.014 0.000 0.923 30 R N 0.309 120.802 120.500 -0.011 0.000 2.637 30 R HA 0.402 4.742 4.340 -0.001 0.000 0.269 30 R C 1.228 177.527 176.300 -0.002 0.000 1.089 30 R CA 0.317 56.412 56.100 -0.007 0.000 1.177 30 R CB -0.417 29.879 30.300 -0.007 0.000 1.091 30 R HN 0.899 nan 8.270 nan 0.000 0.540 31 G N 0.327 109.128 108.800 0.001 0.000 2.143 31 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.249 31 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.249 31 G C 0.463 175.367 174.900 0.007 0.000 0.981 31 G CA 0.166 45.269 45.100 0.004 0.000 0.665 31 G HN 0.461 nan 8.290 nan 0.000 0.528 32 I N -0.205 120.371 120.570 0.010 0.000 3.632 32 I HA 0.245 4.415 4.170 -0.001 0.000 0.246 32 I C 1.012 177.144 176.117 0.024 0.000 1.125 32 I CA 0.325 61.633 61.300 0.014 0.000 1.519 32 I CB -1.035 36.973 38.000 0.013 0.000 1.555 32 I HN 0.132 nan 8.210 nan 0.000 0.452 33 D N 2.056 122.475 120.400 0.031 0.000 2.382 33 D HA 0.161 4.800 4.640 -0.001 0.000 0.245 33 D C -0.048 176.275 176.300 0.039 0.000 1.120 33 D CA -0.251 53.779 54.000 0.050 0.000 0.890 33 D CB 0.757 41.598 40.800 0.069 0.000 1.201 33 D HN -0.083 nan 8.370 nan 0.000 0.433 34 L N 3.258 124.506 121.223 0.042 0.000 2.615 34 L HA 0.166 4.505 4.340 -0.001 0.000 0.284 34 L C -0.013 176.873 176.870 0.028 0.000 1.237 34 L CA 0.060 54.918 54.840 0.030 0.000 0.905 34 L CB -0.331 41.744 42.059 0.027 0.000 1.149 34 L HN 0.516 nan 8.230 nan 0.000 0.499 35 A N 4.839 127.669 122.820 0.017 0.000 2.565 35 A HA 0.377 4.696 4.320 -0.001 0.000 0.237 35 A C 1.525 179.116 177.584 0.012 0.000 1.053 35 A CA 0.424 52.467 52.037 0.010 0.000 0.755 35 A CB -0.127 18.877 19.000 0.007 0.000 0.980 35 A HN 1.312 nan 8.150 nan 0.000 0.506 36 A N 2.321 125.144 122.820 0.005 0.000 1.917 36 A HA -0.170 4.149 4.320 -0.001 0.000 0.219 36 A C 2.432 180.022 177.584 0.010 0.000 1.182 36 A CA 2.665 54.705 52.037 0.005 0.000 0.633 36 A CB -1.136 17.858 19.000 -0.011 0.000 0.819 36 A HN 1.844 nan 8.150 nan 0.000 0.448 37 S N -0.522 115.183 115.700 0.008 0.000 2.481 37 S HA 0.055 4.525 4.470 -0.001 0.000 0.231 37 S C 1.556 176.165 174.600 0.015 0.000 0.996 37 S CA 1.178 59.384 58.200 0.011 0.000 0.942 37 S CB -0.490 62.715 63.200 0.008 0.000 0.768 37 S HN 0.459 nan 8.310 nan 0.000 0.520 38 L N 0.717 121.948 121.223 0.014 0.000 2.509 38 L HA 0.384 4.723 4.340 -0.001 0.000 0.222 38 L C 1.301 178.179 176.870 0.013 0.000 1.123 38 L CA 0.168 55.016 54.840 0.014 0.000 0.856 38 L CB -0.416 41.650 42.059 0.011 0.000 0.985 38 L HN 0.397 nan 8.230 nan 0.000 0.456 39 A N -0.724 122.106 122.820 0.015 0.000 2.288 39 A HA 0.384 4.703 4.320 -0.001 0.000 0.328 39 A C 0.059 177.656 177.584 0.023 0.000 1.123 39 A CA -0.500 51.544 52.037 0.011 0.000 0.861 39 A CB 0.920 19.933 19.000 0.021 0.000 1.272 39 A HN 0.055 nan 8.150 nan 0.000 0.490 40 D N -0.846 119.563 120.400 0.015 0.000 2.469 40 D HA 0.187 4.826 4.640 -0.001 0.000 0.240 40 D C 0.355 176.695 176.300 0.066 0.000 1.087 40 D CA 0.922 54.954 54.000 0.052 0.000 0.876 40 D CB 0.555 41.401 40.800 0.076 0.000 1.160 40 D HN 0.638 nan 8.370 nan 0.000 0.497 41 I N -2.018 118.556 120.570 0.008 0.000 3.074 41 I HA 0.508 4.677 4.170 -0.001 0.000 0.310 41 I C -1.211 174.948 176.117 0.070 0.000 1.153 41 I CA -0.979 60.348 61.300 0.044 0.000 0.993 41 I CB 2.797 40.740 38.000 -0.095 0.000 1.237 41 I HN -0.330 nan 8.210 nan 0.000 0.443 42 H N 3.466 122.536 119.070 0.000 0.000 2.541 42 H HA 0.619 5.174 4.556 -0.001 0.000 0.316 42 H C -1.431 173.870 175.328 -0.044 0.000 1.043 42 H CA -0.491 55.538 56.048 -0.032 0.000 1.232 42 H CB 1.559 31.305 29.762 -0.026 0.000 1.406 42 H HN 0.650 nan 8.280 nan 0.000 0.469 43 L N 4.640 125.637 121.223 -0.376 0.000 2.292 43 L HA 0.390 4.729 4.340 -0.001 0.000 0.284 43 L C -0.674 175.956 176.870 -0.400 0.000 1.065 43 L CA 0.006 54.651 54.840 -0.325 0.000 0.806 43 L CB 0.900 42.733 42.059 -0.376 0.000 1.175 43 L HN 0.738 nan 8.230 nan 0.000 0.431 44 E N 3.895 123.949 120.200 -0.243 0.000 2.222 44 E HA 0.702 5.051 4.350 -0.001 0.000 0.267 44 E C -1.196 175.367 176.600 -0.062 0.000 0.884 44 E CA -1.041 55.242 56.400 -0.194 0.000 0.764 44 E CB 1.859 31.373 29.700 -0.309 0.000 1.169 44 E HN 0.749 nan 8.360 nan 0.000 0.413 45 A N 2.952 125.747 122.820 -0.042 0.000 2.260 45 A HA 0.338 4.657 4.320 -0.001 0.000 0.314 45 A C -0.831 176.834 177.584 0.137 0.000 1.257 45 A CA -0.713 51.304 52.037 -0.033 0.000 0.871 45 A CB 0.520 19.219 19.000 -0.502 0.000 1.166 45 A HN 0.492 nan 8.150 nan 0.000 0.522 46 D N 2.578 123.075 120.400 0.162 0.000 2.412 46 D HA 0.476 5.115 4.640 -0.001 0.000 0.224 46 D C -0.605 175.827 176.300 0.220 0.000 1.093 46 D CA 0.456 54.600 54.000 0.240 0.000 0.850 46 D CB 0.947 41.898 40.800 0.253 0.000 1.046 46 D HN 0.434 nan 8.370 nan 0.000 0.507 47 I N 2.914 123.523 120.570 0.065 0.000 2.439 47 I HA 0.274 4.444 4.170 -0.001 0.000 0.283 47 I C -0.601 175.320 176.117 -0.327 0.000 1.023 47 I CA -0.629 60.660 61.300 -0.018 0.000 1.100 47 I CB 1.215 39.204 38.000 -0.018 0.000 1.238 47 I HN 0.218 nan 8.210 nan 0.000 0.445 48 H N 3.254 122.418 119.070 0.156 0.000 2.895 48 H HA 0.680 5.236 4.556 -0.001 0.000 0.373 48 H C -0.166 175.237 175.328 0.124 0.000 1.174 48 H CA -0.681 55.467 56.048 0.166 0.000 1.144 48 H CB 1.795 31.680 29.762 0.205 0.000 1.793 48 H HN 0.680 nan 8.280 nan 0.000 0.551 49 A N 2.474 125.453 122.820 0.266 0.000 2.477 49 A HA 0.314 4.634 4.320 -0.001 0.000 0.246 49 A C 0.051 177.744 177.584 0.181 0.000 1.078 49 A CA -0.340 51.819 52.037 0.204 0.000 0.770 49 A CB -0.173 18.986 19.000 0.265 0.000 1.011 49 A HN 0.578 nan 8.150 nan 0.000 0.494 50 L N 1.365 122.663 121.223 0.126 0.000 2.482 50 L HA 0.218 4.557 4.340 -0.001 0.000 0.242 50 L C 0.837 177.752 176.870 0.075 0.000 1.210 50 L CA -0.548 54.346 54.840 0.090 0.000 0.819 50 L CB 0.236 42.331 42.059 0.060 0.000 1.203 50 L HN 0.681 nan 8.230 nan 0.000 0.495 51 K N 1.062 121.493 120.400 0.052 0.000 2.414 51 K HA -0.008 4.311 4.320 -0.001 0.000 0.272 51 K C 0.174 176.789 176.600 0.025 0.000 0.993 51 K CA 0.005 56.312 56.287 0.033 0.000 0.964 51 K CB 0.010 32.524 32.500 0.023 0.000 0.925 51 K HN 0.504 nan 8.250 nan 0.000 0.487 52 N N 1.996 120.704 118.700 0.014 0.000 2.721 52 N HA -0.253 4.486 4.740 -0.001 0.000 0.249 52 N C -0.581 174.936 175.510 0.012 0.000 1.072 52 N CA 0.485 53.537 53.050 0.004 0.000 0.710 52 N CB -1.143 37.344 38.487 -0.001 0.000 0.993 52 N HN 0.739 nan 8.380 nan 0.000 0.547 53 N N 1.564 120.285 118.700 0.034 0.000 2.357 53 N HA -0.037 4.702 4.740 -0.001 0.000 0.257 53 N C -1.117 174.401 175.510 0.014 0.000 1.250 53 N CA -0.356 52.726 53.050 0.054 0.000 0.862 53 N CB 0.852 39.417 38.487 0.130 0.000 1.066 53 N HN 0.138 nan 8.380 nan 0.000 0.468 54 P HA 0.048 nan 4.420 nan 0.000 0.241 54 P C -0.382 176.836 177.300 -0.136 0.000 1.191 54 P CA 0.815 63.879 63.100 -0.060 0.000 0.771 54 P CB 0.180 31.850 31.700 -0.051 0.000 0.929 55 N N -0.419 118.181 118.700 -0.166 0.000 2.238 55 N HA 0.293 5.032 4.740 -0.001 0.000 0.222 55 N C 0.992 176.441 175.510 -0.102 0.000 1.133 55 N CA 0.491 53.343 53.050 -0.329 0.000 0.854 55 N CB 0.164 38.103 38.487 -0.913 0.000 1.041 55 N HN 0.034 nan 8.380 nan 0.000 0.510 56 G N 0.213 108.980 108.800 -0.056 0.000 2.159 56 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.256 56 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.256 56 G C -0.181 174.633 174.900 -0.144 0.000 0.977 56 G CA -0.375 44.660 45.100 -0.109 0.000 0.652 56 G HN 0.258 nan 8.290 nan 0.000 0.531 57 F N 1.699 121.647 119.950 -0.003 0.000 2.427 57 F HA 0.468 4.994 4.527 -0.002 0.000 0.352 57 F C -1.390 174.358 175.800 -0.087 0.000 1.100 57 F CA -2.048 55.971 58.000 0.031 0.000 1.191 57 F CB 1.001 40.096 39.000 0.159 0.000 1.128 57 F HN -0.138 nan 8.300 nan 0.000 0.533 58 P HA -0.069 nan 4.420 nan 0.000 0.265 58 P C -0.384 176.862 177.300 -0.091 0.000 1.193 58 P CA -0.125 62.764 63.100 -0.353 0.000 0.765 58 P CB 0.410 31.496 31.700 -1.023 0.000 0.823 59 E N 2.253 122.444 120.200 -0.015 0.000 2.608 59 E HA -0.001 4.348 4.350 -0.001 0.000 0.259 59 E C 1.188 177.886 176.600 0.162 0.000 0.951 59 E CA 1.175 57.624 56.400 0.082 0.000 0.945 59 E CB -0.473 29.257 29.700 0.050 0.000 0.916 59 E HN 0.776 nan 8.360 nan 0.000 0.477 60 G N 3.997 112.941 108.800 0.241 0.000 2.253 60 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.251 60 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.251 60 G C 0.074 175.288 174.900 0.524 0.000 0.998 60 G CA 0.076 45.354 45.100 0.297 0.000 0.621 60 G HN 0.510 nan 8.290 nan 0.000 0.524 61 F N 0.406 120.538 119.950 0.302 0.000 2.553 61 F HA 0.484 5.009 4.527 -0.002 0.000 0.356 61 F C 0.992 177.058 175.800 0.445 0.000 1.142 61 F CA -1.305 56.924 58.000 0.381 0.000 1.322 61 F CB 0.202 39.453 39.000 0.418 0.000 1.126 61 F HN 0.236 nan 8.300 nan 0.000 0.599 62 W N 5.677 127.162 121.300 0.308 0.000 2.210 62 W HA 0.200 4.859 4.660 -0.000 0.000 0.330 62 W C -0.621 175.885 176.519 -0.021 0.000 1.334 62 W CA -1.039 56.318 57.345 0.019 0.000 1.227 62 W CB 0.325 29.746 29.460 -0.064 0.000 1.178 62 W HN 0.144 nan 8.180 nan 0.000 0.560 63 M N 10.004 129.136 119.600 -0.781 0.000 2.135 63 M HA 0.211 4.690 4.480 -0.001 0.000 0.345 63 M C -2.057 173.480 176.300 -1.271 0.000 1.340 63 M CA -2.299 52.468 55.300 -0.889 0.000 1.162 63 M CB -0.026 32.240 32.600 -0.557 0.000 1.570 63 M HN 0.216 nan 8.290 nan 0.000 0.454 64 P HA 0.324 nan 4.420 nan 0.000 0.283 64 P C -0.735 176.289 177.300 -0.461 0.000 1.278 64 P CA -0.292 62.200 63.100 -1.013 0.000 0.834 64 P CB 0.938 32.428 31.700 -0.349 0.000 1.150 65 Y N -3.427 116.667 120.300 -0.343 0.000 4.604 65 Y HA -0.226 4.324 4.550 0.000 0.000 0.230 65 Y C 0.520 176.260 175.900 -0.267 0.000 1.066 65 Y CA 0.168 58.133 58.100 -0.224 0.000 1.990 65 Y CB -2.417 35.881 38.460 -0.270 0.000 1.619 65 Y HN 0.194 nan 8.280 nan 0.000 0.649 66 L N 0.434 121.550 121.223 -0.179 0.000 2.417 66 L HA 0.298 4.637 4.340 -0.001 0.000 0.268 66 L C 0.860 177.575 176.870 -0.258 0.000 1.158 66 L CA 0.019 54.675 54.840 -0.306 0.000 0.819 66 L CB 0.818 42.558 42.059 -0.532 0.000 1.112 66 L HN 0.030 nan 8.230 nan 0.000 0.458 67 T N 4.185 118.608 114.554 -0.217 0.000 2.749 67 T HA 0.589 4.938 4.350 -0.001 0.000 0.287 67 T C -0.113 174.460 174.700 -0.213 0.000 0.970 67 T CA -0.168 61.834 62.100 -0.162 0.000 0.980 67 T CB 0.447 69.256 68.868 -0.098 0.000 0.924 67 T HN 0.274 nan 8.240 nan 0.000 0.456 68 I N 2.747 123.185 120.570 -0.220 0.000 2.468 68 I HA 0.619 4.788 4.170 -0.001 0.000 0.285 68 I C 0.061 176.135 176.117 -0.072 0.000 1.039 68 I CA -1.064 60.098 61.300 -0.231 0.000 1.074 68 I CB 1.630 39.353 38.000 -0.462 0.000 1.228 68 I HN 0.618 nan 8.210 nan 0.000 0.436 69 A N 5.931 128.771 122.820 0.032 0.000 2.311 69 A HA 0.888 5.207 4.320 -0.001 0.000 0.334 69 A C -1.233 176.536 177.584 0.309 0.000 1.139 69 A CA -0.366 51.733 52.037 0.102 0.000 0.830 69 A CB 1.210 20.235 19.000 0.042 0.000 1.234 69 A HN 0.709 nan 8.150 nan 0.000 0.483 70 Y N -1.002 119.443 120.300 0.241 0.000 2.576 70 Y HA 0.794 5.343 4.550 -0.001 0.000 0.346 70 Y C -0.634 175.437 175.900 0.284 0.000 1.018 70 Y CA -1.062 57.237 58.100 0.331 0.000 1.050 70 Y CB 1.450 40.106 38.460 0.327 0.000 1.280 70 Y HN 0.729 nan 8.280 nan 0.000 0.474 71 E N 2.701 123.157 120.200 0.426 0.000 2.246 71 E HA 0.521 4.870 4.350 -0.001 0.000 0.266 71 E C -2.417 174.420 176.600 0.395 0.000 0.880 71 E CA -1.008 55.587 56.400 0.325 0.000 0.762 71 E CB 2.047 31.942 29.700 0.326 0.000 1.180 71 E HN 0.791 nan 8.360 nan 0.000 0.416 72 L N 4.655 126.125 121.223 0.411 0.000 2.325 72 L HA 0.490 4.829 4.340 -0.001 0.000 0.281 72 L C -1.292 175.828 176.870 0.416 0.000 1.004 72 L CA -0.340 54.743 54.840 0.405 0.000 0.823 72 L CB 1.319 43.599 42.059 0.369 0.000 1.236 72 L HN 0.471 nan 8.230 nan 0.000 0.415 73 K N 4.115 124.726 120.400 0.352 0.000 2.426 73 K HA 0.339 4.658 4.320 -0.001 0.000 0.254 73 K C -1.167 175.418 176.600 -0.025 0.000 0.936 73 K CA -0.616 55.787 56.287 0.194 0.000 0.801 73 K CB 1.335 33.895 32.500 0.100 0.000 1.139 73 K HN 0.664 nan 8.250 nan 0.000 0.424 74 N N 2.979 121.502 118.700 -0.294 0.000 2.406 74 N HA 0.001 4.740 4.740 -0.001 0.000 0.251 74 N C 0.584 175.827 175.510 -0.445 0.000 1.069 74 N CA 0.127 52.671 53.050 -0.843 0.000 0.947 74 N CB 1.406 39.430 38.487 -0.772 0.000 1.111 74 N HN 0.713 nan 8.380 nan 0.000 0.497 75 T N 0.070 114.390 114.554 -0.390 0.000 3.023 75 T HA -0.015 4.335 4.350 -0.001 0.000 0.266 75 T C 0.817 175.403 174.700 -0.191 0.000 1.093 75 T CA 0.656 62.628 62.100 -0.213 0.000 1.129 75 T CB 0.184 68.964 68.868 -0.148 0.000 0.899 75 T HN 0.333 nan 8.240 nan 0.000 0.491 76 D N 2.328 122.587 120.400 -0.235 0.000 2.103 76 D HA -0.054 4.585 4.640 -0.001 0.000 0.199 76 D C 2.474 178.679 176.300 -0.159 0.000 0.978 76 D CA 2.077 55.976 54.000 -0.169 0.000 0.829 76 D CB -0.511 40.194 40.800 -0.159 0.000 0.981 76 D HN 0.679 nan 8.370 nan 0.000 0.464 77 T N -3.455 110.974 114.554 -0.208 0.000 3.037 77 T HA 0.335 4.684 4.350 -0.001 0.000 0.251 77 T C 1.725 176.314 174.700 -0.186 0.000 1.079 77 T CA 0.976 62.963 62.100 -0.188 0.000 1.067 77 T CB 0.682 69.415 68.868 -0.226 0.000 0.948 77 T HN 0.231 nan 8.240 nan 0.000 0.496 78 G N 1.580 110.261 108.800 -0.199 0.000 2.179 78 G HA2 -0.093 3.866 3.960 -0.001 0.000 0.260 78 G HA3 -0.093 3.866 3.960 -0.001 0.000 0.260 78 G C 0.385 175.186 174.900 -0.165 0.000 0.977 78 G CA 0.005 45.015 45.100 -0.150 0.000 0.641 78 G HN 1.269 nan 8.290 nan 0.000 0.533 79 A N -0.089 122.552 122.820 -0.298 0.000 2.511 79 A HA 0.605 4.925 4.320 -0.001 0.000 0.242 79 A C 0.303 177.802 177.584 -0.142 0.000 1.069 79 A CA 0.710 52.489 52.037 -0.430 0.000 0.763 79 A CB 0.148 18.448 19.000 -1.166 0.000 1.001 79 A HN 0.967 nan 8.150 nan 0.000 0.498 80 I N 2.162 122.823 120.570 0.152 0.000 2.533 80 I HA 0.395 4.564 4.170 -0.001 0.000 0.290 80 I C -0.101 176.277 176.117 0.435 0.000 1.056 80 I CA -0.547 60.938 61.300 0.309 0.000 1.057 80 I CB 2.312 40.405 38.000 0.155 0.000 1.240 80 I HN 0.864 nan 8.210 nan 0.000 0.423 81 K N 5.568 126.191 120.400 0.371 0.000 2.395 81 K HA 0.850 5.169 4.320 -0.001 0.000 0.247 81 K C -1.173 175.449 176.600 0.036 0.000 0.973 81 K CA -1.110 55.254 56.287 0.128 0.000 0.828 81 K CB 2.522 34.951 32.500 -0.118 0.000 1.272 81 K HN 0.474 nan 8.250 nan 0.000 0.439 82 R N 0.158 120.588 120.500 -0.118 0.000 2.807 82 R HA 0.722 5.062 4.340 -0.001 0.000 0.276 82 R C -0.704 175.266 176.300 -0.550 0.000 0.979 82 R CA -0.929 54.964 56.100 -0.346 0.000 0.928 82 R CB 2.370 32.552 30.300 -0.197 0.000 1.191 82 R HN 0.959 nan 8.270 nan 0.000 0.471 83 G N -0.079 108.109 108.800 -1.020 0.000 2.554 83 G HA2 0.340 4.299 3.960 -0.001 0.000 0.306 83 G HA3 0.340 4.299 3.960 -0.001 0.000 0.306 83 G C -1.391 173.263 174.900 -0.410 0.000 1.320 83 G CA -0.513 44.221 45.100 -0.610 0.000 0.800 83 G HN 0.381 nan 8.290 nan 0.000 0.481 84 T N 0.837 115.367 114.554 -0.039 0.000 2.859 84 T HA 0.633 4.982 4.350 -0.001 0.000 0.281 84 T C -0.042 174.782 174.700 0.206 0.000 1.005 84 T CA -0.297 61.849 62.100 0.076 0.000 1.025 84 T CB 1.354 70.235 68.868 0.023 0.000 0.977 84 T HN 0.392 nan 8.240 nan 0.000 0.458 85 L N 2.911 124.223 121.223 0.147 0.000 2.309 85 L HA 0.566 4.905 4.340 -0.001 0.000 0.282 85 L C -0.458 176.491 176.870 0.132 0.000 1.036 85 L CA -0.894 54.008 54.840 0.104 0.000 0.806 85 L CB 1.162 43.226 42.059 0.008 0.000 1.220 85 L HN 0.445 nan 8.230 nan 0.000 0.429 86 M N 4.895 124.577 119.600 0.136 0.000 2.404 86 M HA 0.447 4.926 4.480 -0.001 0.000 0.338 86 M C -2.397 173.959 176.300 0.094 0.000 1.150 86 M CA -1.909 53.465 55.300 0.123 0.000 1.016 86 M CB 1.405 34.044 32.600 0.065 0.000 1.672 86 M HN 0.216 nan 8.290 nan 0.000 0.448 87 P HA 0.341 nan 4.420 nan 0.000 0.276 87 P C -1.315 175.829 177.300 -0.260 0.000 1.235 87 P CA -0.187 62.810 63.100 -0.171 0.000 0.772 87 P CB 0.467 32.140 31.700 -0.045 0.000 0.871 88 M N 1.676 120.973 119.600 -0.505 0.000 2.949 88 M HA 0.574 5.053 4.480 -0.001 0.000 0.270 88 M C -1.960 173.913 176.300 -0.712 0.000 1.221 88 M CA -1.222 53.787 55.300 -0.484 0.000 0.818 88 M CB 1.922 34.323 32.600 -0.331 0.000 1.635 88 M HN 0.046 nan 8.290 nan 0.000 0.492 89 V N 1.025 120.649 119.914 -0.483 0.000 2.680 89 V HA 1.001 5.120 4.120 -0.001 0.000 0.309 89 V C -0.800 175.151 176.094 -0.239 0.000 1.052 89 V CA 0.065 62.112 62.300 -0.422 0.000 0.908 89 V CB 1.666 33.290 31.823 -0.333 0.000 1.001 89 V HN 1.180 nan 8.190 nan 0.000 0.431 90 A N 3.709 126.447 122.820 -0.136 0.000 2.443 90 A HA 0.636 4.955 4.320 -0.001 0.000 0.278 90 A C 0.758 178.309 177.584 -0.056 0.000 1.252 90 A CA 0.165 52.179 52.037 -0.037 0.000 0.816 90 A CB 1.026 20.079 19.000 0.088 0.000 1.369 90 A HN 0.926 nan 8.150 nan 0.000 0.446 91 D N -0.125 120.249 120.400 -0.044 0.000 2.265 91 D HA -0.185 4.454 4.640 -0.001 0.000 0.208 91 D C 0.412 176.686 176.300 -0.043 0.000 0.977 91 D CA 1.637 55.609 54.000 -0.046 0.000 0.871 91 D CB -0.315 40.461 40.800 -0.041 0.000 0.925 91 D HN 0.537 nan 8.370 nan 0.000 0.485 92 D N -0.632 119.747 120.400 -0.034 0.000 2.358 92 D HA 0.308 4.948 4.640 -0.001 0.000 0.224 92 D C 1.175 177.454 176.300 -0.035 0.000 1.123 92 D CA 0.152 54.134 54.000 -0.031 0.000 0.833 92 D CB 0.025 40.809 40.800 -0.027 0.000 0.946 92 D HN 0.387 nan 8.370 nan 0.000 0.505 93 G N 0.811 109.568 108.800 -0.072 0.000 2.610 93 G HA2 -0.110 3.849 3.960 -0.001 0.000 0.304 93 G HA3 -0.110 3.849 3.960 -0.001 0.000 0.304 93 G C -2.935 171.800 174.900 -0.275 0.000 1.309 93 G CA -0.644 44.367 45.100 -0.149 0.000 0.906 93 G HN 0.194 nan 8.290 nan 0.000 0.521 94 P HA 0.380 nan 4.420 nan 0.000 0.278 94 P C -0.464 176.145 177.300 -1.151 0.000 1.238 94 P CA 0.350 62.770 63.100 -1.133 0.000 0.794 94 P CB 1.038 31.660 31.700 -1.797 0.000 0.955 95 H N -0.407 118.097 119.070 -0.945 0.000 2.918 95 H HA 0.372 4.927 4.556 -0.001 0.000 0.303 95 H C -1.515 173.601 175.328 -0.354 0.000 1.380 95 H CA -0.790 55.000 56.048 -0.429 0.000 1.134 95 H CB 0.196 29.866 29.762 -0.154 0.000 1.842 95 H HN 0.233 nan 8.280 nan 0.000 0.533 96 Y N -0.343 120.102 120.300 0.241 0.000 2.341 96 Y HA 0.616 5.165 4.550 -0.002 0.000 0.337 96 Y C 0.707 176.683 175.900 0.127 0.000 1.014 96 Y CA 0.140 58.306 58.100 0.111 0.000 1.111 96 Y CB 2.228 40.688 38.460 -0.000 0.000 1.194 96 Y HN 0.957 nan 8.280 nan 0.000 0.462 97 G N 0.553 109.469 108.800 0.195 0.000 2.684 97 G HA2 0.807 4.766 3.960 -0.001 0.000 0.290 97 G HA3 0.807 4.766 3.960 -0.001 0.000 0.290 97 G C -2.001 172.829 174.900 -0.117 0.000 1.425 97 G CA -0.789 44.285 45.100 -0.044 0.000 0.822 97 G HN 0.801 nan 8.290 nan 0.000 0.482 98 A N 0.401 122.991 122.820 -0.384 0.000 2.540 98 A HA 0.686 5.005 4.320 -0.001 0.000 0.297 98 A C -0.990 176.502 177.584 -0.152 0.000 1.056 98 A CA -0.821 51.135 52.037 -0.136 0.000 0.700 98 A CB 1.421 20.399 19.000 -0.036 0.000 1.280 98 A HN 0.510 nan 8.150 nan 0.000 0.398 99 N N 0.826 119.606 118.700 0.134 0.000 2.513 99 N HA 0.513 5.252 4.740 -0.001 0.000 0.268 99 N C -0.681 174.832 175.510 0.005 0.000 1.180 99 N CA 0.452 53.581 53.050 0.132 0.000 0.948 99 N CB 0.449 39.018 38.487 0.137 0.000 1.083 99 N HN 0.571 nan 8.380 nan 0.000 0.455 100 I N 0.860 121.399 120.570 -0.052 0.000 2.533 100 I HA 0.371 4.540 4.170 -0.001 0.000 0.290 100 I C -0.189 175.860 176.117 -0.113 0.000 1.056 100 I CA -1.169 60.066 61.300 -0.108 0.000 1.057 100 I CB 1.956 39.827 38.000 -0.216 0.000 1.240 100 I HN 0.376 nan 8.210 nan 0.000 0.423 101 A N 6.919 129.674 122.820 -0.108 0.000 2.366 101 A HA 0.614 4.933 4.320 -0.001 0.000 0.272 101 A C 0.347 177.843 177.584 -0.147 0.000 1.135 101 A CA -0.130 51.854 52.037 -0.087 0.000 0.804 101 A CB 0.650 19.617 19.000 -0.055 0.000 1.064 101 A HN 0.757 nan 8.150 nan 0.000 0.499 102 M N 1.090 120.645 119.600 -0.076 0.000 3.178 102 M HA 0.145 4.625 4.480 -0.001 0.000 0.175 102 M C 1.529 177.919 176.300 0.150 0.000 1.704 102 M CA 0.522 55.802 55.300 -0.034 0.000 1.550 102 M CB -1.634 30.832 32.600 -0.223 0.000 0.891 102 M HN 0.781 nan 8.290 nan 0.000 0.568 103 E N 1.235 121.542 120.200 0.180 0.000 2.130 103 E HA -0.153 4.196 4.350 -0.001 0.000 0.196 103 E C 1.591 178.263 176.600 0.120 0.000 0.998 103 E CA 1.405 57.905 56.400 0.167 0.000 0.806 103 E CB -0.240 29.548 29.700 0.147 0.000 0.738 103 E HN 0.375 nan 8.360 nan 0.000 0.459 104 K N 0.810 121.264 120.400 0.088 0.000 2.487 104 K HA -0.007 4.312 4.320 -0.001 0.000 0.192 104 K C 0.159 176.796 176.600 0.062 0.000 1.027 104 K CA 0.049 56.375 56.287 0.064 0.000 1.054 104 K CB 0.161 32.687 32.500 0.044 0.000 0.824 104 K HN 0.104 nan 8.250 nan 0.000 0.510 105 D N 2.017 122.466 120.400 0.080 0.000 2.401 105 D HA -0.021 4.619 4.640 -0.001 0.000 0.254 105 D C 0.517 176.890 176.300 0.122 0.000 1.192 105 D CA 0.390 54.440 54.000 0.084 0.000 0.885 105 D CB 0.961 41.821 40.800 0.100 0.000 1.147 105 D HN -0.048 nan 8.370 nan 0.000 0.478 106 K N 2.616 123.066 120.400 0.084 0.000 2.160 106 K HA -0.178 4.142 4.320 -0.001 0.000 0.206 106 K C 1.712 178.368 176.600 0.093 0.000 1.047 106 K CA 1.209 57.541 56.287 0.074 0.000 0.930 106 K CB 0.237 32.769 32.500 0.054 0.000 0.720 106 K HN 0.391 nan 8.250 nan 0.000 0.450 107 K N 0.031 120.511 120.400 0.134 0.000 2.365 107 K HA -0.006 4.313 4.320 -0.001 0.000 0.199 107 K C 0.801 177.473 176.600 0.121 0.000 1.045 107 K CA 0.541 56.911 56.287 0.139 0.000 0.962 107 K CB 0.059 32.679 32.500 0.201 0.000 0.759 107 K HN 0.342 nan 8.250 nan 0.000 0.469 108 G N -0.421 108.474 108.800 0.159 0.000 2.860 108 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.553 108 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.553 108 G C 0.493 175.400 174.900 0.012 0.000 1.439 108 G CA -0.155 45.007 45.100 0.103 0.000 0.879 108 G HN 0.457 nan 8.290 nan 0.000 0.545 109 G N -2.173 106.588 108.800 -0.066 0.000 2.176 109 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.253 109 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.253 109 G C 0.469 175.131 174.900 -0.397 0.000 0.979 109 G CA 0.978 45.913 45.100 -0.276 0.000 0.641 109 G HN 1.643 nan 8.290 nan 0.000 0.530 110 F N 1.959 121.977 119.950 0.113 0.000 2.928 110 F HA 0.556 5.082 4.527 -0.001 0.000 0.337 110 F C 1.492 177.431 175.800 0.232 0.000 1.259 110 F CA -0.271 57.847 58.000 0.196 0.000 1.267 110 F CB 0.596 39.666 39.000 0.115 0.000 0.986 110 F HN 0.321 nan 8.300 nan 0.000 0.507 111 G N -0.133 108.872 108.800 0.342 0.000 2.543 111 G HA2 0.427 4.386 3.960 -0.001 0.000 0.267 111 G HA3 0.427 4.386 3.960 -0.001 0.000 0.267 111 G C -0.346 174.825 174.900 0.450 0.000 1.406 111 G CA -0.594 44.711 45.100 0.342 0.000 1.048 111 G HN -0.108 nan 8.290 nan 0.000 0.548 112 V N 0.582 120.649 119.914 0.254 0.000 2.617 112 V HA 0.472 4.591 4.120 -0.001 0.000 0.304 112 V C 1.125 177.338 176.094 0.200 0.000 1.040 112 V CA 1.553 63.946 62.300 0.156 0.000 1.149 112 V CB -0.001 31.813 31.823 -0.016 0.000 0.914 112 V HN 1.423 nan 8.190 nan 0.000 0.487 113 G N 4.726 113.677 108.800 0.253 0.000 2.344 113 G HA2 0.113 4.073 3.960 -0.001 0.000 0.282 113 G HA3 0.113 4.073 3.960 -0.001 0.000 0.282 113 G C -1.403 173.554 174.900 0.095 0.000 1.281 113 G CA -0.864 44.300 45.100 0.105 0.000 0.877 113 G HN 0.504 nan 8.290 nan 0.000 0.494 114 N N 0.026 118.653 118.700 -0.121 0.000 2.438 114 N HA 0.623 5.362 4.740 -0.001 0.000 0.282 114 N C -1.531 173.751 175.510 -0.380 0.000 1.037 114 N CA 0.098 53.062 53.050 -0.144 0.000 0.942 114 N CB 1.655 40.074 38.487 -0.115 0.000 1.136 114 N HN 0.389 nan 8.380 nan 0.000 0.481 115 Y N 0.136 120.225 120.300 -0.351 0.000 2.545 115 Y HA 0.312 4.861 4.550 -0.001 0.000 0.348 115 Y C 0.067 175.884 175.900 -0.138 0.000 1.002 115 Y CA -0.784 57.117 58.100 -0.331 0.000 1.039 115 Y CB 1.897 39.940 38.460 -0.696 0.000 1.271 115 Y HN 0.330 nan 8.280 nan 0.000 0.467 116 E N 2.274 122.559 120.200 0.143 0.000 2.187 116 E HA 0.514 4.864 4.350 -0.001 0.000 0.268 116 E C -1.736 175.025 176.600 0.268 0.000 0.896 116 E CA -1.010 55.503 56.400 0.190 0.000 0.766 116 E CB 2.626 32.385 29.700 0.098 0.000 1.142 116 E HN 0.347 nan 8.360 nan 0.000 0.408 117 L N 1.998 123.386 121.223 0.275 0.000 2.341 117 L HA 0.508 4.848 4.340 -0.001 0.000 0.278 117 L C -1.117 175.776 176.870 0.039 0.000 1.005 117 L CA 0.027 54.977 54.840 0.183 0.000 0.818 117 L CB 2.054 44.167 42.059 0.090 0.000 1.259 117 L HN 0.416 nan 8.230 nan 0.000 0.418 118 T N 5.063 119.615 114.554 -0.003 0.000 2.824 118 T HA 0.584 4.934 4.350 -0.001 0.000 0.282 118 T C -0.919 173.704 174.700 -0.128 0.000 0.993 118 T CA -0.110 61.885 62.100 -0.175 0.000 0.967 118 T CB 0.673 69.389 68.868 -0.253 0.000 0.960 118 T HN 0.207 nan 8.240 nan 0.000 0.441 119 F N 2.243 122.100 119.950 -0.155 0.000 2.421 119 F HA 0.519 5.045 4.527 -0.001 0.000 0.337 119 F C -0.315 175.215 175.800 -0.450 0.000 1.105 119 F CA -1.917 55.983 58.000 -0.166 0.000 1.049 119 F CB 0.732 39.694 39.000 -0.062 0.000 1.139 119 F HN 0.500 nan 8.300 nan 0.000 0.479 120 Y N 3.698 124.040 120.300 0.069 0.000 2.345 120 Y HA 0.583 5.132 4.550 -0.001 0.000 0.331 120 Y C -0.148 175.616 175.900 -0.227 0.000 0.959 120 Y CA -0.596 57.444 58.100 -0.100 0.000 1.204 120 Y CB 1.149 39.580 38.460 -0.049 0.000 1.135 120 Y HN 0.327 nan 8.280 nan 0.000 0.477 121 I N 2.875 123.235 120.570 -0.350 0.000 2.436 121 I HA 0.467 4.636 4.170 -0.001 0.000 0.289 121 I C -0.451 175.561 176.117 -0.176 0.000 1.010 121 I CA -0.433 60.607 61.300 -0.435 0.000 1.098 121 I CB 1.850 39.347 38.000 -0.837 0.000 1.266 121 I HN 0.473 nan 8.210 nan 0.000 0.434 122 S N 3.909 119.595 115.700 -0.024 0.000 2.600 122 S HA 0.426 4.895 4.470 -0.001 0.000 0.300 122 S C -0.493 174.085 174.600 -0.037 0.000 1.087 122 S CA -0.872 57.370 58.200 0.069 0.000 0.965 122 S CB 1.778 64.960 63.200 -0.030 0.000 1.089 122 S HN 0.770 nan 8.310 nan 0.000 0.496 123 N N 0.906 119.404 118.700 -0.337 0.000 2.354 123 N HA 0.261 5.000 4.740 -0.001 0.000 0.246 123 N C -2.436 172.654 175.510 -0.699 0.000 1.285 123 N CA -1.270 51.268 53.050 -0.854 0.000 0.925 123 N CB -0.332 37.336 38.487 -1.365 0.000 1.174 123 N HN 0.109 nan 8.380 nan 0.000 0.478 124 P HA -0.082 nan 4.420 nan 0.000 0.225 124 P C 0.368 177.496 177.300 -0.286 0.000 1.148 124 P CA 1.120 63.866 63.100 -0.591 0.000 0.779 124 P CB 0.089 31.278 31.700 -0.852 0.000 0.780 125 E N -0.032 119.965 120.200 -0.338 0.000 2.204 125 E HA -0.190 4.160 4.350 -0.001 0.000 0.194 125 E C 1.907 178.467 176.600 -0.067 0.000 0.989 125 E CA 0.746 57.088 56.400 -0.096 0.000 0.824 125 E CB -0.289 29.385 29.700 -0.043 0.000 0.756 125 E HN 0.303 nan 8.360 nan 0.000 0.477 126 K N 1.079 121.412 120.400 -0.111 0.000 2.211 126 K HA -0.182 4.138 4.320 -0.001 0.000 0.204 126 K C 1.371 177.960 176.600 -0.019 0.000 1.047 126 K CA 1.205 57.455 56.287 -0.062 0.000 0.935 126 K CB 0.157 32.608 32.500 -0.081 0.000 0.728 126 K HN 0.092 nan 8.250 nan 0.000 0.452 127 Q N -1.029 118.772 119.800 0.002 0.000 2.189 127 Q HA 0.151 4.491 4.340 -0.001 0.000 0.221 127 Q C 0.230 176.281 176.000 0.085 0.000 0.848 127 Q CA 0.299 56.147 55.803 0.074 0.000 1.007 127 Q CB 1.249 30.085 28.738 0.162 0.000 1.116 127 Q HN 0.545 nan 8.270 nan 0.000 0.481 128 G N 1.297 110.121 108.800 0.040 0.000 2.141 128 G HA2 -0.310 3.649 3.960 -0.001 0.000 0.242 128 G HA3 -0.310 3.649 3.960 -0.001 0.000 0.242 128 G C -0.253 174.640 174.900 -0.012 0.000 0.982 128 G CA -0.295 44.816 45.100 0.018 0.000 0.662 128 G HN 0.441 nan 8.290 nan 0.000 0.527 129 F N 2.191 122.034 119.950 -0.179 0.000 2.427 129 F HA 0.581 5.107 4.527 -0.001 0.000 0.352 129 F C 0.983 176.753 175.800 -0.050 0.000 1.100 129 F CA 0.509 58.370 58.000 -0.231 0.000 1.191 129 F CB 0.820 39.608 39.000 -0.352 0.000 1.128 129 F HN 0.214 nan 8.300 nan 0.000 0.533 130 G N 5.078 113.634 108.800 -0.407 0.000 2.552 130 G HA2 0.657 4.617 3.960 -0.001 0.000 0.318 130 G HA3 0.657 4.617 3.960 -0.001 0.000 0.318 130 G C -1.527 173.342 174.900 -0.052 0.000 1.240 130 G CA -1.081 43.936 45.100 -0.138 0.000 1.002 130 G HN 0.876 nan 8.290 nan 0.000 0.493 131 R N -0.813 119.738 120.500 0.084 0.000 2.604 131 R HA 0.339 4.679 4.340 -0.001 0.000 0.281 131 R C -1.116 175.275 176.300 0.150 0.000 1.020 131 R CA -0.855 55.319 56.100 0.124 0.000 0.899 131 R CB 1.033 31.424 30.300 0.150 0.000 1.205 131 R HN 0.671 nan 8.270 nan 0.000 0.450 132 H N 1.522 120.564 119.070 -0.046 0.000 2.928 132 H HA 0.095 4.651 4.556 -0.000 0.000 0.338 132 H C 0.809 176.113 175.328 -0.040 0.000 1.047 132 H CA 0.234 56.254 56.048 -0.046 0.000 1.435 132 H CB 1.769 31.500 29.762 -0.052 0.000 1.428 132 H HN 0.537 nan 8.280 nan 0.000 0.590 133 V N -0.185 119.760 119.914 0.051 0.000 3.199 133 V HA 0.047 4.167 4.120 -0.001 0.000 0.331 133 V C 0.356 176.449 176.094 -0.001 0.000 1.446 133 V CA -0.598 61.712 62.300 0.017 0.000 1.120 133 V CB 0.317 32.144 31.823 0.006 0.000 1.051 133 V HN 0.703 nan 8.190 nan 0.000 0.495 134 D N 0.240 120.638 120.400 -0.004 0.000 2.360 134 D HA 0.020 4.660 4.640 -0.001 0.000 0.242 134 D C 0.833 177.133 176.300 0.000 0.000 1.184 134 D CA 0.030 54.020 54.000 -0.015 0.000 0.930 134 D CB 2.139 42.919 40.800 -0.034 0.000 1.161 134 D HN 0.329 nan 8.370 nan 0.000 0.447 135 E N -0.130 120.066 120.200 -0.006 0.000 2.110 135 E HA -0.231 4.118 4.350 -0.001 0.000 0.193 135 E C 1.727 178.327 176.600 -0.000 0.000 0.988 135 E CA 1.099 57.496 56.400 -0.004 0.000 0.804 135 E CB 0.152 29.848 29.700 -0.007 0.000 0.745 135 E HN 0.658 nan 8.360 nan 0.000 0.458 136 E N -0.831 119.372 120.200 0.005 0.000 2.076 136 E HA -0.103 4.246 4.350 -0.001 0.000 0.190 136 E C 1.469 178.077 176.600 0.014 0.000 0.979 136 E CA 1.627 58.031 56.400 0.007 0.000 0.807 136 E CB 0.212 29.917 29.700 0.008 0.000 0.761 136 E HN 0.305 nan 8.360 nan 0.000 0.454 137 T N -2.823 111.755 114.554 0.040 0.000 3.043 137 T HA 0.352 4.702 4.350 -0.001 0.000 0.272 137 T C 0.621 175.353 174.700 0.053 0.000 0.990 137 T CA -0.046 62.086 62.100 0.054 0.000 0.897 137 T CB 0.801 69.753 68.868 0.140 0.000 1.111 137 T HN 0.135 nan 8.240 nan 0.000 0.529 138 G N 1.538 110.367 108.800 0.048 0.000 2.599 138 G HA2 0.559 4.519 3.960 -0.001 0.000 0.264 138 G HA3 0.559 4.519 3.960 -0.001 0.000 0.264 138 G C -0.296 174.596 174.900 -0.012 0.000 1.200 138 G CA -0.020 45.107 45.100 0.044 0.000 0.896 138 G HN 0.991 nan 8.290 nan 0.000 0.536 139 V N -1.857 118.037 119.914 -0.033 0.000 3.130 139 V HA 0.959 5.078 4.120 -0.001 0.000 0.310 139 V C 0.606 176.640 176.094 -0.101 0.000 1.158 139 V CA -0.302 61.947 62.300 -0.084 0.000 1.029 139 V CB 1.359 33.103 31.823 -0.130 0.000 1.057 139 V HN 1.176 nan 8.190 nan 0.000 0.436 140 G N 0.552 109.275 108.800 -0.129 0.000 2.621 140 G HA2 0.393 4.352 3.960 -0.001 0.000 0.271 140 G HA3 0.393 4.352 3.960 -0.001 0.000 0.271 140 G C -0.232 174.560 174.900 -0.179 0.000 1.236 140 G CA -0.911 44.118 45.100 -0.118 0.000 0.958 140 G HN 0.964 nan 8.290 nan 0.000 0.512 141 K N -0.817 119.523 120.400 -0.101 0.000 2.440 141 K HA -0.001 4.318 4.320 -0.001 0.000 0.270 141 K C -0.546 175.995 176.600 -0.099 0.000 0.980 141 K CA 0.412 56.663 56.287 -0.059 0.000 0.953 141 K CB 0.674 33.184 32.500 0.016 0.000 0.925 141 K HN 0.466 nan 8.250 nan 0.000 0.497 142 W N 2.985 124.269 121.300 -0.026 0.000 2.237 142 W HA 0.148 4.806 4.660 -0.003 0.000 0.335 142 W C 0.408 176.859 176.519 -0.114 0.000 1.230 142 W CA -0.839 56.430 57.345 -0.126 0.000 1.253 142 W CB 0.245 29.519 29.460 -0.311 0.000 1.129 142 W HN 0.405 nan 8.180 nan 0.000 0.590 143 F N 0.709 120.883 119.950 0.373 0.000 2.629 143 F HA 0.067 4.595 4.527 0.001 0.000 0.369 143 F C 0.752 176.693 175.800 0.235 0.000 1.125 143 F CA -0.800 57.339 58.000 0.230 0.000 1.330 143 F CB 0.133 39.238 39.000 0.176 0.000 1.071 143 F HN 0.278 nan 8.300 nan 0.000 0.595 144 E N 2.847 123.257 120.200 0.350 0.000 2.408 144 E HA 0.167 4.516 4.350 -0.001 0.000 0.259 144 E C -2.202 174.688 176.600 0.484 0.000 1.110 144 E CA -1.548 55.026 56.400 0.291 0.000 0.929 144 E CB -0.078 29.747 29.700 0.208 0.000 0.971 144 E HN 0.408 nan 8.360 nan 0.000 0.438 145 P HA 0.021 nan 4.420 nan 0.000 0.266 145 P C -0.711 176.825 177.300 0.392 0.000 1.195 145 P CA 0.514 63.814 63.100 0.334 0.000 0.768 145 P CB 0.177 31.974 31.700 0.162 0.000 0.838 146 F N -0.118 119.931 119.950 0.165 0.000 2.685 146 F HA 0.760 5.286 4.527 -0.002 0.000 0.315 146 F C -0.961 174.873 175.800 0.058 0.000 1.126 146 F CA -1.389 56.663 58.000 0.087 0.000 0.950 146 F CB 1.603 40.611 39.000 0.014 0.000 1.360 146 F HN 0.201 nan 8.300 nan 0.000 0.469 147 K N 1.070 121.544 120.400 0.124 0.000 2.340 147 K HA 0.864 5.183 4.320 -0.001 0.000 0.244 147 K C -1.617 174.997 176.600 0.023 0.000 0.973 147 K CA -0.983 55.229 56.287 -0.125 0.000 0.828 147 K CB 2.636 34.980 32.500 -0.260 0.000 1.226 147 K HN 0.972 nan 8.250 nan 0.000 0.437 148 V N -1.801 118.051 119.914 -0.104 0.000 2.876 148 V HA 0.571 4.690 4.120 -0.001 0.000 0.312 148 V C -1.380 174.510 176.094 -0.339 0.000 1.085 148 V CA -0.816 61.394 62.300 -0.151 0.000 0.945 148 V CB 1.928 33.711 31.823 -0.066 0.000 1.017 148 V HN 0.868 nan 8.190 nan 0.000 0.428 149 D N 1.796 121.922 120.400 -0.457 0.000 2.619 149 D HA 0.624 5.263 4.640 -0.001 0.000 0.241 149 D C -1.579 174.381 176.300 -0.566 0.000 1.087 149 D CA 0.050 53.831 54.000 -0.365 0.000 0.851 149 D CB 2.619 43.307 40.800 -0.187 0.000 1.474 149 D HN 0.668 nan 8.370 nan 0.000 0.478 150 Y N 0.142 120.382 120.300 -0.099 0.000 2.545 150 Y HA 0.410 4.959 4.550 -0.001 0.000 0.348 150 Y C 0.215 176.166 175.900 0.086 0.000 1.002 150 Y CA -0.903 57.179 58.100 -0.029 0.000 1.039 150 Y CB 2.118 40.520 38.460 -0.097 0.000 1.271 150 Y HN -0.100 nan 8.280 nan 0.000 0.467 151 K N 2.431 123.009 120.400 0.296 0.000 2.324 151 K HA 0.706 5.025 4.320 -0.001 0.000 0.253 151 K C -1.627 175.217 176.600 0.406 0.000 0.932 151 K CA -0.721 55.736 56.287 0.283 0.000 0.799 151 K CB 2.183 34.770 32.500 0.146 0.000 1.154 151 K HN 0.546 nan 8.250 nan 0.000 0.425 152 F N -0.899 119.143 119.950 0.154 0.000 2.713 152 F HA 0.484 5.011 4.527 -0.001 0.000 0.311 152 F C -1.558 174.371 175.800 0.216 0.000 1.141 152 F CA -1.302 56.797 58.000 0.164 0.000 0.939 152 F CB 1.238 40.332 39.000 0.158 0.000 1.325 152 F HN 0.231 nan 8.300 nan 0.000 0.453 153 K N 2.190 122.701 120.400 0.186 0.000 2.234 153 K HA 0.337 4.657 4.320 -0.001 0.000 0.277 153 K C -1.792 174.953 176.600 0.242 0.000 1.038 153 K CA -0.683 55.668 56.287 0.106 0.000 0.888 153 K CB 0.698 33.273 32.500 0.124 0.000 1.091 153 K HN 0.746 nan 8.250 nan 0.000 0.467 154 Y N 3.991 124.270 120.300 -0.035 0.000 2.404 154 Y HA 0.097 4.647 4.550 -0.001 0.000 0.344 154 Y C 0.632 176.593 175.900 0.101 0.000 0.995 154 Y CA -0.085 58.034 58.100 0.032 0.000 1.201 154 Y CB 0.979 39.252 38.460 -0.313 0.000 1.151 154 Y HN 0.728 nan 8.280 nan 0.000 0.517 155 T N 1.833 116.247 114.554 -0.233 0.000 3.105 155 T HA 0.577 4.926 4.350 -0.001 0.000 0.253 155 T C 0.600 175.042 174.700 -0.429 0.000 1.047 155 T CA 0.139 62.102 62.100 -0.228 0.000 0.944 155 T CB -0.557 68.292 68.868 -0.031 0.000 1.016 155 T HN 1.241 nan 8.240 nan 0.000 0.544 156 G N 0.665 108.834 108.800 -1.051 0.000 2.459 156 G HA2 0.151 4.111 3.960 -0.001 0.000 0.685 156 G HA3 0.151 4.111 3.960 -0.001 0.000 0.685 156 G C -0.484 174.227 174.900 -0.315 0.000 1.303 156 G CA -0.575 44.098 45.100 -0.713 0.000 0.907 156 G HN 0.447 nan 8.290 nan 0.000 0.632 157 T N 2.322 116.870 114.554 -0.010 0.000 2.853 157 T HA 0.543 4.892 4.350 -0.001 0.000 0.298 157 T C -0.773 173.994 174.700 0.112 0.000 0.978 157 T CA 0.095 62.288 62.100 0.156 0.000 1.152 157 T CB 0.226 69.180 68.868 0.142 0.000 0.914 157 T HN 0.651 nan 8.240 nan 0.000 0.539 158 P HA 0.000 nan 4.420 nan 0.000 0.216 158 P CA 0.000 63.166 63.100 0.111 0.000 0.800 158 P CB 0.000 31.782 31.700 0.136 0.000 0.726