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 1yk3_1_F DATA FIRST_RESID 8 DATA SEQUENCE GQADDALVRL ARERFDLPDQ VRRLARPPVP SLEPPYGLRV AQLTDAEMLA DATA SEQUENCE EWMNRPHLAA AWEYDWPASR WRQHLNAQLE GTYSLPLIGS WHGTDGGYLE DATA SEQUENCE LYWAAKDLIS HYYDADPYDL GLHAAIADLS KVNRGFGPLL LPRIVASVFA DATA SEQUENCE NEPRCRRIMF DPDHRNTATR RLCEWAGCKF LGEHDTTNRR MALYALEAPT DATA SEQUENCE TA 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 8 G HA2 0.000 nan 3.960 nan 0.000 0.244 8 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 8 G C 0.000 174.906 174.900 0.011 0.000 0.946 8 G CA 0.000 45.108 45.100 0.013 0.000 0.502 9 Q N 0.516 120.321 119.800 0.008 0.000 2.179 9 Q HA 0.716 5.056 4.340 0.001 0.000 0.174 9 Q C 1.090 177.093 176.000 0.005 0.000 1.044 9 Q CA 0.224 56.031 55.803 0.007 0.000 1.105 9 Q CB 0.879 29.620 28.738 0.006 0.000 1.213 9 Q HN 1.830 nan 8.270 nan 0.000 0.574 10 A N 1.053 123.875 122.820 0.004 0.000 2.578 10 A HA -0.194 4.126 4.320 0.001 0.000 0.298 10 A C -0.898 176.687 177.584 0.002 0.000 1.472 10 A CA 0.892 52.931 52.037 0.003 0.000 0.734 10 A CB -2.208 16.793 19.000 0.001 0.000 1.091 10 A HN 0.801 nan 8.150 nan 0.000 0.426 11 D N -0.997 119.405 120.400 0.004 0.000 4.353 11 D HA -0.040 4.601 4.640 0.001 0.000 0.242 11 D C -0.485 175.816 176.300 0.002 0.000 1.063 11 D CA 1.842 55.844 54.000 0.004 0.000 1.224 11 D CB -0.686 40.115 40.800 0.002 0.000 0.831 11 D HN 1.000 nan 8.370 nan 0.000 0.405 12 D N -0.126 120.277 120.400 0.005 0.000 2.411 12 D HA 0.496 5.137 4.640 0.001 0.000 0.225 12 D C 0.241 176.542 176.300 0.002 0.000 1.156 12 D CA -0.674 53.328 54.000 0.003 0.000 0.874 12 D CB 0.734 41.539 40.800 0.008 0.000 1.034 12 D HN 0.486 nan 8.370 nan 0.000 0.502 13 A N 2.632 125.449 122.820 -0.004 0.000 2.483 13 A HA 0.280 4.600 4.320 0.001 0.000 0.238 13 A C 0.123 177.703 177.584 -0.006 0.000 1.070 13 A CA -0.628 51.406 52.037 -0.005 0.000 0.770 13 A CB 0.153 19.147 19.000 -0.011 0.000 1.008 13 A HN 0.661 nan 8.150 nan 0.000 0.497 14 L N 2.633 123.857 121.223 0.001 0.000 2.455 14 L HA 0.351 4.691 4.340 0.001 0.000 0.272 14 L C 0.414 177.283 176.870 -0.003 0.000 1.174 14 L CA 0.651 55.496 54.840 0.007 0.000 0.869 14 L CB 0.767 42.839 42.059 0.022 0.000 1.130 14 L HN 0.681 nan 8.230 nan 0.000 0.474 15 V N 3.349 123.259 119.914 -0.007 0.000 2.850 15 V HA 0.630 4.750 4.120 0.001 0.000 0.315 15 V C -0.005 176.100 176.094 0.017 0.000 1.064 15 V CA -1.102 61.186 62.300 -0.020 0.000 0.979 15 V CB 1.538 33.321 31.823 -0.066 0.000 1.039 15 V HN 0.860 nan 8.190 nan 0.000 0.452 16 R N 2.353 122.866 120.500 0.022 0.000 2.308 16 R HA 0.554 4.894 4.340 0.001 0.000 0.305 16 R C -0.898 175.462 176.300 0.099 0.000 1.053 16 R CA -0.641 55.511 56.100 0.086 0.000 0.957 16 R CB 0.824 31.168 30.300 0.073 0.000 1.022 16 R HN 0.878 nan 8.270 nan 0.000 0.461 17 L N 4.884 126.206 121.223 0.164 0.000 2.313 17 L HA 0.181 4.521 4.340 0.001 0.000 0.282 17 L C 1.466 178.445 176.870 0.181 0.000 1.092 17 L CA -0.163 54.790 54.840 0.188 0.000 0.831 17 L CB 1.470 43.696 42.059 0.279 0.000 1.159 17 L HN 0.921 nan 8.230 nan 0.000 0.442 18 A N 4.113 127.025 122.820 0.153 0.000 2.032 18 A HA -0.161 4.160 4.320 0.001 0.000 0.221 18 A C 2.088 179.761 177.584 0.148 0.000 1.165 18 A CA 1.488 53.608 52.037 0.138 0.000 0.645 18 A CB -0.318 18.752 19.000 0.117 0.000 0.807 18 A HN 0.820 nan 8.150 nan 0.000 0.453 19 R N -0.455 120.148 120.500 0.171 0.000 2.317 19 R HA 0.136 4.477 4.340 0.001 0.000 0.208 19 R C 0.364 176.648 176.300 -0.027 0.000 0.914 19 R CA -0.023 56.157 56.100 0.135 0.000 1.060 19 R CB 0.135 30.545 30.300 0.182 0.000 1.015 19 R HN 0.668 nan 8.270 nan 0.000 0.498 20 E N 2.005 122.105 120.200 -0.167 0.000 2.360 20 E HA 0.026 4.377 4.350 0.001 0.000 0.269 20 E C -0.499 175.730 176.600 -0.618 0.000 1.022 20 E CA -0.191 55.773 56.400 -0.727 0.000 0.887 20 E CB 0.732 29.976 29.700 -0.759 0.000 0.990 20 E HN -0.001 nan 8.360 nan 0.000 0.426 21 R N 3.865 123.923 120.500 -0.737 0.000 2.460 21 R HA 0.266 4.607 4.340 0.001 0.000 0.303 21 R C -0.474 175.434 176.300 -0.653 0.000 0.968 21 R CA -0.365 55.461 56.100 -0.457 0.000 0.889 21 R CB 0.573 30.676 30.300 -0.327 0.000 1.123 21 R HN 0.621 nan 8.270 nan 0.000 0.455 22 F N 0.389 120.287 119.950 -0.087 0.000 2.724 22 F HA 0.111 4.638 4.527 0.000 0.000 0.306 22 F C 0.285 176.051 175.800 -0.057 0.000 1.100 22 F CA -0.573 57.385 58.000 -0.070 0.000 1.255 22 F CB 0.517 39.488 39.000 -0.049 0.000 1.072 22 F HN 0.470 nan 8.300 nan 0.000 0.589 23 D N 2.894 123.354 120.400 0.101 0.000 2.453 23 D HA 0.283 4.923 4.640 0.001 0.000 0.223 23 D C -0.442 175.845 176.300 -0.022 0.000 1.183 23 D CA 0.351 54.378 54.000 0.046 0.000 0.933 23 D CB 0.389 41.220 40.800 0.052 0.000 1.038 23 D HN 0.214 nan 8.370 nan 0.000 0.513 24 L N 1.595 122.797 121.223 -0.035 0.000 2.354 24 L HA 0.516 4.856 4.340 0.001 0.000 0.269 24 L C -2.312 174.514 176.870 -0.074 0.000 1.005 24 L CA -2.279 52.513 54.840 -0.080 0.000 0.819 24 L CB 1.796 43.791 42.059 -0.108 0.000 1.311 24 L HN 0.000 nan 8.230 nan 0.000 0.423 25 P HA 0.114 nan 4.420 nan 0.000 0.272 25 P C -0.351 176.894 177.300 -0.092 0.000 1.240 25 P CA -0.287 62.762 63.100 -0.084 0.000 0.791 25 P CB 0.684 32.325 31.700 -0.097 0.000 0.978 26 D N -0.815 119.539 120.400 -0.076 0.000 2.219 26 D HA -0.165 4.475 4.640 0.001 0.000 0.205 26 D C 1.770 178.007 176.300 -0.104 0.000 0.970 26 D CA 0.987 54.942 54.000 -0.075 0.000 0.851 26 D CB -0.085 40.683 40.800 -0.053 0.000 0.943 26 D HN 0.486 nan 8.370 nan 0.000 0.488 27 Q N 0.161 119.888 119.800 -0.121 0.000 2.119 27 Q HA -0.126 4.214 4.340 0.001 0.000 0.201 27 Q C 1.822 177.662 176.000 -0.266 0.000 0.972 27 Q CA 0.989 56.695 55.803 -0.161 0.000 0.847 27 Q CB 0.213 28.866 28.738 -0.143 0.000 0.903 27 Q HN 0.182 nan 8.270 nan 0.000 0.433 28 V N 0.544 120.299 119.914 -0.266 0.000 2.346 28 V HA -0.189 3.931 4.120 0.001 0.000 0.244 28 V C 2.438 178.354 176.094 -0.296 0.000 1.037 28 V CA 1.858 63.949 62.300 -0.348 0.000 1.029 28 V CB -0.650 31.010 31.823 -0.272 0.000 0.663 28 V HN 0.363 nan 8.190 nan 0.000 0.454 29 R N 0.384 120.770 120.500 -0.189 0.000 2.117 29 R HA -0.226 4.114 4.340 0.001 0.000 0.243 29 R C 2.505 178.730 176.300 -0.125 0.000 1.143 29 R CA 1.694 57.717 56.100 -0.128 0.000 0.968 29 R CB -0.307 29.946 30.300 -0.079 0.000 0.863 29 R HN 0.314 nan 8.270 nan 0.000 0.444 30 R N 1.490 121.904 120.500 -0.143 0.000 2.189 30 R HA -0.009 4.332 4.340 0.001 0.000 0.223 30 R C 0.200 176.412 176.300 -0.146 0.000 1.092 30 R CA 0.500 56.530 56.100 -0.117 0.000 0.989 30 R CB -0.545 29.694 30.300 -0.102 0.000 0.876 30 R HN 0.215 nan 8.270 nan 0.000 0.457 31 L N 1.902 122.958 121.223 -0.279 0.000 2.525 31 L HA 0.040 4.380 4.340 0.001 0.000 0.278 31 L C 0.968 177.767 176.870 -0.119 0.000 1.218 31 L CA -0.021 54.608 54.840 -0.351 0.000 0.878 31 L CB 0.513 42.024 42.059 -0.913 0.000 1.127 31 L HN 0.106 nan 8.230 nan 0.000 0.492 32 A N 4.762 127.606 122.820 0.040 0.000 2.267 32 A HA 0.413 4.734 4.320 0.001 0.000 0.271 32 A C 0.250 178.051 177.584 0.361 0.000 1.131 32 A CA -0.549 51.583 52.037 0.159 0.000 0.818 32 A CB 0.283 19.372 19.000 0.149 0.000 1.118 32 A HN 0.882 nan 8.150 nan 0.000 0.501 33 R N -0.230 120.445 120.500 0.292 0.000 2.734 33 R HA 0.259 4.599 4.340 0.001 0.000 0.266 33 R C -2.647 173.819 176.300 0.278 0.000 1.044 33 R CA -0.748 55.536 56.100 0.306 0.000 1.128 33 R CB -0.653 29.739 30.300 0.153 0.000 1.010 33 R HN 0.329 nan 8.270 nan 0.000 0.461 34 P HA 0.030 nan 4.420 nan 0.000 0.266 34 P C -2.275 174.960 177.300 -0.109 0.000 1.193 34 P CA -0.764 62.139 63.100 -0.328 0.000 0.770 34 P CB 0.174 31.480 31.700 -0.656 0.000 0.836 35 P HA 0.009 nan 4.420 nan 0.000 0.274 35 P C -0.713 176.553 177.300 -0.057 0.000 1.231 35 P CA 0.032 63.120 63.100 -0.019 0.000 0.790 35 P CB 0.508 32.217 31.700 0.016 0.000 0.951 36 V N 4.666 124.567 119.914 -0.022 0.000 2.439 36 V HA 0.120 4.240 4.120 0.001 0.000 0.271 36 V C -1.165 174.914 176.094 -0.026 0.000 1.040 36 V CA -1.027 61.260 62.300 -0.023 0.000 1.002 36 V CB -0.020 31.806 31.823 0.004 0.000 1.000 36 V HN 0.644 nan 8.190 nan 0.000 0.477 37 P HA 0.346 nan 4.420 nan 0.000 0.275 37 P C -0.562 176.730 177.300 -0.013 0.000 1.266 37 P CA -0.293 62.782 63.100 -0.043 0.000 0.793 37 P CB 1.218 32.872 31.700 -0.077 0.000 1.074 38 S N -0.804 114.892 115.700 -0.006 0.000 2.564 38 S HA 0.702 5.172 4.470 0.001 0.000 0.274 38 S C -0.835 173.777 174.600 0.020 0.000 1.124 38 S CA -0.897 57.313 58.200 0.017 0.000 0.869 38 S CB 1.028 64.243 63.200 0.025 0.000 1.105 38 S HN 0.302 nan 8.310 nan 0.000 0.472 39 L N 1.532 122.785 121.223 0.049 0.000 2.342 39 L HA 0.584 4.925 4.340 0.001 0.000 0.271 39 L C -0.172 176.760 176.870 0.104 0.000 1.008 39 L CA -0.959 53.921 54.840 0.066 0.000 0.818 39 L CB 1.710 43.829 42.059 0.099 0.000 1.296 39 L HN 0.662 nan 8.230 nan 0.000 0.427 40 E N 2.018 122.284 120.200 0.110 0.000 2.373 40 E HA 0.263 4.613 4.350 0.001 0.000 0.263 40 E C -2.297 174.397 176.600 0.156 0.000 1.073 40 E CA -1.876 54.591 56.400 0.111 0.000 0.894 40 E CB 0.302 30.059 29.700 0.095 0.000 1.008 40 E HN 0.237 nan 8.360 nan 0.000 0.420 41 P HA 0.015 nan 4.420 nan 0.000 0.268 41 P C -1.726 175.612 177.300 0.063 0.000 1.208 41 P CA -0.659 62.479 63.100 0.063 0.000 0.777 41 P CB 0.076 31.797 31.700 0.035 0.000 0.875 42 P HA 0.027 nan 4.420 nan 0.000 0.255 42 P C -0.633 176.523 177.300 -0.239 0.000 1.301 42 P CA 0.482 63.407 63.100 -0.292 0.000 0.817 42 P CB 0.084 31.277 31.700 -0.845 0.000 1.259 43 Y N 0.712 121.084 120.300 0.119 0.000 2.335 43 Y HA 0.605 5.155 4.550 0.001 0.000 0.323 43 Y C 1.358 177.321 175.900 0.104 0.000 1.224 43 Y CA 0.130 58.337 58.100 0.179 0.000 1.241 43 Y CB 1.433 39.981 38.460 0.147 0.000 1.235 43 Y HN -0.079 nan 8.280 nan 0.000 0.492 44 G N 2.185 111.163 108.800 0.297 0.000 2.706 44 G HA2 0.666 4.627 3.960 0.001 0.000 0.297 44 G HA3 0.666 4.627 3.960 0.001 0.000 0.297 44 G C -2.140 172.859 174.900 0.165 0.000 1.403 44 G CA -0.778 44.432 45.100 0.183 0.000 0.954 44 G HN 0.515 nan 8.290 nan 0.000 0.500 45 L N 1.105 122.396 121.223 0.115 0.000 2.410 45 L HA 0.746 5.087 4.340 0.001 0.000 0.270 45 L C -0.290 176.624 176.870 0.074 0.000 0.983 45 L CA -1.034 53.861 54.840 0.092 0.000 0.822 45 L CB 2.492 44.585 42.059 0.057 0.000 1.285 45 L HN 0.874 nan 8.230 nan 0.000 0.409 46 R N 2.046 122.593 120.500 0.078 0.000 2.707 46 R HA 0.587 4.927 4.340 0.001 0.000 0.272 46 R C -1.183 175.157 176.300 0.066 0.000 1.011 46 R CA -0.781 55.358 56.100 0.066 0.000 0.893 46 R CB 1.621 31.962 30.300 0.069 0.000 1.233 46 R HN 0.189 nan 8.270 nan 0.000 0.464 47 V N 1.761 121.708 119.914 0.056 0.000 2.673 47 V HA 0.413 4.533 4.120 0.001 0.000 0.303 47 V C 0.428 176.569 176.094 0.079 0.000 1.046 47 V CA 0.442 62.777 62.300 0.060 0.000 1.126 47 V CB 0.427 32.280 31.823 0.050 0.000 0.934 47 V HN 0.972 nan 8.190 nan 0.000 0.487 48 A N 7.056 129.940 122.820 0.108 0.000 2.366 48 A HA 0.579 4.899 4.320 0.001 0.000 0.249 48 A C -0.078 177.565 177.584 0.098 0.000 1.084 48 A CA -0.270 51.843 52.037 0.128 0.000 0.794 48 A CB 0.413 19.545 19.000 0.221 0.000 1.034 48 A HN 0.872 nan 8.150 nan 0.000 0.491 49 Q N 0.026 119.871 119.800 0.076 0.000 2.416 49 Q HA 0.411 4.751 4.340 0.001 0.000 0.279 49 Q C 0.954 176.990 176.000 0.060 0.000 1.101 49 Q CA -0.749 55.089 55.803 0.059 0.000 0.830 49 Q CB 1.472 30.233 28.738 0.038 0.000 1.402 49 Q HN 0.688 nan 8.270 nan 0.000 0.445 50 L N 0.235 121.492 121.223 0.056 0.000 2.191 50 L HA -0.166 4.174 4.340 0.001 0.000 0.212 50 L C 1.783 178.674 176.870 0.035 0.000 1.103 50 L CA 1.767 56.642 54.840 0.058 0.000 0.769 50 L CB -0.684 41.404 42.059 0.049 0.000 0.908 50 L HN 0.701 nan 8.230 nan 0.000 0.438 51 T N -4.612 109.951 114.554 0.015 0.000 3.163 51 T HA -0.071 4.280 4.350 0.001 0.000 0.260 51 T C 1.146 175.819 174.700 -0.046 0.000 1.156 51 T CA 0.436 62.530 62.100 -0.010 0.000 1.072 51 T CB -0.212 68.650 68.868 -0.009 0.000 0.937 51 T HN 0.244 nan 8.240 nan 0.000 0.528 52 D N 1.100 121.471 120.400 -0.049 0.000 2.349 52 D HA 0.272 4.912 4.640 0.001 0.000 0.215 52 D C 2.195 178.371 176.300 -0.206 0.000 1.016 52 D CA 0.495 54.414 54.000 -0.134 0.000 0.870 52 D CB 0.034 40.776 40.800 -0.098 0.000 0.917 52 D HN 0.513 nan 8.370 nan 0.000 0.524 53 A N 1.341 124.108 122.820 -0.088 0.000 1.883 53 A HA -0.241 4.079 4.320 0.001 0.000 0.217 53 A C 2.068 179.551 177.584 -0.167 0.000 1.186 53 A CA 1.480 53.490 52.037 -0.046 0.000 0.624 53 A CB -0.302 18.756 19.000 0.096 0.000 0.822 53 A HN 0.037 nan 8.150 nan 0.000 0.444 54 E N -0.707 119.404 120.200 -0.148 0.000 2.058 54 E HA -0.209 4.141 4.350 0.001 0.000 0.194 54 E C 2.049 178.463 176.600 -0.310 0.000 0.997 54 E CA 1.577 57.877 56.400 -0.165 0.000 0.801 54 E CB -0.462 29.170 29.700 -0.113 0.000 0.746 54 E HN 0.717 nan 8.360 nan 0.000 0.450 55 M N -0.069 119.280 119.600 -0.419 0.000 2.117 55 M HA -0.147 4.334 4.480 0.001 0.000 0.262 55 M C 1.809 177.458 176.300 -1.086 0.000 1.065 55 M CA 1.460 56.353 55.300 -0.678 0.000 1.114 55 M CB -0.025 32.153 32.600 -0.704 0.000 1.361 55 M HN 0.119 nan 8.290 nan 0.000 0.408 56 L N 0.063 120.651 121.223 -1.058 0.000 2.083 56 L HA -0.139 4.202 4.340 0.001 0.000 0.209 56 L C 2.767 178.892 176.870 -1.242 0.000 1.083 56 L CA 1.085 55.128 54.840 -1.329 0.000 0.752 56 L CB -0.974 40.173 42.059 -1.520 0.000 0.899 56 L HN 0.413 nan 8.230 nan 0.000 0.433 57 A N -0.476 121.800 122.820 -0.906 0.000 1.898 57 A HA -0.218 4.103 4.320 0.001 0.000 0.216 57 A C 2.330 179.746 177.584 -0.280 0.000 1.181 57 A CA 1.525 53.260 52.037 -0.504 0.000 0.620 57 A CB -0.447 18.497 19.000 -0.093 0.000 0.819 57 A HN 0.373 nan 8.150 nan 0.000 0.442 58 E N -0.574 119.465 120.200 -0.268 0.000 2.058 58 E HA -0.219 4.132 4.350 0.001 0.000 0.194 58 E C 1.833 178.429 176.600 -0.006 0.000 0.997 58 E CA 1.523 57.855 56.400 -0.113 0.000 0.801 58 E CB -0.304 29.333 29.700 -0.105 0.000 0.746 58 E HN 0.732 nan 8.360 nan 0.000 0.450 59 W N 0.283 121.411 121.300 -0.286 0.000 2.354 59 W HA -0.087 4.573 4.660 0.001 0.000 0.315 59 W C 2.292 178.604 176.519 -0.346 0.000 1.206 59 W CA 0.528 57.695 57.345 -0.297 0.000 1.290 59 W CB -1.042 28.197 29.460 -0.368 0.000 1.152 59 W HN 0.138 nan 8.180 nan 0.000 0.489 60 M N 0.133 119.626 119.600 -0.179 0.000 2.632 60 M HA -0.090 4.390 4.480 0.001 0.000 0.256 60 M C 0.948 177.189 176.300 -0.099 0.000 1.080 60 M CA 1.012 56.189 55.300 -0.205 0.000 1.084 60 M CB -1.141 31.349 32.600 -0.185 0.000 1.439 60 M HN 0.075 nan 8.290 nan 0.000 0.509 61 N N 0.373 119.036 118.700 -0.062 0.000 2.236 61 N HA 0.071 4.811 4.740 0.001 0.000 0.196 61 N C 0.005 175.504 175.510 -0.019 0.000 1.114 61 N CA 0.036 53.076 53.050 -0.017 0.000 0.859 61 N CB 0.673 39.168 38.487 0.014 0.000 0.982 61 N HN 0.362 nan 8.380 nan 0.000 0.493 62 R N 1.230 121.703 120.500 -0.045 0.000 2.543 62 R HA 0.098 4.438 4.340 0.001 0.000 0.277 62 R C -1.433 174.847 176.300 -0.034 0.000 1.074 62 R CA -1.374 54.718 56.100 -0.014 0.000 1.076 62 R CB 0.468 30.774 30.300 0.011 0.000 0.993 62 R HN -0.052 nan 8.270 nan 0.000 0.459 63 P HA -0.305 nan 4.420 nan 0.000 0.219 63 P C 1.063 178.394 177.300 0.051 0.000 1.161 63 P CA 1.607 64.736 63.100 0.048 0.000 0.909 63 P CB -0.100 31.643 31.700 0.071 0.000 0.793 64 H N -1.011 118.056 119.070 -0.005 0.000 2.421 64 H HA -0.049 4.508 4.556 0.001 0.000 0.298 64 H C 1.804 177.148 175.328 0.027 0.000 1.087 64 H CA 1.237 57.287 56.048 0.003 0.000 1.330 64 H CB -1.209 28.544 29.762 -0.014 0.000 1.388 64 H HN 0.192 nan 8.280 nan 0.000 0.526 65 L N 0.236 121.134 121.223 -0.542 0.000 2.249 65 L HA 0.139 4.479 4.340 0.001 0.000 0.207 65 L C 3.106 179.922 176.870 -0.090 0.000 1.090 65 L CA 0.595 55.237 54.840 -0.330 0.000 0.802 65 L CB -0.396 41.357 42.059 -0.509 0.000 0.947 65 L HN 0.325 nan 8.230 nan 0.000 0.453 66 A N 0.527 123.294 122.820 -0.088 0.000 1.908 66 A HA -0.200 4.120 4.320 0.001 0.000 0.218 66 A C 2.486 180.082 177.584 0.020 0.000 1.181 66 A CA 1.929 53.955 52.037 -0.018 0.000 0.627 66 A CB -0.585 18.410 19.000 -0.009 0.000 0.818 66 A HN 0.385 nan 8.150 nan 0.000 0.445 67 A N -0.599 122.234 122.820 0.022 0.000 1.929 67 A HA 0.290 4.611 4.320 0.001 0.000 0.216 67 A C 2.424 180.029 177.584 0.036 0.000 1.176 67 A CA 1.800 53.856 52.037 0.031 0.000 0.628 67 A CB -0.772 18.248 19.000 0.032 0.000 0.816 67 A HN 0.997 nan 8.150 nan 0.000 0.444 68 A N -2.314 120.546 122.820 0.067 0.000 1.970 68 A HA 0.068 4.388 4.320 0.001 0.000 0.216 68 A C 1.783 179.382 177.584 0.026 0.000 1.170 68 A CA 1.145 53.226 52.037 0.074 0.000 0.645 68 A CB -0.482 18.613 19.000 0.158 0.000 0.816 68 A HN 0.687 nan 8.150 nan 0.000 0.447 69 W N -1.109 120.078 121.300 -0.189 0.000 2.792 69 W HA 0.267 4.927 4.660 0.000 0.000 0.262 69 W C 0.221 176.554 176.519 -0.310 0.000 1.212 69 W CA 0.511 57.641 57.345 -0.359 0.000 1.433 69 W CB 0.310 29.508 29.460 -0.437 0.000 1.004 69 W HN 0.364 nan 8.180 nan 0.000 0.608 70 E N -0.429 119.812 120.200 0.068 0.000 2.389 70 E HA -0.257 4.093 4.350 0.001 0.000 0.243 70 E C -0.679 175.972 176.600 0.086 0.000 1.154 70 E CA 0.437 56.880 56.400 0.071 0.000 0.723 70 E CB -2.004 27.750 29.700 0.089 0.000 1.261 70 E HN 0.290 nan 8.360 nan 0.000 0.390 71 Y N 0.530 120.569 120.300 -0.435 0.000 2.734 71 Y HA 0.076 4.626 4.550 0.001 0.000 0.278 71 Y C 0.658 175.977 175.900 -0.968 0.000 1.108 71 Y CA -1.061 56.229 58.100 -1.350 0.000 1.211 71 Y CB 0.143 37.986 38.460 -1.029 0.000 1.182 71 Y HN 0.093 nan 8.280 nan 0.000 0.547 72 D N -0.436 119.773 120.400 -0.317 0.000 2.597 72 D HA -0.050 4.590 4.640 0.001 0.000 0.228 72 D C -0.195 176.164 176.300 0.098 0.000 1.120 72 D CA 0.152 54.123 54.000 -0.048 0.000 1.083 72 D CB -0.237 40.572 40.800 0.016 0.000 1.116 72 D HN 0.065 nan 8.370 nan 0.000 0.487 73 W N 1.266 122.691 121.300 0.208 0.000 2.671 73 W HA 0.397 5.058 4.660 0.001 0.000 0.360 73 W C -2.040 174.587 176.519 0.180 0.000 1.128 73 W CA -2.641 54.771 57.345 0.112 0.000 1.184 73 W CB -0.272 29.155 29.460 -0.055 0.000 1.415 73 W HN 0.041 nan 8.180 nan 0.000 0.604 74 P HA 0.177 nan 4.420 nan 0.000 0.276 74 P C 0.398 177.858 177.300 0.266 0.000 1.261 74 P CA 0.072 63.307 63.100 0.224 0.000 0.800 74 P CB 0.977 32.755 31.700 0.130 0.000 1.066 75 A N 1.721 124.644 122.820 0.171 0.000 1.917 75 A HA -0.216 4.104 4.320 0.001 0.000 0.219 75 A C 2.342 180.025 177.584 0.164 0.000 1.182 75 A CA 2.698 54.830 52.037 0.159 0.000 0.633 75 A CB -1.892 17.143 19.000 0.059 0.000 0.819 75 A HN 0.697 nan 8.150 nan 0.000 0.448 76 S N -0.724 115.037 115.700 0.101 0.000 2.383 76 S HA -0.221 4.249 4.470 0.001 0.000 0.229 76 S C 2.105 176.733 174.600 0.046 0.000 1.030 76 S CA 1.332 59.568 58.200 0.060 0.000 1.002 76 S CB -0.429 62.785 63.200 0.024 0.000 0.829 76 S HN 0.472 nan 8.310 nan 0.000 0.467 77 R N 0.402 120.925 120.500 0.038 0.000 2.066 77 R HA 0.032 4.373 4.340 0.001 0.000 0.232 77 R C 1.864 178.140 176.300 -0.041 0.000 1.131 77 R CA 1.504 57.538 56.100 -0.112 0.000 0.955 77 R CB -1.198 28.979 30.300 -0.206 0.000 0.851 77 R HN 0.642 nan 8.270 nan 0.000 0.432 78 W N 1.035 122.423 121.300 0.147 0.000 2.374 78 W HA -0.080 4.580 4.660 0.000 0.000 0.288 78 W C 2.567 179.171 176.519 0.142 0.000 1.218 78 W CA 1.532 59.009 57.345 0.220 0.000 1.245 78 W CB -0.125 29.409 29.460 0.124 0.000 1.126 78 W HN 0.153 nan 8.180 nan 0.000 0.545 79 R N 0.307 120.969 120.500 0.271 0.000 2.075 79 R HA -0.185 4.155 4.340 0.001 0.000 0.232 79 R C 1.995 178.361 176.300 0.111 0.000 1.126 79 R CA 1.756 57.958 56.100 0.169 0.000 0.963 79 R CB -0.332 30.029 30.300 0.102 0.000 0.858 79 R HN 0.261 nan 8.270 nan 0.000 0.435 80 Q N -1.175 118.656 119.800 0.053 0.000 2.050 80 Q HA -0.226 4.114 4.340 0.001 0.000 0.202 80 Q C 2.005 178.014 176.000 0.014 0.000 0.980 80 Q CA 1.858 57.661 55.803 -0.000 0.000 0.840 80 Q CB -0.267 28.425 28.738 -0.076 0.000 0.898 80 Q HN 0.488 nan 8.270 nan 0.000 0.424 81 H N 0.685 119.693 119.070 -0.103 0.000 2.352 81 H HA -0.088 4.468 4.556 0.001 0.000 0.299 81 H C 1.779 177.151 175.328 0.074 0.000 1.097 81 H CA 1.543 57.536 56.048 -0.091 0.000 1.311 81 H CB -0.094 29.523 29.762 -0.242 0.000 1.377 81 H HN 0.110 nan 8.280 nan 0.000 0.504 82 L N -0.351 120.958 121.223 0.142 0.000 2.027 82 L HA -0.157 4.183 4.340 0.001 0.000 0.206 82 L C 2.448 179.358 176.870 0.066 0.000 1.074 82 L CA 1.499 56.430 54.840 0.153 0.000 0.745 82 L CB -0.526 41.684 42.059 0.250 0.000 0.898 82 L HN 0.335 nan 8.230 nan 0.000 0.433 83 N N 0.323 119.061 118.700 0.063 0.000 2.104 83 N HA -0.188 4.552 4.740 0.001 0.000 0.190 83 N C 1.751 177.279 175.510 0.030 0.000 1.024 83 N CA 1.638 54.716 53.050 0.046 0.000 0.853 83 N CB -0.067 38.444 38.487 0.041 0.000 1.008 83 N HN 0.301 nan 8.380 nan 0.000 0.424 84 A N 0.049 122.874 122.820 0.008 0.000 1.930 84 A HA -0.146 4.174 4.320 0.001 0.000 0.217 84 A C 2.131 179.736 177.584 0.035 0.000 1.175 84 A CA 1.339 53.390 52.037 0.024 0.000 0.627 84 A CB -0.553 18.457 19.000 0.018 0.000 0.815 84 A HN 0.482 nan 8.150 nan 0.000 0.443 85 Q N -0.438 119.347 119.800 -0.024 0.000 2.016 85 Q HA -0.043 4.298 4.340 0.001 0.000 0.200 85 Q C 2.074 178.092 176.000 0.031 0.000 0.978 85 Q CA 1.391 57.182 55.803 -0.020 0.000 0.833 85 Q CB -0.320 28.369 28.738 -0.081 0.000 0.895 85 Q HN 0.656 nan 8.270 nan 0.000 0.427 86 L N 0.854 122.101 121.223 0.039 0.000 2.127 86 L HA -0.195 4.146 4.340 0.001 0.000 0.211 86 L C 2.091 178.997 176.870 0.061 0.000 1.089 86 L CA 0.834 55.706 54.840 0.054 0.000 0.757 86 L CB -0.276 41.818 42.059 0.059 0.000 0.899 86 L HN 0.199 nan 8.230 nan 0.000 0.434 87 E N 0.090 120.328 120.200 0.063 0.000 2.435 87 E HA 0.060 4.410 4.350 0.001 0.000 0.195 87 E C 1.055 177.707 176.600 0.085 0.000 1.029 87 E CA 0.496 56.936 56.400 0.067 0.000 0.865 87 E CB 0.109 29.845 29.700 0.061 0.000 0.833 87 E HN 0.451 nan 8.360 nan 0.000 0.510 88 G N 0.316 109.179 108.800 0.105 0.000 2.795 88 G HA2 0.302 4.262 3.960 0.001 0.000 0.267 88 G HA3 0.302 4.262 3.960 0.001 0.000 0.267 88 G C 0.195 175.184 174.900 0.147 0.000 1.362 88 G CA 0.053 45.234 45.100 0.136 0.000 1.048 88 G HN 0.092 nan 8.290 nan 0.000 0.547 89 T N -3.455 111.211 114.554 0.187 0.000 3.415 89 T HA 0.215 4.565 4.350 0.001 0.000 0.282 89 T C 0.386 175.302 174.700 0.360 0.000 1.007 89 T CA -0.263 61.971 62.100 0.223 0.000 0.958 89 T CB -0.042 68.930 68.868 0.173 0.000 1.171 89 T HN 0.510 nan 8.240 nan 0.000 0.500 90 Y N 2.168 122.572 120.300 0.173 0.000 2.447 90 Y HA 0.526 5.076 4.550 0.000 0.000 0.286 90 Y C 0.251 176.261 175.900 0.184 0.000 1.153 90 Y CA 0.060 58.285 58.100 0.208 0.000 1.241 90 Y CB 0.258 38.765 38.460 0.079 0.000 1.284 90 Y HN 0.318 nan 8.280 nan 0.000 0.520 91 S N 1.529 117.014 115.700 -0.358 0.000 2.513 91 S HA 0.567 5.038 4.470 0.001 0.000 0.299 91 S C -1.526 172.980 174.600 -0.157 0.000 1.087 91 S CA -0.746 57.222 58.200 -0.387 0.000 1.012 91 S CB 2.319 65.127 63.200 -0.653 0.000 1.044 91 S HN 0.309 nan 8.310 nan 0.000 0.485 92 L N 3.498 124.650 121.223 -0.118 0.000 2.294 92 L HA 0.588 4.929 4.340 0.001 0.000 0.283 92 L C -2.671 174.180 176.870 -0.032 0.000 1.015 92 L CA -2.025 52.779 54.840 -0.061 0.000 0.831 92 L CB 1.311 43.318 42.059 -0.086 0.000 1.217 92 L HN 0.461 nan 8.230 nan 0.000 0.420 93 P HA 0.334 nan 4.420 nan 0.000 0.285 93 P C -1.349 175.978 177.300 0.045 0.000 1.259 93 P CA -0.248 62.896 63.100 0.073 0.000 0.794 93 P CB 1.405 33.276 31.700 0.285 0.000 0.940 94 L N 3.548 124.739 121.223 -0.054 0.000 2.388 94 L HA 0.556 4.896 4.340 0.001 0.000 0.264 94 L C -0.099 176.828 176.870 0.096 0.000 0.998 94 L CA -1.078 53.772 54.840 0.017 0.000 0.817 94 L CB 2.118 44.166 42.059 -0.019 0.000 1.338 94 L HN 0.192 nan 8.230 nan 0.000 0.414 95 I N 1.381 122.044 120.570 0.156 0.000 2.404 95 I HA 0.537 4.707 4.170 0.001 0.000 0.293 95 I C 0.485 176.722 176.117 0.200 0.000 0.992 95 I CA -0.305 61.133 61.300 0.230 0.000 1.149 95 I CB 1.479 39.596 38.000 0.194 0.000 1.315 95 I HN 0.627 nan 8.210 nan 0.000 0.446 96 G N 3.830 112.776 108.800 0.244 0.000 2.400 96 G HA2 0.688 4.648 3.960 0.001 0.000 0.333 96 G HA3 0.688 4.648 3.960 0.001 0.000 0.333 96 G C -0.648 174.413 174.900 0.268 0.000 1.143 96 G CA -0.284 44.952 45.100 0.228 0.000 0.914 96 G HN 0.694 nan 8.290 nan 0.000 0.480 97 S N -0.256 115.615 115.700 0.284 0.000 2.618 97 S HA 0.754 5.224 4.470 0.001 0.000 0.277 97 S C -1.913 172.917 174.600 0.385 0.000 1.138 97 S CA -0.920 57.454 58.200 0.289 0.000 0.844 97 S CB 2.266 65.587 63.200 0.200 0.000 1.127 97 S HN 0.912 nan 8.310 nan 0.000 0.474 98 W N 1.585 122.923 121.300 0.064 0.000 2.968 98 W HA 0.497 5.157 4.660 0.001 0.000 0.337 98 W C -0.658 175.815 176.519 -0.077 0.000 1.060 98 W CA -0.365 56.893 57.345 -0.145 0.000 1.240 98 W CB 0.183 29.563 29.460 -0.133 0.000 1.370 98 W HN 1.095 nan 8.180 nan 0.000 0.459 99 H N 4.021 122.793 119.070 -0.497 0.000 2.592 99 H HA -0.112 4.445 4.556 0.001 0.000 0.323 99 H C 1.465 176.654 175.328 -0.231 0.000 1.117 99 H CA 1.505 57.248 56.048 -0.507 0.000 1.120 99 H CB -0.798 28.427 29.762 -0.896 0.000 1.561 99 H HN 1.207 nan 8.280 nan 0.000 0.409 100 G N 0.457 109.252 108.800 -0.008 0.000 2.168 100 G HA2 -0.326 3.634 3.960 0.001 0.000 0.257 100 G HA3 -0.326 3.634 3.960 0.001 0.000 0.257 100 G C 0.162 175.090 174.900 0.047 0.000 0.997 100 G CA 0.721 45.831 45.100 0.017 0.000 0.708 100 G HN 0.613 nan 8.290 nan 0.000 0.520 101 T N 0.580 115.186 114.554 0.086 0.000 2.848 101 T HA 0.490 4.840 4.350 0.001 0.000 0.285 101 T C -0.991 173.812 174.700 0.171 0.000 0.995 101 T CA -0.608 61.563 62.100 0.118 0.000 0.970 101 T CB 1.817 70.755 68.868 0.117 0.000 0.976 101 T HN 0.104 nan 8.240 nan 0.000 0.441 102 D N 1.688 122.209 120.400 0.202 0.000 2.277 102 D HA 0.518 5.158 4.640 0.001 0.000 0.249 102 D C 0.929 177.432 176.300 0.339 0.000 1.134 102 D CA 0.172 54.351 54.000 0.299 0.000 0.863 102 D CB 1.541 42.529 40.800 0.314 0.000 1.143 102 D HN 0.792 nan 8.370 nan 0.000 0.458 103 G N 1.085 110.004 108.800 0.198 0.000 3.738 103 G HA2 0.393 4.353 3.960 0.001 0.000 0.241 103 G HA3 0.393 4.353 3.960 0.001 0.000 0.241 103 G C 0.422 175.054 174.900 -0.447 0.000 1.068 103 G CA -0.114 44.862 45.100 -0.206 0.000 0.899 103 G HN 0.580 nan 8.290 nan 0.000 0.519 104 G N -0.661 108.119 108.800 -0.034 0.000 2.619 104 G HA2 0.524 4.484 3.960 0.001 0.000 0.296 104 G HA3 0.524 4.484 3.960 0.001 0.000 0.296 104 G C -2.174 172.950 174.900 0.374 0.000 1.334 104 G CA -0.936 44.193 45.100 0.049 0.000 0.934 104 G HN 0.192 nan 8.290 nan 0.000 0.476 105 Y N 0.670 121.084 120.300 0.189 0.000 2.442 105 Y HA 0.771 5.322 4.550 0.000 0.000 0.344 105 Y C -1.184 174.839 175.900 0.206 0.000 0.976 105 Y CA -1.102 57.125 58.100 0.212 0.000 1.040 105 Y CB 1.704 40.248 38.460 0.140 0.000 1.228 105 Y HN 0.497 nan 8.280 nan 0.000 0.451 106 L N 4.798 125.741 121.223 -0.467 0.000 2.393 106 L HA 0.607 4.948 4.340 0.001 0.000 0.260 106 L C -1.209 175.410 176.870 -0.418 0.000 1.002 106 L CA -1.012 53.672 54.840 -0.259 0.000 0.818 106 L CB 2.723 44.740 42.059 -0.071 0.000 1.369 106 L HN 0.584 nan 8.230 nan 0.000 0.412 107 E N 2.185 122.357 120.200 -0.046 0.000 2.255 107 E HA 0.403 4.753 4.350 0.001 0.000 0.256 107 E C -1.582 175.051 176.600 0.055 0.000 0.887 107 E CA -0.674 55.761 56.400 0.059 0.000 0.782 107 E CB 2.905 32.815 29.700 0.351 0.000 1.214 107 E HN 0.209 nan 8.360 nan 0.000 0.417 108 L N 5.174 126.363 121.223 -0.056 0.000 2.287 108 L HA 0.441 4.782 4.340 0.001 0.000 0.287 108 L C -1.464 175.293 176.870 -0.188 0.000 1.022 108 L CA -0.486 54.243 54.840 -0.185 0.000 0.814 108 L CB 0.219 42.126 42.059 -0.252 0.000 1.217 108 L HN 0.404 nan 8.230 nan 0.000 0.420 109 Y N 1.827 121.904 120.300 -0.373 0.000 2.553 109 Y HA 0.599 5.149 4.550 0.000 0.000 0.347 109 Y C -1.510 174.255 175.900 -0.224 0.000 1.019 109 Y CA -2.135 55.759 58.100 -0.342 0.000 1.032 109 Y CB 0.438 38.706 38.460 -0.319 0.000 1.284 109 Y HN 0.521 nan 8.280 nan 0.000 0.466 110 W N 2.341 123.708 121.300 0.112 0.000 2.446 110 W HA 0.517 5.177 4.660 0.001 0.000 0.316 110 W C 1.037 177.638 176.519 0.137 0.000 1.376 110 W CA 0.021 57.391 57.345 0.041 0.000 1.300 110 W CB 1.440 30.941 29.460 0.068 0.000 1.351 110 W HN 0.927 nan 8.180 nan 0.000 0.530 111 A N 3.618 126.552 122.820 0.190 0.000 1.978 111 A HA -0.139 4.182 4.320 0.001 0.000 0.220 111 A C 2.069 179.786 177.584 0.222 0.000 1.170 111 A CA 1.891 54.069 52.037 0.234 0.000 0.636 111 A CB -0.648 18.453 19.000 0.169 0.000 0.810 111 A HN 0.732 nan 8.150 nan 0.000 0.448 112 A N -0.867 122.034 122.820 0.135 0.000 2.209 112 A HA 0.007 4.328 4.320 0.001 0.000 0.212 112 A C 1.723 179.271 177.584 -0.060 0.000 1.158 112 A CA 1.251 53.274 52.037 -0.024 0.000 0.742 112 A CB -0.231 18.709 19.000 -0.099 0.000 0.790 112 A HN 0.511 nan 8.150 nan 0.000 0.472 113 K N -0.142 120.287 120.400 0.047 0.000 2.399 113 K HA 0.119 4.440 4.320 0.001 0.000 0.204 113 K C -0.455 175.982 176.600 -0.272 0.000 1.023 113 K CA -0.126 56.086 56.287 -0.125 0.000 1.127 113 K CB 0.459 32.946 32.500 -0.021 0.000 0.856 113 K HN 0.457 nan 8.250 nan 0.000 0.514 114 D N 0.287 120.687 120.400 -0.001 0.000 2.340 114 D HA 0.170 4.810 4.640 0.001 0.000 0.240 114 D C 0.780 177.074 176.300 -0.010 0.000 1.001 114 D CA -0.468 53.563 54.000 0.053 0.000 0.888 114 D CB 1.841 42.904 40.800 0.437 0.000 1.310 114 D HN -0.097 nan 8.370 nan 0.000 0.474 115 L N 2.711 123.958 121.223 0.041 0.000 2.549 115 L HA -0.067 4.274 4.340 0.001 0.000 0.229 115 L C 2.213 179.249 176.870 0.277 0.000 1.158 115 L CA 0.451 55.361 54.840 0.118 0.000 0.842 115 L CB -0.426 41.803 42.059 0.284 0.000 0.952 115 L HN 0.520 nan 8.230 nan 0.000 0.452 116 I N -3.029 117.723 120.570 0.302 0.000 2.676 116 I HA -0.142 4.029 4.170 0.001 0.000 0.259 116 I C 2.481 178.840 176.117 0.404 0.000 1.194 116 I CA 1.170 62.732 61.300 0.435 0.000 1.473 116 I CB -0.419 37.794 38.000 0.356 0.000 1.096 116 I HN 0.187 nan 8.210 nan 0.000 0.443 117 S N -0.068 115.715 115.700 0.139 0.000 2.547 117 S HA -0.120 4.350 4.470 0.001 0.000 0.235 117 S C 1.664 176.126 174.600 -0.230 0.000 0.980 117 S CA 0.571 58.702 58.200 -0.116 0.000 0.941 117 S CB -0.890 62.179 63.200 -0.218 0.000 0.763 117 S HN 0.575 nan 8.310 nan 0.000 0.532 118 H N -0.148 118.824 119.070 -0.163 0.000 2.548 118 H HA 0.177 4.734 4.556 0.001 0.000 0.268 118 H C 0.267 175.222 175.328 -0.622 0.000 0.975 118 H CA 0.639 56.426 56.048 -0.436 0.000 1.195 118 H CB -0.060 29.319 29.762 -0.639 0.000 1.397 118 H HN 0.639 nan 8.280 nan 0.000 0.572 119 Y N -0.706 119.630 120.300 0.061 0.000 2.507 119 Y HA 0.143 4.694 4.550 0.001 0.000 0.254 119 Y C -0.095 175.792 175.900 -0.022 0.000 1.171 119 Y CA -0.593 57.452 58.100 -0.092 0.000 1.238 119 Y CB 0.267 38.456 38.460 -0.451 0.000 1.148 119 Y HN 0.067 nan 8.280 nan 0.000 0.525 120 Y N -3.092 117.186 120.300 -0.036 0.000 2.713 120 Y HA 0.451 5.002 4.550 0.001 0.000 0.335 120 Y C -1.764 174.125 175.900 -0.018 0.000 1.222 120 Y CA -2.141 55.947 58.100 -0.021 0.000 1.061 120 Y CB 0.952 39.396 38.460 -0.025 0.000 1.314 120 Y HN -0.149 nan 8.280 nan 0.000 0.453 121 D N 2.401 122.699 120.400 -0.169 0.000 2.483 121 D HA 0.473 5.114 4.640 0.001 0.000 0.220 121 D C -0.303 175.731 176.300 -0.443 0.000 1.173 121 D CA 0.140 53.982 54.000 -0.264 0.000 0.964 121 D CB 0.290 41.052 40.800 -0.064 0.000 1.046 121 D HN 0.904 nan 8.370 nan 0.000 0.517 122 A N 3.830 126.170 122.820 -0.800 0.000 2.450 122 A HA 0.285 4.605 4.320 0.001 0.000 0.255 122 A C 0.203 177.676 177.584 -0.186 0.000 1.096 122 A CA -0.553 51.119 52.037 -0.609 0.000 0.778 122 A CB 0.361 18.980 19.000 -0.636 0.000 1.031 122 A HN 0.686 nan 8.150 nan 0.000 0.494 123 D N 2.514 122.905 120.400 -0.016 0.000 2.255 123 D HA 0.381 5.022 4.640 0.001 0.000 0.249 123 D C -1.234 175.076 176.300 0.016 0.000 1.078 123 D CA -1.615 52.404 54.000 0.031 0.000 0.896 123 D CB 1.113 41.981 40.800 0.114 0.000 1.194 123 D HN 0.240 nan 8.370 nan 0.000 0.429 124 P HA -0.186 nan 4.420 nan 0.000 0.220 124 P C 0.221 177.324 177.300 -0.328 0.000 1.144 124 P CA 1.287 64.252 63.100 -0.226 0.000 0.800 124 P CB -0.030 31.478 31.700 -0.320 0.000 0.772 125 Y N -0.605 119.713 120.300 0.030 0.000 2.485 125 Y HA 0.165 4.715 4.550 0.001 0.000 0.260 125 Y C 0.670 176.782 175.900 0.354 0.000 1.173 125 Y CA -0.672 57.542 58.100 0.190 0.000 1.252 125 Y CB -0.324 38.234 38.460 0.163 0.000 1.123 125 Y HN -0.144 nan 8.280 nan 0.000 0.524 126 D N 1.263 121.865 120.400 0.337 0.000 2.455 126 D HA 0.157 4.797 4.640 0.001 0.000 0.241 126 D C -0.304 176.108 176.300 0.186 0.000 1.138 126 D CA 0.737 54.888 54.000 0.253 0.000 0.877 126 D CB 0.874 41.822 40.800 0.246 0.000 1.187 126 D HN 0.150 nan 8.370 nan 0.000 0.451 127 L N 1.094 122.296 121.223 -0.035 0.000 2.333 127 L HA 0.685 5.026 4.340 0.001 0.000 0.269 127 L C 0.870 177.385 176.870 -0.590 0.000 1.010 127 L CA -0.800 53.832 54.840 -0.346 0.000 0.818 127 L CB 2.150 43.953 42.059 -0.427 0.000 1.306 127 L HN 0.349 nan 8.230 nan 0.000 0.430 128 G N 1.316 109.463 108.800 -1.088 0.000 2.473 128 G HA2 0.698 4.658 3.960 0.001 0.000 0.321 128 G HA3 0.698 4.658 3.960 0.001 0.000 0.321 128 G C -2.000 172.298 174.900 -1.003 0.000 1.200 128 G CA -0.388 43.933 45.100 -1.299 0.000 0.963 128 G HN 0.338 nan 8.290 nan 0.000 0.483 129 L N 1.017 121.822 121.223 -0.698 0.000 2.476 129 L HA 0.510 4.850 4.340 0.001 0.000 0.269 129 L C -1.327 175.458 176.870 -0.141 0.000 0.965 129 L CA -0.787 53.830 54.840 -0.372 0.000 0.845 129 L CB 1.670 43.535 42.059 -0.324 0.000 1.259 129 L HN 0.551 nan 8.230 nan 0.000 0.403 130 H N 3.907 123.072 119.070 0.158 0.000 2.459 130 H HA 0.871 5.428 4.556 0.001 0.000 0.332 130 H C -0.655 174.876 175.328 0.339 0.000 1.094 130 H CA -0.369 55.761 56.048 0.138 0.000 1.224 130 H CB 1.923 31.636 29.762 -0.081 0.000 1.449 130 H HN 0.763 nan 8.280 nan 0.000 0.484 131 A N 1.777 124.919 122.820 0.536 0.000 2.414 131 A HA 0.798 5.119 4.320 0.001 0.000 0.306 131 A C -1.017 176.918 177.584 0.585 0.000 1.054 131 A CA -0.433 51.888 52.037 0.474 0.000 0.724 131 A CB 1.525 20.684 19.000 0.264 0.000 1.267 131 A HN 0.768 nan 8.150 nan 0.000 0.418 132 A N 1.726 124.788 122.820 0.404 0.000 2.422 132 A HA 0.746 5.067 4.320 0.001 0.000 0.302 132 A C -1.047 176.579 177.584 0.070 0.000 1.041 132 A CA -0.326 51.843 52.037 0.221 0.000 0.708 132 A CB 0.813 19.734 19.000 -0.132 0.000 1.257 132 A HN 0.753 nan 8.150 nan 0.000 0.414 133 I N 2.487 123.074 120.570 0.029 0.000 2.362 133 I HA 0.395 4.565 4.170 0.001 0.000 0.289 133 I C 1.352 177.352 176.117 -0.194 0.000 0.994 133 I CA -0.536 60.715 61.300 -0.081 0.000 1.158 133 I CB 1.988 39.997 38.000 0.014 0.000 1.315 133 I HN 0.827 nan 8.210 nan 0.000 0.451 134 A N 4.793 127.259 122.820 -0.591 0.000 1.877 134 A HA -0.097 4.223 4.320 0.001 0.000 0.216 134 A C 0.710 178.087 177.584 -0.345 0.000 1.186 134 A CA 1.208 52.751 52.037 -0.823 0.000 0.620 134 A CB -0.282 17.553 19.000 -1.942 0.000 0.822 134 A HN 0.689 nan 8.150 nan 0.000 0.443 135 D N -0.115 120.074 120.400 -0.351 0.000 2.312 135 D HA 0.280 4.920 4.640 0.001 0.000 0.252 135 D C 0.869 176.980 176.300 -0.316 0.000 1.150 135 D CA -0.369 53.473 54.000 -0.264 0.000 0.870 135 D CB 1.599 42.242 40.800 -0.262 0.000 1.153 135 D HN 0.126 nan 8.370 nan 0.000 0.457 136 L N 3.516 124.485 121.223 -0.423 0.000 2.083 136 L HA -0.230 4.110 4.340 0.001 0.000 0.209 136 L C 2.165 178.846 176.870 -0.316 0.000 1.083 136 L CA 1.811 56.287 54.840 -0.606 0.000 0.752 136 L CB -0.602 41.150 42.059 -0.512 0.000 0.899 136 L HN 0.444 nan 8.230 nan 0.000 0.433 137 S N -0.783 114.785 115.700 -0.220 0.000 2.348 137 S HA -0.262 4.208 4.470 0.001 0.000 0.221 137 S C 2.011 176.526 174.600 -0.141 0.000 1.033 137 S CA 1.384 59.494 58.200 -0.151 0.000 1.010 137 S CB -0.712 62.417 63.200 -0.119 0.000 0.891 137 S HN 0.522 nan 8.310 nan 0.000 0.442 138 K N 0.869 121.159 120.400 -0.183 0.000 2.103 138 K HA -0.037 4.284 4.320 0.001 0.000 0.207 138 K C 2.179 178.740 176.600 -0.065 0.000 1.048 138 K CA 1.416 57.600 56.287 -0.171 0.000 0.930 138 K CB -0.725 31.530 32.500 -0.409 0.000 0.716 138 K HN 0.282 nan 8.250 nan 0.000 0.444 139 V N 2.175 122.024 119.914 -0.109 0.000 2.255 139 V HA -0.308 3.812 4.120 0.001 0.000 0.247 139 V C 1.535 177.607 176.094 -0.037 0.000 1.051 139 V CA 2.072 64.339 62.300 -0.055 0.000 1.018 139 V CB -0.673 31.076 31.823 -0.124 0.000 0.641 139 V HN 0.414 nan 8.190 nan 0.000 0.445 140 N N -0.482 118.175 118.700 -0.072 0.000 2.520 140 N HA -0.084 4.656 4.740 0.001 0.000 0.185 140 N C 1.508 177.003 175.510 -0.026 0.000 1.068 140 N CA 0.417 53.439 53.050 -0.047 0.000 0.911 140 N CB -0.069 38.379 38.487 -0.064 0.000 0.961 140 N HN 0.454 nan 8.380 nan 0.000 0.446 141 R N 0.009 120.499 120.500 -0.018 0.000 2.427 141 R HA 0.137 4.477 4.340 0.001 0.000 0.262 141 R C 0.695 177.004 176.300 0.016 0.000 0.943 141 R CA 0.087 56.185 56.100 -0.004 0.000 1.081 141 R CB 0.648 30.943 30.300 -0.007 0.000 1.166 141 R HN 0.119 nan 8.270 nan 0.000 0.534 142 G N 1.084 109.898 108.800 0.023 0.000 2.160 142 G HA2 -0.343 3.617 3.960 0.001 0.000 0.251 142 G HA3 -0.343 3.617 3.960 0.001 0.000 0.251 142 G C 0.428 175.335 174.900 0.012 0.000 1.008 142 G CA 0.251 45.357 45.100 0.011 0.000 0.724 142 G HN 0.443 nan 8.290 nan 0.000 0.514 143 F N 1.384 121.275 119.950 -0.098 0.000 2.102 143 F HA 0.083 4.610 4.527 0.001 0.000 0.298 143 F C 2.419 178.146 175.800 -0.120 0.000 1.105 143 F CA 2.878 60.803 58.000 -0.125 0.000 1.239 143 F CB -0.527 38.394 39.000 -0.132 0.000 0.991 143 F HN 0.161 nan 8.300 nan 0.000 0.474 144 G N 0.326 109.143 108.800 0.027 0.000 2.459 144 G HA2 -0.229 3.732 3.960 0.001 0.000 0.217 144 G HA3 -0.229 3.732 3.960 0.001 0.000 0.217 144 G C -0.694 174.115 174.900 -0.152 0.000 1.183 144 G CA 0.952 46.018 45.100 -0.058 0.000 0.776 144 G HN 0.304 nan 8.290 nan 0.000 0.552 145 P HA -0.037 nan 4.420 nan 0.000 0.219 145 P C 1.891 179.093 177.300 -0.165 0.000 1.146 145 P CA 0.434 63.468 63.100 -0.109 0.000 0.808 145 P CB 0.002 31.671 31.700 -0.052 0.000 0.779 146 L N -1.399 119.682 121.223 -0.236 0.000 2.068 146 L HA -0.049 4.291 4.340 0.001 0.000 0.204 146 L C 1.984 178.630 176.870 -0.372 0.000 1.076 146 L CA 1.804 56.471 54.840 -0.288 0.000 0.753 146 L CB -0.990 40.867 42.059 -0.337 0.000 0.910 146 L HN -0.112 nan 8.230 nan 0.000 0.439 147 L N -1.374 119.537 121.223 -0.520 0.000 2.209 147 L HA -0.046 4.295 4.340 0.001 0.000 0.207 147 L C 2.419 179.095 176.870 -0.323 0.000 1.094 147 L CA 0.740 55.254 54.840 -0.543 0.000 0.790 147 L CB -1.021 40.565 42.059 -0.788 0.000 0.932 147 L HN 0.271 nan 8.230 nan 0.000 0.447 148 L N 0.680 121.761 121.223 -0.237 0.000 2.089 148 L HA -0.174 4.166 4.340 0.001 0.000 0.213 148 L C -0.241 176.562 176.870 -0.111 0.000 1.079 148 L CA 2.271 57.026 54.840 -0.142 0.000 0.758 148 L CB -2.009 39.976 42.059 -0.124 0.000 0.891 148 L HN 0.153 nan 8.230 nan 0.000 0.433 149 P HA -0.131 nan 4.420 nan 0.000 0.217 149 P C 1.539 178.799 177.300 -0.067 0.000 1.150 149 P CA 1.349 64.407 63.100 -0.069 0.000 0.832 149 P CB 0.013 31.669 31.700 -0.073 0.000 0.787 150 R N -0.936 119.493 120.500 -0.117 0.000 2.090 150 R HA 0.032 4.372 4.340 0.001 0.000 0.228 150 R C 2.283 178.527 176.300 -0.094 0.000 1.110 150 R CA 0.981 57.017 56.100 -0.106 0.000 0.973 150 R CB -0.783 29.417 30.300 -0.166 0.000 0.869 150 R HN 0.244 nan 8.270 nan 0.000 0.440 151 I N 0.782 121.284 120.570 -0.115 0.000 2.202 151 I HA -0.239 3.931 4.170 0.001 0.000 0.242 151 I C 2.460 178.506 176.117 -0.120 0.000 1.091 151 I CA 1.232 62.470 61.300 -0.103 0.000 1.368 151 I CB -0.404 37.539 38.000 -0.094 0.000 1.058 151 I HN 0.037 nan 8.210 nan 0.000 0.410 152 V N -0.574 119.269 119.914 -0.117 0.000 2.515 152 V HA -0.146 3.975 4.120 0.001 0.000 0.250 152 V C 2.588 178.565 176.094 -0.195 0.000 1.058 152 V CA 1.513 63.673 62.300 -0.233 0.000 1.064 152 V CB -1.418 30.321 31.823 -0.141 0.000 0.675 152 V HN 0.331 nan 8.190 nan 0.000 0.461 153 A N 0.441 123.256 122.820 -0.009 0.000 1.902 153 A HA -0.194 4.126 4.320 0.001 0.000 0.217 153 A C 2.582 180.199 177.584 0.055 0.000 1.181 153 A CA 2.369 54.466 52.037 0.100 0.000 0.623 153 A CB -1.042 17.994 19.000 0.061 0.000 0.818 153 A HN 0.621 nan 8.150 nan 0.000 0.443 154 S N -0.669 115.021 115.700 -0.017 0.000 2.368 154 S HA -0.120 4.350 4.470 0.001 0.000 0.224 154 S C 1.927 176.501 174.600 -0.043 0.000 1.029 154 S CA 1.567 59.755 58.200 -0.020 0.000 0.988 154 S CB -0.519 62.660 63.200 -0.036 0.000 0.838 154 S HN 0.299 nan 8.310 nan 0.000 0.462 155 V N 1.259 121.092 119.914 -0.135 0.000 2.287 155 V HA -0.164 3.957 4.120 0.001 0.000 0.248 155 V C 2.069 178.098 176.094 -0.108 0.000 1.053 155 V CA 2.169 64.347 62.300 -0.202 0.000 1.027 155 V CB -0.991 30.602 31.823 -0.384 0.000 0.646 155 V HN 0.562 nan 8.190 nan 0.000 0.447 156 F N 0.376 120.307 119.950 -0.032 0.000 2.134 156 F HA -0.163 4.364 4.527 0.001 0.000 0.299 156 F C 2.520 178.313 175.800 -0.012 0.000 1.097 156 F CA 0.984 58.973 58.000 -0.018 0.000 1.264 156 F CB -0.475 38.519 39.000 -0.010 0.000 1.001 156 F HN 0.129 nan 8.300 nan 0.000 0.479 157 A N 0.444 123.374 122.820 0.182 0.000 1.902 157 A HA -0.237 4.084 4.320 0.001 0.000 0.217 157 A C 1.812 179.438 177.584 0.070 0.000 1.181 157 A CA 2.073 54.169 52.037 0.099 0.000 0.623 157 A CB -1.075 17.966 19.000 0.068 0.000 0.818 157 A HN 0.486 nan 8.150 nan 0.000 0.443 158 N N -1.073 117.659 118.700 0.054 0.000 2.331 158 N HA -0.077 4.663 4.740 0.001 0.000 0.180 158 N C 0.135 175.685 175.510 0.066 0.000 1.019 158 N CA 0.876 53.952 53.050 0.043 0.000 0.881 158 N CB 0.169 38.664 38.487 0.013 0.000 0.972 158 N HN 0.389 nan 8.380 nan 0.000 0.435 159 E N 0.318 120.571 120.200 0.088 0.000 2.675 159 E HA 0.167 4.517 4.350 0.001 0.000 0.236 159 E C -2.091 174.569 176.600 0.101 0.000 1.059 159 E CA -2.320 54.150 56.400 0.117 0.000 0.775 159 E CB 1.054 30.867 29.700 0.190 0.000 1.356 159 E HN -0.016 nan 8.360 nan 0.000 0.403 160 P HA -0.122 nan 4.420 nan 0.000 0.228 160 P C 0.489 177.756 177.300 -0.055 0.000 1.151 160 P CA 0.609 63.711 63.100 0.002 0.000 0.770 160 P CB 0.345 32.035 31.700 -0.017 0.000 0.786 161 R N -1.102 119.313 120.500 -0.141 0.000 2.275 161 R HA 0.072 4.412 4.340 0.001 0.000 0.199 161 R C 1.098 177.335 176.300 -0.105 0.000 0.989 161 R CA -0.019 55.886 56.100 -0.325 0.000 1.016 161 R CB -0.666 29.044 30.300 -0.984 0.000 0.918 161 R HN 0.174 nan 8.270 nan 0.000 0.473 162 C N 2.118 121.481 119.300 0.105 0.000 2.566 162 C HA 0.208 4.669 4.460 0.001 0.000 0.393 162 C C 1.391 176.508 174.990 0.211 0.000 1.309 162 C CA -0.575 58.608 59.018 0.275 0.000 1.801 162 C CB -0.041 27.902 27.740 0.340 0.000 2.493 162 C HN 0.408 nan 8.230 nan 0.000 0.575 163 R N 3.431 124.039 120.500 0.181 0.000 2.312 163 R HA 0.153 4.494 4.340 0.001 0.000 0.205 163 R C 0.479 176.850 176.300 0.117 0.000 0.904 163 R CA 0.303 56.450 56.100 0.078 0.000 1.052 163 R CB -0.138 30.202 30.300 0.066 0.000 1.014 163 R HN 0.898 nan 8.270 nan 0.000 0.503 164 R N -0.989 119.677 120.500 0.277 0.000 2.709 164 R HA 0.446 4.787 4.340 0.001 0.000 0.270 164 R C -1.338 175.096 176.300 0.224 0.000 1.038 164 R CA -0.701 55.579 56.100 0.299 0.000 0.872 164 R CB 0.774 31.171 30.300 0.161 0.000 1.259 164 R HN -0.151 nan 8.270 nan 0.000 0.473 165 I N 2.583 123.220 120.570 0.111 0.000 2.406 165 I HA 0.359 4.530 4.170 0.001 0.000 0.290 165 I C -0.378 175.499 176.117 -0.399 0.000 0.999 165 I CA -1.328 59.817 61.300 -0.258 0.000 1.124 165 I CB 2.057 39.794 38.000 -0.438 0.000 1.289 165 I HN 0.432 nan 8.210 nan 0.000 0.441 166 M N 6.162 125.445 119.600 -0.528 0.000 2.233 166 M HA 0.461 4.942 4.480 0.001 0.000 0.355 166 M C -0.920 174.965 176.300 -0.690 0.000 1.191 166 M CA -0.235 54.791 55.300 -0.456 0.000 1.101 166 M CB 0.550 32.966 32.600 -0.306 0.000 1.592 166 M HN 0.232 nan 8.290 nan 0.000 0.461 167 F N 1.896 121.851 119.950 0.009 0.000 2.529 167 F HA 0.338 4.866 4.527 0.001 0.000 0.320 167 F C 0.114 175.993 175.800 0.132 0.000 1.118 167 F CA -1.217 56.815 58.000 0.055 0.000 0.915 167 F CB 1.635 40.663 39.000 0.047 0.000 1.161 167 F HN 0.556 nan 8.300 nan 0.000 0.445 168 D N 2.508 123.082 120.400 0.290 0.000 2.613 168 D HA 0.201 4.841 4.640 0.001 0.000 0.312 168 D C -3.010 173.397 176.300 0.177 0.000 1.202 168 D CA -1.695 52.441 54.000 0.228 0.000 0.825 168 D CB 0.479 41.381 40.800 0.170 0.000 1.113 168 D HN 0.163 nan 8.370 nan 0.000 0.502 169 P HA 0.101 nan 4.420 nan 0.000 0.272 169 P C 0.186 177.540 177.300 0.091 0.000 1.240 169 P CA -0.312 62.843 63.100 0.092 0.000 0.791 169 P CB 1.291 33.033 31.700 0.070 0.000 0.978 170 D N 0.121 120.538 120.400 0.029 0.000 2.472 170 D HA -0.104 4.536 4.640 0.001 0.000 0.237 170 D C 1.381 177.718 176.300 0.063 0.000 1.141 170 D CA 0.255 54.281 54.000 0.044 0.000 0.875 170 D CB 0.460 41.249 40.800 -0.018 0.000 1.192 170 D HN 0.521 nan 8.370 nan 0.000 0.450 171 H N 2.392 121.486 119.070 0.040 0.000 2.543 171 H HA -0.003 4.553 4.556 0.001 0.000 0.286 171 H C 1.234 176.576 175.328 0.023 0.000 1.037 171 H CA 1.116 57.194 56.048 0.051 0.000 1.250 171 H CB 0.147 29.935 29.762 0.043 0.000 1.373 171 H HN 0.291 nan 8.280 nan 0.000 0.580 172 R N -0.053 120.126 120.500 -0.535 0.000 2.312 172 R HA 0.060 4.400 4.340 0.001 0.000 0.205 172 R C 0.368 176.555 176.300 -0.188 0.000 0.904 172 R CA 0.120 55.972 56.100 -0.413 0.000 1.052 172 R CB 0.245 30.289 30.300 -0.427 0.000 1.014 172 R HN 0.189 nan 8.270 nan 0.000 0.503 173 N N 1.533 120.155 118.700 -0.129 0.000 2.895 173 N HA -0.006 4.734 4.740 0.001 0.000 0.277 173 N C 0.110 175.557 175.510 -0.104 0.000 1.185 173 N CA 0.343 53.339 53.050 -0.089 0.000 1.106 173 N CB 0.648 39.099 38.487 -0.060 0.000 1.422 173 N HN -0.008 nan 8.380 nan 0.000 0.521 174 T N 0.611 115.095 114.554 -0.116 0.000 2.788 174 T HA -0.124 4.226 4.350 0.001 0.000 0.268 174 T C 1.834 176.412 174.700 -0.204 0.000 1.044 174 T CA 1.496 63.506 62.100 -0.149 0.000 1.139 174 T CB -0.058 68.734 68.868 -0.126 0.000 0.867 174 T HN 0.560 nan 8.240 nan 0.000 0.454 175 A N 1.447 124.172 122.820 -0.158 0.000 1.908 175 A HA -0.143 4.178 4.320 0.001 0.000 0.218 175 A C 2.562 180.010 177.584 -0.227 0.000 1.181 175 A CA 2.109 54.044 52.037 -0.171 0.000 0.627 175 A CB -1.192 17.759 19.000 -0.082 0.000 0.818 175 A HN 0.477 nan 8.150 nan 0.000 0.445 176 T N -0.624 113.818 114.554 -0.186 0.000 2.851 176 T HA -0.057 4.294 4.350 0.001 0.000 0.262 176 T C 2.050 176.548 174.700 -0.337 0.000 1.043 176 T CA 1.217 63.189 62.100 -0.213 0.000 1.140 176 T CB -0.187 68.605 68.868 -0.128 0.000 0.872 176 T HN 0.495 nan 8.240 nan 0.000 0.446 177 R N 0.740 121.055 120.500 -0.309 0.000 2.081 177 R HA 0.019 4.359 4.340 0.001 0.000 0.235 177 R C 2.623 178.566 176.300 -0.594 0.000 1.131 177 R CA 1.008 56.853 56.100 -0.424 0.000 0.960 177 R CB -0.208 29.999 30.300 -0.156 0.000 0.856 177 R HN 0.059 nan 8.270 nan 0.000 0.436 178 R N 1.231 121.373 120.500 -0.598 0.000 2.096 178 R HA -0.095 4.245 4.340 0.001 0.000 0.235 178 R C 1.983 177.616 176.300 -1.112 0.000 1.127 178 R CA 1.113 56.638 56.100 -0.958 0.000 0.968 178 R CB -0.732 28.893 30.300 -1.125 0.000 0.861 178 R HN 0.148 nan 8.270 nan 0.000 0.440 179 L N -0.342 120.464 121.223 -0.696 0.000 2.027 179 L HA -0.157 4.183 4.340 0.001 0.000 0.206 179 L C 2.033 178.706 176.870 -0.328 0.000 1.074 179 L CA 1.708 56.350 54.840 -0.329 0.000 0.745 179 L CB -0.784 41.141 42.059 -0.223 0.000 0.898 179 L HN 0.240 nan 8.230 nan 0.000 0.433 180 C N -0.401 118.586 119.300 -0.522 0.000 2.425 180 C HA -0.144 4.317 4.460 0.001 0.000 0.277 180 C C 2.545 177.319 174.990 -0.361 0.000 1.280 180 C CA 0.883 59.573 59.018 -0.547 0.000 1.744 180 C CB -0.961 26.197 27.740 -0.972 0.000 1.989 180 C HN 0.583 nan 8.230 nan 0.000 0.491 181 E N -0.527 119.420 120.200 -0.421 0.000 2.028 181 E HA -0.175 4.176 4.350 0.001 0.000 0.191 181 E C 2.102 178.689 176.600 -0.021 0.000 0.988 181 E CA 1.283 57.562 56.400 -0.202 0.000 0.799 181 E CB -0.170 29.355 29.700 -0.291 0.000 0.755 181 E HN 0.674 nan 8.360 nan 0.000 0.447 182 W N 0.445 121.677 121.300 -0.112 0.000 2.350 182 W HA -0.056 4.604 4.660 0.001 0.000 0.289 182 W C 2.156 178.629 176.519 -0.076 0.000 1.215 182 W CA 1.026 58.320 57.345 -0.085 0.000 1.236 182 W CB -0.755 28.648 29.460 -0.095 0.000 1.130 182 W HN 0.109 nan 8.180 nan 0.000 0.541 183 A N -0.517 122.375 122.820 0.121 0.000 2.238 183 A HA 0.391 4.711 4.320 0.001 0.000 0.208 183 A C 1.833 179.451 177.584 0.056 0.000 1.177 183 A CA 1.225 53.293 52.037 0.051 0.000 0.804 183 A CB -0.730 18.255 19.000 -0.026 0.000 0.823 183 A HN 0.535 nan 8.150 nan 0.000 0.482 184 G N -1.748 107.093 108.800 0.069 0.000 2.136 184 G HA2 -0.255 3.706 3.960 0.001 0.000 0.242 184 G HA3 -0.255 3.706 3.960 0.001 0.000 0.242 184 G C 0.258 175.224 174.900 0.109 0.000 0.989 184 G CA -0.018 45.132 45.100 0.083 0.000 0.682 184 G HN 0.567 nan 8.290 nan 0.000 0.522 185 C N 0.172 119.544 119.300 0.120 0.000 2.689 185 C HA 0.546 5.006 4.460 0.001 0.000 0.409 185 C C 1.054 176.201 174.990 0.261 0.000 1.293 185 C CA -0.124 59.017 59.018 0.206 0.000 2.136 185 C CB 0.940 28.830 27.740 0.249 0.000 2.719 185 C HN 0.526 nan 8.230 nan 0.000 0.644 186 K N 1.226 121.775 120.400 0.249 0.000 2.205 186 K HA 0.424 4.745 4.320 0.001 0.000 0.279 186 K C -0.621 176.145 176.600 0.276 0.000 1.027 186 K CA -0.155 56.262 56.287 0.216 0.000 0.932 186 K CB 0.262 32.841 32.500 0.133 0.000 1.032 186 K HN 0.448 nan 8.250 nan 0.000 0.466 187 F N 4.620 124.596 119.950 0.042 0.000 2.411 187 F HA 0.296 4.823 4.527 0.001 0.000 0.350 187 F C -0.288 175.427 175.800 -0.141 0.000 1.114 187 F CA -0.885 57.007 58.000 -0.181 0.000 1.135 187 F CB 0.523 39.429 39.000 -0.157 0.000 1.120 187 F HN 0.388 nan 8.300 nan 0.000 0.495 188 L N 5.805 126.634 121.223 -0.658 0.000 3.110 188 L HA 0.485 4.825 4.340 0.001 0.000 0.266 188 L C 0.557 177.027 176.870 -0.667 0.000 1.257 188 L CA 0.273 54.810 54.840 -0.504 0.000 1.038 188 L CB -0.130 41.801 42.059 -0.214 0.000 1.395 188 L HN 0.959 nan 8.230 nan 0.000 0.566 189 G N -0.185 107.562 108.800 -1.755 0.000 2.795 189 G HA2 -0.172 3.788 3.960 0.001 0.000 0.664 189 G HA3 -0.172 3.788 3.960 0.001 0.000 0.664 189 G C -0.420 174.117 174.900 -0.605 0.000 1.381 189 G CA -0.801 43.545 45.100 -1.257 0.000 0.853 189 G HN 0.205 nan 8.290 nan 0.000 0.545 190 E N 0.038 120.004 120.200 -0.389 0.000 2.283 190 E HA 0.638 4.988 4.350 0.001 0.000 0.271 190 E C -0.571 175.672 176.600 -0.594 0.000 1.031 190 E CA -0.502 55.769 56.400 -0.216 0.000 0.868 190 E CB 1.057 30.712 29.700 -0.074 0.000 1.094 190 E HN 0.577 nan 8.360 nan 0.000 0.401 191 H N -0.039 118.954 119.070 -0.129 0.000 2.954 191 H HA 0.201 4.757 4.556 0.001 0.000 0.361 191 H C -1.300 173.902 175.328 -0.209 0.000 1.122 191 H CA -0.765 55.182 56.048 -0.168 0.000 1.217 191 H CB 1.242 30.826 29.762 -0.297 0.000 1.776 191 H HN 0.286 nan 8.280 nan 0.000 0.533 192 D N 2.339 122.719 120.400 -0.034 0.000 2.317 192 D HA 0.184 4.824 4.640 0.001 0.000 0.252 192 D C 0.497 176.780 176.300 -0.027 0.000 1.174 192 D CA 0.140 54.116 54.000 -0.039 0.000 0.866 192 D CB 1.387 42.181 40.800 -0.011 0.000 1.127 192 D HN 0.654 nan 8.370 nan 0.000 0.467 193 T N -1.373 113.147 114.554 -0.058 0.000 2.844 193 T HA 0.229 4.579 4.350 0.001 0.000 0.274 193 T C 1.552 176.294 174.700 0.069 0.000 0.991 193 T CA -0.515 61.580 62.100 -0.009 0.000 0.983 193 T CB 0.799 69.606 68.868 -0.103 0.000 1.310 193 T HN 0.162 nan 8.240 nan 0.000 0.596 194 T N 2.259 116.879 114.554 0.110 0.000 2.653 194 T HA -0.189 4.162 4.350 0.001 0.000 0.267 194 T C 0.961 175.705 174.700 0.073 0.000 1.037 194 T CA 2.504 64.662 62.100 0.096 0.000 1.159 194 T CB -0.696 68.237 68.868 0.109 0.000 0.859 194 T HN 0.925 nan 8.240 nan 0.000 0.449 195 N N 0.242 118.983 118.700 0.068 0.000 2.475 195 N HA 0.201 4.941 4.740 0.001 0.000 0.272 195 N C -0.358 175.187 175.510 0.057 0.000 1.482 195 N CA -0.730 52.358 53.050 0.064 0.000 0.863 195 N CB 0.532 39.064 38.487 0.076 0.000 1.400 195 N HN 0.511 nan 8.380 nan 0.000 0.489 196 R N -1.583 118.945 120.500 0.046 0.000 2.828 196 R HA 0.368 4.708 4.340 0.001 0.000 0.280 196 R C -1.822 174.498 176.300 0.033 0.000 1.020 196 R CA -0.960 55.171 56.100 0.052 0.000 0.855 196 R CB 1.017 31.347 30.300 0.049 0.000 1.278 196 R HN 0.094 nan 8.270 nan 0.000 0.495 197 R N 2.546 123.090 120.500 0.073 0.000 2.310 197 R HA 0.437 4.778 4.340 0.001 0.000 0.324 197 R C -0.343 176.026 176.300 0.114 0.000 0.955 197 R CA -0.619 55.478 56.100 -0.005 0.000 0.830 197 R CB 1.119 31.270 30.300 -0.249 0.000 1.154 197 R HN 0.718 nan 8.270 nan 0.000 0.458 198 M N 2.371 122.002 119.600 0.052 0.000 2.613 198 M HA 0.716 5.197 4.480 0.001 0.000 0.301 198 M C -0.947 175.449 176.300 0.160 0.000 1.205 198 M CA -0.670 54.698 55.300 0.112 0.000 0.950 198 M CB 2.140 34.771 32.600 0.052 0.000 1.585 198 M HN 0.486 nan 8.290 nan 0.000 0.490 199 A N 2.333 125.286 122.820 0.221 0.000 2.291 199 A HA 0.702 5.022 4.320 0.001 0.000 0.311 199 A C -1.334 176.381 177.584 0.218 0.000 1.224 199 A CA -0.665 51.533 52.037 0.269 0.000 0.821 199 A CB 0.794 20.026 19.000 0.386 0.000 1.172 199 A HN 0.847 nan 8.150 nan 0.000 0.494 200 L N 3.182 124.440 121.223 0.059 0.000 2.276 200 L HA 0.693 5.034 4.340 0.001 0.000 0.286 200 L C -1.365 175.416 176.870 -0.148 0.000 1.061 200 L CA 0.046 54.887 54.840 0.002 0.000 0.807 200 L CB 0.237 42.260 42.059 -0.060 0.000 1.177 200 L HN 0.616 nan 8.230 nan 0.000 0.429 201 Y N 3.372 123.751 120.300 0.133 0.000 2.536 201 Y HA 0.794 5.344 4.550 0.001 0.000 0.347 201 Y C -0.042 175.915 175.900 0.096 0.000 1.000 201 Y CA -0.763 57.437 58.100 0.168 0.000 1.051 201 Y CB 2.158 40.755 38.460 0.229 0.000 1.259 201 Y HN 0.669 nan 8.280 nan 0.000 0.468 202 A N 2.408 125.381 122.820 0.254 0.000 2.343 202 A HA 0.668 4.988 4.320 0.001 0.000 0.308 202 A C -2.004 175.720 177.584 0.234 0.000 1.092 202 A CA -0.618 51.507 52.037 0.147 0.000 0.751 202 A CB 1.005 20.021 19.000 0.026 0.000 1.203 202 A HN 0.651 nan 8.150 nan 0.000 0.452 203 L N 2.777 124.164 121.223 0.273 0.000 2.264 203 L HA 0.396 4.736 4.340 0.001 0.000 0.287 203 L C 0.137 177.187 176.870 0.299 0.000 1.039 203 L CA 0.055 55.082 54.840 0.313 0.000 0.829 203 L CB 0.454 42.779 42.059 0.444 0.000 1.211 203 L HN 0.724 nan 8.230 nan 0.000 0.427 204 E N 3.651 123.957 120.200 0.176 0.000 2.373 204 E HA 0.340 4.690 4.350 0.001 0.000 0.267 204 E C 0.080 176.613 176.600 -0.113 0.000 1.032 204 E CA -0.214 56.228 56.400 0.070 0.000 0.889 204 E CB 0.789 30.508 29.700 0.032 0.000 0.984 204 E HN 0.799 nan 8.360 nan 0.000 0.425 205 A N 4.565 127.134 122.820 -0.419 0.000 2.507 205 A HA 0.139 4.459 4.320 0.001 0.000 0.235 205 A C -1.828 175.446 177.584 -0.516 0.000 1.070 205 A CA -1.010 50.384 52.037 -1.072 0.000 0.768 205 A CB -0.523 17.928 19.000 -0.914 0.000 1.011 205 A HN 0.418 nan 8.150 nan 0.000 0.502 206 P HA 0.040 nan 4.420 nan 0.000 0.264 206 P C 0.173 177.378 177.300 -0.158 0.000 1.193 206 P CA 0.320 63.296 63.100 -0.206 0.000 0.763 206 P CB -0.012 31.603 31.700 -0.142 0.000 0.810 207 T N 0.299 114.796 114.554 -0.096 0.000 3.859 207 T HA 0.047 4.398 4.350 0.001 0.000 0.251 207 T C 1.086 175.752 174.700 -0.056 0.000 1.079 207 T CA -0.073 61.986 62.100 -0.070 0.000 1.151 207 T CB -1.418 67.424 68.868 -0.043 0.000 1.173 207 T HN 0.473 nan 8.240 nan 0.000 0.885 208 T N 1.964 116.478 114.554 -0.066 0.000 3.807 208 T HA -0.330 4.021 4.350 0.001 0.000 0.146 208 T C 0.884 175.563 174.700 -0.034 0.000 1.752 208 T CA 2.016 64.086 62.100 -0.049 0.000 0.978 208 T CB -1.333 67.511 68.868 -0.040 0.000 1.051 208 T HN 1.270 nan 8.240 nan 0.000 0.456 209 A N 0.000 122.804 122.820 -0.027 0.000 2.254 209 A HA 0.000 4.320 4.320 0.001 0.000 0.244 209 A CA 0.000 52.025 52.037 -0.019 0.000 0.836 209 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486