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 1s4d_1_L DATA FIRST_RESID 7 DATA SEQUENCE AGLPALEKGS VWLVGAGPGD PGLLTLHAAN ALRQADVIVH DALVNEDCLK DATA SEQUENCE LARPGAVLEF AGKXGGKPSX KQRDISLRLV ELARAGNRVL RLKGGDPFVF DATA SEQUENCE GRGGEEALTL VEHQVPFRIV PGITAGIGGL AYAGIPVTHR EVNHAVTFLT DATA SEQUENCE GHXXXXXVPD RINWQGIASG SPVIVMYMAM KHIGAITANL IAGGRSPDEP DATA SEQUENCE VAFVCNAATP QQAVLETTLA RAEADVAAAG LEPPAIVVVG EVVRLRAALD DATA SEQUENCE WIGA 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.597 177.584 0.021 0.000 1.274 7 A CA 0.000 52.045 52.037 0.013 0.000 0.836 7 A CB 0.000 19.017 19.000 0.027 0.000 0.831 8 G N -0.847 107.973 108.800 0.034 0.000 3.829 8 G HA2 0.548 4.508 3.960 0.000 0.000 0.226 8 G HA3 0.548 4.508 3.960 0.000 0.000 0.226 8 G C -0.654 174.276 174.900 0.049 0.000 1.243 8 G CA 0.421 45.543 45.100 0.036 0.000 1.211 8 G HN 1.815 nan 8.290 nan 0.000 0.641 9 L N -2.782 118.487 121.223 0.077 0.000 2.242 9 L HA 0.967 5.307 4.340 0.000 0.000 0.261 9 L C -2.157 174.808 176.870 0.157 0.000 1.052 9 L CA -3.084 51.820 54.840 0.106 0.000 0.972 9 L CB -1.484 40.641 42.059 0.110 0.000 1.562 9 L HN -0.139 nan 8.230 nan 0.000 0.509 10 P HA 0.114 nan 4.420 nan 0.000 0.258 10 P C -0.783 176.722 177.300 0.342 0.000 1.128 10 P CA 0.693 63.920 63.100 0.210 0.000 0.760 10 P CB -0.493 31.273 31.700 0.111 0.000 0.715 11 A N 3.953 126.937 122.820 0.273 0.000 2.306 11 A HA 0.503 4.823 4.320 0.000 0.000 0.330 11 A C -0.201 177.473 177.584 0.150 0.000 1.146 11 A CA -0.844 51.299 52.037 0.175 0.000 0.827 11 A CB 0.791 19.834 19.000 0.071 0.000 1.178 11 A HN 0.619 nan 8.150 nan 0.000 0.490 12 L N 2.247 123.303 121.223 -0.277 0.000 2.342 12 L HA 0.195 4.535 4.340 0.000 0.000 0.285 12 L C -0.036 176.672 176.870 -0.270 0.000 1.095 12 L CA -0.443 54.002 54.840 -0.659 0.000 0.843 12 L CB 0.252 41.659 42.059 -1.088 0.000 1.201 12 L HN 0.706 nan 8.230 nan 0.000 0.445 13 E N 4.034 124.180 120.200 -0.090 0.000 2.408 13 E HA -0.061 4.289 4.350 0.000 0.000 0.259 13 E C 0.830 177.397 176.600 -0.054 0.000 1.110 13 E CA -0.125 56.261 56.400 -0.024 0.000 0.929 13 E CB 0.734 30.464 29.700 0.050 0.000 0.971 13 E HN 0.453 nan 8.360 nan 0.000 0.438 14 K N 1.222 121.605 120.400 -0.030 0.000 2.280 14 K HA -0.109 4.211 4.320 0.000 0.000 0.202 14 K C 0.806 177.394 176.600 -0.020 0.000 1.047 14 K CA 1.635 57.904 56.287 -0.031 0.000 0.942 14 K CB 0.031 32.521 32.500 -0.017 0.000 0.739 14 K HN 0.433 nan 8.250 nan 0.000 0.457 15 G N 1.367 110.167 108.800 -0.001 0.000 4.238 15 G HA2 0.153 4.113 3.960 0.000 0.000 0.292 15 G HA3 0.153 4.113 3.960 0.000 0.000 0.292 15 G C -0.282 174.640 174.900 0.036 0.000 1.036 15 G CA -0.001 45.107 45.100 0.014 0.000 0.812 15 G HN 0.448 nan 8.290 nan 0.000 0.489 16 S N -1.042 114.679 115.700 0.036 0.000 2.806 16 S HA 0.834 5.304 4.470 0.000 0.000 0.315 16 S C -1.118 173.535 174.600 0.088 0.000 1.127 16 S CA -0.883 57.373 58.200 0.094 0.000 0.918 16 S CB 2.570 65.858 63.200 0.147 0.000 1.240 16 S HN 0.319 nan 8.310 nan 0.000 0.552 17 V N 1.233 121.269 119.914 0.203 0.000 2.567 17 V HA 0.410 4.530 4.120 0.000 0.000 0.298 17 V C -1.627 174.720 176.094 0.422 0.000 1.047 17 V CA -0.551 61.871 62.300 0.204 0.000 0.880 17 V CB 1.356 33.268 31.823 0.149 0.000 1.009 17 V HN 0.894 nan 8.190 nan 0.000 0.429 18 W N 4.992 126.317 121.300 0.041 0.000 2.361 18 W HA 0.608 5.268 4.660 -0.000 0.000 0.309 18 W C -0.509 176.017 176.519 0.012 0.000 1.122 18 W CA -1.611 55.752 57.345 0.030 0.000 1.208 18 W CB 1.031 30.484 29.460 -0.012 0.000 1.246 18 W HN 0.260 nan 8.180 nan 0.000 0.490 19 L N 4.688 126.026 121.223 0.192 0.000 2.312 19 L HA 0.265 4.605 4.340 0.000 0.000 0.287 19 L C -0.031 176.840 176.870 0.001 0.000 1.091 19 L CA -0.602 54.272 54.840 0.057 0.000 0.846 19 L CB -0.070 41.978 42.059 -0.018 0.000 1.219 19 L HN 0.026 nan 8.230 nan 0.000 0.439 20 V N 2.252 122.192 119.914 0.044 0.000 2.459 20 V HA 0.643 4.763 4.120 0.000 0.000 0.295 20 V C 0.768 176.864 176.094 0.005 0.000 1.029 20 V CA -0.884 61.437 62.300 0.035 0.000 0.874 20 V CB 1.685 33.584 31.823 0.126 0.000 0.985 20 V HN 0.782 nan 8.190 nan 0.000 0.438 21 G N 2.675 111.461 108.800 -0.022 0.000 2.364 21 G HA2 0.460 4.421 3.960 0.000 0.000 0.267 21 G HA3 0.460 4.421 3.960 0.000 0.000 0.267 21 G C 0.718 175.628 174.900 0.018 0.000 1.233 21 G CA 0.297 45.391 45.100 -0.011 0.000 0.885 21 G HN 1.056 nan 8.290 nan 0.000 0.490 22 A N 2.008 124.842 122.820 0.024 0.000 2.218 22 A HA 0.591 4.911 4.320 0.000 0.000 0.209 22 A C 1.637 179.235 177.584 0.023 0.000 1.168 22 A CA 1.152 53.206 52.037 0.027 0.000 0.804 22 A CB -0.695 18.322 19.000 0.029 0.000 0.834 22 A HN 2.425 nan 8.150 nan 0.000 0.482 23 G N -0.378 108.437 108.800 0.025 0.000 2.855 23 G HA2 -0.177 3.783 3.960 0.000 0.000 0.352 23 G HA3 -0.177 3.783 3.960 0.000 0.000 0.352 23 G C -1.239 173.667 174.900 0.010 0.000 1.415 23 G CA -0.164 44.947 45.100 0.020 0.000 0.871 23 G HN 0.170 nan 8.290 nan 0.000 0.543 24 P HA 0.102 nan 4.420 nan 0.000 0.223 24 P C 1.325 178.602 177.300 -0.038 0.000 1.151 24 P CA 2.752 65.840 63.100 -0.020 0.000 0.787 24 P CB 0.185 31.850 31.700 -0.057 0.000 0.788 25 G N -1.291 107.472 108.800 -0.062 0.000 3.976 25 G HA2 -0.088 3.872 3.960 0.000 0.000 0.178 25 G HA3 -0.088 3.872 3.960 0.000 0.000 0.178 25 G C -0.616 174.259 174.900 -0.042 0.000 0.859 25 G CA -0.159 44.916 45.100 -0.042 0.000 0.895 25 G HN 0.307 nan 8.290 nan 0.000 0.390 26 D N 1.712 122.061 120.400 -0.085 0.000 2.317 26 D HA 0.483 5.123 4.640 0.000 0.000 0.252 26 D C -0.940 175.362 176.300 0.003 0.000 1.174 26 D CA -2.030 51.946 54.000 -0.040 0.000 0.866 26 D CB 2.053 42.803 40.800 -0.084 0.000 1.127 26 D HN 0.032 nan 8.370 nan 0.000 0.467 27 P HA -0.029 nan 4.420 nan 0.000 0.218 27 P C 1.338 178.667 177.300 0.048 0.000 1.148 27 P CA 1.005 64.125 63.100 0.033 0.000 0.822 27 P CB 0.175 31.894 31.700 0.033 0.000 0.784 28 G N -0.161 108.682 108.800 0.071 0.000 2.462 28 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 28 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 28 G C 1.347 176.298 174.900 0.085 0.000 1.121 28 G CA 0.402 45.554 45.100 0.087 0.000 0.758 28 G HN 0.263 nan 8.290 nan 0.000 0.559 29 L N 0.075 121.344 121.223 0.076 0.000 2.478 29 L HA 0.221 4.561 4.340 0.000 0.000 0.223 29 L C 1.128 178.025 176.870 0.045 0.000 1.140 29 L CA -0.328 54.549 54.840 0.063 0.000 0.842 29 L CB -0.327 41.743 42.059 0.018 0.000 0.953 29 L HN 0.125 nan 8.230 nan 0.000 0.452 30 L N 1.207 122.454 121.223 0.040 0.000 2.540 30 L HA -0.036 4.304 4.340 0.000 0.000 0.276 30 L C 1.152 178.049 176.870 0.044 0.000 1.212 30 L CA 0.109 54.974 54.840 0.041 0.000 0.893 30 L CB 0.588 42.671 42.059 0.041 0.000 1.138 30 L HN 0.217 nan 8.230 nan 0.000 0.491 31 T N 1.532 116.114 114.554 0.048 0.000 2.856 31 T HA 0.104 4.454 4.350 0.000 0.000 0.306 31 T C 1.344 176.071 174.700 0.046 0.000 1.062 31 T CA -0.472 61.654 62.100 0.043 0.000 1.083 31 T CB 0.742 69.644 68.868 0.056 0.000 0.984 31 T HN 0.526 nan 8.240 nan 0.000 0.542 32 L N 1.356 122.581 121.223 0.004 0.000 2.079 32 L HA -0.113 4.227 4.340 0.000 0.000 0.210 32 L C 2.753 179.655 176.870 0.054 0.000 1.081 32 L CA 1.786 56.621 54.840 -0.009 0.000 0.752 32 L CB -0.607 41.403 42.059 -0.082 0.000 0.896 32 L HN 0.885 nan 8.230 nan 0.000 0.433 33 H N -1.371 117.726 119.070 0.045 0.000 2.353 33 H HA -0.149 4.407 4.556 0.000 0.000 0.300 33 H C 2.293 177.713 175.328 0.153 0.000 1.090 33 H CA 0.842 56.936 56.048 0.076 0.000 1.327 33 H CB 0.097 29.843 29.762 -0.027 0.000 1.383 33 H HN 0.417 nan 8.280 nan 0.000 0.508 34 A N 1.170 124.128 122.820 0.230 0.000 1.883 34 A HA -0.222 4.099 4.320 0.000 0.000 0.217 34 A C 2.542 180.215 177.584 0.149 0.000 1.186 34 A CA 1.621 53.763 52.037 0.174 0.000 0.624 34 A CB -1.175 17.888 19.000 0.104 0.000 0.822 34 A HN 0.501 nan 8.150 nan 0.000 0.444 35 A N 1.167 124.056 122.820 0.115 0.000 1.849 35 A HA -0.305 4.016 4.320 0.000 0.000 0.217 35 A C 1.878 179.514 177.584 0.087 0.000 1.202 35 A CA 2.382 54.468 52.037 0.081 0.000 0.629 35 A CB -1.147 17.889 19.000 0.060 0.000 0.834 35 A HN 0.900 nan 8.150 nan 0.000 0.447 36 N N -0.460 118.313 118.700 0.122 0.000 2.512 36 N HA 0.177 4.917 4.740 0.000 0.000 0.183 36 N C 1.472 177.039 175.510 0.094 0.000 1.073 36 N CA 1.308 54.423 53.050 0.109 0.000 0.911 36 N CB -0.118 38.446 38.487 0.130 0.000 0.964 36 N HN 0.391 nan 8.380 nan 0.000 0.447 37 A N 1.259 124.177 122.820 0.163 0.000 1.840 37 A HA -0.010 4.310 4.320 0.000 0.000 0.214 37 A C 2.142 179.702 177.584 -0.041 0.000 1.198 37 A CA 0.769 52.834 52.037 0.047 0.000 0.608 37 A CB -0.786 18.405 19.000 0.318 0.000 0.839 37 A HN 0.288 nan 8.150 nan 0.000 0.443 38 L N -0.319 120.916 121.223 0.019 0.000 2.021 38 L HA -0.235 4.105 4.340 0.000 0.000 0.215 38 L C 2.722 179.573 176.870 -0.032 0.000 1.074 38 L CA 2.251 57.086 54.840 -0.009 0.000 0.760 38 L CB -1.258 40.806 42.059 0.008 0.000 0.889 38 L HN 0.459 nan 8.230 nan 0.000 0.433 39 R N -0.277 120.211 120.500 -0.020 0.000 2.075 39 R HA -0.163 4.177 4.340 0.000 0.000 0.232 39 R C 1.829 178.101 176.300 -0.046 0.000 1.126 39 R CA 1.296 57.382 56.100 -0.024 0.000 0.963 39 R CB -0.149 30.148 30.300 -0.005 0.000 0.858 39 R HN 0.573 nan 8.270 nan 0.000 0.435 40 Q N 0.033 119.789 119.800 -0.074 0.000 2.212 40 Q HA 0.333 4.673 4.340 0.000 0.000 0.213 40 Q C -0.680 175.233 176.000 -0.146 0.000 0.874 40 Q CA -0.332 55.411 55.803 -0.101 0.000 0.965 40 Q CB 1.026 29.703 28.738 -0.103 0.000 1.074 40 Q HN 0.087 nan 8.270 nan 0.000 0.473 41 A N 0.266 123.007 122.820 -0.132 0.000 2.325 41 A HA 0.337 4.657 4.320 0.000 0.000 0.333 41 A C -0.157 177.372 177.584 -0.090 0.000 1.155 41 A CA -0.663 51.289 52.037 -0.142 0.000 0.814 41 A CB 1.003 19.918 19.000 -0.141 0.000 1.206 41 A HN 0.341 nan 8.150 nan 0.000 0.482 42 D N 0.159 120.509 120.400 -0.084 0.000 2.324 42 D HA 0.100 4.740 4.640 0.000 0.000 0.212 42 D C -0.158 176.120 176.300 -0.037 0.000 0.984 42 D CA 1.107 55.074 54.000 -0.054 0.000 0.885 42 D CB 0.971 41.741 40.800 -0.049 0.000 0.996 42 D HN 0.269 nan 8.370 nan 0.000 0.505 43 V N 1.733 121.624 119.914 -0.040 0.000 2.524 43 V HA 0.372 4.492 4.120 0.000 0.000 0.297 43 V C -1.516 174.570 176.094 -0.013 0.000 1.035 43 V CA -0.614 61.676 62.300 -0.017 0.000 0.867 43 V CB 1.617 33.435 31.823 -0.008 0.000 1.004 43 V HN -0.110 nan 8.190 nan 0.000 0.426 44 I N 7.304 127.875 120.570 0.002 0.000 2.354 44 I HA 0.434 4.604 4.170 0.000 0.000 0.286 44 I C -0.367 175.795 176.117 0.074 0.000 1.007 44 I CA -0.723 60.587 61.300 0.016 0.000 1.167 44 I CB 1.876 39.865 38.000 -0.018 0.000 1.320 44 I HN 0.319 nan 8.210 nan 0.000 0.458 45 V N 6.551 126.508 119.914 0.073 0.000 2.364 45 V HA 0.314 4.434 4.120 0.000 0.000 0.272 45 V C -0.033 176.120 176.094 0.098 0.000 1.036 45 V CA -0.470 61.882 62.300 0.086 0.000 0.880 45 V CB 0.510 32.348 31.823 0.025 0.000 0.991 45 V HN 0.675 nan 8.190 nan 0.000 0.460 46 H N 2.166 121.176 119.070 -0.100 0.000 2.747 46 H HA 0.633 5.189 4.556 0.000 0.000 0.371 46 H C -0.869 174.291 175.328 -0.280 0.000 1.161 46 H CA -1.389 54.574 56.048 -0.141 0.000 1.167 46 H CB 1.730 31.429 29.762 -0.105 0.000 1.732 46 H HN 0.686 nan 8.280 nan 0.000 0.544 47 D N 0.913 121.115 120.400 -0.331 0.000 2.433 47 D HA 0.394 5.034 4.640 0.000 0.000 0.255 47 D C 1.346 177.309 176.300 -0.562 0.000 1.226 47 D CA -0.367 53.356 54.000 -0.462 0.000 1.015 47 D CB 0.660 41.334 40.800 -0.210 0.000 1.091 47 D HN 0.581 nan 8.370 nan 0.000 0.527 48 A N -0.317 122.227 122.820 -0.460 0.000 2.019 48 A HA -0.113 4.207 4.320 0.000 0.000 0.219 48 A C 2.110 179.680 177.584 -0.023 0.000 1.164 48 A CA 0.945 52.849 52.037 -0.222 0.000 0.644 48 A CB -1.066 17.942 19.000 0.013 0.000 0.805 48 A HN 0.606 nan 8.150 nan 0.000 0.449 49 L N -0.090 121.121 121.223 -0.019 0.000 2.013 49 L HA -0.141 4.199 4.340 0.000 0.000 0.212 49 L C 0.675 177.579 176.870 0.056 0.000 1.073 49 L CA 0.604 55.463 54.840 0.031 0.000 0.753 49 L CB -0.757 41.320 42.059 0.031 0.000 0.890 49 L HN 0.150 nan 8.230 nan 0.000 0.432 50 V N 2.523 122.482 119.914 0.075 0.000 2.393 50 V HA -0.015 4.105 4.120 0.000 0.000 0.257 50 V C 0.237 176.398 176.094 0.111 0.000 1.040 50 V CA -0.611 61.743 62.300 0.091 0.000 1.097 50 V CB -1.076 30.810 31.823 0.104 0.000 1.101 50 V HN 0.446 nan 8.190 nan 0.000 0.479 51 N N 3.200 121.947 118.700 0.079 0.000 2.444 51 N HA -0.003 4.737 4.740 0.000 0.000 0.255 51 N C 0.822 176.366 175.510 0.057 0.000 1.255 51 N CA -0.567 52.530 53.050 0.079 0.000 0.933 51 N CB 0.674 39.197 38.487 0.060 0.000 1.143 51 N HN 0.501 nan 8.380 nan 0.000 0.453 52 E N -0.590 119.644 120.200 0.057 0.000 2.444 52 E HA -0.237 4.114 4.350 0.000 0.000 0.205 52 E C 0.385 176.996 176.600 0.019 0.000 1.054 52 E CA 1.080 57.502 56.400 0.036 0.000 0.873 52 E CB -0.096 29.626 29.700 0.038 0.000 0.793 52 E HN 0.472 nan 8.360 nan 0.000 0.549 53 D N -0.919 119.493 120.400 0.021 0.000 2.116 53 D HA -0.190 4.450 4.640 0.000 0.000 0.193 53 D C 1.659 177.965 176.300 0.010 0.000 0.998 53 D CA 1.339 55.349 54.000 0.017 0.000 0.836 53 D CB -0.284 40.526 40.800 0.017 0.000 0.951 53 D HN 0.340 nan 8.370 nan 0.000 0.449 54 C N 0.260 119.562 119.300 0.003 0.000 2.538 54 C HA 0.079 4.539 4.460 0.000 0.000 0.281 54 C C 2.595 177.573 174.990 -0.021 0.000 1.320 54 C CA -0.124 58.892 59.018 -0.003 0.000 1.714 54 C CB -0.954 26.785 27.740 -0.002 0.000 2.095 54 C HN 0.423 nan 8.230 nan 0.000 0.497 55 L N 0.184 121.379 121.223 -0.047 0.000 2.622 55 L HA 0.146 4.486 4.340 0.000 0.000 0.233 55 L C 1.830 178.669 176.870 -0.052 0.000 1.156 55 L CA 1.212 56.003 54.840 -0.081 0.000 0.866 55 L CB -0.569 41.381 42.059 -0.181 0.000 0.980 55 L HN 0.136 nan 8.230 nan 0.000 0.448 56 K N 0.470 120.855 120.400 -0.026 0.000 2.418 56 K HA 0.156 4.476 4.320 0.000 0.000 0.195 56 K C 0.839 177.433 176.600 -0.010 0.000 1.035 56 K CA 0.459 56.737 56.287 -0.014 0.000 1.003 56 K CB 0.035 32.533 32.500 -0.003 0.000 0.793 56 K HN 0.400 nan 8.250 nan 0.000 0.494 57 L N 1.211 122.428 121.223 -0.010 0.000 2.796 57 L HA 0.326 4.666 4.340 0.000 0.000 0.235 57 L C -0.469 176.396 176.870 -0.009 0.000 1.344 57 L CA -0.365 54.473 54.840 -0.004 0.000 1.245 57 L CB 0.465 42.527 42.059 0.005 0.000 1.556 57 L HN 0.105 nan 8.230 nan 0.000 0.423 58 A N 0.434 123.244 122.820 -0.016 0.000 2.593 58 A HA 0.791 5.111 4.320 0.000 0.000 0.290 58 A C -0.681 176.892 177.584 -0.019 0.000 1.126 58 A CA -0.968 51.057 52.037 -0.021 0.000 0.695 58 A CB 1.067 20.047 19.000 -0.033 0.000 1.290 58 A HN 0.414 nan 8.150 nan 0.000 0.414 59 R N 0.489 120.976 120.500 -0.023 0.000 2.347 59 R HA 0.442 4.782 4.340 0.000 0.000 0.304 59 R C -2.226 174.064 176.300 -0.018 0.000 1.072 59 R CA -0.743 55.345 56.100 -0.020 0.000 0.980 59 R CB 0.027 30.313 30.300 -0.023 0.000 0.986 59 R HN 0.307 nan 8.270 nan 0.000 0.448 60 P HA -0.094 nan 4.420 nan 0.000 0.219 60 P C 0.707 178.002 177.300 -0.009 0.000 1.146 60 P CA 1.422 64.516 63.100 -0.009 0.000 0.808 60 P CB 0.151 31.848 31.700 -0.006 0.000 0.779 61 G N -0.891 107.903 108.800 -0.011 0.000 3.424 61 G HA2 0.360 4.320 3.960 0.000 0.000 0.263 61 G HA3 0.360 4.320 3.960 0.000 0.000 0.263 61 G C 0.064 174.957 174.900 -0.012 0.000 1.310 61 G CA 0.004 45.099 45.100 -0.009 0.000 1.089 61 G HN 0.375 nan 8.290 nan 0.000 0.534 62 A N 0.550 123.362 122.820 -0.013 0.000 2.271 62 A HA 0.550 4.870 4.320 0.000 0.000 0.317 62 A C 0.335 177.918 177.584 -0.003 0.000 1.245 62 A CA -0.548 51.481 52.037 -0.014 0.000 0.857 62 A CB 1.023 20.009 19.000 -0.024 0.000 1.175 62 A HN 0.736 nan 8.150 nan 0.000 0.512 63 V N 2.634 122.550 119.914 0.003 0.000 2.382 63 V HA 0.174 4.295 4.120 0.000 0.000 0.250 63 V C 0.166 176.282 176.094 0.036 0.000 1.069 63 V CA -0.071 62.240 62.300 0.018 0.000 1.130 63 V CB -1.535 30.298 31.823 0.017 0.000 1.165 63 V HN 0.573 nan 8.190 nan 0.000 0.483 64 L N 3.965 125.217 121.223 0.048 0.000 2.462 64 L HA 0.427 4.767 4.340 0.000 0.000 0.272 64 L C 0.585 177.549 176.870 0.155 0.000 1.166 64 L CA 0.627 55.519 54.840 0.087 0.000 0.880 64 L CB 0.145 42.248 42.059 0.072 0.000 1.142 64 L HN 0.663 nan 8.230 nan 0.000 0.473 65 E N 1.868 122.195 120.200 0.212 0.000 2.288 65 E HA 0.486 4.836 4.350 0.000 0.000 0.268 65 E C -1.570 175.159 176.600 0.215 0.000 0.885 65 E CA -0.772 55.745 56.400 0.196 0.000 0.767 65 E CB 2.509 32.275 29.700 0.109 0.000 1.220 65 E HN 0.287 nan 8.360 nan 0.000 0.427 66 F N 1.009 120.954 119.950 -0.009 0.000 2.480 66 F HA 0.480 5.007 4.527 0.000 0.000 0.329 66 F C 0.694 176.431 175.800 -0.105 0.000 1.091 66 F CA -0.290 57.633 58.000 -0.128 0.000 0.972 66 F CB 1.580 40.530 39.000 -0.083 0.000 1.150 66 F HN 0.646 nan 8.300 nan 0.000 0.467 67 A N 3.066 125.669 122.820 -0.362 0.000 1.832 67 A HA 0.481 4.801 4.320 0.000 0.000 0.214 67 A C 0.781 178.397 177.584 0.053 0.000 1.204 67 A CA 1.047 52.987 52.037 -0.163 0.000 0.606 67 A CB -0.888 17.949 19.000 -0.271 0.000 0.849 67 A HN 1.157 nan 8.150 nan 0.000 0.445 68 G N -2.501 106.407 108.800 0.179 0.000 0.000 68 G HA2 0.671 4.631 3.960 0.000 0.000 0.000 68 G HA3 0.671 4.631 3.960 0.000 0.000 0.000 68 G C -0.909 174.181 174.900 0.316 0.000 0.000 68 G CA 0.668 45.919 45.100 0.252 0.000 0.000 68 G HN 1.026 nan 8.290 nan 0.000 0.000 72 G N -0.287 108.512 108.800 -0.002 0.000 2.721 72 G HA2 0.526 4.486 3.960 0.000 0.000 0.462 72 G HA3 0.526 4.486 3.960 0.000 0.000 0.462 72 G C -0.215 174.690 174.900 0.008 0.000 1.062 72 G CA 0.113 45.215 45.100 0.004 0.000 1.233 72 G HN 1.671 nan 8.290 nan 0.000 0.545 73 K N 2.551 122.962 120.400 0.018 0.000 2.292 73 K HA 0.857 5.177 4.320 0.000 0.000 0.270 73 K C -1.066 175.554 176.600 0.032 0.000 1.062 73 K CA -0.863 55.440 56.287 0.027 0.000 0.916 73 K CB 0.948 33.474 32.500 0.043 0.000 1.166 73 K HN 0.703 nan 8.250 nan 0.000 0.458 74 P HA 0.649 nan 4.420 nan 0.000 0.284 74 P C -0.560 176.764 177.300 0.039 0.000 1.258 74 P CA -0.499 62.619 63.100 0.031 0.000 0.824 74 P CB 1.856 33.569 31.700 0.023 0.000 1.038 78 Q N 2.548 122.347 119.800 -0.002 0.000 2.207 78 Q HA -0.246 4.095 4.340 0.000 0.000 0.215 78 Q C 1.521 177.512 176.000 -0.016 0.000 1.006 78 Q CA 2.719 58.515 55.803 -0.011 0.000 0.903 78 Q CB -0.062 28.669 28.738 -0.012 0.000 0.947 78 Q HN 0.550 nan 8.270 nan 0.000 0.414 79 R N -0.229 120.264 120.500 -0.010 0.000 2.139 79 R HA -0.166 4.174 4.340 0.000 0.000 0.243 79 R C 1.452 177.738 176.300 -0.024 0.000 1.145 79 R CA 1.923 58.015 56.100 -0.014 0.000 0.976 79 R CB -0.309 29.990 30.300 -0.001 0.000 0.866 79 R HN 0.498 nan 8.270 nan 0.000 0.449 80 D N -0.559 119.831 120.400 -0.017 0.000 2.117 80 D HA -0.131 4.509 4.640 0.000 0.000 0.197 80 D C 1.586 177.868 176.300 -0.030 0.000 0.987 80 D CA 1.433 55.421 54.000 -0.020 0.000 0.829 80 D CB 0.014 40.810 40.800 -0.007 0.000 0.961 80 D HN 0.186 nan 8.370 nan 0.000 0.460 81 I N 0.499 121.052 120.570 -0.027 0.000 2.179 81 I HA -0.258 3.912 4.170 0.000 0.000 0.242 81 I C 2.304 178.394 176.117 -0.044 0.000 1.088 81 I CA 0.986 62.267 61.300 -0.032 0.000 1.357 81 I CB -0.260 37.720 38.000 -0.033 0.000 1.051 81 I HN -0.089 nan 8.210 nan 0.000 0.409 82 S N 0.587 116.256 115.700 -0.051 0.000 2.365 82 S HA -0.174 4.296 4.470 0.000 0.000 0.225 82 S C 2.046 176.581 174.600 -0.108 0.000 1.039 82 S CA 1.367 59.525 58.200 -0.069 0.000 1.033 82 S CB -0.559 62.603 63.200 -0.064 0.000 0.887 82 S HN 0.340 nan 8.310 nan 0.000 0.447 83 L N 0.826 121.976 121.223 -0.122 0.000 2.046 83 L HA -0.137 4.203 4.340 0.000 0.000 0.208 83 L C 2.748 179.541 176.870 -0.128 0.000 1.077 83 L CA 1.403 56.134 54.840 -0.181 0.000 0.747 83 L CB -0.431 41.548 42.059 -0.133 0.000 0.896 83 L HN 0.238 nan 8.230 nan 0.000 0.432 84 R N 0.693 121.149 120.500 -0.074 0.000 2.105 84 R HA -0.173 4.168 4.340 0.000 0.000 0.239 84 R C 2.118 178.393 176.300 -0.043 0.000 1.135 84 R CA 1.529 57.601 56.100 -0.046 0.000 0.967 84 R CB -0.567 29.718 30.300 -0.025 0.000 0.861 84 R HN 0.282 nan 8.270 nan 0.000 0.442 85 L N -0.086 121.108 121.223 -0.049 0.000 2.046 85 L HA -0.132 4.208 4.340 0.000 0.000 0.208 85 L C 2.423 179.271 176.870 -0.037 0.000 1.077 85 L CA 1.386 56.206 54.840 -0.033 0.000 0.747 85 L CB -0.760 41.282 42.059 -0.028 0.000 0.896 85 L HN 0.230 nan 8.230 nan 0.000 0.432 86 V N -1.812 118.054 119.914 -0.080 0.000 2.515 86 V HA -0.213 3.907 4.120 0.000 0.000 0.250 86 V C 2.163 178.230 176.094 -0.044 0.000 1.058 86 V CA 1.957 64.212 62.300 -0.075 0.000 1.064 86 V CB -0.429 31.277 31.823 -0.195 0.000 0.675 86 V HN 0.598 nan 8.190 nan 0.000 0.461 87 E N -0.373 119.795 120.200 -0.054 0.000 2.158 87 E HA -0.143 4.207 4.350 0.000 0.000 0.191 87 E C 2.047 178.641 176.600 -0.010 0.000 0.982 87 E CA 1.036 57.421 56.400 -0.025 0.000 0.823 87 E CB -0.018 29.665 29.700 -0.029 0.000 0.766 87 E HN 0.559 nan 8.360 nan 0.000 0.468 88 L N 1.186 122.401 121.223 -0.012 0.000 2.005 88 L HA -0.070 4.270 4.340 0.000 0.000 0.207 88 L C 2.556 179.426 176.870 -0.001 0.000 1.072 88 L CA 1.984 56.821 54.840 -0.006 0.000 0.744 88 L CB -1.294 40.761 42.059 -0.006 0.000 0.895 88 L HN 0.164 nan 8.230 nan 0.000 0.433 89 A N -0.866 121.957 122.820 0.005 0.000 1.908 89 A HA -0.207 4.113 4.320 0.000 0.000 0.218 89 A C 2.419 180.015 177.584 0.020 0.000 1.181 89 A CA 1.368 53.415 52.037 0.017 0.000 0.627 89 A CB -0.445 18.575 19.000 0.035 0.000 0.818 89 A HN 0.322 nan 8.150 nan 0.000 0.445 90 R N -0.612 119.901 120.500 0.021 0.000 2.120 90 R HA -0.071 4.269 4.340 0.000 0.000 0.234 90 R C 1.995 178.305 176.300 0.016 0.000 1.123 90 R CA 1.145 57.260 56.100 0.025 0.000 0.975 90 R CB -0.480 29.838 30.300 0.031 0.000 0.866 90 R HN 0.497 nan 8.270 nan 0.000 0.446 91 A N 0.064 122.890 122.820 0.010 0.000 2.259 91 A HA 0.221 4.541 4.320 0.000 0.000 0.208 91 A C 1.232 178.817 177.584 0.002 0.000 1.201 91 A CA 0.776 52.816 52.037 0.006 0.000 0.824 91 A CB -0.133 18.869 19.000 0.003 0.000 0.838 91 A HN 0.448 nan 8.150 nan 0.000 0.485 92 G N -0.603 108.198 108.800 0.002 0.000 2.136 92 G HA2 -0.255 3.705 3.960 0.000 0.000 0.242 92 G HA3 -0.255 3.705 3.960 0.000 0.000 0.242 92 G C -0.142 174.751 174.900 -0.012 0.000 0.989 92 G CA 0.139 45.237 45.100 -0.002 0.000 0.682 92 G HN 0.593 nan 8.290 nan 0.000 0.522 93 N N 0.298 118.989 118.700 -0.014 0.000 2.530 93 N HA 0.508 5.248 4.740 0.000 0.000 0.273 93 N C 0.554 176.038 175.510 -0.043 0.000 1.173 93 N CA -0.212 52.822 53.050 -0.027 0.000 0.967 93 N CB 0.369 38.843 38.487 -0.022 0.000 1.109 93 N HN 0.416 nan 8.380 nan 0.000 0.453 94 R N 1.090 121.547 120.500 -0.072 0.000 2.248 94 R HA 0.278 4.618 4.340 0.000 0.000 0.337 94 R C -0.848 175.376 176.300 -0.127 0.000 1.085 94 R CA -0.486 55.539 56.100 -0.124 0.000 0.934 94 R CB 0.077 30.273 30.300 -0.172 0.000 1.034 94 R HN 0.193 nan 8.270 nan 0.000 0.465 95 V N 4.999 124.852 119.914 -0.102 0.000 2.394 95 V HA 0.225 4.345 4.120 0.000 0.000 0.282 95 V C -0.418 175.644 176.094 -0.054 0.000 1.031 95 V CA -0.941 61.325 62.300 -0.057 0.000 0.881 95 V CB 1.388 33.204 31.823 -0.011 0.000 0.982 95 V HN 0.482 nan 8.190 nan 0.000 0.451 96 L N 5.800 126.999 121.223 -0.041 0.000 2.295 96 L HA 0.632 4.972 4.340 0.000 0.000 0.281 96 L C -0.185 176.708 176.870 0.038 0.000 1.018 96 L CA -0.738 54.104 54.840 0.003 0.000 0.841 96 L CB 1.049 43.091 42.059 -0.028 0.000 1.218 96 L HN 0.663 nan 8.230 nan 0.000 0.424 97 R N 5.138 125.677 120.500 0.065 0.000 2.210 97 R HA 0.384 4.724 4.340 0.000 0.000 0.338 97 R C -1.289 175.041 176.300 0.050 0.000 1.062 97 R CA -0.234 55.894 56.100 0.047 0.000 0.902 97 R CB 0.300 30.621 30.300 0.035 0.000 1.050 97 R HN 0.689 nan 8.270 nan 0.000 0.461 98 L N 6.120 127.373 121.223 0.050 0.000 2.321 98 L HA 0.389 4.729 4.340 0.000 0.000 0.272 98 L C -0.779 176.116 176.870 0.043 0.000 1.050 98 L CA -0.315 54.557 54.840 0.054 0.000 0.893 98 L CB 0.420 42.517 42.059 0.063 0.000 1.272 98 L HN 0.701 nan 8.230 nan 0.000 0.435 99 K N 2.373 122.784 120.400 0.019 0.000 2.174 99 K HA 0.414 4.734 4.320 0.000 0.000 0.275 99 K C 0.588 177.199 176.600 0.019 0.000 1.015 99 K CA -0.529 55.762 56.287 0.006 0.000 0.933 99 K CB 1.243 33.737 32.500 -0.009 0.000 1.025 99 K HN 0.644 nan 8.250 nan 0.000 0.463 100 G N 0.915 109.729 108.800 0.024 0.000 2.491 100 G HA2 0.319 4.279 3.960 0.000 0.000 0.238 100 G HA3 0.319 4.279 3.960 0.000 0.000 0.238 100 G C 0.826 175.759 174.900 0.054 0.000 1.277 100 G CA 0.239 45.363 45.100 0.041 0.000 0.851 100 G HN 0.771 nan 8.290 nan 0.000 0.573 101 G N 1.921 110.756 108.800 0.059 0.000 2.620 101 G HA2 -0.315 3.645 3.960 0.000 0.000 0.315 101 G HA3 -0.315 3.645 3.960 0.000 0.000 0.315 101 G C 0.226 175.155 174.900 0.049 0.000 1.179 101 G CA 1.180 46.325 45.100 0.076 0.000 0.971 101 G HN 1.245 nan 8.290 nan 0.000 0.544 102 D N 0.621 121.050 120.400 0.049 0.000 2.505 102 D HA 0.651 5.292 4.640 0.000 0.000 0.249 102 D C -1.279 174.997 176.300 -0.040 0.000 1.082 102 D CA -1.627 52.370 54.000 -0.006 0.000 0.839 102 D CB 1.927 42.733 40.800 0.010 0.000 1.317 102 D HN 0.064 nan 8.370 nan 0.000 0.497 103 P HA -0.084 nan 4.420 nan 0.000 0.218 103 P C 0.415 177.720 177.300 0.008 0.000 1.146 103 P CA 1.158 64.166 63.100 -0.152 0.000 0.813 103 P CB 0.059 31.524 31.700 -0.392 0.000 0.778 104 F N -2.255 117.646 119.950 -0.083 0.000 2.653 104 F HA 0.137 4.664 4.527 0.001 0.000 0.304 104 F C 0.294 175.948 175.800 -0.243 0.000 1.092 104 F CA -0.499 57.419 58.000 -0.137 0.000 1.279 104 F CB 0.787 39.716 39.000 -0.118 0.000 1.044 104 F HN -0.395 nan 8.300 nan 0.000 0.564 105 V N 1.235 121.100 119.914 -0.081 0.000 2.257 105 V HA 0.132 4.252 4.120 0.000 0.000 0.269 105 V C -0.089 175.785 176.094 -0.367 0.000 1.040 105 V CA -0.866 61.215 62.300 -0.364 0.000 0.813 105 V CB -0.522 31.179 31.823 -0.203 0.000 1.065 105 V HN 0.429 nan 8.190 nan 0.000 0.457 106 F N 1.750 121.600 119.950 -0.166 0.000 3.106 106 F HA -0.292 4.235 4.527 -0.000 0.000 0.281 106 F C 1.682 177.432 175.800 -0.083 0.000 0.869 106 F CA 0.730 58.637 58.000 -0.155 0.000 1.014 106 F CB -1.547 37.307 39.000 -0.244 0.000 1.131 106 F HN 0.578 nan 8.300 nan 0.000 0.546 107 G N 0.085 108.916 108.800 0.052 0.000 2.481 107 G HA2 0.449 4.410 3.960 0.000 0.000 0.251 107 G HA3 0.449 4.410 3.960 0.000 0.000 0.251 107 G C 0.344 175.270 174.900 0.043 0.000 1.492 107 G CA -0.447 44.683 45.100 0.050 0.000 1.060 107 G HN 0.295 nan 8.290 nan 0.000 0.553 108 R N -0.986 119.536 120.500 0.036 0.000 2.711 108 R HA 0.278 4.618 4.340 0.000 0.000 0.350 108 R C 1.406 177.734 176.300 0.046 0.000 1.146 108 R CA 0.358 56.474 56.100 0.026 0.000 1.190 108 R CB 0.594 30.895 30.300 0.002 0.000 1.312 108 R HN 0.534 nan 8.270 nan 0.000 0.635 109 G N -0.950 107.925 108.800 0.126 0.000 2.408 109 G HA2 -0.123 3.837 3.960 0.000 0.000 0.215 109 G HA3 -0.123 3.837 3.960 0.000 0.000 0.215 109 G C 1.309 176.384 174.900 0.292 0.000 1.156 109 G CA 0.695 45.918 45.100 0.205 0.000 0.793 109 G HN 0.444 nan 8.290 nan 0.000 0.535 110 G N 0.586 109.494 108.800 0.180 0.000 2.421 110 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 110 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 110 G C 1.546 176.405 174.900 -0.069 0.000 1.171 110 G CA 1.068 46.117 45.100 -0.086 0.000 0.775 110 G HN 0.488 nan 8.290 nan 0.000 0.543 111 E N 0.108 120.280 120.200 -0.045 0.000 2.077 111 E HA -0.117 4.233 4.350 0.000 0.000 0.193 111 E C 2.446 179.014 176.600 -0.053 0.000 0.989 111 E CA 0.978 57.350 56.400 -0.046 0.000 0.800 111 E CB -0.045 29.638 29.700 -0.029 0.000 0.746 111 E HN 0.552 nan 8.360 nan 0.000 0.452 112 E N -0.151 120.020 120.200 -0.049 0.000 2.150 112 E HA -0.144 4.206 4.350 0.000 0.000 0.193 112 E C 1.884 178.396 176.600 -0.147 0.000 0.985 112 E CA 0.746 57.102 56.400 -0.073 0.000 0.814 112 E CB 0.017 29.685 29.700 -0.053 0.000 0.752 112 E HN 0.215 nan 8.360 nan 0.000 0.466 113 A N 0.917 123.605 122.820 -0.221 0.000 1.929 113 A HA -0.127 4.193 4.320 0.000 0.000 0.216 113 A C 2.152 179.496 177.584 -0.400 0.000 1.176 113 A CA 1.044 52.764 52.037 -0.528 0.000 0.628 113 A CB -0.458 18.142 19.000 -0.666 0.000 0.816 113 A HN 0.249 nan 8.150 nan 0.000 0.444 114 L N -2.831 118.277 121.223 -0.192 0.000 2.418 114 L HA 0.136 4.476 4.340 0.000 0.000 0.218 114 L C 1.932 178.787 176.870 -0.024 0.000 1.125 114 L CA 1.753 56.541 54.840 -0.087 0.000 0.835 114 L CB -1.358 40.668 42.059 -0.054 0.000 0.953 114 L HN 0.038 nan 8.230 nan 0.000 0.454 115 T N 0.343 114.883 114.554 -0.023 0.000 2.857 115 T HA 0.021 4.371 4.350 0.000 0.000 0.266 115 T C 1.827 176.583 174.700 0.093 0.000 1.048 115 T CA 1.066 63.200 62.100 0.057 0.000 1.139 115 T CB -0.160 68.709 68.868 0.002 0.000 0.874 115 T HN 0.106 nan 8.240 nan 0.000 0.455 116 L N 1.020 122.235 121.223 -0.013 0.000 2.017 116 L HA -0.019 4.321 4.340 0.000 0.000 0.208 116 L C 2.634 179.561 176.870 0.094 0.000 1.073 116 L CA 1.270 56.119 54.840 0.016 0.000 0.745 116 L CB -1.286 40.722 42.059 -0.084 0.000 0.894 116 L HN 0.125 nan 8.230 nan 0.000 0.432 117 V N -0.678 119.270 119.914 0.057 0.000 2.255 117 V HA -0.261 3.859 4.120 0.000 0.000 0.247 117 V C 2.560 178.706 176.094 0.086 0.000 1.051 117 V CA 1.581 63.948 62.300 0.112 0.000 1.018 117 V CB -0.470 31.413 31.823 0.101 0.000 0.641 117 V HN 0.358 nan 8.190 nan 0.000 0.445 118 E N -0.685 119.555 120.200 0.068 0.000 2.265 118 E HA -0.142 4.208 4.350 0.000 0.000 0.196 118 E C 1.894 178.454 176.600 -0.067 0.000 0.996 118 E CA 0.964 57.368 56.400 0.007 0.000 0.832 118 E CB -0.303 29.399 29.700 0.003 0.000 0.756 118 E HN 0.680 nan 8.360 nan 0.000 0.491 119 H N 0.241 119.322 119.070 0.017 0.000 2.519 119 H HA 0.123 4.679 4.556 0.000 0.000 0.289 119 H C -0.055 175.292 175.328 0.032 0.000 1.040 119 H CA 0.099 56.159 56.048 0.020 0.000 1.165 119 H CB 0.524 30.295 29.762 0.014 0.000 1.462 119 H HN 0.053 nan 8.280 nan 0.000 0.555 120 Q N -0.048 119.817 119.800 0.109 0.000 2.463 120 Q HA -0.138 4.202 4.340 0.000 0.000 0.299 120 Q C -0.714 175.352 176.000 0.109 0.000 1.353 120 Q CA 0.299 56.156 55.803 0.090 0.000 0.828 120 Q CB -2.116 26.655 28.738 0.055 0.000 1.157 120 Q HN 0.179 nan 8.270 nan 0.000 0.436 121 V N 1.105 121.103 119.914 0.141 0.000 2.444 121 V HA 0.383 4.503 4.120 0.000 0.000 0.294 121 V C -1.859 174.361 176.094 0.209 0.000 1.022 121 V CA -1.547 60.840 62.300 0.146 0.000 0.850 121 V CB 2.055 33.955 31.823 0.129 0.000 0.992 121 V HN 0.078 nan 8.190 nan 0.000 0.426 122 P HA 0.406 nan 4.420 nan 0.000 0.272 122 P C -1.014 176.464 177.300 0.296 0.000 1.223 122 P CA 0.008 63.215 63.100 0.180 0.000 0.784 122 P CB 0.355 32.115 31.700 0.099 0.000 0.923 123 F N -1.277 118.722 119.950 0.083 0.000 2.654 123 F HA 0.688 5.215 4.527 0.000 0.000 0.308 123 F C -1.216 174.590 175.800 0.010 0.000 1.108 123 F CA -1.326 56.732 58.000 0.097 0.000 0.957 123 F CB 1.761 40.807 39.000 0.076 0.000 1.309 123 F HN 0.179 nan 8.300 nan 0.000 0.446 124 R N 3.499 124.010 120.500 0.018 0.000 2.599 124 R HA 0.661 5.001 4.340 0.000 0.000 0.295 124 R C -1.776 174.430 176.300 -0.156 0.000 0.963 124 R CA -0.791 55.083 56.100 -0.377 0.000 0.883 124 R CB 1.575 31.233 30.300 -1.070 0.000 1.171 124 R HN 0.744 nan 8.270 nan 0.000 0.450 125 I N 4.866 125.339 120.570 -0.162 0.000 2.315 125 I HA 0.230 4.400 4.170 0.000 0.000 0.291 125 I C -0.199 175.729 176.117 -0.315 0.000 1.006 125 I CA -0.762 60.420 61.300 -0.197 0.000 1.265 125 I CB 1.470 39.337 38.000 -0.222 0.000 1.387 125 I HN 0.367 nan 8.210 nan 0.000 0.475 126 V N 9.496 129.247 119.914 -0.271 0.000 2.328 126 V HA 0.298 4.418 4.120 0.000 0.000 0.278 126 V C -2.055 173.946 176.094 -0.156 0.000 1.021 126 V CA -1.709 60.463 62.300 -0.213 0.000 0.838 126 V CB 1.453 33.198 31.823 -0.131 0.000 0.999 126 V HN 0.583 nan 8.190 nan 0.000 0.447 127 P HA 0.273 nan 4.420 nan 0.000 0.267 127 P C 0.228 177.501 177.300 -0.044 0.000 1.201 127 P CA 0.438 63.476 63.100 -0.104 0.000 0.775 127 P CB 0.676 32.340 31.700 -0.061 0.000 0.854 128 G N 1.077 109.861 108.800 -0.028 0.000 2.733 128 G HA2 0.551 4.511 3.960 0.000 0.000 0.288 128 G HA3 0.551 4.511 3.960 0.000 0.000 0.288 128 G C -1.264 173.657 174.900 0.034 0.000 1.373 128 G CA -0.600 44.505 45.100 0.008 0.000 0.895 128 G HN 0.306 nan 8.290 nan 0.000 0.479 129 I N 1.301 121.900 120.570 0.048 0.000 2.452 129 I HA 0.221 4.391 4.170 0.000 0.000 0.287 129 I C 1.011 177.184 176.117 0.094 0.000 1.079 129 I CA -0.008 61.335 61.300 0.072 0.000 1.387 129 I CB 0.565 38.604 38.000 0.064 0.000 1.404 129 I HN 0.265 nan 8.210 nan 0.000 0.522 130 T N 4.959 119.600 114.554 0.145 0.000 2.889 130 T HA 0.436 4.787 4.350 0.000 0.000 0.291 130 T C 1.302 176.127 174.700 0.209 0.000 0.995 130 T CA -0.045 62.186 62.100 0.219 0.000 1.092 130 T CB 1.233 70.286 68.868 0.310 0.000 0.954 130 T HN 0.722 nan 8.240 nan 0.000 0.506 131 A N 3.666 126.608 122.820 0.204 0.000 1.940 131 A HA 0.054 4.374 4.320 0.000 0.000 0.219 131 A C 2.315 179.886 177.584 -0.021 0.000 1.176 131 A CA 2.030 54.106 52.037 0.065 0.000 0.631 131 A CB -1.161 17.851 19.000 0.020 0.000 0.814 131 A HN 0.952 nan 8.150 nan 0.000 0.446 132 G N -1.087 107.705 108.800 -0.013 0.000 2.509 132 G HA2 0.069 4.029 3.960 0.000 0.000 0.218 132 G HA3 0.069 4.029 3.960 0.000 0.000 0.218 132 G C 1.289 176.191 174.900 0.002 0.000 1.124 132 G CA 1.105 46.092 45.100 -0.188 0.000 0.776 132 G HN 0.505 nan 8.290 nan 0.000 0.547 133 I N -0.595 120.092 120.570 0.194 0.000 3.523 133 I HA 0.209 4.379 4.170 0.000 0.000 0.244 133 I C 2.899 179.125 176.117 0.181 0.000 1.110 133 I CA 0.615 62.050 61.300 0.224 0.000 1.517 133 I CB -0.415 37.761 38.000 0.292 0.000 1.505 133 I HN 0.068 nan 8.210 nan 0.000 0.460 134 G N 0.722 109.629 108.800 0.180 0.000 2.446 134 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 134 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 134 G C 1.655 176.678 174.900 0.204 0.000 1.168 134 G CA 0.998 46.219 45.100 0.203 0.000 0.771 134 G HN 0.496 nan 8.290 nan 0.000 0.551 135 G N 0.965 109.819 108.800 0.091 0.000 2.491 135 G HA2 -0.210 3.751 3.960 0.000 0.000 0.218 135 G HA3 -0.210 3.751 3.960 0.000 0.000 0.218 135 G C 1.822 176.787 174.900 0.109 0.000 1.180 135 G CA 0.858 45.985 45.100 0.044 0.000 0.774 135 G HN 0.417 nan 8.290 nan 0.000 0.562 136 L N 0.676 121.947 121.223 0.081 0.000 2.083 136 L HA -0.096 4.244 4.340 0.000 0.000 0.209 136 L C 3.446 180.415 176.870 0.166 0.000 1.083 136 L CA 0.961 55.848 54.840 0.078 0.000 0.752 136 L CB -0.431 41.642 42.059 0.023 0.000 0.899 136 L HN 0.334 nan 8.230 nan 0.000 0.433 137 A N -0.695 122.272 122.820 0.245 0.000 1.908 137 A HA -0.261 4.059 4.320 0.000 0.000 0.218 137 A C 1.948 179.827 177.584 0.491 0.000 1.181 137 A CA 1.530 53.772 52.037 0.342 0.000 0.627 137 A CB -0.888 18.319 19.000 0.344 0.000 0.818 137 A HN 0.402 nan 8.150 nan 0.000 0.445 138 Y N -0.641 119.802 120.300 0.238 0.000 2.639 138 Y HA 0.131 4.682 4.550 0.000 0.000 0.297 138 Y C 2.290 178.102 175.900 -0.145 0.000 1.151 138 Y CA 0.403 58.539 58.100 0.060 0.000 1.335 138 Y CB -0.148 38.319 38.460 0.011 0.000 0.994 138 Y HN 0.349 nan 8.280 nan 0.000 0.548 139 A N -1.583 121.296 122.820 0.097 0.000 2.390 139 A HA 0.512 4.832 4.320 0.000 0.000 0.232 139 A C 1.852 179.451 177.584 0.025 0.000 1.233 139 A CA 0.556 52.599 52.037 0.010 0.000 0.907 139 A CB -0.396 18.622 19.000 0.030 0.000 0.967 139 A HN 0.436 nan 8.150 nan 0.000 0.512 140 G N -0.559 108.310 108.800 0.114 0.000 2.141 140 G HA2 -0.193 3.767 3.960 0.000 0.000 0.231 140 G HA3 -0.193 3.767 3.960 0.000 0.000 0.231 140 G C -0.043 174.933 174.900 0.127 0.000 0.984 140 G CA 0.255 45.452 45.100 0.161 0.000 0.660 140 G HN 0.501 nan 8.290 nan 0.000 0.525 141 I N 2.511 123.149 120.570 0.114 0.000 2.382 141 I HA 0.361 4.531 4.170 0.000 0.000 0.285 141 I C -2.078 174.101 176.117 0.103 0.000 1.007 141 I CA -2.463 58.886 61.300 0.082 0.000 1.142 141 I CB 2.149 40.174 38.000 0.042 0.000 1.289 141 I HN -0.111 nan 8.210 nan 0.000 0.453 142 P HA 0.084 nan 4.420 nan 0.000 0.285 142 P C 0.917 178.287 177.300 0.116 0.000 1.259 142 P CA -0.347 62.826 63.100 0.121 0.000 0.794 142 P CB 1.734 33.514 31.700 0.134 0.000 0.940 143 V N 0.729 120.722 119.914 0.132 0.000 2.626 143 V HA -0.026 4.094 4.120 0.000 0.000 0.252 143 V C 1.101 177.288 176.094 0.155 0.000 1.067 143 V CA 1.779 64.169 62.300 0.149 0.000 1.081 143 V CB -1.854 30.111 31.823 0.238 0.000 0.686 143 V HN 0.727 nan 8.190 nan 0.000 0.468 144 T N -1.514 113.125 114.554 0.143 0.000 2.930 144 T HA 0.696 5.046 4.350 0.000 0.000 0.290 144 T C -0.921 173.886 174.700 0.179 0.000 1.052 144 T CA -0.444 61.737 62.100 0.135 0.000 1.017 144 T CB 2.375 71.293 68.868 0.084 0.000 1.137 144 T HN 0.674 nan 8.240 nan 0.000 0.511 145 H N -0.377 118.724 119.070 0.050 0.000 3.143 145 H HA 0.295 4.851 4.556 0.000 0.000 0.303 145 H C 1.230 176.590 175.328 0.054 0.000 1.109 145 H CA -0.456 55.617 56.048 0.042 0.000 1.494 145 H CB 1.282 31.071 29.762 0.045 0.000 2.132 145 H HN 0.830 nan 8.280 nan 0.000 0.433 146 R N 2.756 123.175 120.500 -0.136 0.000 2.165 146 R HA -0.306 4.034 4.340 0.000 0.000 0.254 146 R C 0.650 177.069 176.300 0.199 0.000 1.153 146 R CA 2.611 58.713 56.100 0.003 0.000 0.971 146 R CB -0.204 30.042 30.300 -0.090 0.000 0.878 146 R HN 0.666 nan 8.270 nan 0.000 0.449 147 E N 0.081 120.468 120.200 0.312 0.000 2.046 147 E HA -0.061 4.290 4.350 0.000 0.000 0.190 147 E C 2.089 178.802 176.600 0.189 0.000 0.982 147 E CA 1.481 58.029 56.400 0.247 0.000 0.800 147 E CB 0.143 29.991 29.700 0.246 0.000 0.756 147 E HN 0.253 nan 8.360 nan 0.000 0.449 148 V N 1.428 121.466 119.914 0.206 0.000 2.270 148 V HA -0.116 4.004 4.120 0.000 0.000 0.245 148 V C 0.695 176.874 176.094 0.141 0.000 1.043 148 V CA 1.461 63.837 62.300 0.127 0.000 1.014 148 V CB -0.695 31.181 31.823 0.089 0.000 0.645 148 V HN 0.408 nan 8.190 nan 0.000 0.447 149 N N -1.621 117.199 118.700 0.199 0.000 2.484 149 N HA 0.224 4.964 4.740 0.000 0.000 0.269 149 N C -0.540 175.174 175.510 0.339 0.000 1.237 149 N CA -0.532 52.647 53.050 0.216 0.000 0.838 149 N CB 1.531 40.111 38.487 0.154 0.000 1.593 149 N HN 0.086 nan 8.380 nan 0.000 0.485 150 H N -0.798 118.304 119.070 0.053 0.000 2.755 150 H HA 0.684 5.240 4.556 0.000 0.000 0.273 150 H C -0.413 174.940 175.328 0.041 0.000 1.055 150 H CA 0.278 56.350 56.048 0.040 0.000 1.191 150 H CB 0.723 30.503 29.762 0.029 0.000 1.536 150 H HN 0.844 nan 8.280 nan 0.000 0.529 151 A N 0.231 123.148 122.820 0.161 0.000 2.594 151 A HA 0.683 5.003 4.320 0.000 0.000 0.295 151 A C -1.515 176.149 177.584 0.134 0.000 1.071 151 A CA -0.608 51.499 52.037 0.118 0.000 0.685 151 A CB 1.373 20.434 19.000 0.102 0.000 1.285 151 A HN -0.012 nan 8.150 nan 0.000 0.405 152 V N 0.062 120.065 119.914 0.149 0.000 2.686 152 V HA 0.681 4.802 4.120 0.000 0.000 0.306 152 V C -0.266 176.002 176.094 0.290 0.000 1.065 152 V CA -0.565 61.880 62.300 0.240 0.000 0.894 152 V CB 1.596 33.644 31.823 0.375 0.000 1.004 152 V HN 0.844 nan 8.190 nan 0.000 0.424 153 T N 5.267 120.001 114.554 0.301 0.000 2.758 153 T HA 0.672 5.022 4.350 0.000 0.000 0.285 153 T C -0.726 174.278 174.700 0.507 0.000 0.981 153 T CA -0.020 62.271 62.100 0.319 0.000 0.965 153 T CB 0.397 69.364 68.868 0.166 0.000 0.927 153 T HN 0.353 nan 8.240 nan 0.000 0.448 154 F N 5.164 125.217 119.950 0.172 0.000 2.408 154 F HA 0.622 5.149 4.527 0.000 0.000 0.344 154 F C 0.338 176.340 175.800 0.337 0.000 1.112 154 F CA -1.707 56.480 58.000 0.311 0.000 1.096 154 F CB 0.949 40.165 39.000 0.360 0.000 1.129 154 F HN 0.282 nan 8.300 nan 0.000 0.486 155 L N 0.371 121.847 121.223 0.422 0.000 2.409 155 L HA 0.714 5.054 4.340 0.000 0.000 0.255 155 L C -0.941 175.752 176.870 -0.295 0.000 1.027 155 L CA -0.684 54.236 54.840 0.134 0.000 0.834 155 L CB 1.778 43.844 42.059 0.013 0.000 1.426 155 L HN 0.487 nan 8.230 nan 0.000 0.411 156 T N -0.372 113.770 114.554 -0.686 0.000 2.767 156 T HA 0.581 4.931 4.350 0.000 0.000 0.284 156 T C 0.826 175.435 174.700 -0.152 0.000 0.973 156 T CA 0.325 62.056 62.100 -0.615 0.000 0.996 156 T CB 0.935 69.262 68.868 -0.901 0.000 0.927 156 T HN 0.955 nan 8.240 nan 0.000 0.456 157 G N 2.698 111.493 108.800 -0.009 0.000 3.189 157 G HA2 0.094 4.054 3.960 0.000 0.000 0.225 157 G HA3 0.094 4.054 3.960 0.000 0.000 0.225 157 G C 0.689 175.608 174.900 0.031 0.000 1.159 157 G CA -0.207 44.946 45.100 0.088 0.000 0.763 157 G HN 0.897 nan 8.290 nan 0.000 0.549 165 P HA 0.401 nan 4.420 nan 0.000 0.265 165 P C -1.064 176.267 177.300 0.051 0.000 1.193 165 P CA -0.016 63.125 63.100 0.068 0.000 0.765 165 P CB 0.385 32.126 31.700 0.067 0.000 0.823 166 D N 2.175 122.607 120.400 0.053 0.000 2.458 166 D HA 0.210 4.850 4.640 0.000 0.000 0.258 166 D C 0.075 176.398 176.300 0.038 0.000 1.134 166 D CA -0.213 53.810 54.000 0.038 0.000 0.915 166 D CB 0.651 41.469 40.800 0.029 0.000 1.028 166 D HN 0.166 nan 8.370 nan 0.000 0.508 167 R N 1.666 122.183 120.500 0.027 0.000 2.500 167 R HA 0.658 4.998 4.340 0.000 0.000 0.277 167 R C -0.287 175.976 176.300 -0.062 0.000 1.026 167 R CA -0.566 55.546 56.100 0.020 0.000 1.058 167 R CB 1.376 31.698 30.300 0.038 0.000 1.078 167 R HN 0.301 nan 8.270 nan 0.000 0.509 168 I N 1.286 121.758 120.570 -0.164 0.000 2.785 168 I HA 0.165 4.335 4.170 0.000 0.000 0.302 168 I C 0.009 175.909 176.117 -0.361 0.000 1.069 168 I CA -0.748 60.326 61.300 -0.377 0.000 1.045 168 I CB 2.143 39.659 38.000 -0.807 0.000 1.236 168 I HN 0.449 nan 8.210 nan 0.000 0.429 169 N N 3.883 122.415 118.700 -0.280 0.000 2.448 169 N HA 0.048 4.788 4.740 0.000 0.000 0.250 169 N C 0.258 175.660 175.510 -0.180 0.000 1.136 169 N CA 0.153 53.114 53.050 -0.149 0.000 0.953 169 N CB 0.515 38.956 38.487 -0.077 0.000 1.251 169 N HN 0.563 nan 8.380 nan 0.000 0.502 170 W N 1.616 122.926 121.300 0.016 0.000 2.381 170 W HA -0.171 4.489 4.660 0.000 0.000 0.301 170 W C 2.457 178.987 176.519 0.018 0.000 1.205 170 W CA 0.377 57.732 57.345 0.017 0.000 1.285 170 W CB 0.053 29.521 29.460 0.014 0.000 1.133 170 W HN 0.545 nan 8.180 nan 0.000 0.521 171 Q N 0.541 120.474 119.800 0.222 0.000 2.124 171 Q HA -0.077 4.263 4.340 0.000 0.000 0.202 171 Q C 2.258 178.307 176.000 0.082 0.000 0.977 171 Q CA 2.282 58.164 55.803 0.133 0.000 0.850 171 Q CB -0.984 27.813 28.738 0.099 0.000 0.901 171 Q HN 0.189 nan 8.270 nan 0.000 0.429 172 G N 0.233 109.061 108.800 0.045 0.000 2.421 172 G HA2 -0.230 3.730 3.960 0.000 0.000 0.216 172 G HA3 -0.230 3.730 3.960 0.000 0.000 0.216 172 G C 1.433 176.341 174.900 0.013 0.000 1.171 172 G CA 0.897 46.005 45.100 0.012 0.000 0.775 172 G HN 0.406 nan 8.290 nan 0.000 0.543 173 I N 1.460 122.027 120.570 -0.005 0.000 2.252 173 I HA -0.096 4.074 4.170 0.000 0.000 0.245 173 I C 3.221 179.389 176.117 0.085 0.000 1.102 173 I CA 1.149 62.454 61.300 0.009 0.000 1.385 173 I CB -0.122 37.824 38.000 -0.090 0.000 1.064 173 I HN 0.224 nan 8.210 nan 0.000 0.414 174 A N -0.516 122.382 122.820 0.131 0.000 1.892 174 A HA -0.247 4.073 4.320 0.000 0.000 0.218 174 A C 2.459 180.091 177.584 0.079 0.000 1.188 174 A CA 2.524 54.634 52.037 0.123 0.000 0.631 174 A CB -0.894 18.185 19.000 0.131 0.000 0.822 174 A HN 0.417 nan 8.150 nan 0.000 0.447 175 S N -0.790 114.949 115.700 0.064 0.000 2.414 175 S HA 0.065 4.535 4.470 0.000 0.000 0.227 175 S C 2.029 176.654 174.600 0.042 0.000 1.022 175 S CA 0.732 58.959 58.200 0.047 0.000 0.958 175 S CB -0.427 62.795 63.200 0.038 0.000 0.797 175 S HN 0.770 nan 8.310 nan 0.000 0.493 176 G N 1.119 109.945 108.800 0.043 0.000 2.421 176 G HA2 -0.031 3.929 3.960 0.000 0.000 0.216 176 G HA3 -0.031 3.929 3.960 0.000 0.000 0.216 176 G C 0.275 175.206 174.900 0.052 0.000 1.171 176 G CA 0.571 45.696 45.100 0.041 0.000 0.775 176 G HN 0.504 nan 8.290 nan 0.000 0.543 177 S N -0.092 115.647 115.700 0.065 0.000 2.575 177 S HA 0.450 4.920 4.470 0.000 0.000 0.278 177 S C -2.340 172.307 174.600 0.077 0.000 1.139 177 S CA -0.841 57.407 58.200 0.080 0.000 0.954 177 S CB 2.738 65.999 63.200 0.102 0.000 1.054 177 S HN -0.079 nan 8.310 nan 0.000 0.483 178 P HA 0.031 nan 4.420 nan 0.000 0.225 178 P C -0.316 177.024 177.300 0.067 0.000 1.148 178 P CA 0.681 63.820 63.100 0.065 0.000 0.779 178 P CB 0.151 31.890 31.700 0.064 0.000 0.780 179 V N 0.683 120.647 119.914 0.084 0.000 2.487 179 V HA 0.345 4.465 4.120 0.000 0.000 0.298 179 V C -0.040 176.107 176.094 0.088 0.000 1.028 179 V CA -0.653 61.693 62.300 0.077 0.000 0.860 179 V CB 2.135 34.012 31.823 0.090 0.000 0.991 179 V HN -0.173 nan 8.190 nan 0.000 0.427 180 I N 4.621 125.223 120.570 0.053 0.000 2.509 180 I HA 0.640 4.810 4.170 0.000 0.000 0.293 180 I C -0.852 175.248 176.117 -0.028 0.000 1.020 180 I CA -0.906 60.428 61.300 0.057 0.000 1.088 180 I CB 2.318 40.367 38.000 0.082 0.000 1.267 180 I HN 0.262 nan 8.210 nan 0.000 0.430 181 V N 6.607 126.477 119.914 -0.074 0.000 2.525 181 V HA 0.504 4.624 4.120 0.000 0.000 0.299 181 V C -0.313 175.690 176.094 -0.153 0.000 1.034 181 V CA -0.475 61.672 62.300 -0.257 0.000 0.863 181 V CB 1.806 33.235 31.823 -0.657 0.000 0.999 181 V HN 0.633 nan 8.190 nan 0.000 0.423 182 M N 5.132 124.630 119.600 -0.169 0.000 2.253 182 M HA 0.590 5.070 4.480 0.000 0.000 0.314 182 M C -1.563 174.659 176.300 -0.129 0.000 1.019 182 M CA -0.536 54.737 55.300 -0.045 0.000 0.932 182 M CB 2.136 34.735 32.600 -0.001 0.000 1.606 182 M HN 0.480 nan 8.290 nan 0.000 0.430 183 Y N 2.225 122.462 120.300 -0.105 0.000 2.334 183 Y HA 0.460 5.011 4.550 0.000 0.000 0.328 183 Y C 0.792 176.647 175.900 -0.075 0.000 1.130 183 Y CA -0.617 57.437 58.100 -0.078 0.000 1.163 183 Y CB 1.288 39.696 38.460 -0.087 0.000 1.207 183 Y HN 0.749 nan 8.280 nan 0.000 0.471 184 M N 0.687 120.369 119.600 0.137 0.000 2.302 184 M HA -0.299 4.181 4.480 0.000 0.000 0.200 184 M C 0.295 176.676 176.300 0.136 0.000 0.366 184 M CA 0.932 56.319 55.300 0.146 0.000 0.440 184 M CB -1.365 31.338 32.600 0.172 0.000 1.475 184 M HN 0.742 nan 8.290 nan 0.000 0.905 185 A N -1.012 121.875 122.820 0.112 0.000 2.390 185 A HA 0.265 4.585 4.320 0.000 0.000 0.232 185 A C 1.770 179.446 177.584 0.154 0.000 1.233 185 A CA -0.120 51.991 52.037 0.123 0.000 0.907 185 A CB 0.108 19.159 19.000 0.084 0.000 0.967 185 A HN 0.551 nan 8.150 nan 0.000 0.512 186 M N -0.073 119.618 119.600 0.152 0.000 2.086 186 M HA -0.064 4.416 4.480 0.000 0.000 0.261 186 M C 1.328 177.683 176.300 0.093 0.000 1.067 186 M CA 1.303 56.692 55.300 0.148 0.000 1.116 186 M CB -0.598 32.073 32.600 0.119 0.000 1.348 186 M HN 0.162 nan 8.290 nan 0.000 0.407 187 K N -0.660 119.788 120.400 0.080 0.000 2.525 187 K HA -0.028 4.293 4.320 0.000 0.000 0.192 187 K C 0.768 177.308 176.600 -0.099 0.000 1.029 187 K CA 0.708 56.992 56.287 -0.005 0.000 1.029 187 K CB -0.125 32.369 32.500 -0.010 0.000 0.814 187 K HN 0.495 nan 8.250 nan 0.000 0.503 188 H N -0.957 118.114 119.070 0.001 0.000 2.885 188 H HA 0.103 4.659 4.556 0.000 0.000 0.254 188 H C 1.195 176.510 175.328 -0.022 0.000 1.185 188 H CA -0.216 55.821 56.048 -0.019 0.000 1.029 188 H CB 0.611 30.363 29.762 -0.017 0.000 1.743 188 H HN -0.012 nan 8.280 nan 0.000 0.632 189 I N 1.219 121.844 120.570 0.091 0.000 2.208 189 I HA -0.160 4.010 4.170 0.000 0.000 0.245 189 I C 2.429 178.562 176.117 0.027 0.000 1.097 189 I CA 1.599 62.954 61.300 0.092 0.000 1.363 189 I CB -0.487 37.625 38.000 0.188 0.000 1.051 189 I HN 0.289 nan 8.210 nan 0.000 0.413 190 G N -0.093 108.705 108.800 -0.003 0.000 2.545 190 G HA2 -0.340 3.620 3.960 0.000 0.000 0.217 190 G HA3 -0.340 3.620 3.960 0.000 0.000 0.217 190 G C 1.761 176.622 174.900 -0.065 0.000 1.218 190 G CA 1.215 46.294 45.100 -0.034 0.000 0.787 190 G HN 0.620 nan 8.290 nan 0.000 0.571 191 A N 0.340 123.123 122.820 -0.062 0.000 1.940 191 A HA 0.018 4.338 4.320 0.000 0.000 0.219 191 A C 2.461 179.894 177.584 -0.253 0.000 1.176 191 A CA 1.542 53.517 52.037 -0.103 0.000 0.631 191 A CB -0.357 18.640 19.000 -0.005 0.000 0.814 191 A HN 0.417 nan 8.150 nan 0.000 0.446 192 I N 0.090 120.510 120.570 -0.250 0.000 2.163 192 I HA -0.228 3.942 4.170 0.000 0.000 0.240 192 I C 2.911 178.788 176.117 -0.401 0.000 1.081 192 I CA 1.843 62.849 61.300 -0.491 0.000 1.353 192 I CB -0.561 37.288 38.000 -0.252 0.000 1.054 192 I HN 0.530 nan 8.210 nan 0.000 0.407 193 T N -0.513 113.930 114.554 -0.185 0.000 2.759 193 T HA -0.165 4.185 4.350 0.000 0.000 0.269 193 T C 2.002 176.625 174.700 -0.129 0.000 1.042 193 T CA 1.049 63.081 62.100 -0.115 0.000 1.140 193 T CB -0.667 68.178 68.868 -0.038 0.000 0.864 193 T HN 0.342 nan 8.240 nan 0.000 0.455 194 A N 2.949 125.680 122.820 -0.148 0.000 1.883 194 A HA -0.189 4.132 4.320 0.000 0.000 0.217 194 A C 2.417 179.902 177.584 -0.165 0.000 1.186 194 A CA 1.899 53.857 52.037 -0.132 0.000 0.624 194 A CB -0.896 18.032 19.000 -0.121 0.000 0.822 194 A HN 0.535 nan 8.150 nan 0.000 0.444 195 N N 0.210 118.726 118.700 -0.306 0.000 2.084 195 N HA -0.105 4.635 4.740 0.000 0.000 0.190 195 N C 1.686 177.112 175.510 -0.140 0.000 1.030 195 N CA 1.503 54.352 53.050 -0.335 0.000 0.849 195 N CB -0.623 37.317 38.487 -0.911 0.000 1.012 195 N HN 0.505 nan 8.380 nan 0.000 0.423 196 L N 0.618 121.757 121.223 -0.140 0.000 2.042 196 L HA -0.107 4.233 4.340 0.000 0.000 0.210 196 L C 2.129 179.007 176.870 0.013 0.000 1.076 196 L CA 0.897 55.745 54.840 0.013 0.000 0.749 196 L CB -0.373 41.699 42.059 0.021 0.000 0.893 196 L HN 0.109 nan 8.230 nan 0.000 0.432 197 I N -0.248 120.310 120.570 -0.021 0.000 2.252 197 I HA -0.245 3.925 4.170 0.000 0.000 0.245 197 I C 2.719 178.835 176.117 -0.001 0.000 1.102 197 I CA 1.119 62.414 61.300 -0.009 0.000 1.385 197 I CB -0.439 37.550 38.000 -0.019 0.000 1.064 197 I HN 0.169 nan 8.210 nan 0.000 0.414 198 A N 0.581 123.394 122.820 -0.012 0.000 2.019 198 A HA -0.057 4.263 4.320 0.000 0.000 0.219 198 A C 2.162 179.764 177.584 0.030 0.000 1.164 198 A CA 1.605 53.644 52.037 0.002 0.000 0.644 198 A CB -1.055 17.938 19.000 -0.011 0.000 0.805 198 A HN 0.473 nan 8.150 nan 0.000 0.449 199 G N -2.067 106.763 108.800 0.050 0.000 3.383 199 G HA2 0.406 4.366 3.960 0.000 0.000 0.251 199 G HA3 0.406 4.366 3.960 0.000 0.000 0.251 199 G C 0.996 175.931 174.900 0.058 0.000 1.203 199 G CA 0.392 45.536 45.100 0.073 0.000 0.852 199 G HN 1.540 nan 8.290 nan 0.000 0.531 200 G N -0.320 108.503 108.800 0.040 0.000 2.175 200 G HA2 -0.242 3.718 3.960 0.000 0.000 0.244 200 G HA3 -0.242 3.718 3.960 0.000 0.000 0.244 200 G C 0.584 175.503 174.900 0.031 0.000 0.982 200 G CA -0.428 44.691 45.100 0.032 0.000 0.641 200 G HN 0.469 nan 8.290 nan 0.000 0.527 201 R N 0.832 121.353 120.500 0.034 0.000 2.490 201 R HA 0.424 4.764 4.340 0.000 0.000 0.280 201 R C 0.635 176.946 176.300 0.019 0.000 1.077 201 R CA 0.205 56.324 56.100 0.031 0.000 1.065 201 R CB 1.181 31.504 30.300 0.038 0.000 1.003 201 R HN 0.289 nan 8.270 nan 0.000 0.470 202 S N 3.458 119.169 115.700 0.017 0.000 2.516 202 S HA 0.076 4.546 4.470 0.000 0.000 0.282 202 S C -1.176 173.429 174.600 0.009 0.000 1.286 202 S CA -1.401 56.806 58.200 0.012 0.000 1.066 202 S CB 0.606 63.813 63.200 0.011 0.000 0.884 202 S HN 0.358 nan 8.310 nan 0.000 0.491 203 P HA -0.148 nan 4.420 nan 0.000 0.218 203 P C 0.232 177.536 177.300 0.007 0.000 1.150 203 P CA 1.352 64.454 63.100 0.004 0.000 0.841 203 P CB 0.043 31.745 31.700 0.003 0.000 0.784 204 D N -0.975 119.430 120.400 0.008 0.000 2.342 204 D HA 0.046 4.686 4.640 0.000 0.000 0.221 204 D C 0.493 176.799 176.300 0.009 0.000 1.101 204 D CA 0.028 54.034 54.000 0.009 0.000 0.837 204 D CB -0.147 40.658 40.800 0.007 0.000 0.938 204 D HN 0.309 nan 8.370 nan 0.000 0.508 205 E N 1.901 122.107 120.200 0.009 0.000 2.376 205 E HA 0.075 4.425 4.350 0.000 0.000 0.266 205 E C -2.369 174.234 176.600 0.005 0.000 1.009 205 E CA -1.752 54.653 56.400 0.007 0.000 0.902 205 E CB 0.876 30.581 29.700 0.008 0.000 0.972 205 E HN -0.096 nan 8.360 nan 0.000 0.439 206 P HA -0.068 nan 4.420 nan 0.000 0.267 206 P C -0.946 176.344 177.300 -0.016 0.000 1.205 206 P CA 0.135 63.235 63.100 0.000 0.000 0.765 206 P CB 0.686 32.385 31.700 -0.002 0.000 0.828 207 V N 1.656 121.558 119.914 -0.020 0.000 2.914 207 V HA 0.928 5.048 4.120 0.000 0.000 0.314 207 V C -1.316 174.736 176.094 -0.070 0.000 1.084 207 V CA -1.234 61.016 62.300 -0.083 0.000 0.963 207 V CB 2.087 33.820 31.823 -0.150 0.000 1.025 207 V HN 0.571 nan 8.190 nan 0.000 0.432 208 A N 4.229 126.959 122.820 -0.150 0.000 2.356 208 A HA 0.866 5.186 4.320 0.000 0.000 0.310 208 A C -1.164 176.305 177.584 -0.192 0.000 1.075 208 A CA -0.489 51.505 52.037 -0.071 0.000 0.746 208 A CB 1.047 20.029 19.000 -0.031 0.000 1.221 208 A HN 0.870 nan 8.150 nan 0.000 0.443 209 F N 1.843 121.776 119.950 -0.028 0.000 2.405 209 F HA 0.472 4.999 4.527 0.000 0.000 0.355 209 F C 0.197 175.976 175.800 -0.034 0.000 1.121 209 F CA -0.389 57.591 58.000 -0.034 0.000 1.112 209 F CB 1.956 40.940 39.000 -0.028 0.000 1.126 209 F HN 0.237 nan 8.300 nan 0.000 0.481 210 V N 3.661 123.627 119.914 0.087 0.000 2.293 210 V HA 0.232 4.352 4.120 0.000 0.000 0.275 210 V C -0.461 175.658 176.094 0.041 0.000 1.021 210 V CA -0.788 61.538 62.300 0.043 0.000 0.815 210 V CB 0.865 32.686 31.823 -0.004 0.000 1.025 210 V HN 0.836 nan 8.190 nan 0.000 0.448 211 C N 4.328 123.656 119.300 0.048 0.000 2.330 211 C HA 0.364 4.824 4.460 0.000 0.000 0.344 211 C C 1.175 176.175 174.990 0.016 0.000 1.273 211 C CA -0.674 58.365 59.018 0.036 0.000 1.879 211 C CB -0.309 27.452 27.740 0.035 0.000 2.376 211 C HN 1.079 nan 8.230 nan 0.000 0.534 212 N N 1.271 119.979 118.700 0.013 0.000 2.714 212 N HA -0.174 4.566 4.740 0.000 0.000 0.252 212 N C 0.032 175.536 175.510 -0.011 0.000 1.014 212 N CA 0.621 53.673 53.050 0.004 0.000 0.735 212 N CB -0.794 37.698 38.487 0.008 0.000 0.924 212 N HN 0.995 nan 8.380 nan 0.000 0.540 213 A N 0.487 123.297 122.820 -0.017 0.000 2.587 213 A HA 0.392 4.712 4.320 0.000 0.000 0.235 213 A C 1.594 179.119 177.584 -0.097 0.000 1.044 213 A CA 0.729 52.748 52.037 -0.030 0.000 0.754 213 A CB -0.281 18.704 19.000 -0.025 0.000 0.968 213 A HN 1.717 nan 8.150 nan 0.000 0.509 214 A N 1.311 124.055 122.820 -0.126 0.000 2.905 214 A HA 0.001 4.321 4.320 0.000 0.000 0.260 214 A C 0.787 178.284 177.584 -0.145 0.000 1.398 214 A CA 1.734 53.556 52.037 -0.359 0.000 0.840 214 A CB -2.487 16.037 19.000 -0.794 0.000 1.059 214 A HN 2.857 nan 8.150 nan 0.000 0.647 215 T N -5.138 109.391 114.554 -0.041 0.000 2.906 215 T HA 0.721 5.071 4.350 0.000 0.000 0.295 215 T C -1.573 173.134 174.700 0.011 0.000 1.075 215 T CA -1.171 60.924 62.100 -0.008 0.000 1.005 215 T CB 2.017 70.880 68.868 -0.008 0.000 1.136 215 T HN -0.105 nan 8.240 nan 0.000 0.498 216 P HA -0.103 nan 4.420 nan 0.000 0.217 216 P C 1.424 178.725 177.300 0.002 0.000 1.148 216 P CA 0.986 64.092 63.100 0.010 0.000 0.834 216 P CB 0.097 31.805 31.700 0.013 0.000 0.783 217 Q N -0.687 119.115 119.800 0.004 0.000 2.515 217 Q HA -0.076 4.264 4.340 0.000 0.000 0.212 217 Q C 0.875 176.874 176.000 -0.000 0.000 0.970 217 Q CA 0.241 56.046 55.803 0.003 0.000 0.941 217 Q CB -0.232 28.510 28.738 0.007 0.000 0.998 217 Q HN 0.492 nan 8.270 nan 0.000 0.518 218 Q N 0.452 120.250 119.800 -0.002 0.000 2.247 218 Q HA 0.179 4.519 4.340 0.000 0.000 0.288 218 Q C -1.226 174.770 176.000 -0.006 0.000 1.079 218 Q CA -0.101 55.700 55.803 -0.003 0.000 0.932 218 Q CB 0.504 29.240 28.738 -0.003 0.000 1.133 218 Q HN 0.108 nan 8.270 nan 0.000 0.377 219 A N 4.537 127.359 122.820 0.002 0.000 2.330 219 A HA 0.605 4.925 4.320 0.000 0.000 0.313 219 A C -1.112 176.483 177.584 0.018 0.000 1.124 219 A CA -0.683 51.355 52.037 0.003 0.000 0.774 219 A CB 1.593 20.593 19.000 0.000 0.000 1.198 219 A HN 0.558 nan 8.150 nan 0.000 0.465 220 V N 3.428 123.352 119.914 0.016 0.000 2.513 220 V HA 0.503 4.623 4.120 0.000 0.000 0.299 220 V C -0.340 175.782 176.094 0.047 0.000 1.035 220 V CA -0.642 61.680 62.300 0.037 0.000 0.889 220 V CB 1.661 33.495 31.823 0.018 0.000 0.988 220 V HN 0.803 nan 8.190 nan 0.000 0.440 221 L N 4.072 125.352 121.223 0.095 0.000 2.372 221 L HA 0.585 4.925 4.340 0.000 0.000 0.274 221 L C -0.181 176.772 176.870 0.138 0.000 0.988 221 L CA -0.286 54.611 54.840 0.096 0.000 0.833 221 L CB 1.840 43.941 42.059 0.070 0.000 1.236 221 L HN 0.758 nan 8.230 nan 0.000 0.410 222 E N 3.057 123.306 120.200 0.082 0.000 2.283 222 E HA 0.475 4.825 4.350 0.000 0.000 0.278 222 E C -0.526 176.125 176.600 0.086 0.000 1.027 222 E CA -0.084 56.360 56.400 0.073 0.000 0.843 222 E CB 1.578 31.300 29.700 0.038 0.000 1.062 222 E HN 0.658 nan 8.360 nan 0.000 0.401 223 T N 0.208 114.818 114.554 0.094 0.000 2.611 223 T HA 0.422 4.772 4.350 0.000 0.000 0.269 223 T C -0.475 174.261 174.700 0.060 0.000 1.032 223 T CA -0.677 61.478 62.100 0.092 0.000 1.178 223 T CB 1.493 70.462 68.868 0.168 0.000 1.651 223 T HN 0.356 nan 8.240 nan 0.000 0.456 224 T N 0.134 114.728 114.554 0.066 0.000 2.889 224 T HA 0.493 4.844 4.350 0.000 0.000 0.315 224 T C 0.808 175.535 174.700 0.046 0.000 1.291 224 T CA -0.680 61.443 62.100 0.039 0.000 1.028 224 T CB 1.614 70.500 68.868 0.029 0.000 1.235 224 T HN 0.492 nan 8.240 nan 0.000 0.491 225 L N 1.495 122.732 121.223 0.023 0.000 2.046 225 L HA -0.075 4.265 4.340 0.000 0.000 0.208 225 L C 2.797 179.680 176.870 0.021 0.000 1.077 225 L CA 1.825 56.676 54.840 0.018 0.000 0.747 225 L CB -0.461 41.599 42.059 0.002 0.000 0.896 225 L HN 0.836 nan 8.230 nan 0.000 0.432 226 A N 0.029 122.858 122.820 0.015 0.000 1.969 226 A HA -0.144 4.176 4.320 0.000 0.000 0.218 226 A C 2.202 179.794 177.584 0.014 0.000 1.169 226 A CA 1.229 53.271 52.037 0.008 0.000 0.635 226 A CB -0.297 18.705 19.000 0.004 0.000 0.810 226 A HN 0.411 nan 8.150 nan 0.000 0.445 227 R N -0.817 119.699 120.500 0.026 0.000 2.362 227 R HA 0.348 4.688 4.340 0.000 0.000 0.227 227 R C 2.091 178.416 176.300 0.041 0.000 0.905 227 R CA 0.562 56.676 56.100 0.024 0.000 1.067 227 R CB -0.158 30.153 30.300 0.019 0.000 1.078 227 R HN 0.413 nan 8.270 nan 0.000 0.516 228 A N 2.289 125.164 122.820 0.092 0.000 1.859 228 A HA -0.278 4.042 4.320 0.000 0.000 0.217 228 A C 2.095 179.716 177.584 0.062 0.000 1.198 228 A CA 1.811 53.961 52.037 0.188 0.000 0.629 228 A CB -0.473 18.727 19.000 0.333 0.000 0.830 228 A HN 0.413 nan 8.150 nan 0.000 0.446 229 E N -0.375 119.852 120.200 0.044 0.000 2.070 229 E HA -0.185 4.165 4.350 0.000 0.000 0.197 229 E C 2.114 178.676 176.600 -0.064 0.000 1.004 229 E CA 1.321 57.712 56.400 -0.015 0.000 0.805 229 E CB -0.280 29.413 29.700 -0.011 0.000 0.744 229 E HN 0.549 nan 8.360 nan 0.000 0.451 230 A N 0.527 123.319 122.820 -0.047 0.000 1.968 230 A HA -0.165 4.156 4.320 0.000 0.000 0.217 230 A C 1.702 179.240 177.584 -0.077 0.000 1.169 230 A CA 1.717 53.721 52.037 -0.055 0.000 0.638 230 A CB -0.379 18.599 19.000 -0.036 0.000 0.812 230 A HN 0.278 nan 8.150 nan 0.000 0.446 231 D N -0.485 119.865 120.400 -0.084 0.000 2.144 231 D HA -0.077 4.563 4.640 0.000 0.000 0.200 231 D C 1.915 178.102 176.300 -0.189 0.000 0.978 231 D CA 1.341 55.278 54.000 -0.104 0.000 0.833 231 D CB -0.026 40.735 40.800 -0.066 0.000 0.961 231 D HN 0.224 nan 8.370 nan 0.000 0.470 232 V N 0.571 120.302 119.914 -0.304 0.000 2.515 232 V HA -0.123 3.997 4.120 0.000 0.000 0.250 232 V C 2.073 178.034 176.094 -0.223 0.000 1.058 232 V CA 1.597 63.657 62.300 -0.400 0.000 1.064 232 V CB -0.683 30.799 31.823 -0.569 0.000 0.675 232 V HN 0.214 nan 8.190 nan 0.000 0.461 233 A N -0.889 121.836 122.820 -0.158 0.000 2.278 233 A HA 0.590 4.910 4.320 0.000 0.000 0.212 233 A C 1.918 179.451 177.584 -0.085 0.000 1.213 233 A CA 0.956 52.930 52.037 -0.106 0.000 0.840 233 A CB -0.220 18.729 19.000 -0.085 0.000 0.866 233 A HN 0.513 nan 8.150 nan 0.000 0.489 234 A N -1.330 121.435 122.820 -0.092 0.000 2.074 234 A HA 0.594 4.914 4.320 0.000 0.000 0.200 234 A C 1.974 179.518 177.584 -0.067 0.000 1.335 234 A CA 0.959 52.955 52.037 -0.069 0.000 0.922 234 A CB -0.332 18.632 19.000 -0.059 0.000 0.972 234 A HN 0.832 nan 8.150 nan 0.000 0.475 235 A N -0.997 121.770 122.820 -0.088 0.000 2.178 235 A HA 0.422 4.743 4.320 0.000 0.000 0.211 235 A C 1.741 179.281 177.584 -0.074 0.000 1.157 235 A CA 1.182 53.173 52.037 -0.077 0.000 0.780 235 A CB -0.793 18.153 19.000 -0.089 0.000 0.828 235 A HN 1.834 nan 8.150 nan 0.000 0.476 236 G N -0.765 107.985 108.800 -0.084 0.000 2.198 236 G HA2 -0.182 3.778 3.960 0.000 0.000 0.260 236 G HA3 -0.182 3.778 3.960 0.000 0.000 0.260 236 G C -0.157 174.699 174.900 -0.073 0.000 1.025 236 G CA 0.224 45.282 45.100 -0.071 0.000 0.769 236 G HN 0.289 nan 8.290 nan 0.000 0.507 237 L N 0.387 121.546 121.223 -0.105 0.000 2.426 237 L HA 0.512 4.852 4.340 0.000 0.000 0.271 237 L C 0.776 177.600 176.870 -0.077 0.000 1.169 237 L CA 0.085 54.868 54.840 -0.095 0.000 0.836 237 L CB 0.685 42.656 42.059 -0.146 0.000 1.112 237 L HN 0.292 nan 8.230 nan 0.000 0.465 238 E N 2.968 123.148 120.200 -0.034 0.000 2.378 238 E HA 0.504 4.854 4.350 0.000 0.000 0.265 238 E C -2.361 174.250 176.600 0.018 0.000 0.932 238 E CA -1.875 54.518 56.400 -0.011 0.000 0.795 238 E CB 1.545 31.241 29.700 -0.005 0.000 1.296 238 E HN 0.302 nan 8.360 nan 0.000 0.438 239 P HA 0.123 nan 4.420 nan 0.000 0.269 239 P C -2.396 174.931 177.300 0.045 0.000 1.215 239 P CA -0.772 62.359 63.100 0.052 0.000 0.780 239 P CB -0.258 31.479 31.700 0.062 0.000 0.898 240 P HA 0.481 nan 4.420 nan 0.000 0.292 240 P C -1.520 175.807 177.300 0.045 0.000 1.287 240 P CA -0.440 62.693 63.100 0.055 0.000 0.800 240 P CB 1.241 32.975 31.700 0.057 0.000 0.945 241 A N 3.826 126.677 122.820 0.051 0.000 2.435 241 A HA 0.689 5.009 4.320 0.000 0.000 0.304 241 A C -0.728 176.841 177.584 -0.025 0.000 1.064 241 A CA -0.769 51.295 52.037 0.045 0.000 0.727 241 A CB 1.231 20.312 19.000 0.135 0.000 1.284 241 A HN 0.443 nan 8.150 nan 0.000 0.415 242 I N 2.166 122.678 120.570 -0.097 0.000 2.359 242 I HA 0.351 4.521 4.170 0.000 0.000 0.294 242 I C -0.509 175.479 176.117 -0.215 0.000 0.987 242 I CA -0.327 60.831 61.300 -0.235 0.000 1.225 242 I CB 1.518 39.326 38.000 -0.320 0.000 1.366 242 I HN 0.334 nan 8.210 nan 0.000 0.466 243 V N 7.299 127.046 119.914 -0.279 0.000 2.398 243 V HA 0.393 4.514 4.120 0.000 0.000 0.286 243 V C -0.018 175.883 176.094 -0.323 0.000 1.026 243 V CA -0.742 61.310 62.300 -0.412 0.000 0.868 243 V CB 2.219 33.747 31.823 -0.491 0.000 0.982 243 V HN 0.498 nan 8.190 nan 0.000 0.443 244 V N 6.456 126.190 119.914 -0.301 0.000 2.555 244 V HA 0.725 4.845 4.120 0.000 0.000 0.302 244 V C -0.586 175.409 176.094 -0.164 0.000 1.038 244 V CA -0.224 61.957 62.300 -0.198 0.000 0.887 244 V CB 2.211 33.945 31.823 -0.148 0.000 0.991 244 V HN 0.656 nan 8.190 nan 0.000 0.434 245 V N 5.889 125.745 119.914 -0.097 0.000 2.604 245 V HA 1.041 5.161 4.120 0.000 0.000 0.305 245 V C 0.413 176.496 176.094 -0.019 0.000 1.043 245 V CA 0.380 62.646 62.300 -0.056 0.000 0.888 245 V CB 0.945 32.751 31.823 -0.027 0.000 0.995 245 V HN 1.563 nan 8.190 nan 0.000 0.429 246 G N 3.139 111.932 108.800 -0.011 0.000 2.357 246 G HA2 0.043 4.003 3.960 0.000 0.000 0.643 246 G HA3 0.043 4.003 3.960 0.000 0.000 0.643 246 G C -0.063 174.839 174.900 0.003 0.000 1.358 246 G CA -0.474 44.631 45.100 0.008 0.000 0.986 246 G HN 0.471 nan 8.290 nan 0.000 0.620 247 E N -0.337 119.868 120.200 0.009 0.000 2.209 247 E HA -0.170 4.180 4.350 0.000 0.000 0.196 247 E C 2.888 179.478 176.600 -0.016 0.000 0.993 247 E CA 1.687 58.086 56.400 -0.003 0.000 0.819 247 E CB -0.405 29.295 29.700 0.000 0.000 0.745 247 E HN 1.170 nan 8.360 nan 0.000 0.477 248 V N -1.553 118.358 119.914 -0.006 0.000 2.688 248 V HA -0.188 3.932 4.120 0.000 0.000 0.256 248 V C 2.252 178.339 176.094 -0.011 0.000 1.084 248 V CA 1.262 63.556 62.300 -0.011 0.000 1.103 248 V CB -1.034 30.804 31.823 0.026 0.000 0.688 248 V HN 0.010 nan 8.190 nan 0.000 0.480 249 V N 0.244 120.151 119.914 -0.011 0.000 2.594 249 V HA -0.189 3.931 4.120 0.000 0.000 0.253 249 V C 2.864 178.952 176.094 -0.009 0.000 1.069 249 V CA 2.278 64.572 62.300 -0.010 0.000 1.082 249 V CB -1.044 30.770 31.823 -0.016 0.000 0.680 249 V HN 0.496 nan 8.190 nan 0.000 0.469 250 R N -0.403 120.087 120.500 -0.017 0.000 2.193 250 R HA -0.050 4.291 4.340 0.000 0.000 0.229 250 R C 2.071 178.357 176.300 -0.024 0.000 1.110 250 R CA 1.028 57.117 56.100 -0.019 0.000 0.988 250 R CB -0.277 30.008 30.300 -0.026 0.000 0.871 250 R HN 0.461 nan 8.270 nan 0.000 0.458 251 L N -0.114 121.090 121.223 -0.032 0.000 2.376 251 L HA -0.069 4.271 4.340 0.000 0.000 0.219 251 L C 2.509 179.386 176.870 0.011 0.000 1.133 251 L CA 0.692 55.516 54.840 -0.026 0.000 0.816 251 L CB -0.327 41.706 42.059 -0.043 0.000 0.933 251 L HN 0.145 nan 8.230 nan 0.000 0.449 252 R N 1.250 121.759 120.500 0.015 0.000 2.091 252 R HA -0.184 4.156 4.340 0.000 0.000 0.238 252 R C 2.286 178.600 176.300 0.023 0.000 1.136 252 R CA 1.588 57.704 56.100 0.026 0.000 0.959 252 R CB -0.314 29.997 30.300 0.018 0.000 0.856 252 R HN 0.271 nan 8.270 nan 0.000 0.437 253 A N 0.093 122.922 122.820 0.014 0.000 2.070 253 A HA -0.019 4.301 4.320 0.000 0.000 0.220 253 A C 2.089 179.685 177.584 0.020 0.000 1.159 253 A CA 1.608 53.653 52.037 0.013 0.000 0.656 253 A CB -0.423 18.582 19.000 0.008 0.000 0.800 253 A HN 0.587 nan 8.150 nan 0.000 0.453 254 A N -1.798 121.037 122.820 0.025 0.000 2.288 254 A HA 0.541 4.861 4.320 0.000 0.000 0.216 254 A C 1.436 179.052 177.584 0.054 0.000 1.199 254 A CA 0.230 52.286 52.037 0.032 0.000 0.891 254 A CB 0.151 19.164 19.000 0.022 0.000 0.923 254 A HN 0.361 nan 8.150 nan 0.000 0.500 255 L N -0.604 120.661 121.223 0.071 0.000 2.966 255 L HA 0.175 4.515 4.340 0.000 0.000 0.262 255 L C -0.147 176.833 176.870 0.183 0.000 1.165 255 L CA -0.134 54.780 54.840 0.124 0.000 0.978 255 L CB 0.455 42.588 42.059 0.123 0.000 1.337 255 L HN 0.144 nan 8.230 nan 0.000 0.563 256 D N 1.569 122.027 120.400 0.097 0.000 2.385 256 D HA -0.093 4.547 4.640 0.000 0.000 0.260 256 D C 1.200 177.528 176.300 0.046 0.000 1.326 256 D CA -0.001 54.014 54.000 0.025 0.000 1.023 256 D CB 0.306 41.092 40.800 -0.023 0.000 1.083 256 D HN 0.271 nan 8.370 nan 0.000 0.517 257 W N 3.829 125.106 121.300 -0.037 0.000 2.494 257 W HA -0.038 4.622 4.660 -0.000 0.000 0.286 257 W C 1.084 177.569 176.519 -0.057 0.000 1.218 257 W CA -0.113 57.201 57.345 -0.051 0.000 1.313 257 W CB -0.724 28.692 29.460 -0.073 0.000 1.105 257 W HN 0.192 nan 8.180 nan 0.000 0.561 258 I N 2.039 122.100 120.570 -0.849 0.000 2.315 258 I HA -0.113 4.057 4.170 0.000 0.000 0.248 258 I C 2.717 178.648 176.117 -0.309 0.000 1.117 258 I CA 1.880 62.731 61.300 -0.749 0.000 1.404 258 I CB -1.756 35.661 38.000 -0.970 0.000 1.071 258 I HN 0.049 nan 8.210 nan 0.000 0.419 259 G N 0.196 108.860 108.800 -0.226 0.000 2.454 259 G HA2 0.109 4.069 3.960 0.000 0.000 0.214 259 G HA3 0.109 4.069 3.960 0.000 0.000 0.214 259 G C 0.840 175.704 174.900 -0.061 0.000 1.217 259 G CA 0.737 45.768 45.100 -0.115 0.000 0.799 259 G HN 0.497 nan 8.290 nan 0.000 0.538 260 A N 0.000 122.801 122.820 -0.032 0.000 2.254 260 A HA 0.000 4.320 4.320 0.000 0.000 0.244 260 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 260 A CB 0.000 19.005 19.000 0.008 0.000 0.831 260 A HN 0.000 nan 8.150 nan 0.000 0.486