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 3a1j_1_A DATA FIRST_RESID 2 DATA SEQUENCE KCLVTGGNVK VLGKAVHSLS RIGDELYLEP LEDGLSLRTV NSSRSAYACF DATA SEQUENCE LFAPLFFQQY QAATPGQDLL RCKILXKSFL SVFRSLAXLE KTVEKCCISL DATA SEQUENCE NGRSSRLVVQ LHCKFGVRKT HNLSFQDCES LQAVFDPASC PHXLRAPARV DATA SEQUENCE LGEAVLPFSP ALAEVTLGIG RGRRVILRSY HEEXADSTAK AXVTEXCLGE DATA SEQUENCE EDFQQLQAQE GVAITFCLKE FRGLLSFAES ANLNLSIHFD APGRPAIFTI DATA SEQUENCE KDSLLDGHFV LATLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.527 176.600 -0.122 0.000 0.988 2 K CA 0.000 56.227 56.287 -0.099 0.000 0.838 2 K CB 0.000 32.462 32.500 -0.063 0.000 1.064 3 C N 4.372 123.640 119.300 -0.054 0.000 2.364 3 C HA 0.562 5.022 4.460 0.000 0.000 0.324 3 C C -1.021 174.048 174.990 0.130 0.000 1.234 3 C CA -0.902 58.078 59.018 -0.063 0.000 1.417 3 C CB 0.442 28.066 27.740 -0.194 0.000 2.101 3 C HN 0.680 nan 8.230 nan 0.000 0.466 4 L N 5.494 126.850 121.223 0.221 0.000 2.325 4 L HA 0.822 5.163 4.340 0.000 0.000 0.281 4 L C -0.589 176.465 176.870 0.307 0.000 1.004 4 L CA -0.014 54.967 54.840 0.234 0.000 0.823 4 L CB 1.304 43.458 42.059 0.157 0.000 1.236 4 L HN 0.528 nan 8.230 nan 0.000 0.415 5 V N 3.620 123.679 119.914 0.241 0.000 2.667 5 V HA 0.868 4.988 4.120 0.000 0.000 0.308 5 V C 0.215 176.322 176.094 0.022 0.000 1.048 5 V CA -0.169 62.193 62.300 0.103 0.000 0.928 5 V CB 1.837 33.711 31.823 0.085 0.000 1.004 5 V HN 0.933 nan 8.190 nan 0.000 0.444 6 T N -0.215 114.295 114.554 -0.073 0.000 2.841 6 T HA 0.837 5.187 4.350 0.000 0.000 0.296 6 T C 0.337 174.971 174.700 -0.110 0.000 1.166 6 T CA 0.070 62.134 62.100 -0.060 0.000 1.007 6 T CB 1.501 70.346 68.868 -0.039 0.000 1.253 6 T HN 1.900 nan 8.240 nan 0.000 0.511 7 G N 0.582 109.336 108.800 -0.076 0.000 2.566 7 G HA2 -0.064 3.897 3.960 0.000 0.000 0.280 7 G HA3 -0.064 3.897 3.960 0.000 0.000 0.280 7 G C 1.073 175.922 174.900 -0.084 0.000 1.225 7 G CA 0.503 45.554 45.100 -0.081 0.000 0.966 7 G HN 1.838 nan 8.290 nan 0.000 0.560 8 G N -0.334 108.411 108.800 -0.092 0.000 2.448 8 G HA2 -0.070 3.890 3.960 0.000 0.000 0.218 8 G HA3 -0.070 3.890 3.960 0.000 0.000 0.218 8 G C 1.462 176.304 174.900 -0.096 0.000 1.135 8 G CA 1.490 46.545 45.100 -0.075 0.000 0.784 8 G HN 0.675 nan 8.290 nan 0.000 0.543 9 N N 0.091 118.665 118.700 -0.210 0.000 2.348 9 N HA -0.115 4.626 4.740 0.000 0.000 0.185 9 N C 2.094 177.489 175.510 -0.192 0.000 1.019 9 N CA 0.930 53.747 53.050 -0.388 0.000 0.880 9 N CB -0.151 37.772 38.487 -0.941 0.000 0.965 9 N HN 0.235 nan 8.380 nan 0.000 0.437 10 V N 0.567 120.425 119.914 -0.093 0.000 2.323 10 V HA -0.130 3.990 4.120 0.000 0.000 0.244 10 V C 2.174 178.319 176.094 0.085 0.000 1.041 10 V CA 1.589 63.906 62.300 0.028 0.000 1.025 10 V CB -0.263 31.587 31.823 0.046 0.000 0.656 10 V HN 0.226 nan 8.190 nan 0.000 0.451 11 K N -0.096 120.336 120.400 0.054 0.000 2.097 11 K HA -0.139 4.181 4.320 0.000 0.000 0.206 11 K C 2.101 178.755 176.600 0.090 0.000 1.049 11 K CA 1.910 58.242 56.287 0.074 0.000 0.933 11 K CB -0.236 32.284 32.500 0.034 0.000 0.717 11 K HN 0.560 nan 8.250 nan 0.000 0.442 12 V N 0.564 120.539 119.914 0.103 0.000 2.548 12 V HA -0.157 3.963 4.120 0.000 0.000 0.249 12 V C 1.995 178.222 176.094 0.223 0.000 1.055 12 V CA 1.435 63.851 62.300 0.192 0.000 1.065 12 V CB -0.370 31.607 31.823 0.257 0.000 0.681 12 V HN 0.338 nan 8.190 nan 0.000 0.462 13 L N 2.334 123.624 121.223 0.112 0.000 2.083 13 L HA 0.198 4.538 4.340 0.000 0.000 0.209 13 L C 2.409 179.084 176.870 -0.326 0.000 1.083 13 L CA 2.442 57.163 54.840 -0.198 0.000 0.752 13 L CB -1.418 40.506 42.059 -0.224 0.000 0.899 13 L HN 0.337 nan 8.230 nan 0.000 0.433 14 G N -0.599 108.094 108.800 -0.179 0.000 2.418 14 G HA2 -0.254 3.707 3.960 0.000 0.000 0.217 14 G HA3 -0.254 3.707 3.960 0.000 0.000 0.217 14 G C 1.660 176.606 174.900 0.077 0.000 1.158 14 G CA 0.819 45.833 45.100 -0.144 0.000 0.771 14 G HN 0.433 nan 8.290 nan 0.000 0.545 15 K N 0.591 121.088 120.400 0.162 0.000 2.097 15 K HA 0.053 4.373 4.320 0.000 0.000 0.206 15 K C 2.933 179.640 176.600 0.178 0.000 1.049 15 K CA 0.914 57.352 56.287 0.253 0.000 0.933 15 K CB -0.216 32.448 32.500 0.274 0.000 0.717 15 K HN 0.264 nan 8.250 nan 0.000 0.442 16 A N 1.107 123.885 122.820 -0.070 0.000 1.940 16 A HA -0.130 4.190 4.320 0.000 0.000 0.219 16 A C 2.359 179.786 177.584 -0.261 0.000 1.176 16 A CA 1.448 53.083 52.037 -0.670 0.000 0.631 16 A CB -0.585 17.910 19.000 -0.843 0.000 0.814 16 A HN 0.075 nan 8.150 nan 0.000 0.446 17 V N -0.625 119.195 119.914 -0.157 0.000 2.379 17 V HA -0.208 3.912 4.120 0.000 0.000 0.245 17 V C 2.406 178.493 176.094 -0.011 0.000 1.044 17 V CA 1.862 64.113 62.300 -0.082 0.000 1.036 17 V CB -1.013 30.670 31.823 -0.232 0.000 0.664 17 V HN 0.639 nan 8.190 nan 0.000 0.453 18 H N -0.339 118.752 119.070 0.035 0.000 2.319 18 H HA -0.147 4.410 4.556 0.000 0.000 0.299 18 H C 2.685 178.079 175.328 0.110 0.000 1.092 18 H CA 2.043 58.138 56.048 0.078 0.000 1.302 18 H CB -0.276 29.531 29.762 0.074 0.000 1.373 18 H HN 0.447 nan 8.280 nan 0.000 0.497 19 S N 0.172 116.031 115.700 0.264 0.000 2.399 19 S HA -0.105 4.365 4.470 0.000 0.000 0.231 19 S C 2.090 176.910 174.600 0.366 0.000 1.022 19 S CA 0.624 59.005 58.200 0.301 0.000 0.983 19 S CB -0.126 63.266 63.200 0.321 0.000 0.803 19 S HN 0.100 nan 8.310 nan 0.000 0.480 20 L N 1.976 123.361 121.223 0.270 0.000 2.162 20 L HA 0.139 4.479 4.340 0.000 0.000 0.205 20 L C 2.632 179.558 176.870 0.093 0.000 1.086 20 L CA 1.837 56.779 54.840 0.171 0.000 0.778 20 L CB -1.046 41.095 42.059 0.137 0.000 0.928 20 L HN 0.537 nan 8.230 nan 0.000 0.446 21 S N -1.342 114.418 115.700 0.101 0.000 2.507 21 S HA -0.145 4.325 4.470 0.000 0.000 0.235 21 S C 1.910 176.564 174.600 0.089 0.000 0.988 21 S CA 0.568 58.815 58.200 0.079 0.000 0.944 21 S CB -0.462 62.776 63.200 0.064 0.000 0.762 21 S HN 0.413 nan 8.310 nan 0.000 0.526 22 R N -0.267 120.306 120.500 0.121 0.000 2.317 22 R HA 0.333 4.673 4.340 0.000 0.000 0.208 22 R C 0.866 177.224 176.300 0.098 0.000 0.914 22 R CA 0.111 56.282 56.100 0.119 0.000 1.060 22 R CB 0.057 30.446 30.300 0.149 0.000 1.015 22 R HN 0.422 nan 8.270 nan 0.000 0.498 23 I N -1.548 119.054 120.570 0.053 0.000 3.523 23 I HA 0.186 4.356 4.170 0.000 0.000 0.244 23 I C 1.347 177.455 176.117 -0.015 0.000 1.110 23 I CA 0.714 62.005 61.300 -0.014 0.000 1.517 23 I CB -0.850 37.045 38.000 -0.174 0.000 1.505 23 I HN -0.022 nan 8.210 nan 0.000 0.460 24 G N 0.361 109.149 108.800 -0.020 0.000 2.597 24 G HA2 0.387 4.347 3.960 0.000 0.000 0.317 24 G HA3 0.387 4.347 3.960 0.000 0.000 0.317 24 G C -0.316 174.607 174.900 0.037 0.000 1.230 24 G CA -0.195 44.912 45.100 0.013 0.000 0.996 24 G HN 0.174 nan 8.290 nan 0.000 0.490 25 D N -0.966 119.464 120.400 0.051 0.000 2.389 25 D HA 0.090 4.731 4.640 0.000 0.000 0.206 25 D C 0.122 176.445 176.300 0.038 0.000 1.055 25 D CA 0.484 54.512 54.000 0.046 0.000 0.856 25 D CB 1.395 42.222 40.800 0.045 0.000 0.957 25 D HN 0.337 nan 8.370 nan 0.000 0.509 26 E N 0.641 120.875 120.200 0.057 0.000 2.222 26 E HA 0.413 4.764 4.350 0.000 0.000 0.267 26 E C -1.601 174.979 176.600 -0.033 0.000 0.884 26 E CA -0.780 55.609 56.400 -0.019 0.000 0.764 26 E CB 2.132 31.820 29.700 -0.021 0.000 1.169 26 E HN -0.128 nan 8.360 nan 0.000 0.413 27 L N 4.961 126.080 121.223 -0.174 0.000 2.272 27 L HA 0.462 4.802 4.340 0.000 0.000 0.289 27 L C -1.682 175.000 176.870 -0.314 0.000 1.032 27 L CA -0.277 54.466 54.840 -0.161 0.000 0.810 27 L CB 0.322 42.236 42.059 -0.241 0.000 1.205 27 L HN 0.549 nan 8.230 nan 0.000 0.422 28 Y N 5.649 125.885 120.300 -0.107 0.000 2.320 28 Y HA 0.543 5.093 4.550 0.000 0.000 0.334 28 Y C -0.215 175.629 175.900 -0.093 0.000 1.055 28 Y CA -0.395 57.660 58.100 -0.074 0.000 1.143 28 Y CB 1.579 40.020 38.460 -0.032 0.000 1.193 28 Y HN 0.543 nan 8.280 nan 0.000 0.477 29 L N 4.118 125.334 121.223 -0.012 0.000 2.376 29 L HA 0.562 4.902 4.340 0.000 0.000 0.275 29 L C -1.229 175.648 176.870 0.011 0.000 0.987 29 L CA -0.341 54.479 54.840 -0.034 0.000 0.828 29 L CB 1.249 43.215 42.059 -0.155 0.000 1.249 29 L HN 0.658 nan 8.230 nan 0.000 0.409 30 E N 6.889 127.120 120.200 0.052 0.000 2.235 30 E HA 0.336 4.686 4.350 0.000 0.000 0.252 30 E C -2.587 174.065 176.600 0.088 0.000 0.886 30 E CA -1.883 54.554 56.400 0.061 0.000 0.767 30 E CB 1.833 31.577 29.700 0.074 0.000 1.205 30 E HN 0.416 nan 8.360 nan 0.000 0.421 31 P HA 0.122 nan 4.420 nan 0.000 0.280 31 P C -0.498 176.895 177.300 0.155 0.000 1.300 31 P CA 0.053 63.245 63.100 0.154 0.000 0.785 31 P CB 0.742 32.479 31.700 0.062 0.000 0.874 32 L N 2.330 123.679 121.223 0.210 0.000 2.365 32 L HA 0.312 4.652 4.340 0.000 0.000 0.267 32 L C 2.281 179.285 176.870 0.222 0.000 1.033 32 L CA -0.655 54.281 54.840 0.160 0.000 0.802 32 L CB 0.830 42.958 42.059 0.115 0.000 1.267 32 L HN 0.315 nan 8.230 nan 0.000 0.457 33 E N 0.656 120.946 120.200 0.151 0.000 2.058 33 E HA -0.242 4.108 4.350 0.000 0.000 0.194 33 E C 0.544 177.264 176.600 0.200 0.000 0.997 33 E CA 1.831 58.325 56.400 0.158 0.000 0.801 33 E CB 0.157 29.913 29.700 0.093 0.000 0.746 33 E HN 0.779 nan 8.360 nan 0.000 0.450 34 D N -0.646 119.839 120.400 0.141 0.000 2.370 34 D HA 0.223 4.863 4.640 0.000 0.000 0.230 34 D C 0.453 176.801 176.300 0.080 0.000 1.143 34 D CA 0.539 54.606 54.000 0.112 0.000 0.834 34 D CB 0.446 41.291 40.800 0.076 0.000 0.944 34 D HN 0.289 nan 8.370 nan 0.000 0.504 35 G N -0.383 108.461 108.800 0.073 0.000 2.351 35 G HA2 0.185 4.145 3.960 0.000 0.000 0.353 35 G HA3 0.185 4.145 3.960 0.000 0.000 0.353 35 G C -1.903 173.008 174.900 0.019 0.000 1.358 35 G CA -0.917 44.131 45.100 -0.086 0.000 0.995 35 G HN 0.254 nan 8.290 nan 0.000 0.611 36 L N 1.093 122.343 121.223 0.046 0.000 2.290 36 L HA 0.770 5.110 4.340 0.000 0.000 0.284 36 L C 0.619 177.634 176.870 0.243 0.000 1.078 36 L CA -0.126 54.846 54.840 0.220 0.000 0.815 36 L CB 1.404 43.664 42.059 0.335 0.000 1.162 36 L HN 0.826 nan 8.230 nan 0.000 0.435 37 S N 6.006 121.808 115.700 0.170 0.000 2.437 37 S HA 0.679 5.149 4.470 0.000 0.000 0.305 37 S C -0.793 173.879 174.600 0.120 0.000 1.109 37 S CA -0.694 57.575 58.200 0.115 0.000 1.099 37 S CB 0.278 63.527 63.200 0.082 0.000 1.004 37 S HN 0.606 nan 8.310 nan 0.000 0.475 38 L N 5.811 127.106 121.223 0.119 0.000 2.349 38 L HA 0.658 4.998 4.340 0.000 0.000 0.278 38 L C -0.053 176.834 176.870 0.028 0.000 0.996 38 L CA -0.640 54.259 54.840 0.098 0.000 0.825 38 L CB 1.717 43.886 42.059 0.183 0.000 1.243 38 L HN 0.612 nan 8.230 nan 0.000 0.412 39 R N 1.298 121.804 120.500 0.010 0.000 2.808 39 R HA 0.803 5.143 4.340 0.000 0.000 0.272 39 R C -0.933 175.343 176.300 -0.039 0.000 0.995 39 R CA -0.771 55.258 56.100 -0.118 0.000 0.917 39 R CB 2.722 32.953 30.300 -0.114 0.000 1.217 39 R HN 0.482 nan 8.270 nan 0.000 0.471 40 T N -0.069 114.343 114.554 -0.236 0.000 2.792 40 T HA 0.588 4.938 4.350 0.000 0.000 0.303 40 T C -1.900 172.660 174.700 -0.233 0.000 1.310 40 T CA -0.591 61.453 62.100 -0.094 0.000 1.007 40 T CB 1.967 70.800 68.868 -0.058 0.000 1.335 40 T HN 0.282 nan 8.240 nan 0.000 0.504 41 V N 2.165 122.026 119.914 -0.088 0.000 3.049 41 V HA 0.579 4.699 4.120 0.000 0.000 0.309 41 V C -0.213 175.871 176.094 -0.017 0.000 1.148 41 V CA -0.916 61.347 62.300 -0.062 0.000 0.990 41 V CB 2.179 33.983 31.823 -0.032 0.000 1.039 41 V HN 1.066 nan 8.190 nan 0.000 0.430 42 N N 1.500 120.193 118.700 -0.012 0.000 2.381 42 N HA 0.034 4.774 4.740 0.000 0.000 0.241 42 N C 1.315 176.839 175.510 0.023 0.000 1.279 42 N CA 0.591 53.644 53.050 0.006 0.000 0.896 42 N CB 0.937 39.431 38.487 0.011 0.000 1.118 42 N HN 0.900 nan 8.380 nan 0.000 0.438 43 S N -0.643 115.074 115.700 0.029 0.000 2.481 43 S HA -0.102 4.368 4.470 0.000 0.000 0.231 43 S C 1.299 175.917 174.600 0.030 0.000 0.996 43 S CA 1.091 59.311 58.200 0.034 0.000 0.942 43 S CB -0.068 63.153 63.200 0.034 0.000 0.768 43 S HN 0.589 nan 8.310 nan 0.000 0.520 44 S N 0.223 115.938 115.700 0.026 0.000 2.578 44 S HA 0.393 4.863 4.470 0.000 0.000 0.231 44 S C 0.510 175.122 174.600 0.020 0.000 0.994 44 S CA -0.634 57.580 58.200 0.024 0.000 0.956 44 S CB -0.175 63.039 63.200 0.024 0.000 0.870 44 S HN 0.314 nan 8.310 nan 0.000 0.494 45 R N 0.986 121.497 120.500 0.019 0.000 3.531 45 R HA -0.128 4.212 4.340 0.000 0.000 0.280 45 R C 0.614 176.925 176.300 0.017 0.000 1.130 45 R CA 0.997 57.107 56.100 0.016 0.000 0.757 45 R CB -2.834 27.472 30.300 0.009 0.000 1.218 45 R HN 0.818 nan 8.270 nan 0.000 0.454 46 S N -2.229 113.483 115.700 0.021 0.000 2.559 46 S HA 0.501 4.971 4.470 0.000 0.000 0.226 46 S C 0.439 175.056 174.600 0.028 0.000 1.000 46 S CA 0.212 58.426 58.200 0.024 0.000 0.948 46 S CB 1.183 64.399 63.200 0.027 0.000 0.870 46 S HN 0.513 nan 8.310 nan 0.000 0.497 47 A N 0.904 123.737 122.820 0.022 0.000 2.422 47 A HA 0.734 5.054 4.320 0.000 0.000 0.302 47 A C -1.660 175.921 177.584 -0.005 0.000 1.041 47 A CA -0.661 51.379 52.037 0.004 0.000 0.708 47 A CB 1.261 20.255 19.000 -0.011 0.000 1.257 47 A HN 0.557 nan 8.150 nan 0.000 0.414 48 Y N 1.435 121.614 120.300 -0.202 0.000 2.421 48 Y HA 0.671 5.221 4.550 0.000 0.000 0.339 48 Y C -0.394 175.251 175.900 -0.425 0.000 0.996 48 Y CA -0.313 57.627 58.100 -0.267 0.000 1.046 48 Y CB 1.807 40.133 38.460 -0.223 0.000 1.226 48 Y HN 1.125 nan 8.280 nan 0.000 0.445 49 A N 4.187 126.287 122.820 -1.200 0.000 2.414 49 A HA 0.802 5.122 4.320 0.000 0.000 0.306 49 A C -1.707 175.215 177.584 -1.103 0.000 1.054 49 A CA -0.568 50.706 52.037 -1.272 0.000 0.724 49 A CB 1.221 19.224 19.000 -1.662 0.000 1.267 49 A HN 1.005 nan 8.150 nan 0.000 0.418 50 C N 2.038 120.880 119.300 -0.764 0.000 2.891 50 C HA 0.810 5.270 4.460 0.000 0.000 0.342 50 C C -2.040 172.677 174.990 -0.456 0.000 1.126 50 C CA -0.789 57.952 59.018 -0.462 0.000 1.322 50 C CB 0.163 27.772 27.740 -0.219 0.000 1.763 50 C HN 0.708 nan 8.230 nan 0.000 0.491 51 F N 5.041 124.852 119.950 -0.231 0.000 2.507 51 F HA 0.701 5.229 4.527 0.000 0.000 0.325 51 F C -0.271 175.226 175.800 -0.505 0.000 1.116 51 F CA -0.706 57.027 58.000 -0.445 0.000 0.930 51 F CB 1.926 40.544 39.000 -0.638 0.000 1.146 51 F HN 0.484 nan 8.300 nan 0.000 0.447 52 L N 5.237 126.261 121.223 -0.330 0.000 2.345 52 L HA 0.571 4.912 4.340 0.000 0.000 0.274 52 L C -1.627 175.014 176.870 -0.381 0.000 0.999 52 L CA -0.409 54.291 54.840 -0.235 0.000 0.849 52 L CB 0.164 42.187 42.059 -0.061 0.000 1.220 52 L HN 0.336 nan 8.230 nan 0.000 0.422 53 F N 4.910 124.807 119.950 -0.088 0.000 2.368 53 F HA 0.606 5.134 4.527 0.000 0.000 0.362 53 F C 1.234 176.989 175.800 -0.076 0.000 1.137 53 F CA -0.286 57.545 58.000 -0.282 0.000 1.161 53 F CB 0.466 39.108 39.000 -0.596 0.000 1.265 53 F HN 0.679 nan 8.300 nan 0.000 0.530 54 A N 5.569 128.433 122.820 0.075 0.000 2.583 54 A HA 0.094 4.415 4.320 0.000 0.000 0.231 54 A C -1.339 176.343 177.584 0.163 0.000 1.065 54 A CA -0.850 51.247 52.037 0.100 0.000 0.760 54 A CB -0.119 18.941 19.000 0.101 0.000 1.001 54 A HN 0.584 nan 8.150 nan 0.000 0.509 55 P HA -0.172 nan 4.420 nan 0.000 0.216 55 P C 1.057 178.556 177.300 0.331 0.000 1.157 55 P CA 0.925 64.130 63.100 0.175 0.000 0.880 55 P CB 0.018 31.851 31.700 0.222 0.000 0.791 56 L N -2.289 119.064 121.223 0.218 0.000 2.675 56 L HA -0.028 4.312 4.340 0.000 0.000 0.238 56 L C 1.755 178.694 176.870 0.115 0.000 1.155 56 L CA 1.074 56.014 54.840 0.167 0.000 0.881 56 L CB -1.954 40.174 42.059 0.116 0.000 1.008 56 L HN 0.028 nan 8.230 nan 0.000 0.443 57 F N -0.416 119.479 119.950 -0.092 0.000 2.416 57 F HA 0.034 4.561 4.527 0.001 0.000 0.296 57 F C 0.886 176.400 175.800 -0.476 0.000 1.099 57 F CA 0.002 57.799 58.000 -0.338 0.000 1.427 57 F CB 0.177 38.846 39.000 -0.551 0.000 1.079 57 F HN -0.121 nan 8.300 nan 0.000 0.536 58 F N 0.161 120.187 119.950 0.127 0.000 2.440 58 F HA 0.309 4.836 4.527 0.000 0.000 0.328 58 F C 1.625 177.455 175.800 0.050 0.000 1.070 58 F CA -0.584 57.463 58.000 0.078 0.000 1.011 58 F CB 0.692 39.821 39.000 0.214 0.000 1.226 58 F HN -0.253 nan 8.300 nan 0.000 0.491 59 Q N -0.125 119.807 119.800 0.220 0.000 2.212 59 Q HA 0.064 4.404 4.340 0.000 0.000 0.199 59 Q C -0.447 175.653 176.000 0.166 0.000 0.950 59 Q CA 1.105 56.986 55.803 0.130 0.000 0.863 59 Q CB 0.370 29.155 28.738 0.078 0.000 0.944 59 Q HN 0.679 nan 8.270 nan 0.000 0.465 60 Q N -0.147 119.787 119.800 0.224 0.000 2.263 60 Q HA 0.276 4.616 4.340 0.000 0.000 0.266 60 Q C -2.097 174.038 176.000 0.226 0.000 1.002 60 Q CA -0.516 55.394 55.803 0.178 0.000 0.790 60 Q CB 2.105 30.903 28.738 0.100 0.000 1.272 60 Q HN 0.139 nan 8.270 nan 0.000 0.435 61 Y N 2.203 122.533 120.300 0.051 0.000 2.329 61 Y HA 0.326 4.876 4.550 0.000 0.000 0.328 61 Y C -1.427 174.444 175.900 -0.048 0.000 0.992 61 Y CA -0.412 57.647 58.100 -0.070 0.000 1.151 61 Y CB 1.534 39.992 38.460 -0.003 0.000 1.150 61 Y HN 0.511 nan 8.280 nan 0.000 0.450 62 Q N 5.448 124.847 119.800 -0.668 0.000 2.490 62 Q HA 0.531 4.871 4.340 0.000 0.000 0.255 62 Q C 0.268 175.882 176.000 -0.644 0.000 0.997 62 Q CA -0.310 55.179 55.803 -0.524 0.000 0.709 62 Q CB 1.901 30.496 28.738 -0.239 0.000 1.255 62 Q HN 0.865 nan 8.270 nan 0.000 0.486 63 A N 2.022 124.378 122.820 -0.774 0.000 1.898 63 A HA 0.110 4.430 4.320 0.000 0.000 0.216 63 A C 1.148 178.601 177.584 -0.218 0.000 1.181 63 A CA 1.362 53.119 52.037 -0.467 0.000 0.620 63 A CB -0.080 18.769 19.000 -0.252 0.000 0.819 63 A HN 0.682 nan 8.150 nan 0.000 0.442 64 A N 0.097 122.814 122.820 -0.171 0.000 2.401 64 A HA 0.510 4.831 4.320 0.000 0.000 0.259 64 A C 0.492 178.020 177.584 -0.093 0.000 1.103 64 A CA 0.521 52.499 52.037 -0.098 0.000 0.789 64 A CB -0.141 18.817 19.000 -0.069 0.000 1.035 64 A HN 0.776 nan 8.150 nan 0.000 0.491 65 T N 1.144 115.660 114.554 -0.063 0.000 2.829 65 T HA 0.645 4.996 4.350 0.000 0.000 0.280 65 T C -2.978 171.705 174.700 -0.029 0.000 0.999 65 T CA -2.171 59.899 62.100 -0.050 0.000 0.983 65 T CB 1.302 70.143 68.868 -0.044 0.000 0.968 65 T HN 0.318 nan 8.240 nan 0.000 0.446 66 P HA 0.478 nan 4.420 nan 0.000 0.263 66 P C 0.392 177.690 177.300 -0.003 0.000 1.195 66 P CA 1.117 64.210 63.100 -0.012 0.000 0.762 66 P CB 0.274 31.968 31.700 -0.010 0.000 0.799 67 G N 1.865 110.665 108.800 -0.001 0.000 2.539 67 G HA2 -0.094 3.866 3.960 0.000 0.000 0.686 67 G HA3 -0.094 3.866 3.960 0.000 0.000 0.686 67 G C -1.152 173.752 174.900 0.007 0.000 1.258 67 G CA -0.958 44.145 45.100 0.006 0.000 0.846 67 G HN 0.503 nan 8.290 nan 0.000 0.647 68 Q N 1.120 120.926 119.800 0.010 0.000 2.256 68 Q HA 0.338 4.678 4.340 0.000 0.000 0.281 68 Q C 0.155 176.164 176.000 0.016 0.000 1.162 68 Q CA 1.824 57.634 55.803 0.012 0.000 0.943 68 Q CB -0.260 28.486 28.738 0.013 0.000 1.195 68 Q HN 0.863 nan 8.270 nan 0.000 0.403 69 D N 1.867 122.274 120.400 0.012 0.000 2.755 69 D HA 0.390 5.030 4.640 0.000 0.000 0.277 69 D C -0.861 175.444 176.300 0.008 0.000 1.261 69 D CA -0.721 53.288 54.000 0.015 0.000 0.759 69 D CB 0.459 41.268 40.800 0.015 0.000 1.279 69 D HN 0.365 nan 8.370 nan 0.000 0.420 70 L N 0.978 122.208 121.223 0.012 0.000 2.376 70 L HA 0.197 4.538 4.340 0.000 0.000 0.274 70 L C -1.212 175.667 176.870 0.014 0.000 1.418 70 L CA -0.721 54.125 54.840 0.009 0.000 0.658 70 L CB 0.611 42.678 42.059 0.014 0.000 0.914 70 L HN 0.615 nan 8.230 nan 0.000 0.522 71 L N 2.588 123.813 121.223 0.003 0.000 2.862 71 L HA -0.124 4.216 4.340 0.000 0.000 0.297 71 L C -0.097 176.780 176.870 0.012 0.000 1.190 71 L CA 1.774 56.612 54.840 -0.003 0.000 0.902 71 L CB -0.096 41.932 42.059 -0.052 0.000 1.236 71 L HN 0.418 nan 8.230 nan 0.000 0.485 72 R N 4.770 125.290 120.500 0.033 0.000 2.531 72 R HA 0.541 4.881 4.340 0.000 0.000 0.293 72 R C -1.083 175.262 176.300 0.075 0.000 1.124 72 R CA -0.479 55.655 56.100 0.057 0.000 0.945 72 R CB 1.100 31.444 30.300 0.074 0.000 1.195 72 R HN 0.867 nan 8.270 nan 0.000 0.433 73 C N 0.385 119.712 119.300 0.046 0.000 3.171 73 C HA 0.761 5.221 4.460 0.000 0.000 0.308 73 C C -1.069 173.890 174.990 -0.051 0.000 1.334 73 C CA -1.247 57.811 59.018 0.066 0.000 1.473 73 C CB 2.064 29.855 27.740 0.086 0.000 1.866 73 C HN 0.901 nan 8.230 nan 0.000 0.465 74 K N 1.337 121.673 120.400 -0.106 0.000 2.316 74 K HA 0.904 5.224 4.320 0.000 0.000 0.251 74 K C -1.531 174.949 176.600 -0.201 0.000 0.934 74 K CA -0.558 55.488 56.287 -0.402 0.000 0.802 74 K CB 1.824 33.903 32.500 -0.703 0.000 1.171 74 K HN 0.825 nan 8.250 nan 0.000 0.426 75 I N 2.625 123.046 120.570 -0.248 0.000 2.686 75 I HA 0.182 4.352 4.170 0.000 0.000 0.295 75 I C -0.271 175.790 176.117 -0.094 0.000 1.114 75 I CA -1.483 59.756 61.300 -0.101 0.000 1.038 75 I CB 1.946 39.906 38.000 -0.066 0.000 1.238 75 I HN 0.574 nan 8.210 nan 0.000 0.420 79 S N 0.939 116.690 115.700 0.086 0.000 2.368 79 S HA -0.097 4.373 4.470 0.000 0.000 0.225 79 S C 1.424 176.086 174.600 0.104 0.000 1.030 79 S CA 1.475 59.727 58.200 0.085 0.000 0.999 79 S CB -0.315 62.949 63.200 0.106 0.000 0.844 79 S HN 0.317 nan 8.310 nan 0.000 0.459 80 F N 1.681 121.633 119.950 0.004 0.000 2.206 80 F HA 0.093 4.620 4.527 0.000 0.000 0.298 80 F C 1.889 177.738 175.800 0.082 0.000 1.090 80 F CA 0.443 58.469 58.000 0.043 0.000 1.323 80 F CB -0.371 38.663 39.000 0.056 0.000 1.028 80 F HN 0.115 nan 8.300 nan 0.000 0.492 81 L N 0.147 121.456 121.223 0.142 0.000 2.083 81 L HA -0.158 4.182 4.340 0.000 0.000 0.209 81 L C 2.650 179.488 176.870 -0.053 0.000 1.083 81 L CA 2.089 56.936 54.840 0.013 0.000 0.752 81 L CB -1.165 40.879 42.059 -0.025 0.000 0.899 81 L HN 0.264 nan 8.230 nan 0.000 0.433 82 S N -1.786 113.874 115.700 -0.067 0.000 2.383 82 S HA -0.189 4.281 4.470 0.000 0.000 0.229 82 S C 1.950 176.397 174.600 -0.254 0.000 1.030 82 S CA 1.439 59.575 58.200 -0.106 0.000 1.002 82 S CB -1.288 61.867 63.200 -0.075 0.000 0.829 82 S HN 0.260 nan 8.310 nan 0.000 0.467 83 V N 0.509 120.138 119.914 -0.475 0.000 2.332 83 V HA -0.102 4.018 4.120 0.000 0.000 0.248 83 V C 1.773 177.396 176.094 -0.785 0.000 1.055 83 V CA 1.814 63.580 62.300 -0.890 0.000 1.038 83 V CB -0.946 30.148 31.823 -1.216 0.000 0.651 83 V HN 0.614 nan 8.190 nan 0.000 0.450 84 F N -0.984 118.788 119.950 -0.297 0.000 2.639 84 F HA 0.335 4.862 4.527 0.000 0.000 0.302 84 F C 1.929 177.713 175.800 -0.026 0.000 1.097 84 F CA -0.320 57.587 58.000 -0.156 0.000 1.294 84 F CB -0.493 38.403 39.000 -0.174 0.000 1.027 84 F HN -0.102 nan 8.300 nan 0.000 0.550 85 R N 0.651 121.191 120.500 0.066 0.000 2.162 85 R HA -0.229 4.111 4.340 0.000 0.000 0.245 85 R C 1.119 177.573 176.300 0.256 0.000 1.129 85 R CA 1.852 58.040 56.100 0.147 0.000 0.940 85 R CB -0.610 29.727 30.300 0.062 0.000 0.875 85 R HN 0.215 nan 8.270 nan 0.000 0.437 86 S N 0.531 116.315 115.700 0.140 0.000 2.642 86 S HA 0.177 4.647 4.470 0.000 0.000 0.309 86 S C 1.205 175.866 174.600 0.103 0.000 1.125 86 S CA -0.474 57.787 58.200 0.102 0.000 1.055 86 S CB 0.296 63.529 63.200 0.054 0.000 1.157 86 S HN 0.348 nan 8.310 nan 0.000 0.513 87 L N 3.170 124.455 121.223 0.104 0.000 2.349 87 L HA -0.021 4.320 4.340 0.000 0.000 0.220 87 L C 1.772 178.664 176.870 0.037 0.000 1.130 87 L CA 0.602 55.486 54.840 0.075 0.000 0.791 87 L CB -0.784 41.269 42.059 -0.010 0.000 0.918 87 L HN 0.675 nan 8.230 nan 0.000 0.444 91 E N 1.332 121.545 120.200 0.021 0.000 2.200 91 E HA -0.308 4.043 4.350 0.000 0.000 0.211 91 E C 1.602 178.200 176.600 -0.005 0.000 1.048 91 E CA 2.455 58.858 56.400 0.006 0.000 0.851 91 E CB 0.200 29.901 29.700 0.002 0.000 0.747 91 E HN 0.330 nan 8.360 nan 0.000 0.462 92 K N -1.152 119.247 120.400 -0.001 0.000 2.079 92 K HA -0.015 4.306 4.320 0.000 0.000 0.214 92 K C 2.493 179.081 176.600 -0.021 0.000 1.024 92 K CA 1.295 57.578 56.287 -0.007 0.000 0.948 92 K CB -0.422 32.082 32.500 0.007 0.000 0.830 92 K HN 0.235 nan 8.250 nan 0.000 0.452 93 T N -0.279 114.270 114.554 -0.010 0.000 2.915 93 T HA -0.016 4.334 4.350 0.000 0.000 0.269 93 T C 0.963 175.642 174.700 -0.034 0.000 1.071 93 T CA 0.312 62.399 62.100 -0.021 0.000 1.132 93 T CB -0.313 68.564 68.868 0.014 0.000 0.878 93 T HN -0.121 nan 8.240 nan 0.000 0.479 94 V N 2.327 122.229 119.914 -0.021 0.000 2.488 94 V HA 0.254 4.374 4.120 0.000 0.000 0.277 94 V C 0.977 177.062 176.094 -0.014 0.000 1.046 94 V CA -0.264 62.026 62.300 -0.017 0.000 0.986 94 V CB 1.080 32.895 31.823 -0.014 0.000 0.989 94 V HN 0.463 nan 8.190 nan 0.000 0.475 95 E N 2.944 123.142 120.200 -0.004 0.000 2.175 95 E HA 0.200 4.550 4.350 0.000 0.000 0.195 95 E C 0.078 176.692 176.600 0.024 0.000 0.934 95 E CA 0.285 56.682 56.400 -0.005 0.000 0.870 95 E CB 0.566 30.253 29.700 -0.020 0.000 0.838 95 E HN 0.571 nan 8.360 nan 0.000 0.474 96 K N 0.287 120.734 120.400 0.078 0.000 2.426 96 K HA 0.461 4.782 4.320 0.000 0.000 0.251 96 K C -1.484 175.192 176.600 0.127 0.000 0.941 96 K CA -0.607 55.752 56.287 0.120 0.000 0.808 96 K CB 2.749 35.353 32.500 0.174 0.000 1.265 96 K HN 0.016 nan 8.250 nan 0.000 0.432 97 C N 2.322 121.693 119.300 0.119 0.000 2.396 97 C HA 0.613 5.073 4.460 0.000 0.000 0.321 97 C C -0.604 174.471 174.990 0.141 0.000 1.233 97 C CA -0.502 58.570 59.018 0.090 0.000 1.440 97 C CB -0.124 27.688 27.740 0.119 0.000 2.110 97 C HN 0.965 nan 8.230 nan 0.000 0.473 98 C N 8.039 127.399 119.300 0.100 0.000 2.340 98 C HA 0.716 5.176 4.460 0.000 0.000 0.323 98 C C -0.512 174.535 174.990 0.094 0.000 1.260 98 C CA -0.536 58.556 59.018 0.123 0.000 1.464 98 C CB -0.424 27.403 27.740 0.145 0.000 2.156 98 C HN 0.849 nan 8.230 nan 0.000 0.476 99 I N 5.620 126.260 120.570 0.116 0.000 2.354 99 I HA 0.481 4.651 4.170 0.000 0.000 0.292 99 I C 0.223 176.371 176.117 0.052 0.000 0.989 99 I CA 0.343 61.708 61.300 0.109 0.000 1.188 99 I CB 1.631 39.734 38.000 0.173 0.000 1.342 99 I HN 0.622 nan 8.210 nan 0.000 0.457 100 S N 6.414 122.134 115.700 0.033 0.000 2.627 100 S HA 0.810 5.280 4.470 0.000 0.000 0.283 100 S C -1.041 173.545 174.600 -0.023 0.000 1.127 100 S CA -0.671 57.529 58.200 -0.000 0.000 0.863 100 S CB 2.737 65.945 63.200 0.013 0.000 1.121 100 S HN 0.531 nan 8.310 nan 0.000 0.479 101 L N 1.798 122.996 121.223 -0.042 0.000 2.549 101 L HA 0.556 4.897 4.340 0.000 0.000 0.259 101 L C -1.841 175.016 176.870 -0.022 0.000 0.934 101 L CA -0.349 54.459 54.840 -0.053 0.000 0.865 101 L CB 1.703 43.668 42.059 -0.157 0.000 1.352 101 L HN 0.785 nan 8.230 nan 0.000 0.410 102 N N 2.126 120.837 118.700 0.018 0.000 2.404 102 N HA 0.438 5.178 4.740 0.000 0.000 0.297 102 N C 0.545 176.085 175.510 0.050 0.000 1.163 102 N CA -0.366 52.700 53.050 0.026 0.000 0.864 102 N CB 1.856 40.363 38.487 0.033 0.000 1.247 102 N HN 0.777 nan 8.380 nan 0.000 0.510 103 G N 0.423 109.246 108.800 0.038 0.000 2.422 103 G HA2 -0.253 3.707 3.960 0.000 0.000 0.218 103 G HA3 -0.253 3.707 3.960 0.000 0.000 0.218 103 G C 1.028 175.964 174.900 0.060 0.000 1.140 103 G CA 0.567 45.697 45.100 0.049 0.000 0.775 103 G HN 0.632 nan 8.290 nan 0.000 0.545 104 R N -0.106 120.423 120.500 0.050 0.000 2.427 104 R HA 0.366 4.706 4.340 0.000 0.000 0.262 104 R C 0.486 176.819 176.300 0.055 0.000 0.943 104 R CA -0.052 56.074 56.100 0.044 0.000 1.081 104 R CB 0.109 30.426 30.300 0.029 0.000 1.166 104 R HN 0.144 nan 8.270 nan 0.000 0.534 105 S N 0.445 116.195 115.700 0.084 0.000 2.617 105 S HA 0.234 4.704 4.470 0.000 0.000 0.283 105 S C 0.900 175.588 174.600 0.147 0.000 1.189 105 S CA -0.411 57.851 58.200 0.104 0.000 1.036 105 S CB 1.653 64.921 63.200 0.113 0.000 1.014 105 S HN 0.404 nan 8.310 nan 0.000 0.522 106 S N 3.444 119.210 115.700 0.110 0.000 2.506 106 S HA 0.350 4.821 4.470 0.000 0.000 0.219 106 S C 0.495 175.161 174.600 0.110 0.000 1.031 106 S CA -0.478 57.738 58.200 0.026 0.000 0.911 106 S CB 0.015 63.189 63.200 -0.043 0.000 0.812 106 S HN 0.685 nan 8.310 nan 0.000 0.497 107 R N 0.374 121.016 120.500 0.237 0.000 2.668 107 R HA 0.650 4.990 4.340 0.000 0.000 0.279 107 R C -1.380 175.137 176.300 0.363 0.000 0.976 107 R CA -0.852 55.429 56.100 0.303 0.000 0.978 107 R CB 1.208 31.601 30.300 0.155 0.000 1.133 107 R HN 0.225 nan 8.270 nan 0.000 0.484 108 L N 1.861 123.272 121.223 0.313 0.000 2.289 108 L HA 0.339 4.679 4.340 0.000 0.000 0.285 108 L C -1.023 175.917 176.870 0.117 0.000 1.049 108 L CA -0.374 54.525 54.840 0.097 0.000 0.804 108 L CB 1.682 43.746 42.059 0.008 0.000 1.195 108 L HN 0.299 nan 8.230 nan 0.000 0.428 109 V N 6.063 126.023 119.914 0.077 0.000 2.370 109 V HA 0.448 4.568 4.120 0.000 0.000 0.279 109 V C -0.330 175.806 176.094 0.069 0.000 1.029 109 V CA -0.617 61.727 62.300 0.073 0.000 0.870 109 V CB 1.522 33.374 31.823 0.049 0.000 0.984 109 V HN 0.524 nan 8.190 nan 0.000 0.451 110 V N 5.335 125.290 119.914 0.068 0.000 2.378 110 V HA 0.463 4.583 4.120 0.000 0.000 0.288 110 V C -0.229 175.858 176.094 -0.012 0.000 1.016 110 V CA -0.453 61.862 62.300 0.026 0.000 0.840 110 V CB 1.529 33.324 31.823 -0.047 0.000 0.994 110 V HN 0.954 nan 8.190 nan 0.000 0.431 111 Q N 4.843 124.601 119.800 -0.070 0.000 2.339 111 Q HA 0.498 4.838 4.340 0.000 0.000 0.268 111 Q C -1.702 174.121 176.000 -0.296 0.000 1.027 111 Q CA -0.800 54.893 55.803 -0.184 0.000 0.759 111 Q CB 1.520 30.130 28.738 -0.213 0.000 1.244 111 Q HN 0.529 nan 8.270 nan 0.000 0.464 112 L N 4.626 125.696 121.223 -0.255 0.000 2.265 112 L HA 0.330 4.670 4.340 0.000 0.000 0.288 112 L C -0.080 176.624 176.870 -0.277 0.000 1.058 112 L CA -0.162 54.547 54.840 -0.219 0.000 0.809 112 L CB 0.680 42.654 42.059 -0.140 0.000 1.179 112 L HN 0.670 nan 8.230 nan 0.000 0.429 113 H N 2.685 121.743 119.070 -0.021 0.000 2.690 113 H HA 0.260 4.817 4.556 0.001 0.000 0.289 113 H C -0.223 175.086 175.328 -0.033 0.000 1.089 113 H CA -0.300 55.735 56.048 -0.022 0.000 1.299 113 H CB 1.037 30.789 29.762 -0.016 0.000 1.405 113 H HN 0.601 nan 8.280 nan 0.000 0.463 114 C N 2.750 122.082 119.300 0.053 0.000 2.325 114 C HA 0.282 4.742 4.460 0.000 0.000 0.370 114 C C 1.017 175.990 174.990 -0.028 0.000 1.217 114 C CA -0.983 58.039 59.018 0.007 0.000 2.254 114 C CB 1.134 28.878 27.740 0.007 0.000 2.282 114 C HN 0.690 nan 8.230 nan 0.000 0.564 115 K N 0.037 120.366 120.400 -0.119 0.000 2.344 115 K HA 0.125 4.445 4.320 0.000 0.000 0.260 115 K C -0.226 176.253 176.600 -0.201 0.000 0.988 115 K CA 0.419 56.497 56.287 -0.349 0.000 0.909 115 K CB -0.091 31.989 32.500 -0.700 0.000 0.968 115 K HN 0.583 nan 8.250 nan 0.000 0.505 116 F N -0.249 119.706 119.950 0.008 0.000 3.093 116 F HA -0.236 4.291 4.527 0.000 0.000 0.287 116 F C 1.138 176.943 175.800 0.008 0.000 0.882 116 F CA 1.093 59.096 58.000 0.005 0.000 1.063 116 F CB -2.481 36.521 39.000 0.002 0.000 1.097 116 F HN 0.945 nan 8.300 nan 0.000 0.604 117 G N -1.555 107.310 108.800 0.108 0.000 2.168 117 G HA2 -0.250 3.710 3.960 0.000 0.000 0.263 117 G HA3 -0.250 3.710 3.960 0.000 0.000 0.263 117 G C 0.202 175.155 174.900 0.089 0.000 0.977 117 G CA 0.037 45.189 45.100 0.087 0.000 0.659 117 G HN 0.752 nan 8.290 nan 0.000 0.533 118 V N 0.363 120.337 119.914 0.101 0.000 2.715 118 V HA 0.524 4.644 4.120 0.000 0.000 0.299 118 V C 0.910 177.032 176.094 0.047 0.000 1.054 118 V CA 0.240 62.583 62.300 0.073 0.000 1.077 118 V CB 1.459 33.333 31.823 0.085 0.000 0.972 118 V HN 0.483 nan 8.190 nan 0.000 0.484 119 R N 2.966 123.475 120.500 0.015 0.000 2.621 119 R HA 0.512 4.852 4.340 0.000 0.000 0.284 119 R C -0.990 175.263 176.300 -0.080 0.000 0.998 119 R CA -0.792 55.292 56.100 -0.026 0.000 0.895 119 R CB 1.631 31.935 30.300 0.007 0.000 1.195 119 R HN 0.732 nan 8.270 nan 0.000 0.450 120 K N 2.369 122.690 120.400 -0.133 0.000 2.413 120 K HA 0.350 4.671 4.320 0.000 0.000 0.257 120 K C -1.455 175.008 176.600 -0.229 0.000 0.946 120 K CA -0.414 55.765 56.287 -0.180 0.000 0.823 120 K CB 1.988 34.394 32.500 -0.158 0.000 1.109 120 K HN 0.496 nan 8.250 nan 0.000 0.427 121 T N 3.643 118.040 114.554 -0.261 0.000 2.779 121 T HA 0.325 4.675 4.350 0.000 0.000 0.280 121 T C -1.004 173.509 174.700 -0.312 0.000 0.987 121 T CA -0.604 61.369 62.100 -0.212 0.000 0.966 121 T CB 0.514 69.309 68.868 -0.122 0.000 0.933 121 T HN 0.425 nan 8.240 nan 0.000 0.442 122 H N 3.322 122.342 119.070 -0.084 0.000 2.539 122 H HA 0.321 4.877 4.556 0.000 0.000 0.332 122 H C -0.339 174.979 175.328 -0.016 0.000 1.031 122 H CA -0.725 55.286 56.048 -0.062 0.000 1.206 122 H CB 1.174 30.872 29.762 -0.106 0.000 1.446 122 H HN 0.445 nan 8.280 nan 0.000 0.496 123 N N 4.844 123.608 118.700 0.106 0.000 2.609 123 N HA 0.190 4.930 4.740 0.000 0.000 0.234 123 N C -0.149 175.439 175.510 0.129 0.000 1.001 123 N CA -0.295 52.816 53.050 0.101 0.000 0.926 123 N CB 1.504 40.029 38.487 0.063 0.000 1.130 123 N HN 0.413 nan 8.380 nan 0.000 0.510 124 L N 0.387 121.709 121.223 0.165 0.000 2.357 124 L HA 0.363 4.703 4.340 0.000 0.000 0.273 124 L C 1.095 178.102 176.870 0.227 0.000 1.080 124 L CA -0.464 54.487 54.840 0.186 0.000 0.803 124 L CB 1.216 43.411 42.059 0.227 0.000 1.174 124 L HN 0.266 nan 8.230 nan 0.000 0.443 125 S N 1.537 117.342 115.700 0.175 0.000 2.585 125 S HA 0.748 5.218 4.470 0.000 0.000 0.277 125 S C -0.658 174.065 174.600 0.205 0.000 1.241 125 S CA -0.534 57.746 58.200 0.133 0.000 1.041 125 S CB 0.613 63.826 63.200 0.022 0.000 0.987 125 S HN 0.390 nan 8.310 nan 0.000 0.512 126 F N 0.868 120.814 119.950 -0.006 0.000 2.692 126 F HA 0.705 5.233 4.527 0.000 0.000 0.320 126 F C -1.082 174.698 175.800 -0.034 0.000 1.123 126 F CA -1.155 56.825 58.000 -0.033 0.000 0.961 126 F CB 1.118 40.096 39.000 -0.037 0.000 1.383 126 F HN 0.404 nan 8.300 nan 0.000 0.483 127 Q N 1.139 120.974 119.800 0.058 0.000 2.321 127 Q HA 0.304 4.644 4.340 0.000 0.000 0.270 127 Q C -1.629 174.441 176.000 0.117 0.000 1.032 127 Q CA -1.040 54.744 55.803 -0.032 0.000 0.784 127 Q CB 2.430 31.149 28.738 -0.032 0.000 1.264 127 Q HN 0.501 nan 8.270 nan 0.000 0.448 128 D N 1.787 122.248 120.400 0.102 0.000 2.443 128 D HA 0.168 4.808 4.640 0.000 0.000 0.239 128 D C 0.051 176.409 176.300 0.096 0.000 1.136 128 D CA 0.431 54.523 54.000 0.154 0.000 0.879 128 D CB 0.830 41.701 40.800 0.119 0.000 1.195 128 D HN 0.676 nan 8.370 nan 0.000 0.443 129 C N -0.131 119.233 119.300 0.107 0.000 3.276 129 C HA 0.546 5.006 4.460 0.000 0.000 0.370 129 C C -0.478 174.577 174.990 0.108 0.000 1.624 129 C CA -0.930 58.153 59.018 0.107 0.000 1.179 129 C CB 1.034 28.861 27.740 0.145 0.000 1.909 129 C HN 0.542 nan 8.230 nan 0.000 0.434 130 E N 1.067 121.334 120.200 0.111 0.000 2.248 130 E HA 0.444 4.794 4.350 0.000 0.000 0.272 130 E C -0.240 176.418 176.600 0.095 0.000 1.008 130 E CA -0.089 56.360 56.400 0.081 0.000 0.856 130 E CB 1.676 31.407 29.700 0.052 0.000 1.120 130 E HN 0.725 nan 8.360 nan 0.000 0.397 131 S N 1.996 117.733 115.700 0.063 0.000 2.563 131 S HA -0.057 4.413 4.470 0.000 0.000 0.294 131 S C -0.255 174.349 174.600 0.006 0.000 1.279 131 S CA -0.481 57.750 58.200 0.052 0.000 1.069 131 S CB 0.041 63.258 63.200 0.028 0.000 0.828 131 S HN 0.330 nan 8.310 nan 0.000 0.497 132 L N 5.894 127.102 121.223 -0.026 0.000 2.319 132 L HA 0.429 4.770 4.340 0.000 0.000 0.280 132 L C -0.021 176.829 176.870 -0.033 0.000 1.099 132 L CA 0.781 55.527 54.840 -0.157 0.000 0.828 132 L CB 0.675 42.458 42.059 -0.460 0.000 1.150 132 L HN 0.784 nan 8.230 nan 0.000 0.442 133 Q N 3.553 123.299 119.800 -0.090 0.000 2.528 133 Q HA 0.921 5.261 4.340 0.000 0.000 0.289 133 Q C -1.442 174.362 176.000 -0.327 0.000 1.091 133 Q CA -1.091 54.608 55.803 -0.174 0.000 0.797 133 Q CB 2.234 30.888 28.738 -0.139 0.000 1.466 133 Q HN 0.786 nan 8.270 nan 0.000 0.436 134 A N 0.431 122.961 122.820 -0.484 0.000 2.594 134 A HA 0.737 5.057 4.320 0.000 0.000 0.291 134 A C -1.415 176.064 177.584 -0.175 0.000 1.105 134 A CA -0.541 51.255 52.037 -0.401 0.000 0.694 134 A CB 1.659 20.176 19.000 -0.804 0.000 1.291 134 A HN 0.341 nan 8.150 nan 0.000 0.410 135 V N 1.684 121.566 119.914 -0.053 0.000 2.370 135 V HA 0.744 4.864 4.120 0.000 0.000 0.283 135 V C -0.905 175.261 176.094 0.120 0.000 1.023 135 V CA -0.074 62.190 62.300 -0.060 0.000 0.857 135 V CB 0.012 31.794 31.823 -0.068 0.000 0.985 135 V HN 1.090 nan 8.190 nan 0.000 0.443 136 F N 1.761 121.621 119.950 -0.150 0.000 2.704 136 F HA 0.675 5.202 4.527 0.000 0.000 0.312 136 F C -1.542 174.192 175.800 -0.109 0.000 1.108 136 F CA -1.131 56.802 58.000 -0.110 0.000 1.005 136 F CB 1.534 40.479 39.000 -0.091 0.000 1.277 136 F HN 0.359 nan 8.300 nan 0.000 0.445 137 D N 3.863 124.250 120.400 -0.021 0.000 2.473 137 D HA 0.455 5.096 4.640 0.000 0.000 0.253 137 D C -2.326 173.953 176.300 -0.035 0.000 1.233 137 D CA -2.068 51.865 54.000 -0.111 0.000 0.908 137 D CB 2.782 43.504 40.800 -0.130 0.000 1.170 137 D HN 0.265 nan 8.370 nan 0.000 0.558 138 P HA 0.001 nan 4.420 nan 0.000 0.217 138 P C 1.105 178.246 177.300 -0.265 0.000 1.151 138 P CA 0.805 63.801 63.100 -0.172 0.000 0.828 138 P CB 0.356 31.904 31.700 -0.253 0.000 0.788 139 A N 0.206 122.908 122.820 -0.197 0.000 2.024 139 A HA -0.155 4.165 4.320 0.000 0.000 0.220 139 A C 2.085 179.601 177.584 -0.114 0.000 1.164 139 A CA 2.088 54.033 52.037 -0.152 0.000 0.643 139 A CB -1.370 17.559 19.000 -0.119 0.000 0.806 139 A HN 0.349 nan 8.150 nan 0.000 0.451 140 S N -2.348 113.289 115.700 -0.106 0.000 2.577 140 S HA 0.180 4.650 4.470 0.000 0.000 0.219 140 S C 0.278 174.813 174.600 -0.107 0.000 0.962 140 S CA -0.303 57.840 58.200 -0.096 0.000 0.921 140 S CB -1.038 62.109 63.200 -0.087 0.000 0.789 140 S HN 0.360 nan 8.310 nan 0.000 0.497 141 C N 4.749 123.989 119.300 -0.100 0.000 2.499 141 C HA 0.408 4.868 4.460 0.000 0.000 0.386 141 C C -0.151 174.721 174.990 -0.197 0.000 1.293 141 C CA -1.252 57.691 59.018 -0.124 0.000 1.884 141 C CB 0.970 28.699 27.740 -0.018 0.000 2.509 141 C HN 0.479 nan 8.230 nan 0.000 0.566 142 P HA -0.057 nan 4.420 nan 0.000 0.222 142 P C 0.204 177.180 177.300 -0.540 0.000 1.153 142 P CA 1.526 64.326 63.100 -0.499 0.000 0.798 142 P CB 0.318 31.609 31.700 -0.682 0.000 0.796 146 R N 1.546 122.158 120.500 0.186 0.000 2.533 146 R HA 0.904 5.244 4.340 0.000 0.000 0.288 146 R C -1.657 174.766 176.300 0.205 0.000 1.039 146 R CA -0.295 55.898 56.100 0.155 0.000 0.909 146 R CB 2.316 32.671 30.300 0.092 0.000 1.195 146 R HN 0.821 nan 8.270 nan 0.000 0.438 147 A N 4.783 127.671 122.820 0.114 0.000 2.604 147 A HA 0.606 4.927 4.320 0.000 0.000 0.295 147 A C -2.919 174.653 177.584 -0.019 0.000 1.067 147 A CA -1.541 50.482 52.037 -0.023 0.000 0.683 147 A CB 1.937 20.767 19.000 -0.282 0.000 1.281 147 A HN 0.449 nan 8.150 nan 0.000 0.407 148 P HA 0.274 nan 4.420 nan 0.000 0.268 148 P C 0.951 178.231 177.300 -0.033 0.000 1.204 148 P CA 0.714 63.794 63.100 -0.033 0.000 0.768 148 P CB 1.015 32.687 31.700 -0.047 0.000 0.842 149 A N 4.773 127.583 122.820 -0.016 0.000 1.978 149 A HA -0.248 4.072 4.320 0.000 0.000 0.220 149 A C 2.000 179.556 177.584 -0.045 0.000 1.170 149 A CA 1.393 53.418 52.037 -0.020 0.000 0.636 149 A CB -0.719 18.260 19.000 -0.035 0.000 0.810 149 A HN 0.419 nan 8.150 nan 0.000 0.448 150 R N -0.430 120.038 120.500 -0.053 0.000 2.105 150 R HA -0.106 4.234 4.340 0.000 0.000 0.239 150 R C 2.072 178.338 176.300 -0.056 0.000 1.135 150 R CA 1.496 57.563 56.100 -0.056 0.000 0.967 150 R CB -1.226 29.042 30.300 -0.053 0.000 0.861 150 R HN 0.472 nan 8.270 nan 0.000 0.442 151 V N 1.643 121.515 119.914 -0.070 0.000 2.307 151 V HA -0.186 3.934 4.120 0.000 0.000 0.245 151 V C 2.510 178.563 176.094 -0.070 0.000 1.045 151 V CA 1.466 63.708 62.300 -0.096 0.000 1.024 151 V CB -0.492 31.228 31.823 -0.171 0.000 0.651 151 V HN 0.195 nan 8.190 nan 0.000 0.449 152 L N 0.540 121.742 121.223 -0.034 0.000 2.141 152 L HA -0.052 4.288 4.340 0.000 0.000 0.209 152 L C 2.637 179.547 176.870 0.066 0.000 1.094 152 L CA 1.502 56.385 54.840 0.071 0.000 0.763 152 L CB -1.155 41.019 42.059 0.192 0.000 0.908 152 L HN 0.480 nan 8.230 nan 0.000 0.437 153 G N -0.095 108.701 108.800 -0.005 0.000 2.422 153 G HA2 -0.229 3.731 3.960 0.000 0.000 0.218 153 G HA3 -0.229 3.731 3.960 0.000 0.000 0.218 153 G C 1.440 176.340 174.900 0.001 0.000 1.146 153 G CA 0.512 45.596 45.100 -0.027 0.000 0.769 153 G HN 0.425 nan 8.290 nan 0.000 0.547 154 E N 0.420 120.616 120.200 -0.007 0.000 2.152 154 E HA 0.084 4.434 4.350 0.000 0.000 0.192 154 E C 2.867 179.474 176.600 0.012 0.000 0.983 154 E CA 0.537 56.931 56.400 -0.010 0.000 0.818 154 E CB -0.107 29.576 29.700 -0.027 0.000 0.758 154 E HN 0.409 nan 8.360 nan 0.000 0.467 155 A N 0.857 123.707 122.820 0.050 0.000 1.972 155 A HA -0.108 4.213 4.320 0.000 0.000 0.219 155 A C 2.283 179.976 177.584 0.182 0.000 1.169 155 A CA 0.997 53.099 52.037 0.108 0.000 0.635 155 A CB -0.175 18.922 19.000 0.163 0.000 0.810 155 A HN 0.125 nan 8.150 nan 0.000 0.446 156 V N -0.463 119.579 119.914 0.212 0.000 3.608 156 V HA -0.027 4.093 4.120 0.000 0.000 0.269 156 V C 2.124 178.341 176.094 0.205 0.000 1.245 156 V CA 0.852 63.360 62.300 0.347 0.000 1.138 156 V CB -0.076 31.913 31.823 0.276 0.000 0.841 156 V HN 0.512 nan 8.190 nan 0.000 0.451 157 L N 1.575 122.828 121.223 0.051 0.000 2.079 157 L HA -0.055 4.285 4.340 0.000 0.000 0.210 157 L C 0.074 176.900 176.870 -0.074 0.000 1.081 157 L CA 2.403 57.240 54.840 -0.006 0.000 0.752 157 L CB -1.383 40.660 42.059 -0.028 0.000 0.896 157 L HN 0.304 nan 8.230 nan 0.000 0.433 158 P HA -0.125 nan 4.420 nan 0.000 0.220 158 P C 0.116 177.217 177.300 -0.332 0.000 1.148 158 P CA 0.885 63.786 63.100 -0.332 0.000 0.803 158 P CB -0.063 31.336 31.700 -0.501 0.000 0.782 159 F N -0.426 119.536 119.950 0.020 0.000 2.440 159 F HA 0.196 4.724 4.527 0.000 0.000 0.323 159 F C 1.521 177.335 175.800 0.023 0.000 1.192 159 F CA -0.647 57.367 58.000 0.024 0.000 1.252 159 F CB -0.302 38.710 39.000 0.020 0.000 1.214 159 F HN -0.292 nan 8.300 nan 0.000 0.578 160 S N 1.630 117.474 115.700 0.239 0.000 2.564 160 S HA 0.200 4.670 4.470 0.000 0.000 0.278 160 S C -1.660 173.013 174.600 0.123 0.000 1.333 160 S CA -1.171 57.113 58.200 0.140 0.000 1.048 160 S CB 0.875 64.150 63.200 0.125 0.000 0.900 160 S HN 0.337 nan 8.310 nan 0.000 0.505 161 P HA 0.007 nan 4.420 nan 0.000 0.221 161 P C 0.652 177.989 177.300 0.060 0.000 1.145 161 P CA 1.165 64.303 63.100 0.064 0.000 0.795 161 P CB 0.056 31.782 31.700 0.045 0.000 0.775 162 A N -1.522 121.338 122.820 0.067 0.000 2.275 162 A HA 0.122 4.442 4.320 0.000 0.000 0.212 162 A C 0.691 178.315 177.584 0.067 0.000 1.201 162 A CA -0.235 51.839 52.037 0.062 0.000 0.843 162 A CB -0.874 18.163 19.000 0.062 0.000 0.873 162 A HN 0.121 nan 8.150 nan 0.000 0.492 163 L N 0.231 121.495 121.223 0.068 0.000 2.462 163 L HA 0.399 4.739 4.340 0.000 0.000 0.272 163 L C 1.215 178.073 176.870 -0.021 0.000 1.166 163 L CA 0.503 55.361 54.840 0.030 0.000 0.880 163 L CB 0.598 42.663 42.059 0.009 0.000 1.142 163 L HN 0.216 nan 8.230 nan 0.000 0.473 164 A N 4.410 127.208 122.820 -0.037 0.000 1.850 164 A HA 0.141 4.461 4.320 0.000 0.000 0.212 164 A C 0.757 178.285 177.584 -0.093 0.000 1.208 164 A CA 0.609 52.625 52.037 -0.034 0.000 0.609 164 A CB -0.173 18.828 19.000 0.002 0.000 0.860 164 A HN 0.712 nan 8.150 nan 0.000 0.448 165 E N -0.923 119.189 120.200 -0.145 0.000 2.221 165 E HA 0.573 4.923 4.350 0.000 0.000 0.268 165 E C -1.553 174.834 176.600 -0.355 0.000 0.933 165 E CA -0.450 55.813 56.400 -0.228 0.000 0.809 165 E CB 2.027 31.638 29.700 -0.148 0.000 1.190 165 E HN 0.123 nan 8.360 nan 0.000 0.406 166 V N 0.946 120.528 119.914 -0.554 0.000 2.971 166 V HA 0.433 4.553 4.120 0.000 0.000 0.309 166 V C -1.159 174.539 176.094 -0.660 0.000 1.130 166 V CA -0.368 61.550 62.300 -0.637 0.000 0.964 166 V CB 2.584 33.927 31.823 -0.800 0.000 1.029 166 V HN 0.678 nan 8.190 nan 0.000 0.427 167 T N 6.352 120.658 114.554 -0.413 0.000 2.771 167 T HA 0.581 4.931 4.350 0.000 0.000 0.281 167 T C -0.763 173.819 174.700 -0.196 0.000 0.982 167 T CA -0.091 61.845 62.100 -0.274 0.000 0.978 167 T CB 1.068 69.872 68.868 -0.107 0.000 0.930 167 T HN 0.604 nan 8.240 nan 0.000 0.447 168 L N 3.525 124.662 121.223 -0.143 0.000 2.296 168 L HA 0.848 5.188 4.340 0.000 0.000 0.286 168 L C 0.002 176.824 176.870 -0.081 0.000 1.023 168 L CA 0.173 54.970 54.840 -0.072 0.000 0.812 168 L CB 0.943 42.992 42.059 -0.017 0.000 1.223 168 L HN 0.752 nan 8.230 nan 0.000 0.421 169 G N 4.537 113.310 108.800 -0.045 0.000 2.696 169 G HA2 0.595 4.555 3.960 0.000 0.000 0.295 169 G HA3 0.595 4.555 3.960 0.000 0.000 0.295 169 G C -1.801 173.082 174.900 -0.028 0.000 1.398 169 G CA -0.617 44.466 45.100 -0.027 0.000 0.920 169 G HN 0.421 nan 8.290 nan 0.000 0.492 170 I N 1.323 121.875 120.570 -0.030 0.000 2.353 170 I HA 0.582 4.752 4.170 0.000 0.000 0.293 170 I C 1.060 177.158 176.117 -0.033 0.000 0.992 170 I CA -0.039 61.231 61.300 -0.050 0.000 1.268 170 I CB 1.520 39.476 38.000 -0.074 0.000 1.387 170 I HN 0.607 nan 8.210 nan 0.000 0.478 171 G N 5.494 114.279 108.800 -0.025 0.000 2.795 171 G HA2 0.576 4.536 3.960 0.000 0.000 0.267 171 G HA3 0.576 4.536 3.960 0.000 0.000 0.267 171 G C -0.283 174.609 174.900 -0.013 0.000 1.362 171 G CA -0.875 44.219 45.100 -0.010 0.000 1.048 171 G HN 0.444 nan 8.290 nan 0.000 0.547 172 R N -1.215 119.282 120.500 -0.004 0.000 2.560 172 R HA 0.446 4.786 4.340 0.000 0.000 0.270 172 R C 1.106 177.406 176.300 0.001 0.000 1.074 172 R CA 0.684 56.782 56.100 -0.003 0.000 1.140 172 R CB 0.859 31.160 30.300 0.001 0.000 1.073 172 R HN 1.107 nan 8.270 nan 0.000 0.527 173 G N 1.158 109.959 108.800 0.001 0.000 2.162 173 G HA2 -0.388 3.573 3.960 0.000 0.000 0.260 173 G HA3 -0.388 3.573 3.960 0.000 0.000 0.260 173 G C 0.164 175.068 174.900 0.007 0.000 0.976 173 G CA 0.418 45.523 45.100 0.007 0.000 0.655 173 G HN 0.742 nan 8.290 nan 0.000 0.533 174 R N -1.691 118.805 120.500 -0.007 0.000 3.531 174 R HA -0.153 4.187 4.340 0.000 0.000 0.280 174 R C 0.313 176.605 176.300 -0.013 0.000 1.130 174 R CA 1.192 57.279 56.100 -0.022 0.000 0.757 174 R CB -1.294 28.997 30.300 -0.014 0.000 1.218 174 R HN 0.537 nan 8.270 nan 0.000 0.454 175 R N 0.668 121.168 120.500 -0.001 0.000 2.357 175 R HA 0.377 4.717 4.340 0.000 0.000 0.296 175 R C 0.310 176.612 176.300 0.003 0.000 1.052 175 R CA -0.571 55.546 56.100 0.027 0.000 0.988 175 R CB 1.332 31.653 30.300 0.034 0.000 1.025 175 R HN -0.083 nan 8.270 nan 0.000 0.469 176 V N 4.946 124.883 119.914 0.037 0.000 2.472 176 V HA 0.358 4.478 4.120 0.000 0.000 0.290 176 V C 0.346 176.492 176.094 0.087 0.000 1.037 176 V CA -0.644 61.659 62.300 0.006 0.000 0.908 176 V CB 1.670 33.462 31.823 -0.051 0.000 0.985 176 V HN 0.478 nan 8.190 nan 0.000 0.454 177 I N 5.529 126.134 120.570 0.059 0.000 2.474 177 I HA 0.493 4.663 4.170 0.000 0.000 0.294 177 I C -0.615 175.561 176.117 0.098 0.000 1.005 177 I CA -0.876 60.474 61.300 0.084 0.000 1.113 177 I CB 1.622 39.656 38.000 0.056 0.000 1.289 177 I HN 0.340 nan 8.210 nan 0.000 0.436 178 L N 6.474 127.798 121.223 0.167 0.000 2.349 178 L HA 0.549 4.889 4.340 0.000 0.000 0.278 178 L C -0.230 176.812 176.870 0.287 0.000 0.996 178 L CA -0.314 54.644 54.840 0.197 0.000 0.825 178 L CB 1.360 43.638 42.059 0.366 0.000 1.243 178 L HN 0.599 nan 8.230 nan 0.000 0.412 179 R N 1.741 122.286 120.500 0.074 0.000 2.628 179 R HA 0.645 4.985 4.340 0.000 0.000 0.288 179 R C -0.635 175.612 176.300 -0.088 0.000 0.980 179 R CA -0.467 55.703 56.100 0.117 0.000 0.891 179 R CB 1.751 32.103 30.300 0.087 0.000 1.188 179 R HN 0.757 nan 8.270 nan 0.000 0.450 180 S N 2.789 118.510 115.700 0.036 0.000 2.562 180 S HA 0.109 4.579 4.470 0.000 0.000 0.281 180 S C -0.562 174.002 174.600 -0.059 0.000 1.333 180 S CA -0.418 57.715 58.200 -0.113 0.000 1.052 180 S CB 0.682 63.963 63.200 0.135 0.000 0.884 180 S HN 0.559 nan 8.310 nan 0.000 0.506 181 Y N 2.154 122.234 120.300 -0.366 0.000 2.446 181 Y HA 0.586 5.136 4.550 0.000 0.000 0.345 181 Y C -0.181 175.391 175.900 -0.546 0.000 0.984 181 Y CA -0.678 57.239 58.100 -0.306 0.000 1.058 181 Y CB 1.391 39.697 38.460 -0.257 0.000 1.220 181 Y HN 0.848 nan 8.280 nan 0.000 0.455 182 H N 2.496 121.138 119.070 -0.714 0.000 2.966 182 H HA 0.355 4.911 4.556 0.000 0.000 0.330 182 H C -0.878 174.044 175.328 -0.676 0.000 1.292 182 H CA -0.812 54.950 56.048 -0.478 0.000 1.127 182 H CB 2.199 31.826 29.762 -0.225 0.000 1.863 182 H HN 0.762 nan 8.280 nan 0.000 0.543 183 E N 0.257 120.362 120.200 -0.158 0.000 3.158 183 E HA 0.191 4.541 4.350 0.000 0.000 0.260 183 E C -0.312 176.243 176.600 -0.075 0.000 0.630 183 E CA -0.804 55.520 56.400 -0.128 0.000 1.795 183 E CB 1.231 30.924 29.700 -0.011 0.000 1.938 183 E HN 0.548 nan 8.360 nan 0.000 0.442 187 D N 2.401 122.795 120.400 -0.010 0.000 2.652 187 D HA 0.113 4.753 4.640 0.000 0.000 0.247 187 D C 0.740 177.033 176.300 -0.012 0.000 1.232 187 D CA 1.043 55.037 54.000 -0.010 0.000 0.863 187 D CB -0.039 40.757 40.800 -0.007 0.000 1.023 187 D HN 0.677 nan 8.370 nan 0.000 0.474 188 S N -1.596 114.095 115.700 -0.015 0.000 2.730 188 S HA 0.388 4.858 4.470 0.000 0.000 0.284 188 S C 0.608 175.197 174.600 -0.020 0.000 1.153 188 S CA -0.689 57.502 58.200 -0.015 0.000 0.995 188 S CB 2.034 65.225 63.200 -0.015 0.000 1.058 188 S HN 0.088 nan 8.310 nan 0.000 0.552 189 T N -0.566 113.977 114.554 -0.019 0.000 2.801 189 T HA 0.437 4.787 4.350 0.000 0.000 0.324 189 T C 0.924 175.607 174.700 -0.030 0.000 1.088 189 T CA 0.711 62.798 62.100 -0.022 0.000 0.975 189 T CB -0.605 68.252 68.868 -0.018 0.000 1.316 189 T HN 2.219 nan 8.240 nan 0.000 0.533 190 A N 0.452 123.253 122.820 -0.033 0.000 2.930 190 A HA -0.131 4.190 4.320 0.000 0.000 0.273 190 A C 0.201 177.747 177.584 -0.063 0.000 1.435 190 A CA 1.219 53.229 52.037 -0.044 0.000 0.780 190 A CB -2.534 16.442 19.000 -0.040 0.000 1.034 190 A HN 0.784 nan 8.150 nan 0.000 0.562 191 K N 0.187 120.552 120.400 -0.058 0.000 2.401 191 K HA 0.526 4.847 4.320 0.000 0.000 0.278 191 K C 0.895 177.437 176.600 -0.097 0.000 1.018 191 K CA 0.409 56.654 56.287 -0.071 0.000 0.981 191 K CB 0.766 33.237 32.500 -0.048 0.000 0.933 191 K HN 0.897 nan 8.250 nan 0.000 0.477 195 T N 4.140 118.812 114.554 0.197 0.000 2.863 195 T HA 0.792 5.143 4.350 0.000 0.000 0.285 195 T C -0.612 174.242 174.700 0.256 0.000 1.009 195 T CA -0.097 62.102 62.100 0.166 0.000 0.989 195 T CB 1.933 70.877 68.868 0.126 0.000 1.004 195 T HN 1.111 nan 8.240 nan 0.000 0.455 199 L N 5.085 126.387 121.223 0.131 0.000 2.343 199 L HA 0.721 5.061 4.340 0.000 0.000 0.275 199 L C 1.341 178.308 176.870 0.163 0.000 1.056 199 L CA 0.145 55.078 54.840 0.155 0.000 0.804 199 L CB 1.333 43.543 42.059 0.252 0.000 1.203 199 L HN 0.844 nan 8.230 nan 0.000 0.440 200 G N 0.053 108.929 108.800 0.127 0.000 2.636 200 G HA2 0.035 3.995 3.960 0.000 0.000 0.246 200 G HA3 0.035 3.995 3.960 0.000 0.000 0.246 200 G C 0.510 175.523 174.900 0.188 0.000 1.216 200 G CA -0.252 44.918 45.100 0.116 0.000 0.854 200 G HN 0.858 nan 8.290 nan 0.000 0.572 201 E N -0.152 120.135 120.200 0.145 0.000 2.208 201 E HA -0.118 4.232 4.350 0.000 0.000 0.193 201 E C 1.907 178.622 176.600 0.193 0.000 0.988 201 E CA 1.168 57.669 56.400 0.169 0.000 0.828 201 E CB 0.115 29.867 29.700 0.086 0.000 0.763 201 E HN 0.669 nan 8.360 nan 0.000 0.478 202 E N 0.630 120.904 120.200 0.123 0.000 2.478 202 E HA -0.113 4.238 4.350 0.000 0.000 0.198 202 E C 0.991 177.630 176.600 0.065 0.000 1.046 202 E CA 0.695 57.146 56.400 0.086 0.000 0.870 202 E CB 0.049 29.779 29.700 0.050 0.000 0.818 202 E HN 0.190 nan 8.360 nan 0.000 0.527 203 D N -0.263 120.180 120.400 0.072 0.000 2.347 203 D HA 0.029 4.669 4.640 0.000 0.000 0.213 203 D C -0.513 175.621 176.300 -0.276 0.000 0.985 203 D CA 0.410 54.349 54.000 -0.102 0.000 0.879 203 D CB 0.156 40.854 40.800 -0.169 0.000 0.919 203 D HN 0.157 nan 8.370 nan 0.000 0.526 204 F N 0.659 120.625 119.950 0.027 0.000 2.436 204 F HA 0.241 4.768 4.527 0.000 0.000 0.340 204 F C 1.673 177.486 175.800 0.022 0.000 1.113 204 F CA -0.687 57.330 58.000 0.028 0.000 1.022 204 F CB 1.618 40.636 39.000 0.029 0.000 1.128 204 F HN -0.345 nan 8.300 nan 0.000 0.466 205 Q N 1.089 120.981 119.800 0.153 0.000 2.167 205 Q HA -0.032 4.308 4.340 0.000 0.000 0.202 205 Q C -0.154 175.917 176.000 0.118 0.000 0.970 205 Q CA 1.079 56.943 55.803 0.102 0.000 0.855 205 Q CB 0.216 28.994 28.738 0.068 0.000 0.911 205 Q HN 0.620 nan 8.270 nan 0.000 0.438 206 Q N -0.270 119.625 119.800 0.159 0.000 2.340 206 Q HA 0.576 4.916 4.340 0.000 0.000 0.276 206 Q C -1.874 174.185 176.000 0.098 0.000 1.048 206 Q CA -0.353 55.514 55.803 0.107 0.000 0.832 206 Q CB 2.507 31.288 28.738 0.072 0.000 1.373 206 Q HN 0.086 nan 8.270 nan 0.000 0.409 207 L N 2.410 123.649 121.223 0.027 0.000 2.541 207 L HA 0.396 4.736 4.340 0.000 0.000 0.266 207 L C -1.698 175.146 176.870 -0.044 0.000 0.966 207 L CA -0.024 54.781 54.840 -0.059 0.000 0.871 207 L CB 1.783 43.757 42.059 -0.141 0.000 1.232 207 L HN 0.721 nan 8.230 nan 0.000 0.408 208 Q N 4.493 124.269 119.800 -0.041 0.000 2.932 208 Q HA 0.735 5.075 4.340 0.000 0.000 0.248 208 Q C -1.618 174.370 176.000 -0.019 0.000 0.982 208 Q CA -0.271 55.517 55.803 -0.024 0.000 0.730 208 Q CB 1.521 30.254 28.738 -0.010 0.000 1.249 208 Q HN 0.704 nan 8.270 nan 0.000 0.476 209 A N 2.503 125.290 122.820 -0.054 0.000 2.539 209 A HA 0.581 4.902 4.320 0.000 0.000 0.296 209 A C -1.253 176.244 177.584 -0.146 0.000 1.073 209 A CA -0.786 51.163 52.037 -0.146 0.000 0.700 209 A CB 1.699 20.590 19.000 -0.181 0.000 1.296 209 A HN 0.623 nan 8.150 nan 0.000 0.405 210 Q N 1.288 120.953 119.800 -0.224 0.000 2.288 210 Q HA 0.340 4.680 4.340 0.000 0.000 0.254 210 Q C -0.477 175.447 176.000 -0.127 0.000 0.932 210 Q CA -0.246 55.485 55.803 -0.120 0.000 0.902 210 Q CB 1.068 29.765 28.738 -0.067 0.000 1.203 210 Q HN 0.728 nan 8.270 nan 0.000 0.415 211 E N 0.417 120.574 120.200 -0.071 0.000 2.458 211 E HA 0.038 4.388 4.350 0.000 0.000 0.264 211 E C 0.837 177.408 176.600 -0.049 0.000 1.097 211 E CA 0.634 57.002 56.400 -0.054 0.000 0.973 211 E CB 0.145 29.826 29.700 -0.031 0.000 0.963 211 E HN 0.906 nan 8.360 nan 0.000 0.451 212 G N 0.486 109.266 108.800 -0.033 0.000 2.284 212 G HA2 -0.316 3.644 3.960 0.000 0.000 0.261 212 G HA3 -0.316 3.644 3.960 0.000 0.000 0.261 212 G C 0.400 175.287 174.900 -0.022 0.000 0.997 212 G CA 0.277 45.366 45.100 -0.020 0.000 0.621 212 G HN 0.401 nan 8.290 nan 0.000 0.534 213 V N 1.228 121.107 119.914 -0.058 0.000 2.637 213 V HA 0.576 4.696 4.120 0.000 0.000 0.296 213 V C 0.704 176.812 176.094 0.024 0.000 1.046 213 V CA 0.802 63.069 62.300 -0.056 0.000 1.066 213 V CB 1.196 32.858 31.823 -0.267 0.000 0.968 213 V HN 1.645 nan 8.190 nan 0.000 0.483 214 A N 6.185 129.048 122.820 0.072 0.000 2.577 214 A HA 0.856 5.176 4.320 0.000 0.000 0.297 214 A C -1.042 176.580 177.584 0.064 0.000 1.060 214 A CA -0.538 51.529 52.037 0.050 0.000 0.697 214 A CB 1.516 20.526 19.000 0.017 0.000 1.281 214 A HN 1.057 nan 8.150 nan 0.000 0.402 215 I N -1.562 119.012 120.570 0.008 0.000 2.969 215 I HA 0.902 5.072 4.170 0.000 0.000 0.307 215 I C -0.811 175.296 176.117 -0.017 0.000 1.149 215 I CA -0.660 60.656 61.300 0.026 0.000 1.008 215 I CB 2.552 40.582 38.000 0.050 0.000 1.232 215 I HN 0.389 nan 8.210 nan 0.000 0.435 216 T N 4.636 119.158 114.554 -0.053 0.000 2.824 216 T HA 0.762 5.113 4.350 0.000 0.000 0.282 216 T C -0.847 173.796 174.700 -0.097 0.000 0.993 216 T CA -0.337 61.616 62.100 -0.245 0.000 0.967 216 T CB 1.252 69.829 68.868 -0.485 0.000 0.960 216 T HN 0.581 nan 8.240 nan 0.000 0.441 217 F N -0.712 119.116 119.950 -0.203 0.000 2.754 217 F HA 0.716 5.243 4.527 0.000 0.000 0.320 217 F C -0.380 175.345 175.800 -0.125 0.000 1.156 217 F CA -1.757 56.163 58.000 -0.133 0.000 0.950 217 F CB 0.372 39.339 39.000 -0.056 0.000 1.388 217 F HN 0.536 nan 8.300 nan 0.000 0.485 218 C N 3.107 122.514 119.300 0.178 0.000 2.555 218 C HA 0.321 4.782 4.460 0.000 0.000 0.385 218 C C 1.645 176.723 174.990 0.147 0.000 1.296 218 C CA -0.357 58.710 59.018 0.082 0.000 1.757 218 C CB -1.134 26.663 27.740 0.095 0.000 2.445 218 C HN 0.835 nan 8.230 nan 0.000 0.571 219 L N 5.816 127.038 121.223 -0.001 0.000 2.072 219 L HA 0.024 4.364 4.340 0.000 0.000 0.205 219 L C 2.486 179.417 176.870 0.102 0.000 1.079 219 L CA 1.826 56.703 54.840 0.061 0.000 0.752 219 L CB -0.593 41.416 42.059 -0.083 0.000 0.906 219 L HN 0.740 nan 8.230 nan 0.000 0.436 220 K N -0.411 120.025 120.400 0.059 0.000 2.160 220 K HA -0.209 4.111 4.320 0.000 0.000 0.206 220 K C 1.912 178.564 176.600 0.087 0.000 1.047 220 K CA 1.973 58.297 56.287 0.061 0.000 0.930 220 K CB -0.073 32.459 32.500 0.053 0.000 0.720 220 K HN 0.507 nan 8.250 nan 0.000 0.450 221 E N -0.468 119.803 120.200 0.120 0.000 2.122 221 E HA -0.114 4.236 4.350 0.000 0.000 0.190 221 E C 1.707 178.414 176.600 0.178 0.000 0.977 221 E CA 0.403 56.899 56.400 0.161 0.000 0.820 221 E CB -0.061 29.728 29.700 0.148 0.000 0.770 221 E HN 0.181 nan 8.360 nan 0.000 0.462 222 F N 2.477 122.384 119.950 -0.073 0.000 2.102 222 F HA -0.113 4.415 4.527 0.000 0.000 0.298 222 F C 1.943 177.614 175.800 -0.216 0.000 1.105 222 F CA 1.443 59.273 58.000 -0.283 0.000 1.239 222 F CB -0.171 38.721 39.000 -0.181 0.000 0.991 222 F HN -0.215 nan 8.300 nan 0.000 0.474 223 R N -0.077 120.295 120.500 -0.214 0.000 2.170 223 R HA -0.153 4.187 4.340 0.000 0.000 0.242 223 R C 2.504 178.677 176.300 -0.211 0.000 1.145 223 R CA 0.997 56.927 56.100 -0.283 0.000 0.984 223 R CB -1.136 29.103 30.300 -0.101 0.000 0.869 223 R HN 0.499 nan 8.270 nan 0.000 0.455 224 G N 0.846 109.585 108.800 -0.102 0.000 2.418 224 G HA2 -0.226 3.734 3.960 0.000 0.000 0.217 224 G HA3 -0.226 3.734 3.960 0.000 0.000 0.217 224 G C 1.350 176.135 174.900 -0.192 0.000 1.158 224 G CA 0.148 45.248 45.100 0.000 0.000 0.771 224 G HN 0.180 nan 8.290 nan 0.000 0.545 225 L N -0.119 120.722 121.223 -0.637 0.000 2.131 225 L HA 0.222 4.562 4.340 0.000 0.000 0.206 225 L C 2.777 179.437 176.870 -0.349 0.000 1.087 225 L CA 0.528 54.907 54.840 -0.768 0.000 0.767 225 L CB -0.194 41.135 42.059 -1.216 0.000 0.917 225 L HN 0.207 nan 8.230 nan 0.000 0.441 226 L N -0.338 120.589 121.223 -0.493 0.000 1.989 226 L HA -0.266 4.074 4.340 0.000 0.000 0.211 226 L C 2.887 179.640 176.870 -0.194 0.000 1.071 226 L CA 1.881 56.474 54.840 -0.411 0.000 0.749 226 L CB -0.398 41.294 42.059 -0.612 0.000 0.890 226 L HN 0.439 nan 8.230 nan 0.000 0.431 227 S N -0.239 115.373 115.700 -0.146 0.000 2.365 227 S HA -0.317 4.153 4.470 0.000 0.000 0.225 227 S C 1.938 176.536 174.600 -0.002 0.000 1.039 227 S CA 1.648 59.812 58.200 -0.061 0.000 1.033 227 S CB -1.181 62.006 63.200 -0.023 0.000 0.887 227 S HN 0.420 nan 8.310 nan 0.000 0.447 228 F N 3.053 122.959 119.950 -0.072 0.000 2.102 228 F HA 0.086 4.613 4.527 0.000 0.000 0.298 228 F C 2.579 178.362 175.800 -0.028 0.000 1.105 228 F CA 1.034 59.019 58.000 -0.026 0.000 1.239 228 F CB -0.905 38.126 39.000 0.052 0.000 0.991 228 F HN 0.298 nan 8.300 nan 0.000 0.474 229 A N -0.024 122.809 122.820 0.023 0.000 1.898 229 A HA -0.153 4.167 4.320 0.000 0.000 0.216 229 A C 2.083 179.591 177.584 -0.128 0.000 1.181 229 A CA 1.692 53.694 52.037 -0.058 0.000 0.620 229 A CB -0.831 18.178 19.000 0.015 0.000 0.819 229 A HN 0.546 nan 8.150 nan 0.000 0.442 230 E N 0.399 120.528 120.200 -0.118 0.000 2.023 230 E HA -0.198 4.152 4.350 0.000 0.000 0.196 230 E C 2.451 178.974 176.600 -0.128 0.000 1.003 230 E CA 1.798 58.133 56.400 -0.109 0.000 0.809 230 E CB -0.306 29.334 29.700 -0.099 0.000 0.755 230 E HN 0.778 nan 8.360 nan 0.000 0.449 231 S N 1.332 116.939 115.700 -0.154 0.000 2.365 231 S HA -0.203 4.267 4.470 0.000 0.000 0.225 231 S C 2.202 176.690 174.600 -0.187 0.000 1.039 231 S CA 1.222 59.327 58.200 -0.159 0.000 1.033 231 S CB -0.434 62.666 63.200 -0.167 0.000 0.887 231 S HN 0.298 nan 8.310 nan 0.000 0.447 232 A N 1.468 124.117 122.820 -0.283 0.000 2.239 232 A HA 0.169 4.489 4.320 0.000 0.000 0.209 232 A C 0.964 178.459 177.584 -0.149 0.000 1.171 232 A CA 0.705 52.586 52.037 -0.260 0.000 0.768 232 A CB -1.195 17.549 19.000 -0.426 0.000 0.790 232 A HN 0.754 nan 8.150 nan 0.000 0.478 233 N N -1.022 117.603 118.700 -0.124 0.000 2.642 233 N HA -0.142 4.598 4.740 0.000 0.000 0.269 233 N C -0.701 174.775 175.510 -0.057 0.000 1.073 233 N CA 0.787 53.789 53.050 -0.078 0.000 0.748 233 N CB -1.575 36.874 38.487 -0.063 0.000 0.894 233 N HN 0.496 nan 8.380 nan 0.000 0.548 234 L N 0.491 121.684 121.223 -0.051 0.000 2.301 234 L HA 0.558 4.898 4.340 0.000 0.000 0.264 234 L C 0.494 177.365 176.870 0.001 0.000 1.016 234 L CA -1.170 53.660 54.840 -0.016 0.000 0.821 234 L CB 1.313 43.372 42.059 0.001 0.000 1.346 234 L HN 0.143 nan 8.230 nan 0.000 0.429 235 N N 1.358 120.069 118.700 0.019 0.000 2.509 235 N HA 0.527 5.267 4.740 0.000 0.000 0.287 235 N C -1.092 174.450 175.510 0.052 0.000 1.121 235 N CA -0.304 52.764 53.050 0.030 0.000 0.977 235 N CB 2.169 40.676 38.487 0.034 0.000 1.167 235 N HN 0.373 nan 8.380 nan 0.000 0.476 236 L N 0.476 121.742 121.223 0.071 0.000 2.365 236 L HA 0.457 4.797 4.340 0.000 0.000 0.273 236 L C -0.471 176.467 176.870 0.113 0.000 1.000 236 L CA -0.354 54.551 54.840 0.109 0.000 0.819 236 L CB 1.507 43.663 42.059 0.162 0.000 1.284 236 L HN 0.376 nan 8.230 nan 0.000 0.418 237 S N 4.335 120.093 115.700 0.098 0.000 2.532 237 S HA 0.701 5.171 4.470 0.000 0.000 0.301 237 S C -0.745 173.832 174.600 -0.039 0.000 1.083 237 S CA -0.476 57.745 58.200 0.035 0.000 1.025 237 S CB 1.594 64.832 63.200 0.063 0.000 1.056 237 S HN 0.427 nan 8.310 nan 0.000 0.494 238 I N 3.022 123.472 120.570 -0.200 0.000 2.447 238 I HA 0.357 4.527 4.170 0.000 0.000 0.287 238 I C -0.853 175.071 176.117 -0.322 0.000 1.023 238 I CA -0.524 60.544 61.300 -0.387 0.000 1.083 238 I CB 1.441 39.165 38.000 -0.461 0.000 1.245 238 I HN 0.489 nan 8.210 nan 0.000 0.434 239 H N 7.010 126.012 119.070 -0.113 0.000 2.539 239 H HA 0.521 5.077 4.556 0.000 0.000 0.332 239 H C -1.063 174.313 175.328 0.081 0.000 1.031 239 H CA -0.295 55.764 56.048 0.019 0.000 1.206 239 H CB 1.860 31.613 29.762 -0.015 0.000 1.446 239 H HN 0.474 nan 8.280 nan 0.000 0.496 240 F N 0.298 120.209 119.950 -0.065 0.000 2.675 240 F HA 0.468 4.995 4.527 0.000 0.000 0.324 240 F C -0.255 175.547 175.800 0.003 0.000 1.106 240 F CA -1.103 56.861 58.000 -0.061 0.000 0.970 240 F CB 1.027 39.962 39.000 -0.108 0.000 1.385 240 F HN 0.263 nan 8.300 nan 0.000 0.489 241 D N -0.031 120.404 120.400 0.059 0.000 3.361 241 D HA 0.646 5.286 4.640 0.000 0.000 0.202 241 D C -0.701 175.664 176.300 0.108 0.000 1.208 241 D CA 0.486 54.448 54.000 -0.062 0.000 1.397 241 D CB 1.395 42.171 40.800 -0.039 0.000 0.948 241 D HN 0.829 nan 8.370 nan 0.000 0.167 242 A N 0.085 122.966 122.820 0.103 0.000 2.435 242 A HA 0.708 5.029 4.320 0.000 0.000 0.296 242 A C -2.653 174.997 177.584 0.111 0.000 1.147 242 A CA -1.197 50.914 52.037 0.124 0.000 0.775 242 A CB 1.128 20.171 19.000 0.071 0.000 1.340 242 A HN 0.113 nan 8.150 nan 0.000 0.427 243 P HA 0.276 nan 4.420 nan 0.000 0.265 243 P C 1.035 178.365 177.300 0.049 0.000 1.187 243 P CA 2.242 65.381 63.100 0.065 0.000 0.766 243 P CB 0.588 32.315 31.700 0.045 0.000 0.820 244 G N 1.559 110.383 108.800 0.041 0.000 2.317 244 G HA2 -0.190 3.770 3.960 0.000 0.000 0.227 244 G HA3 -0.190 3.770 3.960 0.000 0.000 0.227 244 G C 0.267 175.187 174.900 0.034 0.000 1.042 244 G CA -0.423 44.695 45.100 0.031 0.000 0.623 244 G HN 0.518 nan 8.290 nan 0.000 0.509 245 R N 1.642 122.169 120.500 0.044 0.000 2.532 245 R HA 0.516 4.856 4.340 0.000 0.000 0.272 245 R C -2.227 174.104 176.300 0.051 0.000 1.032 245 R CA -1.898 54.227 56.100 0.041 0.000 1.089 245 R CB 0.620 30.941 30.300 0.036 0.000 1.098 245 R HN 0.291 nan 8.270 nan 0.000 0.526 246 P HA 0.153 nan 4.420 nan 0.000 0.272 246 P C -1.059 176.256 177.300 0.024 0.000 1.230 246 P CA -0.315 62.807 63.100 0.035 0.000 0.788 246 P CB 0.735 32.452 31.700 0.028 0.000 0.949 247 A N 2.582 125.384 122.820 -0.029 0.000 2.318 247 A HA 0.638 4.959 4.320 0.000 0.000 0.324 247 A C -0.153 177.285 177.584 -0.243 0.000 1.170 247 A CA -0.864 51.059 52.037 -0.191 0.000 0.810 247 A CB 0.258 19.011 19.000 -0.412 0.000 1.198 247 A HN 0.447 nan 8.150 nan 0.000 0.484 248 I N 2.394 122.786 120.570 -0.297 0.000 2.355 248 I HA 0.330 4.500 4.170 0.000 0.000 0.288 248 I C -1.269 174.680 176.117 -0.280 0.000 0.999 248 I CA -0.113 61.095 61.300 -0.152 0.000 1.163 248 I CB 1.015 39.045 38.000 0.051 0.000 1.316 248 I HN 0.533 nan 8.210 nan 0.000 0.454 249 F N 4.051 123.995 119.950 -0.010 0.000 2.415 249 F HA 0.519 5.046 4.527 0.000 0.000 0.348 249 F C 0.526 176.328 175.800 0.003 0.000 1.119 249 F CA -0.447 57.552 58.000 -0.003 0.000 1.069 249 F CB 1.771 40.768 39.000 -0.006 0.000 1.124 249 F HN 0.282 nan 8.300 nan 0.000 0.472 250 T N 4.792 119.417 114.554 0.119 0.000 2.900 250 T HA 0.780 5.130 4.350 0.000 0.000 0.295 250 T C -0.695 173.987 174.700 -0.030 0.000 1.044 250 T CA -0.645 61.418 62.100 -0.062 0.000 0.995 250 T CB 1.910 70.739 68.868 -0.064 0.000 1.072 250 T HN 0.526 nan 8.240 nan 0.000 0.473 251 I N -0.943 119.566 120.570 -0.101 0.000 2.802 251 I HA 0.816 4.986 4.170 0.000 0.000 0.298 251 I C -1.291 174.820 176.117 -0.009 0.000 1.176 251 I CA -1.055 60.248 61.300 0.005 0.000 1.025 251 I CB 2.555 40.616 38.000 0.101 0.000 1.243 251 I HN 0.456 nan 8.210 nan 0.000 0.424 252 K N 3.328 123.752 120.400 0.040 0.000 2.615 252 K HA 0.352 4.672 4.320 0.000 0.000 0.249 252 K C -1.725 174.917 176.600 0.069 0.000 0.977 252 K CA -0.417 55.899 56.287 0.048 0.000 0.833 252 K CB 1.684 34.208 32.500 0.039 0.000 1.208 252 K HN 0.776 nan 8.250 nan 0.000 0.443 253 D N 0.510 120.964 120.400 0.090 0.000 2.549 253 D HA 0.149 4.789 4.640 0.000 0.000 0.270 253 D C 0.595 176.945 176.300 0.083 0.000 1.181 253 D CA -0.207 53.847 54.000 0.091 0.000 1.070 253 D CB 2.208 43.083 40.800 0.126 0.000 1.154 253 D HN 0.421 nan 8.370 nan 0.000 0.602 254 S N -0.641 115.109 115.700 0.083 0.000 2.461 254 S HA 0.061 4.531 4.470 0.000 0.000 0.228 254 S C 1.531 176.189 174.600 0.096 0.000 1.005 254 S CA 0.620 58.867 58.200 0.078 0.000 0.942 254 S CB -0.027 63.213 63.200 0.066 0.000 0.776 254 S HN 0.402 nan 8.310 nan 0.000 0.514 255 L N 1.012 122.313 121.223 0.131 0.000 2.858 255 L HA 0.450 4.790 4.340 0.000 0.000 0.251 255 L C -0.723 176.223 176.870 0.127 0.000 1.149 255 L CA -0.307 54.636 54.840 0.172 0.000 0.955 255 L CB 0.650 42.879 42.059 0.283 0.000 1.289 255 L HN 0.319 nan 8.230 nan 0.000 0.542 256 L N -4.652 116.618 121.223 0.078 0.000 2.622 256 L HA 0.708 5.048 4.340 0.000 0.000 0.258 256 L C -1.759 175.111 176.870 -0.000 0.000 0.996 256 L CA -0.693 54.122 54.840 -0.042 0.000 0.858 256 L CB 1.761 43.740 42.059 -0.133 0.000 1.449 256 L HN -0.236 nan 8.230 nan 0.000 0.411 257 D N 0.578 120.947 120.400 -0.053 0.000 2.575 257 D HA 0.767 5.407 4.640 0.000 0.000 0.236 257 D C -0.839 175.434 176.300 -0.045 0.000 1.075 257 D CA -0.232 53.770 54.000 0.004 0.000 0.860 257 D CB 2.538 43.397 40.800 0.099 0.000 1.475 257 D HN 1.053 nan 8.370 nan 0.000 0.474 258 G N 0.651 109.351 108.800 -0.167 0.000 2.731 258 G HA2 0.561 4.521 3.960 0.000 0.000 0.298 258 G HA3 0.561 4.521 3.960 0.000 0.000 0.298 258 G C -1.652 172.983 174.900 -0.443 0.000 1.424 258 G CA -0.478 44.393 45.100 -0.382 0.000 1.029 258 G HN 0.383 nan 8.290 nan 0.000 0.518 259 H N 0.323 119.272 119.070 -0.202 0.000 2.759 259 H HA 0.557 5.114 4.556 0.000 0.000 0.354 259 H C -1.498 173.850 175.328 0.034 0.000 1.074 259 H CA -0.636 55.405 56.048 -0.012 0.000 1.226 259 H CB 1.968 31.747 29.762 0.028 0.000 1.648 259 H HN 0.357 nan 8.280 nan 0.000 0.529 260 F N 2.209 122.118 119.950 -0.068 0.000 2.460 260 F HA 0.394 4.921 4.527 0.000 0.000 0.341 260 F C -0.509 175.305 175.800 0.024 0.000 1.130 260 F CA -0.899 57.053 58.000 -0.079 0.000 0.962 260 F CB 1.559 40.514 39.000 -0.076 0.000 1.171 260 F HN 0.253 nan 8.300 nan 0.000 0.436 261 V N 6.126 126.043 119.914 0.005 0.000 2.311 261 V HA 0.417 4.537 4.120 0.000 0.000 0.275 261 V C -0.086 176.023 176.094 0.024 0.000 1.022 261 V CA -0.569 61.679 62.300 -0.085 0.000 0.830 261 V CB 0.951 32.511 31.823 -0.439 0.000 1.012 261 V HN 0.500 nan 8.190 nan 0.000 0.452 262 L N 3.828 125.122 121.223 0.119 0.000 2.331 262 L HA 0.849 5.189 4.340 0.000 0.000 0.275 262 L C 0.627 177.545 176.870 0.080 0.000 1.022 262 L CA -0.601 54.304 54.840 0.109 0.000 0.812 262 L CB 1.765 43.912 42.059 0.146 0.000 1.257 262 L HN 0.647 nan 8.230 nan 0.000 0.435 263 A N 1.057 123.921 122.820 0.073 0.000 2.287 263 A HA 0.686 5.006 4.320 0.000 0.000 0.273 263 A C 0.049 177.683 177.584 0.083 0.000 1.091 263 A CA -0.170 51.903 52.037 0.060 0.000 0.817 263 A CB 0.666 19.692 19.000 0.043 0.000 1.069 263 A HN 0.742 nan 8.150 nan 0.000 0.492 264 T N -0.601 113.990 114.554 0.061 0.000 2.893 264 T HA 0.603 4.953 4.350 0.000 0.000 0.293 264 T C -0.250 174.455 174.700 0.009 0.000 1.027 264 T CA -0.733 61.402 62.100 0.058 0.000 0.988 264 T CB 0.526 69.440 68.868 0.076 0.000 1.043 264 T HN 0.510 nan 8.240 nan 0.000 0.461 265 L N 2.989 124.184 121.223 -0.047 0.000 2.499 265 L HA 0.310 4.650 4.340 0.000 0.000 0.281 265 L C 1.494 178.353 176.870 -0.018 0.000 1.234 265 L CA -0.543 54.262 54.840 -0.058 0.000 0.839 265 L CB 0.299 42.268 42.059 -0.151 0.000 1.104 265 L HN 1.026 nan 8.230 nan 0.000 0.500 266 S N 0.000 115.701 115.700 0.001 0.000 2.498 266 S HA 0.000 4.470 4.470 0.000 0.000 0.327 266 S CA 0.000 58.209 58.200 0.016 0.000 1.107 266 S CB 0.000 63.211 63.200 0.019 0.000 0.593 266 S HN 0.000 nan 8.310 nan 0.000 0.517