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 3h4p_1_f DATA FIRST_RESID 7 DATA SEQUENCE TTTVGLICDD AVILATDKRA SLGNLVADKE AKKLYKIDDY IAMTIAGSVG DATA SEQUENCE DAQAIVRLLI AEAKLYKMRT GRNIPPLACA TLLSNILHSS RMFPFLTQII DATA SEQUENCE IGGYDLLEGA KLFSLDPLGG MNEEKTFTAT GSGSPIAYGV LEAGYDRDMS DATA SEQUENCE VEEGIKLALN ALKSAMERDT FSGNGISLAV ITKDGVKIFE DEEIEKILDS DATA SEQUENCE MK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.754 174.700 0.090 0.000 1.109 7 T CA 0.000 62.163 62.100 0.105 0.000 1.349 7 T CB 0.000 68.947 68.868 0.132 0.000 0.612 8 T N 1.870 116.472 114.554 0.080 0.000 4.209 8 T HA 0.486 4.836 4.350 0.000 0.000 0.319 8 T C -0.433 174.314 174.700 0.079 0.000 0.730 8 T CA -0.082 62.064 62.100 0.076 0.000 0.949 8 T CB 0.359 69.271 68.868 0.074 0.000 1.110 8 T HN 0.560 nan 8.240 nan 0.000 0.470 9 T N 1.085 115.690 114.554 0.086 0.000 2.945 9 T HA 0.906 5.256 4.350 0.000 0.000 0.286 9 T C 0.061 174.825 174.700 0.107 0.000 1.025 9 T CA -0.727 61.427 62.100 0.089 0.000 1.039 9 T CB 1.689 70.609 68.868 0.086 0.000 1.068 9 T HN 0.960 nan 8.240 nan 0.000 0.497 10 V N -1.957 118.015 119.914 0.096 0.000 3.049 10 V HA 1.008 5.128 4.120 0.000 0.000 0.309 10 V C -0.041 176.104 176.094 0.085 0.000 1.148 10 V CA -0.828 61.534 62.300 0.103 0.000 0.990 10 V CB 1.520 33.394 31.823 0.086 0.000 1.039 10 V HN 1.464 nan 8.190 nan 0.000 0.430 11 G N 2.118 110.970 108.800 0.087 0.000 2.733 11 G HA2 0.831 4.791 3.960 0.000 0.000 0.297 11 G HA3 0.831 4.791 3.960 0.000 0.000 0.297 11 G C -1.452 173.492 174.900 0.073 0.000 1.422 11 G CA -0.470 44.671 45.100 0.069 0.000 0.942 11 G HN 1.831 nan 8.290 nan 0.000 0.510 12 L N -0.835 120.433 121.223 0.075 0.000 2.672 12 L HA 0.681 5.021 4.340 0.000 0.000 0.256 12 L C -1.537 175.406 176.870 0.120 0.000 0.946 12 L CA -1.261 53.641 54.840 0.104 0.000 0.889 12 L CB 1.709 43.855 42.059 0.145 0.000 1.441 12 L HN 0.444 nan 8.230 nan 0.000 0.418 13 I N 1.477 122.131 120.570 0.139 0.000 2.353 13 I HA 0.456 4.626 4.170 0.000 0.000 0.293 13 I C -0.665 175.563 176.117 0.185 0.000 0.992 13 I CA -0.393 60.983 61.300 0.126 0.000 1.268 13 I CB 1.706 39.746 38.000 0.067 0.000 1.387 13 I HN 0.574 nan 8.210 nan 0.000 0.478 14 C N 5.580 124.953 119.300 0.122 0.000 2.455 14 C HA 0.315 4.775 4.460 0.000 0.000 0.321 14 C C 0.349 175.371 174.990 0.053 0.000 1.102 14 C CA -0.455 58.611 59.018 0.080 0.000 1.413 14 C CB -0.449 27.327 27.740 0.060 0.000 1.952 14 C HN 1.011 nan 8.230 nan 0.000 0.428 15 D N 2.024 122.449 120.400 0.042 0.000 4.207 15 D HA -0.247 4.393 4.640 0.000 0.000 0.160 15 D C 0.789 177.130 176.300 0.069 0.000 0.724 15 D CA 2.414 56.437 54.000 0.039 0.000 1.104 15 D CB -0.615 40.197 40.800 0.020 0.000 0.509 15 D HN 0.604 nan 8.370 nan 0.000 0.475 16 D N 0.640 121.081 120.400 0.067 0.000 2.077 16 D HA 0.282 4.922 4.640 0.000 0.000 0.193 16 D C 1.016 177.421 176.300 0.174 0.000 0.989 16 D CA 2.218 56.277 54.000 0.100 0.000 0.831 16 D CB -0.219 40.603 40.800 0.038 0.000 0.979 16 D HN 0.502 nan 8.370 nan 0.000 0.449 17 A N -0.471 122.421 122.820 0.120 0.000 3.540 17 A HA 0.712 5.032 4.320 0.000 0.000 0.180 17 A C -0.975 176.677 177.584 0.113 0.000 1.231 17 A CA -0.510 51.616 52.037 0.148 0.000 0.873 17 A CB 0.904 19.940 19.000 0.060 0.000 1.548 17 A HN -0.028 nan 8.150 nan 0.000 0.570 18 V N -0.124 119.844 119.914 0.090 0.000 2.841 18 V HA 0.506 4.626 4.120 0.000 0.000 0.310 18 V C -1.174 174.951 176.094 0.052 0.000 1.090 18 V CA -0.193 62.147 62.300 0.067 0.000 0.930 18 V CB 1.432 33.285 31.823 0.051 0.000 1.014 18 V HN 0.630 nan 8.190 nan 0.000 0.425 19 I N 4.096 124.702 120.570 0.060 0.000 2.607 19 I HA 0.647 4.817 4.170 0.000 0.000 0.305 19 I C -0.473 175.674 176.117 0.049 0.000 0.995 19 I CA -0.356 60.979 61.300 0.057 0.000 1.148 19 I CB 1.674 39.724 38.000 0.083 0.000 1.323 19 I HN 0.354 nan 8.210 nan 0.000 0.461 20 L N 4.029 125.274 121.223 0.036 0.000 2.393 20 L HA 0.966 5.306 4.340 0.000 0.000 0.260 20 L C -0.718 176.180 176.870 0.045 0.000 1.002 20 L CA -0.749 54.114 54.840 0.038 0.000 0.818 20 L CB 2.099 44.170 42.059 0.019 0.000 1.369 20 L HN 0.764 nan 8.230 nan 0.000 0.412 21 A N 0.514 123.367 122.820 0.054 0.000 2.604 21 A HA 0.841 5.161 4.320 0.000 0.000 0.295 21 A C -0.535 177.082 177.584 0.055 0.000 1.067 21 A CA -0.039 52.034 52.037 0.059 0.000 0.683 21 A CB 2.020 21.064 19.000 0.072 0.000 1.281 21 A HN 0.746 nan 8.150 nan 0.000 0.407 22 T N -1.669 112.914 114.554 0.048 0.000 2.555 22 T HA 0.819 5.169 4.350 0.000 0.000 0.234 22 T C -1.323 173.406 174.700 0.049 0.000 0.837 22 T CA 0.347 62.477 62.100 0.049 0.000 1.163 22 T CB 1.422 70.313 68.868 0.038 0.000 1.556 22 T HN 1.169 nan 8.240 nan 0.000 0.520 23 D N -0.281 120.146 120.400 0.047 0.000 2.764 23 D HA 0.154 4.794 4.640 0.000 0.000 0.227 23 D C -0.888 175.434 176.300 0.037 0.000 1.347 23 D CA -0.689 53.337 54.000 0.043 0.000 0.953 23 D CB 1.416 42.246 40.800 0.051 0.000 1.476 23 D HN 0.613 nan 8.370 nan 0.000 0.585 24 K N 2.152 122.568 120.400 0.026 0.000 3.358 24 K HA 0.046 4.366 4.320 0.000 0.000 0.297 24 K C 0.464 177.077 176.600 0.021 0.000 1.064 24 K CA 0.062 56.361 56.287 0.020 0.000 1.144 24 K CB 0.023 32.530 32.500 0.011 0.000 1.289 24 K HN 0.231 nan 8.250 nan 0.000 0.372 25 R N 0.862 121.380 120.500 0.029 0.000 2.494 25 R HA 0.466 4.806 4.340 0.000 0.000 0.305 25 R C -1.423 174.893 176.300 0.027 0.000 0.959 25 R CA -0.372 55.740 56.100 0.020 0.000 0.864 25 R CB 1.444 31.753 30.300 0.016 0.000 1.159 25 R HN 0.202 nan 8.270 nan 0.000 0.446 26 A N 2.136 124.961 122.820 0.008 0.000 2.350 26 A HA 0.554 4.874 4.320 0.000 0.000 0.324 26 A C -1.069 176.491 177.584 -0.039 0.000 1.118 26 A CA -0.744 51.300 52.037 0.011 0.000 0.783 26 A CB 1.662 20.674 19.000 0.018 0.000 1.236 26 A HN 0.731 nan 8.150 nan 0.000 0.457 27 S N 1.727 117.397 115.700 -0.050 0.000 2.664 27 S HA 0.398 4.868 4.470 0.000 0.000 0.262 27 S C -0.749 173.771 174.600 -0.133 0.000 1.229 27 S CA -0.414 57.670 58.200 -0.193 0.000 1.151 27 S CB 0.808 63.765 63.200 -0.405 0.000 1.054 27 S HN 0.900 nan 8.310 nan 0.000 0.483 28 L N 4.464 125.620 121.223 -0.111 0.000 2.384 28 L HA 0.554 4.894 4.340 0.000 0.000 0.258 28 L C 1.052 177.888 176.870 -0.056 0.000 1.266 28 L CA 1.342 56.152 54.840 -0.050 0.000 1.162 28 L CB -1.260 40.779 42.059 -0.035 0.000 1.375 28 L HN 1.072 nan 8.230 nan 0.000 0.420 29 G N 4.020 112.809 108.800 -0.018 0.000 2.622 29 G HA2 -0.535 3.425 3.960 0.000 0.000 0.307 29 G HA3 -0.535 3.425 3.960 0.000 0.000 0.307 29 G C 0.923 175.765 174.900 -0.096 0.000 1.226 29 G CA 0.742 45.856 45.100 0.024 0.000 0.997 29 G HN 0.840 nan 8.290 nan 0.000 0.551 30 N N -0.039 118.637 118.700 -0.040 0.000 2.244 30 N HA 0.060 4.800 4.740 0.000 0.000 0.183 30 N C 1.147 176.596 175.510 -0.103 0.000 1.016 30 N CA 1.753 54.767 53.050 -0.060 0.000 0.866 30 N CB -0.142 38.337 38.487 -0.012 0.000 0.980 30 N HN 0.966 nan 8.380 nan 0.000 0.430 31 L N 1.229 122.398 121.223 -0.090 0.000 2.326 31 L HA 0.395 4.735 4.340 0.000 0.000 0.278 31 L C -0.794 176.006 176.870 -0.117 0.000 1.092 31 L CA -0.728 54.062 54.840 -0.083 0.000 0.810 31 L CB 1.290 43.318 42.059 -0.050 0.000 1.153 31 L HN -0.105 nan 8.230 nan 0.000 0.439 32 V N 6.173 126.026 119.914 -0.102 0.000 2.427 32 V HA 0.446 4.566 4.120 0.000 0.000 0.268 32 V C 1.062 177.119 176.094 -0.062 0.000 1.046 32 V CA 0.398 62.639 62.300 -0.099 0.000 0.970 32 V CB 0.079 31.852 31.823 -0.083 0.000 1.001 32 V HN 1.036 nan 8.190 nan 0.000 0.476 33 A N 3.186 125.973 122.820 -0.055 0.000 2.140 33 A HA 0.227 4.547 4.320 0.000 0.000 0.209 33 A C 0.732 178.305 177.584 -0.017 0.000 1.181 33 A CA 0.276 52.294 52.037 -0.031 0.000 0.824 33 A CB 0.233 19.218 19.000 -0.026 0.000 0.879 33 A HN 0.723 nan 8.150 nan 0.000 0.480 34 D N -0.400 119.990 120.400 -0.016 0.000 2.575 34 D HA 0.152 4.792 4.640 0.000 0.000 0.250 34 D C -0.131 176.166 176.300 -0.005 0.000 1.279 34 D CA -0.279 53.718 54.000 -0.004 0.000 0.925 34 D CB 1.304 42.109 40.800 0.009 0.000 1.261 34 D HN 0.135 nan 8.370 nan 0.000 0.567 35 K N 2.214 122.611 120.400 -0.004 0.000 2.525 35 K HA -0.004 4.316 4.320 0.000 0.000 0.192 35 K C -0.459 176.142 176.600 0.002 0.000 1.029 35 K CA 0.753 57.038 56.287 -0.003 0.000 1.029 35 K CB 0.403 32.900 32.500 -0.004 0.000 0.814 35 K HN 0.471 nan 8.250 nan 0.000 0.503 36 E N -0.053 120.150 120.200 0.006 0.000 2.647 36 E HA 0.185 4.535 4.350 0.000 0.000 0.387 36 E C -1.964 174.645 176.600 0.014 0.000 0.996 36 E CA -0.259 56.146 56.400 0.008 0.000 0.735 36 E CB 1.505 31.208 29.700 0.005 0.000 1.559 36 E HN 0.237 nan 8.360 nan 0.000 0.385 37 A N 3.180 126.012 122.820 0.020 0.000 2.318 37 A HA 0.491 4.811 4.320 0.000 0.000 0.317 37 A C -0.285 177.316 177.584 0.029 0.000 1.159 37 A CA -0.646 51.412 52.037 0.035 0.000 0.799 37 A CB 1.032 20.061 19.000 0.049 0.000 1.194 37 A HN 0.348 nan 8.150 nan 0.000 0.479 38 K N 1.525 121.936 120.400 0.019 0.000 2.451 38 K HA 0.147 4.467 4.320 0.000 0.000 0.280 38 K C 0.207 176.811 176.600 0.007 0.000 1.020 38 K CA 0.382 56.622 56.287 -0.078 0.000 1.008 38 K CB 0.417 32.791 32.500 -0.210 0.000 0.917 38 K HN 0.720 nan 8.250 nan 0.000 0.478 39 K N 2.710 123.080 120.400 -0.050 0.000 2.477 39 K HA 0.116 4.436 4.320 0.000 0.000 0.208 39 K C -0.801 175.836 176.600 0.061 0.000 1.117 39 K CA -0.270 56.079 56.287 0.102 0.000 1.039 39 K CB 0.580 33.131 32.500 0.085 0.000 0.937 39 K HN 0.249 nan 8.250 nan 0.000 0.570 40 L N 1.244 122.335 121.223 -0.220 0.000 2.343 40 L HA 0.428 4.768 4.340 0.000 0.000 0.278 40 L C -1.701 174.919 176.870 -0.417 0.000 0.996 40 L CA -0.647 54.089 54.840 -0.173 0.000 0.831 40 L CB 0.639 42.620 42.059 -0.131 0.000 1.232 40 L HN -0.036 nan 8.230 nan 0.000 0.413 41 Y N 3.504 123.809 120.300 0.007 0.000 2.391 41 Y HA 0.463 5.013 4.550 0.000 0.000 0.341 41 Y C -0.145 175.756 175.900 0.001 0.000 0.965 41 Y CA -0.731 57.372 58.100 0.006 0.000 1.067 41 Y CB 1.888 40.357 38.460 0.014 0.000 1.199 41 Y HN 0.467 nan 8.280 nan 0.000 0.450 42 K N 4.334 124.803 120.400 0.115 0.000 2.227 42 K HA 0.306 4.626 4.320 0.000 0.000 0.280 42 K C 0.452 177.110 176.600 0.097 0.000 1.041 42 K CA -0.364 55.967 56.287 0.073 0.000 0.905 42 K CB 0.524 33.038 32.500 0.023 0.000 1.068 42 K HN 0.806 nan 8.250 nan 0.000 0.470 43 I N -0.074 120.543 120.570 0.080 0.000 3.616 43 I HA 0.316 4.486 4.170 0.000 0.000 0.296 43 I C -0.156 175.995 176.117 0.056 0.000 1.226 43 I CA 0.468 61.806 61.300 0.064 0.000 1.394 43 I CB -0.531 37.497 38.000 0.047 0.000 1.171 43 I HN 0.640 nan 8.210 nan 0.000 0.442 44 D N 0.527 120.967 120.400 0.066 0.000 2.602 44 D HA 0.201 4.841 4.640 0.000 0.000 0.236 44 D C 0.104 176.480 176.300 0.127 0.000 1.209 44 D CA -0.358 53.693 54.000 0.085 0.000 0.831 44 D CB 1.779 42.620 40.800 0.068 0.000 1.478 44 D HN -0.080 nan 8.370 nan 0.000 0.438 45 D N 0.874 121.382 120.400 0.180 0.000 2.315 45 D HA -0.175 4.465 4.640 0.000 0.000 0.211 45 D C 0.652 177.088 176.300 0.227 0.000 0.977 45 D CA 1.309 55.439 54.000 0.217 0.000 0.894 45 D CB 0.012 40.996 40.800 0.306 0.000 0.910 45 D HN 0.511 nan 8.370 nan 0.000 0.490 46 Y N -0.642 119.679 120.300 0.034 0.000 2.557 46 Y HA 0.274 4.824 4.550 0.000 0.000 0.247 46 Y C 0.215 176.155 175.900 0.066 0.000 1.164 46 Y CA -0.582 57.554 58.100 0.060 0.000 1.218 46 Y CB 0.794 39.302 38.460 0.079 0.000 1.210 46 Y HN -0.203 nan 8.280 nan 0.000 0.529 47 I N -0.296 120.366 120.570 0.154 0.000 2.802 47 I HA 0.728 4.898 4.170 0.000 0.000 0.298 47 I C -0.693 175.466 176.117 0.070 0.000 1.176 47 I CA -1.132 60.231 61.300 0.106 0.000 1.025 47 I CB 2.192 40.249 38.000 0.096 0.000 1.243 47 I HN -0.157 nan 8.210 nan 0.000 0.424 48 A N 5.494 128.351 122.820 0.063 0.000 2.574 48 A HA 0.990 5.310 4.320 0.000 0.000 0.297 48 A C -0.933 176.693 177.584 0.069 0.000 1.062 48 A CA -0.622 51.447 52.037 0.054 0.000 0.686 48 A CB 1.957 20.965 19.000 0.014 0.000 1.285 48 A HN 0.824 nan 8.150 nan 0.000 0.403 49 M N 0.174 119.829 119.600 0.092 0.000 2.658 49 M HA 0.890 5.370 4.480 0.000 0.000 0.295 49 M C -0.578 175.800 176.300 0.129 0.000 1.248 49 M CA -0.339 55.023 55.300 0.103 0.000 0.843 49 M CB 2.364 35.023 32.600 0.097 0.000 1.749 49 M HN 0.954 nan 8.290 nan 0.000 0.464 50 T N 1.014 115.639 114.554 0.118 0.000 2.881 50 T HA 0.654 5.004 4.350 0.000 0.000 0.291 50 T C -0.451 174.324 174.700 0.126 0.000 0.990 50 T CA -0.828 61.352 62.100 0.133 0.000 0.976 50 T CB 0.630 69.556 68.868 0.096 0.000 0.970 50 T HN 0.795 nan 8.240 nan 0.000 0.438 51 I N 1.828 122.493 120.570 0.159 0.000 2.612 51 I HA 0.857 5.027 4.170 0.000 0.000 0.295 51 I C 0.081 176.264 176.117 0.109 0.000 1.011 51 I CA -1.181 60.190 61.300 0.120 0.000 1.326 51 I CB 1.117 39.190 38.000 0.123 0.000 1.427 51 I HN 0.886 nan 8.210 nan 0.000 0.537 52 A N 3.291 126.164 122.820 0.088 0.000 2.459 52 A HA 0.838 5.158 4.320 0.000 0.000 0.296 52 A C 0.069 177.699 177.584 0.076 0.000 1.039 52 A CA 0.161 52.247 52.037 0.083 0.000 0.698 52 A CB 1.111 20.154 19.000 0.072 0.000 1.261 52 A HN 1.626 nan 8.150 nan 0.000 0.405 53 G N 0.560 109.408 108.800 0.081 0.000 2.893 53 G HA2 0.079 4.039 3.960 0.000 0.000 0.222 53 G HA3 0.079 4.039 3.960 0.000 0.000 0.222 53 G C 0.650 175.598 174.900 0.079 0.000 1.345 53 G CA 0.329 45.475 45.100 0.076 0.000 1.129 53 G HN 2.032 nan 8.290 nan 0.000 0.560 54 S N 1.872 117.619 115.700 0.077 0.000 3.065 54 S HA 0.398 4.868 4.470 0.000 0.000 0.311 54 S C 2.055 176.693 174.600 0.064 0.000 1.204 54 S CA 0.671 58.912 58.200 0.068 0.000 1.040 54 S CB -0.249 62.991 63.200 0.068 0.000 1.436 54 S HN 1.729 nan 8.310 nan 0.000 0.532 55 V N 4.759 124.708 119.914 0.058 0.000 2.220 55 V HA -0.183 3.937 4.120 0.000 0.000 0.250 55 V C 2.540 178.655 176.094 0.035 0.000 1.053 55 V CA 2.279 64.611 62.300 0.054 0.000 1.019 55 V CB -1.837 30.016 31.823 0.050 0.000 0.646 55 V HN 0.737 nan 8.190 nan 0.000 0.455 56 G N -0.795 108.017 108.800 0.021 0.000 2.586 56 G HA2 -0.178 3.782 3.960 0.000 0.000 0.215 56 G HA3 -0.178 3.782 3.960 0.000 0.000 0.215 56 G C 1.077 175.971 174.900 -0.010 0.000 1.128 56 G CA 0.961 46.062 45.100 0.002 0.000 0.774 56 G HN 0.619 nan 8.290 nan 0.000 0.543 57 D N 0.332 120.736 120.400 0.006 0.000 2.202 57 D HA 0.169 4.809 4.640 0.000 0.000 0.214 57 D C 2.797 179.177 176.300 0.132 0.000 0.967 57 D CA 0.988 54.993 54.000 0.008 0.000 0.871 57 D CB -0.249 40.559 40.800 0.014 0.000 1.020 57 D HN 0.160 nan 8.370 nan 0.000 0.474 58 A N 0.894 123.789 122.820 0.124 0.000 1.877 58 A HA -0.214 4.106 4.320 0.000 0.000 0.216 58 A C 2.010 179.586 177.584 -0.013 0.000 1.186 58 A CA 1.398 53.486 52.037 0.085 0.000 0.620 58 A CB -0.645 18.391 19.000 0.061 0.000 0.822 58 A HN 0.132 nan 8.150 nan 0.000 0.443 59 Q N -0.479 119.293 119.800 -0.047 0.000 2.105 59 Q HA -0.367 3.973 4.340 0.000 0.000 0.217 59 Q C 2.428 178.371 176.000 -0.095 0.000 1.029 59 Q CA 2.332 58.067 55.803 -0.113 0.000 0.899 59 Q CB -1.020 27.689 28.738 -0.048 0.000 1.000 59 Q HN 0.691 nan 8.270 nan 0.000 0.414 60 A N 0.742 123.548 122.820 -0.022 0.000 1.865 60 A HA -0.171 4.149 4.320 0.000 0.000 0.217 60 A C 2.171 179.765 177.584 0.016 0.000 1.191 60 A CA 1.483 53.522 52.037 0.004 0.000 0.623 60 A CB -0.843 18.176 19.000 0.033 0.000 0.826 60 A HN 0.393 nan 8.150 nan 0.000 0.444 61 I N 0.060 120.670 120.570 0.067 0.000 2.502 61 I HA -0.246 3.924 4.170 0.000 0.000 0.258 61 I C 2.161 178.256 176.117 -0.036 0.000 1.172 61 I CA 0.989 62.314 61.300 0.042 0.000 1.430 61 I CB -0.180 37.849 38.000 0.048 0.000 1.086 61 I HN 0.208 nan 8.210 nan 0.000 0.440 62 V N 0.558 120.417 119.914 -0.093 0.000 2.221 62 V HA -0.262 3.858 4.120 0.000 0.000 0.242 62 V C 2.439 178.480 176.094 -0.087 0.000 1.041 62 V CA 1.712 63.923 62.300 -0.149 0.000 0.995 62 V CB -0.857 30.739 31.823 -0.377 0.000 0.635 62 V HN 0.337 nan 8.190 nan 0.000 0.448 63 R N 0.267 120.717 120.500 -0.084 0.000 2.097 63 R HA -0.123 4.217 4.340 0.000 0.000 0.236 63 R C 2.001 178.290 176.300 -0.017 0.000 1.135 63 R CA 1.577 57.654 56.100 -0.039 0.000 0.934 63 R CB -0.731 29.551 30.300 -0.030 0.000 0.846 63 R HN 0.411 nan 8.270 nan 0.000 0.431 64 L N 1.588 122.806 121.223 -0.009 0.000 2.955 64 L HA -0.079 4.261 4.340 0.000 0.000 0.260 64 L C 1.745 178.612 176.870 -0.006 0.000 1.146 64 L CA 0.531 55.373 54.840 0.003 0.000 0.905 64 L CB -0.396 41.678 42.059 0.025 0.000 1.136 64 L HN 0.346 nan 8.230 nan 0.000 0.438 65 L N -1.752 119.463 121.223 -0.014 0.000 2.718 65 L HA 0.174 4.514 4.340 0.000 0.000 0.247 65 L C 1.996 178.860 176.870 -0.010 0.000 1.028 65 L CA 0.254 55.082 54.840 -0.019 0.000 1.031 65 L CB 0.274 42.314 42.059 -0.031 0.000 1.910 65 L HN -0.004 nan 8.230 nan 0.000 0.526 66 I N 0.972 121.539 120.570 -0.004 0.000 2.614 66 I HA -0.119 4.051 4.170 0.000 0.000 0.258 66 I C 2.464 178.591 176.117 0.016 0.000 1.189 66 I CA 1.068 62.374 61.300 0.010 0.000 1.462 66 I CB -0.386 37.626 38.000 0.019 0.000 1.092 66 I HN 0.328 nan 8.210 nan 0.000 0.442 67 A N 0.294 123.122 122.820 0.013 0.000 1.930 67 A HA -0.071 4.250 4.320 0.000 0.000 0.215 67 A C 2.150 179.749 177.584 0.025 0.000 1.176 67 A CA 0.859 52.907 52.037 0.019 0.000 0.632 67 A CB -0.242 18.767 19.000 0.015 0.000 0.819 67 A HN 0.254 nan 8.150 nan 0.000 0.445 68 E N -0.046 120.165 120.200 0.018 0.000 2.516 68 E HA 0.054 4.404 4.350 0.000 0.000 0.199 68 E C 1.640 178.259 176.600 0.032 0.000 1.069 68 E CA 0.654 57.070 56.400 0.026 0.000 0.876 68 E CB 0.013 29.719 29.700 0.010 0.000 0.843 68 E HN 0.605 nan 8.360 nan 0.000 0.530 69 A N 1.158 123.990 122.820 0.019 0.000 2.054 69 A HA 0.048 4.368 4.320 0.000 0.000 0.221 69 A C 1.253 178.865 177.584 0.047 0.000 1.587 69 A CA 0.056 52.094 52.037 0.002 0.000 0.664 69 A CB -0.134 18.861 19.000 -0.008 0.000 1.248 69 A HN -0.013 nan 8.150 nan 0.000 0.527 70 K N 0.130 120.556 120.400 0.044 0.000 3.271 70 K HA 0.158 4.478 4.320 0.000 0.000 0.281 70 K C 0.158 176.794 176.600 0.059 0.000 1.000 70 K CA 0.257 56.576 56.287 0.054 0.000 1.087 70 K CB -0.363 32.164 32.500 0.045 0.000 1.214 70 K HN 0.448 nan 8.250 nan 0.000 0.313 71 L N -2.522 118.753 121.223 0.086 0.000 2.186 71 L HA 0.041 4.381 4.340 0.000 0.000 0.182 71 L C 1.649 178.586 176.870 0.112 0.000 1.190 71 L CA -0.140 54.746 54.840 0.077 0.000 1.051 71 L CB -0.317 41.780 42.059 0.064 0.000 2.162 71 L HN 0.250 nan 8.230 nan 0.000 0.494 72 Y N 1.593 121.888 120.300 -0.009 0.000 2.151 72 Y HA -0.354 4.196 4.550 0.000 0.000 0.284 72 Y C 2.520 178.411 175.900 -0.015 0.000 1.166 72 Y CA 2.575 60.666 58.100 -0.013 0.000 1.163 72 Y CB 0.023 38.473 38.460 -0.016 0.000 0.974 72 Y HN 0.306 nan 8.280 nan 0.000 0.511 73 K N 0.266 120.883 120.400 0.362 0.000 2.020 73 K HA -0.252 4.068 4.320 0.000 0.000 0.212 73 K C 1.970 178.634 176.600 0.107 0.000 1.050 73 K CA 2.246 58.672 56.287 0.232 0.000 0.929 73 K CB -0.284 32.285 32.500 0.116 0.000 0.714 73 K HN 0.425 nan 8.250 nan 0.000 0.443 74 M N 0.384 120.026 119.600 0.069 0.000 2.064 74 M HA -0.123 4.357 4.480 0.000 0.000 0.260 74 M C 2.292 178.586 176.300 -0.009 0.000 1.073 74 M CA 1.570 56.885 55.300 0.026 0.000 1.124 74 M CB -0.474 32.140 32.600 0.023 0.000 1.326 74 M HN 0.138 nan 8.290 nan 0.000 0.410 75 R N -0.713 119.770 120.500 -0.028 0.000 2.211 75 R HA -0.119 4.221 4.340 0.000 0.000 0.240 75 R C 1.030 177.256 176.300 -0.123 0.000 1.144 75 R CA 1.351 57.405 56.100 -0.076 0.000 0.992 75 R CB -0.383 29.861 30.300 -0.094 0.000 0.869 75 R HN 0.327 nan 8.270 nan 0.000 0.462 76 T N -1.312 113.154 114.554 -0.146 0.000 3.948 76 T HA 0.276 4.626 4.350 0.000 0.000 0.303 76 T C 0.525 175.180 174.700 -0.075 0.000 0.942 76 T CA 0.501 62.502 62.100 -0.165 0.000 1.028 76 T CB 0.100 68.767 68.868 -0.335 0.000 1.154 76 T HN 0.493 nan 8.240 nan 0.000 0.471 77 G N 3.046 111.834 108.800 -0.020 0.000 3.099 77 G HA2 -0.371 3.589 3.960 0.000 0.000 0.331 77 G HA3 -0.371 3.589 3.960 0.000 0.000 0.331 77 G C 0.035 174.963 174.900 0.046 0.000 1.216 77 G CA 0.352 45.457 45.100 0.007 0.000 0.977 77 G HN 0.796 nan 8.290 nan 0.000 0.600 78 R N 1.577 122.108 120.500 0.053 0.000 3.342 78 R HA -0.074 4.266 4.340 0.000 0.000 0.216 78 R C 0.102 176.472 176.300 0.118 0.000 0.720 78 R CA 0.744 56.893 56.100 0.080 0.000 0.995 78 R CB -0.462 29.932 30.300 0.158 0.000 0.982 78 R HN 0.508 nan 8.270 nan 0.000 0.358 79 N N 4.956 123.629 118.700 -0.044 0.000 2.399 79 N HA -0.038 4.702 4.740 0.000 0.000 0.284 79 N C -0.175 175.256 175.510 -0.132 0.000 1.283 79 N CA 0.196 53.203 53.050 -0.072 0.000 0.972 79 N CB 0.088 38.463 38.487 -0.187 0.000 1.328 79 N HN 0.330 nan 8.380 nan 0.000 0.486 80 I N 1.568 121.955 120.570 -0.304 0.000 2.755 80 I HA -0.241 3.929 4.170 0.000 0.000 0.138 80 I C -2.001 173.875 176.117 -0.402 0.000 0.888 80 I CA -0.137 60.650 61.300 -0.855 0.000 2.763 80 I CB -1.169 36.396 38.000 -0.726 0.000 0.573 80 I HN 0.279 nan 8.210 nan 0.000 0.352 81 P HA 0.022 nan 4.420 nan 0.000 0.265 81 P C -1.554 175.688 177.300 -0.097 0.000 1.193 81 P CA -0.993 62.038 63.100 -0.115 0.000 0.765 81 P CB 0.163 31.832 31.700 -0.052 0.000 0.823 82 P HA -0.192 nan 4.420 nan 0.000 0.211 82 P C 1.318 178.606 177.300 -0.021 0.000 1.181 82 P CA 1.790 64.923 63.100 0.056 0.000 0.929 82 P CB -0.455 31.358 31.700 0.189 0.000 0.789 83 L N -4.080 117.171 121.223 0.046 0.000 2.814 83 L HA 0.115 4.455 4.340 0.000 0.000 0.248 83 L C 1.833 178.553 176.870 -0.250 0.000 1.169 83 L CA 1.259 55.978 54.840 -0.202 0.000 0.872 83 L CB -1.234 40.892 42.059 0.111 0.000 1.029 83 L HN -0.082 nan 8.230 nan 0.000 0.452 84 A N -0.661 122.043 122.820 -0.192 0.000 1.988 84 A HA 0.009 4.329 4.320 0.000 0.000 0.198 84 A C 2.209 179.680 177.584 -0.188 0.000 1.507 84 A CA 0.474 52.412 52.037 -0.164 0.000 0.901 84 A CB -0.963 17.965 19.000 -0.120 0.000 1.007 84 A HN 0.513 nan 8.150 nan 0.000 0.502 85 C N 0.696 119.872 119.300 -0.206 0.000 2.385 85 C HA -0.092 4.368 4.460 0.000 0.000 0.275 85 C C 2.944 177.826 174.990 -0.179 0.000 1.207 85 C CA 2.067 60.975 59.018 -0.183 0.000 1.760 85 C CB -1.353 26.294 27.740 -0.155 0.000 2.051 85 C HN 0.699 nan 8.230 nan 0.000 0.467 86 A N 0.166 122.838 122.820 -0.247 0.000 1.892 86 A HA -0.178 4.142 4.320 0.000 0.000 0.218 86 A C 2.262 179.684 177.584 -0.270 0.000 1.188 86 A CA 2.810 54.661 52.037 -0.310 0.000 0.631 86 A CB -1.540 17.060 19.000 -0.667 0.000 0.822 86 A HN 0.723 nan 8.150 nan 0.000 0.447 87 T N 0.070 114.456 114.554 -0.279 0.000 3.155 87 T HA 0.046 4.396 4.350 0.000 0.000 0.264 87 T C 1.433 176.050 174.700 -0.138 0.000 1.160 87 T CA 0.799 62.778 62.100 -0.202 0.000 1.075 87 T CB -0.203 68.557 68.868 -0.180 0.000 0.921 87 T HN 0.180 nan 8.240 nan 0.000 0.533 88 L N 0.951 122.095 121.223 -0.132 0.000 1.982 88 L HA 0.136 4.476 4.340 0.000 0.000 0.206 88 L C 2.356 179.162 176.870 -0.107 0.000 1.078 88 L CA 1.451 56.232 54.840 -0.099 0.000 0.749 88 L CB -0.986 41.020 42.059 -0.087 0.000 0.894 88 L HN 0.218 nan 8.230 nan 0.000 0.436 89 L N -0.990 120.160 121.223 -0.122 0.000 2.103 89 L HA -0.344 3.996 4.340 0.000 0.000 0.215 89 L C 2.718 179.510 176.870 -0.129 0.000 1.080 89 L CA 1.723 56.484 54.840 -0.132 0.000 0.764 89 L CB -0.678 41.308 42.059 -0.122 0.000 0.890 89 L HN 0.429 nan 8.230 nan 0.000 0.435 90 S N -0.411 115.215 115.700 -0.125 0.000 2.400 90 S HA -0.182 4.288 4.470 0.000 0.000 0.232 90 S C 1.752 176.304 174.600 -0.081 0.000 1.025 90 S CA 1.638 59.773 58.200 -0.107 0.000 0.993 90 S CB -0.145 62.981 63.200 -0.123 0.000 0.808 90 S HN 0.469 nan 8.310 nan 0.000 0.478 91 N N 0.741 119.395 118.700 -0.078 0.000 2.349 91 N HA 0.180 4.920 4.740 0.000 0.000 0.180 91 N C 1.791 177.275 175.510 -0.044 0.000 1.024 91 N CA 1.227 54.254 53.050 -0.039 0.000 0.869 91 N CB -0.386 38.075 38.487 -0.043 0.000 1.022 91 N HN 0.436 nan 8.380 nan 0.000 0.433 92 I N 1.380 121.896 120.570 -0.090 0.000 2.208 92 I HA -0.238 3.932 4.170 0.000 0.000 0.245 92 I C 2.096 178.094 176.117 -0.198 0.000 1.097 92 I CA 0.723 61.949 61.300 -0.123 0.000 1.363 92 I CB -0.226 37.696 38.000 -0.131 0.000 1.051 92 I HN 0.077 nan 8.210 nan 0.000 0.413 93 L N 0.469 121.545 121.223 -0.246 0.000 1.955 93 L HA -0.301 4.039 4.340 0.000 0.000 0.213 93 L C 2.731 179.517 176.870 -0.141 0.000 1.072 93 L CA 2.188 56.829 54.840 -0.331 0.000 0.755 93 L CB -1.854 40.063 42.059 -0.237 0.000 0.888 93 L HN 0.459 nan 8.230 nan 0.000 0.432 94 H N -0.084 118.908 119.070 -0.130 0.000 2.492 94 H HA -0.132 4.424 4.556 0.000 0.000 0.296 94 H C 2.157 177.454 175.328 -0.051 0.000 1.095 94 H CA 1.495 57.503 56.048 -0.066 0.000 1.281 94 H CB 0.438 30.166 29.762 -0.057 0.000 1.374 94 H HN 0.477 nan 8.280 nan 0.000 0.545 95 S N -0.449 115.169 115.700 -0.137 0.000 2.382 95 S HA -0.087 4.383 4.470 0.000 0.000 0.228 95 S C 1.835 176.270 174.600 -0.275 0.000 1.027 95 S CA 1.131 59.200 58.200 -0.219 0.000 0.991 95 S CB -0.239 62.861 63.200 -0.167 0.000 0.823 95 S HN 0.234 nan 8.310 nan 0.000 0.469 96 S N 1.866 117.489 115.700 -0.128 0.000 2.582 96 S HA 0.277 4.747 4.470 0.000 0.000 0.249 96 S C 1.399 176.077 174.600 0.130 0.000 1.072 96 S CA -0.523 57.700 58.200 0.038 0.000 1.115 96 S CB 0.055 63.453 63.200 0.330 0.000 0.790 96 S HN 0.731 nan 8.310 nan 0.000 0.459 97 R N 0.996 121.479 120.500 -0.028 0.000 2.052 97 R HA 0.137 4.477 4.340 0.000 0.000 0.226 97 R C 1.908 178.253 176.300 0.075 0.000 1.145 97 R CA 1.020 57.118 56.100 -0.002 0.000 0.952 97 R CB -0.596 29.622 30.300 -0.137 0.000 0.847 97 R HN 0.260 nan 8.270 nan 0.000 0.431 98 M N 0.343 119.989 119.600 0.077 0.000 2.192 98 M HA -0.098 4.382 4.480 0.000 0.000 0.256 98 M C -0.014 176.446 176.300 0.266 0.000 1.076 98 M CA 1.485 56.895 55.300 0.184 0.000 1.075 98 M CB -0.183 32.578 32.600 0.269 0.000 1.368 98 M HN 0.042 nan 8.290 nan 0.000 0.406 99 F N -0.636 119.305 119.950 -0.015 0.000 2.461 99 F HA 0.336 4.863 4.527 0.000 0.000 0.337 99 F C -1.627 174.185 175.800 0.021 0.000 1.079 99 F CA -2.721 55.280 58.000 0.002 0.000 1.032 99 F CB -0.398 38.611 39.000 0.014 0.000 1.327 99 F HN -0.230 nan 8.300 nan 0.000 0.491 100 P HA 0.005 nan 4.420 nan 0.000 0.238 100 P C -0.634 176.729 177.300 0.104 0.000 1.714 100 P CA 0.561 63.717 63.100 0.094 0.000 0.908 100 P CB -0.687 31.021 31.700 0.013 0.000 1.893 101 F N 2.627 122.622 119.950 0.075 0.000 2.399 101 F HA 0.534 5.061 4.527 0.000 0.000 0.328 101 F C 0.323 176.141 175.800 0.030 0.000 1.084 101 F CA -1.095 56.931 58.000 0.043 0.000 1.053 101 F CB 1.228 40.242 39.000 0.023 0.000 1.209 101 F HN -0.071 nan 8.300 nan 0.000 0.502 102 L N 1.575 123.203 121.223 0.676 0.000 2.720 102 L HA 0.809 5.149 4.340 0.000 0.000 0.261 102 L C -0.967 176.088 176.870 0.309 0.000 1.046 102 L CA -0.470 54.571 54.840 0.335 0.000 0.886 102 L CB 1.279 43.440 42.059 0.170 0.000 1.493 102 L HN 0.686 nan 8.230 nan 0.000 0.407 103 T N 0.219 114.863 114.554 0.148 0.000 3.045 103 T HA 0.051 4.401 4.350 0.000 0.000 0.367 103 T C -0.920 173.814 174.700 0.056 0.000 1.669 103 T CA -0.508 61.656 62.100 0.106 0.000 0.957 103 T CB 0.146 69.099 68.868 0.142 0.000 1.914 103 T HN 1.007 nan 8.240 nan 0.000 0.508 104 Q N 1.582 121.413 119.800 0.052 0.000 2.414 104 Q HA 0.806 5.146 4.340 0.000 0.000 0.206 104 Q C 0.251 176.276 176.000 0.042 0.000 1.058 104 Q CA -0.463 55.364 55.803 0.041 0.000 1.025 104 Q CB 0.920 29.685 28.738 0.044 0.000 1.196 104 Q HN 0.719 nan 8.270 nan 0.000 0.586 105 I N 0.355 120.953 120.570 0.046 0.000 2.521 105 I HA 0.114 4.284 4.170 0.000 0.000 0.303 105 I C -1.726 174.430 176.117 0.064 0.000 1.920 105 I CA -0.253 61.077 61.300 0.051 0.000 0.977 105 I CB 1.365 39.380 38.000 0.025 0.000 1.596 105 I HN 0.485 nan 8.210 nan 0.000 0.568 106 I N 6.926 127.543 120.570 0.078 0.000 2.500 106 I HA 0.485 4.655 4.170 0.000 0.000 0.286 106 I C -0.350 175.827 176.117 0.100 0.000 1.063 106 I CA -0.617 60.737 61.300 0.091 0.000 1.062 106 I CB 1.724 39.775 38.000 0.085 0.000 1.223 106 I HN 0.269 nan 8.210 nan 0.000 0.435 107 I N 1.966 122.618 120.570 0.136 0.000 2.525 107 I HA 0.999 5.169 4.170 0.000 0.000 0.301 107 I C -0.017 176.204 176.117 0.173 0.000 0.992 107 I CA -0.608 60.779 61.300 0.145 0.000 1.162 107 I CB 2.027 40.108 38.000 0.135 0.000 1.332 107 I HN 0.676 nan 8.210 nan 0.000 0.458 108 G N 2.884 111.759 108.800 0.125 0.000 2.505 108 G HA2 0.616 4.576 3.960 0.000 0.000 0.292 108 G HA3 0.616 4.576 3.960 0.000 0.000 0.292 108 G C -0.966 173.984 174.900 0.083 0.000 1.332 108 G CA -0.357 44.793 45.100 0.084 0.000 1.286 108 G HN 1.139 nan 8.290 nan 0.000 0.606 109 G N -0.150 108.710 108.800 0.100 0.000 2.684 109 G HA2 0.512 4.472 3.960 0.000 0.000 0.290 109 G HA3 0.512 4.472 3.960 0.000 0.000 0.290 109 G C -1.928 173.071 174.900 0.165 0.000 1.425 109 G CA -0.849 44.330 45.100 0.133 0.000 0.822 109 G HN 0.596 nan 8.290 nan 0.000 0.482 110 Y N 1.685 122.043 120.300 0.095 0.000 2.504 110 Y HA 0.278 4.828 4.550 0.000 0.000 0.351 110 Y C 0.625 176.635 175.900 0.183 0.000 0.988 110 Y CA -0.512 57.658 58.100 0.117 0.000 1.239 110 Y CB 0.768 39.282 38.460 0.090 0.000 1.128 110 Y HN 0.435 nan 8.280 nan 0.000 0.525 111 D N 5.704 126.046 120.400 -0.096 0.000 2.450 111 D HA -0.068 4.572 4.640 0.000 0.000 0.247 111 D C 1.292 177.603 176.300 0.018 0.000 1.162 111 D CA 0.433 54.412 54.000 -0.035 0.000 0.879 111 D CB 0.831 41.580 40.800 -0.085 0.000 1.163 111 D HN 0.829 nan 8.370 nan 0.000 0.472 112 L N 3.211 124.486 121.223 0.086 0.000 2.184 112 L HA -0.344 3.996 4.340 0.000 0.000 0.236 112 L C 2.191 179.124 176.870 0.105 0.000 1.120 112 L CA 2.193 57.083 54.840 0.085 0.000 0.844 112 L CB -1.036 41.025 42.059 0.002 0.000 0.932 112 L HN 0.598 nan 8.230 nan 0.000 0.450 113 L N -5.158 116.083 121.223 0.029 0.000 2.586 113 L HA 0.236 4.576 4.340 0.000 0.000 0.204 113 L C 2.083 178.925 176.870 -0.046 0.000 1.053 113 L CA 0.291 55.143 54.840 0.020 0.000 0.856 113 L CB -0.582 41.487 42.059 0.017 0.000 1.192 113 L HN -0.061 nan 8.230 nan 0.000 0.484 114 E N 1.381 121.534 120.200 -0.078 0.000 2.401 114 E HA 0.136 4.486 4.350 0.000 0.000 0.199 114 E C 1.106 177.591 176.600 -0.192 0.000 1.023 114 E CA 0.739 57.082 56.400 -0.096 0.000 0.859 114 E CB -0.076 29.587 29.700 -0.061 0.000 0.780 114 E HN 0.698 nan 8.360 nan 0.000 0.523 115 G N 0.724 109.284 108.800 -0.400 0.000 2.516 115 G HA2 -0.173 3.787 3.960 0.000 0.000 0.220 115 G HA3 -0.173 3.787 3.960 0.000 0.000 0.220 115 G C -0.537 173.811 174.900 -0.919 0.000 1.165 115 G CA -0.424 44.233 45.100 -0.737 0.000 1.013 115 G HN 0.419 nan 8.290 nan 0.000 0.590 116 A N 0.398 122.949 122.820 -0.447 0.000 2.309 116 A HA 0.730 5.050 4.320 0.000 0.000 0.298 116 A C 0.167 177.648 177.584 -0.172 0.000 1.165 116 A CA 0.180 52.101 52.037 -0.193 0.000 0.821 116 A CB 0.840 19.849 19.000 0.014 0.000 1.102 116 A HN 0.659 nan 8.150 nan 0.000 0.500 117 K N 0.841 121.147 120.400 -0.157 0.000 2.435 117 K HA 0.703 5.023 4.320 0.000 0.000 0.251 117 K C -1.888 174.504 176.600 -0.347 0.000 0.954 117 K CA -0.775 55.336 56.287 -0.294 0.000 0.820 117 K CB 2.231 34.596 32.500 -0.224 0.000 1.292 117 K HN 0.521 nan 8.250 nan 0.000 0.436 118 L N 2.185 123.020 121.223 -0.646 0.000 2.516 118 L HA 0.530 4.870 4.340 0.000 0.000 0.267 118 L C -1.965 174.510 176.870 -0.659 0.000 0.957 118 L CA -0.386 54.190 54.840 -0.440 0.000 0.860 118 L CB 1.005 42.928 42.059 -0.227 0.000 1.265 118 L HN 0.481 nan 8.230 nan 0.000 0.403 119 F N 2.518 122.462 119.950 -0.010 0.000 2.529 119 F HA 0.656 5.183 4.527 0.000 0.000 0.320 119 F C 0.669 176.464 175.800 -0.008 0.000 1.118 119 F CA -0.456 57.534 58.000 -0.017 0.000 0.915 119 F CB 2.297 41.283 39.000 -0.023 0.000 1.161 119 F HN 0.469 nan 8.300 nan 0.000 0.445 120 S N 1.931 117.731 115.700 0.168 0.000 2.686 120 S HA 0.869 5.339 4.470 0.000 0.000 0.270 120 S C -1.374 173.278 174.600 0.087 0.000 1.194 120 S CA -0.250 58.012 58.200 0.102 0.000 0.990 120 S CB 0.911 64.152 63.200 0.068 0.000 1.029 120 S HN 0.514 nan 8.310 nan 0.000 0.560 121 L N 2.730 123.983 121.223 0.050 0.000 2.787 121 L HA 0.368 4.708 4.340 0.000 0.000 0.260 121 L C -1.783 175.091 176.870 0.007 0.000 0.921 121 L CA -0.346 54.505 54.840 0.018 0.000 0.984 121 L CB 1.916 43.978 42.059 0.005 0.000 1.519 121 L HN 0.875 nan 8.230 nan 0.000 0.452 122 D N 3.591 123.989 120.400 -0.004 0.000 2.340 122 D HA 0.631 5.271 4.640 0.000 0.000 0.243 122 D C -2.370 173.922 176.300 -0.013 0.000 0.988 122 D CA -2.060 51.939 54.000 -0.001 0.000 0.959 122 D CB 1.676 42.479 40.800 0.004 0.000 1.226 122 D HN 0.225 nan 8.370 nan 0.000 0.509 123 P HA -0.043 nan 4.420 nan 0.000 0.221 123 P C 1.394 178.694 177.300 -0.001 0.000 1.145 123 P CA 0.641 63.747 63.100 0.009 0.000 0.795 123 P CB 0.305 32.042 31.700 0.063 0.000 0.775 124 L N -2.137 119.095 121.223 0.016 0.000 2.307 124 L HA 0.183 4.523 4.340 0.000 0.000 0.211 124 L C 1.219 178.108 176.870 0.032 0.000 1.099 124 L CA 1.233 56.097 54.840 0.040 0.000 0.816 124 L CB -0.389 41.703 42.059 0.055 0.000 0.952 124 L HN 0.201 nan 8.230 nan 0.000 0.455 125 G N -0.641 108.152 108.800 -0.011 0.000 2.148 125 G HA2 -0.182 3.778 3.960 0.000 0.000 0.157 125 G HA3 -0.182 3.778 3.960 0.000 0.000 0.157 125 G C 0.510 175.386 174.900 -0.040 0.000 1.012 125 G CA -0.232 44.848 45.100 -0.035 0.000 0.677 125 G HN 0.581 nan 8.290 nan 0.000 0.506 126 G N -0.218 108.568 108.800 -0.024 0.000 2.491 126 G HA2 0.541 4.501 3.960 0.000 0.000 0.238 126 G HA3 0.541 4.501 3.960 0.000 0.000 0.238 126 G C -0.048 174.837 174.900 -0.026 0.000 1.277 126 G CA 0.639 45.723 45.100 -0.027 0.000 0.851 126 G HN 1.105 nan 8.290 nan 0.000 0.573 127 M N 1.529 121.115 119.600 -0.024 0.000 2.326 127 M HA 0.493 4.973 4.480 0.000 0.000 0.292 127 M C -1.604 174.716 176.300 0.033 0.000 1.081 127 M CA -0.773 54.524 55.300 -0.005 0.000 0.919 127 M CB 2.049 34.614 32.600 -0.058 0.000 1.634 127 M HN 0.516 nan 8.290 nan 0.000 0.451 128 N N 2.498 121.248 118.700 0.083 0.000 2.500 128 N HA 0.184 4.924 4.740 0.000 0.000 0.291 128 N C -1.662 173.939 175.510 0.152 0.000 1.092 128 N CA -0.510 52.595 53.050 0.092 0.000 0.890 128 N CB 2.070 40.578 38.487 0.035 0.000 1.466 128 N HN 0.777 nan 8.380 nan 0.000 0.507 129 E N 1.678 122.011 120.200 0.222 0.000 2.465 129 E HA -0.093 4.257 4.350 0.000 0.000 0.260 129 E C -0.827 175.718 176.600 -0.091 0.000 0.980 129 E CA 0.465 56.902 56.400 0.061 0.000 0.927 129 E CB 0.567 30.291 29.700 0.039 0.000 0.934 129 E HN 0.422 nan 8.360 nan 0.000 0.459 130 E N 3.217 123.303 120.200 -0.190 0.000 2.151 130 E HA 0.146 4.496 4.350 0.000 0.000 0.275 130 E C -0.200 176.276 176.600 -0.207 0.000 0.936 130 E CA -0.266 56.022 56.400 -0.188 0.000 0.777 130 E CB 1.153 30.746 29.700 -0.179 0.000 1.108 130 E HN 0.381 nan 8.360 nan 0.000 0.401 131 K N 1.203 121.498 120.400 -0.175 0.000 2.334 131 K HA 0.058 4.378 4.320 0.000 0.000 0.195 131 K C 1.130 177.681 176.600 -0.082 0.000 1.045 131 K CA 1.169 57.383 56.287 -0.122 0.000 1.004 131 K CB 0.551 33.000 32.500 -0.086 0.000 0.837 131 K HN 0.629 nan 8.250 nan 0.000 0.510 132 T N -1.127 113.325 114.554 -0.171 0.000 3.499 132 T HA 0.260 4.610 4.350 0.000 0.000 0.227 132 T C 0.209 174.751 174.700 -0.262 0.000 0.946 132 T CA -0.273 61.711 62.100 -0.193 0.000 1.368 132 T CB -0.131 68.497 68.868 -0.400 0.000 1.227 132 T HN 0.115 nan 8.240 nan 0.000 0.398 133 F N -0.653 119.040 119.950 -0.427 0.000 2.744 133 F HA 0.789 5.316 4.527 0.000 0.000 0.311 133 F C -1.060 174.555 175.800 -0.309 0.000 1.144 133 F CA -0.943 56.824 58.000 -0.389 0.000 0.938 133 F CB 1.632 40.271 39.000 -0.601 0.000 1.292 133 F HN 0.406 nan 8.300 nan 0.000 0.444 134 T N 0.490 115.030 114.554 -0.023 0.000 2.749 134 T HA 0.867 5.217 4.350 0.000 0.000 0.310 134 T C -1.894 172.924 174.700 0.197 0.000 1.496 134 T CA 0.041 62.143 62.100 0.003 0.000 1.006 134 T CB 1.536 70.417 68.868 0.021 0.000 1.457 134 T HN 1.916 nan 8.240 nan 0.000 0.497 135 A N 0.915 124.023 122.820 0.480 0.000 2.599 135 A HA 0.896 5.216 4.320 0.000 0.000 0.290 135 A C -0.600 177.150 177.584 0.277 0.000 1.101 135 A CA -0.249 52.024 52.037 0.394 0.000 0.674 135 A CB 1.668 20.922 19.000 0.422 0.000 1.277 135 A HN 1.091 nan 8.150 nan 0.000 0.419 136 T N -1.191 113.448 114.554 0.142 0.000 2.821 136 T HA 0.804 5.154 4.350 0.000 0.000 0.306 136 T C -0.351 174.377 174.700 0.046 0.000 1.313 136 T CA 0.866 62.998 62.100 0.052 0.000 1.012 136 T CB 1.421 70.321 68.868 0.053 0.000 1.298 136 T HN 2.857 nan 8.240 nan 0.000 0.502 137 G N 1.160 109.969 108.800 0.015 0.000 2.375 137 G HA2 0.280 4.240 3.960 0.000 0.000 0.663 137 G HA3 0.280 4.240 3.960 0.000 0.000 0.663 137 G C 0.773 175.678 174.900 0.009 0.000 1.391 137 G CA 0.432 45.550 45.100 0.030 0.000 0.949 137 G HN 1.913 nan 8.290 nan 0.000 0.646 138 S N -0.492 115.218 115.700 0.017 0.000 2.408 138 S HA -0.070 4.400 4.470 0.000 0.000 0.241 138 S C 1.910 176.494 174.600 -0.028 0.000 1.080 138 S CA 2.575 60.761 58.200 -0.023 0.000 1.109 138 S CB -0.379 62.826 63.200 0.008 0.000 0.966 138 S HN 2.378 nan 8.310 nan 0.000 0.449 139 G N 0.490 109.300 108.800 0.017 0.000 4.637 139 G HA2 0.491 4.451 3.960 0.000 0.000 0.308 139 G HA3 0.491 4.451 3.960 0.000 0.000 0.308 139 G C 0.801 175.714 174.900 0.022 0.000 1.377 139 G CA 0.267 45.378 45.100 0.019 0.000 1.176 139 G HN 0.634 nan 8.290 nan 0.000 0.601 140 S N 1.669 117.362 115.700 -0.012 0.000 2.329 140 S HA 0.019 4.489 4.470 0.000 0.000 0.215 140 S C 0.378 174.976 174.600 -0.003 0.000 1.031 140 S CA 0.991 59.184 58.200 -0.012 0.000 0.985 140 S CB -0.945 62.193 63.200 -0.103 0.000 0.917 140 S HN 0.262 nan 8.310 nan 0.000 0.441 141 P HA -0.127 nan 4.420 nan 0.000 0.217 141 P C 1.579 178.934 177.300 0.091 0.000 1.148 141 P CA 1.153 64.224 63.100 -0.048 0.000 0.834 141 P CB -0.368 31.287 31.700 -0.075 0.000 0.783 142 I N 0.496 121.102 120.570 0.060 0.000 2.099 142 I HA -0.265 3.905 4.170 0.000 0.000 0.239 142 I C 2.727 178.904 176.117 0.101 0.000 1.066 142 I CA 1.748 63.090 61.300 0.069 0.000 1.324 142 I CB -1.306 36.725 38.000 0.051 0.000 1.037 142 I HN -0.080 nan 8.210 nan 0.000 0.401 143 A N 0.180 123.070 122.820 0.118 0.000 1.917 143 A HA -0.274 4.046 4.320 0.000 0.000 0.219 143 A C 2.262 179.950 177.584 0.174 0.000 1.182 143 A CA 1.799 53.914 52.037 0.130 0.000 0.633 143 A CB -1.078 18.012 19.000 0.149 0.000 0.819 143 A HN 0.412 nan 8.150 nan 0.000 0.448 144 Y N 0.008 120.327 120.300 0.032 0.000 2.049 144 Y HA -0.136 4.414 4.550 0.000 0.000 0.277 144 Y C 2.857 178.772 175.900 0.025 0.000 1.143 144 Y CA 1.142 59.277 58.100 0.058 0.000 1.115 144 Y CB -1.213 37.295 38.460 0.081 0.000 0.975 144 Y HN 0.299 nan 8.280 nan 0.000 0.487 145 G N -0.715 108.196 108.800 0.186 0.000 2.545 145 G HA2 -0.300 3.660 3.960 0.000 0.000 0.222 145 G HA3 -0.300 3.660 3.960 0.000 0.000 0.222 145 G C 1.891 176.800 174.900 0.015 0.000 1.126 145 G CA 1.623 46.776 45.100 0.089 0.000 0.754 145 G HN 0.342 nan 8.290 nan 0.000 0.583 146 V N 0.996 120.909 119.914 -0.002 0.000 2.237 146 V HA -0.152 3.968 4.120 0.000 0.000 0.245 146 V C 2.946 178.962 176.094 -0.130 0.000 1.046 146 V CA 1.830 64.103 62.300 -0.045 0.000 1.007 146 V CB -0.540 31.265 31.823 -0.030 0.000 0.638 146 V HN 0.406 nan 8.190 nan 0.000 0.445 147 L N -0.204 120.872 121.223 -0.245 0.000 1.956 147 L HA -0.260 4.080 4.340 0.000 0.000 0.216 147 L C 2.561 179.093 176.870 -0.562 0.000 1.073 147 L CA 2.289 56.797 54.840 -0.554 0.000 0.762 147 L CB -0.901 40.544 42.059 -1.022 0.000 0.889 147 L HN 0.339 nan 8.230 nan 0.000 0.433 148 E N 0.292 120.247 120.200 -0.408 0.000 2.393 148 E HA -0.169 4.181 4.350 0.000 0.000 0.201 148 E C 0.913 177.500 176.600 -0.022 0.000 1.025 148 E CA 1.054 57.404 56.400 -0.084 0.000 0.856 148 E CB 0.050 29.809 29.700 0.099 0.000 0.771 148 E HN 0.456 nan 8.360 nan 0.000 0.526 149 A N -0.887 121.897 122.820 -0.060 0.000 2.795 149 A HA 0.592 4.912 4.320 0.000 0.000 0.282 149 A C 0.629 178.192 177.584 -0.034 0.000 0.964 149 A CA 0.038 52.063 52.037 -0.019 0.000 1.045 149 A CB 0.379 19.377 19.000 -0.004 0.000 1.174 149 A HN 0.169 nan 8.150 nan 0.000 0.493 150 G N -1.136 107.634 108.800 -0.050 0.000 5.371 150 G HA2 0.354 4.314 3.960 0.000 0.000 0.208 150 G HA3 0.354 4.314 3.960 0.000 0.000 0.208 150 G C -0.831 174.051 174.900 -0.030 0.000 0.815 150 G CA 0.001 45.073 45.100 -0.046 0.000 0.735 150 G HN 0.383 nan 8.290 nan 0.000 0.284 151 Y N 0.763 120.966 120.300 -0.161 0.000 2.477 151 Y HA 0.686 5.236 4.550 0.000 0.000 0.347 151 Y C -1.683 174.189 175.900 -0.048 0.000 0.981 151 Y CA -0.968 57.042 58.100 -0.150 0.000 1.033 151 Y CB 2.635 40.906 38.460 -0.316 0.000 1.245 151 Y HN 0.077 nan 8.280 nan 0.000 0.455 152 D N 2.310 122.264 120.400 -0.744 0.000 2.645 152 D HA 0.391 5.031 4.640 0.000 0.000 0.228 152 D C 0.456 176.393 176.300 -0.606 0.000 1.148 152 D CA -0.545 53.195 54.000 -0.433 0.000 0.860 152 D CB 1.807 42.465 40.800 -0.237 0.000 1.548 152 D HN 0.620 nan 8.370 nan 0.000 0.460 153 R N 1.019 121.402 120.500 -0.194 0.000 2.134 153 R HA -0.185 4.155 4.340 0.000 0.000 0.248 153 R C 0.423 176.645 176.300 -0.132 0.000 1.143 153 R CA 2.368 58.425 56.100 -0.072 0.000 0.957 153 R CB -0.257 30.044 30.300 0.002 0.000 0.867 153 R HN 0.579 nan 8.270 nan 0.000 0.441 154 D N -0.733 119.578 120.400 -0.149 0.000 2.414 154 D HA 0.046 4.686 4.640 0.000 0.000 0.237 154 D C 1.235 177.451 176.300 -0.140 0.000 0.975 154 D CA 0.235 54.171 54.000 -0.108 0.000 0.917 154 D CB -0.123 40.639 40.800 -0.064 0.000 1.061 154 D HN -0.003 nan 8.370 nan 0.000 0.480 155 M N -0.218 119.277 119.600 -0.175 0.000 7.319 155 M HA -0.274 4.206 4.480 0.000 0.000 0.081 155 M C 0.384 176.634 176.300 -0.083 0.000 0.480 155 M CA 1.516 56.727 55.300 -0.149 0.000 1.311 155 M CB -1.889 30.590 32.600 -0.201 0.000 0.421 155 M HN 0.406 nan 8.290 nan 0.000 0.158 156 S N -1.041 114.623 115.700 -0.059 0.000 2.688 156 S HA 0.636 5.106 4.470 0.000 0.000 0.275 156 S C 0.603 175.197 174.600 -0.009 0.000 1.175 156 S CA -0.279 57.903 58.200 -0.029 0.000 0.818 156 S CB 1.385 64.569 63.200 -0.027 0.000 1.157 156 S HN 1.297 nan 8.310 nan 0.000 0.482 157 V N -0.502 119.413 119.914 0.001 0.000 2.278 157 V HA -0.132 3.988 4.120 0.000 0.000 0.251 157 V C 2.286 178.389 176.094 0.014 0.000 1.062 157 V CA 2.197 64.506 62.300 0.015 0.000 1.038 157 V CB -1.426 30.404 31.823 0.013 0.000 0.646 157 V HN 0.825 nan 8.190 nan 0.000 0.447 158 E N 0.600 120.798 120.200 -0.002 0.000 2.008 158 E HA -0.156 4.194 4.350 0.000 0.000 0.191 158 E C 2.287 178.879 176.600 -0.014 0.000 0.986 158 E CA 1.503 57.896 56.400 -0.011 0.000 0.807 158 E CB -0.418 29.270 29.700 -0.020 0.000 0.766 158 E HN 0.780 nan 8.360 nan 0.000 0.450 159 E N 0.321 120.506 120.200 -0.024 0.000 2.448 159 E HA -0.140 4.210 4.350 0.000 0.000 0.203 159 E C 1.716 178.302 176.600 -0.023 0.000 1.046 159 E CA 0.563 56.943 56.400 -0.033 0.000 0.871 159 E CB -0.161 29.508 29.700 -0.052 0.000 0.790 159 E HN 0.263 nan 8.360 nan 0.000 0.545 160 G N 1.786 110.584 108.800 -0.003 0.000 2.607 160 G HA2 -0.191 3.769 3.960 0.000 0.000 0.215 160 G HA3 -0.191 3.769 3.960 0.000 0.000 0.215 160 G C 1.481 176.404 174.900 0.037 0.000 1.275 160 G CA 0.706 45.822 45.100 0.028 0.000 0.842 160 G HN 0.277 nan 8.290 nan 0.000 0.555 161 I N -0.241 120.356 120.570 0.045 0.000 2.850 161 I HA 0.048 4.218 4.170 0.000 0.000 0.266 161 I C 2.086 178.216 176.117 0.021 0.000 1.257 161 I CA 0.677 62.010 61.300 0.054 0.000 1.465 161 I CB -0.332 37.713 38.000 0.076 0.000 1.091 161 I HN -0.032 nan 8.210 nan 0.000 0.467 162 K N 1.012 121.414 120.400 0.003 0.000 2.005 162 K HA 0.004 4.324 4.320 0.000 0.000 0.206 162 K C 2.144 178.740 176.600 -0.006 0.000 1.044 162 K CA 1.354 57.635 56.287 -0.011 0.000 0.942 162 K CB -0.861 31.627 32.500 -0.020 0.000 0.727 162 K HN 0.336 nan 8.250 nan 0.000 0.439 163 L N 1.749 122.968 121.223 -0.008 0.000 2.021 163 L HA -0.233 4.107 4.340 0.000 0.000 0.215 163 L C 2.311 179.178 176.870 -0.006 0.000 1.074 163 L CA 2.249 57.082 54.840 -0.013 0.000 0.760 163 L CB -0.854 41.196 42.059 -0.014 0.000 0.889 163 L HN 0.217 nan 8.230 nan 0.000 0.433 164 A N -0.070 122.758 122.820 0.013 0.000 1.859 164 A HA -0.257 4.063 4.320 0.000 0.000 0.218 164 A C 2.214 179.814 177.584 0.027 0.000 1.209 164 A CA 2.526 54.578 52.037 0.027 0.000 0.639 164 A CB -1.225 17.807 19.000 0.053 0.000 0.835 164 A HN 0.574 nan 8.150 nan 0.000 0.450 165 L N -0.796 120.444 121.223 0.028 0.000 1.963 165 L HA -0.301 4.039 4.340 0.000 0.000 0.220 165 L C 2.256 179.135 176.870 0.015 0.000 1.076 165 L CA 1.943 56.797 54.840 0.023 0.000 0.772 165 L CB -1.155 40.911 42.059 0.011 0.000 0.892 165 L HN 0.339 nan 8.230 nan 0.000 0.435 166 N N -0.072 118.631 118.700 0.005 0.000 2.405 166 N HA -0.178 4.562 4.740 0.000 0.000 0.189 166 N C 1.547 177.058 175.510 0.002 0.000 1.021 166 N CA 1.303 54.353 53.050 -0.000 0.000 0.891 166 N CB -0.247 38.234 38.487 -0.009 0.000 0.955 166 N HN 0.456 nan 8.380 nan 0.000 0.443 167 A N 0.333 123.156 122.820 0.005 0.000 1.835 167 A HA 0.026 4.346 4.320 0.000 0.000 0.213 167 A C 2.214 179.818 177.584 0.033 0.000 1.210 167 A CA 0.649 52.696 52.037 0.016 0.000 0.605 167 A CB -0.757 18.253 19.000 0.016 0.000 0.860 167 A HN 0.210 nan 8.150 nan 0.000 0.447 168 L N -0.108 121.138 121.223 0.038 0.000 2.089 168 L HA -0.281 4.059 4.340 0.000 0.000 0.213 168 L C 2.603 179.493 176.870 0.033 0.000 1.079 168 L CA 2.089 56.955 54.840 0.042 0.000 0.758 168 L CB -0.477 41.608 42.059 0.043 0.000 0.891 168 L HN 0.479 nan 8.230 nan 0.000 0.433 169 K N -0.275 120.140 120.400 0.024 0.000 2.063 169 K HA -0.182 4.138 4.320 0.000 0.000 0.208 169 K C 2.232 178.845 176.600 0.022 0.000 1.048 169 K CA 1.770 58.068 56.287 0.019 0.000 0.928 169 K CB 0.029 32.535 32.500 0.011 0.000 0.713 169 K HN 0.205 nan 8.250 nan 0.000 0.442 170 S N 0.405 116.119 115.700 0.023 0.000 2.336 170 S HA -0.123 4.347 4.470 0.000 0.000 0.214 170 S C 2.048 176.669 174.600 0.034 0.000 1.032 170 S CA 1.131 59.347 58.200 0.026 0.000 1.001 170 S CB -0.492 62.724 63.200 0.026 0.000 0.953 170 S HN 0.534 nan 8.310 nan 0.000 0.430 171 A N 1.695 124.540 122.820 0.042 0.000 1.915 171 A HA -0.205 4.115 4.320 0.000 0.000 0.220 171 A C 2.135 179.749 177.584 0.050 0.000 1.198 171 A CA 2.078 54.145 52.037 0.049 0.000 0.647 171 A CB -0.828 18.207 19.000 0.059 0.000 0.825 171 A HN 0.529 nan 8.150 nan 0.000 0.456 172 M N -1.485 118.143 119.600 0.046 0.000 2.549 172 M HA -0.055 4.426 4.480 0.000 0.000 0.260 172 M C 1.377 177.700 176.300 0.038 0.000 1.076 172 M CA 1.342 56.668 55.300 0.044 0.000 1.090 172 M CB 0.056 32.678 32.600 0.037 0.000 1.418 172 M HN 0.572 nan 8.290 nan 0.000 0.486 173 E N 0.018 120.239 120.200 0.035 0.000 2.995 173 E HA 0.117 4.467 4.350 0.000 0.000 0.203 173 E C 0.067 176.686 176.600 0.032 0.000 0.980 173 E CA -0.044 56.374 56.400 0.030 0.000 1.172 173 E CB 0.598 30.311 29.700 0.022 0.000 1.088 173 E HN 0.041 nan 8.360 nan 0.000 0.463 174 R N 0.964 121.487 120.500 0.039 0.000 2.493 174 R HA 0.140 4.480 4.340 0.000 0.000 0.404 174 R C -1.407 174.921 176.300 0.048 0.000 0.834 174 R CA -0.149 55.974 56.100 0.038 0.000 1.056 174 R CB 0.283 30.602 30.300 0.032 0.000 1.620 174 R HN 0.144 nan 8.270 nan 0.000 0.570 175 D N -0.491 119.948 120.400 0.064 0.000 2.863 175 D HA 0.105 4.745 4.640 0.000 0.000 0.245 175 D C 1.112 177.496 176.300 0.139 0.000 1.211 175 D CA -0.172 53.883 54.000 0.090 0.000 0.888 175 D CB 1.749 42.602 40.800 0.089 0.000 1.483 175 D HN 0.006 nan 8.370 nan 0.000 0.533 176 T N 0.545 115.222 114.554 0.206 0.000 2.962 176 T HA -0.044 4.306 4.350 0.000 0.000 0.270 176 T C 1.550 176.451 174.700 0.336 0.000 1.088 176 T CA 0.867 63.131 62.100 0.273 0.000 1.127 176 T CB -0.366 68.730 68.868 0.380 0.000 0.883 176 T HN 0.426 nan 8.240 nan 0.000 0.493 177 F N 0.712 120.670 119.950 0.013 0.000 2.717 177 F HA 0.393 4.920 4.527 0.000 0.000 0.297 177 F C 1.719 177.530 175.800 0.018 0.000 1.113 177 F CA -0.793 57.216 58.000 0.015 0.000 1.319 177 F CB 0.554 39.563 39.000 0.015 0.000 1.097 177 F HN 0.080 nan 8.300 nan 0.000 0.595 178 S N -0.874 114.939 115.700 0.189 0.000 2.666 178 S HA 0.541 5.011 4.470 0.000 0.000 0.279 178 S C 0.946 175.588 174.600 0.070 0.000 1.149 178 S CA 0.192 58.459 58.200 0.112 0.000 1.020 178 S CB 0.903 64.161 63.200 0.096 0.000 1.127 178 S HN 0.419 nan 8.310 nan 0.000 0.537 179 G N 1.450 110.282 108.800 0.054 0.000 2.132 179 G HA2 -0.192 3.768 3.960 0.000 0.000 0.228 179 G HA3 -0.192 3.768 3.960 0.000 0.000 0.228 179 G C -0.264 174.650 174.900 0.024 0.000 1.000 179 G CA -0.201 44.922 45.100 0.038 0.000 0.693 179 G HN 0.533 nan 8.290 nan 0.000 0.515 180 N N 1.148 119.860 118.700 0.019 0.000 2.457 180 N HA 0.544 5.284 4.740 0.000 0.000 0.250 180 N C 0.925 176.444 175.510 0.015 0.000 0.982 180 N CA 1.334 54.391 53.050 0.011 0.000 0.941 180 N CB 0.750 39.238 38.487 0.001 0.000 1.120 180 N HN 1.513 nan 8.380 nan 0.000 0.505 181 G N 2.745 111.553 108.800 0.014 0.000 2.992 181 G HA2 -0.230 3.730 3.960 0.000 0.000 0.340 181 G HA3 -0.230 3.730 3.960 0.000 0.000 0.340 181 G C -0.349 174.564 174.900 0.022 0.000 1.539 181 G CA 0.085 45.194 45.100 0.015 0.000 0.997 181 G HN 0.750 nan 8.290 nan 0.000 0.561 182 I N -1.099 119.485 120.570 0.024 0.000 2.934 182 I HA 0.820 4.990 4.170 0.000 0.000 0.306 182 I C -0.305 175.834 176.117 0.037 0.000 1.110 182 I CA -0.829 60.490 61.300 0.032 0.000 1.019 182 I CB 2.179 40.201 38.000 0.036 0.000 1.227 182 I HN 0.842 nan 8.210 nan 0.000 0.434 183 S N 5.783 121.507 115.700 0.041 0.000 2.569 183 S HA 0.756 5.226 4.470 0.000 0.000 0.280 183 S C -1.490 173.148 174.600 0.064 0.000 1.111 183 S CA -0.665 57.561 58.200 0.044 0.000 0.887 183 S CB 1.847 65.045 63.200 -0.002 0.000 1.095 183 S HN 0.597 nan 8.310 nan 0.000 0.476 184 L N 2.458 123.743 121.223 0.104 0.000 2.482 184 L HA 0.855 5.195 4.340 0.000 0.000 0.263 184 L C -1.277 175.525 176.870 -0.113 0.000 0.957 184 L CA -0.350 54.582 54.840 0.155 0.000 0.836 184 L CB 1.750 44.074 42.059 0.441 0.000 1.324 184 L HN 0.837 nan 8.230 nan 0.000 0.406 185 A N 3.844 126.508 122.820 -0.259 0.000 2.549 185 A HA 0.806 5.126 4.320 0.000 0.000 0.297 185 A C -1.871 175.500 177.584 -0.356 0.000 1.061 185 A CA -0.444 51.249 52.037 -0.573 0.000 0.690 185 A CB 2.221 21.009 19.000 -0.354 0.000 1.287 185 A HN 0.340 nan 8.150 nan 0.000 0.402 186 V N 2.453 122.120 119.914 -0.413 0.000 2.487 186 V HA 0.488 4.608 4.120 0.000 0.000 0.298 186 V C -0.570 175.444 176.094 -0.134 0.000 1.028 186 V CA -0.358 61.850 62.300 -0.153 0.000 0.860 186 V CB 1.341 33.150 31.823 -0.023 0.000 0.991 186 V HN 0.796 nan 8.190 nan 0.000 0.427 187 I N 2.654 123.181 120.570 -0.070 0.000 2.385 187 I HA 0.863 5.033 4.170 0.000 0.000 0.294 187 I C 0.116 176.212 176.117 -0.035 0.000 0.988 187 I CA 0.152 61.416 61.300 -0.059 0.000 1.265 187 I CB 1.619 39.616 38.000 -0.006 0.000 1.388 187 I HN 0.614 nan 8.210 nan 0.000 0.480 188 T N 2.948 117.429 114.554 -0.121 0.000 2.821 188 T HA 0.315 4.665 4.350 0.000 0.000 0.306 188 T C 0.743 175.137 174.700 -0.510 0.000 1.313 188 T CA -0.674 61.288 62.100 -0.229 0.000 1.012 188 T CB 1.159 69.903 68.868 -0.206 0.000 1.298 188 T HN 0.806 nan 8.240 nan 0.000 0.502 189 K N 1.910 121.578 120.400 -1.220 0.000 2.008 189 K HA -0.285 4.035 4.320 0.000 0.000 0.231 189 K C 1.113 177.403 176.600 -0.517 0.000 1.031 189 K CA 2.881 58.502 56.287 -1.110 0.000 0.995 189 K CB -1.506 30.440 32.500 -0.924 0.000 0.747 189 K HN 0.810 nan 8.250 nan 0.000 0.447 190 D N 0.611 120.779 120.400 -0.387 0.000 2.317 190 D HA 0.131 4.771 4.640 0.000 0.000 0.211 190 D C 1.152 177.234 176.300 -0.363 0.000 0.966 190 D CA 0.944 54.773 54.000 -0.284 0.000 0.876 190 D CB 0.216 40.925 40.800 -0.152 0.000 0.927 190 D HN 0.536 nan 8.370 nan 0.000 0.519 191 G N -1.573 106.993 108.800 -0.391 0.000 2.494 191 G HA2 0.467 4.427 3.960 0.000 0.000 0.308 191 G HA3 0.467 4.427 3.960 0.000 0.000 0.308 191 G C -1.925 172.821 174.900 -0.256 0.000 1.263 191 G CA -0.437 44.469 45.100 -0.323 0.000 0.840 191 G HN 0.103 nan 8.290 nan 0.000 0.479 192 V N 0.974 120.780 119.914 -0.179 0.000 2.516 192 V HA 0.352 4.473 4.120 0.000 0.000 0.271 192 V C -0.773 175.219 176.094 -0.170 0.000 0.992 192 V CA -0.885 61.321 62.300 -0.156 0.000 0.857 192 V CB 1.009 32.763 31.823 -0.116 0.000 1.047 192 V HN 0.562 nan 8.190 nan 0.000 0.455 193 K N 4.045 124.314 120.400 -0.219 0.000 2.349 193 K HA 0.538 4.858 4.320 0.000 0.000 0.288 193 K C -0.438 175.874 176.600 -0.480 0.000 1.058 193 K CA 0.125 56.247 56.287 -0.275 0.000 0.953 193 K CB 0.571 32.955 32.500 -0.194 0.000 0.997 193 K HN 0.611 nan 8.250 nan 0.000 0.477 194 I N 3.932 124.321 120.570 -0.302 0.000 2.297 194 I HA 0.256 4.426 4.170 0.000 0.000 0.291 194 I C -0.302 175.724 176.117 -0.151 0.000 1.033 194 I CA -0.454 60.676 61.300 -0.283 0.000 1.253 194 I CB 0.229 38.145 38.000 -0.140 0.000 1.396 194 I HN 0.369 nan 8.210 nan 0.000 0.476 195 F N 4.631 124.564 119.950 -0.027 0.000 2.472 195 F HA 0.157 4.684 4.527 0.000 0.000 0.364 195 F C 1.053 176.839 175.800 -0.024 0.000 1.090 195 F CA -0.615 57.371 58.000 -0.023 0.000 1.188 195 F CB 0.586 39.574 39.000 -0.020 0.000 1.105 195 F HN 0.458 nan 8.300 nan 0.000 0.536 196 E N 5.110 125.419 120.200 0.182 0.000 1.932 196 E HA -0.021 4.329 4.350 0.000 0.000 0.275 196 E C 0.550 177.189 176.600 0.064 0.000 1.159 196 E CA 0.070 56.521 56.400 0.086 0.000 0.905 196 E CB 0.128 29.861 29.700 0.056 0.000 1.059 196 E HN 0.661 nan 8.360 nan 0.000 0.400 197 D N 3.650 124.084 120.400 0.055 0.000 2.034 197 D HA -0.403 4.237 4.640 0.000 0.000 0.605 197 D C 1.497 177.805 176.300 0.014 0.000 0.732 197 D CA 2.750 56.769 54.000 0.032 0.000 1.697 197 D CB -0.547 40.264 40.800 0.019 0.000 0.219 197 D HN 0.729 nan 8.370 nan 0.000 0.339 198 E N 1.769 121.973 120.200 0.006 0.000 2.119 198 E HA -0.347 4.003 4.350 0.000 0.000 0.221 198 E C 1.878 178.462 176.600 -0.027 0.000 1.062 198 E CA 2.402 58.798 56.400 -0.008 0.000 0.894 198 E CB -0.773 28.924 29.700 -0.005 0.000 0.785 198 E HN 0.681 nan 8.360 nan 0.000 0.472 199 E N 1.319 121.499 120.200 -0.033 0.000 2.153 199 E HA -0.136 4.214 4.350 0.000 0.000 0.194 199 E C 2.307 178.821 176.600 -0.143 0.000 0.988 199 E CA 1.576 57.927 56.400 -0.081 0.000 0.811 199 E CB -0.546 29.104 29.700 -0.083 0.000 0.746 199 E HN 0.468 nan 8.360 nan 0.000 0.466 200 I N 1.572 122.067 120.570 -0.126 0.000 2.053 200 I HA -0.391 3.779 4.170 0.000 0.000 0.236 200 I C 2.733 178.780 176.117 -0.116 0.000 1.038 200 I CA 2.078 63.283 61.300 -0.158 0.000 1.304 200 I CB -0.822 37.157 38.000 -0.035 0.000 1.023 200 I HN 0.236 nan 8.210 nan 0.000 0.395 201 E N 2.106 122.268 120.200 -0.063 0.000 2.330 201 E HA -0.438 3.912 4.350 0.000 0.000 0.239 201 E C 1.999 178.564 176.600 -0.059 0.000 1.097 201 E CA 3.223 59.594 56.400 -0.047 0.000 1.031 201 E CB -0.326 29.354 29.700 -0.033 0.000 0.885 201 E HN 0.613 nan 8.360 nan 0.000 0.479 202 K N 0.470 120.828 120.400 -0.071 0.000 2.117 202 K HA -0.251 4.069 4.320 0.000 0.000 0.215 202 K C 2.116 178.676 176.600 -0.067 0.000 1.053 202 K CA 2.817 59.062 56.287 -0.069 0.000 0.935 202 K CB -0.763 31.684 32.500 -0.087 0.000 0.719 202 K HN 0.402 nan 8.250 nan 0.000 0.460 203 I N 0.300 120.820 120.570 -0.083 0.000 2.090 203 I HA -0.225 3.945 4.170 0.000 0.000 0.236 203 I C 2.399 178.487 176.117 -0.049 0.000 1.064 203 I CA 1.114 62.369 61.300 -0.074 0.000 1.324 203 I CB -0.463 37.482 38.000 -0.092 0.000 1.044 203 I HN 0.150 nan 8.210 nan 0.000 0.399 204 L N 1.070 122.268 121.223 -0.040 0.000 2.642 204 L HA -0.187 4.154 4.340 0.000 0.000 0.236 204 L C 1.399 178.254 176.870 -0.025 0.000 1.169 204 L CA 1.620 56.444 54.840 -0.027 0.000 0.851 204 L CB -0.829 41.218 42.059 -0.019 0.000 0.968 204 L HN 0.177 nan 8.230 nan 0.000 0.453 205 D N -1.699 118.683 120.400 -0.030 0.000 2.137 205 D HA -0.087 4.553 4.640 0.000 0.000 0.202 205 D C 2.233 178.517 176.300 -0.026 0.000 0.970 205 D CA 1.417 55.401 54.000 -0.026 0.000 0.837 205 D CB -0.059 40.723 40.800 -0.029 0.000 0.981 205 D HN 0.424 nan 8.370 nan 0.000 0.475 206 S N -0.920 114.761 115.700 -0.031 0.000 2.603 206 S HA 0.128 4.598 4.470 0.000 0.000 0.220 206 S C 0.990 175.574 174.600 -0.027 0.000 0.967 206 S CA -0.075 58.107 58.200 -0.030 0.000 0.920 206 S CB -0.142 63.037 63.200 -0.035 0.000 0.773 206 S HN 0.051 nan 8.310 nan 0.000 0.529 207 M N 0.534 120.118 119.600 -0.026 0.000 2.365 207 M HA 0.469 4.949 4.480 0.000 0.000 0.222 207 M C 0.702 176.991 176.300 -0.018 0.000 0.878 207 M CA -0.873 54.414 55.300 -0.022 0.000 1.637 207 M CB 0.260 32.847 32.600 -0.022 0.000 1.178 207 M HN -0.091 nan 8.290 nan 0.000 0.828 208 K N 0.000 120.391 120.400 -0.015 0.000 2.780 208 K HA 0.000 4.320 4.320 0.000 0.000 0.191 208 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 208 K CB 0.000 32.494 32.500 -0.011 0.000 1.064 208 K HN 0.000 nan 8.250 nan 0.000 0.543