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 2bty_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRIDTVNVLL EALPYIKEFY GKTFVIKFGG SAMKQENAKK AFIQDIILLK DATA SEQUENCE YTGIKPIIVH GGGPAISQMM KDLGIEPVFK NGHRVTDEKT MEIVEMVLVG DATA SEQUENCE KINKEIVMNL NLHGGRAVGI CGKDSKLIVA EKETKHGDIG YVGKVKKVNP DATA SEQUENCE EILHALIEND YIPVIAPVGI GEDGHSYNIN ADTAAAEIAK SLMAEKLILL DATA SEQUENCE TDVDGVLKDG KLISTLTPDE AEELIRDGTV TGGMIPKVEC AVSAVRGGVG DATA SEQUENCE AVHIINGGLE HAILLEIFSR KGIGTMIKEL EG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.300 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 R N 1.142 121.641 120.500 -0.002 0.000 2.189 2 R HA 0.100 4.449 4.340 0.015 0.000 0.223 2 R C 1.156 177.454 176.300 -0.004 0.000 1.092 2 R CA 1.322 57.420 56.100 -0.004 0.000 0.989 2 R CB -0.218 30.079 30.300 -0.004 0.000 0.876 2 R HN 0.595 nan 8.270 nan 0.000 0.457 3 I N 0.273 120.842 120.570 -0.001 0.000 2.876 3 I HA -0.113 4.066 4.170 0.015 0.000 0.264 3 I C 0.869 176.987 176.117 0.001 0.000 1.204 3 I CA 0.897 62.197 61.300 -0.001 0.000 1.485 3 I CB -0.315 37.686 38.000 0.001 0.000 1.103 3 I HN 0.024 nan 8.210 nan 0.000 0.446 4 D N 1.150 121.551 120.400 0.002 0.000 2.103 4 D HA -0.119 4.530 4.640 0.015 0.000 0.199 4 D C 2.208 178.508 176.300 0.001 0.000 0.978 4 D CA 1.416 55.418 54.000 0.004 0.000 0.829 4 D CB -0.286 40.517 40.800 0.005 0.000 0.981 4 D HN 0.110 nan 8.370 nan 0.000 0.464 5 T N 0.292 114.843 114.554 -0.004 0.000 2.684 5 T HA -0.130 4.230 4.350 0.015 0.000 0.267 5 T C 2.183 176.876 174.700 -0.011 0.000 1.036 5 T CA 0.949 63.043 62.100 -0.010 0.000 1.148 5 T CB -0.484 68.377 68.868 -0.012 0.000 0.863 5 T HN -0.052 nan 8.240 nan 0.000 0.436 6 V N 2.122 122.030 119.914 -0.009 0.000 2.255 6 V HA -0.259 3.871 4.120 0.015 0.000 0.247 6 V C 2.243 178.332 176.094 -0.009 0.000 1.051 6 V CA 1.895 64.189 62.300 -0.011 0.000 1.018 6 V CB -0.790 31.027 31.823 -0.010 0.000 0.641 6 V HN 0.556 nan 8.190 nan 0.000 0.445 7 N N -0.243 118.456 118.700 -0.003 0.000 2.058 7 N HA -0.163 4.586 4.740 0.015 0.000 0.191 7 N C 1.795 177.310 175.510 0.009 0.000 1.037 7 N CA 1.447 54.499 53.050 0.003 0.000 0.848 7 N CB -0.273 38.219 38.487 0.009 0.000 1.021 7 N HN 0.267 nan 8.380 nan 0.000 0.422 8 V N 1.800 121.722 119.914 0.012 0.000 2.324 8 V HA -0.228 3.901 4.120 0.015 0.000 0.250 8 V C 2.160 178.264 176.094 0.015 0.000 1.060 8 V CA 1.524 63.837 62.300 0.022 0.000 1.042 8 V CB -0.481 31.349 31.823 0.012 0.000 0.650 8 V HN 0.313 nan 8.190 nan 0.000 0.450 9 L N -1.164 120.055 121.223 -0.007 0.000 2.072 9 L HA -0.089 4.260 4.340 0.015 0.000 0.205 9 L C 2.285 179.140 176.870 -0.024 0.000 1.079 9 L CA 1.197 56.026 54.840 -0.020 0.000 0.752 9 L CB -0.404 41.638 42.059 -0.029 0.000 0.906 9 L HN 0.279 nan 8.230 nan 0.000 0.436 10 L N -0.514 120.694 121.223 -0.026 0.000 2.353 10 L HA -0.188 4.161 4.340 0.015 0.000 0.220 10 L C 2.334 179.165 176.870 -0.066 0.000 1.133 10 L CA 1.010 55.824 54.840 -0.043 0.000 0.798 10 L CB -0.276 41.763 42.059 -0.034 0.000 0.922 10 L HN 0.357 nan 8.230 nan 0.000 0.445 11 E N -0.244 119.934 120.200 -0.037 0.000 2.045 11 E HA -0.069 4.290 4.350 0.015 0.000 0.190 11 E C 2.311 178.863 176.600 -0.080 0.000 0.968 11 E CA 0.807 57.177 56.400 -0.050 0.000 0.813 11 E CB 0.008 29.741 29.700 0.056 0.000 0.780 11 E HN 0.409 nan 8.360 nan 0.000 0.455 12 A N 1.610 124.478 122.820 0.080 0.000 1.858 12 A HA -0.172 4.157 4.320 0.015 0.000 0.216 12 A C 2.201 179.866 177.584 0.135 0.000 1.190 12 A CA 1.075 53.258 52.037 0.243 0.000 0.617 12 A CB -0.930 18.186 19.000 0.194 0.000 0.827 12 A HN 0.190 nan 8.150 nan 0.000 0.443 13 L N -0.696 120.536 121.223 0.015 0.000 2.103 13 L HA -0.211 4.138 4.340 0.015 0.000 0.215 13 L C -0.427 176.416 176.870 -0.045 0.000 1.080 13 L CA 1.885 56.721 54.840 -0.008 0.000 0.764 13 L CB -1.705 40.331 42.059 -0.039 0.000 0.890 13 L HN 0.283 nan 8.230 nan 0.000 0.435 14 P HA -0.162 nan 4.420 nan 0.000 0.216 14 P C 1.387 178.542 177.300 -0.241 0.000 1.153 14 P CA 1.337 64.291 63.100 -0.244 0.000 0.844 14 P CB -0.015 31.454 31.700 -0.384 0.000 0.787 15 Y N -1.113 119.116 120.300 -0.117 0.000 2.274 15 Y HA -0.149 4.410 4.550 0.016 0.000 0.290 15 Y C 2.230 178.001 175.900 -0.215 0.000 1.145 15 Y CA 0.025 57.888 58.100 -0.396 0.000 1.203 15 Y CB -0.601 37.679 38.460 -0.300 0.000 0.984 15 Y HN -0.098 nan 8.280 nan 0.000 0.533 16 I N 0.759 121.469 120.570 0.233 0.000 2.286 16 I HA -0.301 3.879 4.170 0.015 0.000 0.248 16 I C 2.382 178.619 176.117 0.200 0.000 1.115 16 I CA 1.570 63.050 61.300 0.299 0.000 1.392 16 I CB -0.867 37.262 38.000 0.214 0.000 1.065 16 I HN 0.289 nan 8.210 nan 0.000 0.418 17 K N 1.640 122.089 120.400 0.082 0.000 2.025 17 K HA -0.212 4.118 4.320 0.015 0.000 0.207 17 K C 1.952 178.616 176.600 0.106 0.000 1.049 17 K CA 1.814 58.138 56.287 0.062 0.000 0.933 17 K CB -0.003 32.494 32.500 -0.005 0.000 0.714 17 K HN 0.494 nan 8.250 nan 0.000 0.438 18 E N -0.870 119.349 120.200 0.032 0.000 2.371 18 E HA -0.074 4.285 4.350 0.015 0.000 0.194 18 E C 1.281 178.044 176.600 0.270 0.000 1.012 18 E CA 0.445 56.889 56.400 0.073 0.000 0.860 18 E CB -0.123 29.559 29.700 -0.030 0.000 0.811 18 E HN 0.391 nan 8.360 nan 0.000 0.502 19 F N -0.012 120.066 119.950 0.213 0.000 2.749 19 F HA 0.140 4.676 4.527 0.016 0.000 0.300 19 F C 0.430 176.281 175.800 0.085 0.000 1.103 19 F CA -1.056 57.046 58.000 0.169 0.000 1.342 19 F CB 0.347 39.449 39.000 0.170 0.000 1.098 19 F HN 0.009 nan 8.300 nan 0.000 0.586 20 Y N 1.703 122.136 120.300 0.222 0.000 2.721 20 Y HA 0.236 4.795 4.550 0.016 0.000 0.329 20 Y C 1.148 177.104 175.900 0.094 0.000 1.211 20 Y CA 0.630 58.803 58.100 0.123 0.000 1.512 20 Y CB 0.405 38.919 38.460 0.091 0.000 1.249 20 Y HN 0.319 nan 8.280 nan 0.000 0.549 21 G N 3.692 112.043 108.800 -0.748 0.000 2.234 21 G HA2 -0.276 3.693 3.960 0.015 0.000 0.260 21 G HA3 -0.276 3.693 3.960 0.015 0.000 0.260 21 G C 0.332 175.122 174.900 -0.183 0.000 0.987 21 G CA 0.306 45.117 45.100 -0.482 0.000 0.625 21 G HN 0.522 nan 8.290 nan 0.000 0.532 22 K N 0.903 121.246 120.400 -0.095 0.000 2.120 22 K HA 0.614 4.943 4.320 0.015 0.000 0.245 22 K C 0.339 176.899 176.600 -0.067 0.000 1.024 22 K CA 0.040 56.327 56.287 -0.000 0.000 0.906 22 K CB 0.218 32.809 32.500 0.151 0.000 1.051 22 K HN 0.167 nan 8.250 nan 0.000 0.491 23 T N 1.329 115.918 114.554 0.058 0.000 2.823 23 T HA 0.548 4.907 4.350 0.015 0.000 0.279 23 T C -0.358 174.549 174.700 0.344 0.000 0.998 23 T CA -0.463 61.680 62.100 0.072 0.000 0.994 23 T CB 0.271 69.158 68.868 0.032 0.000 0.960 23 T HN 0.241 nan 8.240 nan 0.000 0.448 24 F N 1.714 121.593 119.950 -0.118 0.000 2.493 24 F HA 0.520 5.056 4.527 0.015 0.000 0.329 24 F C -0.133 175.621 175.800 -0.077 0.000 1.126 24 F CA -1.272 56.652 58.000 -0.126 0.000 0.937 24 F CB 1.799 40.696 39.000 -0.172 0.000 1.146 24 F HN 0.158 nan 8.300 nan 0.000 0.442 25 V N 5.327 125.302 119.914 0.101 0.000 2.427 25 V HA 0.418 4.547 4.120 0.015 0.000 0.286 25 V C -0.052 176.087 176.094 0.076 0.000 1.034 25 V CA -0.517 61.822 62.300 0.064 0.000 0.893 25 V CB 1.776 33.615 31.823 0.026 0.000 0.982 25 V HN 0.533 nan 8.190 nan 0.000 0.452 26 I N 4.364 125.001 120.570 0.110 0.000 2.447 26 I HA 0.394 4.573 4.170 0.015 0.000 0.287 26 I C -0.370 175.865 176.117 0.197 0.000 1.023 26 I CA -0.964 60.435 61.300 0.165 0.000 1.083 26 I CB 2.064 40.204 38.000 0.234 0.000 1.245 26 I HN 0.459 nan 8.210 nan 0.000 0.434 27 K N 6.735 127.236 120.400 0.169 0.000 2.273 27 K HA 0.196 4.525 4.320 0.015 0.000 0.287 27 K C -0.897 175.822 176.600 0.197 0.000 1.089 27 K CA 0.013 56.391 56.287 0.151 0.000 0.909 27 K CB 0.100 32.649 32.500 0.082 0.000 1.123 27 K HN 0.327 nan 8.250 nan 0.000 0.473 28 F N 5.114 125.059 119.950 -0.009 0.000 2.566 28 F HA 0.377 4.913 4.527 0.015 0.000 0.349 28 F C 0.820 176.545 175.800 -0.125 0.000 1.245 28 F CA -0.525 57.367 58.000 -0.181 0.000 1.169 28 F CB -0.340 38.553 39.000 -0.178 0.000 1.470 28 F HN 0.683 nan 8.300 nan 0.000 0.634 29 G N 2.465 111.124 108.800 -0.234 0.000 2.516 29 G HA2 0.316 4.285 3.960 0.015 0.000 0.276 29 G HA3 0.316 4.285 3.960 0.015 0.000 0.276 29 G C 1.094 175.767 174.900 -0.378 0.000 1.390 29 G CA -0.192 44.769 45.100 -0.231 0.000 1.050 29 G HN 0.716 nan 8.290 nan 0.000 0.519 30 G N -1.055 107.601 108.800 -0.240 0.000 2.403 30 G HA2 -0.115 3.855 3.960 0.015 0.000 0.216 30 G HA3 -0.115 3.855 3.960 0.015 0.000 0.216 30 G C 2.050 176.805 174.900 -0.241 0.000 1.154 30 G CA 1.631 46.592 45.100 -0.233 0.000 0.784 30 G HN 0.717 nan 8.290 nan 0.000 0.538 31 S N 1.310 116.894 115.700 -0.194 0.000 2.398 31 S HA -0.113 4.366 4.470 0.015 0.000 0.220 31 S C 2.668 177.156 174.600 -0.188 0.000 1.038 31 S CA 2.177 60.286 58.200 -0.151 0.000 1.080 31 S CB -0.790 62.350 63.200 -0.101 0.000 1.039 31 S HN 0.643 nan 8.310 nan 0.000 0.419 32 A N 0.677 123.360 122.820 -0.229 0.000 2.225 32 A HA 0.067 4.396 4.320 0.015 0.000 0.215 32 A C 2.090 179.470 177.584 -0.339 0.000 1.164 32 A CA 1.464 53.373 52.037 -0.213 0.000 0.710 32 A CB -0.626 18.278 19.000 -0.161 0.000 0.780 32 A HN 0.722 nan 8.150 nan 0.000 0.473 33 M N -2.011 117.272 119.600 -0.529 0.000 2.502 33 M HA 0.077 4.566 4.480 0.015 0.000 0.243 33 M C 1.626 177.792 176.300 -0.223 0.000 1.130 33 M CA 0.892 55.872 55.300 -0.534 0.000 1.055 33 M CB 0.093 32.253 32.600 -0.734 0.000 1.457 33 M HN 0.305 nan 8.290 nan 0.000 0.488 34 K N 0.647 120.946 120.400 -0.169 0.000 2.107 34 K HA 0.068 4.398 4.320 0.015 0.000 0.211 34 K C 0.085 176.653 176.600 -0.053 0.000 1.024 34 K CA 0.913 57.141 56.287 -0.097 0.000 0.953 34 K CB 0.099 32.545 32.500 -0.090 0.000 0.831 34 K HN 0.021 nan 8.250 nan 0.000 0.454 35 Q N 2.452 122.226 119.800 -0.043 0.000 2.301 35 Q HA 0.014 4.363 4.340 0.015 0.000 0.262 35 Q C 0.269 176.264 176.000 -0.008 0.000 1.168 35 Q CA 0.318 56.107 55.803 -0.022 0.000 0.908 35 Q CB 0.770 29.496 28.738 -0.020 0.000 1.348 35 Q HN 0.225 nan 8.270 nan 0.000 0.441 36 E N 2.141 122.341 120.200 -0.001 0.000 2.368 36 E HA -0.334 4.026 4.350 0.015 0.000 0.222 36 E C 0.416 177.022 176.600 0.011 0.000 1.099 36 E CA 1.672 58.079 56.400 0.012 0.000 0.885 36 E CB 0.120 29.827 29.700 0.011 0.000 0.754 36 E HN 0.663 nan 8.360 nan 0.000 0.466 37 N N -1.286 117.413 118.700 -0.002 0.000 2.415 37 N HA 0.064 4.813 4.740 0.015 0.000 0.176 37 N C 1.624 177.117 175.510 -0.028 0.000 1.042 37 N CA 0.507 53.546 53.050 -0.019 0.000 0.902 37 N CB 0.123 38.596 38.487 -0.023 0.000 0.986 37 N HN 0.126 nan 8.380 nan 0.000 0.447 38 A N 1.749 124.565 122.820 -0.006 0.000 1.929 38 A HA -0.123 4.206 4.320 0.015 0.000 0.216 38 A C 2.071 179.700 177.584 0.075 0.000 1.176 38 A CA 1.100 53.146 52.037 0.014 0.000 0.628 38 A CB -0.257 18.747 19.000 0.006 0.000 0.816 38 A HN 0.142 nan 8.150 nan 0.000 0.444 39 K N -0.056 120.390 120.400 0.076 0.000 2.097 39 K HA -0.095 4.234 4.320 0.015 0.000 0.205 39 K C 1.999 178.697 176.600 0.163 0.000 1.050 39 K CA 1.459 57.841 56.287 0.157 0.000 0.938 39 K CB -0.162 32.407 32.500 0.115 0.000 0.718 39 K HN 0.365 nan 8.250 nan 0.000 0.442 40 K N 0.066 120.507 120.400 0.068 0.000 2.057 40 K HA -0.103 4.226 4.320 0.015 0.000 0.207 40 K C 2.129 178.716 176.600 -0.022 0.000 1.049 40 K CA 1.246 57.543 56.287 0.017 0.000 0.931 40 K CB -0.141 32.347 32.500 -0.019 0.000 0.714 40 K HN 0.241 nan 8.250 nan 0.000 0.440 41 A N 0.779 123.554 122.820 -0.075 0.000 1.902 41 A HA -0.184 4.145 4.320 0.015 0.000 0.217 41 A C 1.967 179.572 177.584 0.035 0.000 1.181 41 A CA 1.175 53.090 52.037 -0.203 0.000 0.623 41 A CB -0.689 18.028 19.000 -0.473 0.000 0.818 41 A HN 0.356 nan 8.150 nan 0.000 0.443 42 F N 0.643 120.601 119.950 0.013 0.000 2.069 42 F HA -0.169 4.367 4.527 0.016 0.000 0.298 42 F C 1.982 177.781 175.800 -0.001 0.000 1.113 42 F CA 1.944 59.984 58.000 0.068 0.000 1.214 42 F CB -0.217 38.898 39.000 0.192 0.000 0.978 42 F HN 0.168 nan 8.300 nan 0.000 0.474 43 I N -0.066 120.588 120.570 0.140 0.000 2.567 43 I HA -0.304 3.875 4.170 0.015 0.000 0.257 43 I C 2.376 178.414 176.117 -0.132 0.000 1.184 43 I CA 1.435 62.736 61.300 0.001 0.000 1.451 43 I CB -0.516 37.518 38.000 0.057 0.000 1.089 43 I HN 0.368 nan 8.210 nan 0.000 0.441 44 Q N 0.725 120.450 119.800 -0.124 0.000 2.062 44 Q HA -0.177 4.172 4.340 0.015 0.000 0.196 44 Q C 1.750 177.660 176.000 -0.149 0.000 0.967 44 Q CA 1.263 56.985 55.803 -0.136 0.000 0.832 44 Q CB 0.205 28.929 28.738 -0.023 0.000 0.899 44 Q HN 0.405 nan 8.270 nan 0.000 0.442 45 D N 0.731 121.062 120.400 -0.115 0.000 2.123 45 D HA -0.179 4.470 4.640 0.015 0.000 0.196 45 D C 1.901 178.069 176.300 -0.221 0.000 0.992 45 D CA 0.946 54.865 54.000 -0.134 0.000 0.833 45 D CB -0.050 40.676 40.800 -0.123 0.000 0.954 45 D HN 0.300 nan 8.370 nan 0.000 0.455 46 I N 1.406 121.771 120.570 -0.341 0.000 2.208 46 I HA -0.233 3.946 4.170 0.015 0.000 0.245 46 I C 2.358 178.333 176.117 -0.237 0.000 1.097 46 I CA 0.808 61.926 61.300 -0.303 0.000 1.363 46 I CB -0.796 37.011 38.000 -0.321 0.000 1.051 46 I HN 0.014 nan 8.210 nan 0.000 0.413 47 I N 0.490 120.898 120.570 -0.269 0.000 2.226 47 I HA -0.239 3.941 4.170 0.015 0.000 0.245 47 I C 2.648 178.410 176.117 -0.591 0.000 1.100 47 I CA 1.332 62.400 61.300 -0.388 0.000 1.374 47 I CB -1.369 36.383 38.000 -0.414 0.000 1.057 47 I HN 0.193 nan 8.210 nan 0.000 0.413 48 L N -0.269 120.678 121.223 -0.459 0.000 2.201 48 L HA -0.166 4.184 4.340 0.015 0.000 0.212 48 L C 2.570 179.374 176.870 -0.110 0.000 1.105 48 L CA 0.808 55.441 54.840 -0.346 0.000 0.775 48 L CB -0.454 41.482 42.059 -0.206 0.000 0.913 48 L HN 0.204 nan 8.230 nan 0.000 0.440 49 L N -0.140 121.036 121.223 -0.078 0.000 2.046 49 L HA -0.242 4.108 4.340 0.015 0.000 0.208 49 L C 2.716 179.559 176.870 -0.046 0.000 1.077 49 L CA 1.366 56.197 54.840 -0.014 0.000 0.747 49 L CB -0.476 41.513 42.059 -0.116 0.000 0.896 49 L HN 0.265 nan 8.230 nan 0.000 0.432 50 K N -0.578 119.773 120.400 -0.082 0.000 2.097 50 K HA -0.208 4.121 4.320 0.015 0.000 0.206 50 K C 2.228 178.928 176.600 0.167 0.000 1.049 50 K CA 1.384 57.666 56.287 -0.008 0.000 0.933 50 K CB -0.060 32.429 32.500 -0.019 0.000 0.717 50 K HN 0.147 nan 8.250 nan 0.000 0.442 51 Y N 0.857 121.148 120.300 -0.015 0.000 2.352 51 Y HA -0.114 4.445 4.550 0.016 0.000 0.292 51 Y C 2.437 178.357 175.900 0.033 0.000 1.136 51 Y CA 1.451 59.550 58.100 -0.001 0.000 1.227 51 Y CB -0.953 37.495 38.460 -0.020 0.000 0.991 51 Y HN 0.267 nan 8.280 nan 0.000 0.545 52 T N -4.064 110.622 114.554 0.221 0.000 3.129 52 T HA 0.376 4.735 4.350 0.015 0.000 0.251 52 T C 1.672 176.535 174.700 0.272 0.000 1.117 52 T CA 0.616 62.849 62.100 0.221 0.000 1.034 52 T CB -0.165 68.862 68.868 0.265 0.000 0.968 52 T HN 0.413 nan 8.240 nan 0.000 0.526 53 G N 1.006 109.903 108.800 0.162 0.000 2.159 53 G HA2 -0.161 3.808 3.960 0.015 0.000 0.227 53 G HA3 -0.161 3.808 3.960 0.015 0.000 0.227 53 G C -0.045 174.702 174.900 -0.256 0.000 0.986 53 G CA -0.164 44.928 45.100 -0.014 0.000 0.651 53 G HN 0.619 nan 8.290 nan 0.000 0.523 54 I N 0.890 121.350 120.570 -0.185 0.000 2.612 54 I HA 0.350 4.529 4.170 0.015 0.000 0.295 54 I C 0.246 176.180 176.117 -0.306 0.000 1.011 54 I CA -0.508 60.573 61.300 -0.366 0.000 1.326 54 I CB 1.021 38.645 38.000 -0.626 0.000 1.427 54 I HN -0.186 nan 8.210 nan 0.000 0.537 55 K N 6.262 126.480 120.400 -0.304 0.000 2.354 55 K HA 0.382 4.711 4.320 0.015 0.000 0.257 55 K C -2.534 173.973 176.600 -0.155 0.000 1.062 55 K CA -1.639 54.541 56.287 -0.179 0.000 0.971 55 K CB 1.072 33.502 32.500 -0.117 0.000 1.305 55 K HN 0.259 nan 8.250 nan 0.000 0.449 56 P HA 0.401 nan 4.420 nan 0.000 0.282 56 P C -0.326 176.965 177.300 -0.016 0.000 1.249 56 P CA -0.473 62.588 63.100 -0.065 0.000 0.806 56 P CB 1.368 33.017 31.700 -0.085 0.000 0.984 57 I N 3.127 123.709 120.570 0.020 0.000 2.499 57 I HA 0.411 4.591 4.170 0.015 0.000 0.288 57 I C 0.066 176.214 176.117 0.051 0.000 1.048 57 I CA -0.880 60.434 61.300 0.023 0.000 1.062 57 I CB 2.046 40.050 38.000 0.008 0.000 1.238 57 I HN 0.137 nan 8.210 nan 0.000 0.426 58 I N 6.451 127.055 120.570 0.056 0.000 2.404 58 I HA 0.427 4.607 4.170 0.015 0.000 0.293 58 I C -0.710 175.455 176.117 0.081 0.000 0.992 58 I CA -0.882 60.473 61.300 0.092 0.000 1.149 58 I CB 2.156 40.212 38.000 0.094 0.000 1.315 58 I HN 0.152 nan 8.210 nan 0.000 0.446 59 V N 5.748 125.718 119.914 0.093 0.000 2.378 59 V HA 0.293 4.423 4.120 0.015 0.000 0.288 59 V C -0.443 175.713 176.094 0.103 0.000 1.016 59 V CA -0.678 61.640 62.300 0.030 0.000 0.840 59 V CB 1.133 32.960 31.823 0.006 0.000 0.994 59 V HN 0.806 nan 8.190 nan 0.000 0.431 60 H N 2.535 121.672 119.070 0.111 0.000 2.559 60 H HA 0.923 5.488 4.556 0.015 0.000 0.343 60 H C 0.294 175.663 175.328 0.070 0.000 1.209 60 H CA -0.139 55.995 56.048 0.142 0.000 1.287 60 H CB 1.628 31.507 29.762 0.194 0.000 1.650 60 H HN 0.634 nan 8.280 nan 0.000 0.567 61 G N -1.356 107.604 108.800 0.268 0.000 2.990 61 G HA2 0.561 4.530 3.960 0.015 0.000 0.208 61 G HA3 0.561 4.530 3.960 0.015 0.000 0.208 61 G C -0.206 174.806 174.900 0.188 0.000 1.334 61 G CA -0.622 44.568 45.100 0.149 0.000 1.024 61 G HN 0.941 nan 8.290 nan 0.000 0.574 62 G N -2.694 106.151 108.800 0.075 0.000 3.420 62 G HA2 0.610 4.580 3.960 0.015 0.000 0.183 62 G HA3 0.610 4.580 3.960 0.015 0.000 0.183 62 G C 0.726 175.625 174.900 -0.001 0.000 1.315 62 G CA 1.062 46.190 45.100 0.047 0.000 0.958 62 G HN 2.124 nan 8.290 nan 0.000 0.745 63 G N 0.440 109.238 108.800 -0.004 0.000 3.298 63 G HA2 -0.169 3.800 3.960 0.015 0.000 0.260 63 G HA3 -0.169 3.800 3.960 0.015 0.000 0.260 63 G C -0.971 173.918 174.900 -0.019 0.000 1.681 63 G CA 0.877 45.967 45.100 -0.018 0.000 1.094 63 G HN 0.668 nan 8.290 nan 0.000 0.575 64 P HA -0.063 nan 4.420 nan 0.000 0.212 64 P C 2.359 179.649 177.300 -0.017 0.000 1.174 64 P CA 3.568 66.653 63.100 -0.024 0.000 0.934 64 P CB -0.503 31.176 31.700 -0.034 0.000 0.791 65 A N -0.989 121.820 122.820 -0.019 0.000 1.958 65 A HA -0.247 4.082 4.320 0.015 0.000 0.221 65 A C 2.256 179.836 177.584 -0.008 0.000 1.178 65 A CA 1.931 53.959 52.037 -0.014 0.000 0.642 65 A CB -1.688 17.302 19.000 -0.016 0.000 0.816 65 A HN 0.135 nan 8.150 nan 0.000 0.453 66 I N -0.537 120.029 120.570 -0.005 0.000 2.110 66 I HA -0.217 3.962 4.170 0.015 0.000 0.236 66 I C 2.705 178.820 176.117 -0.003 0.000 1.068 66 I CA 1.597 62.895 61.300 -0.002 0.000 1.333 66 I CB -0.902 37.097 38.000 -0.001 0.000 1.054 66 I HN 0.272 nan 8.210 nan 0.000 0.402 67 S N 0.459 116.157 115.700 -0.003 0.000 2.380 67 S HA -0.322 4.157 4.470 0.015 0.000 0.229 67 S C 1.891 176.494 174.600 0.004 0.000 1.043 67 S CA 1.890 60.092 58.200 0.002 0.000 1.038 67 S CB -0.456 62.745 63.200 0.002 0.000 0.872 67 S HN 0.405 nan 8.310 nan 0.000 0.456 68 Q N 0.444 120.243 119.800 -0.001 0.000 2.224 68 Q HA 0.085 4.435 4.340 0.015 0.000 0.203 68 Q C 1.911 177.912 176.000 0.000 0.000 0.970 68 Q CA 1.115 56.917 55.803 -0.001 0.000 0.865 68 Q CB -0.332 28.404 28.738 -0.005 0.000 0.922 68 Q HN 0.466 nan 8.270 nan 0.000 0.445 69 M N -1.122 118.477 119.600 -0.001 0.000 2.334 69 M HA 0.029 4.519 4.480 0.015 0.000 0.266 69 M C 1.264 177.565 176.300 0.002 0.000 1.082 69 M CA 1.073 56.372 55.300 -0.000 0.000 1.141 69 M CB -0.111 32.488 32.600 -0.002 0.000 1.380 69 M HN 0.176 nan 8.290 nan 0.000 0.440 70 M N 0.333 119.936 119.600 0.003 0.000 2.315 70 M HA -0.252 4.237 4.480 0.015 0.000 0.264 70 M C 1.970 178.276 176.300 0.010 0.000 1.075 70 M CA 1.991 57.295 55.300 0.007 0.000 1.093 70 M CB -1.609 30.998 32.600 0.012 0.000 1.251 70 M HN 0.167 nan 8.290 nan 0.000 0.449 71 K N 0.246 120.653 120.400 0.013 0.000 2.144 71 K HA -0.223 4.106 4.320 0.015 0.000 0.209 71 K C 1.528 178.133 176.600 0.008 0.000 1.047 71 K CA 1.821 58.116 56.287 0.013 0.000 0.927 71 K CB -0.408 32.100 32.500 0.014 0.000 0.716 71 K HN 0.337 nan 8.250 nan 0.000 0.454 72 D N 0.366 120.769 120.400 0.005 0.000 2.219 72 D HA -0.088 4.561 4.640 0.015 0.000 0.205 72 D C 1.145 177.447 176.300 0.003 0.000 0.970 72 D CA 0.713 54.715 54.000 0.003 0.000 0.851 72 D CB 0.030 40.831 40.800 0.001 0.000 0.943 72 D HN 0.004 nan 8.370 nan 0.000 0.488 73 L N -0.359 120.866 121.223 0.003 0.000 2.645 73 L HA 0.266 4.615 4.340 0.015 0.000 0.234 73 L C 1.408 178.281 176.870 0.005 0.000 1.165 73 L CA 0.398 55.240 54.840 0.003 0.000 0.944 73 L CB -0.443 41.617 42.059 0.002 0.000 1.149 73 L HN 0.162 nan 8.230 nan 0.000 0.446 74 G N 0.033 108.837 108.800 0.007 0.000 2.175 74 G HA2 -0.314 3.656 3.960 0.015 0.000 0.265 74 G HA3 -0.314 3.656 3.960 0.015 0.000 0.265 74 G C 0.476 175.384 174.900 0.013 0.000 0.979 74 G CA 0.623 45.728 45.100 0.009 0.000 0.663 74 G HN 0.378 nan 8.290 nan 0.000 0.533 75 I N 1.664 122.243 120.570 0.014 0.000 2.354 75 I HA 0.351 4.531 4.170 0.015 0.000 0.292 75 I C 0.220 176.354 176.117 0.028 0.000 0.989 75 I CA -0.972 60.340 61.300 0.020 0.000 1.188 75 I CB 1.301 39.310 38.000 0.016 0.000 1.342 75 I HN 0.172 nan 8.210 nan 0.000 0.457 76 E N 7.009 127.233 120.200 0.040 0.000 2.249 76 E HA 0.362 4.722 4.350 0.015 0.000 0.280 76 E C -2.624 174.028 176.600 0.088 0.000 1.016 76 E CA -2.635 53.801 56.400 0.060 0.000 0.830 76 E CB 0.281 30.017 29.700 0.059 0.000 1.081 76 E HN 0.215 nan 8.360 nan 0.000 0.395 77 P HA -0.045 nan 4.420 nan 0.000 0.250 77 P C -0.353 177.098 177.300 0.252 0.000 1.161 77 P CA 0.215 63.402 63.100 0.144 0.000 0.863 77 P CB 0.146 31.986 31.700 0.234 0.000 0.827 78 V N 5.025 124.987 119.914 0.080 0.000 2.924 78 V HA 0.219 4.349 4.120 0.015 0.000 0.305 78 V C 0.470 176.558 176.094 -0.009 0.000 1.073 78 V CA 0.666 63.041 62.300 0.125 0.000 1.098 78 V CB -0.051 31.794 31.823 0.037 0.000 1.000 78 V HN 0.329 nan 8.190 nan 0.000 0.484 79 F N 1.453 121.413 119.950 0.016 0.000 2.675 79 F HA 0.631 5.167 4.527 0.016 0.000 0.324 79 F C 0.655 176.467 175.800 0.020 0.000 1.106 79 F CA -0.867 57.147 58.000 0.023 0.000 0.970 79 F CB 1.969 40.983 39.000 0.024 0.000 1.385 79 F HN 0.360 nan 8.300 nan 0.000 0.489 80 K N -0.414 120.107 120.400 0.201 0.000 3.118 80 K HA 0.235 4.565 4.320 0.015 0.000 0.239 80 K C -0.932 175.742 176.600 0.123 0.000 2.173 80 K CA -0.358 55.998 56.287 0.115 0.000 1.423 80 K CB 0.917 33.450 32.500 0.056 0.000 2.463 80 K HN 0.500 nan 8.250 nan 0.000 0.515 81 N N -1.227 117.546 118.700 0.121 0.000 8.315 81 N HA 0.003 4.752 4.740 0.015 0.000 0.058 81 N C -0.915 174.659 175.510 0.106 0.000 0.808 81 N CA 0.818 53.951 53.050 0.138 0.000 1.355 81 N CB 1.032 39.591 38.487 0.120 0.000 1.077 81 N HN 0.514 nan 8.380 nan 0.000 1.424 82 G N 1.311 110.195 108.800 0.140 0.000 4.106 82 G HA2 0.088 4.057 3.960 0.015 0.000 0.220 82 G HA3 0.088 4.057 3.960 0.015 0.000 0.220 82 G C -0.093 174.866 174.900 0.098 0.000 0.853 82 G CA 0.459 45.629 45.100 0.117 0.000 0.920 82 G HN 0.792 nan 8.290 nan 0.000 0.715 83 H N -1.085 118.062 119.070 0.128 0.000 2.893 83 H HA 0.059 4.624 4.556 0.015 0.000 0.238 83 H C 0.173 175.511 175.328 0.016 0.000 1.505 83 H CA -0.769 55.354 56.048 0.125 0.000 1.148 83 H CB -0.155 29.593 29.762 -0.022 0.000 1.654 83 H HN 0.338 nan 8.280 nan 0.000 0.579 84 R N 1.165 121.569 120.500 -0.161 0.000 2.954 84 R HA 0.530 4.879 4.340 0.015 0.000 0.276 84 R C -0.568 175.504 176.300 -0.381 0.000 1.218 84 R CA -0.339 55.253 56.100 -0.846 0.000 1.149 84 R CB 0.171 30.032 30.300 -0.731 0.000 1.112 84 R HN 0.136 nan 8.270 nan 0.000 0.577 85 V N -1.042 118.634 119.914 -0.398 0.000 3.012 85 V HA 0.265 4.394 4.120 0.015 0.000 0.307 85 V C -0.763 175.249 176.094 -0.136 0.000 1.166 85 V CA -0.889 61.302 62.300 -0.182 0.000 0.974 85 V CB 2.482 34.233 31.823 -0.120 0.000 1.040 85 V HN 0.905 nan 8.190 nan 0.000 0.428 86 T N 1.951 116.472 114.554 -0.055 0.000 3.427 86 T HA 0.291 4.651 4.350 0.015 0.000 0.306 86 T C -0.246 174.514 174.700 0.100 0.000 1.733 86 T CA -0.597 61.506 62.100 0.006 0.000 1.599 86 T CB -0.401 68.487 68.868 0.035 0.000 0.964 86 T HN 0.965 nan 8.240 nan 0.000 0.701 87 D N 0.161 120.603 120.400 0.071 0.000 2.354 87 D HA 0.065 4.714 4.640 0.015 0.000 0.238 87 D C 1.437 177.850 176.300 0.188 0.000 1.250 87 D CA -0.518 53.568 54.000 0.143 0.000 0.911 87 D CB 0.929 41.770 40.800 0.069 0.000 1.163 87 D HN 0.093 nan 8.370 nan 0.000 0.456 88 E N -0.002 120.339 120.200 0.235 0.000 2.136 88 E HA -0.341 4.018 4.350 0.015 0.000 0.202 88 E C 1.632 178.228 176.600 -0.006 0.000 1.019 88 E CA 1.944 58.370 56.400 0.043 0.000 0.819 88 E CB -0.118 29.623 29.700 0.068 0.000 0.739 88 E HN 0.480 nan 8.360 nan 0.000 0.458 89 K N -0.789 119.623 120.400 0.020 0.000 2.062 89 K HA -0.021 4.308 4.320 0.015 0.000 0.205 89 K C 2.015 178.613 176.600 -0.004 0.000 1.051 89 K CA 1.938 58.225 56.287 0.002 0.000 0.941 89 K CB -0.618 31.888 32.500 0.010 0.000 0.719 89 K HN 0.173 nan 8.250 nan 0.000 0.440 90 T N 0.801 115.359 114.554 0.007 0.000 2.821 90 T HA -0.129 4.231 4.350 0.015 0.000 0.267 90 T C 1.632 176.327 174.700 -0.009 0.000 1.046 90 T CA 1.484 63.583 62.100 -0.002 0.000 1.139 90 T CB -0.243 68.621 68.868 -0.006 0.000 0.871 90 T HN 0.222 nan 8.240 nan 0.000 0.454 91 M N 1.966 121.559 119.600 -0.012 0.000 2.066 91 M HA -0.078 4.412 4.480 0.015 0.000 0.259 91 M C 2.059 178.330 176.300 -0.049 0.000 1.074 91 M CA 1.748 57.025 55.300 -0.037 0.000 1.114 91 M CB -0.590 31.948 32.600 -0.103 0.000 1.306 91 M HN 0.151 nan 8.290 nan 0.000 0.411 92 E N -0.225 119.935 120.200 -0.066 0.000 2.136 92 E HA -0.258 4.102 4.350 0.015 0.000 0.202 92 E C 1.909 178.488 176.600 -0.034 0.000 1.019 92 E CA 1.855 58.219 56.400 -0.060 0.000 0.819 92 E CB -0.547 29.116 29.700 -0.062 0.000 0.739 92 E HN 0.494 nan 8.360 nan 0.000 0.458 93 I N 0.177 120.733 120.570 -0.024 0.000 2.202 93 I HA -0.237 3.943 4.170 0.015 0.000 0.242 93 I C 2.296 178.408 176.117 -0.008 0.000 1.091 93 I CA 0.871 62.163 61.300 -0.014 0.000 1.368 93 I CB -0.450 37.544 38.000 -0.010 0.000 1.058 93 I HN -0.042 nan 8.210 nan 0.000 0.410 94 V N 0.371 120.281 119.914 -0.008 0.000 2.252 94 V HA -0.363 3.766 4.120 0.015 0.000 0.249 94 V C 2.493 178.593 176.094 0.010 0.000 1.056 94 V CA 2.336 64.637 62.300 0.002 0.000 1.022 94 V CB -0.745 31.079 31.823 0.002 0.000 0.641 94 V HN 0.530 nan 8.190 nan 0.000 0.445 95 E N -0.824 119.376 120.200 -0.000 0.000 2.204 95 E HA -0.236 4.124 4.350 0.015 0.000 0.195 95 E C 2.210 178.816 176.600 0.010 0.000 0.990 95 E CA 1.279 57.681 56.400 0.005 0.000 0.821 95 E CB -0.097 29.593 29.700 -0.015 0.000 0.750 95 E HN 0.563 nan 8.360 nan 0.000 0.477 96 M N -0.336 119.264 119.600 0.001 0.000 2.288 96 M HA -0.108 4.381 4.480 0.015 0.000 0.266 96 M C 1.928 178.235 176.300 0.011 0.000 1.072 96 M CA 0.757 56.058 55.300 0.002 0.000 1.132 96 M CB 0.434 33.030 32.600 -0.006 0.000 1.386 96 M HN 0.082 nan 8.290 nan 0.000 0.432 97 V N -0.285 119.639 119.914 0.016 0.000 2.599 97 V HA -0.146 3.984 4.120 0.015 0.000 0.245 97 V C 2.089 178.206 176.094 0.039 0.000 1.046 97 V CA 1.007 63.318 62.300 0.018 0.000 1.065 97 V CB -0.543 31.288 31.823 0.012 0.000 0.703 97 V HN 0.417 nan 8.190 nan 0.000 0.464 98 L N -0.220 121.045 121.223 0.071 0.000 2.027 98 L HA -0.098 4.251 4.340 0.015 0.000 0.206 98 L C 2.361 179.346 176.870 0.192 0.000 1.074 98 L CA 1.245 56.181 54.840 0.160 0.000 0.745 98 L CB -0.355 41.786 42.059 0.137 0.000 0.898 98 L HN 0.207 nan 8.230 nan 0.000 0.433 99 V N -0.932 119.046 119.914 0.107 0.000 2.492 99 V HA 0.031 4.160 4.120 0.015 0.000 0.241 99 V C 2.425 178.551 176.094 0.053 0.000 1.041 99 V CA 1.483 63.838 62.300 0.090 0.000 1.057 99 V CB -0.531 31.323 31.823 0.053 0.000 0.711 99 V HN 0.471 nan 8.190 nan 0.000 0.468 100 G N -0.595 108.223 108.800 0.030 0.000 2.421 100 G HA2 -0.164 3.805 3.960 0.015 0.000 0.217 100 G HA3 -0.164 3.805 3.960 0.015 0.000 0.217 100 G C 1.570 176.473 174.900 0.006 0.000 1.143 100 G CA 0.976 46.084 45.100 0.014 0.000 0.784 100 G HN 0.449 nan 8.290 nan 0.000 0.541 101 K N -0.690 119.712 120.400 0.002 0.000 2.274 101 K HA 0.234 4.563 4.320 0.015 0.000 0.219 101 K C 2.334 178.913 176.600 -0.036 0.000 1.058 101 K CA -0.260 56.020 56.287 -0.012 0.000 0.920 101 K CB 0.016 32.510 32.500 -0.011 0.000 1.124 101 K HN -0.018 nan 8.250 nan 0.000 0.464 102 I N 2.962 123.496 120.570 -0.060 0.000 2.091 102 I HA -0.342 3.837 4.170 0.015 0.000 0.239 102 I C 2.305 178.265 176.117 -0.260 0.000 1.061 102 I CA 1.508 62.712 61.300 -0.160 0.000 1.317 102 I CB -1.609 36.264 38.000 -0.212 0.000 1.031 102 I HN 0.492 nan 8.210 nan 0.000 0.401 103 N N 1.245 119.802 118.700 -0.239 0.000 2.132 103 N HA -0.232 4.517 4.740 0.015 0.000 0.191 103 N C 1.559 177.054 175.510 -0.026 0.000 1.015 103 N CA 1.478 54.486 53.050 -0.070 0.000 0.864 103 N CB 0.107 38.747 38.487 0.255 0.000 1.006 103 N HN 0.299 nan 8.380 nan 0.000 0.430 104 K N 1.083 121.472 120.400 -0.019 0.000 2.296 104 K HA 0.007 4.337 4.320 0.015 0.000 0.200 104 K C 1.768 178.359 176.600 -0.015 0.000 1.048 104 K CA 0.502 56.785 56.287 -0.007 0.000 0.966 104 K CB -0.094 32.405 32.500 -0.002 0.000 0.754 104 K HN 0.458 nan 8.250 nan 0.000 0.466 105 E N 0.597 120.778 120.200 -0.032 0.000 2.106 105 E HA -0.048 4.312 4.350 0.015 0.000 0.192 105 E C 2.014 178.611 176.600 -0.005 0.000 0.984 105 E CA 0.706 57.097 56.400 -0.015 0.000 0.806 105 E CB -0.085 29.604 29.700 -0.018 0.000 0.750 105 E HN 0.225 nan 8.360 nan 0.000 0.458 106 I N 0.581 121.134 120.570 -0.028 0.000 2.353 106 I HA -0.197 3.982 4.170 0.015 0.000 0.248 106 I C 2.328 178.436 176.117 -0.015 0.000 1.119 106 I CA 0.597 61.877 61.300 -0.035 0.000 1.417 106 I CB -0.070 37.886 38.000 -0.074 0.000 1.078 106 I HN -0.026 nan 8.210 nan 0.000 0.421 107 V N 0.860 120.774 119.914 0.000 0.000 2.358 107 V HA -0.275 3.855 4.120 0.015 0.000 0.246 107 V C 2.454 178.556 176.094 0.013 0.000 1.047 107 V CA 1.574 63.883 62.300 0.015 0.000 1.035 107 V CB -0.466 31.370 31.823 0.022 0.000 0.658 107 V HN 0.474 nan 8.190 nan 0.000 0.452 108 M N 0.332 119.936 119.600 0.006 0.000 2.149 108 M HA -0.219 4.270 4.480 0.015 0.000 0.261 108 M C 1.808 178.106 176.300 -0.003 0.000 1.064 108 M CA 2.061 57.361 55.300 0.000 0.000 1.102 108 M CB -1.111 31.488 32.600 -0.001 0.000 1.369 108 M HN 0.475 nan 8.290 nan 0.000 0.408 109 N N 0.006 118.717 118.700 0.018 0.000 2.092 109 N HA -0.068 4.681 4.740 0.015 0.000 0.189 109 N C 1.938 177.496 175.510 0.080 0.000 1.040 109 N CA 1.171 54.252 53.050 0.052 0.000 0.845 109 N CB -0.049 38.493 38.487 0.092 0.000 1.017 109 N HN 0.280 nan 8.380 nan 0.000 0.426 110 L N 1.159 122.426 121.223 0.074 0.000 2.051 110 L HA -0.215 4.135 4.340 0.015 0.000 0.214 110 L C 1.178 178.081 176.870 0.055 0.000 1.076 110 L CA 1.068 55.956 54.840 0.080 0.000 0.758 110 L CB -0.492 41.587 42.059 0.034 0.000 0.890 110 L HN 0.255 nan 8.230 nan 0.000 0.433 111 N N -0.312 118.399 118.700 0.018 0.000 2.575 111 N HA -0.013 4.736 4.740 0.015 0.000 0.192 111 N C 1.338 176.815 175.510 -0.056 0.000 1.200 111 N CA 0.647 53.698 53.050 0.001 0.000 0.897 111 N CB 0.068 38.562 38.487 0.012 0.000 0.990 111 N HN 0.373 nan 8.380 nan 0.000 0.449 112 L N -0.779 120.353 121.223 -0.152 0.000 2.664 112 L HA 0.133 4.482 4.340 0.015 0.000 0.233 112 L C 0.226 176.794 176.870 -0.503 0.000 1.113 112 L CA 0.323 54.965 54.840 -0.330 0.000 0.896 112 L CB 0.227 42.021 42.059 -0.442 0.000 1.163 112 L HN 0.224 nan 8.230 nan 0.000 0.497 113 H N -0.383 118.698 119.070 0.018 0.000 2.587 113 H HA 0.279 4.844 4.556 0.015 0.000 0.245 113 H C 1.037 176.384 175.328 0.031 0.000 1.238 113 H CA 0.328 56.387 56.048 0.020 0.000 0.963 113 H CB 0.676 30.438 29.762 -0.001 0.000 1.904 113 H HN 0.228 nan 8.280 nan 0.000 0.584 114 G N 0.986 109.843 108.800 0.095 0.000 2.258 114 G HA2 -0.341 3.629 3.960 0.015 0.000 0.274 114 G HA3 -0.341 3.629 3.960 0.015 0.000 0.274 114 G C 1.425 176.376 174.900 0.085 0.000 1.021 114 G CA 0.566 45.724 45.100 0.096 0.000 0.798 114 G HN 0.618 nan 8.290 nan 0.000 0.507 115 G N -0.406 108.433 108.800 0.064 0.000 2.421 115 G HA2 0.088 4.057 3.960 0.015 0.000 0.217 115 G HA3 0.088 4.057 3.960 0.015 0.000 0.217 115 G C 1.080 176.005 174.900 0.042 0.000 1.143 115 G CA 0.603 45.728 45.100 0.041 0.000 0.784 115 G HN 1.002 nan 8.290 nan 0.000 0.541 116 R N -0.695 119.838 120.500 0.056 0.000 3.332 116 R HA -0.134 4.216 4.340 0.015 0.000 0.263 116 R C 0.300 176.705 176.300 0.175 0.000 1.053 116 R CA 0.513 56.667 56.100 0.090 0.000 0.705 116 R CB -2.376 27.902 30.300 -0.038 0.000 1.166 116 R HN 0.595 nan 8.270 nan 0.000 0.427 117 A N 0.438 123.333 122.820 0.125 0.000 2.304 117 A HA 0.664 4.993 4.320 0.015 0.000 0.301 117 A C 0.263 177.905 177.584 0.098 0.000 1.132 117 A CA -0.060 52.042 52.037 0.107 0.000 0.819 117 A CB 1.720 20.755 19.000 0.059 0.000 1.094 117 A HN 0.448 nan 8.150 nan 0.000 0.492 118 V N 1.887 121.841 119.914 0.067 0.000 2.567 118 V HA 0.744 4.873 4.120 0.015 0.000 0.298 118 V C 0.129 176.231 176.094 0.013 0.000 1.047 118 V CA 0.327 62.633 62.300 0.010 0.000 0.880 118 V CB 1.216 32.989 31.823 -0.084 0.000 1.009 118 V HN 1.414 nan 8.190 nan 0.000 0.429 119 G N 6.373 115.186 108.800 0.021 0.000 2.395 119 G HA2 0.721 4.690 3.960 0.015 0.000 0.283 119 G HA3 0.721 4.690 3.960 0.015 0.000 0.283 119 G C -0.567 174.348 174.900 0.024 0.000 1.178 119 G CA -0.136 44.989 45.100 0.041 0.000 0.837 119 G HN 1.712 nan 8.290 nan 0.000 0.518 120 I N -1.421 119.166 120.570 0.028 0.000 3.181 120 I HA 0.750 4.929 4.170 0.015 0.000 0.311 120 I C -0.259 175.863 176.117 0.009 0.000 1.287 120 I CA -1.323 59.984 61.300 0.011 0.000 0.958 120 I CB 1.825 39.822 38.000 -0.006 0.000 1.294 120 I HN 0.691 nan 8.210 nan 0.000 0.467 121 C N 0.092 119.393 119.300 0.002 0.000 2.973 121 C HA 0.801 5.271 4.460 0.015 0.000 0.329 121 C C 1.706 176.692 174.990 -0.007 0.000 1.327 121 C CA 0.242 59.256 59.018 -0.007 0.000 1.632 121 C CB 0.847 28.590 27.740 0.004 0.000 2.098 121 C HN 1.131 nan 8.230 nan 0.000 0.469 122 G N 0.158 108.955 108.800 -0.006 0.000 2.501 122 G HA2 -0.142 3.828 3.960 0.015 0.000 0.220 122 G HA3 -0.142 3.828 3.960 0.015 0.000 0.220 122 G C 1.441 176.349 174.900 0.013 0.000 1.114 122 G CA 0.787 45.889 45.100 0.003 0.000 0.757 122 G HN 0.884 nan 8.290 nan 0.000 0.559 123 K N 0.318 120.727 120.400 0.015 0.000 2.062 123 K HA -0.012 4.317 4.320 0.015 0.000 0.205 123 K C 0.205 176.810 176.600 0.008 0.000 1.051 123 K CA 0.431 56.728 56.287 0.016 0.000 0.941 123 K CB 0.013 32.520 32.500 0.012 0.000 0.719 123 K HN 0.208 nan 8.250 nan 0.000 0.440 124 D N 1.727 122.128 120.400 0.002 0.000 2.426 124 D HA -0.080 4.569 4.640 0.015 0.000 0.261 124 D C 0.255 176.554 176.300 -0.001 0.000 1.245 124 D CA 0.717 54.715 54.000 -0.003 0.000 0.917 124 D CB 0.956 41.752 40.800 -0.008 0.000 1.123 124 D HN 0.122 nan 8.370 nan 0.000 0.508 125 S N 3.030 118.731 115.700 0.000 0.000 3.490 125 S HA -0.293 4.186 4.470 0.015 0.000 0.301 125 S C 0.309 174.914 174.600 0.008 0.000 1.233 125 S CA 1.215 59.417 58.200 0.004 0.000 0.914 125 S CB -1.238 61.964 63.200 0.003 0.000 1.047 125 S HN 0.749 nan 8.310 nan 0.000 0.602 126 K N -1.296 119.109 120.400 0.009 0.000 3.148 126 K HA -0.239 4.090 4.320 0.015 0.000 0.267 126 K C 0.719 177.325 176.600 0.010 0.000 0.996 126 K CA 0.781 57.076 56.287 0.012 0.000 0.737 126 K CB -1.710 30.798 32.500 0.013 0.000 1.308 126 K HN 0.501 nan 8.250 nan 0.000 0.470 127 L N 0.507 121.734 121.223 0.007 0.000 1.989 127 L HA -0.048 4.301 4.340 0.015 0.000 0.211 127 L C 0.855 177.726 176.870 0.002 0.000 1.071 127 L CA 1.919 56.761 54.840 0.004 0.000 0.749 127 L CB 0.124 42.181 42.059 -0.003 0.000 0.890 127 L HN 0.358 nan 8.230 nan 0.000 0.431 128 I N 0.690 121.262 120.570 0.003 0.000 2.359 128 I HA 0.195 4.374 4.170 0.015 0.000 0.284 128 I C -0.829 175.290 176.117 0.003 0.000 1.018 128 I CA -0.657 60.643 61.300 0.001 0.000 1.173 128 I CB 1.290 39.290 38.000 0.000 0.000 1.326 128 I HN -0.285 nan 8.210 nan 0.000 0.462 129 V N 6.202 126.112 119.914 -0.007 0.000 2.368 129 V HA 0.503 4.632 4.120 0.015 0.000 0.266 129 V C 0.660 176.722 176.094 -0.052 0.000 1.045 129 V CA -0.172 62.118 62.300 -0.017 0.000 0.899 129 V CB 0.976 32.790 31.823 -0.015 0.000 1.006 129 V HN 0.825 nan 8.190 nan 0.000 0.470 130 A N 5.005 127.771 122.820 -0.090 0.000 2.330 130 A HA 0.847 5.176 4.320 0.015 0.000 0.329 130 A C -0.348 176.995 177.584 -0.401 0.000 1.135 130 A CA -0.712 51.209 52.037 -0.193 0.000 0.817 130 A CB 1.218 20.127 19.000 -0.152 0.000 1.269 130 A HN 0.739 nan 8.150 nan 0.000 0.469 131 E N 0.848 120.814 120.200 -0.390 0.000 2.210 131 E HA 0.233 4.592 4.350 0.015 0.000 0.266 131 E C -0.976 175.389 176.600 -0.392 0.000 0.883 131 E CA -0.844 55.310 56.400 -0.411 0.000 0.761 131 E CB 1.901 31.487 29.700 -0.190 0.000 1.156 131 E HN 0.622 nan 8.360 nan 0.000 0.412 132 K N 2.606 122.777 120.400 -0.381 0.000 2.476 132 K HA -0.157 4.173 4.320 0.015 0.000 0.273 132 K C -0.014 176.581 176.600 -0.008 0.000 1.056 132 K CA 0.364 56.649 56.287 -0.003 0.000 1.150 132 K CB 0.333 32.925 32.500 0.154 0.000 0.838 132 K HN 0.378 nan 8.250 nan 0.000 0.486 133 E N 2.902 123.127 120.200 0.041 0.000 2.415 133 E HA -0.064 4.295 4.350 0.015 0.000 0.263 133 E C 0.350 176.965 176.600 0.025 0.000 0.995 133 E CA 0.657 57.075 56.400 0.029 0.000 0.915 133 E CB 1.142 30.871 29.700 0.048 0.000 0.951 133 E HN 0.606 nan 8.360 nan 0.000 0.449 134 T N 2.858 117.424 114.554 0.021 0.000 2.987 134 T HA 0.009 4.368 4.350 0.015 0.000 0.248 134 T C 1.144 175.850 174.700 0.009 0.000 0.997 134 T CA 0.600 62.704 62.100 0.008 0.000 1.013 134 T CB -0.107 68.754 68.868 -0.012 0.000 1.077 134 T HN 0.569 nan 8.240 nan 0.000 0.483 135 K N 0.066 120.484 120.400 0.030 0.000 2.589 135 K HA -0.124 4.205 4.320 0.015 0.000 0.195 135 K C -0.180 176.301 176.600 -0.199 0.000 1.042 135 K CA 1.404 57.672 56.287 -0.031 0.000 0.940 135 K CB -0.430 32.089 32.500 0.031 0.000 0.776 135 K HN 0.440 nan 8.250 nan 0.000 0.487 136 H N -0.462 118.579 119.070 -0.049 0.000 2.712 136 H HA 0.261 4.826 4.556 0.014 0.000 0.226 136 H C 0.626 175.926 175.328 -0.046 0.000 1.422 136 H CA 0.084 56.096 56.048 -0.059 0.000 1.270 136 H CB 0.998 30.708 29.762 -0.087 0.000 1.891 136 H HN 0.426 nan 8.280 nan 0.000 0.518 137 G N 0.855 109.658 108.800 0.004 0.000 2.611 137 G HA2 -0.333 3.636 3.960 0.015 0.000 0.301 137 G HA3 -0.333 3.636 3.960 0.015 0.000 0.301 137 G C -0.029 174.869 174.900 -0.004 0.000 1.233 137 G CA 0.388 45.486 45.100 -0.005 0.000 0.993 137 G HN 0.536 nan 8.290 nan 0.000 0.553 138 D N 1.517 121.908 120.400 -0.015 0.000 2.458 138 D HA 0.428 5.078 4.640 0.015 0.000 0.258 138 D C 0.875 177.148 176.300 -0.045 0.000 1.134 138 D CA -0.380 53.593 54.000 -0.045 0.000 0.915 138 D CB -0.246 40.515 40.800 -0.066 0.000 1.028 138 D HN 0.493 nan 8.370 nan 0.000 0.508 139 I N 1.579 122.129 120.570 -0.034 0.000 3.257 139 I HA 0.367 4.546 4.170 0.015 0.000 0.325 139 I C 1.254 177.331 176.117 -0.067 0.000 1.287 139 I CA -0.645 60.634 61.300 -0.036 0.000 1.263 139 I CB -0.047 37.947 38.000 -0.011 0.000 1.550 139 I HN 0.374 nan 8.210 nan 0.000 0.505 140 G N 1.910 110.637 108.800 -0.121 0.000 2.562 140 G HA2 -0.331 3.638 3.960 0.015 0.000 0.250 140 G HA3 -0.331 3.638 3.960 0.015 0.000 0.250 140 G C -0.205 174.542 174.900 -0.253 0.000 1.269 140 G CA -0.054 44.945 45.100 -0.169 0.000 0.919 140 G HN 0.425 nan 8.290 nan 0.000 0.574 141 Y N 0.409 120.658 120.300 -0.085 0.000 2.496 141 Y HA 0.402 4.957 4.550 0.008 0.000 0.313 141 Y C 1.702 177.631 175.900 0.048 0.000 1.184 141 Y CA 0.130 58.160 58.100 -0.117 0.000 1.275 141 Y CB -0.030 38.230 38.460 -0.332 0.000 1.103 141 Y HN 0.378 nan 8.280 nan 0.000 0.513 142 V N 0.757 120.754 119.914 0.139 0.000 2.673 142 V HA 0.284 4.414 4.120 0.015 0.000 0.303 142 V C 0.859 177.073 176.094 0.201 0.000 1.046 142 V CA 0.418 62.798 62.300 0.133 0.000 1.126 142 V CB 0.465 32.318 31.823 0.051 0.000 0.934 142 V HN 0.469 nan 8.190 nan 0.000 0.487 143 G N 3.905 112.818 108.800 0.188 0.000 2.798 143 G HA2 0.747 4.717 3.960 0.015 0.000 0.286 143 G HA3 0.747 4.717 3.960 0.015 0.000 0.286 143 G C -1.125 173.789 174.900 0.024 0.000 1.389 143 G CA -0.933 44.233 45.100 0.111 0.000 0.894 143 G HN 0.779 nan 8.290 nan 0.000 0.488 144 K N -1.296 119.081 120.400 -0.039 0.000 2.295 144 K HA 0.767 5.096 4.320 0.015 0.000 0.239 144 K C -1.184 175.380 176.600 -0.060 0.000 0.991 144 K CA -0.847 55.419 56.287 -0.035 0.000 0.845 144 K CB 2.395 34.877 32.500 -0.031 0.000 1.197 144 K HN 0.214 nan 8.250 nan 0.000 0.441 145 V N 2.381 122.271 119.914 -0.039 0.000 2.432 145 V HA 0.125 4.254 4.120 0.015 0.000 0.275 145 V C 0.964 177.032 176.094 -0.043 0.000 1.043 145 V CA -0.251 62.025 62.300 -0.040 0.000 0.925 145 V CB 1.017 32.827 31.823 -0.023 0.000 0.985 145 V HN 0.941 nan 8.190 nan 0.000 0.466 146 K N 3.768 124.137 120.400 -0.051 0.000 2.370 146 K HA 0.288 4.617 4.320 0.015 0.000 0.194 146 K C 0.468 177.051 176.600 -0.028 0.000 1.070 146 K CA 0.224 56.485 56.287 -0.043 0.000 0.998 146 K CB 0.497 32.963 32.500 -0.057 0.000 0.911 146 K HN 0.616 nan 8.250 nan 0.000 0.533 147 K N 0.373 120.759 120.400 -0.023 0.000 2.589 147 K HA 0.201 4.530 4.320 0.015 0.000 0.265 147 K C -2.008 174.588 176.600 -0.007 0.000 0.935 147 K CA -0.685 55.595 56.287 -0.012 0.000 0.850 147 K CB 2.113 34.608 32.500 -0.009 0.000 1.372 147 K HN -0.139 nan 8.250 nan 0.000 0.420 148 V N 3.188 123.101 119.914 -0.000 0.000 2.604 148 V HA 0.463 4.592 4.120 0.015 0.000 0.305 148 V C -0.854 175.248 176.094 0.013 0.000 1.043 148 V CA -0.920 61.383 62.300 0.003 0.000 0.888 148 V CB 1.903 33.727 31.823 0.001 0.000 0.995 148 V HN 0.717 nan 8.190 nan 0.000 0.429 149 N N 5.817 124.526 118.700 0.016 0.000 2.851 149 N HA 0.262 5.011 4.740 0.015 0.000 0.248 149 N C -2.064 173.469 175.510 0.037 0.000 1.221 149 N CA -1.145 51.922 53.050 0.029 0.000 0.847 149 N CB 1.944 40.445 38.487 0.023 0.000 1.150 149 N HN 0.437 nan 8.380 nan 0.000 0.507 150 P HA -0.083 nan 4.420 nan 0.000 0.231 150 P C 0.600 177.975 177.300 0.124 0.000 1.158 150 P CA 0.784 63.911 63.100 0.045 0.000 0.763 150 P CB 0.683 32.399 31.700 0.028 0.000 0.805 151 E N 0.345 120.634 120.200 0.148 0.000 2.108 151 E HA -0.221 4.138 4.350 0.015 0.000 0.203 151 E C 1.882 178.549 176.600 0.112 0.000 1.022 151 E CA 1.232 57.719 56.400 0.146 0.000 0.823 151 E CB -1.250 28.494 29.700 0.073 0.000 0.744 151 E HN 0.259 nan 8.360 nan 0.000 0.456 152 I N 0.164 120.769 120.570 0.057 0.000 2.179 152 I HA -0.213 3.966 4.170 0.015 0.000 0.242 152 I C 1.827 177.958 176.117 0.024 0.000 1.088 152 I CA 1.288 62.606 61.300 0.030 0.000 1.357 152 I CB -0.162 37.842 38.000 0.007 0.000 1.051 152 I HN 0.089 nan 8.210 nan 0.000 0.409 153 L N -0.361 120.858 121.223 -0.006 0.000 2.012 153 L HA -0.277 4.073 4.340 0.015 0.000 0.210 153 L C 2.720 179.564 176.870 -0.043 0.000 1.073 153 L CA 1.572 56.380 54.840 -0.055 0.000 0.748 153 L CB -1.425 40.555 42.059 -0.131 0.000 0.891 153 L HN 0.357 nan 8.230 nan 0.000 0.431 154 H N 0.019 119.100 119.070 0.019 0.000 2.289 154 H HA -0.176 4.389 4.556 0.015 0.000 0.296 154 H C 2.314 177.661 175.328 0.030 0.000 1.091 154 H CA 1.740 57.801 56.048 0.021 0.000 1.274 154 H CB -0.230 29.542 29.762 0.017 0.000 1.364 154 H HN 0.384 nan 8.280 nan 0.000 0.490 155 A N 1.197 124.115 122.820 0.162 0.000 1.892 155 A HA -0.166 4.163 4.320 0.015 0.000 0.218 155 A C 2.829 180.477 177.584 0.108 0.000 1.188 155 A CA 1.508 53.608 52.037 0.105 0.000 0.631 155 A CB -0.953 18.087 19.000 0.066 0.000 0.822 155 A HN 0.278 nan 8.150 nan 0.000 0.447 156 L N -0.283 120.994 121.223 0.089 0.000 1.988 156 L HA -0.160 4.189 4.340 0.015 0.000 0.207 156 L C 2.658 179.645 176.870 0.195 0.000 1.071 156 L CA 1.807 56.722 54.840 0.126 0.000 0.744 156 L CB -0.680 41.411 42.059 0.054 0.000 0.893 156 L HN 0.680 nan 8.230 nan 0.000 0.433 157 I N -2.375 118.259 120.570 0.106 0.000 2.756 157 I HA -0.193 3.986 4.170 0.015 0.000 0.262 157 I C 1.737 177.891 176.117 0.061 0.000 1.225 157 I CA 1.375 62.717 61.300 0.071 0.000 1.472 157 I CB -0.427 37.582 38.000 0.015 0.000 1.094 157 I HN 0.308 nan 8.210 nan 0.000 0.454 158 E N 1.168 121.422 120.200 0.090 0.000 2.435 158 E HA 0.004 4.364 4.350 0.015 0.000 0.195 158 E C 0.710 177.349 176.600 0.065 0.000 1.029 158 E CA 0.198 56.640 56.400 0.070 0.000 0.865 158 E CB -0.026 29.724 29.700 0.083 0.000 0.833 158 E HN 0.591 nan 8.360 nan 0.000 0.510 159 N N 1.197 119.963 118.700 0.110 0.000 2.238 159 N HA -0.021 4.729 4.740 0.015 0.000 0.222 159 N C -0.620 174.814 175.510 -0.126 0.000 1.133 159 N CA 0.205 53.311 53.050 0.094 0.000 0.854 159 N CB 0.810 39.477 38.487 0.300 0.000 1.041 159 N HN 0.023 nan 8.380 nan 0.000 0.510 160 D N -0.170 120.171 120.400 -0.100 0.000 2.907 160 D HA -0.215 4.435 4.640 0.015 0.000 0.226 160 D C -1.174 174.953 176.300 -0.288 0.000 1.141 160 D CA 0.871 54.757 54.000 -0.190 0.000 0.779 160 D CB -1.652 39.014 40.800 -0.224 0.000 1.095 160 D HN 0.329 nan 8.370 nan 0.000 0.430 161 Y N -0.580 119.721 120.300 0.001 0.000 2.457 161 Y HA 0.606 5.166 4.550 0.016 0.000 0.333 161 Y C 0.974 176.869 175.900 -0.009 0.000 1.119 161 Y CA -1.062 57.038 58.100 0.001 0.000 1.143 161 Y CB 1.350 39.812 38.460 0.004 0.000 1.230 161 Y HN -0.089 nan 8.280 nan 0.000 0.469 162 I N 4.823 125.490 120.570 0.162 0.000 2.330 162 I HA 0.283 4.463 4.170 0.015 0.000 0.286 162 I C -2.566 173.594 176.117 0.072 0.000 1.025 162 I CA -2.249 59.097 61.300 0.077 0.000 1.197 162 I CB 1.269 39.292 38.000 0.038 0.000 1.358 162 I HN 0.265 nan 8.210 nan 0.000 0.467 163 P HA 0.069 nan 4.420 nan 0.000 0.271 163 P C -0.613 176.710 177.300 0.038 0.000 1.233 163 P CA -0.041 63.079 63.100 0.033 0.000 0.764 163 P CB 0.648 32.355 31.700 0.012 0.000 0.825 164 V N 6.420 126.364 119.914 0.049 0.000 2.294 164 V HA 0.288 4.417 4.120 0.015 0.000 0.272 164 V C 0.425 176.566 176.094 0.078 0.000 1.027 164 V CA -0.354 61.995 62.300 0.083 0.000 0.823 164 V CB 0.333 32.216 31.823 0.100 0.000 1.030 164 V HN 0.411 nan 8.190 nan 0.000 0.457 165 I N 3.971 124.559 120.570 0.029 0.000 2.353 165 I HA 0.642 4.821 4.170 0.015 0.000 0.293 165 I C 0.661 176.627 176.117 -0.252 0.000 0.992 165 I CA -0.322 60.946 61.300 -0.054 0.000 1.268 165 I CB 1.565 39.535 38.000 -0.051 0.000 1.387 165 I HN 0.596 nan 8.210 nan 0.000 0.478 166 A N 7.622 130.307 122.820 -0.226 0.000 2.290 166 A HA 0.546 4.875 4.320 0.015 0.000 0.310 166 A C -1.928 175.542 177.584 -0.190 0.000 1.202 166 A CA -1.571 50.247 52.037 -0.366 0.000 0.837 166 A CB 0.253 19.213 19.000 -0.067 0.000 1.139 166 A HN 0.552 nan 8.150 nan 0.000 0.509 167 P HA -0.044 nan 4.420 nan 0.000 0.240 167 P C -0.156 177.132 177.300 -0.020 0.000 1.186 167 P CA 0.571 63.623 63.100 -0.080 0.000 0.755 167 P CB -0.217 31.444 31.700 -0.065 0.000 0.870 168 V N 0.404 120.312 119.914 -0.009 0.000 2.470 168 V HA 0.315 4.444 4.120 0.015 0.000 0.276 168 V C 1.289 177.412 176.094 0.048 0.000 1.040 168 V CA -0.160 62.158 62.300 0.030 0.000 1.008 168 V CB 0.435 32.274 31.823 0.027 0.000 0.990 168 V HN 0.097 nan 8.190 nan 0.000 0.477 169 G N 4.250 113.105 108.800 0.092 0.000 2.451 169 G HA2 0.632 4.602 3.960 0.015 0.000 0.303 169 G HA3 0.632 4.602 3.960 0.015 0.000 0.303 169 G C -0.830 174.169 174.900 0.165 0.000 1.166 169 G CA -0.574 44.587 45.100 0.102 0.000 0.884 169 G HN 0.715 nan 8.290 nan 0.000 0.514 170 I N 0.973 121.617 120.570 0.123 0.000 2.433 170 I HA 0.650 4.829 4.170 0.015 0.000 0.292 170 I C 0.540 176.743 176.117 0.144 0.000 1.001 170 I CA -0.756 60.636 61.300 0.152 0.000 1.119 170 I CB 1.536 39.584 38.000 0.080 0.000 1.289 170 I HN 0.566 nan 8.210 nan 0.000 0.438 171 G N 5.118 114.074 108.800 0.261 0.000 2.434 171 G HA2 0.235 4.205 3.960 0.015 0.000 0.330 171 G HA3 0.235 4.205 3.960 0.015 0.000 0.330 171 G C 0.696 175.679 174.900 0.138 0.000 1.155 171 G CA -0.338 44.857 45.100 0.158 0.000 0.917 171 G HN 0.745 nan 8.290 nan 0.000 0.493 172 E N 1.051 121.291 120.200 0.068 0.000 2.301 172 E HA -0.232 4.128 4.350 0.015 0.000 0.202 172 E C 0.740 177.393 176.600 0.088 0.000 1.017 172 E CA 1.558 57.993 56.400 0.060 0.000 0.831 172 E CB -0.239 29.481 29.700 0.034 0.000 0.742 172 E HN 0.688 nan 8.360 nan 0.000 0.491 173 D N -0.356 120.131 120.400 0.144 0.000 2.370 173 D HA 0.153 4.802 4.640 0.015 0.000 0.230 173 D C 1.235 177.621 176.300 0.144 0.000 1.143 173 D CA 0.382 54.472 54.000 0.151 0.000 0.834 173 D CB 0.079 41.001 40.800 0.203 0.000 0.944 173 D HN 0.295 nan 8.370 nan 0.000 0.504 174 G N 0.683 109.554 108.800 0.118 0.000 2.302 174 G HA2 -0.340 3.629 3.960 0.015 0.000 0.263 174 G HA3 -0.340 3.629 3.960 0.015 0.000 0.263 174 G C 0.462 175.394 174.900 0.054 0.000 0.995 174 G CA 0.429 45.567 45.100 0.063 0.000 0.622 174 G HN 0.579 nan 8.290 nan 0.000 0.538 175 H N 1.094 120.206 119.070 0.070 0.000 2.745 175 H HA 0.489 5.051 4.556 0.010 0.000 0.373 175 H C 0.427 175.746 175.328 -0.014 0.000 1.226 175 H CA 1.101 57.130 56.048 -0.032 0.000 1.435 175 H CB 0.805 30.527 29.762 -0.067 0.000 1.461 175 H HN 0.275 nan 8.280 nan 0.000 0.616 176 S N 1.821 117.532 115.700 0.018 0.000 2.565 176 S HA 0.419 4.899 4.470 0.015 0.000 0.290 176 S C -1.154 173.331 174.600 -0.192 0.000 1.150 176 S CA -0.504 57.698 58.200 0.004 0.000 1.058 176 S CB 0.815 63.977 63.200 -0.064 0.000 1.032 176 S HN 0.392 nan 8.310 nan 0.000 0.510 177 Y N 0.924 121.271 120.300 0.077 0.000 2.457 177 Y HA 0.394 4.953 4.550 0.014 0.000 0.343 177 Y C 0.138 176.071 175.900 0.056 0.000 0.994 177 Y CA -1.103 57.055 58.100 0.096 0.000 1.031 177 Y CB 1.264 39.781 38.460 0.095 0.000 1.246 177 Y HN 0.601 nan 8.280 nan 0.000 0.449 178 N N 2.286 121.092 118.700 0.176 0.000 2.530 178 N HA 0.577 5.326 4.740 0.015 0.000 0.273 178 N C -1.269 174.304 175.510 0.105 0.000 1.173 178 N CA 0.163 53.275 53.050 0.103 0.000 0.967 178 N CB 0.506 39.032 38.487 0.065 0.000 1.109 178 N HN 0.579 nan 8.380 nan 0.000 0.453 179 I N 1.134 121.742 120.570 0.063 0.000 2.865 179 I HA 0.224 4.403 4.170 0.015 0.000 0.302 179 I C -0.318 175.811 176.117 0.019 0.000 1.140 179 I CA -1.058 60.268 61.300 0.043 0.000 1.021 179 I CB 1.928 39.949 38.000 0.035 0.000 1.233 179 I HN 0.518 nan 8.210 nan 0.000 0.427 180 N N 2.880 121.588 118.700 0.012 0.000 2.416 180 N HA 0.114 4.863 4.740 0.015 0.000 0.265 180 N C 0.797 176.306 175.510 -0.002 0.000 1.195 180 N CA 0.340 53.393 53.050 0.005 0.000 0.943 180 N CB 1.646 40.136 38.487 0.004 0.000 1.115 180 N HN 0.842 nan 8.380 nan 0.000 0.481 181 A N 4.639 127.455 122.820 -0.006 0.000 1.896 181 A HA -0.253 4.076 4.320 0.015 0.000 0.220 181 A C 1.639 179.220 177.584 -0.004 0.000 1.206 181 A CA 1.869 53.898 52.037 -0.013 0.000 0.647 181 A CB -0.406 18.591 19.000 -0.005 0.000 0.828 181 A HN 0.741 nan 8.150 nan 0.000 0.455 182 D N -0.806 119.596 120.400 0.002 0.000 2.116 182 D HA -0.107 4.542 4.640 0.015 0.000 0.193 182 D C 2.078 178.378 176.300 0.001 0.000 0.998 182 D CA 2.017 56.019 54.000 0.004 0.000 0.836 182 D CB -0.727 40.075 40.800 0.003 0.000 0.951 182 D HN 0.500 nan 8.370 nan 0.000 0.449 183 T N 0.288 114.841 114.554 -0.001 0.000 2.951 183 T HA 0.027 4.386 4.350 0.015 0.000 0.268 183 T C 1.966 176.663 174.700 -0.006 0.000 1.073 183 T CA 1.035 63.133 62.100 -0.003 0.000 1.134 183 T CB -0.097 68.770 68.868 -0.001 0.000 0.884 183 T HN 0.176 nan 8.240 nan 0.000 0.479 184 A N 1.796 124.611 122.820 -0.008 0.000 1.855 184 A HA 0.239 4.568 4.320 0.015 0.000 0.215 184 A C 2.700 180.277 177.584 -0.012 0.000 1.191 184 A CA 1.628 53.658 52.037 -0.013 0.000 0.613 184 A CB -1.236 17.751 19.000 -0.022 0.000 0.829 184 A HN 0.486 nan 8.150 nan 0.000 0.442 185 A N -0.129 122.687 122.820 -0.008 0.000 1.908 185 A HA 0.098 4.428 4.320 0.015 0.000 0.218 185 A C 2.481 180.063 177.584 -0.002 0.000 1.181 185 A CA 2.313 54.350 52.037 0.000 0.000 0.627 185 A CB -0.985 18.024 19.000 0.014 0.000 0.818 185 A HN 1.086 nan 8.150 nan 0.000 0.445 186 A N -0.722 122.096 122.820 -0.004 0.000 1.929 186 A HA -0.075 4.255 4.320 0.015 0.000 0.216 186 A C 1.937 179.515 177.584 -0.009 0.000 1.176 186 A CA 1.561 53.593 52.037 -0.008 0.000 0.628 186 A CB -0.320 18.675 19.000 -0.009 0.000 0.816 186 A HN 0.443 nan 8.150 nan 0.000 0.444 187 E N 0.225 120.420 120.200 -0.009 0.000 2.072 187 E HA -0.095 4.264 4.350 0.015 0.000 0.191 187 E C 1.951 178.546 176.600 -0.009 0.000 0.985 187 E CA 0.960 57.355 56.400 -0.009 0.000 0.801 187 E CB -0.445 29.249 29.700 -0.009 0.000 0.750 187 E HN 0.723 nan 8.360 nan 0.000 0.452 188 I N 1.156 121.720 120.570 -0.011 0.000 2.394 188 I HA -0.229 3.950 4.170 0.015 0.000 0.251 188 I C 2.416 178.524 176.117 -0.016 0.000 1.136 188 I CA 0.829 62.120 61.300 -0.015 0.000 1.425 188 I CB -0.355 37.633 38.000 -0.020 0.000 1.079 188 I HN -0.016 nan 8.210 nan 0.000 0.425 189 A N 1.558 124.371 122.820 -0.012 0.000 1.845 189 A HA -0.233 4.097 4.320 0.015 0.000 0.215 189 A C 2.323 179.903 177.584 -0.007 0.000 1.195 189 A CA 1.755 53.785 52.037 -0.012 0.000 0.616 189 A CB -0.539 18.452 19.000 -0.015 0.000 0.832 189 A HN 0.316 nan 8.150 nan 0.000 0.443 190 K N -0.178 120.218 120.400 -0.006 0.000 2.074 190 K HA -0.163 4.166 4.320 0.015 0.000 0.209 190 K C 2.336 178.941 176.600 0.009 0.000 1.048 190 K CA 1.545 57.831 56.287 -0.000 0.000 0.926 190 K CB -0.379 32.119 32.500 -0.002 0.000 0.713 190 K HN 0.448 nan 8.250 nan 0.000 0.444 191 S N 0.773 116.477 115.700 0.007 0.000 2.419 191 S HA -0.070 4.409 4.470 0.015 0.000 0.235 191 S C 1.707 176.327 174.600 0.034 0.000 1.019 191 S CA 0.900 59.111 58.200 0.018 0.000 0.982 191 S CB -0.012 63.193 63.200 0.009 0.000 0.789 191 S HN 0.245 nan 8.310 nan 0.000 0.490 192 L N 0.330 121.563 121.223 0.017 0.000 2.556 192 L HA 0.334 4.683 4.340 0.015 0.000 0.226 192 L C 0.392 177.293 176.870 0.053 0.000 1.089 192 L CA -0.005 54.850 54.840 0.026 0.000 0.864 192 L CB 0.004 42.032 42.059 -0.051 0.000 1.067 192 L HN 0.214 nan 8.230 nan 0.000 0.477 193 M N -0.139 119.481 119.600 0.033 0.000 2.503 193 M HA -0.153 4.336 4.480 0.015 0.000 0.208 193 M C 0.527 176.846 176.300 0.033 0.000 0.434 193 M CA 0.619 55.939 55.300 0.032 0.000 0.551 193 M CB -2.454 30.173 32.600 0.045 0.000 2.025 193 M HN 0.239 nan 8.290 nan 0.000 0.827 194 A N 0.356 123.188 122.820 0.020 0.000 2.475 194 A HA 0.205 4.534 4.320 0.015 0.000 0.239 194 A C 1.230 178.820 177.584 0.011 0.000 1.087 194 A CA 0.943 52.994 52.037 0.024 0.000 0.779 194 A CB 0.276 19.283 19.000 0.012 0.000 1.036 194 A HN 0.564 nan 8.150 nan 0.000 0.506 195 E N -0.093 120.124 120.200 0.028 0.000 2.170 195 E HA 0.041 4.401 4.350 0.015 0.000 0.191 195 E C 0.021 176.493 176.600 -0.215 0.000 0.981 195 E CA 1.354 57.738 56.400 -0.027 0.000 0.830 195 E CB 0.036 29.787 29.700 0.084 0.000 0.775 195 E HN 0.577 nan 8.360 nan 0.000 0.470 196 K N -0.577 119.646 120.400 -0.296 0.000 2.551 196 K HA 0.374 4.703 4.320 0.015 0.000 0.269 196 K C -1.903 174.561 176.600 -0.226 0.000 0.949 196 K CA -1.011 55.032 56.287 -0.407 0.000 0.849 196 K CB 1.969 33.884 32.500 -0.975 0.000 1.411 196 K HN -0.058 nan 8.250 nan 0.000 0.432 197 L N 3.128 124.269 121.223 -0.138 0.000 2.376 197 L HA 0.547 4.897 4.340 0.015 0.000 0.275 197 L C -1.538 175.318 176.870 -0.022 0.000 0.987 197 L CA -0.364 54.441 54.840 -0.059 0.000 0.828 197 L CB 1.294 43.330 42.059 -0.039 0.000 1.249 197 L HN 0.579 nan 8.230 nan 0.000 0.409 198 I N 6.378 126.952 120.570 0.007 0.000 2.355 198 I HA 0.344 4.524 4.170 0.015 0.000 0.288 198 I C -0.779 175.386 176.117 0.081 0.000 0.999 198 I CA -0.469 60.861 61.300 0.050 0.000 1.163 198 I CB 1.323 39.347 38.000 0.041 0.000 1.316 198 I HN 0.445 nan 8.210 nan 0.000 0.454 199 L N 7.468 128.733 121.223 0.069 0.000 2.262 199 L HA 0.463 4.813 4.340 0.015 0.000 0.288 199 L C -0.434 176.474 176.870 0.064 0.000 1.035 199 L CA -0.530 54.345 54.840 0.058 0.000 0.820 199 L CB 0.773 42.849 42.059 0.030 0.000 1.204 199 L HN 0.417 nan 8.230 nan 0.000 0.424 200 L N 3.804 125.068 121.223 0.069 0.000 2.283 200 L HA 0.405 4.755 4.340 0.015 0.000 0.287 200 L C 0.779 177.650 176.870 0.003 0.000 1.073 200 L CA -0.215 54.657 54.840 0.054 0.000 0.822 200 L CB 0.858 42.955 42.059 0.064 0.000 1.186 200 L HN 0.646 nan 8.230 nan 0.000 0.436 201 T N -2.049 112.509 114.554 0.007 0.000 2.870 201 T HA 0.296 4.655 4.350 0.015 0.000 0.277 201 T C 0.330 175.019 174.700 -0.019 0.000 1.000 201 T CA -0.739 61.354 62.100 -0.012 0.000 0.982 201 T CB 1.426 70.291 68.868 -0.004 0.000 1.249 201 T HN 0.583 nan 8.240 nan 0.000 0.589 202 D N -0.021 120.365 120.400 -0.023 0.000 2.413 202 D HA 0.445 5.095 4.640 0.015 0.000 0.237 202 D C 0.093 176.386 176.300 -0.012 0.000 1.171 202 D CA -0.286 53.699 54.000 -0.025 0.000 0.839 202 D CB -0.031 40.751 40.800 -0.029 0.000 0.950 202 D HN 0.493 nan 8.370 nan 0.000 0.499 203 V N -0.330 119.582 119.914 -0.003 0.000 2.946 203 V HA -0.018 4.111 4.120 0.015 0.000 0.258 203 V C -0.541 175.560 176.094 0.012 0.000 1.726 203 V CA -0.776 61.526 62.300 0.004 0.000 0.940 203 V CB 1.756 33.580 31.823 0.001 0.000 1.309 203 V HN -0.161 nan 8.190 nan 0.000 0.458 204 D N 3.135 123.544 120.400 0.016 0.000 2.315 204 D HA 0.072 4.721 4.640 0.015 0.000 0.198 204 D C 1.026 177.340 176.300 0.022 0.000 1.010 204 D CA 2.772 56.785 54.000 0.022 0.000 0.911 204 D CB -0.011 40.802 40.800 0.021 0.000 0.897 204 D HN 1.529 nan 8.370 nan 0.000 0.455 205 G N -1.933 106.876 108.800 0.015 0.000 2.286 205 G HA2 -0.060 3.909 3.960 0.015 0.000 0.118 205 G HA3 -0.060 3.909 3.960 0.015 0.000 0.118 205 G C -1.312 173.591 174.900 0.006 0.000 1.267 205 G CA -0.229 44.878 45.100 0.012 0.000 1.171 205 G HN 0.076 nan 8.290 nan 0.000 0.465 206 V N 2.217 122.133 119.914 0.003 0.000 2.353 206 V HA 0.493 4.622 4.120 0.015 0.000 0.264 206 V C 0.366 176.461 176.094 0.002 0.000 1.049 206 V CA -0.165 62.135 62.300 0.000 0.000 0.896 206 V CB 0.661 32.481 31.823 -0.005 0.000 1.025 206 V HN 0.499 nan 8.190 nan 0.000 0.475 207 L N 5.234 126.459 121.223 0.003 0.000 2.261 207 L HA 0.424 4.773 4.340 0.015 0.000 0.289 207 L C 0.619 177.491 176.870 0.003 0.000 1.059 207 L CA -0.631 54.212 54.840 0.004 0.000 0.816 207 L CB 0.979 43.041 42.059 0.005 0.000 1.191 207 L HN 0.442 nan 8.230 nan 0.000 0.431 208 K N 3.926 124.329 120.400 0.003 0.000 2.502 208 K HA 0.067 4.396 4.320 0.015 0.000 0.244 208 K C -0.511 176.092 176.600 0.003 0.000 1.249 208 K CA -0.137 56.152 56.287 0.003 0.000 1.193 208 K CB -0.723 31.778 32.500 0.002 0.000 1.674 208 K HN 0.508 nan 8.250 nan 0.000 0.302 209 D N 1.706 122.108 120.400 0.003 0.000 3.830 209 D HA -0.143 4.506 4.640 0.015 0.000 0.247 209 D C 0.731 177.034 176.300 0.004 0.000 1.073 209 D CA 1.743 55.745 54.000 0.004 0.000 1.116 209 D CB -1.047 39.755 40.800 0.003 0.000 0.909 209 D HN 0.618 nan 8.370 nan 0.000 0.418 210 G N 3.705 112.507 108.800 0.005 0.000 4.861 210 G HA2 -0.452 3.517 3.960 0.015 0.000 0.226 210 G HA3 -0.452 3.517 3.960 0.015 0.000 0.226 210 G C 0.517 175.421 174.900 0.007 0.000 1.350 210 G CA 0.954 46.057 45.100 0.006 0.000 1.018 210 G HN 0.951 nan 8.290 nan 0.000 0.712 211 K N 1.379 121.784 120.400 0.007 0.000 2.466 211 K HA 0.236 4.565 4.320 0.015 0.000 0.278 211 K C 0.217 176.822 176.600 0.008 0.000 1.048 211 K CA -0.385 55.907 56.287 0.008 0.000 1.088 211 K CB 0.167 32.672 32.500 0.008 0.000 0.884 211 K HN 0.433 nan 8.250 nan 0.000 0.478 212 L N 6.065 127.294 121.223 0.011 0.000 2.380 212 L HA 0.201 4.550 4.340 0.015 0.000 0.273 212 L C -0.380 176.496 176.870 0.010 0.000 1.138 212 L CA -0.146 54.701 54.840 0.011 0.000 0.832 212 L CB 0.646 42.714 42.059 0.015 0.000 1.124 212 L HN 0.506 nan 8.230 nan 0.000 0.454 213 I N 4.534 125.108 120.570 0.007 0.000 2.337 213 I HA 0.102 4.281 4.170 0.015 0.000 0.291 213 I C 1.270 177.390 176.117 0.004 0.000 1.046 213 I CA 0.259 61.561 61.300 0.003 0.000 1.324 213 I CB 0.394 38.393 38.000 -0.002 0.000 1.409 213 I HN 0.866 nan 8.210 nan 0.000 0.494 214 S N 5.216 120.920 115.700 0.006 0.000 2.325 214 S HA 0.006 4.485 4.470 0.015 0.000 0.213 214 S C 0.941 175.538 174.600 -0.004 0.000 1.031 214 S CA 1.080 59.286 58.200 0.009 0.000 0.984 214 S CB 0.254 63.463 63.200 0.016 0.000 0.939 214 S HN 0.750 nan 8.310 nan 0.000 0.438 215 T N 1.280 115.828 114.554 -0.010 0.000 2.930 215 T HA 0.773 5.132 4.350 0.015 0.000 0.290 215 T C -0.855 173.829 174.700 -0.027 0.000 1.052 215 T CA -0.622 61.462 62.100 -0.026 0.000 1.017 215 T CB 1.680 70.537 68.868 -0.017 0.000 1.137 215 T HN 0.340 nan 8.240 nan 0.000 0.511 216 L N 0.469 121.668 121.223 -0.039 0.000 2.828 216 L HA 0.713 5.062 4.340 0.015 0.000 0.264 216 L C -0.468 176.379 176.870 -0.038 0.000 1.106 216 L CA -1.212 53.608 54.840 -0.033 0.000 0.955 216 L CB 2.346 44.385 42.059 -0.033 0.000 1.558 216 L HN 0.838 nan 8.230 nan 0.000 0.386 217 T N -4.354 110.182 114.554 -0.031 0.000 2.887 217 T HA 0.500 4.859 4.350 0.015 0.000 0.292 217 T C -2.557 172.125 174.700 -0.030 0.000 1.087 217 T CA -1.824 60.258 62.100 -0.031 0.000 1.009 217 T CB 2.318 71.174 68.868 -0.021 0.000 1.203 217 T HN 0.230 nan 8.240 nan 0.000 0.518 218 P HA -0.071 nan 4.420 nan 0.000 0.214 218 P C 1.199 178.487 177.300 -0.019 0.000 1.163 218 P CA 0.987 64.072 63.100 -0.026 0.000 0.883 218 P CB 0.007 31.693 31.700 -0.023 0.000 0.788 219 D N -0.752 119.638 120.400 -0.016 0.000 2.178 219 D HA -0.158 4.492 4.640 0.015 0.000 0.201 219 D C 1.793 178.086 176.300 -0.011 0.000 0.980 219 D CA 1.056 55.049 54.000 -0.012 0.000 0.842 219 D CB -0.028 40.766 40.800 -0.010 0.000 0.948 219 D HN 0.341 nan 8.370 nan 0.000 0.472 220 E N 0.499 120.691 120.200 -0.013 0.000 2.033 220 E HA -0.044 4.315 4.350 0.015 0.000 0.189 220 E C 2.217 178.809 176.600 -0.013 0.000 0.979 220 E CA 0.699 57.091 56.400 -0.012 0.000 0.802 220 E CB -0.066 29.626 29.700 -0.013 0.000 0.763 220 E HN 0.124 nan 8.360 nan 0.000 0.449 221 A N 1.875 124.685 122.820 -0.017 0.000 1.903 221 A HA -0.312 4.017 4.320 0.015 0.000 0.219 221 A C 1.964 179.541 177.584 -0.013 0.000 1.191 221 A CA 1.949 53.976 52.037 -0.018 0.000 0.638 221 A CB -0.647 18.338 19.000 -0.024 0.000 0.823 221 A HN 0.209 nan 8.150 nan 0.000 0.451 222 E N -1.099 119.093 120.200 -0.012 0.000 2.153 222 E HA -0.216 4.143 4.350 0.015 0.000 0.194 222 E C 1.988 178.584 176.600 -0.007 0.000 0.988 222 E CA 1.113 57.508 56.400 -0.009 0.000 0.811 222 E CB -0.087 29.608 29.700 -0.009 0.000 0.746 222 E HN 0.652 nan 8.360 nan 0.000 0.466 223 E N 0.929 121.125 120.200 -0.007 0.000 2.204 223 E HA -0.115 4.244 4.350 0.015 0.000 0.194 223 E C 1.689 178.286 176.600 -0.004 0.000 0.989 223 E CA 0.750 57.147 56.400 -0.005 0.000 0.824 223 E CB -0.049 29.648 29.700 -0.005 0.000 0.756 223 E HN 0.263 nan 8.360 nan 0.000 0.477 224 L N -0.460 120.760 121.223 -0.005 0.000 2.341 224 L HA 0.001 4.350 4.340 0.015 0.000 0.214 224 L C 1.566 178.435 176.870 -0.002 0.000 1.115 224 L CA 0.180 55.018 54.840 -0.004 0.000 0.820 224 L CB -0.087 41.969 42.059 -0.005 0.000 0.944 224 L HN 0.125 nan 8.230 nan 0.000 0.452 225 I N -0.612 119.956 120.570 -0.003 0.000 3.251 225 I HA -0.085 4.094 4.170 0.015 0.000 0.277 225 I C 2.411 178.528 176.117 0.000 0.000 1.268 225 I CA 0.973 62.273 61.300 -0.001 0.000 1.449 225 I CB -0.276 37.724 38.000 -0.001 0.000 1.083 225 I HN 0.075 nan 8.210 nan 0.000 0.464 226 R N 0.561 121.061 120.500 -0.001 0.000 2.055 226 R HA -0.046 4.303 4.340 0.015 0.000 0.221 226 R C 1.787 178.087 176.300 -0.000 0.000 1.154 226 R CA 1.420 57.520 56.100 -0.001 0.000 0.975 226 R CB -0.509 29.790 30.300 -0.002 0.000 0.869 226 R HN 0.407 nan 8.270 nan 0.000 0.437 227 D N -0.679 119.720 120.400 -0.001 0.000 2.264 227 D HA -0.011 4.638 4.640 0.015 0.000 0.208 227 D C 0.934 177.234 176.300 0.001 0.000 0.966 227 D CA 1.151 55.151 54.000 -0.000 0.000 0.864 227 D CB 0.069 40.869 40.800 -0.001 0.000 0.933 227 D HN 0.375 nan 8.370 nan 0.000 0.499 228 G N -1.472 107.329 108.800 0.001 0.000 2.173 228 G HA2 -0.240 3.729 3.960 0.015 0.000 0.174 228 G HA3 -0.240 3.729 3.960 0.015 0.000 0.174 228 G C 0.859 175.760 174.900 0.002 0.000 1.025 228 G CA 0.341 45.443 45.100 0.002 0.000 0.706 228 G HN 0.304 nan 8.290 nan 0.000 0.499 229 T N -0.234 114.320 114.554 0.001 0.000 2.901 229 T HA 0.136 4.495 4.350 0.015 0.000 0.252 229 T C 1.465 176.165 174.700 0.001 0.000 1.035 229 T CA 1.142 63.243 62.100 0.001 0.000 1.142 229 T CB 0.239 69.107 68.868 -0.000 0.000 0.869 229 T HN 0.383 nan 8.240 nan 0.000 0.442 230 V N 3.699 123.613 119.914 0.000 0.000 2.352 230 V HA 0.254 4.383 4.120 0.015 0.000 0.253 230 V C 0.225 176.321 176.094 0.003 0.000 1.083 230 V CA 0.031 62.332 62.300 0.001 0.000 0.993 230 V CB -0.394 31.428 31.823 -0.001 0.000 1.111 230 V HN 0.347 nan 8.190 nan 0.000 0.490 231 T N 2.970 117.526 114.554 0.003 0.000 2.940 231 T HA 0.812 5.171 4.350 0.015 0.000 0.288 231 T C 0.685 175.388 174.700 0.006 0.000 1.045 231 T CA 0.469 62.573 62.100 0.005 0.000 1.018 231 T CB 1.795 70.666 68.868 0.005 0.000 1.151 231 T HN 1.120 nan 8.240 nan 0.000 0.529 232 G N 0.979 109.784 108.800 0.009 0.000 2.512 232 G HA2 -0.117 3.852 3.960 0.015 0.000 0.254 232 G HA3 -0.117 3.852 3.960 0.015 0.000 0.254 232 G C 0.950 175.856 174.900 0.011 0.000 1.199 232 G CA 0.178 45.283 45.100 0.009 0.000 0.941 232 G HN 1.267 nan 8.290 nan 0.000 0.569 233 G N -0.723 108.082 108.800 0.008 0.000 2.920 233 G HA2 0.304 4.274 3.960 0.015 0.000 0.208 233 G HA3 0.304 4.274 3.960 0.015 0.000 0.208 233 G C 1.451 176.353 174.900 0.005 0.000 1.159 233 G CA 1.573 46.677 45.100 0.008 0.000 0.784 233 G HN 0.828 nan 8.290 nan 0.000 0.535 234 M N 0.715 120.317 119.600 0.003 0.000 2.659 234 M HA 0.328 4.817 4.480 0.015 0.000 0.243 234 M C 1.667 177.968 176.300 0.002 0.000 1.111 234 M CA 0.471 55.772 55.300 0.001 0.000 1.070 234 M CB -0.457 32.143 32.600 0.001 0.000 1.525 234 M HN 0.242 nan 8.290 nan 0.000 0.517 235 I N -0.504 120.070 120.570 0.006 0.000 2.385 235 I HA -0.003 4.176 4.170 0.015 0.000 0.244 235 I C -0.649 175.472 176.117 0.006 0.000 1.089 235 I CA 0.401 61.705 61.300 0.006 0.000 1.410 235 I CB -1.937 36.070 38.000 0.011 0.000 1.117 235 I HN 0.116 nan 8.210 nan 0.000 0.429 236 P HA -0.201 nan 4.420 nan 0.000 0.215 236 P C 1.387 178.689 177.300 0.004 0.000 1.163 236 P CA 1.726 64.831 63.100 0.010 0.000 0.894 236 P CB -0.007 31.701 31.700 0.013 0.000 0.791 237 K N -0.610 119.791 120.400 0.001 0.000 1.978 237 K HA -0.112 4.217 4.320 0.015 0.000 0.214 237 K C 1.989 178.586 176.600 -0.006 0.000 1.049 237 K CA 1.568 57.854 56.287 -0.002 0.000 0.939 237 K CB -1.262 31.237 32.500 -0.001 0.000 0.721 237 K HN -0.073 nan 8.250 nan 0.000 0.441 238 V N 2.004 121.914 119.914 -0.007 0.000 2.428 238 V HA -0.317 3.812 4.120 0.015 0.000 0.255 238 V C 1.982 178.068 176.094 -0.014 0.000 1.080 238 V CA 1.993 64.286 62.300 -0.012 0.000 1.083 238 V CB -0.626 31.191 31.823 -0.011 0.000 0.665 238 V HN 0.355 nan 8.190 nan 0.000 0.461 239 E N -0.911 119.284 120.200 -0.008 0.000 2.028 239 E HA -0.183 4.177 4.350 0.015 0.000 0.191 239 E C 2.285 178.879 176.600 -0.011 0.000 0.988 239 E CA 1.719 58.114 56.400 -0.008 0.000 0.799 239 E CB -0.391 29.308 29.700 -0.002 0.000 0.755 239 E HN 0.628 nan 8.360 nan 0.000 0.447 240 C N 1.065 120.360 119.300 -0.009 0.000 2.385 240 C HA -0.232 4.237 4.460 0.015 0.000 0.275 240 C C 2.875 177.855 174.990 -0.017 0.000 1.207 240 C CA 0.887 59.899 59.018 -0.010 0.000 1.760 240 C CB -1.230 26.506 27.740 -0.007 0.000 2.051 240 C HN 0.557 nan 8.230 nan 0.000 0.467 241 A N 0.651 123.458 122.820 -0.022 0.000 1.869 241 A HA -0.196 4.133 4.320 0.015 0.000 0.218 241 A C 2.281 179.842 177.584 -0.038 0.000 1.203 241 A CA 2.898 54.914 52.037 -0.035 0.000 0.638 241 A CB -1.030 17.945 19.000 -0.041 0.000 0.831 241 A HN 0.397 nan 8.150 nan 0.000 0.450 242 V N -0.418 119.478 119.914 -0.031 0.000 2.220 242 V HA -0.269 3.861 4.120 0.015 0.000 0.246 242 V C 2.731 178.810 176.094 -0.024 0.000 1.049 242 V CA 2.470 64.754 62.300 -0.028 0.000 1.003 242 V CB -1.351 30.459 31.823 -0.021 0.000 0.634 242 V HN 0.706 nan 8.190 nan 0.000 0.444 243 S N 0.114 115.803 115.700 -0.018 0.000 2.390 243 S HA -0.351 4.128 4.470 0.015 0.000 0.234 243 S C 2.094 176.684 174.600 -0.017 0.000 1.063 243 S CA 2.463 60.654 58.200 -0.015 0.000 1.108 243 S CB -0.598 62.596 63.200 -0.011 0.000 0.975 243 S HN 0.697 nan 8.310 nan 0.000 0.442 244 A N 0.566 123.374 122.820 -0.021 0.000 1.877 244 A HA -0.022 4.307 4.320 0.015 0.000 0.216 244 A C 2.410 179.978 177.584 -0.028 0.000 1.186 244 A CA 1.926 53.949 52.037 -0.023 0.000 0.620 244 A CB -1.159 17.825 19.000 -0.028 0.000 0.822 244 A HN 0.501 nan 8.150 nan 0.000 0.443 245 V N 0.799 120.691 119.914 -0.036 0.000 2.287 245 V HA -0.318 3.811 4.120 0.015 0.000 0.248 245 V C 2.603 178.682 176.094 -0.026 0.000 1.053 245 V CA 2.370 64.646 62.300 -0.039 0.000 1.027 245 V CB -0.950 30.845 31.823 -0.048 0.000 0.646 245 V HN 0.613 nan 8.190 nan 0.000 0.447 246 R N 0.634 121.122 120.500 -0.021 0.000 2.189 246 R HA 0.018 4.368 4.340 0.015 0.000 0.218 246 R C 2.226 178.520 176.300 -0.010 0.000 1.074 246 R CA 1.081 57.172 56.100 -0.014 0.000 0.991 246 R CB -0.631 29.662 30.300 -0.013 0.000 0.883 246 R HN 0.540 nan 8.270 nan 0.000 0.457 247 G N 0.190 108.983 108.800 -0.011 0.000 2.776 247 G HA2 0.138 4.107 3.960 0.015 0.000 0.209 247 G HA3 0.138 4.107 3.960 0.015 0.000 0.209 247 G C 0.931 175.829 174.900 -0.004 0.000 1.145 247 G CA 0.565 45.661 45.100 -0.007 0.000 0.791 247 G HN 0.496 nan 8.290 nan 0.000 0.530 248 G N -1.453 107.344 108.800 -0.005 0.000 2.253 248 G HA2 -0.229 3.740 3.960 0.015 0.000 0.209 248 G HA3 -0.229 3.740 3.960 0.015 0.000 0.209 248 G C 0.332 175.230 174.900 -0.003 0.000 0.997 248 G CA -0.070 45.030 45.100 0.000 0.000 0.640 248 G HN 0.638 nan 8.290 nan 0.000 0.496 249 V N 2.162 122.068 119.914 -0.014 0.000 2.599 249 V HA 0.400 4.530 4.120 0.015 0.000 0.300 249 V C 2.174 178.247 176.094 -0.034 0.000 1.034 249 V CA 1.148 63.432 62.300 -0.027 0.000 1.115 249 V CB 0.854 32.653 31.823 -0.041 0.000 0.934 249 V HN 0.655 nan 8.190 nan 0.000 0.485 250 G N 3.429 112.207 108.800 -0.036 0.000 2.491 250 G HA2 0.130 4.100 3.960 0.015 0.000 0.218 250 G HA3 0.130 4.100 3.960 0.015 0.000 0.218 250 G C 0.451 175.316 174.900 -0.058 0.000 1.180 250 G CA 1.092 46.174 45.100 -0.030 0.000 0.774 250 G HN 1.277 nan 8.290 nan 0.000 0.562 251 A N -2.353 120.406 122.820 -0.103 0.000 2.610 251 A HA 0.657 4.986 4.320 0.015 0.000 0.291 251 A C -1.534 175.938 177.584 -0.187 0.000 1.086 251 A CA -0.397 51.547 52.037 -0.153 0.000 0.677 251 A CB 1.354 20.254 19.000 -0.166 0.000 1.278 251 A HN 0.620 nan 8.150 nan 0.000 0.414 252 V N 1.406 121.155 119.914 -0.275 0.000 2.864 252 V HA 0.624 4.754 4.120 0.015 0.000 0.314 252 V C -0.886 174.962 176.094 -0.409 0.000 1.073 252 V CA -0.611 61.560 62.300 -0.215 0.000 0.956 252 V CB 1.989 33.732 31.823 -0.133 0.000 1.023 252 V HN 0.892 nan 8.190 nan 0.000 0.435 253 H N 3.463 122.472 119.070 -0.101 0.000 2.840 253 H HA 0.485 5.050 4.556 0.015 0.000 0.340 253 H C -1.475 173.829 175.328 -0.041 0.000 1.004 253 H CA -0.474 55.527 56.048 -0.079 0.000 1.288 253 H CB 2.191 31.888 29.762 -0.110 0.000 1.607 253 H HN 0.411 nan 8.280 nan 0.000 0.522 254 I N 5.527 126.131 120.570 0.057 0.000 2.330 254 I HA 0.236 4.415 4.170 0.015 0.000 0.286 254 I C 0.577 176.728 176.117 0.056 0.000 1.025 254 I CA -0.232 61.093 61.300 0.043 0.000 1.197 254 I CB 0.447 38.454 38.000 0.011 0.000 1.358 254 I HN 0.407 nan 8.210 nan 0.000 0.467 255 I N 1.339 121.948 120.570 0.066 0.000 3.108 255 I HA 0.624 4.804 4.170 0.015 0.000 0.312 255 I C -0.217 175.932 176.117 0.054 0.000 1.095 255 I CA -1.010 60.329 61.300 0.064 0.000 1.000 255 I CB 1.873 39.920 38.000 0.077 0.000 1.229 255 I HN 0.278 nan 8.210 nan 0.000 0.454 256 N N 2.280 121.011 118.700 0.051 0.000 2.402 256 N HA 0.131 4.880 4.740 0.015 0.000 0.259 256 N C 1.052 176.591 175.510 0.049 0.000 1.167 256 N CA 0.540 53.614 53.050 0.039 0.000 0.949 256 N CB 1.286 39.793 38.487 0.034 0.000 1.212 256 N HN 0.951 nan 8.380 nan 0.000 0.493 257 G N 2.611 111.430 108.800 0.031 0.000 2.485 257 G HA2 -0.248 3.721 3.960 0.015 0.000 0.221 257 G HA3 -0.248 3.721 3.960 0.015 0.000 0.221 257 G C 1.326 176.239 174.900 0.021 0.000 1.115 257 G CA 0.941 46.057 45.100 0.027 0.000 0.751 257 G HN 0.609 nan 8.290 nan 0.000 0.567 258 G N 0.325 109.130 108.800 0.007 0.000 2.394 258 G HA2 0.008 3.978 3.960 0.015 0.000 0.215 258 G HA3 0.008 3.978 3.960 0.015 0.000 0.215 258 G C 0.848 175.763 174.900 0.024 0.000 1.165 258 G CA 0.268 45.370 45.100 0.004 0.000 0.784 258 G HN 0.465 nan 8.290 nan 0.000 0.535 259 L N 2.561 123.807 121.223 0.039 0.000 2.742 259 L HA 0.134 4.483 4.340 0.015 0.000 0.275 259 L C 0.326 177.233 176.870 0.063 0.000 1.141 259 L CA -0.625 54.245 54.840 0.050 0.000 0.987 259 L CB -0.864 41.231 42.059 0.059 0.000 1.319 259 L HN 0.286 nan 8.230 nan 0.000 0.478 260 E N 5.648 125.868 120.200 0.033 0.000 2.558 260 E HA -0.116 4.244 4.350 0.015 0.000 0.255 260 E C 0.107 176.743 176.600 0.059 0.000 0.968 260 E CA 0.742 57.133 56.400 -0.015 0.000 0.939 260 E CB -0.215 29.443 29.700 -0.070 0.000 0.921 260 E HN 0.749 nan 8.360 nan 0.000 0.477 261 H N 0.361 119.475 119.070 0.073 0.000 2.936 261 H HA -0.251 4.314 4.556 0.015 0.000 0.276 261 H C 1.227 176.593 175.328 0.063 0.000 1.216 261 H CA 0.005 56.087 56.048 0.056 0.000 1.132 261 H CB -1.089 28.696 29.762 0.040 0.000 1.303 261 H HN 0.684 nan 8.280 nan 0.000 0.370 262 A N 0.686 123.614 122.820 0.179 0.000 1.883 262 A HA -0.200 4.129 4.320 0.015 0.000 0.217 262 A C 2.317 179.963 177.584 0.103 0.000 1.186 262 A CA 1.853 53.969 52.037 0.131 0.000 0.624 262 A CB -0.405 18.671 19.000 0.127 0.000 0.822 262 A HN 0.509 nan 8.150 nan 0.000 0.444 263 I N -1.134 119.496 120.570 0.101 0.000 2.091 263 I HA -0.289 3.890 4.170 0.015 0.000 0.239 263 I C 2.521 178.664 176.117 0.044 0.000 1.061 263 I CA 1.726 63.045 61.300 0.033 0.000 1.317 263 I CB -0.534 37.447 38.000 -0.031 0.000 1.031 263 I HN 0.361 nan 8.210 nan 0.000 0.401 264 L N 0.702 121.986 121.223 0.102 0.000 1.990 264 L HA -0.246 4.103 4.340 0.015 0.000 0.213 264 L C 2.426 179.411 176.870 0.190 0.000 1.072 264 L CA 1.921 56.867 54.840 0.177 0.000 0.755 264 L CB -0.451 41.638 42.059 0.050 0.000 0.889 264 L HN 0.144 nan 8.230 nan 0.000 0.432 265 L N -1.105 120.190 121.223 0.120 0.000 2.083 265 L HA -0.194 4.155 4.340 0.015 0.000 0.209 265 L C 2.496 179.405 176.870 0.066 0.000 1.083 265 L CA 1.281 56.184 54.840 0.105 0.000 0.752 265 L CB -0.553 41.561 42.059 0.092 0.000 0.899 265 L HN 0.318 nan 8.230 nan 0.000 0.433 266 E N 0.723 120.930 120.200 0.011 0.000 2.152 266 E HA -0.145 4.214 4.350 0.015 0.000 0.192 266 E C 1.982 178.467 176.600 -0.192 0.000 0.983 266 E CA 1.256 57.612 56.400 -0.073 0.000 0.818 266 E CB -0.000 29.633 29.700 -0.111 0.000 0.758 266 E HN 0.477 nan 8.360 nan 0.000 0.467 267 I N -1.069 119.366 120.570 -0.225 0.000 2.867 267 I HA -0.013 4.167 4.170 0.015 0.000 0.265 267 I C 0.761 176.595 176.117 -0.471 0.000 1.162 267 I CA 0.277 61.332 61.300 -0.409 0.000 1.471 267 I CB 0.128 37.809 38.000 -0.533 0.000 1.123 267 I HN 0.019 nan 8.210 nan 0.000 0.440 268 F N 0.652 120.652 119.950 0.083 0.000 2.695 268 F HA 0.181 4.718 4.527 0.016 0.000 0.303 268 F C 1.200 177.168 175.800 0.279 0.000 1.091 268 F CA -0.409 57.726 58.000 0.224 0.000 1.300 268 F CB 0.037 39.141 39.000 0.173 0.000 1.071 268 F HN -0.094 nan 8.300 nan 0.000 0.578 269 S N -0.651 115.209 115.700 0.266 0.000 2.532 269 S HA 0.408 4.887 4.470 0.015 0.000 0.301 269 S C 0.849 175.579 174.600 0.217 0.000 1.083 269 S CA -0.831 57.522 58.200 0.256 0.000 1.025 269 S CB 2.188 65.482 63.200 0.157 0.000 1.056 269 S HN 0.253 nan 8.310 nan 0.000 0.494 270 R N 0.971 121.637 120.500 0.277 0.000 2.235 270 R HA 0.118 4.468 4.340 0.015 0.000 0.213 270 R C 1.254 177.624 176.300 0.117 0.000 1.059 270 R CA 0.987 57.227 56.100 0.235 0.000 0.997 270 R CB -0.095 30.351 30.300 0.243 0.000 0.884 270 R HN 0.717 nan 8.270 nan 0.000 0.462 271 K N -0.648 119.808 120.400 0.094 0.000 2.352 271 K HA 0.165 4.494 4.320 0.015 0.000 0.194 271 K C 0.583 177.218 176.600 0.057 0.000 1.038 271 K CA 0.415 56.743 56.287 0.068 0.000 1.023 271 K CB 0.816 33.353 32.500 0.062 0.000 0.840 271 K HN 0.301 nan 8.250 nan 0.000 0.519 272 G N 2.099 110.930 108.800 0.053 0.000 2.894 272 G HA2 -0.250 3.719 3.960 0.015 0.000 0.247 272 G HA3 -0.250 3.719 3.960 0.015 0.000 0.247 272 G C 0.234 175.165 174.900 0.052 0.000 1.442 272 G CA 0.056 45.183 45.100 0.045 0.000 0.897 272 G HN 0.246 nan 8.290 nan 0.000 0.550 273 I N -1.970 118.631 120.570 0.052 0.000 4.240 273 I HA 0.659 4.839 4.170 0.015 0.000 0.331 273 I C 1.184 177.332 176.117 0.051 0.000 1.381 273 I CA 0.430 61.761 61.300 0.052 0.000 1.136 273 I CB 0.259 38.292 38.000 0.056 0.000 1.137 273 I HN 1.197 nan 8.210 nan 0.000 0.411 274 G N 0.079 108.915 108.800 0.059 0.000 3.021 274 G HA2 0.598 4.568 3.960 0.015 0.000 0.290 274 G HA3 0.598 4.568 3.960 0.015 0.000 0.290 274 G C -1.219 173.711 174.900 0.050 0.000 1.291 274 G CA -0.499 44.634 45.100 0.055 0.000 0.834 274 G HN -0.035 nan 8.290 nan 0.000 0.564 275 T N 1.131 115.704 114.554 0.032 0.000 2.806 275 T HA 0.496 4.856 4.350 0.015 0.000 0.290 275 T C -0.030 174.645 174.700 -0.042 0.000 0.966 275 T CA 0.052 62.151 62.100 -0.001 0.000 1.060 275 T CB 1.080 69.941 68.868 -0.011 0.000 0.927 275 T HN 0.482 nan 8.240 nan 0.000 0.485 276 M N 4.913 124.455 119.600 -0.098 0.000 2.243 276 M HA 0.522 5.012 4.480 0.015 0.000 0.324 276 M C -1.668 174.501 176.300 -0.218 0.000 1.031 276 M CA -0.881 54.248 55.300 -0.285 0.000 0.949 276 M CB 0.681 33.086 32.600 -0.325 0.000 1.615 276 M HN 0.349 nan 8.290 nan 0.000 0.430 277 I N 5.777 126.199 120.570 -0.246 0.000 2.354 277 I HA 0.532 4.712 4.170 0.015 0.000 0.292 277 I C -0.536 175.484 176.117 -0.162 0.000 0.989 277 I CA -0.220 60.987 61.300 -0.154 0.000 1.188 277 I CB 1.139 39.070 38.000 -0.114 0.000 1.342 277 I HN 0.789 nan 8.210 nan 0.000 0.457 278 K N 4.577 124.911 120.400 -0.110 0.000 2.617 278 K HA 0.569 4.898 4.320 0.015 0.000 0.293 278 K C -1.071 175.499 176.600 -0.050 0.000 1.034 278 K CA -0.918 55.317 56.287 -0.087 0.000 0.884 278 K CB 1.808 34.253 32.500 -0.092 0.000 1.541 278 K HN 0.164 nan 8.250 nan 0.000 0.409 279 E N 0.835 121.014 120.200 -0.034 0.000 2.342 279 E HA 0.276 4.635 4.350 0.015 0.000 0.257 279 E C -0.335 176.258 176.600 -0.011 0.000 1.150 279 E CA -0.555 55.833 56.400 -0.019 0.000 0.926 279 E CB 0.666 30.358 29.700 -0.012 0.000 1.074 279 E HN 0.433 nan 8.360 nan 0.000 0.449 280 L N 1.610 122.830 121.223 -0.005 0.000 2.276 280 L HA 0.174 4.523 4.340 0.015 0.000 0.286 280 L C 0.045 176.919 176.870 0.007 0.000 1.061 280 L CA 0.021 54.862 54.840 0.001 0.000 0.807 280 L CB 0.165 42.225 42.059 0.000 0.000 1.177 280 L HN 0.604 nan 8.230 nan 0.000 0.429 281 E N 1.303 121.510 120.200 0.012 0.000 3.053 281 E HA 0.238 4.598 4.350 0.015 0.000 0.107 281 E C 0.079 176.693 176.600 0.023 0.000 0.870 281 E CA 0.027 56.438 56.400 0.017 0.000 1.570 281 E CB -0.863 28.848 29.700 0.018 0.000 0.948 281 E HN 0.666 nan 8.360 nan 0.000 0.337 282 G N 0.000 108.814 108.800 0.024 0.000 5.446 282 G HA2 0.000 3.969 3.960 0.015 0.000 0.244 282 G HA3 0.000 3.969 3.960 0.015 0.000 0.244 282 G CA 0.000 45.118 45.100 0.030 0.000 0.502 282 G HN 0.000 nan 8.290 nan 0.000 0.925