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 2q0j_1_A DATA FIRST_RESID -8 DATA SEQUENCE SGLVPRGSHM LRLSAPGQLD DDLCLLGDVQ VPVFLLRLGE ASWALVEGGI DATA SEQUENCE SRDAELVWAD LCRWVADPSQ VHYWLITHKH YDHCGLLPYL CPRLPNVQVL DATA SEQUENCE ASERTCQAWK SESAVRVVER LNRQLLRAEQ RLPEACAWDA LPVRAVADGE DATA SEQUENCE WLELGPRHRL QVIEAHGHSD DHVVFYDVRR RRLFCGDALG EFDEAEGVWR DATA SEQUENCE PLVFDDMEAY LESLERLQRL PTLLQLIPGH GGLLRGRLAA DGAESAYTEC DATA SEQUENCE LRLCRRLLWR QSMGESLDEL SEELHRAWGG QSVDFLPGEL HLGSMRRMLE DATA SEQUENCE ILSRQALPLD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -8 S HA 0.000 nan 4.470 nan 0.000 0.327 -8 S C 0.000 174.609 174.600 0.015 0.000 1.055 -8 S CA 0.000 58.209 58.200 0.015 0.000 1.107 -8 S CB 0.000 63.210 63.200 0.017 0.000 0.593 -7 G N 1.036 109.846 108.800 0.015 0.000 2.505 -7 G HA2 0.381 3.038 3.960 -2.171 0.000 0.214 -7 G HA3 0.381 3.038 3.960 -2.171 0.000 0.214 -7 G C 2.009 176.918 174.900 0.016 0.000 1.237 -7 G CA 2.371 47.480 45.100 0.015 0.000 0.802 -7 G HN 2.219 nan 8.290 nan 0.000 0.549 -6 L N 0.557 121.790 121.223 0.016 0.000 2.551 -6 L HA -0.052 2.985 4.340 -2.171 0.000 0.221 -6 L C 3.242 180.121 176.870 0.015 0.000 1.124 -6 L CA 3.210 58.059 54.840 0.016 0.000 0.793 -6 L CB -1.920 40.148 42.059 0.015 0.000 0.897 -6 L HN 0.725 nan 8.230 nan 0.000 0.445 -5 V N -2.036 117.886 119.914 0.015 0.000 2.515 -5 V HA 0.041 2.858 4.120 -2.171 0.000 0.250 -5 V C 1.094 177.197 176.094 0.014 0.000 1.058 -5 V CA 2.856 65.165 62.300 0.014 0.000 1.064 -5 V CB -1.431 30.401 31.823 0.013 0.000 0.675 -5 V HN 0.590 nan 8.190 nan 0.000 0.461 -4 P HA 0.646 nan 4.420 nan 0.000 0.289 -4 P C 0.349 177.658 177.300 0.015 0.000 1.303 -4 P CA 1.204 64.312 63.100 0.014 0.000 0.946 -4 P CB 0.088 31.795 31.700 0.013 0.000 1.454 -3 R N -0.310 120.200 120.500 0.017 0.000 2.628 -3 R HA 0.683 3.720 4.340 -2.171 0.000 0.288 -3 R C 0.386 176.699 176.300 0.022 0.000 0.980 -3 R CA 0.055 56.167 56.100 0.019 0.000 0.891 -3 R CB 0.746 31.059 30.300 0.021 0.000 1.188 -3 R HN 0.270 nan 8.270 nan 0.000 0.450 -2 G N 1.025 109.840 108.800 0.024 0.000 2.865 -2 G HA2 0.488 3.146 3.960 -2.171 0.000 0.292 -2 G HA3 0.488 3.146 3.960 -2.171 0.000 0.292 -2 G C 0.505 175.429 174.900 0.040 0.000 0.800 -2 G CA 0.822 45.939 45.100 0.029 0.000 1.838 -2 G HN 1.269 nan 8.290 nan 0.000 0.535 -1 S N 0.781 116.505 115.700 0.040 0.000 2.707 -1 S HA 0.576 3.743 4.470 -2.171 0.000 0.276 -1 S C 0.028 174.678 174.600 0.084 0.000 1.179 -1 S CA -0.724 57.512 58.200 0.060 0.000 0.992 -1 S CB 0.568 63.797 63.200 0.048 0.000 1.030 -1 S HN 0.726 nan 8.310 nan 0.000 0.554 0 H N 0.840 119.917 119.070 0.012 0.000 2.620 0 H HA 0.545 3.798 4.556 -2.171 0.000 0.313 0 H C -0.444 174.890 175.328 0.012 0.000 1.075 0 H CA -0.096 55.959 56.048 0.010 0.000 1.397 0 H CB 0.207 29.974 29.762 0.008 0.000 1.446 0 H HN 0.520 nan 8.280 nan 0.000 0.493 1 M N 6.323 125.679 119.600 -0.408 0.000 2.188 1 M HA 0.136 3.313 4.480 -2.171 0.000 0.357 1 M C 0.606 176.702 176.300 -0.341 0.000 1.204 1 M CA -0.290 54.855 55.300 -0.258 0.000 1.095 1 M CB 1.457 33.951 32.600 -0.176 0.000 1.604 1 M HN 0.659 nan 8.290 nan 0.000 0.464 2 L N 1.203 122.341 121.223 -0.141 0.000 2.375 2 L HA 0.188 3.225 4.340 -2.171 0.000 0.215 2 L C 0.968 177.776 176.870 -0.103 0.000 1.108 2 L CA 0.553 55.344 54.840 -0.081 0.000 0.830 2 L CB -0.117 41.943 42.059 0.003 0.000 0.959 2 L HN 0.620 nan 8.230 nan 0.000 0.457 3 R N 0.843 121.282 120.500 -0.102 0.000 2.513 3 R HA 0.484 3.521 4.340 -2.171 0.000 0.301 3 R C -1.355 174.902 176.300 -0.072 0.000 0.968 3 R CA -0.536 55.499 56.100 -0.108 0.000 0.872 3 R CB 1.311 31.548 30.300 -0.106 0.000 1.177 3 R HN 0.012 nan 8.270 nan 0.000 0.444 4 L N 4.163 125.352 121.223 -0.057 0.000 2.257 4 L HA 0.322 3.360 4.340 -2.171 0.000 0.290 4 L C 0.506 177.389 176.870 0.022 0.000 1.044 4 L CA -0.331 54.498 54.840 -0.017 0.000 0.810 4 L CB 1.749 43.803 42.059 -0.009 0.000 1.193 4 L HN 0.827 nan 8.230 nan 0.000 0.425 5 S N 0.771 116.489 115.700 0.030 0.000 2.952 5 S HA 0.490 3.657 4.470 -2.171 0.000 0.251 5 S C 0.027 174.658 174.600 0.051 0.000 1.021 5 S CA -0.379 57.851 58.200 0.050 0.000 1.067 5 S CB 0.827 64.055 63.200 0.048 0.000 1.002 5 S HN 0.552 nan 8.310 nan 0.000 0.574 6 A N 2.076 124.925 122.820 0.049 0.000 2.355 6 A HA 0.887 3.904 4.320 -2.171 0.000 0.324 6 A C -3.013 174.604 177.584 0.056 0.000 1.117 6 A CA -2.017 50.049 52.037 0.048 0.000 0.785 6 A CB 0.400 19.427 19.000 0.045 0.000 1.254 6 A HN 0.283 nan 8.150 nan 0.000 0.453 7 P HA 0.459 nan 4.420 nan 0.000 0.267 7 P C 0.634 178.005 177.300 0.118 0.000 1.200 7 P CA 1.363 64.502 63.100 0.064 0.000 0.772 7 P CB 0.702 32.435 31.700 0.054 0.000 0.855 8 G N 0.687 109.589 108.800 0.170 0.000 2.318 8 G HA2 -0.060 2.597 3.960 -2.171 0.000 0.367 8 G HA3 -0.060 2.597 3.960 -2.171 0.000 0.367 8 G C -1.275 173.669 174.900 0.074 0.000 1.260 8 G CA -0.863 44.407 45.100 0.283 0.000 1.055 8 G HN 0.643 nan 8.290 nan 0.000 0.484 9 Q N -0.144 119.667 119.800 0.019 0.000 2.297 9 Q HA 0.585 3.622 4.340 -2.171 0.000 0.267 9 Q C 1.146 177.117 176.000 -0.049 0.000 1.006 9 Q CA -0.111 55.592 55.803 -0.165 0.000 0.896 9 Q CB 0.574 29.209 28.738 -0.171 0.000 1.186 9 Q HN 0.486 nan 8.270 nan 0.000 0.392 10 L N 2.163 123.357 121.223 -0.048 0.000 2.425 10 L HA 0.354 3.391 4.340 -2.171 0.000 0.215 10 L C 0.466 177.325 176.870 -0.018 0.000 1.065 10 L CA 0.129 54.967 54.840 -0.003 0.000 0.842 10 L CB 0.327 42.410 42.059 0.040 0.000 1.033 10 L HN 0.648 nan 8.230 nan 0.000 0.474 11 D N -1.914 118.465 120.400 -0.034 0.000 2.677 11 D HA 0.090 3.428 4.640 -2.171 0.000 0.298 11 D C -0.309 175.968 176.300 -0.039 0.000 1.250 11 D CA -0.417 53.568 54.000 -0.026 0.000 0.888 11 D CB 1.454 42.242 40.800 -0.019 0.000 1.397 11 D HN -0.259 nan 8.370 nan 0.000 0.461 12 D N -0.433 119.952 120.400 -0.025 0.000 2.149 12 D HA -0.118 3.219 4.640 -2.171 0.000 0.198 12 D C 1.029 177.307 176.300 -0.036 0.000 0.990 12 D CA 1.273 55.257 54.000 -0.027 0.000 0.839 12 D CB 0.114 40.903 40.800 -0.018 0.000 0.948 12 D HN 0.507 nan 8.370 nan 0.000 0.460 13 D N -0.716 119.678 120.400 -0.010 0.000 2.398 13 D HA 0.045 3.382 4.640 -2.171 0.000 0.210 13 D C 0.135 176.428 176.300 -0.012 0.000 1.094 13 D CA -0.289 53.717 54.000 0.009 0.000 0.839 13 D CB 0.184 41.074 40.800 0.151 0.000 0.963 13 D HN 0.110 nan 8.370 nan 0.000 0.506 14 L N 0.707 121.907 121.223 -0.038 0.000 2.470 14 L HA 0.471 3.509 4.340 -2.171 0.000 0.268 14 L C -1.790 175.028 176.870 -0.088 0.000 0.964 14 L CA -0.474 54.366 54.840 -0.001 0.000 0.839 14 L CB 2.034 44.130 42.059 0.062 0.000 1.276 14 L HN 0.003 nan 8.230 nan 0.000 0.403 15 C N 4.021 123.260 119.300 -0.103 0.000 2.707 15 C HA 0.609 3.766 4.460 -2.171 0.000 0.313 15 C C -0.293 174.702 174.990 0.009 0.000 1.209 15 C CA -1.151 57.741 59.018 -0.209 0.000 1.635 15 C CB 1.712 29.052 27.740 -0.667 0.000 2.206 15 C HN 0.865 nan 8.230 nan 0.000 0.485 16 L N 3.144 124.372 121.223 0.009 0.000 2.272 16 L HA 0.632 3.669 4.340 -2.171 0.000 0.289 16 L C -1.031 175.785 176.870 -0.090 0.000 1.032 16 L CA -0.163 54.624 54.840 -0.087 0.000 0.810 16 L CB 0.360 42.417 42.059 -0.004 0.000 1.205 16 L HN 0.607 nan 8.230 nan 0.000 0.422 17 L N 5.660 126.781 121.223 -0.171 0.000 2.325 17 L HA 0.757 3.794 4.340 -2.171 0.000 0.278 17 L C 0.923 177.730 176.870 -0.106 0.000 1.023 17 L CA -0.070 54.720 54.840 -0.084 0.000 0.811 17 L CB 1.309 43.314 42.059 -0.090 0.000 1.249 17 L HN 0.897 nan 8.230 nan 0.000 0.431 18 G N 2.423 111.195 108.800 -0.045 0.000 2.596 18 G HA2 -0.251 2.406 3.960 -2.171 0.000 0.258 18 G HA3 -0.251 2.406 3.960 -2.171 0.000 0.258 18 G C -0.733 174.147 174.900 -0.033 0.000 1.207 18 G CA 0.014 45.093 45.100 -0.035 0.000 0.954 18 G HN 0.669 nan 8.290 nan 0.000 0.551 19 D N 0.257 120.630 120.400 -0.045 0.000 2.308 19 D HA 0.570 3.907 4.640 -2.171 0.000 0.242 19 D C 1.662 177.934 176.300 -0.047 0.000 1.059 19 D CA 0.054 54.040 54.000 -0.024 0.000 0.830 19 D CB 1.731 42.529 40.800 -0.004 0.000 1.161 19 D HN 0.362 nan 8.370 nan 0.000 0.494 20 V N 4.006 123.914 119.914 -0.010 0.000 2.594 20 V HA -0.253 2.564 4.120 -2.171 0.000 0.253 20 V C 2.297 178.412 176.094 0.035 0.000 1.069 20 V CA 1.664 63.972 62.300 0.013 0.000 1.082 20 V CB -0.518 31.337 31.823 0.054 0.000 0.680 20 V HN 0.621 nan 8.190 nan 0.000 0.469 21 Q N -0.175 119.643 119.800 0.031 0.000 2.135 21 Q HA -0.099 2.938 4.340 -2.171 0.000 0.204 21 Q C 0.546 176.439 176.000 -0.177 0.000 0.981 21 Q CA 1.350 57.154 55.803 0.003 0.000 0.856 21 Q CB 0.043 28.820 28.738 0.064 0.000 0.902 21 Q HN 0.599 nan 8.270 nan 0.000 0.425 22 V N 1.556 121.359 119.914 -0.185 0.000 2.546 22 V HA 0.226 3.044 4.120 -2.171 0.000 0.260 22 V C -2.483 173.500 176.094 -0.185 0.000 0.933 22 V CA -1.314 60.841 62.300 -0.241 0.000 0.994 22 V CB 0.829 32.474 31.823 -0.297 0.000 1.160 22 V HN 0.073 nan 8.190 nan 0.000 0.523 23 P HA 0.422 nan 4.420 nan 0.000 0.276 23 P C -0.619 176.461 177.300 -0.368 0.000 1.244 23 P CA -0.152 62.745 63.100 -0.338 0.000 0.801 23 P CB 2.223 33.612 31.700 -0.519 0.000 1.006 24 V N 2.458 122.122 119.914 -0.416 0.000 2.495 24 V HA 0.403 3.221 4.120 -2.171 0.000 0.298 24 V C -0.175 175.640 176.094 -0.465 0.000 1.031 24 V CA -0.391 61.755 62.300 -0.256 0.000 0.871 24 V CB 1.002 32.791 31.823 -0.058 0.000 0.988 24 V HN 0.350 nan 8.190 nan 0.000 0.432 25 F N 4.304 124.280 119.950 0.043 0.000 2.458 25 F HA 0.703 3.924 4.527 -2.176 0.000 0.330 25 F C -0.198 175.570 175.800 -0.053 0.000 1.082 25 F CA -0.778 57.246 58.000 0.039 0.000 0.995 25 F CB 1.744 40.862 39.000 0.197 0.000 1.170 25 F HN 0.294 nan 8.300 nan 0.000 0.478 26 L N 4.223 125.507 121.223 0.102 0.000 2.325 26 L HA 0.584 3.621 4.340 -2.171 0.000 0.281 26 L C -1.429 175.486 176.870 0.074 0.000 1.004 26 L CA -0.383 54.474 54.840 0.028 0.000 0.823 26 L CB 1.110 43.142 42.059 -0.046 0.000 1.236 26 L HN 0.505 nan 8.230 nan 0.000 0.415 27 L N 4.956 126.205 121.223 0.042 0.000 2.296 27 L HA 0.552 3.589 4.340 -2.171 0.000 0.286 27 L C 0.099 176.905 176.870 -0.105 0.000 1.023 27 L CA -0.676 54.115 54.840 -0.080 0.000 0.812 27 L CB 1.545 43.462 42.059 -0.236 0.000 1.223 27 L HN 0.612 nan 8.230 nan 0.000 0.421 28 R N 3.209 123.556 120.500 -0.255 0.000 2.220 28 R HA 0.260 3.297 4.340 -2.171 0.000 0.340 28 R C 0.519 176.512 176.300 -0.512 0.000 1.076 28 R CA -0.191 55.519 56.100 -0.650 0.000 0.920 28 R CB 0.445 30.329 30.300 -0.694 0.000 1.062 28 R HN 0.721 nan 8.270 nan 0.000 0.469 29 L N 2.859 123.787 121.223 -0.492 0.000 2.341 29 L HA 0.319 3.356 4.340 -2.171 0.000 0.214 29 L C 1.165 177.947 176.870 -0.146 0.000 1.115 29 L CA 0.474 55.167 54.840 -0.245 0.000 0.820 29 L CB 0.095 42.088 42.059 -0.109 0.000 0.944 29 L HN 0.809 nan 8.230 nan 0.000 0.452 30 G N -1.117 107.500 108.800 -0.305 0.000 2.488 30 G HA2 0.192 2.849 3.960 -2.171 0.000 0.301 30 G HA3 0.192 2.849 3.960 -2.171 0.000 0.301 30 G C -0.326 174.403 174.900 -0.285 0.000 1.339 30 G CA -0.474 44.504 45.100 -0.202 0.000 0.803 30 G HN -0.041 nan 8.290 nan 0.000 0.482 31 E N -0.443 119.669 120.200 -0.146 0.000 2.110 31 E HA 0.077 3.124 4.350 -2.171 0.000 0.193 31 E C 1.548 178.110 176.600 -0.064 0.000 0.988 31 E CA 1.381 57.723 56.400 -0.096 0.000 0.804 31 E CB 0.117 29.799 29.700 -0.029 0.000 0.745 31 E HN 0.536 nan 8.360 nan 0.000 0.458 32 A N 0.713 123.507 122.820 -0.043 0.000 2.795 32 A HA 0.371 3.388 4.320 -2.171 0.000 0.282 32 A C -0.280 177.347 177.584 0.072 0.000 0.964 32 A CA -0.335 51.743 52.037 0.069 0.000 1.045 32 A CB 0.923 19.982 19.000 0.099 0.000 1.174 32 A HN 0.009 nan 8.150 nan 0.000 0.493 33 S N -0.715 114.888 115.700 -0.160 0.000 2.543 33 S HA 0.719 3.886 4.470 -2.171 0.000 0.273 33 S C -2.176 172.169 174.600 -0.425 0.000 1.152 33 S CA -0.314 57.811 58.200 -0.125 0.000 0.910 33 S CB 0.722 63.998 63.200 0.127 0.000 1.105 33 S HN 0.473 nan 8.310 nan 0.000 0.465 34 W N 1.889 123.071 121.300 -0.196 0.000 3.083 34 W HA 0.806 4.162 4.660 -2.174 0.000 0.333 34 W C -0.413 176.038 176.519 -0.114 0.000 1.217 34 W CA -0.619 56.630 57.345 -0.160 0.000 1.170 34 W CB 1.584 30.930 29.460 -0.191 0.000 1.437 34 W HN 0.862 nan 8.180 nan 0.000 0.557 35 A N 1.797 124.693 122.820 0.127 0.000 2.454 35 A HA 0.940 3.957 4.320 -2.171 0.000 0.302 35 A C -1.668 175.883 177.584 -0.055 0.000 1.079 35 A CA -0.805 51.270 52.037 0.063 0.000 0.731 35 A CB 1.189 20.223 19.000 0.057 0.000 1.299 35 A HN 0.669 nan 8.150 nan 0.000 0.413 36 L N 1.147 122.269 121.223 -0.168 0.000 2.331 36 L HA 0.716 3.753 4.340 -2.171 0.000 0.275 36 L C -0.902 175.898 176.870 -0.116 0.000 1.022 36 L CA -1.015 53.634 54.840 -0.319 0.000 0.812 36 L CB 1.948 43.428 42.059 -0.965 0.000 1.257 36 L HN 0.434 nan 8.230 nan 0.000 0.435 37 V N 1.479 121.381 119.914 -0.020 0.000 2.531 37 V HA 0.523 3.340 4.120 -2.171 0.000 0.301 37 V C -0.704 175.578 176.094 0.314 0.000 1.034 37 V CA -0.653 61.669 62.300 0.036 0.000 0.865 37 V CB 1.474 33.033 31.823 -0.440 0.000 0.995 37 V HN 0.823 nan 8.190 nan 0.000 0.424 38 E N 2.529 122.973 120.200 0.407 0.000 7.817 38 E HA -0.120 2.927 4.350 -2.171 0.000 0.463 38 E C 0.571 177.464 176.600 0.487 0.000 0.621 38 E CA 0.680 57.328 56.400 0.414 0.000 1.169 38 E CB -0.641 29.302 29.700 0.404 0.000 0.974 38 E HN 1.036 nan 8.360 nan 0.000 0.262 39 G N 1.208 110.178 108.800 0.283 0.000 3.159 39 G HA2 0.462 3.119 3.960 -2.171 0.000 0.232 39 G HA3 0.462 3.119 3.960 -2.171 0.000 0.232 39 G C 0.780 175.748 174.900 0.114 0.000 1.116 39 G CA 1.312 46.500 45.100 0.146 0.000 0.767 39 G HN 1.100 nan 8.290 nan 0.000 0.547 40 G N 0.340 109.163 108.800 0.038 0.000 2.752 40 G HA2 -0.155 2.502 3.960 -2.171 0.000 0.234 40 G HA3 -0.155 2.502 3.960 -2.171 0.000 0.234 40 G C 0.067 174.957 174.900 -0.016 0.000 1.367 40 G CA -0.011 45.079 45.100 -0.016 0.000 0.879 40 G HN 1.149 nan 8.290 nan 0.000 0.563 41 I N -2.872 117.705 120.570 0.013 0.000 2.460 41 I HA 0.674 3.541 4.170 -2.171 0.000 0.298 41 I C 1.254 177.413 176.117 0.070 0.000 0.989 41 I CA -0.326 61.020 61.300 0.077 0.000 1.173 41 I CB 1.838 39.911 38.000 0.122 0.000 1.338 41 I HN 0.438 nan 8.210 nan 0.000 0.456 42 S N 3.620 119.362 115.700 0.070 0.000 2.370 42 S HA -0.238 2.929 4.470 -2.171 0.000 0.226 42 S C 1.764 176.267 174.600 -0.162 0.000 1.033 42 S CA 2.143 60.287 58.200 -0.094 0.000 1.011 42 S CB -0.568 62.505 63.200 -0.212 0.000 0.852 42 S HN 0.890 nan 8.310 nan 0.000 0.457 43 R N 1.862 122.320 120.500 -0.069 0.000 2.241 43 R HA 0.011 3.048 4.340 -2.171 0.000 0.224 43 R C 0.533 176.817 176.300 -0.027 0.000 1.101 43 R CA 1.567 57.632 56.100 -0.058 0.000 0.995 43 R CB -0.560 29.740 30.300 0.001 0.000 0.870 43 R HN 0.138 nan 8.270 nan 0.000 0.463 44 D N 0.620 121.019 120.400 -0.001 0.000 2.328 44 D HA 0.180 3.517 4.640 -2.171 0.000 0.226 44 D C 1.487 177.807 176.300 0.034 0.000 1.066 44 D CA 0.733 54.746 54.000 0.020 0.000 0.861 44 D CB 0.445 41.261 40.800 0.027 0.000 0.912 44 D HN 0.393 nan 8.370 nan 0.000 0.521 45 A N 1.089 123.915 122.820 0.011 0.000 1.903 45 A HA -0.245 2.772 4.320 -2.171 0.000 0.219 45 A C 2.001 179.646 177.584 0.103 0.000 1.191 45 A CA 1.412 53.479 52.037 0.050 0.000 0.638 45 A CB -0.180 18.808 19.000 -0.021 0.000 0.823 45 A HN 0.097 nan 8.150 nan 0.000 0.451 46 E N -0.919 119.321 120.200 0.067 0.000 2.158 46 E HA -0.063 2.985 4.350 -2.171 0.000 0.191 46 E C 1.956 178.625 176.600 0.116 0.000 0.982 46 E CA 0.707 57.175 56.400 0.114 0.000 0.823 46 E CB -0.421 29.314 29.700 0.059 0.000 0.766 46 E HN 0.519 nan 8.360 nan 0.000 0.468 47 L N 0.811 122.075 121.223 0.068 0.000 1.994 47 L HA -0.146 2.891 4.340 -2.171 0.000 0.208 47 L C 2.298 179.195 176.870 0.044 0.000 1.071 47 L CA 1.322 56.188 54.840 0.043 0.000 0.745 47 L CB -0.501 41.575 42.059 0.028 0.000 0.892 47 L HN -0.112 nan 8.230 nan 0.000 0.431 48 V N -1.070 118.883 119.914 0.065 0.000 2.307 48 V HA -0.318 2.499 4.120 -2.171 0.000 0.245 48 V C 2.184 178.314 176.094 0.061 0.000 1.045 48 V CA 2.096 64.424 62.300 0.047 0.000 1.024 48 V CB -0.997 30.865 31.823 0.065 0.000 0.651 48 V HN 0.713 nan 8.190 nan 0.000 0.449 49 W N 1.058 122.324 121.300 -0.057 0.000 2.318 49 W HA -0.292 3.064 4.660 -2.173 0.000 0.313 49 W C 2.478 178.945 176.519 -0.087 0.000 1.221 49 W CA 2.288 59.588 57.345 -0.075 0.000 1.266 49 W CB -0.270 29.158 29.460 -0.053 0.000 1.150 49 W HN 0.311 nan 8.180 nan 0.000 0.496 50 A N 0.466 123.246 122.820 -0.066 0.000 1.940 50 A HA -0.254 2.764 4.320 -2.171 0.000 0.219 50 A C 1.673 179.115 177.584 -0.236 0.000 1.176 50 A CA 2.201 54.136 52.037 -0.170 0.000 0.631 50 A CB -1.014 17.953 19.000 -0.055 0.000 0.814 50 A HN 0.261 nan 8.150 nan 0.000 0.446 51 D N -0.678 119.627 120.400 -0.159 0.000 2.123 51 D HA -0.082 3.255 4.640 -2.171 0.000 0.200 51 D C 1.866 178.080 176.300 -0.144 0.000 0.976 51 D CA 1.015 54.945 54.000 -0.117 0.000 0.831 51 D CB -0.382 40.417 40.800 -0.002 0.000 0.974 51 D HN 0.313 nan 8.370 nan 0.000 0.469 52 L N 0.845 121.924 121.223 -0.239 0.000 2.012 52 L HA -0.183 2.854 4.340 -2.171 0.000 0.210 52 L C 2.131 178.687 176.870 -0.522 0.000 1.073 52 L CA 1.667 56.288 54.840 -0.365 0.000 0.748 52 L CB -0.700 41.066 42.059 -0.488 0.000 0.891 52 L HN 0.063 nan 8.230 nan 0.000 0.431 53 C N -0.555 118.343 119.300 -0.670 0.000 2.432 53 C HA -0.071 3.086 4.460 -2.171 0.000 0.282 53 C C 2.827 177.537 174.990 -0.466 0.000 1.388 53 C CA 0.768 59.415 59.018 -0.618 0.000 1.777 53 C CB -1.269 26.082 27.740 -0.650 0.000 1.882 53 C HN 0.664 nan 8.230 nan 0.000 0.520 54 R N -0.047 120.159 120.500 -0.491 0.000 2.081 54 R HA -0.163 2.874 4.340 -2.171 0.000 0.235 54 R C 1.707 177.587 176.300 -0.700 0.000 1.131 54 R CA 2.050 57.764 56.100 -0.642 0.000 0.960 54 R CB -0.433 29.353 30.300 -0.857 0.000 0.856 54 R HN 0.651 nan 8.270 nan 0.000 0.436 55 W N -0.394 120.723 121.300 -0.305 0.000 2.762 55 W HA 0.292 3.649 4.660 -2.172 0.000 0.265 55 W C -0.235 175.986 176.519 -0.496 0.000 1.263 55 W CA -0.489 56.673 57.345 -0.305 0.000 1.411 55 W CB 0.746 30.024 29.460 -0.303 0.000 1.065 55 W HN -0.215 nan 8.180 nan 0.000 0.609 56 V N 1.184 120.808 119.914 -0.484 0.000 2.349 56 V HA 0.415 3.232 4.120 -2.171 0.000 0.284 56 V C 0.782 176.643 176.094 -0.389 0.000 1.014 56 V CA -0.385 61.511 62.300 -0.674 0.000 0.826 56 V CB 0.610 31.787 31.823 -1.077 0.000 1.009 56 V HN 0.087 nan 8.190 nan 0.000 0.431 57 A N 3.191 125.886 122.820 -0.209 0.000 1.972 57 A HA -0.078 2.939 4.320 -2.171 0.000 0.219 57 A C 1.040 178.545 177.584 -0.131 0.000 1.169 57 A CA 1.687 53.639 52.037 -0.143 0.000 0.635 57 A CB -0.083 18.883 19.000 -0.057 0.000 0.810 57 A HN 0.763 nan 8.150 nan 0.000 0.446 58 D N -2.156 118.171 120.400 -0.121 0.000 2.420 58 D HA 0.415 3.753 4.640 -2.171 0.000 0.255 58 D C -2.410 173.818 176.300 -0.120 0.000 1.185 58 D CA -2.122 51.831 54.000 -0.078 0.000 0.904 58 D CB 1.379 42.173 40.800 -0.010 0.000 1.102 58 D HN -0.081 nan 8.370 nan 0.000 0.534 59 P HA -0.099 nan 4.420 nan 0.000 0.228 59 P C 1.263 178.538 177.300 -0.042 0.000 1.151 59 P CA 0.727 63.754 63.100 -0.123 0.000 0.770 59 P CB 0.188 31.898 31.700 0.016 0.000 0.786 60 S N -0.835 114.864 115.700 -0.002 0.000 2.500 60 S HA -0.202 2.965 4.470 -2.171 0.000 0.239 60 S C 1.664 176.271 174.600 0.011 0.000 0.989 60 S CA 0.948 59.164 58.200 0.027 0.000 0.951 60 S CB -0.989 62.239 63.200 0.047 0.000 0.759 60 S HN 0.293 nan 8.310 nan 0.000 0.523 61 Q N 0.510 120.272 119.800 -0.063 0.000 2.403 61 Q HA 0.240 3.277 4.340 -2.171 0.000 0.203 61 Q C -0.480 175.222 176.000 -0.497 0.000 0.932 61 Q CA -0.003 55.683 55.803 -0.195 0.000 0.945 61 Q CB 0.340 29.134 28.738 0.092 0.000 1.045 61 Q HN 0.415 nan 8.270 nan 0.000 0.511 62 V N 2.054 121.784 119.914 -0.307 0.000 2.389 62 V HA 0.010 2.827 4.120 -2.171 0.000 0.264 62 V C 0.469 176.446 176.094 -0.194 0.000 1.049 62 V CA -0.052 62.114 62.300 -0.223 0.000 0.932 62 V CB 0.566 32.285 31.823 -0.174 0.000 1.011 62 V HN 0.334 nan 8.190 nan 0.000 0.475 63 H N 3.660 122.700 119.070 -0.050 0.000 2.639 63 H HA 0.285 3.537 4.556 -2.173 0.000 0.267 63 H C -0.347 174.689 175.328 -0.488 0.000 0.958 63 H CA 0.397 56.259 56.048 -0.310 0.000 1.221 63 H CB 0.502 30.001 29.762 -0.438 0.000 1.446 63 H HN 0.583 nan 8.280 nan 0.000 0.512 64 Y N -1.509 118.884 120.300 0.155 0.000 2.562 64 Y HA 0.327 3.570 4.550 -2.177 0.000 0.345 64 Y C -1.092 174.896 175.900 0.147 0.000 1.045 64 Y CA -1.160 57.020 58.100 0.134 0.000 1.028 64 Y CB 2.500 41.006 38.460 0.078 0.000 1.297 64 Y HN -0.042 nan 8.280 nan 0.000 0.463 65 W N 5.320 126.714 121.300 0.156 0.000 2.728 65 W HA 0.524 3.910 4.660 -2.123 0.000 0.324 65 W C -2.142 174.391 176.519 0.024 0.000 1.012 65 W CA -1.590 55.791 57.345 0.060 0.000 1.279 65 W CB 1.051 30.543 29.460 0.054 0.000 1.289 65 W HN 0.435 nan 8.180 nan 0.000 0.418 66 L N 7.114 128.480 121.223 0.238 0.000 2.326 66 L HA 0.505 3.542 4.340 -2.171 0.000 0.278 66 L C 0.086 177.046 176.870 0.149 0.000 1.092 66 L CA -0.822 53.972 54.840 -0.077 0.000 0.810 66 L CB 1.087 42.638 42.059 -0.847 0.000 1.153 66 L HN 0.075 nan 8.230 nan 0.000 0.439 67 I N 1.916 122.663 120.570 0.295 0.000 2.466 67 I HA 0.141 3.009 4.170 -2.171 0.000 0.289 67 I C 1.187 177.574 176.117 0.451 0.000 1.026 67 I CA -0.267 61.245 61.300 0.354 0.000 1.078 67 I CB 1.954 40.147 38.000 0.322 0.000 1.249 67 I HN 0.699 nan 8.210 nan 0.000 0.429 68 T N 1.846 116.605 114.554 0.342 0.000 2.942 68 T HA 0.030 3.078 4.350 -2.171 0.000 0.265 68 T C 0.561 175.188 174.700 -0.122 0.000 1.062 68 T CA 1.087 63.207 62.100 0.033 0.000 1.139 68 T CB -0.013 68.827 68.868 -0.046 0.000 0.883 68 T HN 0.763 nan 8.240 nan 0.000 0.468 69 H N -0.476 118.481 119.070 -0.189 0.000 2.904 69 H HA 0.284 3.538 4.556 -2.171 0.000 0.290 69 H C -0.142 175.192 175.328 0.009 0.000 1.437 69 H CA -0.588 55.337 56.048 -0.206 0.000 1.147 69 H CB 0.864 30.390 29.762 -0.394 0.000 1.824 69 H HN 0.173 nan 8.280 nan 0.000 0.505 70 K N 0.117 120.488 120.400 -0.048 0.000 2.487 70 K HA 0.097 3.114 4.320 -2.171 0.000 0.192 70 K C -0.221 176.492 176.600 0.188 0.000 1.027 70 K CA -0.081 56.229 56.287 0.038 0.000 1.054 70 K CB -0.146 32.302 32.500 -0.086 0.000 0.824 70 K HN 0.489 nan 8.250 nan 0.000 0.510 71 H N 0.583 119.703 119.070 0.084 0.000 2.852 71 H HA -0.089 3.164 4.556 -2.171 0.000 0.362 71 H C 0.897 176.309 175.328 0.140 0.000 1.122 71 H CA -0.048 56.116 56.048 0.194 0.000 1.419 71 H CB 0.483 30.448 29.762 0.339 0.000 1.401 71 H HN 0.279 nan 8.280 nan 0.000 0.609 72 Y N 0.978 121.456 120.300 0.297 0.000 2.315 72 Y HA -0.217 3.026 4.550 -2.178 0.000 0.288 72 Y C 1.480 177.504 175.900 0.206 0.000 1.154 72 Y CA 1.119 59.345 58.100 0.210 0.000 1.229 72 Y CB -0.167 38.383 38.460 0.150 0.000 0.980 72 Y HN 0.593 nan 8.280 nan 0.000 0.540 73 D N -1.438 118.478 120.400 -0.808 0.000 2.339 73 D HA -0.088 3.250 4.640 -2.171 0.000 0.217 73 D C 0.771 176.686 176.300 -0.641 0.000 1.050 73 D CA 0.462 54.084 54.000 -0.630 0.000 0.856 73 D CB -0.759 39.642 40.800 -0.664 0.000 0.922 73 D HN 0.632 nan 8.370 nan 0.000 0.518 74 H N -0.504 118.511 119.070 -0.091 0.000 3.058 74 H HA 0.218 3.465 4.556 -2.182 0.000 0.266 74 H C 0.820 176.156 175.328 0.013 0.000 1.135 74 H CA 0.320 56.324 56.048 -0.074 0.000 1.174 74 H CB 0.849 30.416 29.762 -0.325 0.000 1.581 74 H HN 0.339 nan 8.280 nan 0.000 0.553 75 C N -1.996 117.380 119.300 0.127 0.000 3.722 75 C HA 0.503 3.660 4.460 -2.171 0.000 0.279 75 C C 2.109 177.192 174.990 0.155 0.000 1.819 75 C CA 0.165 59.262 59.018 0.132 0.000 1.744 75 C CB -0.646 27.328 27.740 0.390 0.000 3.247 75 C HN 0.326 nan 8.230 nan 0.000 0.549 76 G N 1.805 110.716 108.800 0.185 0.000 2.484 76 G HA2 0.037 2.694 3.960 -2.171 0.000 0.218 76 G HA3 0.037 2.694 3.960 -2.171 0.000 0.218 76 G C 1.373 176.415 174.900 0.237 0.000 1.130 76 G CA 0.798 46.078 45.100 0.299 0.000 0.784 76 G HN 0.581 nan 8.290 nan 0.000 0.543 77 L N 0.126 121.428 121.223 0.132 0.000 2.291 77 L HA 0.109 3.146 4.340 -2.171 0.000 0.214 77 L C 2.681 179.556 176.870 0.008 0.000 1.120 77 L CA 0.015 54.963 54.840 0.180 0.000 0.799 77 L CB -0.257 41.976 42.059 0.289 0.000 0.925 77 L HN 0.182 nan 8.230 nan 0.000 0.446 78 L N 0.209 121.209 121.223 -0.372 0.000 2.013 78 L HA -0.195 2.842 4.340 -2.171 0.000 0.212 78 L C -0.189 176.312 176.870 -0.614 0.000 1.073 78 L CA 1.670 56.109 54.840 -0.668 0.000 0.753 78 L CB -1.952 39.574 42.059 -0.889 0.000 0.890 78 L HN 0.269 nan 8.230 nan 0.000 0.432 79 P HA -0.147 nan 4.420 nan 0.000 0.223 79 P C 0.895 177.676 177.300 -0.865 0.000 1.151 79 P CA 1.421 63.876 63.100 -1.076 0.000 0.787 79 P CB -0.010 30.715 31.700 -1.625 0.000 0.788 80 Y N -1.438 118.688 120.300 -0.289 0.000 2.389 80 Y HA 0.137 3.384 4.550 -2.173 0.000 0.292 80 Y C 2.145 177.946 175.900 -0.165 0.000 1.117 80 Y CA 0.582 58.566 58.100 -0.193 0.000 1.195 80 Y CB -0.616 37.763 38.460 -0.135 0.000 1.076 80 Y HN -0.206 nan 8.280 nan 0.000 0.548 81 L N -2.365 118.892 121.223 0.057 0.000 2.515 81 L HA 0.002 3.039 4.340 -2.171 0.000 0.223 81 L C 1.828 178.753 176.870 0.092 0.000 1.079 81 L CA 0.001 54.885 54.840 0.073 0.000 0.857 81 L CB -0.341 41.891 42.059 0.288 0.000 1.050 81 L HN 0.254 nan 8.230 nan 0.000 0.476 82 C N 1.192 120.541 119.300 0.081 0.000 2.413 82 C HA -0.063 3.094 4.460 -2.171 0.000 0.277 82 C C 0.096 175.067 174.990 -0.032 0.000 1.265 82 C CA 0.731 59.784 59.018 0.059 0.000 1.752 82 C CB -1.270 26.438 27.740 -0.053 0.000 1.998 82 C HN 0.341 nan 8.230 nan 0.000 0.489 83 P HA -0.077 nan 4.420 nan 0.000 0.228 83 P C 1.050 178.278 177.300 -0.120 0.000 1.151 83 P CA 1.247 64.275 63.100 -0.121 0.000 0.770 83 P CB -0.222 31.380 31.700 -0.164 0.000 0.786 84 R N -1.153 119.257 120.500 -0.150 0.000 2.362 84 R HA 0.266 3.303 4.340 -2.171 0.000 0.227 84 R C 0.252 176.582 176.300 0.051 0.000 0.905 84 R CA 0.045 56.046 56.100 -0.166 0.000 1.067 84 R CB 0.158 30.078 30.300 -0.635 0.000 1.078 84 R HN 0.205 nan 8.270 nan 0.000 0.516 85 L N 2.023 123.278 121.223 0.054 0.000 2.495 85 L HA 0.311 3.349 4.340 -2.171 0.000 0.248 85 L C -1.795 175.107 176.870 0.054 0.000 1.229 85 L CA -1.588 53.303 54.840 0.085 0.000 0.942 85 L CB 1.620 43.742 42.059 0.106 0.000 1.242 85 L HN -0.157 nan 8.230 nan 0.000 0.484 86 P HA -0.100 nan 4.420 nan 0.000 0.222 86 P C 0.514 177.837 177.300 0.039 0.000 1.147 86 P CA 1.160 64.278 63.100 0.029 0.000 0.790 86 P CB 0.312 32.027 31.700 0.026 0.000 0.780 87 N N -0.713 118.024 118.700 0.061 0.000 2.214 87 N HA 0.070 3.508 4.740 -2.171 0.000 0.214 87 N C -0.050 175.500 175.510 0.067 0.000 1.132 87 N CA -0.141 52.956 53.050 0.079 0.000 0.856 87 N CB 0.839 39.426 38.487 0.166 0.000 1.020 87 N HN 0.042 nan 8.380 nan 0.000 0.509 88 V N 1.171 121.122 119.914 0.062 0.000 2.649 88 V HA 0.152 2.969 4.120 -2.171 0.000 0.292 88 V C -0.056 176.081 176.094 0.071 0.000 1.055 88 V CA -0.251 62.093 62.300 0.074 0.000 1.023 88 V CB 1.663 33.574 31.823 0.147 0.000 0.992 88 V HN 0.166 nan 8.190 nan 0.000 0.480 89 Q N 4.342 124.184 119.800 0.070 0.000 2.331 89 Q HA 0.513 3.550 4.340 -2.171 0.000 0.267 89 Q C -1.346 174.802 176.000 0.246 0.000 1.006 89 Q CA -0.680 55.205 55.803 0.136 0.000 0.818 89 Q CB 1.971 30.784 28.738 0.126 0.000 1.276 89 Q HN 0.653 nan 8.270 nan 0.000 0.450 90 V N 5.767 125.808 119.914 0.212 0.000 2.488 90 V HA 0.212 3.029 4.120 -2.171 0.000 0.277 90 V C 0.003 176.250 176.094 0.255 0.000 1.046 90 V CA -0.202 62.232 62.300 0.224 0.000 0.986 90 V CB 0.678 32.566 31.823 0.107 0.000 0.989 90 V HN 0.703 nan 8.190 nan 0.000 0.475 91 L N 5.335 126.710 121.223 0.253 0.000 2.287 91 L HA 0.861 3.898 4.340 -2.171 0.000 0.287 91 L C 0.171 177.192 176.870 0.252 0.000 1.022 91 L CA -0.097 54.875 54.840 0.220 0.000 0.814 91 L CB 1.342 43.487 42.059 0.144 0.000 1.217 91 L HN 0.794 nan 8.230 nan 0.000 0.420 92 A N 1.915 124.872 122.820 0.228 0.000 2.602 92 A HA 0.696 3.713 4.320 -2.171 0.000 0.290 92 A C -0.350 177.281 177.584 0.078 0.000 1.114 92 A CA -0.503 51.642 52.037 0.180 0.000 0.683 92 A CB 1.723 20.795 19.000 0.120 0.000 1.281 92 A HN 0.637 nan 8.150 nan 0.000 0.416 93 S N -0.091 115.618 115.700 0.015 0.000 2.576 93 S HA 0.184 3.351 4.470 -2.171 0.000 0.272 93 S C 0.908 175.470 174.600 -0.063 0.000 1.352 93 S CA 0.877 59.069 58.200 -0.014 0.000 1.021 93 S CB 0.920 64.109 63.200 -0.019 0.000 0.887 93 S HN 0.874 nan 8.310 nan 0.000 0.542 94 E N 1.701 121.881 120.200 -0.033 0.000 2.070 94 E HA -0.199 2.848 4.350 -2.171 0.000 0.197 94 E C 2.124 178.664 176.600 -0.100 0.000 1.004 94 E CA 1.864 58.235 56.400 -0.047 0.000 0.805 94 E CB -0.251 29.439 29.700 -0.016 0.000 0.744 94 E HN 0.765 nan 8.360 nan 0.000 0.451 95 R N -0.776 119.662 120.500 -0.103 0.000 2.152 95 R HA -0.056 2.981 4.340 -2.171 0.000 0.232 95 R C 2.318 178.472 176.300 -0.243 0.000 1.117 95 R CA 1.603 57.615 56.100 -0.147 0.000 0.981 95 R CB -0.280 29.935 30.300 -0.142 0.000 0.870 95 R HN 0.225 nan 8.270 nan 0.000 0.451 96 T N 0.110 114.480 114.554 -0.308 0.000 2.732 96 T HA -0.145 2.902 4.350 -2.171 0.000 0.261 96 T C 2.060 176.184 174.700 -0.960 0.000 1.040 96 T CA 1.226 62.987 62.100 -0.565 0.000 1.145 96 T CB -0.359 68.219 68.868 -0.484 0.000 0.866 96 T HN 0.337 nan 8.240 nan 0.000 0.427 97 C N 1.584 120.477 119.300 -0.677 0.000 2.401 97 C HA -0.145 3.012 4.460 -2.171 0.000 0.276 97 C C 2.929 177.777 174.990 -0.237 0.000 1.233 97 C CA 0.801 59.563 59.018 -0.427 0.000 1.753 97 C CB -1.274 26.408 27.740 -0.096 0.000 2.029 97 C HN 0.605 nan 8.230 nan 0.000 0.478 98 Q N 0.477 120.154 119.800 -0.205 0.000 2.124 98 Q HA -0.127 2.911 4.340 -2.171 0.000 0.202 98 Q C 2.498 178.424 176.000 -0.123 0.000 0.977 98 Q CA 1.716 57.452 55.803 -0.112 0.000 0.850 98 Q CB -0.326 28.354 28.738 -0.097 0.000 0.901 98 Q HN 0.765 nan 8.270 nan 0.000 0.429 99 A N 0.216 122.888 122.820 -0.246 0.000 1.972 99 A HA -0.167 2.850 4.320 -2.171 0.000 0.219 99 A C 1.294 178.841 177.584 -0.062 0.000 1.169 99 A CA 1.008 52.926 52.037 -0.197 0.000 0.635 99 A CB -0.697 18.139 19.000 -0.273 0.000 0.810 99 A HN 0.494 nan 8.150 nan 0.000 0.446 100 W N 0.006 121.293 121.300 -0.021 0.000 2.800 100 W HA 0.120 4.788 4.660 0.014 0.000 0.249 100 W C 1.050 177.593 176.519 0.040 0.000 1.294 100 W CA 0.558 57.910 57.345 0.011 0.000 1.402 100 W CB -0.216 29.340 29.460 0.160 0.000 1.126 100 W HN 0.221 nan 8.180 nan 0.000 0.652 101 K N 0.149 120.658 120.400 0.183 0.000 2.404 101 K HA 0.052 3.069 4.320 -2.171 0.000 0.194 101 K C 0.565 177.203 176.600 0.063 0.000 1.023 101 K CA 0.188 56.548 56.287 0.122 0.000 1.094 101 K CB 0.473 33.023 32.500 0.084 0.000 0.841 101 K HN -0.113 nan 8.250 nan 0.000 0.523 102 S N 0.610 116.330 115.700 0.033 0.000 2.438 102 S HA 0.346 3.513 4.470 -2.171 0.000 0.316 102 S C 1.190 175.781 174.600 -0.015 0.000 1.084 102 S CA 0.265 58.466 58.200 0.001 0.000 1.107 102 S CB 1.347 64.534 63.200 -0.022 0.000 0.981 102 S HN 0.303 nan 8.310 nan 0.000 0.466 103 E N 3.630 123.828 120.200 -0.003 0.000 2.058 103 E HA -0.139 2.909 4.350 -2.171 0.000 0.194 103 E C 2.187 178.769 176.600 -0.030 0.000 0.997 103 E CA 1.985 58.381 56.400 -0.007 0.000 0.801 103 E CB -1.264 28.441 29.700 0.009 0.000 0.746 103 E HN 0.813 nan 8.360 nan 0.000 0.450 104 S N -0.368 115.317 115.700 -0.025 0.000 2.359 104 S HA -0.001 3.166 4.470 -2.171 0.000 0.224 104 S C 2.449 177.022 174.600 -0.046 0.000 1.035 104 S CA 2.057 60.239 58.200 -0.029 0.000 1.018 104 S CB -0.557 62.631 63.200 -0.021 0.000 0.876 104 S HN 0.896 nan 8.310 nan 0.000 0.448 105 A N 0.705 123.493 122.820 -0.054 0.000 1.877 105 A HA -0.007 3.010 4.320 -2.171 0.000 0.216 105 A C 2.371 179.875 177.584 -0.134 0.000 1.186 105 A CA 1.802 53.800 52.037 -0.066 0.000 0.620 105 A CB -1.156 17.810 19.000 -0.057 0.000 0.822 105 A HN 0.460 nan 8.150 nan 0.000 0.443 106 V N -0.073 119.708 119.914 -0.222 0.000 2.490 106 V HA -0.246 2.571 4.120 -2.171 0.000 0.250 106 V C 2.627 178.536 176.094 -0.309 0.000 1.061 106 V CA 2.222 64.226 62.300 -0.494 0.000 1.064 106 V CB -0.780 30.700 31.823 -0.571 0.000 0.670 106 V HN 0.524 nan 8.190 nan 0.000 0.461 107 R N -1.027 119.391 120.500 -0.137 0.000 2.119 107 R HA -0.027 3.010 4.340 -2.171 0.000 0.222 107 R C 2.178 178.457 176.300 -0.036 0.000 1.088 107 R CA 0.810 56.880 56.100 -0.051 0.000 0.984 107 R CB -0.276 30.010 30.300 -0.022 0.000 0.884 107 R HN 0.381 nan 8.270 nan 0.000 0.447 108 V N 0.521 120.407 119.914 -0.048 0.000 2.295 108 V HA -0.231 2.587 4.120 -2.171 0.000 0.246 108 V C 2.294 178.383 176.094 -0.009 0.000 1.049 108 V CA 1.648 63.930 62.300 -0.031 0.000 1.024 108 V CB -0.317 31.494 31.823 -0.021 0.000 0.648 108 V HN 0.104 nan 8.190 nan 0.000 0.447 109 V N -0.101 119.807 119.914 -0.010 0.000 2.332 109 V HA -0.318 2.499 4.120 -2.171 0.000 0.248 109 V C 2.411 178.584 176.094 0.132 0.000 1.055 109 V CA 2.309 64.652 62.300 0.072 0.000 1.038 109 V CB -0.688 31.081 31.823 -0.089 0.000 0.651 109 V HN 0.626 nan 8.190 nan 0.000 0.450 110 E N -0.356 119.901 120.200 0.095 0.000 2.072 110 E HA -0.230 2.817 4.350 -2.171 0.000 0.191 110 E C 2.444 179.106 176.600 0.102 0.000 0.985 110 E CA 1.191 57.695 56.400 0.174 0.000 0.801 110 E CB -0.212 29.602 29.700 0.190 0.000 0.750 110 E HN 0.459 nan 8.360 nan 0.000 0.452 111 R N 0.903 121.427 120.500 0.041 0.000 2.083 111 R HA -0.165 2.872 4.340 -2.171 0.000 0.237 111 R C 2.289 178.569 176.300 -0.034 0.000 1.137 111 R CA 1.248 57.349 56.100 0.002 0.000 0.951 111 R CB -0.219 30.067 30.300 -0.024 0.000 0.851 111 R HN 0.135 nan 8.270 nan 0.000 0.434 112 L N 0.677 121.847 121.223 -0.088 0.000 2.056 112 L HA -0.147 2.890 4.340 -2.171 0.000 0.207 112 L C 2.259 179.072 176.870 -0.093 0.000 1.078 112 L CA 1.074 55.772 54.840 -0.238 0.000 0.749 112 L CB -0.514 41.161 42.059 -0.639 0.000 0.901 112 L HN 0.283 nan 8.230 nan 0.000 0.433 113 N N 0.241 118.985 118.700 0.073 0.000 2.244 113 N HA -0.166 3.271 4.740 -2.171 0.000 0.183 113 N C 2.207 177.771 175.510 0.089 0.000 1.016 113 N CA 1.501 54.650 53.050 0.165 0.000 0.866 113 N CB -0.040 38.592 38.487 0.241 0.000 0.980 113 N HN 0.345 nan 8.380 nan 0.000 0.430 114 R N 1.466 122.004 120.500 0.062 0.000 2.092 114 R HA -0.040 2.998 4.340 -2.171 0.000 0.231 114 R C 1.965 178.279 176.300 0.023 0.000 1.119 114 R CA 1.287 57.410 56.100 0.038 0.000 0.970 114 R CB -1.357 28.968 30.300 0.040 0.000 0.864 114 R HN 0.466 nan 8.270 nan 0.000 0.440 115 Q N -0.003 119.803 119.800 0.010 0.000 2.437 115 Q HA 0.130 3.167 4.340 -2.171 0.000 0.210 115 Q C 1.581 177.597 176.000 0.026 0.000 0.972 115 Q CA 0.925 56.731 55.803 0.004 0.000 0.903 115 Q CB 0.064 28.788 28.738 -0.023 0.000 0.967 115 Q HN 0.537 nan 8.270 nan 0.000 0.486 116 L N 0.280 121.534 121.223 0.051 0.000 2.607 116 L HA 0.171 3.208 4.340 -2.171 0.000 0.228 116 L C 0.233 177.138 176.870 0.059 0.000 1.123 116 L CA -0.299 54.589 54.840 0.080 0.000 0.890 116 L CB 0.186 42.331 42.059 0.144 0.000 1.103 116 L HN 0.133 nan 8.230 nan 0.000 0.468 117 L N 0.938 122.181 121.223 0.033 0.000 2.453 117 L HA 0.095 3.132 4.340 -2.171 0.000 0.272 117 L C 0.819 177.701 176.870 0.021 0.000 1.182 117 L CA 0.186 55.035 54.840 0.015 0.000 0.858 117 L CB 0.278 42.337 42.059 -0.001 0.000 1.120 117 L HN 0.204 nan 8.230 nan 0.000 0.474 118 R N 2.046 122.557 120.500 0.019 0.000 2.649 118 R HA 0.451 3.488 4.340 -2.171 0.000 0.270 118 R C 0.050 176.357 176.300 0.012 0.000 1.105 118 R CA -0.706 55.406 56.100 0.020 0.000 1.193 118 R CB 0.438 30.752 30.300 0.022 0.000 1.120 118 R HN 0.732 nan 8.270 nan 0.000 0.561 119 A N 2.311 125.138 122.820 0.013 0.000 2.561 119 A HA -0.026 2.991 4.320 -2.171 0.000 0.251 119 A C 0.286 177.874 177.584 0.006 0.000 1.062 119 A CA 0.223 52.266 52.037 0.009 0.000 0.761 119 A CB -0.072 18.934 19.000 0.010 0.000 0.986 119 A HN 0.863 nan 8.150 nan 0.000 0.510 120 E N -0.098 120.104 120.200 0.004 0.000 4.155 120 E HA -0.188 2.859 4.350 -2.171 0.000 0.367 120 E C 0.049 176.648 176.600 -0.002 0.000 0.631 120 E CA 1.583 57.984 56.400 0.001 0.000 1.351 120 E CB -1.881 27.820 29.700 0.002 0.000 1.759 120 E HN 0.966 nan 8.360 nan 0.000 0.401 121 Q N 0.357 120.155 119.800 -0.004 0.000 2.337 121 Q HA 0.463 3.500 4.340 -2.171 0.000 0.270 121 Q C 0.662 176.651 176.000 -0.018 0.000 1.002 121 Q CA 1.138 56.934 55.803 -0.012 0.000 0.888 121 Q CB 0.580 29.309 28.738 -0.015 0.000 1.222 121 Q HN 0.359 nan 8.270 nan 0.000 0.400 122 R N 2.609 123.095 120.500 -0.024 0.000 2.534 122 R HA 0.463 3.500 4.340 -2.171 0.000 0.301 122 R C -0.835 175.436 176.300 -0.049 0.000 0.961 122 R CA -0.646 55.438 56.100 -0.026 0.000 0.871 122 R CB 0.540 30.831 30.300 -0.015 0.000 1.170 122 R HN 0.661 nan 8.270 nan 0.000 0.446 123 L N 3.074 124.256 121.223 -0.069 0.000 2.467 123 L HA 0.342 3.380 4.340 -2.171 0.000 0.270 123 L C -1.486 175.368 176.870 -0.028 0.000 1.205 123 L CA -1.480 53.283 54.840 -0.128 0.000 0.828 123 L CB 0.687 42.607 42.059 -0.231 0.000 1.101 123 L HN 0.579 nan 8.230 nan 0.000 0.479 124 P HA 0.023 nan 4.420 nan 0.000 0.272 124 P C -0.802 176.572 177.300 0.122 0.000 1.254 124 P CA -0.560 62.564 63.100 0.041 0.000 0.795 124 P CB 0.343 32.051 31.700 0.014 0.000 1.022 125 E N -0.021 120.193 120.200 0.024 0.000 2.480 125 E HA 0.290 3.337 4.350 -2.171 0.000 0.258 125 E C -0.698 175.845 176.600 -0.095 0.000 0.984 125 E CA 0.080 56.466 56.400 -0.023 0.000 0.930 125 E CB -0.230 29.433 29.700 -0.061 0.000 0.936 125 E HN 0.446 nan 8.360 nan 0.000 0.466 126 A N 4.287 126.996 122.820 -0.185 0.000 2.312 126 A HA 0.376 3.393 4.320 -2.171 0.000 0.328 126 A C -0.193 177.168 177.584 -0.371 0.000 1.158 126 A CA -0.721 51.032 52.037 -0.473 0.000 0.821 126 A CB 0.868 19.455 19.000 -0.688 0.000 1.170 126 A HN 0.871 nan 8.150 nan 0.000 0.490 127 C N 1.753 120.783 119.300 -0.451 0.000 2.727 127 C HA 0.516 3.673 4.460 -2.171 0.000 0.401 127 C C 1.232 175.984 174.990 -0.397 0.000 1.294 127 C CA 0.198 58.993 59.018 -0.372 0.000 2.134 127 C CB -0.533 26.961 27.740 -0.410 0.000 2.724 127 C HN 1.172 nan 8.230 nan 0.000 0.677 128 A N 4.271 126.945 122.820 -0.243 0.000 2.440 128 A HA 0.282 3.299 4.320 -2.171 0.000 0.251 128 A C 0.487 177.965 177.584 -0.176 0.000 1.089 128 A CA -0.245 51.699 52.037 -0.156 0.000 0.779 128 A CB 0.032 19.008 19.000 -0.041 0.000 1.022 128 A HN 1.077 nan 8.150 nan 0.000 0.492 129 W N 0.701 121.932 121.300 -0.115 0.000 2.321 129 W HA -0.220 3.131 4.660 -2.183 0.000 0.306 129 W C 1.696 178.195 176.519 -0.034 0.000 1.217 129 W CA 1.771 59.046 57.345 -0.117 0.000 1.257 129 W CB -0.102 29.328 29.460 -0.049 0.000 1.145 129 W HN 0.903 nan 8.180 nan 0.000 0.509 130 D N -0.765 119.771 120.400 0.226 0.000 2.363 130 D HA -0.003 3.334 4.640 -2.171 0.000 0.226 130 D C 1.482 177.836 176.300 0.090 0.000 1.020 130 D CA 1.067 55.166 54.000 0.166 0.000 0.892 130 D CB -0.662 40.219 40.800 0.135 0.000 0.900 130 D HN 0.089 nan 8.370 nan 0.000 0.531 131 A N 0.012 122.850 122.820 0.030 0.000 2.348 131 A HA 0.300 3.317 4.320 -2.171 0.000 0.224 131 A C 0.844 178.404 177.584 -0.040 0.000 1.227 131 A CA -0.467 51.565 52.037 -0.009 0.000 0.885 131 A CB -0.307 18.668 19.000 -0.041 0.000 0.933 131 A HN 0.223 nan 8.150 nan 0.000 0.506 132 L N 1.441 122.629 121.223 -0.059 0.000 2.485 132 L HA 0.151 3.188 4.340 -2.171 0.000 0.275 132 L C -1.735 175.130 176.870 -0.008 0.000 1.207 132 L CA -1.167 53.611 54.840 -0.103 0.000 0.855 132 L CB 0.255 42.184 42.059 -0.217 0.000 1.114 132 L HN 0.159 nan 8.230 nan 0.000 0.485 133 P HA 0.146 nan 4.420 nan 0.000 0.238 133 P C -0.633 176.720 177.300 0.089 0.000 1.794 133 P CA -0.005 63.120 63.100 0.041 0.000 1.088 133 P CB 0.389 32.109 31.700 0.033 0.000 1.923 134 V N 3.780 123.770 119.914 0.126 0.000 2.713 134 V HA 0.501 3.318 4.120 -2.171 0.000 0.307 134 V C 0.620 176.814 176.094 0.166 0.000 1.052 134 V CA -0.691 61.724 62.300 0.192 0.000 0.967 134 V CB 2.190 34.189 31.823 0.293 0.000 1.019 134 V HN 0.381 nan 8.190 nan 0.000 0.459 135 R N 2.364 122.971 120.500 0.179 0.000 2.538 135 R HA 0.714 3.752 4.340 -2.171 0.000 0.292 135 R C -0.576 175.808 176.300 0.139 0.000 1.008 135 R CA -0.458 55.730 56.100 0.146 0.000 0.896 135 R CB 1.658 32.046 30.300 0.147 0.000 1.187 135 R HN 0.859 nan 8.270 nan 0.000 0.440 136 A N 3.635 126.517 122.820 0.104 0.000 2.440 136 A HA 0.437 3.454 4.320 -2.171 0.000 0.251 136 A C -0.025 177.607 177.584 0.081 0.000 1.089 136 A CA -0.351 51.733 52.037 0.079 0.000 0.779 136 A CB 0.488 19.515 19.000 0.046 0.000 1.022 136 A HN 0.602 nan 8.150 nan 0.000 0.492 137 V N -0.635 119.328 119.914 0.083 0.000 2.864 137 V HA 0.955 3.772 4.120 -2.171 0.000 0.314 137 V C 0.093 176.218 176.094 0.052 0.000 1.073 137 V CA -0.350 62.000 62.300 0.082 0.000 0.956 137 V CB 1.268 33.167 31.823 0.126 0.000 1.023 137 V HN 1.620 nan 8.190 nan 0.000 0.435 138 A N 1.676 124.515 122.820 0.032 0.000 2.354 138 A HA 0.711 3.728 4.320 -2.171 0.000 0.321 138 A C -0.436 177.129 177.584 -0.031 0.000 1.125 138 A CA -0.563 51.476 52.037 0.004 0.000 0.799 138 A CB 1.237 20.241 19.000 0.008 0.000 1.293 138 A HN 1.083 nan 8.150 nan 0.000 0.452 139 D N 0.154 120.521 120.400 -0.054 0.000 2.531 139 D HA 0.360 3.697 4.640 -2.171 0.000 0.239 139 D C 1.376 177.615 176.300 -0.102 0.000 1.144 139 D CA 2.370 56.312 54.000 -0.097 0.000 0.869 139 D CB 0.196 40.930 40.800 -0.110 0.000 1.160 139 D HN 1.415 nan 8.370 nan 0.000 0.484 140 G N 3.076 111.781 108.800 -0.157 0.000 2.175 140 G HA2 -0.307 2.350 3.960 -2.171 0.000 0.244 140 G HA3 -0.307 2.350 3.960 -2.171 0.000 0.244 140 G C 0.356 175.097 174.900 -0.266 0.000 0.982 140 G CA 0.278 45.255 45.100 -0.205 0.000 0.641 140 G HN 0.682 nan 8.290 nan 0.000 0.527 141 E N -0.265 119.830 120.200 -0.175 0.000 2.360 141 E HA 0.364 3.411 4.350 -2.171 0.000 0.269 141 E C -0.339 176.164 176.600 -0.162 0.000 1.022 141 E CA -0.866 55.480 56.400 -0.090 0.000 0.887 141 E CB 0.288 29.988 29.700 -0.001 0.000 0.990 141 E HN 0.338 nan 8.360 nan 0.000 0.426 142 W N 5.125 126.450 121.300 0.042 0.000 2.331 142 W HA 0.290 3.649 4.660 -2.167 0.000 0.306 142 W C -0.559 175.967 176.519 0.013 0.000 1.162 142 W CA -0.673 56.692 57.345 0.034 0.000 1.232 142 W CB 0.751 30.225 29.460 0.022 0.000 1.235 142 W HN 0.348 nan 8.180 nan 0.000 0.479 143 L N 3.728 125.088 121.223 0.228 0.000 2.259 143 L HA 0.215 3.252 4.340 -2.171 0.000 0.288 143 L C 0.522 177.424 176.870 0.053 0.000 1.051 143 L CA -0.412 54.468 54.840 0.068 0.000 0.824 143 L CB 0.762 42.804 42.059 -0.028 0.000 1.206 143 L HN 0.447 nan 8.230 nan 0.000 0.429 144 E N 4.093 124.308 120.200 0.024 0.000 1.861 144 E HA 0.124 3.172 4.350 -2.171 0.000 0.263 144 E C 0.807 177.367 176.600 -0.067 0.000 1.137 144 E CA -0.280 56.126 56.400 0.010 0.000 0.944 144 E CB 0.560 30.273 29.700 0.022 0.000 1.092 144 E HN 0.703 nan 8.360 nan 0.000 0.420 145 L N 2.529 123.684 121.223 -0.113 0.000 2.141 145 L HA 0.089 3.126 4.340 -2.171 0.000 0.209 145 L C 1.284 178.187 176.870 0.056 0.000 1.094 145 L CA 0.995 55.709 54.840 -0.209 0.000 0.763 145 L CB -0.206 41.743 42.059 -0.184 0.000 0.908 145 L HN 0.513 nan 8.230 nan 0.000 0.437 146 G N -2.368 106.480 108.800 0.081 0.000 2.548 146 G HA2 0.296 2.953 3.960 -2.171 0.000 0.301 146 G HA3 0.296 2.953 3.960 -2.171 0.000 0.301 146 G C -2.592 172.349 174.900 0.068 0.000 1.349 146 G CA -0.436 44.722 45.100 0.097 0.000 0.792 146 G HN -0.353 nan 8.290 nan 0.000 0.481 147 P HA 0.044 nan 4.420 nan 0.000 0.225 147 P C 1.297 178.581 177.300 -0.028 0.000 1.148 147 P CA 0.873 63.973 63.100 0.001 0.000 0.779 147 P CB 0.199 31.896 31.700 -0.004 0.000 0.780 148 R N -2.206 118.287 120.500 -0.012 0.000 2.437 148 R HA 0.163 3.200 4.340 -2.171 0.000 0.257 148 R C 0.109 176.170 176.300 -0.399 0.000 0.927 148 R CA 0.045 56.049 56.100 -0.161 0.000 1.078 148 R CB 0.281 30.491 30.300 -0.150 0.000 1.161 148 R HN 0.302 nan 8.270 nan 0.000 0.529 149 H N 0.304 119.353 119.070 -0.035 0.000 3.177 149 H HA 0.271 3.525 4.556 -2.171 0.000 0.314 149 H C -1.058 174.265 175.328 -0.007 0.000 1.059 149 H CA -0.522 55.513 56.048 -0.022 0.000 1.515 149 H CB 1.451 31.199 29.762 -0.025 0.000 1.672 149 H HN -0.084 nan 8.280 nan 0.000 0.514 150 R N 4.205 124.756 120.500 0.085 0.000 2.451 150 R HA 0.472 3.509 4.340 -2.171 0.000 0.307 150 R C -1.327 175.144 176.300 0.285 0.000 0.965 150 R CA -0.547 55.640 56.100 0.146 0.000 0.865 150 R CB 0.945 31.261 30.300 0.027 0.000 1.174 150 R HN 0.419 nan 8.270 nan 0.000 0.455 151 L N 3.495 124.899 121.223 0.300 0.000 2.365 151 L HA 0.451 3.488 4.340 -2.171 0.000 0.273 151 L C -0.396 176.584 176.870 0.183 0.000 1.000 151 L CA -0.933 54.061 54.840 0.256 0.000 0.819 151 L CB 2.125 44.285 42.059 0.168 0.000 1.284 151 L HN 0.592 nan 8.230 nan 0.000 0.418 152 Q N 1.493 121.255 119.800 -0.063 0.000 2.241 152 Q HA 0.437 3.474 4.340 -2.171 0.000 0.254 152 Q C -1.122 174.802 176.000 -0.128 0.000 0.917 152 Q CA -0.610 54.903 55.803 -0.483 0.000 0.919 152 Q CB 2.143 30.258 28.738 -1.039 0.000 1.237 152 Q HN 0.456 nan 8.270 nan 0.000 0.434 153 V N 6.013 125.852 119.914 -0.126 0.000 2.461 153 V HA 0.311 3.129 4.120 -2.171 0.000 0.275 153 V C -0.007 175.980 176.094 -0.178 0.000 1.047 153 V CA -0.106 62.159 62.300 -0.058 0.000 0.955 153 V CB 0.805 32.632 31.823 0.006 0.000 0.988 153 V HN 0.666 nan 8.190 nan 0.000 0.471 154 I N 3.799 124.243 120.570 -0.209 0.000 2.447 154 I HA 0.358 3.226 4.170 -2.171 0.000 0.287 154 I C 0.214 176.200 176.117 -0.219 0.000 1.023 154 I CA -0.494 60.681 61.300 -0.208 0.000 1.083 154 I CB 1.942 39.825 38.000 -0.196 0.000 1.245 154 I HN 0.625 nan 8.210 nan 0.000 0.434 155 E N 5.136 125.203 120.200 -0.221 0.000 2.415 155 E HA 0.338 3.385 4.350 -2.171 0.000 0.263 155 E C -0.254 176.182 176.600 -0.273 0.000 0.995 155 E CA -0.039 56.195 56.400 -0.276 0.000 0.915 155 E CB 0.810 30.285 29.700 -0.376 0.000 0.951 155 E HN 0.747 nan 8.360 nan 0.000 0.449 156 A N 5.546 128.249 122.820 -0.196 0.000 3.453 156 A HA 0.192 3.210 4.320 -2.171 0.000 0.262 156 A C -1.077 176.491 177.584 -0.027 0.000 1.026 156 A CA -0.522 51.420 52.037 -0.157 0.000 0.938 156 A CB -0.038 18.859 19.000 -0.171 0.000 1.246 156 A HN 0.796 nan 8.150 nan 0.000 0.546 157 H N -0.733 118.297 119.070 -0.068 0.000 2.671 157 H HA 0.489 3.745 4.556 -2.167 0.000 0.372 157 H C 1.465 176.779 175.328 -0.023 0.000 1.227 157 H CA 0.768 56.801 56.048 -0.026 0.000 1.426 157 H CB 0.994 30.747 29.762 -0.016 0.000 1.480 157 H HN 0.823 nan 8.280 nan 0.000 0.611 158 G N 0.060 108.960 108.800 0.166 0.000 3.330 158 G HA2 -0.311 2.346 3.960 -2.171 0.000 0.197 158 G HA3 -0.311 2.346 3.960 -2.171 0.000 0.197 158 G C 0.929 175.941 174.900 0.187 0.000 1.284 158 G CA 0.432 45.638 45.100 0.176 0.000 0.921 158 G HN 0.705 nan 8.290 nan 0.000 0.466 159 H N 2.099 121.248 119.070 0.132 0.000 2.319 159 H HA 0.276 3.526 4.556 -2.177 0.000 0.299 159 H C 1.562 176.975 175.328 0.142 0.000 1.092 159 H CA 2.891 58.978 56.048 0.065 0.000 1.302 159 H CB -0.009 29.695 29.762 -0.096 0.000 1.373 159 H HN 0.804 nan 8.280 nan 0.000 0.497 160 S N -0.822 114.885 115.700 0.011 0.000 2.627 160 S HA 0.157 3.324 4.470 -2.171 0.000 0.283 160 S C 0.066 174.639 174.600 -0.046 0.000 1.127 160 S CA -0.346 57.837 58.200 -0.028 0.000 0.863 160 S CB 1.752 64.866 63.200 -0.144 0.000 1.121 160 S HN 0.432 nan 8.310 nan 0.000 0.479 161 D N 0.028 120.357 120.400 -0.119 0.000 2.378 161 D HA -0.063 3.274 4.640 -2.171 0.000 0.227 161 D C 0.602 176.519 176.300 -0.638 0.000 1.012 161 D CA 0.740 54.550 54.000 -0.316 0.000 0.905 161 D CB -0.272 40.398 40.800 -0.218 0.000 0.895 161 D HN 0.703 nan 8.370 nan 0.000 0.532 162 D N -1.400 118.798 120.400 -0.336 0.000 2.469 162 D HA -0.028 3.310 4.640 -2.171 0.000 0.213 162 D C -0.057 176.244 176.300 0.002 0.000 1.135 162 D CA -0.552 53.303 54.000 -0.242 0.000 0.834 162 D CB -1.129 39.569 40.800 -0.171 0.000 1.009 162 D HN 0.298 nan 8.370 nan 0.000 0.507 163 H N 0.989 120.066 119.070 0.012 0.000 2.803 163 H HA 0.331 3.591 4.556 -2.160 0.000 0.330 163 H C 0.081 175.404 175.328 -0.009 0.000 1.057 163 H CA -0.172 55.864 56.048 -0.020 0.000 1.458 163 H CB 1.028 30.711 29.762 -0.131 0.000 1.470 163 H HN -0.003 nan 8.280 nan 0.000 0.560 164 V N 3.396 123.245 119.914 -0.108 0.000 3.046 164 V HA 0.752 3.569 4.120 -2.171 0.000 0.316 164 V C -0.471 175.416 176.094 -0.345 0.000 1.104 164 V CA -0.498 61.683 62.300 -0.198 0.000 1.006 164 V CB 1.594 33.225 31.823 -0.321 0.000 1.058 164 V HN 0.673 nan 8.190 nan 0.000 0.440 165 V N -0.641 119.015 119.914 -0.430 0.000 3.001 165 V HA 0.792 3.610 4.120 -2.171 0.000 0.314 165 V C -1.076 174.703 176.094 -0.524 0.000 1.099 165 V CA -0.847 61.211 62.300 -0.402 0.000 0.989 165 V CB 1.889 33.639 31.823 -0.120 0.000 1.040 165 V HN 0.855 nan 8.190 nan 0.000 0.434 166 F N 2.027 122.075 119.950 0.163 0.000 2.477 166 F HA 0.617 3.833 4.527 -2.185 0.000 0.335 166 F C -0.846 175.130 175.800 0.293 0.000 1.130 166 F CA -0.582 57.523 58.000 0.175 0.000 0.948 166 F CB 1.852 40.934 39.000 0.137 0.000 1.154 166 F HN 0.684 nan 8.300 nan 0.000 0.439 167 Y N 3.637 124.062 120.300 0.208 0.000 2.356 167 Y HA 0.301 3.547 4.550 -2.174 0.000 0.334 167 Y C -0.475 175.533 175.900 0.180 0.000 0.958 167 Y CA -1.498 56.681 58.100 0.132 0.000 1.196 167 Y CB 0.700 39.170 38.460 0.016 0.000 1.137 167 Y HN 0.523 nan 8.280 nan 0.000 0.485 168 D N 5.632 125.889 120.400 -0.237 0.000 2.352 168 D HA 0.005 3.343 4.640 -2.171 0.000 0.245 168 D C 0.860 176.755 176.300 -0.676 0.000 1.224 168 D CA 0.356 54.196 54.000 -0.267 0.000 0.879 168 D CB 1.531 42.300 40.800 -0.051 0.000 1.057 168 D HN 0.606 nan 8.370 nan 0.000 0.491 169 V N 5.787 125.428 119.914 -0.456 0.000 2.427 169 V HA -0.190 2.627 4.120 -2.171 0.000 0.248 169 V C 2.285 178.263 176.094 -0.192 0.000 1.051 169 V CA 1.592 63.689 62.300 -0.338 0.000 1.048 169 V CB -0.155 31.730 31.823 0.102 0.000 0.666 169 V HN 0.531 nan 8.190 nan 0.000 0.456 170 R N -0.452 119.954 120.500 -0.156 0.000 2.096 170 R HA -0.071 2.967 4.340 -2.171 0.000 0.235 170 R C 2.256 178.485 176.300 -0.117 0.000 1.127 170 R CA 1.638 57.662 56.100 -0.127 0.000 0.968 170 R CB -0.210 30.002 30.300 -0.148 0.000 0.861 170 R HN 0.456 nan 8.270 nan 0.000 0.440 171 R N -0.269 120.145 120.500 -0.143 0.000 2.365 171 R HA 0.209 3.246 4.340 -2.171 0.000 0.223 171 R C -0.135 176.113 176.300 -0.086 0.000 0.899 171 R CA -0.213 55.823 56.100 -0.106 0.000 1.059 171 R CB 0.533 30.774 30.300 -0.098 0.000 1.086 171 R HN 0.063 nan 8.270 nan 0.000 0.522 172 R N 1.511 121.945 120.500 -0.110 0.000 3.251 172 R HA -0.196 2.841 4.340 -2.171 0.000 0.249 172 R C -0.473 175.856 176.300 0.048 0.000 0.949 172 R CA 0.616 56.732 56.100 0.027 0.000 0.645 172 R CB -1.489 28.862 30.300 0.085 0.000 1.065 172 R HN 0.256 nan 8.270 nan 0.000 0.452 173 R N 1.397 121.862 120.500 -0.059 0.000 2.439 173 R HA 0.380 3.417 4.340 -2.171 0.000 0.310 173 R C -1.278 174.990 176.300 -0.053 0.000 0.955 173 R CA -0.808 55.220 56.100 -0.120 0.000 0.853 173 R CB 1.050 31.228 30.300 -0.203 0.000 1.171 173 R HN 0.101 nan 8.270 nan 0.000 0.449 174 L N 5.559 126.748 121.223 -0.056 0.000 2.305 174 L HA 0.466 3.503 4.340 -2.171 0.000 0.284 174 L C -1.458 175.317 176.870 -0.159 0.000 1.013 174 L CA -0.269 54.602 54.840 0.052 0.000 0.819 174 L CB 1.082 43.186 42.059 0.075 0.000 1.227 174 L HN 0.548 nan 8.230 nan 0.000 0.417 175 F N 4.895 124.906 119.950 0.101 0.000 2.439 175 F HA 0.187 3.414 4.527 -2.167 0.000 0.356 175 F C 1.344 177.206 175.800 0.102 0.000 1.161 175 F CA -0.395 57.666 58.000 0.101 0.000 1.151 175 F CB 0.300 39.430 39.000 0.217 0.000 1.222 175 F HN 0.692 nan 8.300 nan 0.000 0.558 176 C N 1.008 120.412 119.300 0.173 0.000 2.906 176 C HA 0.631 3.788 4.460 -2.171 0.000 0.274 176 C C 1.579 176.646 174.990 0.128 0.000 1.257 176 C CA -0.206 58.853 59.018 0.068 0.000 1.695 176 C CB -1.307 26.384 27.740 -0.080 0.000 1.958 176 C HN 1.082 nan 8.230 nan 0.000 0.619 177 G N 2.052 111.000 108.800 0.246 0.000 2.634 177 G HA2 -0.313 2.344 3.960 -2.171 0.000 0.309 177 G HA3 -0.313 2.344 3.960 -2.171 0.000 0.309 177 G C 0.140 175.132 174.900 0.153 0.000 1.265 177 G CA 1.138 46.402 45.100 0.273 0.000 0.998 177 G HN 0.464 nan 8.290 nan 0.000 0.551 178 D N 1.321 121.730 120.400 0.016 0.000 2.368 178 D HA 0.473 3.810 4.640 -2.171 0.000 0.218 178 D C 2.109 178.056 176.300 -0.587 0.000 1.112 178 D CA 0.938 54.753 54.000 -0.308 0.000 0.834 178 D CB -0.038 40.321 40.800 -0.734 0.000 0.953 178 D HN 0.685 nan 8.370 nan 0.000 0.505 179 A N 0.053 122.463 122.820 -0.684 0.000 2.067 179 A HA -0.082 2.936 4.320 -2.171 0.000 0.219 179 A C 1.697 178.885 177.584 -0.660 0.000 1.158 179 A CA 0.875 52.458 52.037 -0.758 0.000 0.661 179 A CB -0.072 18.493 19.000 -0.726 0.000 0.801 179 A HN 0.169 nan 8.150 nan 0.000 0.452 180 L N -1.749 119.148 121.223 -0.544 0.000 2.607 180 L HA 0.386 3.423 4.340 -2.171 0.000 0.228 180 L C 1.323 178.026 176.870 -0.278 0.000 1.123 180 L CA 1.075 55.503 54.840 -0.687 0.000 0.890 180 L CB -0.411 40.849 42.059 -1.332 0.000 1.103 180 L HN 0.623 nan 8.230 nan 0.000 0.468 181 G N -0.157 108.647 108.800 0.007 0.000 2.451 181 G HA2 -0.200 2.457 3.960 -2.171 0.000 0.208 181 G HA3 -0.200 2.457 3.960 -2.171 0.000 0.208 181 G C -0.500 174.645 174.900 0.409 0.000 1.248 181 G CA -0.343 44.895 45.100 0.230 0.000 0.989 181 G HN 0.126 nan 8.290 nan 0.000 0.559 182 E N -0.391 120.024 120.200 0.358 0.000 2.133 182 E HA 0.564 3.611 4.350 -2.171 0.000 0.274 182 E C -0.889 175.837 176.600 0.210 0.000 0.930 182 E CA -0.865 55.724 56.400 0.315 0.000 0.770 182 E CB 0.863 30.657 29.700 0.156 0.000 1.104 182 E HN 0.547 nan 8.360 nan 0.000 0.403 183 F N 4.271 124.212 119.950 -0.015 0.000 2.456 183 F HA 0.120 3.344 4.527 -2.173 0.000 0.358 183 F C 0.177 175.815 175.800 -0.271 0.000 1.095 183 F CA -0.249 57.471 58.000 -0.467 0.000 1.216 183 F CB 0.790 39.378 39.000 -0.686 0.000 1.125 183 F HN 0.379 nan 8.300 nan 0.000 0.549 184 D N 5.718 125.520 120.400 -0.997 0.000 2.347 184 D HA 0.064 3.402 4.640 -2.171 0.000 0.235 184 D C 0.502 176.397 176.300 -0.676 0.000 1.149 184 D CA 0.023 53.642 54.000 -0.635 0.000 0.850 184 D CB 0.912 41.398 40.800 -0.525 0.000 1.061 184 D HN 0.752 nan 8.370 nan 0.000 0.487 185 E N 2.236 122.283 120.200 -0.255 0.000 2.274 185 E HA -0.074 2.974 4.350 -2.171 0.000 0.194 185 E C 1.428 177.977 176.600 -0.084 0.000 0.996 185 E CA 0.441 56.797 56.400 -0.074 0.000 0.840 185 E CB 0.293 30.027 29.700 0.056 0.000 0.772 185 E HN 0.511 nan 8.360 nan 0.000 0.491 186 A N 1.138 123.892 122.820 -0.110 0.000 1.984 186 A HA -0.052 2.966 4.320 -2.171 0.000 0.214 186 A C 1.840 179.369 177.584 -0.092 0.000 1.173 186 A CA 0.678 52.676 52.037 -0.065 0.000 0.673 186 A CB 0.257 19.238 19.000 -0.032 0.000 0.830 186 A HN -0.015 nan 8.150 nan 0.000 0.453 187 E N -1.939 118.158 120.200 -0.171 0.000 2.465 187 E HA 0.210 3.257 4.350 -2.171 0.000 0.209 187 E C 1.069 177.528 176.600 -0.235 0.000 0.951 187 E CA 0.707 57.013 56.400 -0.157 0.000 0.997 187 E CB 0.485 30.114 29.700 -0.118 0.000 1.025 187 E HN 0.729 nan 8.360 nan 0.000 0.500 188 G N 2.034 110.548 108.800 -0.477 0.000 2.143 188 G HA2 -0.267 2.390 3.960 -2.171 0.000 0.249 188 G HA3 -0.267 2.390 3.960 -2.171 0.000 0.249 188 G C 0.461 175.045 174.900 -0.527 0.000 0.981 188 G CA 0.563 45.364 45.100 -0.499 0.000 0.665 188 G HN 0.274 nan 8.290 nan 0.000 0.528 189 V N -3.865 115.679 119.914 -0.616 0.000 2.881 189 V HA 0.908 3.725 4.120 -2.171 0.000 0.316 189 V C 0.293 176.048 176.094 -0.564 0.000 1.070 189 V CA -2.229 59.836 62.300 -0.392 0.000 0.976 189 V CB 1.225 32.969 31.823 -0.131 0.000 1.038 189 V HN 0.333 nan 8.190 nan 0.000 0.446 190 W N 1.457 122.707 121.300 -0.083 0.000 2.287 190 W HA 0.660 4.017 4.660 -2.172 0.000 0.313 190 W C 0.596 177.009 176.519 -0.177 0.000 1.267 190 W CA -0.372 56.932 57.345 -0.068 0.000 1.201 190 W CB 0.648 30.130 29.460 0.037 0.000 1.196 190 W HN 0.486 nan 8.180 nan 0.000 0.536 191 R N 3.933 124.358 120.500 -0.124 0.000 2.265 191 R HA 0.334 3.371 4.340 -2.171 0.000 0.319 191 R C -2.375 173.829 176.300 -0.160 0.000 1.006 191 R CA -1.893 53.909 56.100 -0.497 0.000 0.880 191 R CB 0.395 29.954 30.300 -1.234 0.000 1.077 191 R HN 0.065 nan 8.270 nan 0.000 0.454 192 P HA 0.042 nan 4.420 nan 0.000 0.271 192 P C -0.568 176.658 177.300 -0.123 0.000 1.216 192 P CA -0.005 63.084 63.100 -0.018 0.000 0.776 192 P CB 0.639 32.308 31.700 -0.053 0.000 0.881 193 L N 2.712 123.793 121.223 -0.236 0.000 2.594 193 L HA 0.245 3.283 4.340 -2.171 0.000 0.245 193 L C -0.705 175.626 176.870 -0.898 0.000 1.460 193 L CA -0.527 53.980 54.840 -0.556 0.000 0.865 193 L CB 0.909 42.942 42.059 -0.044 0.000 1.131 193 L HN 0.058 nan 8.230 nan 0.000 0.506 194 V N 1.007 120.329 119.914 -0.987 0.000 2.284 194 V HA 0.190 3.007 4.120 -2.171 0.000 0.260 194 V C 0.530 176.350 176.094 -0.456 0.000 1.084 194 V CA 0.243 62.087 62.300 -0.761 0.000 0.894 194 V CB 0.098 31.509 31.823 -0.687 0.000 1.119 194 V HN 0.486 nan 8.190 nan 0.000 0.484 195 F N 1.324 121.215 119.950 -0.098 0.000 2.678 195 F HA 0.214 3.434 4.527 -2.177 0.000 0.305 195 F C 1.486 177.253 175.800 -0.056 0.000 1.090 195 F CA -0.028 57.923 58.000 -0.082 0.000 1.272 195 F CB 0.651 39.587 39.000 -0.107 0.000 1.060 195 F HN 0.509 nan 8.300 nan 0.000 0.576 196 D N -1.074 119.369 120.400 0.070 0.000 2.760 196 D HA 0.006 3.343 4.640 -2.171 0.000 0.285 196 D C -0.338 175.977 176.300 0.024 0.000 1.178 196 D CA 0.258 54.288 54.000 0.051 0.000 1.031 196 D CB 0.800 41.623 40.800 0.038 0.000 1.544 196 D HN -0.079 nan 8.370 nan 0.000 0.468 197 D N 0.514 120.924 120.400 0.017 0.000 2.738 197 D HA 0.049 3.386 4.640 -2.171 0.000 0.218 197 D C 0.381 176.693 176.300 0.019 0.000 1.345 197 D CA -0.271 53.740 54.000 0.018 0.000 0.943 197 D CB 1.363 42.185 40.800 0.037 0.000 1.514 197 D HN 0.120 nan 8.370 nan 0.000 0.585 198 M N 3.204 122.793 119.600 -0.017 0.000 2.132 198 M HA -0.160 3.017 4.480 -2.171 0.000 0.263 198 M C 1.925 178.243 176.300 0.031 0.000 1.065 198 M CA 2.301 57.583 55.300 -0.029 0.000 1.122 198 M CB 0.006 32.567 32.600 -0.065 0.000 1.365 198 M HN 0.515 nan 8.290 nan 0.000 0.411 199 E N 0.326 120.541 120.200 0.025 0.000 2.085 199 E HA -0.146 2.901 4.350 -2.171 0.000 0.194 199 E C 1.907 178.539 176.600 0.052 0.000 0.994 199 E CA 1.799 58.220 56.400 0.034 0.000 0.801 199 E CB -1.232 28.483 29.700 0.025 0.000 0.743 199 E HN 0.789 nan 8.360 nan 0.000 0.453 200 A N -0.741 122.116 122.820 0.063 0.000 1.902 200 A HA -0.027 2.990 4.320 -2.171 0.000 0.217 200 A C 2.287 179.915 177.584 0.074 0.000 1.181 200 A CA 1.726 53.804 52.037 0.068 0.000 0.623 200 A CB -0.728 18.329 19.000 0.096 0.000 0.818 200 A HN 0.673 nan 8.150 nan 0.000 0.443 201 Y N 0.394 120.667 120.300 -0.046 0.000 2.145 201 Y HA -0.181 3.064 4.550 -2.175 0.000 0.286 201 Y C 2.019 177.872 175.900 -0.079 0.000 1.145 201 Y CA 2.001 60.051 58.100 -0.082 0.000 1.148 201 Y CB -0.203 38.196 38.460 -0.101 0.000 0.981 201 Y HN 0.224 nan 8.280 nan 0.000 0.507 202 L N -0.048 121.252 121.223 0.129 0.000 2.056 202 L HA -0.175 2.862 4.340 -2.171 0.000 0.207 202 L C 2.627 179.581 176.870 0.140 0.000 1.078 202 L CA 1.541 56.427 54.840 0.078 0.000 0.749 202 L CB -0.609 41.439 42.059 -0.020 0.000 0.901 202 L HN 0.252 nan 8.230 nan 0.000 0.433 203 E N 0.267 120.507 120.200 0.067 0.000 2.077 203 E HA -0.170 2.878 4.350 -2.171 0.000 0.193 203 E C 2.190 178.761 176.600 -0.049 0.000 0.989 203 E CA 1.514 57.927 56.400 0.022 0.000 0.800 203 E CB 0.101 29.804 29.700 0.005 0.000 0.746 203 E HN 0.367 nan 8.360 nan 0.000 0.452 204 S N 1.037 116.680 115.700 -0.095 0.000 2.359 204 S HA -0.141 3.027 4.470 -2.171 0.000 0.224 204 S C 2.162 176.646 174.600 -0.193 0.000 1.035 204 S CA 1.232 59.329 58.200 -0.171 0.000 1.018 204 S CB -0.314 62.752 63.200 -0.224 0.000 0.876 204 S HN 0.268 nan 8.310 nan 0.000 0.448 205 L N 1.195 122.305 121.223 -0.188 0.000 2.046 205 L HA -0.156 2.881 4.340 -2.171 0.000 0.208 205 L C 2.719 179.517 176.870 -0.121 0.000 1.077 205 L CA 1.597 56.339 54.840 -0.163 0.000 0.747 205 L CB -0.661 41.343 42.059 -0.091 0.000 0.896 205 L HN 0.430 nan 8.230 nan 0.000 0.432 206 E N 0.655 120.813 120.200 -0.071 0.000 2.065 206 E HA -0.305 2.743 4.350 -2.171 0.000 0.201 206 E C 2.349 178.859 176.600 -0.149 0.000 1.016 206 E CA 1.700 58.010 56.400 -0.151 0.000 0.818 206 E CB -0.045 29.602 29.700 -0.088 0.000 0.749 206 E HN 0.320 nan 8.360 nan 0.000 0.453 207 R N -0.222 120.197 120.500 -0.135 0.000 2.075 207 R HA -0.052 2.985 4.340 -2.171 0.000 0.232 207 R C 2.616 178.810 176.300 -0.177 0.000 1.126 207 R CA 1.366 57.378 56.100 -0.146 0.000 0.963 207 R CB -0.196 30.018 30.300 -0.144 0.000 0.858 207 R HN 0.317 nan 8.270 nan 0.000 0.435 208 L N 0.465 121.569 121.223 -0.198 0.000 2.156 208 L HA -0.146 2.891 4.340 -2.171 0.000 0.208 208 L C 2.118 178.859 176.870 -0.215 0.000 1.095 208 L CA 1.085 55.787 54.840 -0.231 0.000 0.770 208 L CB -0.289 41.621 42.059 -0.247 0.000 0.914 208 L HN 0.210 nan 8.230 nan 0.000 0.439 209 Q N -0.063 119.624 119.800 -0.188 0.000 2.439 209 Q HA -0.154 2.883 4.340 -2.171 0.000 0.211 209 Q C 1.793 177.704 176.000 -0.148 0.000 0.978 209 Q CA 0.906 56.610 55.803 -0.164 0.000 0.897 209 Q CB -0.055 28.582 28.738 -0.168 0.000 0.956 209 Q HN 0.476 nan 8.270 nan 0.000 0.483 210 R N -0.154 120.254 120.500 -0.154 0.000 2.317 210 R HA 0.175 3.213 4.340 -2.171 0.000 0.208 210 R C 0.275 176.491 176.300 -0.140 0.000 0.914 210 R CA -0.154 55.869 56.100 -0.129 0.000 1.060 210 R CB 0.213 30.443 30.300 -0.117 0.000 1.015 210 R HN 0.175 nan 8.270 nan 0.000 0.498 211 L N 2.240 123.339 121.223 -0.206 0.000 2.492 211 L HA 0.072 3.109 4.340 -2.171 0.000 0.280 211 L C -1.753 175.027 176.870 -0.150 0.000 1.240 211 L CA -1.616 53.059 54.840 -0.275 0.000 0.831 211 L CB -0.174 41.570 42.059 -0.525 0.000 1.100 211 L HN -0.179 nan 8.230 nan 0.000 0.505 212 P HA -0.038 nan 4.420 nan 0.000 0.266 212 P C -0.626 176.681 177.300 0.012 0.000 1.186 212 P CA -0.019 63.093 63.100 0.020 0.000 0.767 212 P CB 0.128 31.906 31.700 0.129 0.000 0.820 213 T N 3.185 117.747 114.554 0.013 0.000 2.866 213 T HA 0.036 3.083 4.350 -2.171 0.000 0.293 213 T C 0.631 175.353 174.700 0.035 0.000 1.005 213 T CA 0.051 62.155 62.100 0.008 0.000 1.162 213 T CB -0.393 68.479 68.868 0.008 0.000 0.968 213 T HN 0.162 nan 8.240 nan 0.000 0.530 214 L N 3.942 125.180 121.223 0.025 0.000 2.456 214 L HA 0.177 3.215 4.340 -2.171 0.000 0.272 214 L C 1.453 178.343 176.870 0.033 0.000 1.189 214 L CA -0.279 54.590 54.840 0.049 0.000 0.846 214 L CB 0.310 42.384 42.059 0.026 0.000 1.111 214 L HN 0.666 nan 8.230 nan 0.000 0.475 215 L N 1.375 122.615 121.223 0.028 0.000 2.470 215 L HA 0.176 3.213 4.340 -2.171 0.000 0.219 215 L C 0.295 177.157 176.870 -0.014 0.000 1.071 215 L CA 0.412 55.257 54.840 0.008 0.000 0.850 215 L CB 0.209 42.269 42.059 0.001 0.000 1.040 215 L HN 0.661 nan 8.230 nan 0.000 0.475 216 Q N 0.716 120.492 119.800 -0.040 0.000 2.289 216 Q HA 0.545 3.582 4.340 -2.171 0.000 0.270 216 Q C -1.656 174.273 176.000 -0.119 0.000 1.038 216 Q CA -0.506 55.243 55.803 -0.091 0.000 0.812 216 Q CB 3.378 32.033 28.738 -0.138 0.000 1.300 216 Q HN -0.088 nan 8.270 nan 0.000 0.427 217 L N 3.467 124.621 121.223 -0.116 0.000 2.381 217 L HA 0.615 3.652 4.340 -2.171 0.000 0.274 217 L C -1.693 175.092 176.870 -0.142 0.000 0.988 217 L CA -0.360 54.419 54.840 -0.101 0.000 0.824 217 L CB 1.578 43.639 42.059 0.004 0.000 1.263 217 L HN 0.675 nan 8.230 nan 0.000 0.410 218 I N 7.863 128.307 120.570 -0.210 0.000 2.537 218 I HA 0.376 3.243 4.170 -2.171 0.000 0.276 218 I C -2.231 173.876 176.117 -0.016 0.000 1.063 218 I CA -1.458 59.692 61.300 -0.250 0.000 1.144 218 I CB 1.497 39.077 38.000 -0.700 0.000 1.252 218 I HN 0.476 nan 8.210 nan 0.000 0.480 219 P HA 0.154 nan 4.420 nan 0.000 0.289 219 P C 0.950 178.424 177.300 0.290 0.000 1.299 219 P CA -0.217 63.031 63.100 0.247 0.000 0.766 219 P CB 0.995 32.936 31.700 0.401 0.000 1.226 220 G N -1.579 107.389 108.800 0.281 0.000 2.598 220 G HA2 -0.030 2.627 3.960 -2.171 0.000 0.215 220 G HA3 -0.030 2.627 3.960 -2.171 0.000 0.215 220 G C 0.389 175.092 174.900 -0.328 0.000 1.131 220 G CA 0.547 45.743 45.100 0.159 0.000 0.785 220 G HN 0.557 nan 8.290 nan 0.000 0.539 221 H N -2.094 117.170 119.070 0.324 0.000 2.954 221 H HA 0.435 3.687 4.556 -2.173 0.000 0.361 221 H C 0.746 176.204 175.328 0.218 0.000 1.122 221 H CA -0.114 56.060 56.048 0.209 0.000 1.217 221 H CB 1.699 31.600 29.762 0.231 0.000 1.776 221 H HN 0.188 nan 8.280 nan 0.000 0.533 222 G N 1.125 110.081 108.800 0.260 0.000 2.218 222 G HA2 -0.001 2.656 3.960 -2.171 0.000 0.216 222 G HA3 -0.001 2.656 3.960 -2.171 0.000 0.216 222 G C 0.619 175.598 174.900 0.133 0.000 0.994 222 G CA 0.398 45.619 45.100 0.203 0.000 0.637 222 G HN 1.537 nan 8.290 nan 0.000 0.505 223 G N -0.904 108.007 108.800 0.183 0.000 2.384 223 G HA2 0.286 2.943 3.960 -2.171 0.000 0.200 223 G HA3 0.286 2.943 3.960 -2.171 0.000 0.200 223 G C -0.578 174.390 174.900 0.114 0.000 1.205 223 G CA -0.034 45.176 45.100 0.183 0.000 1.116 223 G HN 1.584 nan 8.290 nan 0.000 0.547 224 L N 0.366 121.602 121.223 0.022 0.000 2.333 224 L HA 0.840 3.877 4.340 -2.171 0.000 0.280 224 L C -0.445 176.354 176.870 -0.119 0.000 1.004 224 L CA -1.015 53.780 54.840 -0.074 0.000 0.820 224 L CB 1.186 43.204 42.059 -0.069 0.000 1.247 224 L HN 0.608 nan 8.230 nan 0.000 0.416 225 L N 5.589 126.722 121.223 -0.148 0.000 2.325 225 L HA 0.658 3.695 4.340 -2.171 0.000 0.278 225 L C -0.083 176.733 176.870 -0.091 0.000 1.023 225 L CA -0.592 54.148 54.840 -0.168 0.000 0.811 225 L CB 1.609 43.539 42.059 -0.215 0.000 1.249 225 L HN 0.718 nan 8.230 nan 0.000 0.431 226 R N 1.413 121.878 120.500 -0.059 0.000 2.947 226 R HA 0.891 3.928 4.340 -2.171 0.000 0.253 226 R C 0.121 176.444 176.300 0.037 0.000 1.208 226 R CA -0.242 55.855 56.100 -0.005 0.000 1.012 226 R CB 0.963 31.267 30.300 0.006 0.000 1.267 226 R HN 0.656 nan 8.270 nan 0.000 0.473 227 G N 0.667 109.507 108.800 0.067 0.000 2.552 227 G HA2 -0.341 2.316 3.960 -2.171 0.000 0.265 227 G HA3 -0.341 2.316 3.960 -2.171 0.000 0.265 227 G C 0.394 175.329 174.900 0.057 0.000 1.234 227 G CA 0.351 45.495 45.100 0.074 0.000 0.944 227 G HN 0.662 nan 8.290 nan 0.000 0.568 228 R N -0.186 120.351 120.500 0.061 0.000 2.152 228 R HA 0.078 3.116 4.340 -2.171 0.000 0.232 228 R C 2.776 179.131 176.300 0.092 0.000 1.117 228 R CA 1.369 57.508 56.100 0.066 0.000 0.981 228 R CB -0.370 29.966 30.300 0.061 0.000 0.870 228 R HN 0.494 nan 8.270 nan 0.000 0.451 229 L N -0.017 121.264 121.223 0.098 0.000 2.127 229 L HA -0.212 2.825 4.340 -2.171 0.000 0.211 229 L C 2.571 179.539 176.870 0.163 0.000 1.089 229 L CA 1.390 56.313 54.840 0.138 0.000 0.757 229 L CB -0.542 41.555 42.059 0.063 0.000 0.899 229 L HN 0.253 nan 8.230 nan 0.000 0.434 230 A N -0.248 122.626 122.820 0.089 0.000 1.861 230 A HA 0.031 3.048 4.320 -2.171 0.000 0.212 230 A C 2.515 180.135 177.584 0.060 0.000 1.199 230 A CA 1.171 53.249 52.037 0.070 0.000 0.613 230 A CB -0.641 18.371 19.000 0.021 0.000 0.846 230 A HN 0.330 nan 8.150 nan 0.000 0.446 231 A N 0.796 123.647 122.820 0.051 0.000 1.972 231 A HA -0.116 2.901 4.320 -2.171 0.000 0.219 231 A C 1.443 179.045 177.584 0.031 0.000 1.169 231 A CA 1.960 54.015 52.037 0.031 0.000 0.635 231 A CB -0.505 18.511 19.000 0.028 0.000 0.810 231 A HN 0.636 nan 8.150 nan 0.000 0.446 232 D N -1.815 118.626 120.400 0.068 0.000 2.424 232 D HA 0.250 3.587 4.640 -2.171 0.000 0.220 232 D C 1.304 177.674 176.300 0.117 0.000 1.150 232 D CA 0.527 54.571 54.000 0.073 0.000 0.831 232 D CB -0.690 40.157 40.800 0.078 0.000 0.981 232 D HN 0.158 nan 8.370 nan 0.000 0.500 233 G N 1.056 109.935 108.800 0.133 0.000 2.514 233 G HA2 -0.286 2.371 3.960 -2.171 0.000 0.217 233 G HA3 -0.286 2.371 3.960 -2.171 0.000 0.217 233 G C 1.634 176.430 174.900 -0.173 0.000 1.198 233 G CA 1.453 46.630 45.100 0.128 0.000 0.780 233 G HN 0.459 nan 8.290 nan 0.000 0.565 234 A N 0.386 123.090 122.820 -0.193 0.000 1.898 234 A HA -0.004 3.013 4.320 -2.171 0.000 0.216 234 A C 2.185 179.692 177.584 -0.128 0.000 1.181 234 A CA 2.056 53.947 52.037 -0.243 0.000 0.620 234 A CB -0.508 18.360 19.000 -0.220 0.000 0.819 234 A HN 0.520 nan 8.150 nan 0.000 0.442 235 E N 0.009 120.167 120.200 -0.069 0.000 2.058 235 E HA -0.165 2.882 4.350 -2.171 0.000 0.194 235 E C 2.156 178.804 176.600 0.080 0.000 0.997 235 E CA 1.510 57.899 56.400 -0.019 0.000 0.801 235 E CB -0.097 29.587 29.700 -0.027 0.000 0.746 235 E HN 0.564 nan 8.360 nan 0.000 0.450 236 S N 0.512 116.276 115.700 0.106 0.000 2.356 236 S HA -0.169 2.998 4.470 -2.171 0.000 0.223 236 S C 2.090 176.816 174.600 0.210 0.000 1.032 236 S CA 0.968 59.291 58.200 0.205 0.000 1.005 236 S CB -0.386 63.026 63.200 0.354 0.000 0.867 236 S HN 0.501 nan 8.310 nan 0.000 0.449 237 A N 0.745 123.586 122.820 0.035 0.000 1.927 237 A HA -0.221 2.796 4.320 -2.171 0.000 0.220 237 A C 1.943 179.572 177.584 0.075 0.000 1.185 237 A CA 2.003 54.001 52.037 -0.066 0.000 0.639 237 A CB -1.125 17.588 19.000 -0.478 0.000 0.820 237 A HN 0.603 nan 8.150 nan 0.000 0.451 238 Y N 1.424 121.697 120.300 -0.045 0.000 2.097 238 Y HA -0.264 2.983 4.550 -2.172 0.000 0.282 238 Y C 3.054 178.985 175.900 0.053 0.000 1.152 238 Y CA 2.960 61.061 58.100 0.001 0.000 1.136 238 Y CB -0.539 37.896 38.460 -0.042 0.000 0.975 238 Y HN 0.483 nan 8.280 nan 0.000 0.498 239 T N -2.229 112.486 114.554 0.267 0.000 2.867 239 T HA -0.148 2.900 4.350 -2.171 0.000 0.268 239 T C 1.611 176.381 174.700 0.116 0.000 1.057 239 T CA 1.438 63.651 62.100 0.189 0.000 1.136 239 T CB -0.337 68.638 68.868 0.180 0.000 0.874 239 T HN 0.326 nan 8.240 nan 0.000 0.466 240 E N 0.334 120.617 120.200 0.138 0.000 2.150 240 E HA -0.045 3.002 4.350 -2.171 0.000 0.193 240 E C 2.466 179.130 176.600 0.106 0.000 0.985 240 E CA 0.766 57.251 56.400 0.141 0.000 0.814 240 E CB -0.839 28.974 29.700 0.189 0.000 0.752 240 E HN 0.629 nan 8.360 nan 0.000 0.466 241 C N 0.779 120.117 119.300 0.062 0.000 2.446 241 C HA -0.044 3.113 4.460 -2.171 0.000 0.277 241 C C 2.706 177.670 174.990 -0.042 0.000 1.275 241 C CA 0.286 59.302 59.018 -0.003 0.000 1.727 241 C CB -1.136 26.592 27.740 -0.020 0.000 2.010 241 C HN 0.349 nan 8.230 nan 0.000 0.486 242 L N 0.643 121.820 121.223 -0.077 0.000 2.012 242 L HA -0.186 2.852 4.340 -2.171 0.000 0.210 242 L C 2.916 179.795 176.870 0.014 0.000 1.073 242 L CA 2.221 57.035 54.840 -0.044 0.000 0.748 242 L CB -1.021 41.025 42.059 -0.023 0.000 0.891 242 L HN 0.440 nan 8.230 nan 0.000 0.431 243 R N 0.353 120.878 120.500 0.042 0.000 2.091 243 R HA -0.235 2.803 4.340 -2.171 0.000 0.238 243 R C 2.351 178.691 176.300 0.067 0.000 1.136 243 R CA 1.646 57.782 56.100 0.060 0.000 0.959 243 R CB -0.303 30.048 30.300 0.084 0.000 0.856 243 R HN 0.186 nan 8.270 nan 0.000 0.437 244 L N 0.626 121.897 121.223 0.080 0.000 2.046 244 L HA -0.167 2.871 4.340 -2.171 0.000 0.208 244 L C 2.170 179.071 176.870 0.051 0.000 1.077 244 L CA 1.614 56.506 54.840 0.087 0.000 0.747 244 L CB -0.636 41.496 42.059 0.122 0.000 0.896 244 L HN 0.347 nan 8.230 nan 0.000 0.432 245 C N -0.744 118.573 119.300 0.028 0.000 2.413 245 C HA -0.150 3.007 4.460 -2.171 0.000 0.276 245 C C 2.856 177.876 174.990 0.050 0.000 1.248 245 C CA 0.984 60.016 59.018 0.023 0.000 1.742 245 C CB -1.078 26.663 27.740 0.001 0.000 2.017 245 C HN 0.591 nan 8.230 nan 0.000 0.481 246 R N 1.387 121.921 120.500 0.057 0.000 2.073 246 R HA -0.061 2.976 4.340 -2.171 0.000 0.234 246 R C 2.270 178.646 176.300 0.127 0.000 1.134 246 R CA 1.595 57.744 56.100 0.082 0.000 0.952 246 R CB -0.624 29.707 30.300 0.051 0.000 0.850 246 R HN 0.501 nan 8.270 nan 0.000 0.433 247 R N -0.246 120.314 120.500 0.100 0.000 2.081 247 R HA -0.124 2.913 4.340 -2.171 0.000 0.235 247 R C 2.228 178.607 176.300 0.132 0.000 1.131 247 R CA 1.585 57.758 56.100 0.122 0.000 0.960 247 R CB -0.647 29.694 30.300 0.068 0.000 0.856 247 R HN 0.215 nan 8.270 nan 0.000 0.436 248 L N 0.560 121.832 121.223 0.081 0.000 2.027 248 L HA -0.120 2.917 4.340 -2.171 0.000 0.206 248 L C 1.828 178.730 176.870 0.053 0.000 1.074 248 L CA 1.671 56.541 54.840 0.051 0.000 0.745 248 L CB -0.378 41.699 42.059 0.028 0.000 0.898 248 L HN 0.037 nan 8.230 nan 0.000 0.433 249 L N -0.934 120.333 121.223 0.073 0.000 2.093 249 L HA -0.207 2.830 4.340 -2.171 0.000 0.208 249 L C 2.281 179.206 176.870 0.091 0.000 1.085 249 L CA 1.715 56.593 54.840 0.064 0.000 0.755 249 L CB -1.526 40.576 42.059 0.072 0.000 0.904 249 L HN 0.580 nan 8.230 nan 0.000 0.435 250 W N 1.040 122.336 121.300 -0.006 0.000 2.354 250 W HA -0.255 3.102 4.660 -2.172 0.000 0.315 250 W C 2.549 179.063 176.519 -0.008 0.000 1.206 250 W CA 1.675 59.017 57.345 -0.005 0.000 1.290 250 W CB -0.211 29.247 29.460 -0.003 0.000 1.152 250 W HN 0.108 nan 8.180 nan 0.000 0.489 251 R N 0.125 120.606 120.500 -0.032 0.000 2.091 251 R HA -0.210 2.827 4.340 -2.171 0.000 0.238 251 R C 2.470 178.668 176.300 -0.169 0.000 1.136 251 R CA 2.125 58.155 56.100 -0.116 0.000 0.959 251 R CB -0.703 29.604 30.300 0.012 0.000 0.856 251 R HN 0.354 nan 8.270 nan 0.000 0.437 252 Q N -0.252 119.480 119.800 -0.113 0.000 2.124 252 Q HA -0.142 2.895 4.340 -2.171 0.000 0.202 252 Q C 2.214 178.114 176.000 -0.166 0.000 0.977 252 Q CA 1.525 57.262 55.803 -0.109 0.000 0.850 252 Q CB -0.059 28.641 28.738 -0.063 0.000 0.901 252 Q HN 0.232 nan 8.270 nan 0.000 0.429 253 S N 0.565 116.122 115.700 -0.239 0.000 2.380 253 S HA -0.168 2.999 4.470 -2.171 0.000 0.229 253 S C 1.664 176.052 174.600 -0.355 0.000 1.043 253 S CA 1.319 59.325 58.200 -0.322 0.000 1.038 253 S CB -0.113 62.776 63.200 -0.518 0.000 0.872 253 S HN 0.372 nan 8.310 nan 0.000 0.456 254 M N 0.065 119.408 119.600 -0.429 0.000 2.628 254 M HA 0.139 3.316 4.480 -2.171 0.000 0.232 254 M C 1.430 177.620 176.300 -0.184 0.000 1.128 254 M CA 0.580 55.687 55.300 -0.321 0.000 1.040 254 M CB 0.063 32.457 32.600 -0.343 0.000 1.608 254 M HN 0.502 nan 8.290 nan 0.000 0.507 255 G N 0.782 109.487 108.800 -0.158 0.000 2.157 255 G HA2 -0.210 2.447 3.960 -2.171 0.000 0.248 255 G HA3 -0.210 2.447 3.960 -2.171 0.000 0.248 255 G C -0.199 174.652 174.900 -0.083 0.000 0.979 255 G CA -0.258 44.780 45.100 -0.104 0.000 0.650 255 G HN 0.524 nan 8.290 nan 0.000 0.529 256 E N 0.829 120.974 120.200 -0.090 0.000 2.415 256 E HA 0.366 3.414 4.350 -2.171 0.000 0.262 256 E C 0.698 177.268 176.600 -0.050 0.000 1.038 256 E CA 0.537 56.900 56.400 -0.062 0.000 0.921 256 E CB 0.950 30.616 29.700 -0.057 0.000 0.950 256 E HN 0.297 nan 8.360 nan 0.000 0.438 257 S N 2.340 118.017 115.700 -0.038 0.000 2.601 257 S HA 0.073 3.240 4.470 -2.171 0.000 0.271 257 S C 1.085 175.668 174.600 -0.027 0.000 1.305 257 S CA -0.585 57.596 58.200 -0.032 0.000 1.022 257 S CB 0.798 63.981 63.200 -0.027 0.000 0.940 257 S HN 0.597 nan 8.310 nan 0.000 0.525 258 L N 2.622 123.830 121.223 -0.024 0.000 2.043 258 L HA -0.144 2.893 4.340 -2.171 0.000 0.212 258 L C 1.817 178.676 176.870 -0.018 0.000 1.075 258 L CA 1.890 56.719 54.840 -0.019 0.000 0.752 258 L CB -0.419 41.631 42.059 -0.016 0.000 0.891 258 L HN 0.729 nan 8.230 nan 0.000 0.432 259 D N -0.429 119.959 120.400 -0.020 0.000 2.190 259 D HA -0.225 3.112 4.640 -2.171 0.000 0.200 259 D C 2.011 178.301 176.300 -0.017 0.000 0.992 259 D CA 1.308 55.297 54.000 -0.019 0.000 0.854 259 D CB -0.060 40.728 40.800 -0.020 0.000 0.936 259 D HN 0.520 nan 8.370 nan 0.000 0.462 260 E N 0.042 120.231 120.200 -0.019 0.000 2.017 260 E HA -0.163 2.885 4.350 -2.171 0.000 0.193 260 E C 2.080 178.666 176.600 -0.023 0.000 0.997 260 E CA 0.437 56.826 56.400 -0.019 0.000 0.804 260 E CB -0.164 29.524 29.700 -0.020 0.000 0.757 260 E HN 0.093 nan 8.360 nan 0.000 0.448 261 L N 1.028 122.234 121.223 -0.027 0.000 2.127 261 L HA -0.159 2.879 4.340 -2.171 0.000 0.211 261 L C 2.106 178.945 176.870 -0.051 0.000 1.089 261 L CA 1.654 56.468 54.840 -0.043 0.000 0.757 261 L CB -0.360 41.678 42.059 -0.034 0.000 0.899 261 L HN -0.051 nan 8.230 nan 0.000 0.434 262 S N -0.561 115.124 115.700 -0.025 0.000 2.368 262 S HA -0.135 3.032 4.470 -2.171 0.000 0.224 262 S C 1.770 176.387 174.600 0.028 0.000 1.029 262 S CA 1.221 59.418 58.200 -0.005 0.000 0.988 262 S CB -0.272 62.926 63.200 -0.004 0.000 0.838 262 S HN 0.519 nan 8.310 nan 0.000 0.462 263 E N 0.877 121.091 120.200 0.023 0.000 2.106 263 E HA -0.164 2.883 4.350 -2.171 0.000 0.192 263 E C 2.149 178.774 176.600 0.043 0.000 0.984 263 E CA 0.996 57.433 56.400 0.061 0.000 0.806 263 E CB -0.221 29.499 29.700 0.033 0.000 0.750 263 E HN 0.506 nan 8.360 nan 0.000 0.458 264 E N 1.237 121.422 120.200 -0.025 0.000 2.072 264 E HA -0.106 2.941 4.350 -2.171 0.000 0.191 264 E C 2.137 178.632 176.600 -0.174 0.000 0.985 264 E CA 0.778 57.127 56.400 -0.085 0.000 0.801 264 E CB -0.279 29.362 29.700 -0.098 0.000 0.750 264 E HN 0.182 nan 8.360 nan 0.000 0.452 265 L N 0.098 121.198 121.223 -0.205 0.000 2.093 265 L HA -0.140 2.898 4.340 -2.171 0.000 0.208 265 L C 2.792 179.640 176.870 -0.037 0.000 1.085 265 L CA 1.499 56.105 54.840 -0.390 0.000 0.755 265 L CB -0.782 41.060 42.059 -0.362 0.000 0.904 265 L HN 0.392 nan 8.230 nan 0.000 0.435 266 H N 0.706 119.813 119.070 0.061 0.000 2.353 266 H HA -0.178 3.074 4.556 -2.172 0.000 0.300 266 H C 2.439 177.814 175.328 0.078 0.000 1.090 266 H CA 1.563 57.746 56.048 0.225 0.000 1.327 266 H CB 0.215 30.093 29.762 0.193 0.000 1.383 266 H HN 0.197 nan 8.280 nan 0.000 0.508 267 R N 0.334 120.748 120.500 -0.143 0.000 2.073 267 R HA -0.101 2.936 4.340 -2.171 0.000 0.234 267 R C 2.422 178.632 176.300 -0.149 0.000 1.134 267 R CA 1.285 57.283 56.100 -0.169 0.000 0.952 267 R CB -0.291 29.965 30.300 -0.075 0.000 0.850 267 R HN 0.362 nan 8.270 nan 0.000 0.433 268 A N -0.434 122.299 122.820 -0.144 0.000 1.897 268 A HA -0.127 2.891 4.320 -2.171 0.000 0.215 268 A C 1.304 178.974 177.584 0.144 0.000 1.181 268 A CA 0.961 52.942 52.037 -0.094 0.000 0.620 268 A CB -0.396 18.409 19.000 -0.326 0.000 0.821 268 A HN 0.498 nan 8.150 nan 0.000 0.443 269 W N -1.202 120.077 121.300 -0.035 0.000 2.940 269 W HA 0.301 3.658 4.660 -2.171 0.000 0.297 269 W C 2.121 178.488 176.519 -0.254 0.000 1.149 269 W CA -0.355 56.980 57.345 -0.017 0.000 1.564 269 W CB -0.963 28.599 29.460 0.171 0.000 1.010 269 W HN 0.346 nan 8.180 nan 0.000 0.578 270 G N 0.559 109.144 108.800 -0.357 0.000 2.471 270 G HA2 -0.126 2.532 3.960 -2.171 0.000 0.219 270 G HA3 -0.126 2.532 3.960 -2.171 0.000 0.219 270 G C 1.816 176.447 174.900 -0.449 0.000 1.125 270 G CA 1.155 45.698 45.100 -0.929 0.000 0.775 270 G HN 0.295 nan 8.290 nan 0.000 0.548 271 G N 0.148 108.799 108.800 -0.247 0.000 2.432 271 G HA2 -0.207 2.450 3.960 -2.171 0.000 0.219 271 G HA3 -0.207 2.450 3.960 -2.171 0.000 0.219 271 G C 1.683 176.518 174.900 -0.107 0.000 1.135 271 G CA 0.958 45.970 45.100 -0.146 0.000 0.767 271 G HN 0.491 nan 8.290 nan 0.000 0.550 272 Q N 0.300 120.049 119.800 -0.085 0.000 2.124 272 Q HA -0.103 2.934 4.340 -2.171 0.000 0.202 272 Q C 2.590 178.538 176.000 -0.088 0.000 0.977 272 Q CA 1.624 57.411 55.803 -0.025 0.000 0.850 272 Q CB -0.062 28.692 28.738 0.027 0.000 0.901 272 Q HN 0.642 nan 8.270 nan 0.000 0.429 273 S N -1.173 114.349 115.700 -0.297 0.000 2.557 273 S HA 0.091 3.258 4.470 -2.171 0.000 0.223 273 S C 1.491 175.698 174.600 -0.654 0.000 0.969 273 S CA -0.210 57.488 58.200 -0.837 0.000 0.927 273 S CB 0.666 63.427 63.200 -0.731 0.000 0.806 273 S HN 0.142 nan 8.310 nan 0.000 0.489 274 V N 2.395 122.131 119.914 -0.297 0.000 2.380 274 V HA -0.222 2.596 4.120 -2.171 0.000 0.251 274 V C 2.107 178.147 176.094 -0.091 0.000 1.063 274 V CA 2.626 64.833 62.300 -0.155 0.000 1.055 274 V CB -0.564 31.206 31.823 -0.088 0.000 0.657 274 V HN 0.632 nan 8.190 nan 0.000 0.455 275 D N -1.194 119.185 120.400 -0.036 0.000 2.355 275 D HA -0.039 3.298 4.640 -2.171 0.000 0.218 275 D C 1.076 177.518 176.300 0.236 0.000 1.004 275 D CA 0.746 54.812 54.000 0.109 0.000 0.880 275 D CB 0.005 40.907 40.800 0.170 0.000 0.911 275 D HN 0.704 nan 8.370 nan 0.000 0.528 276 F N -1.672 118.348 119.950 0.118 0.000 2.880 276 F HA 0.408 3.631 4.527 -2.174 0.000 0.328 276 F C -0.575 175.381 175.800 0.260 0.000 1.146 276 F CA -0.804 57.302 58.000 0.177 0.000 1.135 276 F CB 0.314 39.421 39.000 0.180 0.000 1.151 276 F HN -0.199 nan 8.300 nan 0.000 0.523 277 L N 3.058 124.281 121.223 -0.001 0.000 2.596 277 L HA 0.529 3.566 4.340 -2.171 0.000 0.265 277 L C -2.847 174.018 176.870 -0.008 0.000 0.962 277 L CA -1.826 53.047 54.840 0.056 0.000 0.891 277 L CB 2.399 44.476 42.059 0.029 0.000 1.248 277 L HN -0.218 nan 8.230 nan 0.000 0.410 278 P HA 0.026 nan 4.420 nan 0.000 0.261 278 P C 0.772 178.082 177.300 0.017 0.000 1.173 278 P CA 0.338 63.430 63.100 -0.014 0.000 0.760 278 P CB 0.860 32.532 31.700 -0.045 0.000 0.783 279 G N 2.805 111.631 108.800 0.043 0.000 2.442 279 G HA2 -0.285 2.372 3.960 -2.171 0.000 0.219 279 G HA3 -0.285 2.372 3.960 -2.171 0.000 0.219 279 G C 1.322 176.239 174.900 0.028 0.000 1.141 279 G CA 0.375 45.553 45.100 0.129 0.000 0.763 279 G HN 0.578 nan 8.290 nan 0.000 0.554 280 E N -0.104 120.074 120.200 -0.037 0.000 2.153 280 E HA -0.051 2.996 4.350 -2.171 0.000 0.194 280 E C 2.435 178.975 176.600 -0.099 0.000 0.988 280 E CA 0.473 56.814 56.400 -0.098 0.000 0.811 280 E CB -0.127 29.529 29.700 -0.074 0.000 0.746 280 E HN 0.457 nan 8.360 nan 0.000 0.466 281 L N -0.531 120.654 121.223 -0.064 0.000 2.240 281 L HA -0.093 2.944 4.340 -2.171 0.000 0.211 281 L C 2.463 179.303 176.870 -0.051 0.000 1.106 281 L CA 0.975 55.766 54.840 -0.081 0.000 0.793 281 L CB -0.646 41.351 42.059 -0.104 0.000 0.927 281 L HN 0.271 nan 8.230 nan 0.000 0.446 282 H N 0.689 119.736 119.070 -0.038 0.000 2.321 282 H HA -0.229 3.024 4.556 -2.172 0.000 0.300 282 H C 2.122 177.475 175.328 0.041 0.000 1.087 282 H CA 1.960 58.045 56.048 0.061 0.000 1.319 282 H CB 0.058 29.945 29.762 0.208 0.000 1.379 282 H HN 0.120 nan 8.280 nan 0.000 0.501 283 L N 0.342 121.529 121.223 -0.060 0.000 2.012 283 L HA -0.053 2.984 4.340 -2.171 0.000 0.210 283 L C 2.608 179.395 176.870 -0.140 0.000 1.073 283 L CA 2.220 56.939 54.840 -0.201 0.000 0.748 283 L CB -1.254 40.504 42.059 -0.502 0.000 0.891 283 L HN 0.462 nan 8.230 nan 0.000 0.431 284 G N -1.128 107.584 108.800 -0.147 0.000 2.513 284 G HA2 -0.397 2.260 3.960 -2.171 0.000 0.219 284 G HA3 -0.397 2.260 3.960 -2.171 0.000 0.219 284 G C 1.658 176.465 174.900 -0.154 0.000 1.160 284 G CA 1.475 46.496 45.100 -0.132 0.000 0.767 284 G HN 0.628 nan 8.290 nan 0.000 0.571 285 S N -0.175 115.387 115.700 -0.231 0.000 2.383 285 S HA -0.041 3.126 4.470 -2.171 0.000 0.227 285 S C 2.380 176.930 174.600 -0.084 0.000 1.026 285 S CA 1.595 59.577 58.200 -0.364 0.000 0.981 285 S CB -0.259 62.531 63.200 -0.685 0.000 0.818 285 S HN 0.139 nan 8.310 nan 0.000 0.472 286 M N 1.659 121.214 119.600 -0.076 0.000 2.086 286 M HA 0.053 3.230 4.480 -2.171 0.000 0.261 286 M C 2.431 178.762 176.300 0.052 0.000 1.067 286 M CA 1.644 56.972 55.300 0.046 0.000 1.116 286 M CB -1.341 31.273 32.600 0.025 0.000 1.348 286 M HN 0.417 nan 8.290 nan 0.000 0.407 287 R N 0.756 121.255 120.500 -0.001 0.000 2.083 287 R HA -0.143 2.895 4.340 -2.171 0.000 0.237 287 R C 2.238 178.547 176.300 0.014 0.000 1.137 287 R CA 2.041 58.140 56.100 -0.003 0.000 0.951 287 R CB -0.685 29.598 30.300 -0.029 0.000 0.851 287 R HN 0.398 nan 8.270 nan 0.000 0.434 288 R N -0.157 120.350 120.500 0.013 0.000 2.083 288 R HA -0.156 2.881 4.340 -2.171 0.000 0.237 288 R C 2.357 178.719 176.300 0.102 0.000 1.137 288 R CA 2.100 58.224 56.100 0.040 0.000 0.951 288 R CB -0.428 29.876 30.300 0.007 0.000 0.851 288 R HN 0.439 nan 8.270 nan 0.000 0.434 289 M N 0.407 120.123 119.600 0.193 0.000 2.108 289 M HA -0.157 3.020 4.480 -2.171 0.000 0.261 289 M C 1.718 178.050 176.300 0.054 0.000 1.066 289 M CA 1.674 57.065 55.300 0.152 0.000 1.107 289 M CB 0.001 32.714 32.600 0.188 0.000 1.356 289 M HN 0.291 nan 8.290 nan 0.000 0.406 290 L N -0.187 121.068 121.223 0.052 0.000 2.217 290 L HA -0.137 2.900 4.340 -2.171 0.000 0.211 290 L C 2.167 179.043 176.870 0.011 0.000 1.107 290 L CA 1.110 55.964 54.840 0.023 0.000 0.783 290 L CB -0.679 41.391 42.059 0.018 0.000 0.919 290 L HN 0.400 nan 8.230 nan 0.000 0.442 291 E N 0.515 120.723 120.200 0.014 0.000 2.077 291 E HA -0.211 2.836 4.350 -2.171 0.000 0.193 291 E C 2.260 178.862 176.600 0.003 0.000 0.989 291 E CA 1.185 57.588 56.400 0.006 0.000 0.800 291 E CB -0.061 29.643 29.700 0.006 0.000 0.746 291 E HN 0.452 nan 8.360 nan 0.000 0.452 292 I N 1.128 121.703 120.570 0.008 0.000 2.179 292 I HA -0.291 2.576 4.170 -2.171 0.000 0.242 292 I C 2.351 178.458 176.117 -0.017 0.000 1.088 292 I CA 1.040 62.339 61.300 -0.003 0.000 1.357 292 I CB -0.253 37.746 38.000 -0.002 0.000 1.051 292 I HN 0.117 nan 8.210 nan 0.000 0.409 293 L N -0.373 120.835 121.223 -0.025 0.000 2.012 293 L HA -0.249 2.788 4.340 -2.171 0.000 0.210 293 L C 2.731 179.593 176.870 -0.013 0.000 1.073 293 L CA 1.519 56.342 54.840 -0.028 0.000 0.748 293 L CB -0.890 41.151 42.059 -0.029 0.000 0.891 293 L HN 0.246 nan 8.230 nan 0.000 0.431 294 S N -0.274 115.421 115.700 -0.007 0.000 2.392 294 S HA -0.209 2.959 4.470 -2.171 0.000 0.232 294 S C 2.107 176.704 174.600 -0.005 0.000 1.041 294 S CA 1.511 59.708 58.200 -0.005 0.000 1.026 294 S CB -0.094 63.102 63.200 -0.006 0.000 0.845 294 S HN 0.364 nan 8.310 nan 0.000 0.465 295 R N -0.341 120.155 120.500 -0.006 0.000 2.127 295 R HA 0.157 3.194 4.340 -2.171 0.000 0.217 295 R C 2.428 178.725 176.300 -0.004 0.000 1.074 295 R CA 0.977 57.074 56.100 -0.005 0.000 0.991 295 R CB -0.095 30.203 30.300 -0.004 0.000 0.895 295 R HN 0.506 nan 8.270 nan 0.000 0.450 296 Q N -0.210 119.585 119.800 -0.007 0.000 2.378 296 Q HA 0.247 3.285 4.340 -2.171 0.000 0.229 296 Q C 0.086 176.082 176.000 -0.006 0.000 0.882 296 Q CA -0.162 55.637 55.803 -0.006 0.000 0.936 296 Q CB 0.970 29.702 28.738 -0.010 0.000 1.092 296 Q HN 0.143 nan 8.270 nan 0.000 0.535 297 A N 1.425 124.240 122.820 -0.008 0.000 2.462 297 A HA 0.169 3.186 4.320 -2.171 0.000 0.243 297 A C -0.143 177.444 177.584 0.005 0.000 1.076 297 A CA -0.332 51.703 52.037 -0.004 0.000 0.773 297 A CB 0.063 19.062 19.000 -0.002 0.000 1.010 297 A HN 0.294 nan 8.150 nan 0.000 0.493 298 L N 4.147 125.375 121.223 0.010 0.000 2.499 298 L HA 0.308 3.345 4.340 -2.171 0.000 0.273 298 L C -1.928 174.954 176.870 0.019 0.000 1.195 298 L CA -0.915 53.934 54.840 0.015 0.000 0.882 298 L CB -0.177 41.894 42.059 0.020 0.000 1.133 298 L HN 0.478 nan 8.230 nan 0.000 0.483 299 P HA 0.036 nan 4.420 nan 0.000 0.268 299 P C 0.636 177.955 177.300 0.032 0.000 1.208 299 P CA -0.088 63.025 63.100 0.021 0.000 0.777 299 P CB 0.475 32.183 31.700 0.014 0.000 0.875 300 L N -0.658 120.590 121.223 0.042 0.000 2.478 300 L HA 0.109 3.146 4.340 -2.171 0.000 0.223 300 L C 1.246 178.148 176.870 0.053 0.000 1.140 300 L CA 1.168 56.045 54.840 0.062 0.000 0.842 300 L CB -0.883 41.235 42.059 0.098 0.000 0.953 300 L HN 0.515 nan 8.230 nan 0.000 0.452 301 D N 0.000 120.421 120.400 0.035 0.000 6.856 301 D HA 0.000 3.337 4.640 -2.171 0.000 0.175 301 D CA 0.000 54.017 54.000 0.028 0.000 0.868 301 D CB 0.000 40.815 40.800 0.025 0.000 0.688 301 D HN 0.000 nan 8.370 nan 0.000 0.683