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 2q1w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKKVFITGIC GQIGSHIAEL LLERGDKVVG IDNFATGRRE HLKDHPNLTF DATA SEQUENCE VEGSIADHAL VNQLIGDLQP DAVVHTAASY KDPDDWYNDT LTNCVGGSNV DATA SEQUENCE VQAAKKNNVG RFVYFQTALC YGVKPIQQPV RLDHPRNPAN SSYAISKSAN DATA SEQUENCE EDYLEYSGLD FVTFRLANVV GPRNVSGPLP IFFQRLSEGK KCFVTKARRD DATA SEQUENCE FVFVKDLARA TVRAVDGVGH GAYHFSSGTD VAIKELYDAV VEAMALPSYP DATA SEQUENCE EPEIRELGPD DAPSILLDPS RTIQDFGKIE FTPLKETVAA AVAYFREYGV 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 0.000 176.312 176.300 0.020 0.000 1.140 1 M CA 0.000 55.312 55.300 0.020 0.000 0.988 1 M CB 0.000 32.614 32.600 0.023 0.000 1.302 2 K N 3.319 123.731 120.400 0.021 0.000 2.156 2 K HA 0.616 4.936 4.320 0.001 0.000 0.250 2 K C -1.011 175.606 176.600 0.029 0.000 0.955 2 K CA -0.743 55.558 56.287 0.024 0.000 0.855 2 K CB 2.133 34.647 32.500 0.023 0.000 1.101 2 K HN 0.591 nan 8.250 nan 0.000 0.434 3 K N 1.377 121.798 120.400 0.034 0.000 2.265 3 K HA 0.398 4.719 4.320 0.001 0.000 0.267 3 K C -0.809 175.825 176.600 0.057 0.000 0.994 3 K CA -0.626 55.687 56.287 0.044 0.000 0.860 3 K CB 1.588 34.112 32.500 0.040 0.000 1.099 3 K HN 0.180 nan 8.250 nan 0.000 0.448 4 V N 4.138 124.092 119.914 0.067 0.000 2.588 4 V HA 0.348 4.468 4.120 0.001 0.000 0.304 4 V C -0.999 175.176 176.094 0.135 0.000 1.042 4 V CA -0.952 61.395 62.300 0.078 0.000 0.877 4 V CB 1.266 33.111 31.823 0.037 0.000 0.996 4 V HN 0.597 nan 8.190 nan 0.000 0.425 5 F N 6.054 125.991 119.950 -0.022 0.000 2.410 5 F HA 0.701 5.228 4.527 0.001 0.000 0.349 5 F C -0.258 175.528 175.800 -0.025 0.000 1.117 5 F CA -0.767 57.219 58.000 -0.025 0.000 1.104 5 F CB 0.852 39.831 39.000 -0.035 0.000 1.122 5 F HN 0.331 nan 8.300 nan 0.000 0.483 6 I N 5.645 125.848 120.570 -0.611 0.000 2.418 6 I HA 0.236 4.406 4.170 0.001 0.000 0.287 6 I C -0.245 175.489 176.117 -0.640 0.000 1.008 6 I CA -0.766 60.267 61.300 -0.446 0.000 1.104 6 I CB 1.968 39.840 38.000 -0.214 0.000 1.264 6 I HN 0.617 nan 8.210 nan 0.000 0.438 7 T N 1.482 115.801 114.554 -0.392 0.000 2.889 7 T HA 0.511 4.862 4.350 0.001 0.000 0.291 7 T C 0.964 175.618 174.700 -0.078 0.000 0.995 7 T CA 0.123 62.107 62.100 -0.194 0.000 1.092 7 T CB 1.541 70.493 68.868 0.141 0.000 0.954 7 T HN 1.075 nan 8.240 nan 0.000 0.506 8 G N 2.400 111.165 108.800 -0.058 0.000 2.246 8 G HA2 -0.231 3.729 3.960 0.001 0.000 0.273 8 G HA3 -0.231 3.729 3.960 0.001 0.000 0.273 8 G C 0.462 175.328 174.900 -0.057 0.000 1.055 8 G CA 0.252 45.329 45.100 -0.039 0.000 0.851 8 G HN 1.008 nan 8.290 nan 0.000 0.500 9 I N -1.042 119.496 120.570 -0.052 0.000 2.916 9 I HA -0.063 4.108 4.170 0.001 0.000 0.267 9 I C 1.890 177.983 176.117 -0.040 0.000 1.263 9 I CA 1.237 62.508 61.300 -0.048 0.000 1.471 9 I CB -0.011 37.983 38.000 -0.009 0.000 1.089 9 I HN 0.390 nan 8.210 nan 0.000 0.468 10 C N 1.248 120.538 119.300 -0.016 0.000 2.780 10 C HA 0.375 4.835 4.460 0.001 0.000 0.287 10 C C 1.314 176.389 174.990 0.142 0.000 1.288 10 C CA -0.353 58.682 59.018 0.029 0.000 1.713 10 C CB -1.505 26.259 27.740 0.040 0.000 1.955 10 C HN 0.553 nan 8.230 nan 0.000 0.613 11 G N -0.459 108.370 108.800 0.049 0.000 2.537 11 G HA2 0.289 4.250 3.960 0.001 0.000 0.297 11 G HA3 0.289 4.250 3.960 0.001 0.000 0.297 11 G C 0.636 175.491 174.900 -0.075 0.000 1.310 11 G CA -0.070 45.057 45.100 0.045 0.000 1.027 11 G HN 0.365 nan 8.290 nan 0.000 0.505 12 Q N -1.039 118.692 119.800 -0.115 0.000 2.020 12 Q HA -0.103 4.238 4.340 0.001 0.000 0.202 12 Q C 2.285 178.219 176.000 -0.110 0.000 0.982 12 Q CA 1.441 57.137 55.803 -0.178 0.000 0.838 12 Q CB -0.166 28.460 28.738 -0.186 0.000 0.899 12 Q HN 0.620 nan 8.270 nan 0.000 0.423 13 I N 0.022 120.461 120.570 -0.218 0.000 2.277 13 I HA -0.082 4.089 4.170 0.001 0.000 0.243 13 I C 2.386 178.335 176.117 -0.279 0.000 1.094 13 I CA 0.883 61.984 61.300 -0.332 0.000 1.393 13 I CB -0.484 37.169 38.000 -0.579 0.000 1.078 13 I HN 0.350 nan 8.210 nan 0.000 0.417 14 G N 0.663 109.314 108.800 -0.249 0.000 2.418 14 G HA2 -0.273 3.688 3.960 0.001 0.000 0.217 14 G HA3 -0.273 3.688 3.960 0.001 0.000 0.217 14 G C 1.830 176.639 174.900 -0.151 0.000 1.158 14 G CA 1.125 46.111 45.100 -0.190 0.000 0.771 14 G HN 0.491 nan 8.290 nan 0.000 0.545 15 S N 0.257 115.860 115.700 -0.162 0.000 2.368 15 S HA -0.125 4.346 4.470 0.001 0.000 0.224 15 S C 2.037 176.469 174.600 -0.280 0.000 1.029 15 S CA 1.572 59.643 58.200 -0.214 0.000 0.988 15 S CB -0.687 62.357 63.200 -0.259 0.000 0.838 15 S HN 0.526 nan 8.310 nan 0.000 0.462 16 H N 1.279 120.214 119.070 -0.224 0.000 2.387 16 H HA 0.186 4.742 4.556 0.001 0.000 0.299 16 H C 1.957 177.172 175.328 -0.187 0.000 1.090 16 H CA 1.743 57.656 56.048 -0.225 0.000 1.332 16 H CB -0.330 29.254 29.762 -0.296 0.000 1.386 16 H HN 0.364 nan 8.280 nan 0.000 0.516 17 I N 0.180 120.707 120.570 -0.072 0.000 2.142 17 I HA -0.278 3.893 4.170 0.001 0.000 0.240 17 I C 2.700 178.771 176.117 -0.076 0.000 1.078 17 I CA 0.931 62.187 61.300 -0.072 0.000 1.343 17 I CB -0.440 37.522 38.000 -0.064 0.000 1.046 17 I HN 0.315 nan 8.210 nan 0.000 0.405 18 A N 0.624 123.387 122.820 -0.094 0.000 1.896 18 A HA -0.330 3.990 4.320 0.001 0.000 0.220 18 A C 2.199 179.714 177.584 -0.115 0.000 1.206 18 A CA 2.388 54.367 52.037 -0.097 0.000 0.647 18 A CB -0.905 18.036 19.000 -0.098 0.000 0.828 18 A HN 0.502 nan 8.150 nan 0.000 0.455 19 E N -0.959 119.165 120.200 -0.127 0.000 2.049 19 E HA -0.219 4.132 4.350 0.001 0.000 0.198 19 E C 1.945 178.483 176.600 -0.102 0.000 1.007 19 E CA 1.354 57.680 56.400 -0.124 0.000 0.809 19 E CB -0.292 29.333 29.700 -0.124 0.000 0.749 19 E HN 0.422 nan 8.360 nan 0.000 0.450 20 L N 0.532 121.709 121.223 -0.077 0.000 2.012 20 L HA -0.199 4.141 4.340 0.001 0.000 0.210 20 L C 2.272 179.106 176.870 -0.060 0.000 1.073 20 L CA 1.556 56.362 54.840 -0.057 0.000 0.748 20 L CB -0.742 41.289 42.059 -0.047 0.000 0.891 20 L HN 0.190 nan 8.230 nan 0.000 0.431 21 L N -1.758 119.426 121.223 -0.066 0.000 2.093 21 L HA -0.219 4.122 4.340 0.001 0.000 0.208 21 L C 2.413 179.226 176.870 -0.095 0.000 1.085 21 L CA 0.921 55.725 54.840 -0.059 0.000 0.755 21 L CB -0.426 41.605 42.059 -0.046 0.000 0.904 21 L HN 0.248 nan 8.230 nan 0.000 0.435 22 L N -0.712 120.410 121.223 -0.170 0.000 2.131 22 L HA -0.132 4.209 4.340 0.001 0.000 0.206 22 L C 2.740 179.451 176.870 -0.264 0.000 1.087 22 L CA 0.758 55.398 54.840 -0.334 0.000 0.767 22 L CB -0.458 41.254 42.059 -0.578 0.000 0.917 22 L HN 0.279 nan 8.230 nan 0.000 0.441 23 E N 1.576 121.686 120.200 -0.149 0.000 2.153 23 E HA -0.237 4.114 4.350 0.001 0.000 0.194 23 E C 1.968 178.560 176.600 -0.014 0.000 0.988 23 E CA 1.168 57.538 56.400 -0.049 0.000 0.811 23 E CB 0.138 29.819 29.700 -0.032 0.000 0.746 23 E HN 0.546 nan 8.360 nan 0.000 0.466 24 R N -1.087 119.398 120.500 -0.025 0.000 2.317 24 R HA 0.144 4.485 4.340 0.001 0.000 0.208 24 R C 1.124 177.428 176.300 0.007 0.000 0.914 24 R CA 0.797 56.894 56.100 -0.004 0.000 1.060 24 R CB 0.063 30.359 30.300 -0.006 0.000 1.015 24 R HN 0.108 nan 8.270 nan 0.000 0.498 25 G N 0.938 109.742 108.800 0.008 0.000 2.134 25 G HA2 -0.193 3.768 3.960 0.001 0.000 0.209 25 G HA3 -0.193 3.768 3.960 0.001 0.000 0.209 25 G C -0.757 174.159 174.900 0.027 0.000 0.993 25 G CA -0.005 45.117 45.100 0.036 0.000 0.669 25 G HN 0.425 nan 8.290 nan 0.000 0.519 26 D N 0.152 120.552 120.400 0.000 0.000 2.344 26 D HA 0.407 5.048 4.640 0.001 0.000 0.244 26 D C 0.611 176.920 176.300 0.015 0.000 1.134 26 D CA -0.006 53.998 54.000 0.007 0.000 0.930 26 D CB 0.946 41.744 40.800 -0.003 0.000 1.175 26 D HN 0.352 nan 8.370 nan 0.000 0.437 27 K N 0.704 121.122 120.400 0.031 0.000 2.258 27 K HA 0.377 4.698 4.320 0.001 0.000 0.284 27 K C -1.334 175.292 176.600 0.043 0.000 1.051 27 K CA -0.471 55.843 56.287 0.045 0.000 0.923 27 K CB 0.569 33.099 32.500 0.050 0.000 1.046 27 K HN 0.082 nan 8.250 nan 0.000 0.474 28 V N 5.104 125.045 119.914 0.045 0.000 2.487 28 V HA 0.359 4.480 4.120 0.001 0.000 0.298 28 V C -0.752 175.389 176.094 0.078 0.000 1.028 28 V CA -0.917 61.409 62.300 0.043 0.000 0.860 28 V CB 1.775 33.596 31.823 -0.003 0.000 0.991 28 V HN 0.535 nan 8.190 nan 0.000 0.427 29 V N 3.671 123.651 119.914 0.111 0.000 2.540 29 V HA 0.940 5.061 4.120 0.001 0.000 0.302 29 V C 0.473 176.605 176.094 0.064 0.000 1.035 29 V CA -0.115 62.280 62.300 0.158 0.000 0.873 29 V CB 1.810 33.789 31.823 0.261 0.000 0.992 29 V HN 1.000 nan 8.190 nan 0.000 0.428 30 G N 3.277 112.085 108.800 0.014 0.000 2.642 30 G HA2 0.819 4.779 3.960 0.001 0.000 0.293 30 G HA3 0.819 4.779 3.960 0.001 0.000 0.293 30 G C -1.768 173.032 174.900 -0.167 0.000 1.341 30 G CA -0.592 44.409 45.100 -0.165 0.000 0.916 30 G HN 0.703 nan 8.290 nan 0.000 0.474 31 I N 0.140 120.565 120.570 -0.241 0.000 2.647 31 I HA 0.615 4.785 4.170 0.001 0.000 0.295 31 I C -1.971 174.075 176.117 -0.117 0.000 1.078 31 I CA -0.810 60.350 61.300 -0.233 0.000 1.048 31 I CB 2.379 40.320 38.000 -0.098 0.000 1.239 31 I HN 0.443 nan 8.210 nan 0.000 0.421 32 D N 4.833 125.142 120.400 -0.151 0.000 2.803 32 D HA 0.190 4.831 4.640 0.001 0.000 0.218 32 D C -0.688 175.364 176.300 -0.414 0.000 1.245 32 D CA -0.273 53.599 54.000 -0.213 0.000 0.821 32 D CB 1.803 42.466 40.800 -0.229 0.000 1.626 32 D HN 0.705 nan 8.370 nan 0.000 0.487 33 N N 2.095 120.611 118.700 -0.305 0.000 2.205 33 N HA 0.014 4.755 4.740 0.001 0.000 0.201 33 N C 0.387 175.867 175.510 -0.050 0.000 1.128 33 N CA -0.066 52.885 53.050 -0.165 0.000 0.867 33 N CB -0.241 38.233 38.487 -0.022 0.000 0.996 33 N HN 0.429 nan 8.380 nan 0.000 0.503 34 F N -0.696 119.305 119.950 0.085 0.000 3.074 34 F HA -0.259 4.268 4.527 0.001 0.000 0.289 34 F C 1.606 177.419 175.800 0.021 0.000 0.863 34 F CA 0.109 58.135 58.000 0.044 0.000 1.121 34 F CB -2.059 36.962 39.000 0.034 0.000 1.169 34 F HN 0.281 nan 8.300 nan 0.000 0.570 35 A N -0.292 122.596 122.820 0.113 0.000 1.933 35 A HA -0.092 4.229 4.320 0.001 0.000 0.218 35 A C 2.103 179.699 177.584 0.021 0.000 1.175 35 A CA 2.718 54.786 52.037 0.051 0.000 0.628 35 A CB -0.434 18.568 19.000 0.002 0.000 0.814 35 A HN 0.783 nan 8.150 nan 0.000 0.444 36 T N -5.289 109.293 114.554 0.045 0.000 3.029 36 T HA 0.390 4.740 4.350 0.001 0.000 0.256 36 T C 1.074 175.855 174.700 0.136 0.000 0.914 36 T CA 0.606 62.738 62.100 0.053 0.000 0.880 36 T CB -0.548 68.318 68.868 -0.004 0.000 1.246 36 T HN 0.576 nan 8.240 nan 0.000 0.523 37 G N 1.168 110.070 108.800 0.169 0.000 2.653 37 G HA2 0.616 4.576 3.960 0.001 0.000 0.265 37 G HA3 0.616 4.576 3.960 0.001 0.000 0.265 37 G C -0.712 174.303 174.900 0.190 0.000 1.237 37 G CA -0.804 44.422 45.100 0.211 0.000 0.946 37 G HN 0.464 nan 8.290 nan 0.000 0.522 38 R N -1.235 119.236 120.500 -0.047 0.000 2.651 38 R HA 0.293 4.633 4.340 0.001 0.000 0.278 38 R C 0.664 176.801 176.300 -0.271 0.000 1.010 38 R CA -0.996 54.908 56.100 -0.328 0.000 0.896 38 R CB 2.083 31.927 30.300 -0.759 0.000 1.211 38 R HN 0.491 nan 8.270 nan 0.000 0.456 39 R N 1.417 121.728 120.500 -0.314 0.000 2.148 39 R HA -0.076 4.265 4.340 0.001 0.000 0.227 39 R C 0.606 176.781 176.300 -0.209 0.000 1.103 39 R CA 1.704 57.669 56.100 -0.225 0.000 0.983 39 R CB 0.143 30.210 30.300 -0.388 0.000 0.874 39 R HN 0.587 nan 8.270 nan 0.000 0.451 40 E N -1.164 118.894 120.200 -0.237 0.000 2.472 40 E HA -0.117 4.234 4.350 0.001 0.000 0.200 40 E C 1.069 177.572 176.600 -0.162 0.000 1.046 40 E CA 0.987 57.291 56.400 -0.161 0.000 0.871 40 E CB -0.194 29.442 29.700 -0.106 0.000 0.806 40 E HN 0.642 nan 8.360 nan 0.000 0.533 41 H N -0.961 117.983 119.070 -0.210 0.000 2.529 41 H HA 0.111 4.668 4.556 0.002 0.000 0.277 41 H C 0.016 175.212 175.328 -0.219 0.000 0.999 41 H CA -0.277 55.630 56.048 -0.236 0.000 1.256 41 H CB 0.451 30.100 29.762 -0.189 0.000 1.402 41 H HN 0.015 nan 8.280 nan 0.000 0.566 42 L N 1.727 122.904 121.223 -0.076 0.000 2.342 42 L HA 0.356 4.697 4.340 0.001 0.000 0.276 42 L C -0.224 176.595 176.870 -0.084 0.000 0.997 42 L CA -0.526 54.248 54.840 -0.111 0.000 0.838 42 L CB 0.489 42.444 42.059 -0.173 0.000 1.224 42 L HN -0.094 nan 8.230 nan 0.000 0.416 43 K N 3.375 123.747 120.400 -0.046 0.000 2.249 43 K HA 0.345 4.666 4.320 0.001 0.000 0.280 43 K C -0.222 176.395 176.600 0.029 0.000 1.033 43 K CA -0.396 55.889 56.287 -0.003 0.000 0.946 43 K CB 0.053 32.564 32.500 0.019 0.000 1.005 43 K HN 0.729 nan 8.250 nan 0.000 0.469 44 D N 1.066 121.490 120.400 0.039 0.000 2.423 44 D HA 0.177 4.818 4.640 0.001 0.000 0.238 44 D C -0.314 176.063 176.300 0.127 0.000 1.142 44 D CA 0.924 54.968 54.000 0.072 0.000 0.884 44 D CB 0.535 41.365 40.800 0.050 0.000 1.199 44 D HN 0.749 nan 8.370 nan 0.000 0.438 45 H N -0.127 118.956 119.070 0.022 0.000 3.038 45 H HA 0.212 4.768 4.556 0.001 0.000 0.362 45 H C -2.106 173.239 175.328 0.028 0.000 1.167 45 H CA -1.273 54.786 56.048 0.020 0.000 1.197 45 H CB 2.000 31.770 29.762 0.014 0.000 1.840 45 H HN 0.019 nan 8.280 nan 0.000 0.540 46 P HA -0.153 nan 4.420 nan 0.000 0.216 46 P C 0.349 177.704 177.300 0.092 0.000 1.150 46 P CA 1.239 64.298 63.100 -0.068 0.000 0.843 46 P CB 0.278 31.878 31.700 -0.167 0.000 0.787 47 N N -1.097 117.785 118.700 0.304 0.000 2.314 47 N HA 0.086 4.826 4.740 0.001 0.000 0.200 47 N C 0.063 175.682 175.510 0.182 0.000 1.135 47 N CA 0.046 53.240 53.050 0.242 0.000 0.835 47 N CB -0.190 38.439 38.487 0.236 0.000 0.989 47 N HN 0.168 nan 8.380 nan 0.000 0.478 48 L N 0.292 121.634 121.223 0.197 0.000 2.313 48 L HA 0.485 4.825 4.340 0.001 0.000 0.283 48 L C -0.580 176.373 176.870 0.138 0.000 1.013 48 L CA -0.123 54.801 54.840 0.140 0.000 0.816 48 L CB 1.729 43.870 42.059 0.137 0.000 1.236 48 L HN -0.207 nan 8.230 nan 0.000 0.419 49 T N 6.054 120.686 114.554 0.130 0.000 2.809 49 T HA 0.405 4.756 4.350 0.001 0.000 0.296 49 T C -1.026 173.769 174.700 0.158 0.000 1.015 49 T CA 0.002 62.178 62.100 0.127 0.000 0.954 49 T CB 0.226 69.147 68.868 0.089 0.000 0.950 49 T HN 0.404 nan 8.240 nan 0.000 0.450 50 F N 4.631 124.610 119.950 0.049 0.000 2.443 50 F HA 0.713 5.241 4.527 0.001 0.000 0.335 50 F C -0.986 174.842 175.800 0.047 0.000 1.104 50 F CA -0.957 57.065 58.000 0.038 0.000 1.013 50 F CB 1.028 40.053 39.000 0.043 0.000 1.136 50 F HN 0.250 nan 8.300 nan 0.000 0.470 51 V N 5.771 125.012 119.914 -1.122 0.000 2.483 51 V HA 0.229 4.349 4.120 0.001 0.000 0.297 51 V C -0.402 175.029 176.094 -1.105 0.000 1.027 51 V CA -1.029 60.789 62.300 -0.804 0.000 0.855 51 V CB 1.459 33.092 31.823 -0.317 0.000 0.995 51 V HN 0.787 nan 8.190 nan 0.000 0.424 52 E N 3.126 122.928 120.200 -0.664 0.000 2.324 52 E HA 0.538 4.889 4.350 0.001 0.000 0.271 52 E C 0.258 176.768 176.600 -0.151 0.000 1.028 52 E CA 0.519 56.772 56.400 -0.246 0.000 0.890 52 E CB 0.843 30.665 29.700 0.203 0.000 1.004 52 E HN 0.988 nan 8.360 nan 0.000 0.431 53 G N 2.103 110.819 108.800 -0.139 0.000 2.313 53 G HA2 0.164 4.125 3.960 0.001 0.000 0.296 53 G HA3 0.164 4.125 3.960 0.001 0.000 0.296 53 G C -1.441 173.429 174.900 -0.049 0.000 1.356 53 G CA -0.465 44.596 45.100 -0.065 0.000 0.833 53 G HN 0.429 nan 8.290 nan 0.000 0.552 54 S N -0.949 114.748 115.700 -0.006 0.000 2.509 54 S HA 0.489 4.960 4.470 0.001 0.000 0.297 54 S C 1.816 176.434 174.600 0.031 0.000 1.118 54 S CA -0.220 57.990 58.200 0.016 0.000 1.074 54 S CB 0.790 64.010 63.200 0.034 0.000 1.038 54 S HN 1.189 nan 8.310 nan 0.000 0.498 55 I N 2.450 123.052 120.570 0.053 0.000 2.916 55 I HA 0.111 4.281 4.170 0.001 0.000 0.267 55 I C 1.847 177.992 176.117 0.046 0.000 1.263 55 I CA 1.184 62.527 61.300 0.070 0.000 1.471 55 I CB -0.502 37.570 38.000 0.119 0.000 1.089 55 I HN 0.569 nan 8.210 nan 0.000 0.468 56 A N 0.697 123.543 122.820 0.042 0.000 2.168 56 A HA -0.139 4.182 4.320 0.001 0.000 0.215 56 A C 1.137 178.747 177.584 0.045 0.000 1.152 56 A CA 0.818 52.874 52.037 0.032 0.000 0.716 56 A CB -0.550 18.461 19.000 0.019 0.000 0.794 56 A HN 0.512 nan 8.150 nan 0.000 0.465 57 D N -0.520 119.905 120.400 0.041 0.000 2.435 57 D HA 0.003 4.643 4.640 0.001 0.000 0.230 57 D C 1.111 177.441 176.300 0.049 0.000 1.215 57 D CA -0.181 53.846 54.000 0.046 0.000 0.947 57 D CB -0.287 40.529 40.800 0.027 0.000 1.048 57 D HN 0.451 nan 8.370 nan 0.000 0.512 58 H N 3.685 122.742 119.070 -0.021 0.000 2.352 58 H HA -0.202 4.355 4.556 0.001 0.000 0.299 58 H C 1.329 176.635 175.328 -0.038 0.000 1.097 58 H CA 1.917 57.945 56.048 -0.034 0.000 1.311 58 H CB 0.389 30.129 29.762 -0.037 0.000 1.377 58 H HN 0.510 nan 8.280 nan 0.000 0.504 59 A N 1.016 123.894 122.820 0.098 0.000 1.898 59 A HA -0.109 4.212 4.320 0.001 0.000 0.216 59 A C 2.569 180.126 177.584 -0.045 0.000 1.181 59 A CA 1.257 53.316 52.037 0.037 0.000 0.620 59 A CB -0.777 18.259 19.000 0.060 0.000 0.819 59 A HN 0.422 nan 8.150 nan 0.000 0.442 60 L N -0.047 121.154 121.223 -0.036 0.000 2.046 60 L HA -0.099 4.242 4.340 0.001 0.000 0.208 60 L C 2.355 179.169 176.870 -0.095 0.000 1.077 60 L CA 1.832 56.642 54.840 -0.051 0.000 0.747 60 L CB -0.463 41.581 42.059 -0.024 0.000 0.896 60 L HN 0.149 nan 8.230 nan 0.000 0.432 61 V N 0.315 120.161 119.914 -0.114 0.000 2.295 61 V HA -0.298 3.823 4.120 0.001 0.000 0.246 61 V C 2.385 178.302 176.094 -0.295 0.000 1.049 61 V CA 2.127 64.325 62.300 -0.171 0.000 1.024 61 V CB -0.927 30.817 31.823 -0.133 0.000 0.648 61 V HN 0.544 nan 8.190 nan 0.000 0.447 62 N N -0.071 118.451 118.700 -0.297 0.000 2.149 62 N HA -0.249 4.492 4.740 0.001 0.000 0.188 62 N C 1.966 177.354 175.510 -0.203 0.000 1.019 62 N CA 1.720 54.611 53.050 -0.266 0.000 0.857 62 N CB -0.122 38.203 38.487 -0.269 0.000 0.997 62 N HN 0.514 nan 8.380 nan 0.000 0.426 63 Q N 1.336 121.037 119.800 -0.164 0.000 2.046 63 Q HA 0.019 4.360 4.340 0.001 0.000 0.200 63 Q C 2.162 178.069 176.000 -0.156 0.000 0.975 63 Q CA 1.117 56.845 55.803 -0.124 0.000 0.836 63 Q CB -0.275 28.413 28.738 -0.083 0.000 0.896 63 Q HN 0.327 nan 8.270 nan 0.000 0.428 64 L N -0.357 120.741 121.223 -0.208 0.000 2.017 64 L HA -0.151 4.190 4.340 0.001 0.000 0.208 64 L C 2.386 179.017 176.870 -0.400 0.000 1.073 64 L CA 1.136 55.821 54.840 -0.258 0.000 0.745 64 L CB -0.460 41.453 42.059 -0.243 0.000 0.894 64 L HN 0.282 nan 8.230 nan 0.000 0.432 65 I N -0.325 119.900 120.570 -0.576 0.000 2.252 65 I HA -0.166 4.005 4.170 0.001 0.000 0.245 65 I C 2.649 178.621 176.117 -0.242 0.000 1.102 65 I CA 1.272 62.278 61.300 -0.490 0.000 1.385 65 I CB -0.887 36.810 38.000 -0.505 0.000 1.064 65 I HN 0.273 nan 8.210 nan 0.000 0.414 66 G N 0.634 109.314 108.800 -0.199 0.000 2.440 66 G HA2 -0.251 3.710 3.960 0.001 0.000 0.218 66 G HA3 -0.251 3.710 3.960 0.001 0.000 0.218 66 G C 1.240 176.084 174.900 -0.092 0.000 1.154 66 G CA 1.022 46.049 45.100 -0.122 0.000 0.767 66 G HN 0.279 nan 8.290 nan 0.000 0.552 67 D N -0.255 120.087 120.400 -0.097 0.000 2.149 67 D HA -0.033 4.608 4.640 0.001 0.000 0.201 67 D C 2.319 178.590 176.300 -0.049 0.000 0.972 67 D CA 0.379 54.342 54.000 -0.063 0.000 0.835 67 D CB -0.135 40.632 40.800 -0.055 0.000 0.966 67 D HN 0.269 nan 8.370 nan 0.000 0.476 68 L N 0.602 121.786 121.223 -0.064 0.000 2.209 68 L HA 0.025 4.365 4.340 0.001 0.000 0.207 68 L C -0.106 176.750 176.870 -0.023 0.000 1.094 68 L CA 0.770 55.592 54.840 -0.030 0.000 0.790 68 L CB -0.206 41.843 42.059 -0.016 0.000 0.932 68 L HN -0.092 nan 8.230 nan 0.000 0.447 69 Q N 0.385 120.160 119.800 -0.042 0.000 2.434 69 Q HA -0.156 4.185 4.340 0.001 0.000 0.366 69 Q C -2.111 173.887 176.000 -0.003 0.000 1.398 69 Q CA 0.509 56.297 55.803 -0.026 0.000 1.074 69 Q CB -1.797 26.931 28.738 -0.016 0.000 1.236 69 Q HN 0.355 nan 8.270 nan 0.000 0.329 70 P HA 0.121 nan 4.420 nan 0.000 0.277 70 P C 0.549 177.873 177.300 0.039 0.000 1.240 70 P CA -0.298 62.822 63.100 0.034 0.000 0.798 70 P CB 0.711 32.450 31.700 0.066 0.000 0.979 71 D N 0.203 120.628 120.400 0.042 0.000 2.183 71 D HA 0.045 4.686 4.640 0.001 0.000 0.203 71 D C 0.533 176.865 176.300 0.054 0.000 0.969 71 D CA 1.248 55.274 54.000 0.042 0.000 0.842 71 D CB 0.371 41.193 40.800 0.036 0.000 0.957 71 D HN 0.443 nan 8.370 nan 0.000 0.484 72 A N 0.324 123.178 122.820 0.056 0.000 2.549 72 A HA 0.519 4.840 4.320 0.001 0.000 0.297 72 A C -0.949 176.659 177.584 0.040 0.000 1.061 72 A CA -0.570 51.498 52.037 0.051 0.000 0.690 72 A CB 2.062 21.084 19.000 0.037 0.000 1.287 72 A HN -0.090 nan 8.150 nan 0.000 0.402 73 V N 1.495 121.388 119.914 -0.035 0.000 2.483 73 V HA 0.522 4.643 4.120 0.001 0.000 0.295 73 V C -0.454 175.445 176.094 -0.326 0.000 1.035 73 V CA -0.478 61.734 62.300 -0.147 0.000 0.896 73 V CB 1.628 33.311 31.823 -0.233 0.000 0.986 73 V HN 0.656 nan 8.190 nan 0.000 0.447 74 V N 4.324 124.141 119.914 -0.163 0.000 2.350 74 V HA 0.320 4.440 4.120 0.001 0.000 0.285 74 V C -0.628 175.491 176.094 0.042 0.000 1.014 74 V CA -0.588 61.691 62.300 -0.035 0.000 0.831 74 V CB 1.172 33.036 31.823 0.069 0.000 1.000 74 V HN 0.922 nan 8.190 nan 0.000 0.433 75 H N 3.625 122.697 119.070 0.003 0.000 2.700 75 H HA 0.399 4.955 4.556 0.001 0.000 0.269 75 H C 0.910 176.462 175.328 0.373 0.000 1.222 75 H CA 0.119 56.247 56.048 0.132 0.000 1.254 75 H CB 1.343 31.210 29.762 0.175 0.000 1.413 75 H HN 0.666 nan 8.280 nan 0.000 0.507 76 T N 1.003 115.593 114.554 0.059 0.000 3.001 76 T HA 0.387 4.738 4.350 0.001 0.000 0.251 76 T C 0.957 175.601 174.700 -0.093 0.000 1.040 76 T CA 0.163 62.222 62.100 -0.068 0.000 0.985 76 T CB -0.070 68.650 68.868 -0.246 0.000 1.011 76 T HN 0.557 nan 8.240 nan 0.000 0.509 77 A N 1.259 124.055 122.820 -0.040 0.000 2.520 77 A HA 0.696 5.016 4.320 0.001 0.000 0.245 77 A C 0.458 178.093 177.584 0.084 0.000 1.072 77 A CA 0.031 52.101 52.037 0.054 0.000 0.761 77 A CB -0.529 18.552 19.000 0.134 0.000 1.004 77 A HN 1.224 nan 8.150 nan 0.000 0.499 78 A N 2.074 124.992 122.820 0.163 0.000 2.566 78 A HA 0.648 4.969 4.320 0.001 0.000 0.297 78 A C -0.225 177.546 177.584 0.311 0.000 1.059 78 A CA 0.097 52.288 52.037 0.257 0.000 0.691 78 A CB 0.996 20.179 19.000 0.306 0.000 1.282 78 A HN 1.598 nan 8.150 nan 0.000 0.401 79 S N 0.479 116.340 115.700 0.268 0.000 2.554 79 S HA 0.702 5.172 4.470 0.001 0.000 0.278 79 S C 0.053 174.840 174.600 0.312 0.000 1.242 79 S CA 0.473 58.776 58.200 0.172 0.000 1.051 79 S CB 0.363 63.636 63.200 0.122 0.000 0.986 79 S HN 1.696 nan 8.310 nan 0.000 0.502 80 Y N 1.312 121.655 120.300 0.072 0.000 2.664 80 Y HA 0.331 4.882 4.550 0.002 0.000 0.312 80 Y C 1.550 177.410 175.900 -0.067 0.000 0.914 80 Y CA 0.166 58.241 58.100 -0.041 0.000 0.967 80 Y CB -0.729 37.495 38.460 -0.394 0.000 1.431 80 Y HN 0.502 nan 8.280 nan 0.000 0.578 81 K N 0.964 121.094 120.400 -0.449 0.000 2.280 81 K HA -0.004 4.317 4.320 0.001 0.000 0.202 81 K C 0.104 176.671 176.600 -0.055 0.000 1.047 81 K CA 1.752 57.870 56.287 -0.281 0.000 0.942 81 K CB -0.453 31.823 32.500 -0.373 0.000 0.739 81 K HN 0.505 nan 8.250 nan 0.000 0.457 82 D N -1.042 119.352 120.400 -0.009 0.000 2.469 82 D HA 0.255 4.896 4.640 0.001 0.000 0.251 82 D C -2.204 174.168 176.300 0.120 0.000 1.173 82 D CA -2.524 51.504 54.000 0.047 0.000 0.882 82 D CB 2.043 42.864 40.800 0.035 0.000 1.129 82 D HN -0.066 nan 8.370 nan 0.000 0.549 83 P HA -0.011 nan 4.420 nan 0.000 0.226 83 P C 0.209 177.710 177.300 0.335 0.000 1.153 83 P CA 0.615 63.847 63.100 0.221 0.000 0.777 83 P CB 0.551 32.353 31.700 0.171 0.000 0.794 84 D N -0.842 119.680 120.400 0.202 0.000 2.350 84 D HA -0.037 4.604 4.640 0.001 0.000 0.213 84 D C 0.427 176.741 176.300 0.024 0.000 1.031 84 D CA 0.578 54.623 54.000 0.076 0.000 0.861 84 D CB -0.337 40.446 40.800 -0.029 0.000 0.926 84 D HN 0.118 nan 8.370 nan 0.000 0.520 85 D N 0.196 120.706 120.400 0.183 0.000 2.713 85 D HA -0.029 4.611 4.640 0.001 0.000 0.229 85 D C 0.585 177.106 176.300 0.367 0.000 1.136 85 D CA -0.478 53.638 54.000 0.193 0.000 1.010 85 D CB -0.235 40.654 40.800 0.149 0.000 1.084 85 D HN 0.004 nan 8.370 nan 0.000 0.495 86 W N 0.824 122.196 121.300 0.120 0.000 2.465 86 W HA -0.102 4.559 4.660 0.001 0.000 0.268 86 W C 1.719 178.313 176.519 0.124 0.000 1.242 86 W CA -0.041 57.372 57.345 0.113 0.000 1.248 86 W CB -1.382 28.136 29.460 0.098 0.000 1.118 86 W HN 0.415 nan 8.180 nan 0.000 0.587 87 Y N 1.953 122.400 120.300 0.245 0.000 2.114 87 Y HA -0.270 4.281 4.550 0.001 0.000 0.284 87 Y C 2.241 178.219 175.900 0.131 0.000 1.143 87 Y CA 2.248 60.440 58.100 0.154 0.000 1.135 87 Y CB -0.686 37.829 38.460 0.092 0.000 0.980 87 Y HN -0.195 nan 8.280 nan 0.000 0.499 88 N N 0.256 119.090 118.700 0.222 0.000 2.270 88 N HA -0.141 4.600 4.740 0.001 0.000 0.181 88 N C 1.238 176.794 175.510 0.076 0.000 1.016 88 N CA 1.351 54.466 53.050 0.108 0.000 0.870 88 N CB -0.364 38.222 38.487 0.164 0.000 0.979 88 N HN 0.445 nan 8.380 nan 0.000 0.431 89 D N 0.172 120.655 120.400 0.138 0.000 2.106 89 D HA -0.133 4.508 4.640 0.001 0.000 0.191 89 D C 2.095 178.447 176.300 0.085 0.000 0.997 89 D CA 1.850 55.937 54.000 0.145 0.000 0.834 89 D CB -0.542 40.370 40.800 0.185 0.000 0.956 89 D HN 0.422 nan 8.370 nan 0.000 0.448 90 T N -0.967 113.613 114.554 0.044 0.000 2.851 90 T HA -0.080 4.270 4.350 0.001 0.000 0.262 90 T C 2.042 176.711 174.700 -0.052 0.000 1.043 90 T CA 0.485 62.586 62.100 0.001 0.000 1.140 90 T CB -0.593 68.275 68.868 -0.001 0.000 0.872 90 T HN 0.039 nan 8.240 nan 0.000 0.446 91 L N 1.734 122.866 121.223 -0.151 0.000 2.017 91 L HA -0.018 4.323 4.340 0.001 0.000 0.208 91 L C 2.601 179.440 176.870 -0.050 0.000 1.073 91 L CA 1.998 56.731 54.840 -0.177 0.000 0.745 91 L CB -1.181 40.652 42.059 -0.378 0.000 0.894 91 L HN 0.272 nan 8.230 nan 0.000 0.432 92 T N -0.281 114.274 114.554 0.002 0.000 2.732 92 T HA -0.067 4.283 4.350 0.001 0.000 0.261 92 T C 1.642 176.407 174.700 0.109 0.000 1.040 92 T CA 1.484 63.624 62.100 0.068 0.000 1.145 92 T CB -0.210 68.716 68.868 0.097 0.000 0.866 92 T HN 0.338 nan 8.240 nan 0.000 0.427 93 N N 0.389 119.159 118.700 0.116 0.000 2.250 93 N HA 0.032 4.772 4.740 0.001 0.000 0.181 93 N C 1.907 177.484 175.510 0.112 0.000 1.017 93 N CA 0.661 53.805 53.050 0.156 0.000 0.866 93 N CB -0.516 38.067 38.487 0.159 0.000 0.985 93 N HN 0.404 nan 8.380 nan 0.000 0.429 94 C N -0.416 118.917 119.300 0.054 0.000 2.684 94 C HA 0.199 4.660 4.460 0.001 0.000 0.283 94 C C 2.813 177.768 174.990 -0.059 0.000 1.346 94 C CA -0.175 58.857 59.018 0.024 0.000 1.707 94 C CB -0.724 27.038 27.740 0.037 0.000 2.137 94 C HN 0.131 nan 8.230 nan 0.000 0.544 95 V N 1.838 121.721 119.914 -0.053 0.000 2.244 95 V HA -0.061 4.060 4.120 0.001 0.000 0.244 95 V C 2.697 178.758 176.094 -0.054 0.000 1.042 95 V CA 2.589 64.845 62.300 -0.073 0.000 1.006 95 V CB -1.675 30.115 31.823 -0.056 0.000 0.641 95 V HN 0.679 nan 8.190 nan 0.000 0.446 96 G N 0.020 108.815 108.800 -0.008 0.000 2.459 96 G HA2 -0.180 3.781 3.960 0.001 0.000 0.217 96 G HA3 -0.180 3.781 3.960 0.001 0.000 0.217 96 G C 1.659 176.563 174.900 0.008 0.000 1.183 96 G CA 1.048 46.163 45.100 0.024 0.000 0.776 96 G HN 0.598 nan 8.290 nan 0.000 0.552 97 G N 0.874 109.705 108.800 0.051 0.000 2.446 97 G HA2 -0.233 3.728 3.960 0.001 0.000 0.217 97 G HA3 -0.233 3.728 3.960 0.001 0.000 0.217 97 G C 2.261 177.073 174.900 -0.148 0.000 1.168 97 G CA 2.201 47.332 45.100 0.051 0.000 0.771 97 G HN 0.786 nan 8.290 nan 0.000 0.551 98 S N 0.421 115.974 115.700 -0.245 0.000 2.406 98 S HA -0.081 4.390 4.470 0.001 0.000 0.228 98 S C 1.926 176.357 174.600 -0.282 0.000 1.020 98 S CA 1.338 59.269 58.200 -0.449 0.000 0.965 98 S CB -0.633 61.986 63.200 -0.969 0.000 0.798 98 S HN 0.586 nan 8.310 nan 0.000 0.488 99 N N 1.054 119.651 118.700 -0.172 0.000 2.036 99 N HA -0.112 4.629 4.740 0.001 0.000 0.195 99 N C 1.608 177.034 175.510 -0.140 0.000 1.037 99 N CA 1.674 54.655 53.050 -0.114 0.000 0.855 99 N CB -0.351 38.094 38.487 -0.071 0.000 1.033 99 N HN 0.258 nan 8.380 nan 0.000 0.423 100 V N 0.568 120.405 119.914 -0.128 0.000 2.379 100 V HA -0.136 3.985 4.120 0.001 0.000 0.245 100 V C 2.203 178.302 176.094 0.008 0.000 1.044 100 V CA 1.104 63.363 62.300 -0.068 0.000 1.036 100 V CB -0.224 31.486 31.823 -0.188 0.000 0.664 100 V HN 0.147 nan 8.190 nan 0.000 0.453 101 V N -0.414 119.425 119.914 -0.124 0.000 2.307 101 V HA -0.315 3.805 4.120 0.001 0.000 0.245 101 V C 2.395 178.395 176.094 -0.156 0.000 1.045 101 V CA 2.345 64.495 62.300 -0.249 0.000 1.024 101 V CB -0.571 31.013 31.823 -0.399 0.000 0.651 101 V HN 0.564 nan 8.190 nan 0.000 0.449 102 Q N -0.469 119.251 119.800 -0.133 0.000 2.079 102 Q HA -0.170 4.170 4.340 0.001 0.000 0.200 102 Q C 2.279 178.234 176.000 -0.074 0.000 0.974 102 Q CA 1.689 57.438 55.803 -0.089 0.000 0.840 102 Q CB -0.253 28.447 28.738 -0.063 0.000 0.898 102 Q HN 0.649 nan 8.270 nan 0.000 0.430 103 A N 0.561 123.323 122.820 -0.096 0.000 1.933 103 A HA -0.136 4.184 4.320 0.001 0.000 0.218 103 A C 2.203 179.750 177.584 -0.062 0.000 1.175 103 A CA 1.618 53.587 52.037 -0.114 0.000 0.628 103 A CB -0.790 18.098 19.000 -0.186 0.000 0.814 103 A HN 0.521 nan 8.150 nan 0.000 0.444 104 A N -0.100 122.727 122.820 0.011 0.000 1.898 104 A HA -0.113 4.208 4.320 0.001 0.000 0.216 104 A C 2.065 179.675 177.584 0.043 0.000 1.181 104 A CA 2.272 54.362 52.037 0.088 0.000 0.620 104 A CB -0.400 18.797 19.000 0.328 0.000 0.819 104 A HN 0.442 nan 8.150 nan 0.000 0.442 105 K N 0.261 120.658 120.400 -0.003 0.000 2.032 105 K HA -0.144 4.177 4.320 0.001 0.000 0.209 105 K C 2.128 178.712 176.600 -0.027 0.000 1.048 105 K CA 2.665 58.934 56.287 -0.030 0.000 0.927 105 K CB -0.671 31.786 32.500 -0.072 0.000 0.712 105 K HN 0.336 nan 8.250 nan 0.000 0.441 106 K N 0.833 121.212 120.400 -0.035 0.000 2.211 106 K HA -0.019 4.301 4.320 0.001 0.000 0.203 106 K C 1.537 178.119 176.600 -0.030 0.000 1.050 106 K CA 1.737 58.005 56.287 -0.033 0.000 0.945 106 K CB -0.727 31.751 32.500 -0.037 0.000 0.732 106 K HN 0.393 nan 8.250 nan 0.000 0.451 107 N N 1.072 119.754 118.700 -0.030 0.000 2.251 107 N HA -0.009 4.732 4.740 0.001 0.000 0.217 107 N C -0.728 174.777 175.510 -0.008 0.000 1.124 107 N CA 0.014 53.047 53.050 -0.028 0.000 0.843 107 N CB 0.423 38.881 38.487 -0.049 0.000 1.024 107 N HN 0.412 nan 8.380 nan 0.000 0.501 108 N N 0.431 119.131 118.700 0.000 0.000 2.727 108 N HA -0.151 4.589 4.740 0.001 0.000 0.249 108 N C -0.535 174.993 175.510 0.030 0.000 1.048 108 N CA 0.345 53.402 53.050 0.012 0.000 0.714 108 N CB -1.481 37.009 38.487 0.005 0.000 0.959 108 N HN 0.016 nan 8.380 nan 0.000 0.544 109 V N 0.234 120.178 119.914 0.050 0.000 2.540 109 V HA 0.060 4.181 4.120 0.001 0.000 0.297 109 V C 2.117 178.268 176.094 0.094 0.000 1.024 109 V CA 0.996 63.343 62.300 0.079 0.000 1.105 109 V CB 1.140 33.037 31.823 0.123 0.000 0.938 109 V HN 0.523 nan 8.190 nan 0.000 0.482 110 G N 5.801 114.648 108.800 0.079 0.000 2.402 110 G HA2 -0.064 3.897 3.960 0.001 0.000 0.216 110 G HA3 -0.064 3.897 3.960 0.001 0.000 0.216 110 G C 0.734 175.697 174.900 0.106 0.000 1.162 110 G CA 0.288 45.435 45.100 0.078 0.000 0.777 110 G HN 0.524 nan 8.290 nan 0.000 0.539 111 R N -1.131 119.441 120.500 0.120 0.000 2.628 111 R HA 0.497 4.838 4.340 0.001 0.000 0.288 111 R C -2.157 174.267 176.300 0.207 0.000 0.980 111 R CA -0.804 55.381 56.100 0.141 0.000 0.891 111 R CB 1.736 32.082 30.300 0.076 0.000 1.188 111 R HN 0.125 nan 8.270 nan 0.000 0.450 112 F N 1.983 121.999 119.950 0.111 0.000 2.518 112 F HA 0.434 4.961 4.527 0.001 0.000 0.323 112 F C -0.819 175.062 175.800 0.135 0.000 1.129 112 F CA -0.786 57.296 58.000 0.136 0.000 0.920 112 F CB 1.631 40.716 39.000 0.143 0.000 1.160 112 F HN 0.115 nan 8.300 nan 0.000 0.440 113 V N 7.172 127.097 119.914 0.019 0.000 2.378 113 V HA 0.295 4.415 4.120 0.001 0.000 0.288 113 V C -1.039 175.048 176.094 -0.012 0.000 1.016 113 V CA -0.833 61.456 62.300 -0.018 0.000 0.840 113 V CB 0.965 32.742 31.823 -0.077 0.000 0.994 113 V HN 0.658 nan 8.190 nan 0.000 0.431 114 Y N 5.323 125.535 120.300 -0.147 0.000 2.528 114 Y HA 0.789 5.340 4.550 0.001 0.000 0.335 114 Y C -1.159 174.418 175.900 -0.539 0.000 1.093 114 Y CA -2.106 55.947 58.100 -0.077 0.000 1.134 114 Y CB 1.891 40.475 38.460 0.207 0.000 1.253 114 Y HN 0.488 nan 8.280 nan 0.000 0.478 115 F N 3.295 122.906 119.950 -0.564 0.000 2.518 115 F HA 0.486 5.014 4.527 0.001 0.000 0.323 115 F C -0.555 174.754 175.800 -0.820 0.000 1.129 115 F CA -0.669 57.063 58.000 -0.448 0.000 0.920 115 F CB 1.990 40.849 39.000 -0.235 0.000 1.160 115 F HN 0.394 nan 8.300 nan 0.000 0.440 116 Q N 1.422 121.028 119.800 -0.323 0.000 2.389 116 Q HA 0.448 4.788 4.340 0.001 0.000 0.277 116 Q C -0.779 175.152 176.000 -0.114 0.000 1.082 116 Q CA -0.663 54.957 55.803 -0.305 0.000 0.810 116 Q CB 2.280 30.891 28.738 -0.212 0.000 1.374 116 Q HN 0.613 nan 8.270 nan 0.000 0.422 117 T N 1.501 115.962 114.554 -0.154 0.000 2.897 117 T HA 0.540 4.891 4.350 0.001 0.000 0.294 117 T C 0.898 175.533 174.700 -0.110 0.000 1.004 117 T CA 0.288 62.334 62.100 -0.090 0.000 1.106 117 T CB 0.683 69.478 68.868 -0.121 0.000 0.949 117 T HN 0.735 nan 8.240 nan 0.000 0.520 118 A N 4.518 127.309 122.820 -0.048 0.000 2.131 118 A HA 0.054 4.375 4.320 0.001 0.000 0.220 118 A C 2.171 179.714 177.584 -0.069 0.000 1.158 118 A CA 1.093 53.104 52.037 -0.044 0.000 0.665 118 A CB -0.718 18.292 19.000 0.017 0.000 0.795 118 A HN 0.888 nan 8.150 nan 0.000 0.460 119 L N 0.125 121.310 121.223 -0.063 0.000 2.549 119 L HA -0.214 4.127 4.340 0.001 0.000 0.229 119 L C 2.648 179.462 176.870 -0.095 0.000 1.158 119 L CA 0.776 55.590 54.840 -0.043 0.000 0.842 119 L CB -0.832 41.223 42.059 -0.006 0.000 0.952 119 L HN 0.791 nan 8.230 nan 0.000 0.452 120 C N -1.972 117.206 119.300 -0.204 0.000 2.410 120 C HA -0.206 4.255 4.460 0.001 0.000 0.281 120 C C 2.360 177.248 174.990 -0.171 0.000 1.318 120 C CA 0.084 58.957 59.018 -0.241 0.000 1.776 120 C CB -1.486 26.041 27.740 -0.354 0.000 1.942 120 C HN 0.466 nan 8.230 nan 0.000 0.508 121 Y N 2.701 122.986 120.300 -0.026 0.000 2.544 121 Y HA 0.400 4.951 4.550 0.001 0.000 0.286 121 Y C 1.875 177.764 175.900 -0.019 0.000 1.141 121 Y CA 0.666 58.738 58.100 -0.047 0.000 1.299 121 Y CB -1.016 37.284 38.460 -0.268 0.000 1.030 121 Y HN 0.765 nan 8.280 nan 0.000 0.543 122 G N -0.400 108.458 108.800 0.097 0.000 2.610 122 G HA2 -0.131 3.829 3.960 0.001 0.000 0.304 122 G HA3 -0.131 3.829 3.960 0.001 0.000 0.304 122 G C 0.067 174.997 174.900 0.051 0.000 1.309 122 G CA -0.338 44.805 45.100 0.072 0.000 0.906 122 G HN 0.463 nan 8.290 nan 0.000 0.521 123 V N -4.580 115.362 119.914 0.047 0.000 3.427 123 V HA 0.831 4.952 4.120 0.001 0.000 0.305 123 V C 0.949 177.064 176.094 0.034 0.000 1.412 123 V CA 1.505 63.825 62.300 0.034 0.000 1.086 123 V CB -0.217 31.625 31.823 0.032 0.000 0.964 123 V HN 2.045 nan 8.190 nan 0.000 0.439 124 K N 1.684 122.113 120.400 0.050 0.000 3.098 124 K HA 0.636 4.957 4.320 0.001 0.000 0.170 124 K C -2.783 173.866 176.600 0.082 0.000 1.106 124 K CA -0.822 55.496 56.287 0.052 0.000 0.864 124 K CB -0.147 32.382 32.500 0.048 0.000 1.047 124 K HN 0.503 nan 8.250 nan 0.000 0.609 125 P HA 0.407 nan 4.420 nan 0.000 0.279 125 P C -0.007 177.370 177.300 0.129 0.000 1.318 125 P CA -0.221 62.957 63.100 0.130 0.000 0.819 125 P CB 0.550 32.199 31.700 -0.085 0.000 0.927 126 I N 3.263 123.928 120.570 0.158 0.000 2.294 126 I HA 0.488 4.659 4.170 0.001 0.000 0.295 126 I C 0.260 176.433 176.117 0.092 0.000 1.098 126 I CA -0.148 61.199 61.300 0.079 0.000 1.277 126 I CB -0.598 37.423 38.000 0.035 0.000 1.434 126 I HN 0.522 nan 8.210 nan 0.000 0.498 127 Q N 3.886 123.732 119.800 0.077 0.000 3.534 127 Q HA 0.129 4.470 4.340 0.001 0.000 0.139 127 Q C -1.558 174.459 176.000 0.028 0.000 0.951 127 Q CA -0.279 55.566 55.803 0.070 0.000 1.317 127 Q CB 0.369 29.213 28.738 0.177 0.000 1.398 127 Q HN 0.966 nan 8.270 nan 0.000 0.621 128 Q N 4.628 124.431 119.800 0.005 0.000 2.294 128 Q HA 0.510 4.851 4.340 0.001 0.000 0.264 128 Q C -2.392 173.599 176.000 -0.014 0.000 0.992 128 Q CA -1.478 54.316 55.803 -0.016 0.000 0.747 128 Q CB 1.652 30.382 28.738 -0.013 0.000 1.262 128 Q HN 0.445 nan 8.270 nan 0.000 0.452 129 P HA 0.160 nan 4.420 nan 0.000 0.273 129 P C -0.888 176.382 177.300 -0.051 0.000 1.250 129 P CA -0.580 62.492 63.100 -0.046 0.000 0.793 129 P CB 0.562 32.239 31.700 -0.038 0.000 1.011 130 V N 0.231 120.071 119.914 -0.123 0.000 2.555 130 V HA 0.483 4.603 4.120 0.001 0.000 0.286 130 V C 1.083 177.145 176.094 -0.053 0.000 1.044 130 V CA -0.064 62.115 62.300 -0.201 0.000 1.026 130 V CB -0.087 31.445 31.823 -0.485 0.000 0.981 130 V HN 0.760 nan 8.190 nan 0.000 0.480 131 R N 3.519 124.019 120.500 0.001 0.000 2.691 131 R HA 0.624 4.965 4.340 0.001 0.000 0.259 131 R C 0.601 176.959 176.300 0.097 0.000 1.048 131 R CA -0.673 55.487 56.100 0.102 0.000 1.086 131 R CB 0.131 30.460 30.300 0.048 0.000 1.166 131 R HN 0.548 nan 8.270 nan 0.000 0.526 132 L N 1.471 122.710 121.223 0.027 0.000 2.265 132 L HA -0.102 4.238 4.340 0.001 0.000 0.215 132 L C 1.634 178.568 176.870 0.107 0.000 1.117 132 L CA 2.204 57.046 54.840 0.003 0.000 0.782 132 L CB -0.535 41.440 42.059 -0.140 0.000 0.914 132 L HN 0.984 nan 8.230 nan 0.000 0.441 133 D N -2.709 117.731 120.400 0.068 0.000 2.339 133 D HA -0.135 4.506 4.640 0.001 0.000 0.217 133 D C 0.958 177.308 176.300 0.083 0.000 1.050 133 D CA -0.302 53.738 54.000 0.066 0.000 0.856 133 D CB -0.344 40.469 40.800 0.021 0.000 0.922 133 D HN 0.279 nan 8.370 nan 0.000 0.518 134 H N 2.957 122.009 119.070 -0.029 0.000 3.064 134 H HA 0.041 4.597 4.556 0.001 0.000 0.329 134 H C -1.896 173.495 175.328 0.104 0.000 1.020 134 H CA -0.519 55.490 56.048 -0.064 0.000 1.402 134 H CB 0.753 30.288 29.762 -0.378 0.000 1.379 134 H HN 0.047 nan 8.280 nan 0.000 0.594 135 P HA 0.074 nan 4.420 nan 0.000 0.269 135 P C -0.418 177.094 177.300 0.354 0.000 1.209 135 P CA 0.139 63.312 63.100 0.122 0.000 0.776 135 P CB 0.762 32.436 31.700 -0.043 0.000 0.876 136 R N 2.459 123.091 120.500 0.220 0.000 2.308 136 R HA 0.319 4.660 4.340 0.001 0.000 0.305 136 R C 0.310 176.677 176.300 0.113 0.000 1.053 136 R CA -0.221 55.981 56.100 0.171 0.000 0.957 136 R CB 0.442 30.785 30.300 0.071 0.000 1.022 136 R HN 0.449 nan 8.270 nan 0.000 0.461 137 N N 3.998 122.760 118.700 0.103 0.000 2.687 137 N HA 0.091 4.832 4.740 0.001 0.000 0.275 137 N C -2.267 173.255 175.510 0.020 0.000 1.789 137 N CA -0.940 52.148 53.050 0.063 0.000 0.806 137 N CB 1.717 40.261 38.487 0.095 0.000 1.256 137 N HN 0.409 nan 8.380 nan 0.000 0.500 138 P HA 0.000 nan 4.420 nan 0.000 0.237 138 P C 0.626 177.894 177.300 -0.054 0.000 1.178 138 P CA 0.467 63.536 63.100 -0.052 0.000 0.766 138 P CB 0.272 31.929 31.700 -0.073 0.000 0.876 139 A N 1.485 124.281 122.820 -0.040 0.000 2.916 139 A HA 0.062 4.383 4.320 0.001 0.000 0.254 139 A C 1.315 178.876 177.584 -0.038 0.000 1.544 139 A CA -0.334 51.670 52.037 -0.055 0.000 1.224 139 A CB -1.503 17.469 19.000 -0.046 0.000 1.012 139 A HN 0.333 nan 8.150 nan 0.000 0.636 140 N N -0.711 117.972 118.700 -0.029 0.000 2.227 140 N HA 0.033 4.774 4.740 0.001 0.000 0.196 140 N C -0.069 175.446 175.510 0.009 0.000 1.142 140 N CA 0.728 53.778 53.050 -0.001 0.000 0.887 140 N CB 0.472 38.969 38.487 0.017 0.000 1.022 140 N HN 0.466 nan 8.380 nan 0.000 0.500 141 S N -1.504 114.185 115.700 -0.018 0.000 2.597 141 S HA 0.207 4.677 4.470 0.001 0.000 0.274 141 S C 0.312 174.871 174.600 -0.068 0.000 1.132 141 S CA -0.463 57.742 58.200 0.008 0.000 0.835 141 S CB 1.498 64.760 63.200 0.103 0.000 1.092 141 S HN -0.061 nan 8.310 nan 0.000 0.457 142 S N 0.160 115.795 115.700 -0.108 0.000 2.359 142 S HA -0.185 4.286 4.470 0.001 0.000 0.224 142 S C 1.609 176.217 174.600 0.013 0.000 1.035 142 S CA 2.032 60.113 58.200 -0.198 0.000 1.018 142 S CB -0.935 62.170 63.200 -0.158 0.000 0.876 142 S HN 0.820 nan 8.310 nan 0.000 0.448 143 Y N 2.253 122.555 120.300 0.004 0.000 2.081 143 Y HA -0.165 4.386 4.550 0.001 0.000 0.280 143 Y C 2.460 178.369 175.900 0.016 0.000 1.163 143 Y CA 1.544 59.674 58.100 0.050 0.000 1.135 143 Y CB -1.248 37.262 38.460 0.084 0.000 0.970 143 Y HN 0.294 nan 8.280 nan 0.000 0.498 144 A N 0.230 122.972 122.820 -0.131 0.000 1.902 144 A HA -0.153 4.168 4.320 0.001 0.000 0.217 144 A C 2.388 179.867 177.584 -0.175 0.000 1.181 144 A CA 1.972 53.868 52.037 -0.235 0.000 0.623 144 A CB -1.158 17.778 19.000 -0.107 0.000 0.818 144 A HN 0.573 nan 8.150 nan 0.000 0.443 145 I N 0.639 121.132 120.570 -0.127 0.000 2.179 145 I HA -0.264 3.907 4.170 0.001 0.000 0.242 145 I C 2.933 178.998 176.117 -0.086 0.000 1.088 145 I CA 1.734 62.965 61.300 -0.116 0.000 1.357 145 I CB -0.303 37.603 38.000 -0.156 0.000 1.051 145 I HN 0.508 nan 8.210 nan 0.000 0.409 146 S N 0.448 116.107 115.700 -0.068 0.000 2.387 146 S HA -0.101 4.369 4.470 0.001 0.000 0.226 146 S C 2.020 176.629 174.600 0.015 0.000 1.026 146 S CA 0.555 58.748 58.200 -0.010 0.000 0.972 146 S CB -0.251 62.967 63.200 0.030 0.000 0.814 146 S HN 0.248 nan 8.310 nan 0.000 0.477 147 K N 1.699 122.070 120.400 -0.049 0.000 2.097 147 K HA 0.110 4.431 4.320 0.001 0.000 0.206 147 K C 2.417 179.048 176.600 0.052 0.000 1.049 147 K CA 1.326 57.606 56.287 -0.012 0.000 0.933 147 K CB -0.740 31.594 32.500 -0.276 0.000 0.717 147 K HN 0.464 nan 8.250 nan 0.000 0.442 148 S N 0.893 116.572 115.700 -0.036 0.000 2.395 148 S HA -0.027 4.444 4.470 0.001 0.000 0.225 148 S C 2.097 176.684 174.600 -0.023 0.000 1.027 148 S CA 0.877 59.060 58.200 -0.029 0.000 0.965 148 S CB -0.071 63.083 63.200 -0.076 0.000 0.812 148 S HN 0.398 nan 8.310 nan 0.000 0.482 149 A N 2.820 125.631 122.820 -0.014 0.000 1.908 149 A HA -0.215 4.105 4.320 0.001 0.000 0.218 149 A C 1.992 179.625 177.584 0.082 0.000 1.181 149 A CA 1.956 53.998 52.037 0.008 0.000 0.627 149 A CB -0.911 18.114 19.000 0.042 0.000 0.818 149 A HN 0.478 nan 8.150 nan 0.000 0.445 150 N N -0.044 118.710 118.700 0.090 0.000 2.104 150 N HA -0.200 4.541 4.740 0.001 0.000 0.190 150 N C 1.725 177.135 175.510 -0.168 0.000 1.024 150 N CA 1.901 54.973 53.050 0.037 0.000 0.853 150 N CB -0.398 38.144 38.487 0.092 0.000 1.008 150 N HN 0.682 nan 8.380 nan 0.000 0.424 151 E N -0.211 119.920 120.200 -0.114 0.000 2.085 151 E HA -0.181 4.169 4.350 0.001 0.000 0.194 151 E C 1.027 177.504 176.600 -0.206 0.000 0.994 151 E CA 1.341 57.643 56.400 -0.163 0.000 0.801 151 E CB -0.032 29.707 29.700 0.065 0.000 0.743 151 E HN 0.357 nan 8.360 nan 0.000 0.453 152 D N -0.245 120.068 120.400 -0.145 0.000 2.106 152 D HA -0.205 4.436 4.640 0.001 0.000 0.191 152 D C 1.766 177.934 176.300 -0.219 0.000 0.997 152 D CA 1.215 55.099 54.000 -0.193 0.000 0.834 152 D CB -0.587 40.067 40.800 -0.242 0.000 0.956 152 D HN 0.306 nan 8.370 nan 0.000 0.448 153 Y N 0.998 121.203 120.300 -0.158 0.000 2.114 153 Y HA -0.153 4.398 4.550 0.002 0.000 0.282 153 Y C 2.543 178.304 175.900 -0.232 0.000 1.165 153 Y CA 0.753 58.778 58.100 -0.126 0.000 1.148 153 Y CB -0.545 37.831 38.460 -0.139 0.000 0.972 153 Y HN -0.003 nan 8.280 nan 0.000 0.504 154 L N -0.023 121.027 121.223 -0.287 0.000 2.012 154 L HA -0.256 4.084 4.340 0.001 0.000 0.210 154 L C 2.269 178.785 176.870 -0.590 0.000 1.073 154 L CA 1.763 56.244 54.840 -0.598 0.000 0.748 154 L CB -0.353 41.185 42.059 -0.867 0.000 0.891 154 L HN 0.347 nan 8.230 nan 0.000 0.431 155 E N -0.666 119.236 120.200 -0.496 0.000 2.051 155 E HA -0.300 4.051 4.350 0.001 0.000 0.192 155 E C 1.979 178.533 176.600 -0.076 0.000 0.991 155 E CA 1.620 57.846 56.400 -0.290 0.000 0.799 155 E CB -0.516 29.102 29.700 -0.137 0.000 0.748 155 E HN 0.562 nan 8.360 nan 0.000 0.449 156 Y N 2.408 122.599 120.300 -0.182 0.000 2.333 156 Y HA -0.201 4.349 4.550 0.001 0.000 0.290 156 Y C 2.521 178.370 175.900 -0.086 0.000 1.144 156 Y CA 1.466 59.492 58.100 -0.124 0.000 1.228 156 Y CB -0.312 38.049 38.460 -0.165 0.000 0.985 156 Y HN 0.024 nan 8.280 nan 0.000 0.542 157 S N -0.881 114.675 115.700 -0.241 0.000 2.419 157 S HA 0.004 4.475 4.470 0.001 0.000 0.233 157 S C 2.038 176.494 174.600 -0.240 0.000 1.016 157 S CA 1.110 59.137 58.200 -0.289 0.000 0.974 157 S CB -0.998 62.064 63.200 -0.230 0.000 0.786 157 S HN 1.001 nan 8.310 nan 0.000 0.492 158 G N 0.655 109.368 108.800 -0.145 0.000 2.176 158 G HA2 -0.232 3.729 3.960 0.001 0.000 0.253 158 G HA3 -0.232 3.729 3.960 0.001 0.000 0.253 158 G C 0.023 174.930 174.900 0.011 0.000 0.979 158 G CA 0.225 45.288 45.100 -0.062 0.000 0.641 158 G HN 0.558 nan 8.290 nan 0.000 0.530 159 L N 0.859 122.091 121.223 0.015 0.000 2.483 159 L HA 0.288 4.628 4.340 0.001 0.000 0.275 159 L C 0.648 177.655 176.870 0.228 0.000 1.220 159 L CA -0.105 54.785 54.840 0.083 0.000 0.833 159 L CB 0.426 42.484 42.059 -0.001 0.000 1.102 159 L HN 0.198 nan 8.230 nan 0.000 0.490 160 D N 2.624 123.139 120.400 0.191 0.000 2.393 160 D HA 0.272 4.912 4.640 0.001 0.000 0.232 160 D C -0.800 175.642 176.300 0.237 0.000 1.192 160 D CA -0.122 53.983 54.000 0.175 0.000 0.882 160 D CB 0.105 40.988 40.800 0.139 0.000 1.038 160 D HN 0.182 nan 8.370 nan 0.000 0.499 161 F N 1.706 121.721 119.950 0.109 0.000 2.598 161 F HA 0.777 5.305 4.527 0.001 0.000 0.327 161 F C -1.281 174.562 175.800 0.072 0.000 1.057 161 F CA -1.263 56.812 58.000 0.125 0.000 0.957 161 F CB 0.999 40.059 39.000 0.100 0.000 1.278 161 F HN -0.056 nan 8.300 nan 0.000 0.484 162 V N 1.074 121.084 119.914 0.159 0.000 2.540 162 V HA 0.502 4.623 4.120 0.001 0.000 0.302 162 V C -0.648 175.469 176.094 0.039 0.000 1.035 162 V CA -0.515 61.775 62.300 -0.018 0.000 0.873 162 V CB 1.899 33.579 31.823 -0.238 0.000 0.992 162 V HN 0.963 nan 8.190 nan 0.000 0.428 163 T N 5.482 120.108 114.554 0.120 0.000 2.770 163 T HA 0.575 4.926 4.350 0.001 0.000 0.283 163 T C -0.658 173.976 174.700 -0.110 0.000 0.988 163 T CA -0.100 62.033 62.100 0.055 0.000 0.957 163 T CB 0.402 69.451 68.868 0.300 0.000 0.930 163 T HN 0.273 nan 8.240 nan 0.000 0.443 164 F N 3.081 122.993 119.950 -0.064 0.000 2.390 164 F HA 0.405 4.932 4.527 0.001 0.000 0.361 164 F C 1.199 177.040 175.800 0.068 0.000 1.124 164 F CA -1.046 56.970 58.000 0.026 0.000 1.149 164 F CB 0.537 39.488 39.000 -0.082 0.000 1.160 164 F HN 0.210 nan 8.300 nan 0.000 0.501 165 R N 4.538 125.254 120.500 0.361 0.000 2.265 165 R HA 0.656 4.997 4.340 0.001 0.000 0.314 165 R C -1.009 175.457 176.300 0.277 0.000 1.053 165 R CA -0.488 55.774 56.100 0.269 0.000 0.931 165 R CB 0.849 31.348 30.300 0.331 0.000 1.024 165 R HN 0.590 nan 8.270 nan 0.000 0.457 166 L N 1.284 122.605 121.223 0.164 0.000 2.370 166 L HA 0.501 4.841 4.340 0.001 0.000 0.266 166 L C 0.603 177.507 176.870 0.056 0.000 1.002 166 L CA -0.512 54.413 54.840 0.141 0.000 0.818 166 L CB 2.067 44.213 42.059 0.146 0.000 1.325 166 L HN 0.693 nan 8.230 nan 0.000 0.418 167 A N 1.707 124.538 122.820 0.017 0.000 1.859 167 A HA 0.261 4.582 4.320 0.001 0.000 0.212 167 A C 0.442 178.006 177.584 -0.032 0.000 1.238 167 A CA 0.658 52.672 52.037 -0.039 0.000 0.613 167 A CB 0.116 19.047 19.000 -0.114 0.000 0.904 167 A HN 0.736 nan 8.150 nan 0.000 0.457 168 N N -0.371 118.313 118.700 -0.026 0.000 2.572 168 N HA 0.383 5.123 4.740 0.001 0.000 0.287 168 N C -1.813 173.774 175.510 0.128 0.000 1.136 168 N CA -0.164 52.906 53.050 0.033 0.000 0.900 168 N CB 2.249 40.718 38.487 -0.031 0.000 1.484 168 N HN 0.032 nan 8.380 nan 0.000 0.526 169 V N 2.060 122.030 119.914 0.092 0.000 2.398 169 V HA 0.602 4.723 4.120 0.001 0.000 0.286 169 V C 0.458 176.591 176.094 0.065 0.000 1.026 169 V CA -0.652 61.689 62.300 0.069 0.000 0.868 169 V CB 1.397 33.199 31.823 -0.035 0.000 0.982 169 V HN 0.449 nan 8.190 nan 0.000 0.443 170 V N 1.797 121.769 119.914 0.097 0.000 3.160 170 V HA 1.163 5.283 4.120 0.001 0.000 0.310 170 V C 0.046 176.179 176.094 0.064 0.000 1.181 170 V CA 0.037 62.378 62.300 0.068 0.000 1.047 170 V CB 1.517 33.389 31.823 0.081 0.000 1.068 170 V HN 1.454 nan 8.190 nan 0.000 0.441 171 G N 0.484 109.287 108.800 0.004 0.000 2.320 171 G HA2 0.342 4.302 3.960 0.001 0.000 0.274 171 G HA3 0.342 4.302 3.960 0.001 0.000 0.274 171 G C -3.500 171.262 174.900 -0.229 0.000 1.324 171 G CA -0.152 44.969 45.100 0.035 0.000 0.957 171 G HN 0.833 nan 8.290 nan 0.000 0.481 172 P HA 0.307 nan 4.420 nan 0.000 0.268 172 P C 0.285 177.094 177.300 -0.819 0.000 1.205 172 P CA 0.514 63.274 63.100 -0.567 0.000 0.771 172 P CB 0.437 32.008 31.700 -0.216 0.000 0.858 173 R N -2.014 117.463 120.500 -1.704 0.000 3.892 173 R HA -0.183 4.158 4.340 0.001 0.000 0.441 173 R C 0.298 176.305 176.300 -0.488 0.000 1.052 173 R CA 0.468 55.806 56.100 -1.271 0.000 1.190 173 R CB -2.546 27.035 30.300 -1.200 0.000 1.808 173 R HN 0.496 nan 8.270 nan 0.000 0.538 174 N N 1.298 119.813 118.700 -0.308 0.000 2.405 174 N HA 0.182 4.923 4.740 0.001 0.000 0.260 174 N C 0.839 176.452 175.510 0.171 0.000 1.152 174 N CA 0.305 53.336 53.050 -0.032 0.000 0.948 174 N CB 1.334 39.829 38.487 0.013 0.000 1.111 174 N HN 0.201 nan 8.380 nan 0.000 0.485 175 V N 0.661 120.670 119.914 0.158 0.000 3.427 175 V HA 0.402 4.523 4.120 0.001 0.000 0.305 175 V C 0.410 176.598 176.094 0.157 0.000 1.412 175 V CA -0.299 62.124 62.300 0.206 0.000 1.086 175 V CB -0.429 31.528 31.823 0.223 0.000 0.964 175 V HN 0.462 nan 8.190 nan 0.000 0.439 176 S N -0.387 115.395 115.700 0.136 0.000 2.546 176 S HA 0.824 5.295 4.470 0.001 0.000 0.274 176 S C -0.127 174.507 174.600 0.057 0.000 1.121 176 S CA 0.572 58.840 58.200 0.114 0.000 0.887 176 S CB 1.357 64.676 63.200 0.198 0.000 1.094 176 S HN 2.132 nan 8.310 nan 0.000 0.474 177 G N 3.879 112.692 108.800 0.023 0.000 2.549 177 G HA2 -0.067 3.894 3.960 0.001 0.000 0.404 177 G HA3 -0.067 3.894 3.960 0.001 0.000 0.404 177 G C -2.471 172.376 174.900 -0.089 0.000 1.292 177 G CA -0.126 44.969 45.100 -0.008 0.000 0.935 177 G HN 0.544 nan 8.290 nan 0.000 0.512 178 P HA 0.023 nan 4.420 nan 0.000 0.221 178 P C 2.132 179.128 177.300 -0.508 0.000 1.150 178 P CA 1.085 63.875 63.100 -0.517 0.000 0.800 178 P CB 0.139 31.501 31.700 -0.564 0.000 0.787 179 L N 2.172 123.303 121.223 -0.154 0.000 1.976 179 L HA -0.033 4.307 4.340 0.001 0.000 0.209 179 L C -0.737 176.197 176.870 0.107 0.000 1.071 179 L CA 2.698 57.583 54.840 0.074 0.000 0.746 179 L CB -2.520 39.635 42.059 0.159 0.000 0.890 179 L HN -0.002 nan 8.230 nan 0.000 0.432 180 P HA -0.122 nan 4.420 nan 0.000 0.221 180 P C 2.163 179.362 177.300 -0.168 0.000 1.150 180 P CA 1.531 64.394 63.100 -0.394 0.000 0.800 180 P CB 0.014 31.539 31.700 -0.291 0.000 0.787 181 I N -1.538 118.972 120.570 -0.101 0.000 2.202 181 I HA -0.218 3.953 4.170 0.001 0.000 0.242 181 I C 2.384 178.571 176.117 0.117 0.000 1.091 181 I CA 1.279 62.556 61.300 -0.038 0.000 1.368 181 I CB -0.844 37.090 38.000 -0.109 0.000 1.058 181 I HN -0.196 nan 8.210 nan 0.000 0.410 182 F N 0.714 120.724 119.950 0.101 0.000 2.091 182 F HA -0.273 4.255 4.527 0.001 0.000 0.299 182 F C 2.417 178.260 175.800 0.071 0.000 1.103 182 F CA 1.264 59.343 58.000 0.132 0.000 1.228 182 F CB -1.461 37.650 39.000 0.184 0.000 0.984 182 F HN 0.020 nan 8.300 nan 0.000 0.477 183 F N 1.111 121.133 119.950 0.120 0.000 2.095 183 F HA -0.253 4.275 4.527 0.001 0.000 0.298 183 F C 2.629 178.416 175.800 -0.021 0.000 1.104 183 F CA 2.714 60.722 58.000 0.014 0.000 1.232 183 F CB -1.020 37.885 39.000 -0.157 0.000 0.987 183 F HN 0.051 nan 8.300 nan 0.000 0.475 184 Q N 0.770 120.633 119.800 0.106 0.000 2.046 184 Q HA -0.157 4.184 4.340 0.001 0.000 0.200 184 Q C 2.324 178.305 176.000 -0.032 0.000 0.975 184 Q CA 1.906 57.734 55.803 0.043 0.000 0.836 184 Q CB -1.002 27.773 28.738 0.061 0.000 0.896 184 Q HN 0.586 nan 8.270 nan 0.000 0.428 185 R N -0.313 120.204 120.500 0.029 0.000 2.090 185 R HA 0.139 4.480 4.340 0.001 0.000 0.228 185 R C 2.530 178.822 176.300 -0.014 0.000 1.110 185 R CA 1.131 57.255 56.100 0.040 0.000 0.973 185 R CB -0.321 30.053 30.300 0.123 0.000 0.869 185 R HN 0.473 nan 8.270 nan 0.000 0.440 186 L N 0.168 121.363 121.223 -0.047 0.000 2.046 186 L HA -0.174 4.167 4.340 0.001 0.000 0.208 186 L C 2.358 179.104 176.870 -0.206 0.000 1.077 186 L CA 1.161 55.923 54.840 -0.130 0.000 0.747 186 L CB -0.358 41.595 42.059 -0.176 0.000 0.896 186 L HN 0.127 nan 8.230 nan 0.000 0.432 187 S N -0.326 115.182 115.700 -0.320 0.000 2.383 187 S HA -0.202 4.268 4.470 0.001 0.000 0.229 187 S C 1.635 176.147 174.600 -0.147 0.000 1.030 187 S CA 1.390 59.411 58.200 -0.298 0.000 1.002 187 S CB -0.216 62.758 63.200 -0.377 0.000 0.829 187 S HN 0.494 nan 8.310 nan 0.000 0.467 188 E N -0.088 120.053 120.200 -0.099 0.000 2.489 188 E HA 0.229 4.580 4.350 0.001 0.000 0.193 188 E C 1.093 177.667 176.600 -0.044 0.000 1.057 188 E CA 0.241 56.610 56.400 -0.052 0.000 0.866 188 E CB 0.088 29.773 29.700 -0.025 0.000 0.916 188 E HN 0.509 nan 8.360 nan 0.000 0.500 189 G N 2.337 111.102 108.800 -0.058 0.000 2.176 189 G HA2 -0.314 3.647 3.960 0.001 0.000 0.252 189 G HA3 -0.314 3.647 3.960 0.001 0.000 0.252 189 G C -0.071 174.811 174.900 -0.030 0.000 1.024 189 G CA 0.314 45.385 45.100 -0.049 0.000 0.755 189 G HN 0.152 nan 8.290 nan 0.000 0.507 190 K N -0.385 120.007 120.400 -0.014 0.000 2.098 190 K HA 0.522 4.843 4.320 0.001 0.000 0.258 190 K C 0.415 177.025 176.600 0.017 0.000 0.973 190 K CA -0.984 55.310 56.287 0.011 0.000 0.898 190 K CB 1.066 33.587 32.500 0.035 0.000 1.057 190 K HN 0.031 nan 8.250 nan 0.000 0.447 191 K N 1.156 121.563 120.400 0.012 0.000 2.451 191 K HA 0.041 4.362 4.320 0.001 0.000 0.280 191 K C -0.867 175.750 176.600 0.028 0.000 1.020 191 K CA 0.107 56.368 56.287 -0.043 0.000 1.008 191 K CB 0.289 32.732 32.500 -0.094 0.000 0.917 191 K HN 0.507 nan 8.250 nan 0.000 0.478 192 C N 3.957 123.225 119.300 -0.054 0.000 2.397 192 C HA 0.544 5.005 4.460 0.001 0.000 0.343 192 C C -0.739 174.177 174.990 -0.124 0.000 1.188 192 C CA -0.812 58.252 59.018 0.077 0.000 1.992 192 C CB 0.003 27.790 27.740 0.079 0.000 2.358 192 C HN 0.614 nan 8.230 nan 0.000 0.518 193 F N 1.524 121.509 119.950 0.059 0.000 2.436 193 F HA 0.517 5.045 4.527 0.001 0.000 0.340 193 F C 0.211 176.041 175.800 0.051 0.000 1.113 193 F CA -0.565 57.442 58.000 0.013 0.000 1.022 193 F CB 1.166 40.195 39.000 0.048 0.000 1.128 193 F HN 0.153 nan 8.300 nan 0.000 0.466 194 V N 3.080 123.016 119.914 0.035 0.000 2.370 194 V HA 0.328 4.448 4.120 0.001 0.000 0.279 194 V C 0.018 176.193 176.094 0.135 0.000 1.029 194 V CA -0.615 61.722 62.300 0.061 0.000 0.870 194 V CB 1.495 33.226 31.823 -0.153 0.000 0.984 194 V HN 0.780 nan 8.190 nan 0.000 0.451 195 T N 5.243 119.911 114.554 0.190 0.000 2.897 195 T HA 0.228 4.579 4.350 0.001 0.000 0.294 195 T C 0.313 175.084 174.700 0.118 0.000 1.004 195 T CA -0.523 61.665 62.100 0.148 0.000 1.106 195 T CB 0.564 69.515 68.868 0.138 0.000 0.949 195 T HN 0.510 nan 8.240 nan 0.000 0.520 196 K N 2.510 122.963 120.400 0.088 0.000 2.111 196 K HA 0.513 4.834 4.320 0.001 0.000 0.249 196 K C -0.242 176.396 176.600 0.064 0.000 1.157 196 K CA -0.285 56.043 56.287 0.069 0.000 1.048 196 K CB 0.047 32.578 32.500 0.053 0.000 1.498 196 K HN 0.654 nan 8.250 nan 0.000 0.344 197 A N 2.814 125.680 122.820 0.076 0.000 2.609 197 A HA 0.636 4.957 4.320 0.001 0.000 0.291 197 A C -1.157 176.468 177.584 0.068 0.000 1.096 197 A CA -0.997 51.077 52.037 0.060 0.000 0.684 197 A CB 1.400 20.436 19.000 0.060 0.000 1.282 197 A HN 0.583 nan 8.150 nan 0.000 0.412 198 R N 0.363 120.881 120.500 0.031 0.000 2.621 198 R HA 0.722 5.063 4.340 0.001 0.000 0.292 198 R C -0.878 175.386 176.300 -0.059 0.000 0.969 198 R CA -0.624 55.487 56.100 0.019 0.000 0.887 198 R CB 2.588 32.892 30.300 0.007 0.000 1.180 198 R HN 0.764 nan 8.270 nan 0.000 0.450 199 R N 0.515 120.936 120.500 -0.132 0.000 2.808 199 R HA 0.195 4.535 4.340 0.001 0.000 0.272 199 R C -1.461 174.532 176.300 -0.513 0.000 0.995 199 R CA -1.052 54.819 56.100 -0.382 0.000 0.917 199 R CB 2.004 31.927 30.300 -0.629 0.000 1.217 199 R HN 0.507 nan 8.270 nan 0.000 0.471 200 D N 1.340 121.446 120.400 -0.490 0.000 2.317 200 D HA 0.227 4.868 4.640 0.001 0.000 0.234 200 D C -1.234 174.795 176.300 -0.451 0.000 1.112 200 D CA -0.156 53.628 54.000 -0.360 0.000 0.840 200 D CB 0.422 41.077 40.800 -0.243 0.000 1.078 200 D HN 0.150 nan 8.370 nan 0.000 0.486 201 F N 3.275 123.215 119.950 -0.017 0.000 2.411 201 F HA 0.365 4.893 4.527 0.001 0.000 0.352 201 F C 0.086 175.905 175.800 0.030 0.000 1.123 201 F CA -0.943 57.068 58.000 0.018 0.000 1.044 201 F CB 1.613 40.637 39.000 0.039 0.000 1.135 201 F HN 0.053 nan 8.300 nan 0.000 0.461 202 V N 4.591 124.645 119.914 0.233 0.000 2.472 202 V HA 0.240 4.361 4.120 0.001 0.000 0.290 202 V C -0.266 176.012 176.094 0.306 0.000 1.037 202 V CA -0.962 61.495 62.300 0.262 0.000 0.908 202 V CB 1.510 33.507 31.823 0.291 0.000 0.985 202 V HN 0.478 nan 8.190 nan 0.000 0.454 203 F N 4.253 124.284 119.950 0.135 0.000 2.495 203 F HA 0.206 4.734 4.527 0.001 0.000 0.365 203 F C 1.192 176.961 175.800 -0.053 0.000 1.090 203 F CA 0.073 58.087 58.000 0.022 0.000 1.235 203 F CB 1.264 40.276 39.000 0.020 0.000 1.119 203 F HN 0.274 nan 8.300 nan 0.000 0.562 204 V N 7.120 126.729 119.914 -0.507 0.000 2.380 204 V HA -0.314 3.806 4.120 0.001 0.000 0.251 204 V C 2.173 177.793 176.094 -0.790 0.000 1.063 204 V CA 2.481 64.381 62.300 -0.667 0.000 1.055 204 V CB -0.360 30.983 31.823 -0.800 0.000 0.657 204 V HN 0.871 nan 8.190 nan 0.000 0.455 205 K N -0.628 119.047 120.400 -1.209 0.000 2.097 205 K HA -0.138 4.183 4.320 0.001 0.000 0.205 205 K C 1.835 178.211 176.600 -0.374 0.000 1.050 205 K CA 1.521 57.352 56.287 -0.760 0.000 0.938 205 K CB -0.399 31.652 32.500 -0.749 0.000 0.718 205 K HN 0.520 nan 8.250 nan 0.000 0.442 206 D N 1.493 121.761 120.400 -0.220 0.000 2.104 206 D HA -0.184 4.457 4.640 0.001 0.000 0.194 206 D C 1.890 178.111 176.300 -0.132 0.000 0.994 206 D CA 0.923 54.912 54.000 -0.017 0.000 0.830 206 D CB -0.314 40.611 40.800 0.208 0.000 0.959 206 D HN 0.029 nan 8.370 nan 0.000 0.452 207 L N 0.920 121.962 121.223 -0.302 0.000 2.046 207 L HA -0.048 4.293 4.340 0.001 0.000 0.208 207 L C 2.134 178.659 176.870 -0.575 0.000 1.077 207 L CA 1.742 56.095 54.840 -0.812 0.000 0.747 207 L CB -0.874 40.821 42.059 -0.607 0.000 0.896 207 L HN -0.013 nan 8.230 nan 0.000 0.432 208 A N -0.376 122.220 122.820 -0.374 0.000 1.902 208 A HA -0.223 4.098 4.320 0.001 0.000 0.217 208 A C 2.418 179.899 177.584 -0.171 0.000 1.181 208 A CA 1.804 53.699 52.037 -0.237 0.000 0.623 208 A CB -0.536 18.344 19.000 -0.200 0.000 0.818 208 A HN 0.511 nan 8.150 nan 0.000 0.443 209 R N -0.625 119.770 120.500 -0.175 0.000 2.073 209 R HA -0.101 4.240 4.340 0.001 0.000 0.234 209 R C 2.485 178.735 176.300 -0.084 0.000 1.134 209 R CA 1.290 57.329 56.100 -0.101 0.000 0.952 209 R CB -0.505 29.748 30.300 -0.078 0.000 0.850 209 R HN 0.511 nan 8.270 nan 0.000 0.433 210 A N 0.458 123.163 122.820 -0.192 0.000 1.972 210 A HA -0.134 4.186 4.320 0.001 0.000 0.219 210 A C 2.138 179.709 177.584 -0.022 0.000 1.169 210 A CA 1.802 53.732 52.037 -0.178 0.000 0.635 210 A CB -0.675 17.979 19.000 -0.577 0.000 0.810 210 A HN 0.285 nan 8.150 nan 0.000 0.446 211 T N -0.291 114.218 114.554 -0.076 0.000 2.708 211 T HA -0.129 4.222 4.350 0.001 0.000 0.266 211 T C 1.851 176.638 174.700 0.146 0.000 1.037 211 T CA 1.542 63.754 62.100 0.188 0.000 1.146 211 T CB -0.475 68.534 68.868 0.234 0.000 0.865 211 T HN 0.153 nan 8.240 nan 0.000 0.435 212 V N 1.672 121.626 119.914 0.066 0.000 2.380 212 V HA -0.221 3.900 4.120 0.001 0.000 0.251 212 V C 2.672 178.809 176.094 0.071 0.000 1.063 212 V CA 1.645 63.975 62.300 0.051 0.000 1.055 212 V CB -0.571 31.261 31.823 0.015 0.000 0.657 212 V HN 0.421 nan 8.190 nan 0.000 0.455 213 R N -0.112 120.453 120.500 0.109 0.000 2.075 213 R HA -0.073 4.268 4.340 0.001 0.000 0.232 213 R C 2.436 178.811 176.300 0.124 0.000 1.126 213 R CA 1.436 57.610 56.100 0.124 0.000 0.963 213 R CB -0.612 29.802 30.300 0.190 0.000 0.858 213 R HN 0.534 nan 8.270 nan 0.000 0.435 214 A N 0.824 123.783 122.820 0.231 0.000 1.972 214 A HA -0.093 4.228 4.320 0.001 0.000 0.219 214 A C 2.364 179.980 177.584 0.054 0.000 1.169 214 A CA 1.135 53.262 52.037 0.151 0.000 0.635 214 A CB -0.452 18.671 19.000 0.206 0.000 0.810 214 A HN 0.102 nan 8.150 nan 0.000 0.446 215 V N 0.663 120.621 119.914 0.073 0.000 2.343 215 V HA -0.201 3.920 4.120 0.001 0.000 0.247 215 V C 1.458 177.568 176.094 0.027 0.000 1.051 215 V CA 2.253 64.581 62.300 0.047 0.000 1.036 215 V CB -0.595 31.258 31.823 0.050 0.000 0.654 215 V HN 0.496 nan 8.190 nan 0.000 0.451 216 D N -0.490 119.924 120.400 0.023 0.000 2.336 216 D HA 0.222 4.863 4.640 0.001 0.000 0.229 216 D C 1.575 177.866 176.300 -0.015 0.000 1.061 216 D CA 1.056 55.061 54.000 0.008 0.000 0.875 216 D CB 0.487 41.293 40.800 0.010 0.000 0.904 216 D HN 0.537 nan 8.370 nan 0.000 0.525 217 G N -0.433 108.345 108.800 -0.037 0.000 2.184 217 G HA2 -0.248 3.713 3.960 0.001 0.000 0.206 217 G HA3 -0.248 3.713 3.960 0.001 0.000 0.206 217 G C 0.327 175.117 174.900 -0.183 0.000 0.995 217 G CA -0.088 44.963 45.100 -0.081 0.000 0.651 217 G HN 0.245 nan 8.290 nan 0.000 0.511 218 V N 1.442 121.240 119.914 -0.194 0.000 2.555 218 V HA 0.633 4.754 4.120 0.001 0.000 0.286 218 V C 1.156 176.935 176.094 -0.526 0.000 1.044 218 V CA 0.931 63.006 62.300 -0.374 0.000 1.026 218 V CB 0.572 32.147 31.823 -0.413 0.000 0.981 218 V HN 2.027 nan 8.190 nan 0.000 0.480 219 G N 4.050 112.490 108.800 -0.600 0.000 2.719 219 G HA2 -0.103 3.858 3.960 0.001 0.000 0.686 219 G HA3 -0.103 3.858 3.960 0.001 0.000 0.686 219 G C -0.938 173.701 174.900 -0.435 0.000 1.201 219 G CA -0.789 44.084 45.100 -0.378 0.000 0.768 219 G HN 0.930 nan 8.290 nan 0.000 0.629 220 H N 0.436 119.613 119.070 0.180 0.000 2.934 220 H HA 0.612 5.169 4.556 0.001 0.000 0.340 220 H C 0.713 175.900 175.328 -0.234 0.000 1.008 220 H CA 0.555 56.555 56.048 -0.080 0.000 1.317 220 H CB 1.216 30.897 29.762 -0.135 0.000 1.670 220 H HN 2.323 nan 8.280 nan 0.000 0.516 221 G N 1.523 110.030 108.800 -0.488 0.000 2.587 221 G HA2 0.012 3.973 3.960 0.001 0.000 0.212 221 G HA3 0.012 3.973 3.960 0.001 0.000 0.212 221 G C -0.633 174.136 174.900 -0.218 0.000 1.327 221 G CA -0.427 44.300 45.100 -0.621 0.000 0.898 221 G HN 0.793 nan 8.290 nan 0.000 0.551 222 A N -0.593 122.158 122.820 -0.116 0.000 2.354 222 A HA 0.790 5.111 4.320 0.001 0.000 0.269 222 A C -0.703 176.697 177.584 -0.307 0.000 1.109 222 A CA 0.234 52.257 52.037 -0.023 0.000 0.800 222 A CB 0.454 19.502 19.000 0.080 0.000 1.045 222 A HN 1.388 nan 8.150 nan 0.000 0.489 223 Y N -0.748 119.603 120.300 0.086 0.000 2.553 223 Y HA 0.372 4.923 4.550 0.001 0.000 0.347 223 Y C -0.012 176.037 175.900 0.249 0.000 1.019 223 Y CA -0.489 57.692 58.100 0.135 0.000 1.032 223 Y CB 1.929 40.552 38.460 0.273 0.000 1.284 223 Y HN 0.769 nan 8.280 nan 0.000 0.466 224 H N 1.944 121.266 119.070 0.420 0.000 2.652 224 H HA 0.216 4.773 4.556 0.001 0.000 0.298 224 H C -1.273 174.254 175.328 0.332 0.000 1.076 224 H CA -0.509 55.732 56.048 0.322 0.000 1.360 224 H CB 0.781 30.665 29.762 0.204 0.000 1.421 224 H HN 0.436 nan 8.280 nan 0.000 0.464 225 F N 3.878 124.012 119.950 0.307 0.000 2.334 225 F HA 0.286 4.813 4.527 0.001 0.000 0.365 225 F C -0.138 175.724 175.800 0.103 0.000 1.124 225 F CA -0.062 58.016 58.000 0.130 0.000 1.166 225 F CB 0.335 39.275 39.000 -0.099 0.000 1.355 225 F HN 0.372 nan 8.300 nan 0.000 0.532 226 S N 2.044 117.617 115.700 -0.213 0.000 2.588 226 S HA 0.320 4.791 4.470 0.001 0.000 0.269 226 S C 0.428 174.654 174.600 -0.623 0.000 1.157 226 S CA -0.045 57.972 58.200 -0.306 0.000 0.824 226 S CB 1.183 64.291 63.200 -0.153 0.000 1.126 226 S HN 0.526 nan 8.310 nan 0.000 0.464 227 S N 1.376 116.542 115.700 -0.890 0.000 2.527 227 S HA 0.327 4.798 4.470 0.001 0.000 0.222 227 S C 1.585 175.954 174.600 -0.385 0.000 0.985 227 S CA 1.016 58.639 58.200 -0.962 0.000 0.921 227 S CB -0.308 62.293 63.200 -0.999 0.000 0.772 227 S HN 2.322 nan 8.310 nan 0.000 0.529 228 G N 1.084 109.724 108.800 -0.268 0.000 2.184 228 G HA2 -0.285 3.676 3.960 0.001 0.000 0.264 228 G HA3 -0.285 3.676 3.960 0.001 0.000 0.264 228 G C 0.305 175.123 174.900 -0.137 0.000 0.975 228 G CA 0.755 45.765 45.100 -0.149 0.000 0.642 228 G HN 1.296 nan 8.290 nan 0.000 0.536 229 T N -1.530 112.920 114.554 -0.173 0.000 2.938 229 T HA 0.720 5.071 4.350 0.001 0.000 0.285 229 T C -0.630 173.995 174.700 -0.125 0.000 1.028 229 T CA 0.352 62.377 62.100 -0.125 0.000 1.005 229 T CB 2.854 71.656 68.868 -0.110 0.000 1.157 229 T HN 0.776 nan 8.240 nan 0.000 0.550 230 D N -1.316 119.034 120.400 -0.083 0.000 2.626 230 D HA 0.660 5.300 4.640 0.001 0.000 0.278 230 D C -1.488 174.806 176.300 -0.010 0.000 1.211 230 D CA -0.921 53.033 54.000 -0.076 0.000 0.903 230 D CB 1.524 42.267 40.800 -0.096 0.000 1.408 230 D HN 0.642 nan 8.370 nan 0.000 0.454 231 V N -0.534 119.400 119.914 0.032 0.000 2.888 231 V HA 0.727 4.848 4.120 0.001 0.000 0.309 231 V C -0.579 175.604 176.094 0.147 0.000 1.114 231 V CA -0.528 61.839 62.300 0.112 0.000 0.940 231 V CB 1.671 33.612 31.823 0.196 0.000 1.021 231 V HN 1.103 nan 8.190 nan 0.000 0.426 232 A N 5.207 128.106 122.820 0.130 0.000 2.483 232 A HA 0.326 4.646 4.320 0.001 0.000 0.238 232 A C 1.143 178.860 177.584 0.222 0.000 1.070 232 A CA -0.057 52.065 52.037 0.142 0.000 0.770 232 A CB 0.058 19.120 19.000 0.104 0.000 1.008 232 A HN 0.766 nan 8.150 nan 0.000 0.497 233 I N 1.287 122.000 120.570 0.238 0.000 2.361 233 I HA -0.170 4.001 4.170 0.001 0.000 0.251 233 I C 2.232 178.517 176.117 0.281 0.000 1.133 233 I CA 1.791 63.287 61.300 0.326 0.000 1.413 233 I CB -1.211 36.988 38.000 0.331 0.000 1.073 233 I HN 0.903 nan 8.210 nan 0.000 0.424 234 K N 1.812 122.325 120.400 0.188 0.000 2.103 234 K HA -0.196 4.125 4.320 0.001 0.000 0.207 234 K C 1.888 178.598 176.600 0.184 0.000 1.048 234 K CA 1.547 57.928 56.287 0.157 0.000 0.930 234 K CB -0.112 32.452 32.500 0.106 0.000 0.716 234 K HN 0.376 nan 8.250 nan 0.000 0.444 235 E N -0.114 120.179 120.200 0.155 0.000 2.150 235 E HA -0.175 4.176 4.350 0.001 0.000 0.193 235 E C 1.920 178.594 176.600 0.123 0.000 0.985 235 E CA 1.109 57.582 56.400 0.123 0.000 0.814 235 E CB -0.178 29.587 29.700 0.108 0.000 0.752 235 E HN 0.250 nan 8.360 nan 0.000 0.466 236 L N 0.263 121.586 121.223 0.168 0.000 2.027 236 L HA -0.176 4.164 4.340 0.001 0.000 0.206 236 L C 2.334 179.300 176.870 0.160 0.000 1.074 236 L CA 1.616 56.531 54.840 0.126 0.000 0.745 236 L CB -0.642 41.467 42.059 0.083 0.000 0.898 236 L HN 0.078 nan 8.230 nan 0.000 0.433 237 Y N 0.641 120.943 120.300 0.003 0.000 2.114 237 Y HA -0.308 4.242 4.550 0.001 0.000 0.282 237 Y C 2.175 177.999 175.900 -0.127 0.000 1.165 237 Y CA 2.260 60.161 58.100 -0.331 0.000 1.148 237 Y CB -0.447 37.644 38.460 -0.615 0.000 0.972 237 Y HN 0.348 nan 8.280 nan 0.000 0.504 238 D N -0.072 120.338 120.400 0.016 0.000 2.144 238 D HA -0.137 4.504 4.640 0.001 0.000 0.200 238 D C 2.277 178.553 176.300 -0.040 0.000 0.978 238 D CA 1.374 55.384 54.000 0.017 0.000 0.833 238 D CB -0.554 40.314 40.800 0.113 0.000 0.961 238 D HN 0.492 nan 8.370 nan 0.000 0.470 239 A N 0.411 123.220 122.820 -0.018 0.000 1.902 239 A HA -0.126 4.195 4.320 0.001 0.000 0.217 239 A C 2.481 180.052 177.584 -0.022 0.000 1.181 239 A CA 1.141 53.170 52.037 -0.014 0.000 0.623 239 A CB -0.674 18.324 19.000 -0.003 0.000 0.818 239 A HN 0.142 nan 8.150 nan 0.000 0.443 240 V N -0.326 119.568 119.914 -0.034 0.000 2.295 240 V HA -0.241 3.880 4.120 0.001 0.000 0.246 240 V C 2.569 178.608 176.094 -0.091 0.000 1.049 240 V CA 2.018 64.318 62.300 0.000 0.000 1.024 240 V CB -0.932 30.940 31.823 0.081 0.000 0.648 240 V HN 0.365 nan 8.190 nan 0.000 0.447 241 V N 0.675 120.430 119.914 -0.265 0.000 2.287 241 V HA -0.324 3.797 4.120 0.001 0.000 0.248 241 V C 2.546 178.583 176.094 -0.095 0.000 1.053 241 V CA 2.531 64.676 62.300 -0.258 0.000 1.027 241 V CB -0.706 30.896 31.823 -0.367 0.000 0.646 241 V HN 0.808 nan 8.190 nan 0.000 0.447 242 E N 1.021 121.190 120.200 -0.052 0.000 2.072 242 E HA -0.142 4.208 4.350 0.001 0.000 0.190 242 E C 2.066 178.665 176.600 -0.002 0.000 0.982 242 E CA 1.485 57.876 56.400 -0.015 0.000 0.803 242 E CB -0.444 29.251 29.700 -0.008 0.000 0.755 242 E HN 0.473 nan 8.360 nan 0.000 0.453 243 A N 0.823 123.649 122.820 0.010 0.000 1.972 243 A HA -0.098 4.223 4.320 0.001 0.000 0.219 243 A C 2.192 179.815 177.584 0.066 0.000 1.169 243 A CA 1.596 53.656 52.037 0.039 0.000 0.635 243 A CB -0.533 18.502 19.000 0.058 0.000 0.810 243 A HN 0.405 nan 8.150 nan 0.000 0.446 244 M N -1.410 118.226 119.600 0.060 0.000 2.619 244 M HA 0.212 4.693 4.480 0.001 0.000 0.251 244 M C 1.120 177.429 176.300 0.014 0.000 1.106 244 M CA 0.658 55.993 55.300 0.059 0.000 1.086 244 M CB -0.095 32.505 32.600 -0.001 0.000 1.465 244 M HN 0.622 nan 8.290 nan 0.000 0.506 245 A N 1.138 123.961 122.820 0.005 0.000 2.822 245 A HA -0.179 4.142 4.320 0.001 0.000 0.287 245 A C 0.101 177.676 177.584 -0.015 0.000 1.479 245 A CA 0.329 52.365 52.037 -0.001 0.000 0.779 245 A CB -2.591 16.414 19.000 0.009 0.000 1.022 245 A HN 0.508 nan 8.150 nan 0.000 0.532 246 L N -1.108 120.095 121.223 -0.034 0.000 2.453 246 L HA 0.154 4.495 4.340 0.001 0.000 0.272 246 L C -0.293 176.564 176.870 -0.023 0.000 1.182 246 L CA -1.193 53.618 54.840 -0.047 0.000 0.858 246 L CB 0.089 42.095 42.059 -0.089 0.000 1.120 246 L HN 0.193 nan 8.230 nan 0.000 0.474 247 P HA -0.061 nan 4.420 nan 0.000 0.216 247 P C -0.152 177.151 177.300 0.005 0.000 1.150 247 P CA 1.005 64.100 63.100 -0.008 0.000 0.837 247 P CB 0.321 32.013 31.700 -0.013 0.000 0.786 248 S N -2.024 113.677 115.700 0.001 0.000 2.542 248 S HA 0.333 4.803 4.470 0.001 0.000 0.293 248 S C -1.203 173.420 174.600 0.037 0.000 1.089 248 S CA -0.541 57.674 58.200 0.025 0.000 0.961 248 S CB 0.990 64.193 63.200 0.006 0.000 1.062 248 S HN -0.028 nan 8.310 nan 0.000 0.483 249 Y N 4.508 124.789 120.300 -0.032 0.000 2.531 249 Y HA 0.346 4.897 4.550 0.001 0.000 0.347 249 Y C -2.379 173.515 175.900 -0.009 0.000 1.024 249 Y CA -1.879 56.204 58.100 -0.030 0.000 1.306 249 Y CB 0.202 38.650 38.460 -0.019 0.000 1.149 249 Y HN 0.335 nan 8.280 nan 0.000 0.527 250 P HA 0.125 nan 4.420 nan 0.000 0.286 250 P C -1.013 176.028 177.300 -0.432 0.000 1.321 250 P CA -0.407 62.487 63.100 -0.344 0.000 0.790 250 P CB 0.899 32.458 31.700 -0.235 0.000 0.897 251 E N 5.508 125.590 120.200 -0.196 0.000 2.351 251 E HA 0.114 4.465 4.350 0.001 0.000 0.266 251 E C -1.882 174.605 176.600 -0.188 0.000 1.031 251 E CA -1.445 54.907 56.400 -0.079 0.000 0.911 251 E CB -0.085 29.618 29.700 0.004 0.000 0.986 251 E HN 0.368 nan 8.360 nan 0.000 0.446 252 P HA 0.159 nan 4.420 nan 0.000 0.279 252 P C -0.674 176.401 177.300 -0.375 0.000 1.252 252 P CA -0.473 62.336 63.100 -0.485 0.000 0.811 252 P CB 0.821 31.971 31.700 -0.915 0.000 1.035 253 E N 0.882 120.772 120.200 -0.517 0.000 2.331 253 E HA 0.279 4.630 4.350 0.001 0.000 0.272 253 E C 0.059 176.489 176.600 -0.283 0.000 1.036 253 E CA -0.405 55.694 56.400 -0.501 0.000 0.864 253 E CB 0.531 29.610 29.700 -1.035 0.000 1.035 253 E HN 0.311 nan 8.360 nan 0.000 0.408 254 I N 2.829 123.330 120.570 -0.116 0.000 2.392 254 I HA 0.333 4.504 4.170 0.001 0.000 0.295 254 I C 0.703 176.876 176.117 0.094 0.000 0.985 254 I CA -0.479 60.817 61.300 -0.006 0.000 1.221 254 I CB 1.003 38.997 38.000 -0.010 0.000 1.366 254 I HN 0.467 nan 8.210 nan 0.000 0.467 255 R N 3.718 124.301 120.500 0.140 0.000 2.855 255 R HA 0.706 5.047 4.340 0.001 0.000 0.266 255 R C -0.952 175.407 176.300 0.097 0.000 1.034 255 R CA -0.925 55.265 56.100 0.150 0.000 0.944 255 R CB 1.870 32.299 30.300 0.215 0.000 1.219 255 R HN 0.297 nan 8.270 nan 0.000 0.474 256 E N 0.869 121.114 120.200 0.075 0.000 2.283 256 E HA 0.182 4.533 4.350 0.001 0.000 0.267 256 E C -0.503 176.128 176.600 0.052 0.000 1.045 256 E CA -1.106 55.328 56.400 0.056 0.000 0.884 256 E CB 1.222 30.948 29.700 0.043 0.000 1.106 256 E HN 0.412 nan 8.360 nan 0.000 0.408 257 L N 1.556 122.807 121.223 0.046 0.000 2.559 257 L HA 0.166 4.507 4.340 0.001 0.000 0.274 257 L C 0.491 177.379 176.870 0.030 0.000 1.205 257 L CA 0.764 55.628 54.840 0.039 0.000 0.907 257 L CB 0.181 42.260 42.059 0.034 0.000 1.153 257 L HN 0.535 nan 8.230 nan 0.000 0.490 258 G N 4.604 113.418 108.800 0.024 0.000 2.511 258 G HA2 0.487 4.448 3.960 0.001 0.000 0.316 258 G HA3 0.487 4.448 3.960 0.001 0.000 0.316 258 G C -1.991 172.922 174.900 0.021 0.000 1.210 258 G CA -0.692 44.419 45.100 0.018 0.000 0.969 258 G HN 0.613 nan 8.290 nan 0.000 0.492 259 P HA -0.011 nan 4.420 nan 0.000 0.222 259 P C 0.368 177.686 177.300 0.030 0.000 1.147 259 P CA 0.954 64.069 63.100 0.025 0.000 0.790 259 P CB 0.420 32.135 31.700 0.025 0.000 0.780 260 D N -0.878 119.539 120.400 0.028 0.000 2.360 260 D HA 0.040 4.680 4.640 0.001 0.000 0.210 260 D C 0.220 176.540 176.300 0.034 0.000 1.047 260 D CA 0.342 54.363 54.000 0.035 0.000 0.854 260 D CB 0.072 40.892 40.800 0.033 0.000 0.936 260 D HN 0.192 nan 8.370 nan 0.000 0.514 261 D N 0.830 121.247 120.400 0.027 0.000 2.313 261 D HA 0.379 5.020 4.640 0.001 0.000 0.247 261 D C 0.322 176.639 176.300 0.029 0.000 1.094 261 D CA -0.235 53.781 54.000 0.027 0.000 0.925 261 D CB 1.507 42.322 40.800 0.026 0.000 1.188 261 D HN -0.076 nan 8.370 nan 0.000 0.430 262 A N 2.341 125.178 122.820 0.028 0.000 2.371 262 A HA 0.502 4.822 4.320 0.001 0.000 0.257 262 A C -2.152 175.439 177.584 0.012 0.000 1.089 262 A CA -0.912 51.139 52.037 0.024 0.000 0.794 262 A CB -0.106 18.909 19.000 0.025 0.000 1.029 262 A HN 0.317 nan 8.150 nan 0.000 0.488 263 P HA 0.207 nan 4.420 nan 0.000 0.274 263 P C -0.285 177.003 177.300 -0.021 0.000 1.256 263 P CA -0.363 62.736 63.100 -0.002 0.000 0.795 263 P CB 0.467 32.167 31.700 0.000 0.000 1.038 264 S N -0.156 115.529 115.700 -0.025 0.000 3.900 264 S HA 0.268 4.738 4.470 0.001 0.000 0.248 264 S C 0.691 175.255 174.600 -0.061 0.000 1.310 264 S CA -0.233 57.939 58.200 -0.047 0.000 0.915 264 S CB -1.736 61.444 63.200 -0.033 0.000 1.588 264 S HN 0.480 nan 8.310 nan 0.000 0.472 265 I N 1.803 122.329 120.570 -0.073 0.000 2.363 265 I HA 0.726 4.896 4.170 0.001 0.000 0.292 265 I C 0.319 176.365 176.117 -0.118 0.000 1.075 265 I CA -0.833 60.414 61.300 -0.088 0.000 1.333 265 I CB -0.679 37.277 38.000 -0.074 0.000 1.415 265 I HN 0.636 nan 8.210 nan 0.000 0.502 266 L N 6.122 127.273 121.223 -0.120 0.000 2.289 266 L HA 0.917 5.258 4.340 0.001 0.000 0.285 266 L C -0.245 176.527 176.870 -0.164 0.000 1.049 266 L CA -0.897 53.865 54.840 -0.131 0.000 0.804 266 L CB 0.655 42.654 42.059 -0.100 0.000 1.195 266 L HN 0.813 nan 8.230 nan 0.000 0.428 267 L N 1.971 123.081 121.223 -0.187 0.000 2.329 267 L HA 0.530 4.871 4.340 0.001 0.000 0.279 267 L C -0.374 176.443 176.870 -0.088 0.000 1.014 267 L CA -0.962 53.714 54.840 -0.275 0.000 0.814 267 L CB 1.909 43.701 42.059 -0.445 0.000 1.257 267 L HN 0.810 nan 8.230 nan 0.000 0.424 268 D N 4.478 124.913 120.400 0.058 0.000 2.325 268 D HA 0.151 4.792 4.640 0.001 0.000 0.251 268 D C -1.699 174.761 176.300 0.267 0.000 1.196 268 D CA -1.803 52.288 54.000 0.152 0.000 0.866 268 D CB 1.304 42.188 40.800 0.140 0.000 1.101 268 D HN 0.209 nan 8.370 nan 0.000 0.476 269 P HA -0.025 nan 4.420 nan 0.000 0.255 269 P C 1.055 178.454 177.300 0.164 0.000 1.248 269 P CA 0.149 63.344 63.100 0.159 0.000 0.807 269 P CB 0.123 31.863 31.700 0.067 0.000 1.150 270 S N 0.895 116.676 115.700 0.136 0.000 2.374 270 S HA -0.225 4.246 4.470 0.001 0.000 0.227 270 S C 2.216 176.908 174.600 0.153 0.000 1.037 270 S CA 0.893 59.165 58.200 0.119 0.000 1.024 270 S CB -1.095 62.156 63.200 0.086 0.000 0.861 270 S HN 0.092 nan 8.310 nan 0.000 0.456 271 R N 0.782 121.389 120.500 0.177 0.000 2.115 271 R HA -0.033 4.308 4.340 0.001 0.000 0.226 271 R C 2.044 178.605 176.300 0.435 0.000 1.100 271 R CA 1.610 57.853 56.100 0.239 0.000 0.980 271 R CB -0.636 29.747 30.300 0.139 0.000 0.875 271 R HN 0.585 nan 8.270 nan 0.000 0.445 272 T N 0.969 115.796 114.554 0.454 0.000 2.812 272 T HA -0.057 4.294 4.350 0.001 0.000 0.264 272 T C 1.827 176.738 174.700 0.352 0.000 1.042 272 T CA 1.184 63.567 62.100 0.471 0.000 1.140 272 T CB -0.086 68.973 68.868 0.318 0.000 0.870 272 T HN 0.165 nan 8.240 nan 0.000 0.445 273 I N 1.266 121.979 120.570 0.238 0.000 2.179 273 I HA -0.236 3.935 4.170 0.001 0.000 0.242 273 I C 2.918 179.131 176.117 0.159 0.000 1.088 273 I CA 1.380 62.784 61.300 0.173 0.000 1.357 273 I CB -0.489 37.588 38.000 0.129 0.000 1.051 273 I HN 0.279 nan 8.210 nan 0.000 0.409 274 Q N 0.814 120.713 119.800 0.166 0.000 2.045 274 Q HA -0.276 4.065 4.340 0.001 0.000 0.206 274 Q C 1.364 177.432 176.000 0.114 0.000 0.991 274 Q CA 2.293 58.175 55.803 0.131 0.000 0.851 274 Q CB 0.043 28.862 28.738 0.135 0.000 0.911 274 Q HN 0.480 nan 8.270 nan 0.000 0.418 275 D N -1.412 119.083 120.400 0.158 0.000 2.338 275 D HA 0.029 4.670 4.640 0.001 0.000 0.208 275 D C 0.920 177.085 176.300 -0.225 0.000 0.997 275 D CA 0.535 54.530 54.000 -0.007 0.000 0.880 275 D CB 0.152 40.984 40.800 0.054 0.000 0.980 275 D HN 0.243 nan 8.370 nan 0.000 0.509 276 F N 0.341 120.294 119.950 0.005 0.000 2.704 276 F HA 0.360 4.888 4.527 0.001 0.000 0.304 276 F C 1.468 177.271 175.800 0.004 0.000 1.094 276 F CA 0.263 58.259 58.000 -0.008 0.000 1.275 276 F CB 0.605 39.605 39.000 -0.000 0.000 1.073 276 F HN -0.090 nan 8.300 nan 0.000 0.586 277 G N 0.650 109.544 108.800 0.156 0.000 2.829 277 G HA2 0.067 4.028 3.960 0.001 0.000 0.628 277 G HA3 0.067 4.028 3.960 0.001 0.000 0.628 277 G C -0.188 174.768 174.900 0.094 0.000 1.412 277 G CA -0.567 44.592 45.100 0.099 0.000 0.864 277 G HN 0.435 nan 8.290 nan 0.000 0.544 278 K N -0.340 120.097 120.400 0.062 0.000 2.378 278 K HA 0.644 4.964 4.320 0.001 0.000 0.288 278 K C 0.536 177.136 176.600 -0.001 0.000 1.057 278 K CA 0.424 56.742 56.287 0.052 0.000 0.971 278 K CB 0.279 32.810 32.500 0.051 0.000 0.975 278 K HN 0.862 nan 8.250 nan 0.000 0.475 279 I N 2.048 122.573 120.570 -0.074 0.000 2.440 279 I HA 0.339 4.510 4.170 0.001 0.000 0.294 279 I C 1.152 177.109 176.117 -0.266 0.000 0.995 279 I CA -0.366 60.767 61.300 -0.279 0.000 1.306 279 I CB 1.978 39.590 38.000 -0.647 0.000 1.407 279 I HN 0.775 nan 8.210 nan 0.000 0.501 280 E N 6.988 127.067 120.200 -0.201 0.000 1.932 280 E HA 0.260 4.611 4.350 0.001 0.000 0.275 280 E C -0.834 175.681 176.600 -0.141 0.000 1.159 280 E CA -0.391 55.956 56.400 -0.088 0.000 0.905 280 E CB -0.215 29.465 29.700 -0.033 0.000 1.059 280 E HN 0.354 nan 8.360 nan 0.000 0.400 281 F N 1.629 121.581 119.950 0.002 0.000 2.495 281 F HA 0.195 4.722 4.527 0.001 0.000 0.365 281 F C 1.486 177.303 175.800 0.028 0.000 1.090 281 F CA -0.095 57.916 58.000 0.017 0.000 1.235 281 F CB 1.385 40.373 39.000 -0.022 0.000 1.119 281 F HN 0.290 nan 8.300 nan 0.000 0.562 282 T N 5.770 120.455 114.554 0.218 0.000 2.908 282 T HA 0.093 4.443 4.350 0.001 0.000 0.301 282 T C -2.071 172.642 174.700 0.021 0.000 1.019 282 T CA -0.863 61.286 62.100 0.081 0.000 1.152 282 T CB 0.093 68.984 68.868 0.038 0.000 0.966 282 T HN 0.238 nan 8.240 nan 0.000 0.540 283 P HA 0.088 nan 4.420 nan 0.000 0.269 283 P C 1.013 178.262 177.300 -0.084 0.000 1.217 283 P CA -0.561 62.521 63.100 -0.030 0.000 0.783 283 P CB 0.466 32.146 31.700 -0.034 0.000 0.898 284 L N 2.665 123.862 121.223 -0.042 0.000 2.042 284 L HA -0.186 4.155 4.340 0.001 0.000 0.210 284 L C 2.249 179.063 176.870 -0.093 0.000 1.076 284 L CA 1.960 56.769 54.840 -0.051 0.000 0.749 284 L CB -0.854 41.208 42.059 0.006 0.000 0.893 284 L HN 0.340 nan 8.230 nan 0.000 0.432 285 K N -0.459 119.898 120.400 -0.072 0.000 2.044 285 K HA -0.263 4.058 4.320 0.001 0.000 0.210 285 K C 2.059 178.590 176.600 -0.116 0.000 1.049 285 K CA 2.209 58.453 56.287 -0.072 0.000 0.927 285 K CB -0.243 32.228 32.500 -0.048 0.000 0.713 285 K HN 0.528 nan 8.250 nan 0.000 0.443 286 E N 0.452 120.555 120.200 -0.161 0.000 2.051 286 E HA -0.150 4.201 4.350 0.001 0.000 0.192 286 E C 1.954 178.305 176.600 -0.416 0.000 0.991 286 E CA 1.917 58.174 56.400 -0.237 0.000 0.799 286 E CB -1.500 28.057 29.700 -0.238 0.000 0.748 286 E HN 0.566 nan 8.360 nan 0.000 0.449 287 T N 0.364 114.578 114.554 -0.567 0.000 2.665 287 T HA -0.165 4.186 4.350 0.001 0.000 0.268 287 T C 2.150 176.673 174.700 -0.295 0.000 1.035 287 T CA 1.790 63.454 62.100 -0.726 0.000 1.151 287 T CB -0.398 68.220 68.868 -0.417 0.000 0.862 287 T HN 0.263 nan 8.240 nan 0.000 0.438 288 V N 1.374 121.182 119.914 -0.177 0.000 2.379 288 V HA -0.109 4.012 4.120 0.001 0.000 0.245 288 V C 2.841 178.901 176.094 -0.057 0.000 1.044 288 V CA 1.511 63.765 62.300 -0.076 0.000 1.036 288 V CB -1.187 30.614 31.823 -0.037 0.000 0.664 288 V HN 0.533 nan 8.190 nan 0.000 0.453 289 A N 0.276 123.050 122.820 -0.076 0.000 1.892 289 A HA -0.223 4.098 4.320 0.001 0.000 0.218 289 A C 2.435 179.993 177.584 -0.044 0.000 1.188 289 A CA 2.419 54.429 52.037 -0.044 0.000 0.631 289 A CB -0.949 18.022 19.000 -0.049 0.000 0.822 289 A HN 0.593 nan 8.150 nan 0.000 0.447 290 A N -0.444 122.336 122.820 -0.066 0.000 1.972 290 A HA 0.147 4.467 4.320 0.001 0.000 0.219 290 A C 2.470 180.018 177.584 -0.060 0.000 1.169 290 A CA 2.156 54.188 52.037 -0.007 0.000 0.635 290 A CB -0.916 18.140 19.000 0.092 0.000 0.810 290 A HN 1.094 nan 8.150 nan 0.000 0.446 291 A N -0.688 122.046 122.820 -0.143 0.000 1.898 291 A HA 0.043 4.364 4.320 0.001 0.000 0.216 291 A C 2.195 179.427 177.584 -0.588 0.000 1.181 291 A CA 1.668 53.455 52.037 -0.417 0.000 0.620 291 A CB -0.812 17.977 19.000 -0.350 0.000 0.819 291 A HN 0.377 nan 8.150 nan 0.000 0.442 292 V N -0.110 119.691 119.914 -0.188 0.000 2.427 292 V HA -0.196 3.925 4.120 0.001 0.000 0.248 292 V C 3.020 179.088 176.094 -0.043 0.000 1.051 292 V CA 1.687 63.990 62.300 0.004 0.000 1.048 292 V CB -1.138 30.823 31.823 0.231 0.000 0.666 292 V HN 0.604 nan 8.190 nan 0.000 0.456 293 A N -0.418 122.385 122.820 -0.028 0.000 1.883 293 A HA -0.293 4.027 4.320 0.001 0.000 0.217 293 A C 2.167 179.738 177.584 -0.021 0.000 1.186 293 A CA 2.218 54.254 52.037 -0.002 0.000 0.624 293 A CB -0.843 18.170 19.000 0.022 0.000 0.822 293 A HN 0.668 nan 8.150 nan 0.000 0.444 294 Y N -0.201 120.006 120.300 -0.155 0.000 2.097 294 Y HA -0.272 4.279 4.550 0.001 0.000 0.282 294 Y C 1.926 177.802 175.900 -0.040 0.000 1.152 294 Y CA 2.166 60.217 58.100 -0.081 0.000 1.136 294 Y CB -0.518 37.814 38.460 -0.214 0.000 0.975 294 Y HN 0.256 nan 8.280 nan 0.000 0.498 295 F N 0.582 120.376 119.950 -0.261 0.000 2.134 295 F HA -0.130 4.398 4.527 0.001 0.000 0.299 295 F C 2.517 177.974 175.800 -0.572 0.000 1.097 295 F CA 1.544 59.159 58.000 -0.642 0.000 1.264 295 F CB -1.096 37.078 39.000 -1.377 0.000 1.001 295 F HN 0.002 nan 8.300 nan 0.000 0.479 296 R N 0.024 120.411 120.500 -0.189 0.000 2.105 296 R HA -0.184 4.157 4.340 0.001 0.000 0.239 296 R C 2.167 178.417 176.300 -0.083 0.000 1.135 296 R CA 1.610 57.720 56.100 0.017 0.000 0.967 296 R CB -0.451 29.910 30.300 0.102 0.000 0.861 296 R HN 0.403 nan 8.270 nan 0.000 0.442 297 E N -0.286 119.794 120.200 -0.200 0.000 2.016 297 E HA -0.142 4.209 4.350 0.001 0.000 0.190 297 E C 1.018 177.317 176.600 -0.501 0.000 0.985 297 E CA 1.091 57.260 56.400 -0.385 0.000 0.802 297 E CB 0.111 29.497 29.700 -0.523 0.000 0.762 297 E HN 0.340 nan 8.360 nan 0.000 0.448 298 Y N -0.238 119.851 120.300 -0.352 0.000 2.458 298 Y HA 0.285 4.836 4.550 0.001 0.000 0.256 298 Y C 0.947 176.722 175.900 -0.208 0.000 1.159 298 Y CA 0.186 58.102 58.100 -0.307 0.000 1.261 298 Y CB 0.925 39.128 38.460 -0.427 0.000 1.119 298 Y HN 0.214 nan 8.280 nan 0.000 0.524 299 G N 0.578 109.339 108.800 -0.066 0.000 2.877 299 G HA2 -0.201 3.760 3.960 0.001 0.000 0.279 299 G HA3 -0.201 3.760 3.960 0.001 0.000 0.279 299 G C -0.463 174.472 174.900 0.059 0.000 1.431 299 G CA -0.468 44.641 45.100 0.016 0.000 0.883 299 G HN 0.091 nan 8.290 nan 0.000 0.547 300 V N 0.000 119.945 119.914 0.051 0.000 2.409 300 V HA 0.000 4.121 4.120 0.001 0.000 0.244 300 V CA 0.000 62.322 62.300 0.036 0.000 1.235 300 V CB 0.000 31.766 31.823 -0.095 0.000 1.184 300 V HN 0.000 nan 8.190 nan 0.000 0.556