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 1v6a_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASTKEKLITH VSKEEPAGPT NKVTVVGVGM VGMAAAISIL LKDLTDELAL DATA SEQUENCE VDVMEDKLKG EAMDLQHGSL FLKTHKIVAD KDYSVTANSK VVVVTAGARQ DATA SEQUENCE QEGESRLNLV QRNVNIFKFI IPNIIKYSPN CILLVVSNPV DILTYVAWKL DATA SEQUENCE SGLPRNRVIG SGTNLDSARF RHLMGEKLGI HPSNCHGWVI GEHGDSSVPV DATA SEQUENCE WSGVNVAGVF LQGLNPDMGT DKDKEDWKSV HKMVVDSAYE VIKLKGYTSW DATA SEQUENCE AIGMSAADLC QSILKNLRKC HPVSTLVKGM HGVNEEVFLS VPCILGNSGL DATA SEQUENCE TDVVHMTLKS DEEKQLVKSA ETLWGVQKDL TL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.585 177.584 0.001 0.000 1.274 1 A CA 0.000 52.038 52.037 0.002 0.000 0.836 1 A CB 0.000 19.000 19.000 0.001 0.000 0.831 2 S N 0.496 116.197 115.700 0.002 0.000 2.559 2 S HA 0.222 4.692 4.470 -0.000 0.000 0.282 2 S C 1.415 176.016 174.600 0.002 0.000 1.336 2 S CA 1.099 59.300 58.200 0.001 0.000 1.037 2 S CB 0.893 64.093 63.200 0.001 0.000 0.853 2 S HN 0.756 nan 8.310 nan 0.000 0.523 3 T N 2.681 117.236 114.554 0.001 0.000 2.857 3 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 3 T C 1.829 176.531 174.700 0.003 0.000 1.048 3 T CA 1.818 63.919 62.100 0.001 0.000 1.139 3 T CB -0.368 68.500 68.868 -0.000 0.000 0.874 3 T HN 0.716 nan 8.240 nan 0.000 0.455 4 K N 0.293 120.695 120.400 0.003 0.000 2.026 4 K HA -0.131 4.189 4.320 -0.000 0.000 0.208 4 K C 2.177 178.783 176.600 0.010 0.000 1.048 4 K CA 1.797 58.088 56.287 0.006 0.000 0.929 4 K CB -0.128 32.374 32.500 0.005 0.000 0.713 4 K HN 0.469 nan 8.250 nan 0.000 0.439 5 E N 0.357 120.562 120.200 0.009 0.000 2.110 5 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 5 E C 1.881 178.488 176.600 0.012 0.000 0.988 5 E CA 1.501 57.908 56.400 0.012 0.000 0.804 5 E CB 0.098 29.803 29.700 0.009 0.000 0.745 5 E HN 0.321 nan 8.360 nan 0.000 0.458 6 K N 0.070 120.475 120.400 0.009 0.000 2.228 6 K HA -0.071 4.248 4.320 -0.000 0.000 0.202 6 K C 1.960 178.564 176.600 0.008 0.000 1.051 6 K CA 0.494 56.786 56.287 0.007 0.000 0.960 6 K CB 0.105 32.608 32.500 0.005 0.000 0.743 6 K HN 0.026 nan 8.250 nan 0.000 0.458 7 L N 0.549 121.777 121.223 0.008 0.000 2.145 7 L HA 0.221 4.560 4.340 -0.000 0.000 0.201 7 L C 0.326 177.203 176.870 0.012 0.000 1.075 7 L CA 1.200 56.045 54.840 0.008 0.000 0.773 7 L CB 0.440 42.503 42.059 0.007 0.000 0.936 7 L HN -0.044 nan 8.230 nan 0.000 0.451 8 I N -0.306 120.274 120.570 0.017 0.000 2.433 8 I HA 0.274 4.444 4.170 -0.000 0.000 0.292 8 I C -0.476 175.663 176.117 0.036 0.000 1.001 8 I CA -0.401 60.914 61.300 0.026 0.000 1.119 8 I CB 1.801 39.820 38.000 0.032 0.000 1.289 8 I HN -0.114 nan 8.210 nan 0.000 0.438 9 T N 4.650 119.226 114.554 0.036 0.000 2.786 9 T HA 0.221 4.571 4.350 -0.000 0.000 0.283 9 T C -0.552 174.188 174.700 0.065 0.000 0.992 9 T CA -0.445 61.684 62.100 0.048 0.000 0.954 9 T CB 0.425 69.308 68.868 0.025 0.000 0.934 9 T HN 0.527 nan 8.240 nan 0.000 0.440 10 H N 4.587 123.658 119.070 0.001 0.000 2.899 10 H HA 0.306 4.862 4.556 -0.000 0.000 0.303 10 H C 0.954 176.282 175.328 -0.000 0.000 1.042 10 H CA 0.263 56.311 56.048 0.001 0.000 1.479 10 H CB 1.032 30.795 29.762 0.002 0.000 1.493 10 H HN 0.593 nan 8.280 nan 0.000 0.534 11 V N 2.180 121.860 119.914 -0.391 0.000 3.380 11 V HA 0.205 4.325 4.120 -0.000 0.000 0.307 11 V C 0.713 176.630 176.094 -0.295 0.000 1.434 11 V CA -0.350 61.802 62.300 -0.247 0.000 1.075 11 V CB 0.297 32.036 31.823 -0.140 0.000 0.954 11 V HN 0.460 nan 8.190 nan 0.000 0.444 12 S N 0.695 116.055 115.700 -0.567 0.000 2.554 12 S HA 0.478 4.948 4.470 -0.000 0.000 0.278 12 S C 0.800 175.363 174.600 -0.061 0.000 1.242 12 S CA -0.592 57.447 58.200 -0.268 0.000 1.051 12 S CB 1.518 64.583 63.200 -0.224 0.000 0.986 12 S HN 0.406 nan 8.310 nan 0.000 0.502 13 K N 2.186 122.580 120.400 -0.010 0.000 2.335 13 K HA 0.199 4.519 4.320 -0.000 0.000 0.195 13 K C 0.092 176.720 176.600 0.047 0.000 1.058 13 K CA 0.348 56.654 56.287 0.032 0.000 0.988 13 K CB 0.047 32.554 32.500 0.012 0.000 0.880 13 K HN 0.678 nan 8.250 nan 0.000 0.513 14 E N 1.734 121.954 120.200 0.033 0.000 2.383 14 E HA 0.018 4.368 4.350 -0.000 0.000 0.264 14 E C -0.443 176.190 176.600 0.056 0.000 1.050 14 E CA -0.070 56.351 56.400 0.034 0.000 0.896 14 E CB 0.709 30.420 29.700 0.018 0.000 0.982 14 E HN -0.053 nan 8.360 nan 0.000 0.424 15 E N 3.021 123.247 120.200 0.043 0.000 2.383 15 E HA 0.096 4.446 4.350 -0.000 0.000 0.264 15 E C -2.121 174.504 176.600 0.041 0.000 1.050 15 E CA -1.441 54.984 56.400 0.043 0.000 0.896 15 E CB 0.265 29.982 29.700 0.029 0.000 0.982 15 E HN 0.213 nan 8.360 nan 0.000 0.424 16 P HA -0.021 nan 4.420 nan 0.000 0.265 16 P C -0.323 176.990 177.300 0.020 0.000 1.193 16 P CA 0.060 63.179 63.100 0.033 0.000 0.765 16 P CB 1.164 32.884 31.700 0.033 0.000 0.823 17 A N 3.032 125.858 122.820 0.010 0.000 2.070 17 A HA 0.236 4.556 4.320 -0.000 0.000 0.220 17 A C 1.194 178.784 177.584 0.011 0.000 1.159 17 A CA 1.339 53.380 52.037 0.007 0.000 0.656 17 A CB -1.345 17.654 19.000 -0.001 0.000 0.800 17 A HN 1.009 nan 8.150 nan 0.000 0.453 18 G N -1.094 107.713 108.800 0.011 0.000 2.746 18 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.685 18 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.685 18 G C -2.399 172.512 174.900 0.018 0.000 1.350 18 G CA -0.380 44.733 45.100 0.022 0.000 0.837 18 G HN 0.566 nan 8.290 nan 0.000 0.564 19 P HA 0.298 nan 4.420 nan 0.000 0.275 19 P C 0.865 178.181 177.300 0.026 0.000 1.228 19 P CA 0.626 63.746 63.100 0.033 0.000 0.786 19 P CB 1.238 32.966 31.700 0.047 0.000 0.927 20 T N -2.554 112.014 114.554 0.023 0.000 3.023 20 T HA 0.120 4.470 4.350 -0.000 0.000 0.249 20 T C 0.773 175.488 174.700 0.025 0.000 1.050 20 T CA 0.170 62.283 62.100 0.021 0.000 1.088 20 T CB -0.203 68.675 68.868 0.015 0.000 0.946 20 T HN 0.302 nan 8.240 nan 0.000 0.480 21 N N 1.479 120.196 118.700 0.028 0.000 2.610 21 N HA 0.251 4.991 4.740 -0.000 0.000 0.307 21 N C -0.894 174.635 175.510 0.030 0.000 1.813 21 N CA -0.256 52.811 53.050 0.029 0.000 0.901 21 N CB 1.257 39.761 38.487 0.029 0.000 1.354 21 N HN 0.500 nan 8.380 nan 0.000 0.491 22 K N 0.811 121.230 120.400 0.031 0.000 2.448 22 K HA 0.214 4.534 4.320 -0.000 0.000 0.278 22 K C -0.524 176.091 176.600 0.024 0.000 1.009 22 K CA 0.173 56.477 56.287 0.028 0.000 0.995 22 K CB 0.664 33.181 32.500 0.029 0.000 0.917 22 K HN -0.179 nan 8.250 nan 0.000 0.481 23 V N 3.490 123.414 119.914 0.018 0.000 2.656 23 V HA 0.292 4.412 4.120 -0.000 0.000 0.307 23 V C -0.481 175.614 176.094 0.002 0.000 1.051 23 V CA -0.814 61.494 62.300 0.014 0.000 0.893 23 V CB 2.099 33.930 31.823 0.014 0.000 0.999 23 V HN 0.883 nan 8.190 nan 0.000 0.426 24 T N 3.695 118.250 114.554 0.002 0.000 2.829 24 T HA 0.643 4.992 4.350 -0.000 0.000 0.280 24 T C -0.681 174.011 174.700 -0.014 0.000 0.999 24 T CA -0.379 61.712 62.100 -0.015 0.000 0.983 24 T CB 1.767 70.630 68.868 -0.008 0.000 0.968 24 T HN 0.361 nan 8.240 nan 0.000 0.446 25 V N 3.774 123.668 119.914 -0.032 0.000 2.407 25 V HA 0.384 4.504 4.120 -0.000 0.000 0.291 25 V C -0.227 175.841 176.094 -0.043 0.000 1.018 25 V CA -0.786 61.497 62.300 -0.027 0.000 0.842 25 V CB 1.801 33.609 31.823 -0.026 0.000 0.996 25 V HN 0.707 nan 8.190 nan 0.000 0.426 26 V N 4.350 124.250 119.914 -0.023 0.000 2.385 26 V HA 0.828 4.948 4.120 -0.000 0.000 0.269 26 V C 0.677 176.764 176.094 -0.012 0.000 1.043 26 V CA 0.439 62.728 62.300 -0.017 0.000 0.906 26 V CB 0.661 32.503 31.823 0.032 0.000 0.995 26 V HN 1.279 nan 8.190 nan 0.000 0.467 27 G N 3.653 112.437 108.800 -0.026 0.000 3.355 27 G HA2 0.025 3.985 3.960 -0.000 0.000 0.686 27 G HA3 0.025 3.985 3.960 -0.000 0.000 0.686 27 G C -0.490 174.384 174.900 -0.043 0.000 1.097 27 G CA -0.404 44.683 45.100 -0.022 0.000 0.881 27 G HN 1.638 nan 8.290 nan 0.000 0.550 28 V N 1.424 121.306 119.914 -0.054 0.000 2.982 28 V HA 0.734 4.854 4.120 -0.000 0.000 0.368 28 V C 1.312 177.355 176.094 -0.084 0.000 1.350 28 V CA 0.759 63.019 62.300 -0.066 0.000 1.251 28 V CB 0.039 31.822 31.823 -0.067 0.000 1.284 28 V HN 1.660 nan 8.190 nan 0.000 0.533 29 G N -0.052 108.695 108.800 -0.089 0.000 2.516 29 G HA2 0.323 4.283 3.960 -0.000 0.000 0.276 29 G HA3 0.323 4.283 3.960 -0.000 0.000 0.276 29 G C 0.831 175.625 174.900 -0.176 0.000 1.390 29 G CA -0.308 44.715 45.100 -0.128 0.000 1.050 29 G HN 0.115 nan 8.290 nan 0.000 0.519 30 M N -0.798 118.641 119.600 -0.269 0.000 2.108 30 M HA -0.095 4.385 4.480 -0.000 0.000 0.261 30 M C 2.717 178.863 176.300 -0.258 0.000 1.066 30 M CA 0.903 55.988 55.300 -0.357 0.000 1.107 30 M CB -1.529 30.706 32.600 -0.609 0.000 1.356 30 M HN 0.232 nan 8.290 nan 0.000 0.406 31 V N 0.302 120.113 119.914 -0.172 0.000 2.295 31 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 31 V C 2.677 178.726 176.094 -0.075 0.000 1.049 31 V CA 2.098 64.336 62.300 -0.105 0.000 1.024 31 V CB -1.659 30.132 31.823 -0.053 0.000 0.648 31 V HN 0.560 nan 8.190 nan 0.000 0.447 32 G N -0.658 108.100 108.800 -0.069 0.000 2.421 32 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 32 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 32 G C 1.522 176.395 174.900 -0.044 0.000 1.171 32 G CA 0.950 46.023 45.100 -0.047 0.000 0.775 32 G HN 0.302 nan 8.290 nan 0.000 0.543 33 M N 1.236 120.797 119.600 -0.066 0.000 2.175 33 M HA 0.124 4.604 4.480 -0.000 0.000 0.264 33 M C 2.968 179.266 176.300 -0.004 0.000 1.063 33 M CA 0.988 56.263 55.300 -0.042 0.000 1.119 33 M CB -1.290 31.273 32.600 -0.062 0.000 1.377 33 M HN 0.313 nan 8.290 nan 0.000 0.415 34 A N 0.098 122.891 122.820 -0.044 0.000 1.933 34 A HA 0.012 4.332 4.320 -0.000 0.000 0.218 34 A C 2.427 180.064 177.584 0.088 0.000 1.175 34 A CA 2.036 54.099 52.037 0.043 0.000 0.628 34 A CB -0.832 18.120 19.000 -0.080 0.000 0.814 34 A HN 0.465 nan 8.150 nan 0.000 0.444 35 A N -0.201 122.640 122.820 0.034 0.000 1.898 35 A HA 0.226 4.546 4.320 -0.000 0.000 0.216 35 A C 2.497 180.105 177.584 0.039 0.000 1.181 35 A CA 1.877 53.936 52.037 0.037 0.000 0.620 35 A CB -0.970 18.038 19.000 0.014 0.000 0.819 35 A HN 1.004 nan 8.150 nan 0.000 0.442 36 A N -0.301 122.535 122.820 0.028 0.000 1.902 36 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 36 A C 2.079 179.691 177.584 0.047 0.000 1.181 36 A CA 1.750 53.803 52.037 0.025 0.000 0.623 36 A CB -0.554 18.451 19.000 0.007 0.000 0.818 36 A HN 0.602 nan 8.150 nan 0.000 0.443 37 I N -0.264 120.351 120.570 0.075 0.000 2.493 37 I HA -0.109 4.061 4.170 -0.000 0.000 0.254 37 I C 2.272 178.441 176.117 0.087 0.000 1.160 37 I CA 1.673 63.029 61.300 0.094 0.000 1.445 37 I CB -0.139 37.950 38.000 0.149 0.000 1.086 37 I HN 0.195 nan 8.210 nan 0.000 0.433 38 S N 0.195 115.950 115.700 0.093 0.000 2.387 38 S HA 0.027 4.497 4.470 -0.000 0.000 0.226 38 S C 2.024 176.657 174.600 0.055 0.000 1.026 38 S CA 1.224 59.470 58.200 0.077 0.000 0.972 38 S CB -0.274 62.978 63.200 0.086 0.000 0.814 38 S HN 0.439 nan 8.310 nan 0.000 0.477 39 I N 1.171 121.770 120.570 0.048 0.000 2.353 39 I HA -0.124 4.046 4.170 -0.000 0.000 0.248 39 I C 1.917 178.058 176.117 0.039 0.000 1.119 39 I CA 0.985 62.308 61.300 0.038 0.000 1.417 39 I CB -0.204 37.814 38.000 0.030 0.000 1.078 39 I HN 0.236 nan 8.210 nan 0.000 0.421 40 L N -0.034 121.215 121.223 0.042 0.000 2.072 40 L HA -0.169 4.171 4.340 -0.000 0.000 0.205 40 L C 2.412 179.312 176.870 0.050 0.000 1.079 40 L CA 1.130 55.997 54.840 0.044 0.000 0.752 40 L CB -0.390 41.697 42.059 0.046 0.000 0.906 40 L HN 0.223 nan 8.230 nan 0.000 0.436 41 L N -0.286 120.967 121.223 0.050 0.000 2.275 41 L HA -0.171 4.169 4.340 -0.000 0.000 0.215 41 L C 1.702 178.596 176.870 0.040 0.000 1.119 41 L CA 1.158 56.026 54.840 0.046 0.000 0.790 41 L CB -0.231 41.850 42.059 0.036 0.000 0.919 41 L HN 0.217 nan 8.230 nan 0.000 0.443 42 K N -0.441 119.983 120.400 0.039 0.000 2.446 42 K HA 0.049 4.369 4.320 -0.000 0.000 0.203 42 K C -0.419 176.204 176.600 0.037 0.000 1.027 42 K CA -0.153 56.156 56.287 0.037 0.000 1.166 42 K CB 0.303 32.825 32.500 0.037 0.000 0.869 42 K HN 0.053 nan 8.250 nan 0.000 0.504 43 D N 0.923 121.347 120.400 0.040 0.000 2.737 43 D HA -0.212 4.428 4.640 -0.000 0.000 0.233 43 D C 0.511 176.833 176.300 0.037 0.000 1.155 43 D CA 0.766 54.790 54.000 0.039 0.000 0.667 43 D CB -1.268 39.555 40.800 0.038 0.000 1.060 43 D HN 0.348 nan 8.370 nan 0.000 0.427 44 L N -1.542 119.703 121.223 0.036 0.000 2.418 44 L HA 0.046 4.386 4.340 -0.000 0.000 0.218 44 L C 1.371 178.260 176.870 0.033 0.000 1.125 44 L CA 0.827 55.687 54.840 0.034 0.000 0.835 44 L CB 0.203 42.282 42.059 0.033 0.000 0.953 44 L HN 0.078 nan 8.230 nan 0.000 0.454 45 T N -1.093 113.481 114.554 0.034 0.000 2.903 45 T HA 0.194 4.544 4.350 -0.000 0.000 0.299 45 T C -0.157 174.569 174.700 0.043 0.000 1.093 45 T CA -0.669 61.452 62.100 0.035 0.000 1.002 45 T CB 1.748 70.634 68.868 0.030 0.000 1.127 45 T HN 0.215 nan 8.240 nan 0.000 0.488 46 D N 1.885 122.314 120.400 0.049 0.000 2.349 46 D HA 0.131 4.771 4.640 -0.000 0.000 0.214 46 D C 0.389 176.745 176.300 0.094 0.000 1.063 46 D CA 0.118 54.162 54.000 0.073 0.000 0.847 46 D CB 0.592 41.428 40.800 0.061 0.000 0.933 46 D HN 0.660 nan 8.370 nan 0.000 0.513 47 E N -0.002 120.233 120.200 0.058 0.000 2.415 47 E HA 0.318 4.668 4.350 -0.000 0.000 0.302 47 E C -2.098 174.511 176.600 0.014 0.000 0.907 47 E CA -0.736 55.688 56.400 0.040 0.000 0.798 47 E CB 1.507 31.238 29.700 0.052 0.000 1.315 47 E HN 0.025 nan 8.360 nan 0.000 0.396 48 L N 3.824 125.045 121.223 -0.003 0.000 2.296 48 L HA 0.847 5.187 4.340 -0.000 0.000 0.286 48 L C -1.277 175.573 176.870 -0.034 0.000 1.023 48 L CA -0.218 54.614 54.840 -0.013 0.000 0.812 48 L CB 1.449 43.502 42.059 -0.009 0.000 1.223 48 L HN 0.562 nan 8.230 nan 0.000 0.421 49 A N 6.258 129.053 122.820 -0.042 0.000 2.342 49 A HA 0.814 5.134 4.320 -0.000 0.000 0.323 49 A C -1.264 176.270 177.584 -0.084 0.000 1.125 49 A CA -0.590 51.405 52.037 -0.070 0.000 0.785 49 A CB 0.850 19.803 19.000 -0.077 0.000 1.221 49 A HN 0.729 nan 8.150 nan 0.000 0.463 50 L N 2.216 123.376 121.223 -0.105 0.000 2.346 50 L HA 0.805 5.145 4.340 -0.000 0.000 0.274 50 L C -0.687 176.083 176.870 -0.166 0.000 1.007 50 L CA -0.998 53.775 54.840 -0.113 0.000 0.818 50 L CB 1.864 43.869 42.059 -0.090 0.000 1.284 50 L HN 0.528 nan 8.230 nan 0.000 0.424 51 V N 2.130 121.929 119.914 -0.192 0.000 2.808 51 V HA 0.669 4.789 4.120 -0.000 0.000 0.308 51 V C -1.719 174.267 176.094 -0.180 0.000 1.099 51 V CA -0.049 62.085 62.300 -0.277 0.000 0.920 51 V CB 2.234 33.710 31.823 -0.577 0.000 1.014 51 V HN 0.910 nan 8.190 nan 0.000 0.425 52 D N 2.116 122.431 120.400 -0.141 0.000 2.838 52 D HA 0.353 4.993 4.640 -0.000 0.000 0.334 52 D C 0.288 176.562 176.300 -0.044 0.000 1.315 52 D CA 0.453 54.413 54.000 -0.067 0.000 0.917 52 D CB 2.360 43.124 40.800 -0.060 0.000 1.435 52 D HN 0.668 nan 8.370 nan 0.000 0.517 53 V N -1.237 118.664 119.914 -0.022 0.000 3.590 53 V HA 0.297 4.417 4.120 -0.000 0.000 0.265 53 V C 0.913 176.989 176.094 -0.031 0.000 1.239 53 V CA 0.130 62.419 62.300 -0.019 0.000 1.117 53 V CB -0.245 31.572 31.823 -0.010 0.000 0.818 53 V HN 0.475 nan 8.190 nan 0.000 0.451 54 M N 0.378 119.956 119.600 -0.036 0.000 2.066 54 M HA 0.497 4.977 4.480 -0.000 0.000 0.340 54 M C 0.861 177.135 176.300 -0.044 0.000 1.053 54 M CA -0.043 55.235 55.300 -0.038 0.000 0.983 54 M CB 1.464 34.042 32.600 -0.036 0.000 1.520 54 M HN 0.374 nan 8.290 nan 0.000 0.428 55 E N 3.061 123.236 120.200 -0.042 0.000 2.049 55 E HA -0.259 4.091 4.350 -0.000 0.000 0.198 55 E C 0.357 176.930 176.600 -0.045 0.000 1.007 55 E CA 2.562 58.935 56.400 -0.045 0.000 0.809 55 E CB 0.248 29.925 29.700 -0.038 0.000 0.749 55 E HN 0.815 nan 8.360 nan 0.000 0.450 56 D N 0.163 120.539 120.400 -0.039 0.000 2.097 56 D HA -0.148 4.491 4.640 -0.000 0.000 0.197 56 D C 1.936 178.211 176.300 -0.042 0.000 0.984 56 D CA 1.305 55.283 54.000 -0.037 0.000 0.826 56 D CB -0.274 40.508 40.800 -0.030 0.000 0.973 56 D HN 0.076 nan 8.370 nan 0.000 0.460 57 K N 0.676 121.050 120.400 -0.044 0.000 2.026 57 K HA -0.108 4.212 4.320 -0.000 0.000 0.208 57 K C 1.959 178.525 176.600 -0.056 0.000 1.048 57 K CA 0.643 56.901 56.287 -0.048 0.000 0.929 57 K CB -0.707 31.763 32.500 -0.050 0.000 0.713 57 K HN 0.035 nan 8.250 nan 0.000 0.439 58 L N 1.543 122.730 121.223 -0.060 0.000 1.989 58 L HA -0.162 4.178 4.340 -0.000 0.000 0.211 58 L C 2.224 179.051 176.870 -0.072 0.000 1.071 58 L CA 2.051 56.850 54.840 -0.070 0.000 0.749 58 L CB -0.700 41.313 42.059 -0.076 0.000 0.890 58 L HN 0.284 nan 8.230 nan 0.000 0.431 59 K N -1.204 119.155 120.400 -0.067 0.000 2.147 59 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 59 K C 1.906 178.462 176.600 -0.074 0.000 1.049 59 K CA 1.149 57.395 56.287 -0.069 0.000 0.936 59 K CB -0.413 32.052 32.500 -0.057 0.000 0.722 59 K HN 0.539 nan 8.250 nan 0.000 0.446 60 G N 0.892 109.653 108.800 -0.065 0.000 2.394 60 G HA2 -0.192 3.767 3.960 -0.000 0.000 0.215 60 G HA3 -0.192 3.767 3.960 -0.000 0.000 0.215 60 G C 1.234 176.087 174.900 -0.078 0.000 1.165 60 G CA 0.281 45.341 45.100 -0.066 0.000 0.784 60 G HN 0.245 nan 8.290 nan 0.000 0.535 61 E N 1.039 121.197 120.200 -0.069 0.000 2.077 61 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 61 E C 2.930 179.483 176.600 -0.078 0.000 0.989 61 E CA 1.054 57.415 56.400 -0.064 0.000 0.800 61 E CB -0.526 29.139 29.700 -0.058 0.000 0.746 61 E HN 0.349 nan 8.360 nan 0.000 0.452 62 A N 1.429 124.196 122.820 -0.088 0.000 1.877 62 A HA -0.160 4.160 4.320 -0.000 0.000 0.216 62 A C 2.259 179.760 177.584 -0.138 0.000 1.186 62 A CA 1.731 53.710 52.037 -0.097 0.000 0.620 62 A CB -0.576 18.369 19.000 -0.093 0.000 0.822 62 A HN 0.237 nan 8.150 nan 0.000 0.443 63 M N -0.747 118.745 119.600 -0.180 0.000 2.108 63 M HA -0.196 4.284 4.480 -0.000 0.000 0.261 63 M C 1.828 177.822 176.300 -0.509 0.000 1.066 63 M CA 2.375 57.475 55.300 -0.333 0.000 1.107 63 M CB -0.272 32.158 32.600 -0.282 0.000 1.356 63 M HN 0.447 nan 8.290 nan 0.000 0.406 64 D N 0.319 120.551 120.400 -0.281 0.000 2.104 64 D HA -0.157 4.483 4.640 -0.000 0.000 0.194 64 D C 1.986 178.237 176.300 -0.082 0.000 0.994 64 D CA 1.429 55.331 54.000 -0.163 0.000 0.830 64 D CB -0.260 40.507 40.800 -0.055 0.000 0.959 64 D HN 0.412 nan 8.370 nan 0.000 0.452 65 L N 0.037 121.221 121.223 -0.066 0.000 2.046 65 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 65 L C 2.659 179.524 176.870 -0.008 0.000 1.077 65 L CA 0.978 55.811 54.840 -0.012 0.000 0.747 65 L CB -0.443 41.606 42.059 -0.017 0.000 0.896 65 L HN 0.075 nan 8.230 nan 0.000 0.432 66 Q N -0.941 118.820 119.800 -0.066 0.000 2.170 66 Q HA -0.195 4.145 4.340 -0.000 0.000 0.203 66 Q C 2.060 178.104 176.000 0.075 0.000 0.976 66 Q CA 1.098 56.882 55.803 -0.031 0.000 0.858 66 Q CB -0.083 28.612 28.738 -0.071 0.000 0.907 66 Q HN 0.512 nan 8.270 nan 0.000 0.433 67 H N -1.140 117.927 119.070 -0.004 0.000 2.545 67 H HA 0.007 4.563 4.556 -0.000 0.000 0.282 67 H C 1.695 177.029 175.328 0.010 0.000 1.020 67 H CA 1.137 57.184 56.048 -0.000 0.000 1.243 67 H CB -0.238 29.537 29.762 0.022 0.000 1.377 67 H HN 0.317 nan 8.280 nan 0.000 0.581 68 G N -1.095 107.801 108.800 0.160 0.000 3.233 68 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.234 68 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.234 68 G C 1.511 176.430 174.900 0.031 0.000 1.137 68 G CA 0.102 45.315 45.100 0.188 0.000 0.763 68 G HN 0.206 nan 8.290 nan 0.000 0.549 69 S N 0.588 116.267 115.700 -0.036 0.000 2.392 69 S HA -0.207 4.263 4.470 -0.000 0.000 0.232 69 S C 2.190 176.693 174.600 -0.161 0.000 1.041 69 S CA 1.317 59.475 58.200 -0.070 0.000 1.026 69 S CB -0.204 62.960 63.200 -0.060 0.000 0.845 69 S HN 0.370 nan 8.310 nan 0.000 0.465 70 L N 0.890 121.888 121.223 -0.375 0.000 2.127 70 L HA -0.027 4.313 4.340 -0.000 0.000 0.211 70 L C 1.325 177.943 176.870 -0.419 0.000 1.089 70 L CA 1.765 56.309 54.840 -0.494 0.000 0.757 70 L CB -0.601 40.987 42.059 -0.785 0.000 0.899 70 L HN 0.350 nan 8.230 nan 0.000 0.434 71 F N -1.263 118.698 119.950 0.018 0.000 2.732 71 F HA 0.243 4.770 4.527 -0.000 0.000 0.303 71 F C 0.649 176.460 175.800 0.017 0.000 1.110 71 F CA -0.487 57.523 58.000 0.016 0.000 1.355 71 F CB -0.170 38.839 39.000 0.015 0.000 1.081 71 F HN -0.079 nan 8.300 nan 0.000 0.565 72 L N -0.261 121.026 121.223 0.106 0.000 2.271 72 L HA 0.480 4.820 4.340 -0.000 0.000 0.265 72 L C 0.292 177.194 176.870 0.053 0.000 1.013 72 L CA -0.968 53.922 54.840 0.083 0.000 0.820 72 L CB 1.821 43.921 42.059 0.069 0.000 1.352 72 L HN -0.192 nan 8.230 nan 0.000 0.443 73 K N 0.148 120.580 120.400 0.053 0.000 2.934 73 K HA 0.276 4.596 4.320 -0.000 0.000 0.210 73 K C -1.066 175.566 176.600 0.054 0.000 1.122 73 K CA -0.094 56.223 56.287 0.049 0.000 1.033 73 K CB 0.960 33.487 32.500 0.045 0.000 0.779 73 K HN 0.487 nan 8.250 nan 0.000 0.459 74 T N -0.039 114.546 114.554 0.053 0.000 2.770 74 T HA 0.059 4.409 4.350 -0.000 0.000 0.283 74 T C 0.629 175.374 174.700 0.075 0.000 0.988 74 T CA -0.503 61.633 62.100 0.060 0.000 0.957 74 T CB 1.288 70.178 68.868 0.036 0.000 0.930 74 T HN 0.300 nan 8.240 nan 0.000 0.443 75 H N 3.876 122.948 119.070 0.004 0.000 2.289 75 H HA -0.062 4.494 4.556 -0.000 0.000 0.296 75 H C 0.715 176.041 175.328 -0.004 0.000 1.091 75 H CA 1.898 57.946 56.048 0.001 0.000 1.274 75 H CB 0.289 30.052 29.762 0.003 0.000 1.364 75 H HN 0.660 nan 8.280 nan 0.000 0.490 76 K N -0.873 119.416 120.400 -0.185 0.000 2.551 76 K HA 0.437 4.757 4.320 -0.000 0.000 0.269 76 K C -1.701 174.837 176.600 -0.104 0.000 0.949 76 K CA -0.795 55.350 56.287 -0.238 0.000 0.849 76 K CB 1.656 33.941 32.500 -0.359 0.000 1.411 76 K HN 0.086 nan 8.250 nan 0.000 0.432 77 I N 2.650 123.162 120.570 -0.098 0.000 2.418 77 I HA 0.354 4.524 4.170 -0.000 0.000 0.287 77 I C -0.663 175.406 176.117 -0.080 0.000 1.008 77 I CA -1.142 60.116 61.300 -0.070 0.000 1.104 77 I CB 2.003 39.969 38.000 -0.057 0.000 1.264 77 I HN 0.579 nan 8.210 nan 0.000 0.438 78 V N 2.884 122.752 119.914 -0.077 0.000 2.864 78 V HA 1.037 5.157 4.120 -0.000 0.000 0.314 78 V C -0.435 175.603 176.094 -0.094 0.000 1.073 78 V CA -0.584 61.665 62.300 -0.085 0.000 0.956 78 V CB 1.790 33.562 31.823 -0.083 0.000 1.023 78 V HN 0.814 nan 8.190 nan 0.000 0.435 79 A N 2.038 124.798 122.820 -0.100 0.000 2.517 79 A HA 0.876 5.195 4.320 -0.000 0.000 0.297 79 A C -1.271 176.242 177.584 -0.119 0.000 1.050 79 A CA -0.223 51.745 52.037 -0.114 0.000 0.694 79 A CB 1.841 20.780 19.000 -0.101 0.000 1.277 79 A HN 1.173 nan 8.150 nan 0.000 0.400 80 D N -0.018 120.293 120.400 -0.149 0.000 2.653 80 D HA 0.384 5.024 4.640 -0.000 0.000 0.258 80 D C 0.409 176.605 176.300 -0.174 0.000 1.252 80 D CA -0.473 53.442 54.000 -0.141 0.000 0.777 80 D CB 1.337 42.056 40.800 -0.136 0.000 1.339 80 D HN 0.301 nan 8.370 nan 0.000 0.422 81 K N -0.190 120.134 120.400 -0.127 0.000 2.296 81 K HA 0.039 4.359 4.320 -0.000 0.000 0.200 81 K C 0.139 176.680 176.600 -0.097 0.000 1.048 81 K CA 0.308 56.530 56.287 -0.108 0.000 0.966 81 K CB 0.174 32.642 32.500 -0.054 0.000 0.754 81 K HN 0.323 nan 8.250 nan 0.000 0.466 82 D N -0.199 120.142 120.400 -0.098 0.000 2.317 82 D HA -0.021 4.619 4.640 -0.000 0.000 0.252 82 D C 0.224 176.430 176.300 -0.157 0.000 1.174 82 D CA -0.104 53.865 54.000 -0.052 0.000 0.866 82 D CB 0.627 41.390 40.800 -0.061 0.000 1.127 82 D HN 0.057 nan 8.370 nan 0.000 0.467 83 Y N 1.608 121.835 120.300 -0.123 0.000 2.651 83 Y HA -0.199 4.351 4.550 -0.000 0.000 0.296 83 Y C 2.595 178.115 175.900 -0.634 0.000 1.150 83 Y CA 0.941 58.933 58.100 -0.180 0.000 1.348 83 Y CB -0.201 38.305 38.460 0.077 0.000 0.983 83 Y HN 0.427 nan 8.280 nan 0.000 0.555 84 S N -1.628 113.553 115.700 -0.866 0.000 2.469 84 S HA -0.151 4.319 4.470 -0.000 0.000 0.238 84 S C 2.040 176.316 174.600 -0.540 0.000 0.998 84 S CA 0.961 58.400 58.200 -1.269 0.000 0.957 84 S CB -0.917 61.869 63.200 -0.690 0.000 0.764 84 S HN 0.304 nan 8.310 nan 0.000 0.514 85 V N 3.081 122.783 119.914 -0.354 0.000 2.970 85 V HA -0.042 4.078 4.120 -0.000 0.000 0.260 85 V C 2.312 178.304 176.094 -0.171 0.000 1.100 85 V CA 1.878 64.047 62.300 -0.219 0.000 1.122 85 V CB -0.860 30.845 31.823 -0.197 0.000 0.721 85 V HN 0.886 nan 8.190 nan 0.000 0.483 86 T N -1.546 112.902 114.554 -0.177 0.000 3.144 86 T HA 0.428 4.778 4.350 -0.000 0.000 0.249 86 T C 0.769 175.476 174.700 0.010 0.000 1.089 86 T CA 0.400 62.459 62.100 -0.068 0.000 0.989 86 T CB -0.148 68.710 68.868 -0.017 0.000 0.992 86 T HN 0.602 nan 8.240 nan 0.000 0.540 87 A N 2.313 125.129 122.820 -0.006 0.000 2.587 87 A HA 0.272 4.592 4.320 -0.000 0.000 0.235 87 A C 0.938 178.564 177.584 0.070 0.000 1.044 87 A CA -0.067 52.023 52.037 0.087 0.000 0.754 87 A CB -0.517 18.531 19.000 0.081 0.000 0.968 87 A HN 0.594 nan 8.150 nan 0.000 0.509 88 N N 0.299 119.052 118.700 0.089 0.000 2.754 88 N HA -0.138 4.602 4.740 -0.000 0.000 0.248 88 N C -0.325 175.217 175.510 0.052 0.000 1.093 88 N CA 1.261 54.349 53.050 0.064 0.000 0.699 88 N CB -1.614 36.905 38.487 0.053 0.000 1.016 88 N HN 0.628 nan 8.380 nan 0.000 0.552 89 S N -0.032 115.702 115.700 0.057 0.000 2.565 89 S HA 0.240 4.709 4.470 -0.000 0.000 0.276 89 S C 1.474 176.101 174.600 0.044 0.000 1.326 89 S CA -0.372 57.855 58.200 0.045 0.000 1.045 89 S CB 2.174 65.402 63.200 0.046 0.000 0.918 89 S HN 0.179 nan 8.310 nan 0.000 0.505 90 K N 1.144 121.566 120.400 0.037 0.000 2.166 90 K HA 0.247 4.567 4.320 -0.000 0.000 0.201 90 K C -0.146 176.475 176.600 0.035 0.000 1.052 90 K CA 0.581 56.889 56.287 0.036 0.000 0.969 90 K CB 0.328 32.847 32.500 0.032 0.000 0.761 90 K HN 0.437 nan 8.250 nan 0.000 0.459 91 V N 0.794 120.728 119.914 0.032 0.000 2.760 91 V HA 0.389 4.509 4.120 -0.000 0.000 0.309 91 V C -1.235 174.875 176.094 0.027 0.000 1.077 91 V CA -1.067 61.250 62.300 0.029 0.000 0.910 91 V CB 2.256 34.093 31.823 0.023 0.000 1.008 91 V HN -0.300 nan 8.190 nan 0.000 0.424 92 V N 4.827 124.758 119.914 0.028 0.000 2.409 92 V HA 0.389 4.509 4.120 -0.000 0.000 0.290 92 V C -0.253 175.851 176.094 0.016 0.000 1.017 92 V CA -0.643 61.672 62.300 0.026 0.000 0.841 92 V CB 1.859 33.705 31.823 0.039 0.000 1.003 92 V HN 0.617 nan 8.190 nan 0.000 0.426 93 V N 5.938 125.858 119.914 0.010 0.000 2.408 93 V HA 0.292 4.412 4.120 -0.000 0.000 0.267 93 V C 0.141 176.236 176.094 0.002 0.000 1.047 93 V CA -0.387 61.917 62.300 0.007 0.000 0.937 93 V CB 1.450 33.276 31.823 0.005 0.000 0.999 93 V HN 0.608 nan 8.190 nan 0.000 0.472 94 V N 5.025 124.939 119.914 0.000 0.000 2.333 94 V HA 0.326 4.446 4.120 -0.000 0.000 0.274 94 V C 1.066 177.181 176.094 0.036 0.000 1.028 94 V CA 0.306 62.596 62.300 -0.017 0.000 0.851 94 V CB 1.163 32.921 31.823 -0.108 0.000 1.000 94 V HN 1.031 nan 8.190 nan 0.000 0.456 95 T N 1.140 115.716 114.554 0.037 0.000 3.003 95 T HA 0.355 4.705 4.350 -0.000 0.000 0.261 95 T C 0.771 175.523 174.700 0.086 0.000 1.003 95 T CA 0.487 62.622 62.100 0.058 0.000 0.917 95 T CB 0.410 69.290 68.868 0.020 0.000 1.084 95 T HN 0.748 nan 8.240 nan 0.000 0.522 96 A N 0.547 123.423 122.820 0.094 0.000 2.498 96 A HA 0.680 5.000 4.320 -0.000 0.000 0.239 96 A C 0.803 178.520 177.584 0.222 0.000 1.068 96 A CA 0.329 52.440 52.037 0.124 0.000 0.766 96 A CB -0.374 18.691 19.000 0.108 0.000 1.003 96 A HN 1.008 nan 8.150 nan 0.000 0.497 97 G N -0.899 107.996 108.800 0.159 0.000 2.550 97 G HA2 0.699 4.659 3.960 -0.000 0.000 0.293 97 G HA3 0.699 4.659 3.960 -0.000 0.000 0.293 97 G C -0.773 174.180 174.900 0.088 0.000 1.402 97 G CA -0.029 45.158 45.100 0.145 0.000 0.784 97 G HN 1.620 nan 8.290 nan 0.000 0.482 98 A N 0.046 122.902 122.820 0.059 0.000 2.301 98 A HA 0.741 5.061 4.320 -0.000 0.000 0.298 98 A C 0.565 178.167 177.584 0.031 0.000 1.185 98 A CA -0.453 51.610 52.037 0.042 0.000 0.830 98 A CB 0.606 19.624 19.000 0.030 0.000 1.112 98 A HN 0.862 nan 8.150 nan 0.000 0.508 99 R N 2.600 123.116 120.500 0.027 0.000 2.442 99 R HA 0.126 4.466 4.340 -0.000 0.000 0.291 99 R C 0.016 176.328 176.300 0.021 0.000 1.069 99 R CA -0.066 56.047 56.100 0.022 0.000 1.022 99 R CB 0.346 30.656 30.300 0.017 0.000 0.976 99 R HN 0.841 nan 8.270 nan 0.000 0.443 100 Q N 2.498 122.311 119.800 0.023 0.000 2.474 100 Q HA 0.002 4.342 4.340 -0.000 0.000 0.256 100 Q C -0.566 175.445 176.000 0.019 0.000 1.048 100 Q CA 0.623 56.439 55.803 0.021 0.000 0.922 100 Q CB 0.934 29.687 28.738 0.025 0.000 1.288 100 Q HN 0.604 nan 8.270 nan 0.000 0.484 101 Q N 1.230 121.039 119.800 0.016 0.000 2.285 101 Q HA 0.178 4.518 4.340 -0.000 0.000 0.269 101 Q C -1.094 174.914 176.000 0.013 0.000 1.030 101 Q CA -0.524 55.287 55.803 0.014 0.000 0.788 101 Q CB 1.989 30.734 28.738 0.012 0.000 1.266 101 Q HN 0.574 nan 8.270 nan 0.000 0.438 102 E N 0.385 120.593 120.200 0.014 0.000 2.467 102 E HA 0.162 4.512 4.350 -0.000 0.000 0.264 102 E C 0.752 177.358 176.600 0.010 0.000 1.020 102 E CA 0.484 56.892 56.400 0.014 0.000 0.945 102 E CB 0.071 29.780 29.700 0.014 0.000 0.942 102 E HN 0.851 nan 8.360 nan 0.000 0.449 103 G N 1.171 109.976 108.800 0.009 0.000 2.166 103 G HA2 -0.411 3.549 3.960 -0.000 0.000 0.260 103 G HA3 -0.411 3.549 3.960 -0.000 0.000 0.260 103 G C 0.053 174.956 174.900 0.004 0.000 0.986 103 G CA 0.694 45.798 45.100 0.006 0.000 0.683 103 G HN 0.780 nan 8.290 nan 0.000 0.527 104 E N 0.656 120.859 120.200 0.005 0.000 2.242 104 E HA 0.607 4.957 4.350 -0.000 0.000 0.275 104 E C 0.904 177.505 176.600 0.000 0.000 1.002 104 E CA -0.092 56.310 56.400 0.003 0.000 0.841 104 E CB 0.833 30.535 29.700 0.004 0.000 1.109 104 E HN 0.460 nan 8.360 nan 0.000 0.394 105 S N 3.695 119.394 115.700 -0.003 0.000 2.617 105 S HA 0.162 4.632 4.470 -0.000 0.000 0.269 105 S C 1.066 175.661 174.600 -0.007 0.000 1.292 105 S CA -0.728 57.469 58.200 -0.005 0.000 1.010 105 S CB 1.694 64.889 63.200 -0.008 0.000 0.944 105 S HN 0.739 nan 8.310 nan 0.000 0.536 106 R N -0.168 120.327 120.500 -0.008 0.000 2.120 106 R HA -0.078 4.262 4.340 -0.000 0.000 0.234 106 R C 1.909 178.199 176.300 -0.017 0.000 1.123 106 R CA 1.244 57.338 56.100 -0.010 0.000 0.975 106 R CB -0.848 29.447 30.300 -0.008 0.000 0.866 106 R HN 0.757 nan 8.270 nan 0.000 0.446 107 L N 1.492 122.704 121.223 -0.020 0.000 2.027 107 L HA -0.126 4.214 4.340 -0.000 0.000 0.206 107 L C 1.977 178.831 176.870 -0.026 0.000 1.074 107 L CA 1.864 56.687 54.840 -0.027 0.000 0.745 107 L CB -0.956 41.086 42.059 -0.029 0.000 0.898 107 L HN 0.211 nan 8.230 nan 0.000 0.433 108 N N -0.587 118.101 118.700 -0.019 0.000 2.043 108 N HA -0.247 4.493 4.740 -0.000 0.000 0.193 108 N C 1.994 177.494 175.510 -0.016 0.000 1.037 108 N CA 1.750 54.791 53.050 -0.015 0.000 0.851 108 N CB -0.165 38.317 38.487 -0.008 0.000 1.027 108 N HN 0.340 nan 8.380 nan 0.000 0.422 109 L N 1.573 122.788 121.223 -0.014 0.000 1.990 109 L HA -0.164 4.176 4.340 -0.000 0.000 0.213 109 L C 2.272 179.123 176.870 -0.032 0.000 1.072 109 L CA 1.513 56.344 54.840 -0.015 0.000 0.755 109 L CB -0.842 41.212 42.059 -0.009 0.000 0.889 109 L HN 0.022 nan 8.230 nan 0.000 0.432 110 V N -0.600 119.290 119.914 -0.040 0.000 2.407 110 V HA -0.302 3.818 4.120 -0.000 0.000 0.248 110 V C 2.592 178.640 176.094 -0.078 0.000 1.055 110 V CA 1.823 64.083 62.300 -0.066 0.000 1.049 110 V CB -0.687 31.102 31.823 -0.057 0.000 0.662 110 V HN 0.602 nan 8.190 nan 0.000 0.455 111 Q N 0.437 120.205 119.800 -0.054 0.000 2.079 111 Q HA -0.191 4.149 4.340 -0.000 0.000 0.200 111 Q C 2.255 178.232 176.000 -0.038 0.000 0.974 111 Q CA 1.816 57.590 55.803 -0.049 0.000 0.840 111 Q CB -0.348 28.369 28.738 -0.035 0.000 0.898 111 Q HN 0.508 nan 8.270 nan 0.000 0.430 112 R N -0.115 120.370 120.500 -0.024 0.000 2.096 112 R HA -0.116 4.224 4.340 -0.000 0.000 0.240 112 R C 1.967 178.266 176.300 -0.001 0.000 1.139 112 R CA 1.823 57.923 56.100 0.001 0.000 0.952 112 R CB -0.217 30.087 30.300 0.005 0.000 0.854 112 R HN 0.381 nan 8.270 nan 0.000 0.436 113 N N -0.397 118.271 118.700 -0.054 0.000 2.166 113 N HA -0.135 4.605 4.740 -0.000 0.000 0.186 113 N C 1.726 177.130 175.510 -0.175 0.000 1.019 113 N CA 1.484 54.463 53.050 -0.119 0.000 0.856 113 N CB -0.075 38.274 38.487 -0.230 0.000 0.993 113 N HN 0.077 nan 8.380 nan 0.000 0.426 114 V N 1.994 121.811 119.914 -0.162 0.000 2.343 114 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 114 V C 1.783 177.873 176.094 -0.006 0.000 1.051 114 V CA 1.455 63.685 62.300 -0.117 0.000 1.036 114 V CB -0.720 31.048 31.823 -0.092 0.000 0.654 114 V HN 0.360 nan 8.190 nan 0.000 0.451 115 N N 0.023 118.726 118.700 0.004 0.000 2.104 115 N HA -0.162 4.578 4.740 -0.000 0.000 0.190 115 N C 1.840 177.437 175.510 0.146 0.000 1.024 115 N CA 1.480 54.548 53.050 0.031 0.000 0.853 115 N CB -0.208 38.322 38.487 0.071 0.000 1.008 115 N HN 0.426 nan 8.380 nan 0.000 0.424 116 I N 0.228 120.930 120.570 0.220 0.000 2.202 116 I HA -0.242 3.928 4.170 -0.000 0.000 0.242 116 I C 1.626 177.977 176.117 0.390 0.000 1.091 116 I CA 1.214 62.718 61.300 0.341 0.000 1.368 116 I CB -0.283 37.901 38.000 0.307 0.000 1.058 116 I HN 0.131 nan 8.210 nan 0.000 0.410 117 F N 1.216 121.189 119.950 0.039 0.000 2.216 117 F HA -0.210 4.317 4.527 -0.000 0.000 0.300 117 F C 2.392 178.157 175.800 -0.058 0.000 1.085 117 F CA 0.874 58.873 58.000 -0.001 0.000 1.326 117 F CB -0.177 38.811 39.000 -0.020 0.000 1.027 117 F HN -0.029 nan 8.300 nan 0.000 0.497 118 K N -0.328 120.099 120.400 0.045 0.000 2.209 118 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 118 K C 1.511 177.961 176.600 -0.249 0.000 1.048 118 K CA 1.293 57.477 56.287 -0.172 0.000 0.940 118 K CB -0.237 32.063 32.500 -0.334 0.000 0.729 118 K HN 0.253 nan 8.250 nan 0.000 0.451 119 F N 0.234 120.173 119.950 -0.017 0.000 2.262 119 F HA 0.047 4.574 4.527 -0.000 0.000 0.292 119 F C 2.049 177.754 175.800 -0.159 0.000 1.081 119 F CA 0.445 58.407 58.000 -0.063 0.000 1.355 119 F CB -0.027 38.957 39.000 -0.027 0.000 1.069 119 F HN -0.126 nan 8.300 nan 0.000 0.506 120 I N -0.054 120.527 120.570 0.020 0.000 2.233 120 I HA -0.261 3.909 4.170 -0.000 0.000 0.243 120 I C 2.255 178.188 176.117 -0.306 0.000 1.093 120 I CA 0.798 61.966 61.300 -0.219 0.000 1.380 120 I CB -0.311 37.588 38.000 -0.168 0.000 1.067 120 I HN 0.069 nan 8.210 nan 0.000 0.413 121 I N 1.573 122.009 120.570 -0.224 0.000 2.163 121 I HA -0.177 3.993 4.170 -0.000 0.000 0.243 121 I C -0.121 175.903 176.117 -0.155 0.000 1.085 121 I CA 1.964 63.152 61.300 -0.188 0.000 1.347 121 I CB -2.849 35.077 38.000 -0.123 0.000 1.044 121 I HN 0.187 nan 8.210 nan 0.000 0.408 122 P HA -0.135 nan 4.420 nan 0.000 0.218 122 P C 1.297 178.507 177.300 -0.151 0.000 1.149 122 P CA 1.539 64.562 63.100 -0.128 0.000 0.817 122 P CB -0.276 31.357 31.700 -0.111 0.000 0.785 123 N N -0.246 118.318 118.700 -0.226 0.000 2.142 123 N HA -0.069 4.671 4.740 -0.000 0.000 0.186 123 N C 1.960 177.414 175.510 -0.093 0.000 1.023 123 N CA 0.651 53.552 53.050 -0.248 0.000 0.852 123 N CB -0.380 37.722 38.487 -0.641 0.000 0.998 123 N HN 0.092 nan 8.380 nan 0.000 0.424 124 I N 0.406 120.889 120.570 -0.144 0.000 2.142 124 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 124 I C 1.697 177.856 176.117 0.070 0.000 1.078 124 I CA 0.950 62.299 61.300 0.082 0.000 1.343 124 I CB -0.148 37.873 38.000 0.034 0.000 1.046 124 I HN 0.106 nan 8.210 nan 0.000 0.405 125 I N 0.973 121.534 120.570 -0.015 0.000 2.361 125 I HA -0.295 3.875 4.170 -0.000 0.000 0.251 125 I C 2.453 178.533 176.117 -0.061 0.000 1.133 125 I CA 1.492 62.778 61.300 -0.024 0.000 1.413 125 I CB -0.612 37.361 38.000 -0.045 0.000 1.073 125 I HN 0.157 nan 8.210 nan 0.000 0.424 126 K N -0.191 120.127 120.400 -0.137 0.000 2.103 126 K HA -0.226 4.094 4.320 -0.000 0.000 0.207 126 K C 1.839 178.222 176.600 -0.361 0.000 1.048 126 K CA 1.858 57.965 56.287 -0.299 0.000 0.930 126 K CB -0.201 32.006 32.500 -0.488 0.000 0.716 126 K HN 0.296 nan 8.250 nan 0.000 0.444 127 Y N -0.497 119.821 120.300 0.030 0.000 2.509 127 Y HA 0.239 4.789 4.550 -0.000 0.000 0.270 127 Y C 0.456 176.378 175.900 0.036 0.000 1.103 127 Y CA -0.054 58.071 58.100 0.041 0.000 1.278 127 Y CB 0.985 39.486 38.460 0.069 0.000 1.087 127 Y HN -0.126 nan 8.280 nan 0.000 0.542 128 S N 1.446 117.235 115.700 0.148 0.000 2.235 128 S HA 0.182 4.652 4.470 -0.000 0.000 0.152 128 S C -2.018 172.615 174.600 0.056 0.000 1.649 128 S CA -0.870 57.389 58.200 0.099 0.000 1.277 128 S CB 0.750 64.013 63.200 0.105 0.000 1.299 128 S HN 0.092 nan 8.310 nan 0.000 0.388 129 P HA -0.071 nan 4.420 nan 0.000 0.221 129 P C 0.237 177.554 177.300 0.027 0.000 1.145 129 P CA 1.138 64.248 63.100 0.016 0.000 0.795 129 P CB 0.009 31.710 31.700 0.002 0.000 0.775 130 N N -0.779 117.942 118.700 0.035 0.000 2.279 130 N HA 0.078 4.818 4.740 -0.000 0.000 0.226 130 N C 0.496 176.031 175.510 0.042 0.000 1.126 130 N CA -0.351 52.721 53.050 0.037 0.000 0.846 130 N CB -0.302 38.205 38.487 0.034 0.000 1.050 130 N HN 0.322 nan 8.380 nan 0.000 0.502 131 C N -0.783 118.545 119.300 0.046 0.000 2.480 131 C HA 0.575 5.035 4.460 -0.000 0.000 0.358 131 C C 0.505 175.524 174.990 0.050 0.000 1.309 131 C CA -1.385 57.662 59.018 0.048 0.000 2.465 131 C CB 0.047 27.818 27.740 0.051 0.000 2.379 131 C HN 0.172 nan 8.230 nan 0.000 0.642 132 I N 1.829 122.428 120.570 0.047 0.000 2.362 132 I HA 0.325 4.495 4.170 -0.000 0.000 0.289 132 I C -0.307 175.839 176.117 0.048 0.000 0.994 132 I CA -0.240 61.090 61.300 0.051 0.000 1.158 132 I CB 1.160 39.187 38.000 0.044 0.000 1.315 132 I HN 0.582 nan 8.210 nan 0.000 0.451 133 L N 6.921 128.178 121.223 0.056 0.000 2.290 133 L HA 0.315 4.654 4.340 -0.000 0.000 0.284 133 L C -0.569 176.331 176.870 0.050 0.000 1.078 133 L CA -0.540 54.328 54.840 0.046 0.000 0.815 133 L CB 1.147 43.235 42.059 0.048 0.000 1.162 133 L HN 0.403 nan 8.230 nan 0.000 0.435 134 L N 5.860 127.105 121.223 0.036 0.000 2.301 134 L HA 0.416 4.756 4.340 -0.000 0.000 0.278 134 L C -0.465 176.429 176.870 0.040 0.000 1.022 134 L CA -0.266 54.596 54.840 0.036 0.000 0.854 134 L CB 1.452 43.523 42.059 0.020 0.000 1.226 134 L HN 0.197 nan 8.230 nan 0.000 0.429 135 V N 6.444 126.396 119.914 0.063 0.000 2.406 135 V HA 0.248 4.368 4.120 -0.000 0.000 0.272 135 V C 0.793 176.932 176.094 0.074 0.000 1.043 135 V CA -0.232 62.124 62.300 0.094 0.000 0.915 135 V CB 1.252 33.167 31.823 0.153 0.000 0.988 135 V HN 0.660 nan 8.190 nan 0.000 0.466 136 V N 2.509 122.466 119.914 0.072 0.000 3.612 136 V HA 0.069 4.189 4.120 -0.000 0.000 0.268 136 V C 1.098 177.223 176.094 0.051 0.000 1.365 136 V CA 0.242 62.563 62.300 0.035 0.000 1.044 136 V CB 0.687 32.521 31.823 0.019 0.000 0.820 136 V HN 0.816 nan 8.190 nan 0.000 0.444 137 S N 1.792 117.562 115.700 0.116 0.000 2.563 137 S HA 0.109 4.579 4.470 -0.000 0.000 0.284 137 S C 0.022 174.665 174.600 0.073 0.000 1.331 137 S CA 0.209 58.484 58.200 0.124 0.000 1.047 137 S CB 0.150 63.498 63.200 0.247 0.000 0.859 137 S HN 0.580 nan 8.310 nan 0.000 0.514 138 N N 2.298 121.031 118.700 0.056 0.000 2.456 138 N HA 0.386 5.126 4.740 -0.000 0.000 0.296 138 N C -2.698 172.822 175.510 0.017 0.000 1.102 138 N CA -1.547 51.535 53.050 0.054 0.000 0.924 138 N CB 0.795 39.337 38.487 0.092 0.000 1.186 138 N HN 0.371 nan 8.380 nan 0.000 0.492 139 P HA -0.007 nan 4.420 nan 0.000 0.275 139 P C 0.782 178.107 177.300 0.041 0.000 1.276 139 P CA -0.062 63.070 63.100 0.053 0.000 0.782 139 P CB 1.292 33.016 31.700 0.040 0.000 0.851 140 V N 3.887 123.838 119.914 0.062 0.000 2.324 140 V HA -0.265 3.855 4.120 -0.000 0.000 0.250 140 V C 1.714 177.848 176.094 0.068 0.000 1.060 140 V CA 2.284 64.611 62.300 0.045 0.000 1.042 140 V CB -0.611 31.203 31.823 -0.015 0.000 0.650 140 V HN 0.442 nan 8.190 nan 0.000 0.450 141 D N -0.345 120.117 120.400 0.103 0.000 2.097 141 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 141 D C 2.026 178.391 176.300 0.107 0.000 0.989 141 D CA 2.096 56.181 54.000 0.141 0.000 0.827 141 D CB -0.096 40.801 40.800 0.160 0.000 0.966 141 D HN 0.572 nan 8.370 nan 0.000 0.456 142 I N 0.423 121.035 120.570 0.072 0.000 2.286 142 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 142 I C 1.952 178.090 176.117 0.035 0.000 1.104 142 I CA 0.580 61.916 61.300 0.059 0.000 1.397 142 I CB 0.179 38.192 38.000 0.022 0.000 1.072 142 I HN -0.099 nan 8.210 nan 0.000 0.417 143 L N 0.412 121.611 121.223 -0.040 0.000 2.201 143 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 143 L C 2.466 179.337 176.870 0.002 0.000 1.105 143 L CA 1.789 56.551 54.840 -0.131 0.000 0.775 143 L CB -1.354 40.566 42.059 -0.232 0.000 0.913 143 L HN 0.219 nan 8.230 nan 0.000 0.440 144 T N -2.059 112.479 114.554 -0.026 0.000 2.812 144 T HA -0.221 4.129 4.350 -0.000 0.000 0.264 144 T C 1.739 176.190 174.700 -0.415 0.000 1.042 144 T CA 1.275 63.300 62.100 -0.125 0.000 1.140 144 T CB -0.379 68.421 68.868 -0.114 0.000 0.870 144 T HN 0.320 nan 8.240 nan 0.000 0.445 145 Y N 2.140 122.044 120.300 -0.660 0.000 2.128 145 Y HA -0.175 4.375 4.550 -0.000 0.000 0.284 145 Y C 2.214 178.072 175.900 -0.071 0.000 1.154 145 Y CA 0.867 58.639 58.100 -0.547 0.000 1.149 145 Y CB -0.692 37.679 38.460 -0.150 0.000 0.976 145 Y HN -0.029 nan 8.280 nan 0.000 0.505 146 V N 0.636 120.517 119.914 -0.054 0.000 2.407 146 V HA -0.329 3.791 4.120 -0.000 0.000 0.248 146 V C 2.691 178.776 176.094 -0.015 0.000 1.055 146 V CA 1.839 64.092 62.300 -0.079 0.000 1.049 146 V CB -1.598 30.207 31.823 -0.030 0.000 0.662 146 V HN 0.594 nan 8.190 nan 0.000 0.455 147 A N -1.023 121.863 122.820 0.109 0.000 1.930 147 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 147 A C 1.931 179.566 177.584 0.085 0.000 1.175 147 A CA 1.688 53.816 52.037 0.152 0.000 0.627 147 A CB -0.773 18.341 19.000 0.190 0.000 0.815 147 A HN 0.728 nan 8.150 nan 0.000 0.443 148 W N 1.313 122.509 121.300 -0.173 0.000 2.355 148 W HA -0.129 4.531 4.660 -0.000 0.000 0.309 148 W C 1.929 178.360 176.519 -0.147 0.000 1.206 148 W CA 1.916 59.184 57.345 -0.129 0.000 1.284 148 W CB -0.081 29.306 29.460 -0.121 0.000 1.145 148 W HN 0.140 nan 8.180 nan 0.000 0.502 149 K N -0.202 119.961 120.400 -0.395 0.000 2.026 149 K HA -0.160 4.160 4.320 -0.000 0.000 0.208 149 K C 1.900 178.313 176.600 -0.311 0.000 1.048 149 K CA 1.331 57.300 56.287 -0.530 0.000 0.929 149 K CB -1.204 30.988 32.500 -0.513 0.000 0.713 149 K HN 0.178 nan 8.250 nan 0.000 0.439 150 L N 1.739 122.849 121.223 -0.189 0.000 2.093 150 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 150 L C 2.582 179.387 176.870 -0.109 0.000 1.085 150 L CA 1.751 56.517 54.840 -0.123 0.000 0.755 150 L CB -1.142 40.883 42.059 -0.057 0.000 0.904 150 L HN 0.240 nan 8.230 nan 0.000 0.435 151 S N -1.243 114.407 115.700 -0.084 0.000 2.387 151 S HA 0.056 4.526 4.470 -0.000 0.000 0.226 151 S C 1.796 176.354 174.600 -0.069 0.000 1.026 151 S CA 0.703 58.871 58.200 -0.053 0.000 0.972 151 S CB -0.505 62.702 63.200 0.011 0.000 0.814 151 S HN 0.515 nan 8.310 nan 0.000 0.477 152 G N 0.561 109.284 108.800 -0.127 0.000 2.162 152 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.260 152 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.260 152 G C -0.107 174.765 174.900 -0.046 0.000 0.976 152 G CA 0.316 45.336 45.100 -0.133 0.000 0.655 152 G HN 0.482 nan 8.290 nan 0.000 0.533 153 L N 2.062 123.304 121.223 0.033 0.000 2.436 153 L HA 0.488 4.828 4.340 -0.000 0.000 0.265 153 L C -1.058 175.968 176.870 0.260 0.000 1.168 153 L CA -2.129 52.788 54.840 0.128 0.000 0.815 153 L CB 0.195 42.346 42.059 0.153 0.000 1.109 153 L HN 0.022 nan 8.230 nan 0.000 0.462 154 P HA 0.125 nan 4.420 nan 0.000 0.274 154 P C 0.112 177.602 177.300 0.317 0.000 1.231 154 P CA -0.504 62.766 63.100 0.283 0.000 0.790 154 P CB 0.397 32.191 31.700 0.156 0.000 0.951 155 R N 2.552 123.224 120.500 0.285 0.000 2.154 155 R HA -0.211 4.129 4.340 -0.000 0.000 0.248 155 R C 1.397 177.688 176.300 -0.016 0.000 1.155 155 R CA 2.010 58.089 56.100 -0.034 0.000 0.979 155 R CB -1.235 28.919 30.300 -0.244 0.000 0.869 155 R HN 0.433 nan 8.270 nan 0.000 0.452 156 N N 1.298 120.014 118.700 0.027 0.000 2.520 156 N HA -0.172 4.568 4.740 -0.000 0.000 0.185 156 N C 0.744 176.283 175.510 0.049 0.000 1.068 156 N CA 0.969 54.032 53.050 0.021 0.000 0.911 156 N CB -0.096 38.405 38.487 0.024 0.000 0.961 156 N HN 0.420 nan 8.380 nan 0.000 0.446 157 R N 0.086 120.635 120.500 0.082 0.000 2.546 157 R HA 0.333 4.673 4.340 -0.000 0.000 0.320 157 R C -0.712 175.653 176.300 0.109 0.000 1.021 157 R CA -0.122 56.031 56.100 0.088 0.000 1.088 157 R CB 1.105 31.457 30.300 0.087 0.000 1.278 157 R HN -0.014 nan 8.270 nan 0.000 0.557 158 V N 2.147 122.136 119.914 0.126 0.000 2.445 158 V HA 0.417 4.537 4.120 -0.000 0.000 0.283 158 V C -0.478 175.714 176.094 0.164 0.000 1.014 158 V CA -0.646 61.747 62.300 0.154 0.000 0.852 158 V CB 1.700 33.663 31.823 0.232 0.000 1.021 158 V HN 0.140 nan 8.190 nan 0.000 0.435 159 I N 3.077 123.723 120.570 0.127 0.000 2.530 159 I HA 0.786 4.955 4.170 -0.000 0.000 0.297 159 I C 0.717 176.905 176.117 0.119 0.000 1.011 159 I CA -0.587 60.788 61.300 0.126 0.000 1.107 159 I CB 2.290 40.335 38.000 0.075 0.000 1.285 159 I HN 0.646 nan 8.210 nan 0.000 0.436 160 G N 1.510 110.395 108.800 0.141 0.000 2.388 160 G HA2 0.377 4.337 3.960 -0.000 0.000 0.330 160 G HA3 0.377 4.337 3.960 -0.000 0.000 0.330 160 G C 0.697 175.635 174.900 0.062 0.000 1.142 160 G CA -0.353 44.811 45.100 0.107 0.000 0.908 160 G HN 0.726 nan 8.290 nan 0.000 0.473 161 S N 1.280 116.991 115.700 0.018 0.000 2.419 161 S HA 0.093 4.563 4.470 -0.000 0.000 0.233 161 S C 2.128 176.712 174.600 -0.027 0.000 1.016 161 S CA 0.973 59.163 58.200 -0.017 0.000 0.974 161 S CB -0.751 62.420 63.200 -0.048 0.000 0.786 161 S HN 2.066 nan 8.310 nan 0.000 0.492 162 G N 2.089 110.866 108.800 -0.039 0.000 2.684 162 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.332 162 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.332 162 G C 0.831 175.719 174.900 -0.019 0.000 1.306 162 G CA 1.951 47.045 45.100 -0.011 0.000 1.002 162 G HN 1.311 nan 8.290 nan 0.000 0.545 163 T N -1.245 113.370 114.554 0.102 0.000 3.235 163 T HA 0.267 4.617 4.350 -0.000 0.000 0.251 163 T C 1.516 176.277 174.700 0.102 0.000 1.060 163 T CA 1.019 63.210 62.100 0.151 0.000 0.949 163 T CB 0.159 69.118 68.868 0.152 0.000 1.020 163 T HN 0.578 nan 8.240 nan 0.000 0.564 164 N N 1.230 119.973 118.700 0.072 0.000 2.043 164 N HA -0.086 4.654 4.740 -0.000 0.000 0.193 164 N C 1.584 177.123 175.510 0.048 0.000 1.037 164 N CA 1.261 54.350 53.050 0.066 0.000 0.851 164 N CB -0.424 38.093 38.487 0.050 0.000 1.027 164 N HN 0.359 nan 8.380 nan 0.000 0.422 165 L N 0.516 121.768 121.223 0.047 0.000 2.109 165 L HA -0.008 4.332 4.340 -0.000 0.000 0.207 165 L C 1.152 178.070 176.870 0.079 0.000 1.086 165 L CA 1.758 56.632 54.840 0.056 0.000 0.760 165 L CB -0.811 41.282 42.059 0.056 0.000 0.910 165 L HN 0.117 nan 8.230 nan 0.000 0.437 166 D N -0.970 119.497 120.400 0.112 0.000 2.178 166 D HA -0.127 4.513 4.640 -0.000 0.000 0.201 166 D C 2.273 178.634 176.300 0.102 0.000 0.980 166 D CA 1.304 55.373 54.000 0.116 0.000 0.842 166 D CB 0.061 40.943 40.800 0.136 0.000 0.948 166 D HN 0.310 nan 8.370 nan 0.000 0.472 167 S N -0.133 115.597 115.700 0.051 0.000 2.387 167 S HA -0.024 4.446 4.470 -0.000 0.000 0.226 167 S C 2.023 176.636 174.600 0.020 0.000 1.026 167 S CA 0.806 58.996 58.200 -0.017 0.000 0.972 167 S CB 0.001 63.098 63.200 -0.172 0.000 0.814 167 S HN 0.346 nan 8.310 nan 0.000 0.477 168 A N 1.889 124.719 122.820 0.017 0.000 1.898 168 A HA -0.048 4.272 4.320 -0.000 0.000 0.216 168 A C 2.114 179.742 177.584 0.073 0.000 1.181 168 A CA 1.063 53.112 52.037 0.021 0.000 0.620 168 A CB -0.391 18.620 19.000 0.018 0.000 0.819 168 A HN 0.370 nan 8.150 nan 0.000 0.442 169 R N -1.970 118.590 120.500 0.100 0.000 2.081 169 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 169 R C 1.991 178.383 176.300 0.155 0.000 1.131 169 R CA 1.595 57.774 56.100 0.132 0.000 0.960 169 R CB -0.465 29.904 30.300 0.115 0.000 0.856 169 R HN 0.611 nan 8.270 nan 0.000 0.436 170 F N 1.665 121.632 119.950 0.029 0.000 2.134 170 F HA -0.167 4.360 4.527 -0.000 0.000 0.299 170 F C 2.157 177.972 175.800 0.024 0.000 1.097 170 F CA 1.499 59.519 58.000 0.033 0.000 1.264 170 F CB 0.048 39.058 39.000 0.016 0.000 1.001 170 F HN -0.175 nan 8.300 nan 0.000 0.479 171 R N -1.251 119.319 120.500 0.118 0.000 2.115 171 R HA -0.191 4.149 4.340 -0.000 0.000 0.230 171 R C 2.155 178.407 176.300 -0.081 0.000 1.111 171 R CA 1.453 57.551 56.100 -0.004 0.000 0.976 171 R CB -0.837 29.453 30.300 -0.016 0.000 0.870 171 R HN 0.450 nan 8.270 nan 0.000 0.445 172 H N 1.031 120.027 119.070 -0.124 0.000 2.326 172 H HA -0.011 4.545 4.556 -0.000 0.000 0.301 172 H C 1.835 177.071 175.328 -0.153 0.000 1.081 172 H CA 1.491 57.456 56.048 -0.138 0.000 1.334 172 H CB -0.182 29.521 29.762 -0.097 0.000 1.385 172 H HN 0.044 nan 8.280 nan 0.000 0.504 173 L N -0.396 120.591 121.223 -0.393 0.000 2.093 173 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 173 L C 2.815 179.448 176.870 -0.396 0.000 1.085 173 L CA 1.574 56.145 54.840 -0.449 0.000 0.755 173 L CB -0.403 41.480 42.059 -0.293 0.000 0.904 173 L HN 0.414 nan 8.230 nan 0.000 0.435 174 M N -0.240 119.123 119.600 -0.395 0.000 2.117 174 M HA -0.139 4.341 4.480 -0.000 0.000 0.262 174 M C 2.123 178.329 176.300 -0.157 0.000 1.065 174 M CA 2.116 57.268 55.300 -0.248 0.000 1.114 174 M CB -0.408 32.056 32.600 -0.227 0.000 1.361 174 M HN 0.259 nan 8.290 nan 0.000 0.408 175 G N -0.090 108.597 108.800 -0.187 0.000 2.421 175 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 175 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 175 G C 1.275 176.078 174.900 -0.161 0.000 1.171 175 G CA 0.985 45.997 45.100 -0.147 0.000 0.775 175 G HN 0.586 nan 8.290 nan 0.000 0.543 176 E N -0.012 120.031 120.200 -0.262 0.000 2.118 176 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 176 E C 2.372 178.868 176.600 -0.173 0.000 0.992 176 E CA 0.925 57.187 56.400 -0.230 0.000 0.804 176 E CB -0.070 29.431 29.700 -0.332 0.000 0.741 176 E HN 0.437 nan 8.360 nan 0.000 0.458 177 K N 0.645 120.929 120.400 -0.194 0.000 2.057 177 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 177 K C 1.860 178.404 176.600 -0.093 0.000 1.050 177 K CA 0.852 57.034 56.287 -0.175 0.000 0.935 177 K CB 0.124 32.466 32.500 -0.263 0.000 0.715 177 K HN 0.093 nan 8.250 nan 0.000 0.439 178 L N -0.704 120.491 121.223 -0.045 0.000 2.567 178 L HA 0.194 4.534 4.340 -0.000 0.000 0.225 178 L C 0.900 177.768 176.870 -0.003 0.000 1.119 178 L CA 0.361 55.206 54.840 0.008 0.000 0.871 178 L CB 0.412 42.506 42.059 0.059 0.000 1.036 178 L HN 0.485 nan 8.230 nan 0.000 0.459 179 G N 1.928 110.711 108.800 -0.028 0.000 2.160 179 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 179 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 179 G C 0.078 174.979 174.900 0.002 0.000 1.022 179 G CA 0.567 45.656 45.100 -0.018 0.000 0.741 179 G HN 0.470 nan 8.290 nan 0.000 0.508 180 I N -4.210 116.360 120.570 0.000 0.000 3.074 180 I HA 0.760 4.930 4.170 -0.000 0.000 0.310 180 I C 0.263 176.398 176.117 0.030 0.000 1.153 180 I CA -1.852 59.468 61.300 0.033 0.000 0.993 180 I CB 1.436 39.464 38.000 0.045 0.000 1.237 180 I HN 0.047 nan 8.210 nan 0.000 0.443 181 H N 4.500 123.568 119.070 -0.003 0.000 2.928 181 H HA 0.184 4.740 4.556 -0.000 0.000 0.338 181 H C -1.721 173.595 175.328 -0.020 0.000 1.047 181 H CA -0.386 55.660 56.048 -0.002 0.000 1.435 181 H CB 1.035 30.799 29.762 0.003 0.000 1.428 181 H HN 0.364 nan 8.280 nan 0.000 0.590 182 P HA -0.217 nan 4.420 nan 0.000 0.220 182 P C 1.048 178.286 177.300 -0.104 0.000 1.144 182 P CA 1.700 64.659 63.100 -0.236 0.000 0.800 182 P CB 0.126 31.681 31.700 -0.242 0.000 0.772 183 S N -1.354 114.428 115.700 0.137 0.000 2.515 183 S HA -0.014 4.456 4.470 -0.000 0.000 0.231 183 S C 1.587 176.171 174.600 -0.028 0.000 0.987 183 S CA 0.459 58.735 58.200 0.126 0.000 0.936 183 S CB -0.896 62.463 63.200 0.265 0.000 0.766 183 S HN 0.100 nan 8.310 nan 0.000 0.528 184 N N 0.320 119.007 118.700 -0.021 0.000 2.299 184 N HA 0.186 4.926 4.740 -0.000 0.000 0.187 184 N C -0.545 174.832 175.510 -0.222 0.000 1.099 184 N CA 0.108 53.130 53.050 -0.047 0.000 0.867 184 N CB 0.141 38.668 38.487 0.067 0.000 0.974 184 N HN 0.368 nan 8.380 nan 0.000 0.477 185 C N 2.497 121.621 119.300 -0.293 0.000 2.285 185 C HA 0.345 4.805 4.460 -0.000 0.000 0.335 185 C C 0.133 174.888 174.990 -0.391 0.000 1.267 185 C CA -0.907 57.984 59.018 -0.212 0.000 1.762 185 C CB -0.484 27.206 27.740 -0.084 0.000 2.365 185 C HN 0.317 nan 8.230 nan 0.000 0.527 186 H N 1.506 120.631 119.070 0.092 0.000 2.459 186 H HA 0.672 5.228 4.556 -0.000 0.000 0.332 186 H C 0.237 175.631 175.328 0.111 0.000 1.094 186 H CA 0.043 56.136 56.048 0.076 0.000 1.224 186 H CB 2.006 31.842 29.762 0.122 0.000 1.449 186 H HN 0.937 nan 8.280 nan 0.000 0.484 187 G N 2.066 110.907 108.800 0.069 0.000 2.733 187 G HA2 0.327 4.287 3.960 -0.000 0.000 0.297 187 G HA3 0.327 4.287 3.960 -0.000 0.000 0.297 187 G C -2.152 172.512 174.900 -0.394 0.000 1.452 187 G CA -0.825 44.283 45.100 0.014 0.000 0.940 187 G HN 0.394 nan 8.290 nan 0.000 0.547 188 W N 1.093 122.217 121.300 -0.293 0.000 2.656 188 W HA 0.603 5.263 4.660 -0.000 0.000 0.327 188 W C -0.426 175.859 176.519 -0.389 0.000 1.041 188 W CA -0.839 56.352 57.345 -0.257 0.000 1.229 188 W CB 2.562 31.920 29.460 -0.170 0.000 1.397 188 W HN 0.341 nan 8.180 nan 0.000 0.479 189 V N 6.023 125.877 119.914 -0.101 0.000 2.378 189 V HA 0.487 4.607 4.120 -0.000 0.000 0.288 189 V C 0.260 176.371 176.094 0.029 0.000 1.016 189 V CA -0.768 61.468 62.300 -0.106 0.000 0.840 189 V CB 0.352 32.141 31.823 -0.056 0.000 0.994 189 V HN 0.524 nan 8.190 nan 0.000 0.431 190 I N 2.117 122.685 120.570 -0.003 0.000 3.522 190 I HA 1.078 5.248 4.170 -0.000 0.000 0.292 190 I C 0.749 176.875 176.117 0.016 0.000 1.147 190 I CA -0.233 61.083 61.300 0.027 0.000 1.032 190 I CB 1.805 39.795 38.000 -0.017 0.000 1.337 190 I HN 0.838 nan 8.210 nan 0.000 0.496 191 G N 1.304 110.113 108.800 0.016 0.000 2.498 191 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.245 191 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.245 191 G C -0.386 174.556 174.900 0.071 0.000 1.204 191 G CA 0.332 45.446 45.100 0.023 0.000 0.933 191 G HN 1.076 nan 8.290 nan 0.000 0.574 192 E N 1.003 121.244 120.200 0.068 0.000 2.290 192 E HA 0.244 4.594 4.350 -0.000 0.000 0.277 192 E C 0.594 177.263 176.600 0.115 0.000 1.035 192 E CA -0.407 56.049 56.400 0.093 0.000 0.873 192 E CB 0.125 29.864 29.700 0.065 0.000 1.029 192 E HN 0.567 nan 8.360 nan 0.000 0.419 193 H N 4.018 123.122 119.070 0.057 0.000 3.004 193 H HA 0.171 4.727 4.556 -0.000 0.000 0.316 193 H C 0.369 175.724 175.328 0.045 0.000 1.014 193 H CA 1.424 57.504 56.048 0.053 0.000 1.454 193 H CB 0.295 30.091 29.762 0.057 0.000 1.472 193 H HN 0.833 nan 8.280 nan 0.000 0.571 194 G N 4.898 113.418 108.800 -0.466 0.000 2.341 194 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.196 194 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.196 194 G C 0.442 175.255 174.900 -0.145 0.000 1.231 194 G CA 0.101 44.972 45.100 -0.383 0.000 1.155 194 G HN 0.543 nan 8.290 nan 0.000 0.529 195 D N 0.514 120.858 120.400 -0.092 0.000 2.133 195 D HA -0.022 4.618 4.640 -0.000 0.000 0.195 195 D C 2.458 178.784 176.300 0.043 0.000 0.997 195 D CA 1.963 55.950 54.000 -0.022 0.000 0.840 195 D CB -0.286 40.499 40.800 -0.024 0.000 0.947 195 D HN 0.305 nan 8.370 nan 0.000 0.452 196 S N -0.027 115.689 115.700 0.027 0.000 2.671 196 S HA 0.059 4.529 4.470 -0.000 0.000 0.220 196 S C 0.624 175.254 174.600 0.050 0.000 0.951 196 S CA -0.264 57.961 58.200 0.041 0.000 0.932 196 S CB -0.135 63.081 63.200 0.026 0.000 0.777 196 S HN 0.307 nan 8.310 nan 0.000 0.508 197 S N 1.057 116.809 115.700 0.086 0.000 2.584 197 S HA 0.393 4.863 4.470 -0.000 0.000 0.270 197 S C -0.078 174.549 174.600 0.045 0.000 1.346 197 S CA -0.598 57.661 58.200 0.097 0.000 1.018 197 S CB 0.722 64.008 63.200 0.144 0.000 0.899 197 S HN 0.039 nan 8.310 nan 0.000 0.542 198 V N 3.586 123.464 119.914 -0.061 0.000 2.409 198 V HA 0.475 4.595 4.120 -0.000 0.000 0.291 198 V C -2.246 173.626 176.094 -0.371 0.000 1.020 198 V CA -1.847 60.312 62.300 -0.236 0.000 0.848 198 V CB 1.428 33.139 31.823 -0.187 0.000 0.990 198 V HN 0.852 nan 8.190 nan 0.000 0.430 199 P HA 0.237 nan 4.420 nan 0.000 0.292 199 P C -0.453 176.241 177.300 -1.011 0.000 1.326 199 P CA -0.257 62.287 63.100 -0.927 0.000 0.787 199 P CB 1.603 32.526 31.700 -1.296 0.000 0.903 200 V N 5.313 124.832 119.914 -0.658 0.000 2.287 200 V HA 0.033 4.153 4.120 -0.000 0.000 0.246 200 V C 1.292 177.153 176.094 -0.389 0.000 1.165 200 V CA -0.143 61.894 62.300 -0.437 0.000 1.088 200 V CB -1.207 30.479 31.823 -0.229 0.000 1.242 200 V HN 0.624 nan 8.190 nan 0.000 0.497 201 W N 2.066 123.280 121.300 -0.143 0.000 2.313 201 W HA -0.265 4.395 4.660 -0.000 0.000 0.293 201 W C 2.640 179.029 176.519 -0.217 0.000 1.216 201 W CA 1.155 58.406 57.345 -0.158 0.000 1.223 201 W CB -0.372 29.017 29.460 -0.118 0.000 1.138 201 W HN 0.694 nan 8.180 nan 0.000 0.535 202 S N -0.363 115.335 115.700 -0.003 0.000 2.442 202 S HA -0.043 4.427 4.470 -0.000 0.000 0.236 202 S C 1.848 176.103 174.600 -0.575 0.000 1.007 202 S CA 1.191 59.288 58.200 -0.172 0.000 0.965 202 S CB -0.784 62.429 63.200 0.021 0.000 0.773 202 S HN 0.259 nan 8.310 nan 0.000 0.504 203 G N 0.687 109.296 108.800 -0.318 0.000 2.838 203 G HA2 0.293 4.253 3.960 -0.000 0.000 0.210 203 G HA3 0.293 4.253 3.960 -0.000 0.000 0.210 203 G C 0.236 175.040 174.900 -0.160 0.000 1.153 203 G CA -0.094 44.850 45.100 -0.260 0.000 0.778 203 G HN 0.430 nan 8.290 nan 0.000 0.539 204 V N 2.384 122.218 119.914 -0.133 0.000 2.458 204 V HA 0.266 4.386 4.120 -0.000 0.000 0.287 204 V C 0.139 176.200 176.094 -0.054 0.000 1.009 204 V CA 0.141 62.445 62.300 0.006 0.000 1.091 204 V CB -0.579 31.293 31.823 0.083 0.000 0.960 204 V HN 0.721 nan 8.190 nan 0.000 0.476 205 N N 3.319 122.064 118.700 0.074 0.000 3.020 205 N HA 0.697 5.437 4.740 -0.000 0.000 0.248 205 N C -1.757 173.871 175.510 0.196 0.000 1.480 205 N CA -0.916 52.193 53.050 0.099 0.000 0.874 205 N CB 2.389 40.927 38.487 0.086 0.000 1.433 205 N HN 0.152 nan 8.380 nan 0.000 0.530 206 V N 0.245 120.267 119.914 0.179 0.000 2.524 206 V HA 0.743 4.863 4.120 -0.000 0.000 0.297 206 V C 0.204 176.401 176.094 0.172 0.000 1.035 206 V CA -0.090 62.325 62.300 0.193 0.000 0.867 206 V CB 0.637 32.538 31.823 0.131 0.000 1.004 206 V HN 1.351 nan 8.190 nan 0.000 0.426 207 A N 3.998 126.934 122.820 0.194 0.000 2.832 207 A HA 0.042 4.362 4.320 -0.000 0.000 0.280 207 A C 1.797 179.446 177.584 0.108 0.000 1.464 207 A CA 1.495 53.610 52.037 0.131 0.000 0.804 207 A CB -1.564 17.498 19.000 0.104 0.000 1.020 207 A HN 2.688 nan 8.150 nan 0.000 0.563 208 G N -3.673 105.197 108.800 0.116 0.000 2.205 208 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.261 208 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.261 208 G C 0.432 175.441 174.900 0.181 0.000 0.980 208 G CA 0.487 45.661 45.100 0.123 0.000 0.632 208 G HN 1.876 nan 8.290 nan 0.000 0.533 209 V N 1.966 121.979 119.914 0.164 0.000 2.405 209 V HA 0.407 4.527 4.120 -0.000 0.000 0.264 209 V C 0.880 177.115 176.094 0.236 0.000 1.048 209 V CA -0.450 61.958 62.300 0.180 0.000 0.966 209 V CB 0.418 32.315 31.823 0.124 0.000 1.015 209 V HN 0.256 nan 8.190 nan 0.000 0.477 210 F N 4.558 124.525 119.950 0.028 0.000 2.590 210 F HA 0.011 4.538 4.527 -0.000 0.000 0.389 210 F C 1.165 176.961 175.800 -0.006 0.000 1.049 210 F CA -0.224 57.787 58.000 0.018 0.000 1.199 210 F CB 0.796 39.802 39.000 0.010 0.000 1.058 210 F HN 0.403 nan 8.300 nan 0.000 0.556 211 L N 3.244 124.487 121.223 0.034 0.000 2.270 211 L HA -0.125 4.215 4.340 -0.000 0.000 0.210 211 L C 2.245 179.069 176.870 -0.078 0.000 1.104 211 L CA 1.318 56.123 54.840 -0.059 0.000 0.804 211 L CB -0.701 41.218 42.059 -0.233 0.000 0.937 211 L HN 0.657 nan 8.230 nan 0.000 0.450 212 Q N -0.784 119.001 119.800 -0.024 0.000 2.369 212 Q HA -0.087 4.253 4.340 -0.000 0.000 0.206 212 Q C 2.043 178.111 176.000 0.113 0.000 0.963 212 Q CA 1.142 56.951 55.803 0.011 0.000 0.894 212 Q CB -0.077 28.704 28.738 0.072 0.000 0.965 212 Q HN 0.481 nan 8.270 nan 0.000 0.475 213 G N 0.733 109.662 108.800 0.215 0.000 2.403 213 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.216 213 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.216 213 G C 1.270 176.208 174.900 0.064 0.000 1.154 213 G CA 0.385 45.566 45.100 0.136 0.000 0.784 213 G HN 0.318 nan 8.290 nan 0.000 0.538 214 L N -0.220 121.038 121.223 0.058 0.000 2.341 214 L HA 0.169 4.509 4.340 -0.000 0.000 0.214 214 L C 0.824 177.706 176.870 0.021 0.000 1.115 214 L CA 0.393 55.255 54.840 0.037 0.000 0.820 214 L CB 0.048 42.133 42.059 0.045 0.000 0.944 214 L HN 0.196 nan 8.230 nan 0.000 0.452 215 N N -0.264 118.434 118.700 -0.004 0.000 2.710 215 N HA 0.132 4.872 4.740 -0.000 0.000 0.244 215 N C -1.986 173.494 175.510 -0.049 0.000 1.321 215 N CA -1.621 51.416 53.050 -0.021 0.000 0.758 215 N CB 0.977 39.452 38.487 -0.021 0.000 1.284 215 N HN -0.233 nan 8.380 nan 0.000 0.530 216 P HA -0.077 nan 4.420 nan 0.000 0.221 216 P C 0.063 177.333 177.300 -0.050 0.000 1.145 216 P CA 1.013 64.102 63.100 -0.019 0.000 0.795 216 P CB 0.497 32.198 31.700 0.001 0.000 0.775 217 D N -0.734 119.632 120.400 -0.056 0.000 2.349 217 D HA 0.018 4.658 4.640 -0.000 0.000 0.224 217 D C 1.190 177.406 176.300 -0.140 0.000 1.029 217 D CA 0.056 54.015 54.000 -0.068 0.000 0.879 217 D CB -0.649 40.130 40.800 -0.035 0.000 0.906 217 D HN 0.262 nan 8.370 nan 0.000 0.528 218 M N -0.033 119.440 119.600 -0.212 0.000 2.286 218 M HA 0.062 4.542 4.480 -0.000 0.000 0.365 218 M C 1.122 176.986 176.300 -0.726 0.000 1.443 218 M CA 1.211 56.254 55.300 -0.427 0.000 0.951 218 M CB 0.210 32.475 32.600 -0.558 0.000 1.961 218 M HN 0.281 nan 8.290 nan 0.000 0.468 219 G N 2.593 110.927 108.800 -0.777 0.000 2.199 219 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.254 219 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.254 219 G C 0.105 174.858 174.900 -0.245 0.000 0.982 219 G CA 0.625 45.207 45.100 -0.863 0.000 0.632 219 G HN 1.115 nan 8.290 nan 0.000 0.529 220 T N -3.028 111.424 114.554 -0.170 0.000 2.889 220 T HA 0.603 4.953 4.350 -0.000 0.000 0.278 220 T C 0.886 175.571 174.700 -0.025 0.000 0.995 220 T CA 0.367 62.436 62.100 -0.053 0.000 0.966 220 T CB 1.410 70.254 68.868 -0.041 0.000 1.237 220 T HN -0.118 nan 8.240 nan 0.000 0.591 221 D N 0.094 120.492 120.400 -0.003 0.000 2.219 221 D HA -0.051 4.589 4.640 -0.000 0.000 0.205 221 D C 1.704 178.003 176.300 -0.002 0.000 0.970 221 D CA 1.027 55.029 54.000 0.004 0.000 0.851 221 D CB 0.048 40.853 40.800 0.009 0.000 0.943 221 D HN 0.597 nan 8.370 nan 0.000 0.488 222 K N 0.612 121.007 120.400 -0.009 0.000 2.366 222 K HA -0.051 4.269 4.320 -0.000 0.000 0.198 222 K C 0.572 177.167 176.600 -0.008 0.000 1.044 222 K CA -0.033 56.249 56.287 -0.008 0.000 0.973 222 K CB 0.117 32.612 32.500 -0.009 0.000 0.767 222 K HN -0.030 nan 8.250 nan 0.000 0.475 223 D N 1.859 122.248 120.400 -0.017 0.000 2.451 223 D HA -0.057 4.582 4.640 -0.000 0.000 0.254 223 D C 0.659 176.968 176.300 0.014 0.000 1.204 223 D CA 0.402 54.400 54.000 -0.004 0.000 0.896 223 D CB 0.758 41.546 40.800 -0.019 0.000 1.136 223 D HN -0.144 nan 8.370 nan 0.000 0.499 224 K N 2.950 123.366 120.400 0.025 0.000 2.365 224 K HA -0.008 4.311 4.320 -0.000 0.000 0.197 224 K C 0.981 177.586 176.600 0.008 0.000 1.042 224 K CA 0.545 56.841 56.287 0.015 0.000 0.987 224 K CB 0.311 32.821 32.500 0.016 0.000 0.779 224 K HN 0.589 nan 8.250 nan 0.000 0.484 225 E N 0.807 121.029 120.200 0.036 0.000 2.474 225 E HA -0.050 4.299 4.350 -0.000 0.000 0.195 225 E C -0.566 175.946 176.600 -0.147 0.000 1.039 225 E CA -0.181 56.197 56.400 -0.037 0.000 0.881 225 E CB 0.102 29.832 29.700 0.050 0.000 0.970 225 E HN 0.078 nan 8.360 nan 0.000 0.486 226 D N -0.416 119.958 120.400 -0.043 0.000 2.697 226 D HA -0.197 4.443 4.640 -0.000 0.000 0.238 226 D C -0.323 175.937 176.300 -0.067 0.000 1.152 226 D CA 0.325 54.298 54.000 -0.044 0.000 0.666 226 D CB -1.229 39.536 40.800 -0.059 0.000 1.037 226 D HN 0.355 nan 8.370 nan 0.000 0.423 227 W N 0.561 121.793 121.300 -0.113 0.000 2.364 227 W HA -0.060 4.600 4.660 -0.000 0.000 0.281 227 W C 2.407 178.997 176.519 0.120 0.000 1.219 227 W CA 0.724 58.026 57.345 -0.071 0.000 1.220 227 W CB -0.063 29.198 29.460 -0.332 0.000 1.127 227 W HN 0.095 nan 8.180 nan 0.000 0.556 228 K N 0.417 120.967 120.400 0.249 0.000 2.211 228 K HA -0.160 4.160 4.320 -0.000 0.000 0.204 228 K C 2.009 178.807 176.600 0.331 0.000 1.047 228 K CA 1.724 58.234 56.287 0.372 0.000 0.935 228 K CB -0.851 31.784 32.500 0.224 0.000 0.728 228 K HN 0.313 nan 8.250 nan 0.000 0.452 229 S N -0.108 115.702 115.700 0.184 0.000 2.447 229 S HA -0.064 4.406 4.470 -0.000 0.000 0.233 229 S C 2.129 176.808 174.600 0.132 0.000 1.006 229 S CA 0.889 59.159 58.200 0.116 0.000 0.957 229 S CB -0.391 62.821 63.200 0.021 0.000 0.773 229 S HN -0.025 nan 8.310 nan 0.000 0.507 230 V N 2.135 122.166 119.914 0.194 0.000 2.323 230 V HA -0.161 3.959 4.120 -0.000 0.000 0.244 230 V C 2.767 179.054 176.094 0.323 0.000 1.041 230 V CA 1.982 64.389 62.300 0.179 0.000 1.025 230 V CB -1.000 30.934 31.823 0.185 0.000 0.656 230 V HN 0.692 nan 8.190 nan 0.000 0.451 231 H N 0.572 119.906 119.070 0.440 0.000 2.423 231 H HA -0.156 4.400 4.556 -0.000 0.000 0.297 231 H C 2.272 177.725 175.328 0.208 0.000 1.075 231 H CA 1.853 58.118 56.048 0.361 0.000 1.342 231 H CB 0.281 30.233 29.762 0.317 0.000 1.395 231 H HN 0.298 nan 8.280 nan 0.000 0.530 232 K N 0.871 121.385 120.400 0.190 0.000 2.155 232 K HA -0.033 4.287 4.320 -0.000 0.000 0.203 232 K C 2.386 178.996 176.600 0.017 0.000 1.052 232 K CA 0.994 57.330 56.287 0.080 0.000 0.948 232 K CB -0.379 32.196 32.500 0.125 0.000 0.728 232 K HN 0.290 nan 8.250 nan 0.000 0.448 233 M N -0.365 119.261 119.600 0.043 0.000 2.229 233 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 233 M C 1.823 178.133 176.300 0.017 0.000 1.063 233 M CA 1.015 56.332 55.300 0.030 0.000 1.114 233 M CB -0.003 32.610 32.600 0.022 0.000 1.387 233 M HN -0.042 nan 8.290 nan 0.000 0.420 234 V N 0.122 120.036 119.914 -0.001 0.000 2.237 234 V HA -0.233 3.887 4.120 -0.000 0.000 0.245 234 V C 2.431 178.488 176.094 -0.062 0.000 1.046 234 V CA 2.031 64.326 62.300 -0.009 0.000 1.007 234 V CB -0.903 30.920 31.823 -0.000 0.000 0.638 234 V HN 0.479 nan 8.190 nan 0.000 0.445 235 V N -1.489 118.321 119.914 -0.172 0.000 2.469 235 V HA -0.209 3.911 4.120 -0.000 0.000 0.251 235 V C 1.783 177.844 176.094 -0.054 0.000 1.064 235 V CA 2.347 64.558 62.300 -0.148 0.000 1.066 235 V CB -0.846 30.863 31.823 -0.190 0.000 0.667 235 V HN 0.493 nan 8.190 nan 0.000 0.461 236 D N 0.077 120.472 120.400 -0.009 0.000 2.340 236 D HA 0.113 4.753 4.640 -0.000 0.000 0.220 236 D C 2.253 178.628 176.300 0.124 0.000 1.039 236 D CA 0.890 54.934 54.000 0.073 0.000 0.866 236 D CB 0.524 41.379 40.800 0.092 0.000 0.913 236 D HN 0.505 nan 8.370 nan 0.000 0.523 237 S N 0.789 116.532 115.700 0.070 0.000 2.353 237 S HA -0.218 4.252 4.470 -0.000 0.000 0.222 237 S C 2.144 176.786 174.600 0.069 0.000 1.035 237 S CA 1.384 59.624 58.200 0.066 0.000 1.025 237 S CB -0.129 63.105 63.200 0.058 0.000 0.902 237 S HN 0.407 nan 8.310 nan 0.000 0.440 238 A N 0.668 123.537 122.820 0.082 0.000 1.883 238 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 238 A C 1.974 179.613 177.584 0.091 0.000 1.186 238 A CA 1.987 54.073 52.037 0.081 0.000 0.624 238 A CB -1.178 17.882 19.000 0.099 0.000 0.822 238 A HN 0.615 nan 8.150 nan 0.000 0.444 239 Y N 1.006 121.305 120.300 -0.001 0.000 2.114 239 Y HA -0.244 4.306 4.550 -0.000 0.000 0.282 239 Y C 2.307 178.201 175.900 -0.010 0.000 1.165 239 Y CA 2.297 60.394 58.100 -0.005 0.000 1.148 239 Y CB -0.192 38.263 38.460 -0.007 0.000 0.972 239 Y HN 0.385 nan 8.280 nan 0.000 0.504 240 E N -0.385 119.740 120.200 -0.125 0.000 2.072 240 E HA -0.149 4.201 4.350 -0.000 0.000 0.191 240 E C 2.456 178.946 176.600 -0.183 0.000 0.985 240 E CA 1.528 57.797 56.400 -0.219 0.000 0.801 240 E CB -0.590 29.079 29.700 -0.051 0.000 0.750 240 E HN 0.449 nan 8.360 nan 0.000 0.452 241 V N 1.753 121.604 119.914 -0.106 0.000 2.358 241 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 241 V C 2.428 178.426 176.094 -0.159 0.000 1.047 241 V CA 1.239 63.473 62.300 -0.110 0.000 1.035 241 V CB -0.442 31.340 31.823 -0.068 0.000 0.658 241 V HN 0.185 nan 8.190 nan 0.000 0.452 242 I N 0.830 121.317 120.570 -0.140 0.000 2.163 242 I HA -0.278 3.892 4.170 -0.000 0.000 0.243 242 I C 2.422 178.440 176.117 -0.164 0.000 1.085 242 I CA 2.095 63.319 61.300 -0.127 0.000 1.347 242 I CB -0.389 37.582 38.000 -0.049 0.000 1.044 242 I HN 0.412 nan 8.210 nan 0.000 0.408 243 K N 0.864 121.114 120.400 -0.250 0.000 2.487 243 K HA 0.028 4.348 4.320 -0.000 0.000 0.192 243 K C 1.500 177.997 176.600 -0.171 0.000 1.027 243 K CA 0.749 56.901 56.287 -0.226 0.000 1.054 243 K CB 0.114 32.411 32.500 -0.339 0.000 0.824 243 K HN 0.349 nan 8.250 nan 0.000 0.510 244 L N 0.792 121.916 121.223 -0.166 0.000 2.349 244 L HA 0.092 4.432 4.340 -0.000 0.000 0.200 244 L C 2.015 178.807 176.870 -0.130 0.000 1.064 244 L CA 0.555 55.318 54.840 -0.129 0.000 0.821 244 L CB 0.161 42.150 42.059 -0.116 0.000 1.027 244 L HN 0.243 nan 8.230 nan 0.000 0.476 245 K N -1.236 119.050 120.400 -0.189 0.000 2.402 245 K HA 0.399 4.719 4.320 -0.000 0.000 0.203 245 K C 1.150 177.564 176.600 -0.311 0.000 1.077 245 K CA 0.659 56.795 56.287 -0.251 0.000 1.051 245 K CB 1.335 33.627 32.500 -0.347 0.000 0.907 245 K HN 0.119 nan 8.250 nan 0.000 0.554 246 G N 0.866 109.527 108.800 -0.231 0.000 2.254 246 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.225 246 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.225 246 G C -0.127 174.780 174.900 0.012 0.000 1.003 246 G CA 0.288 45.342 45.100 -0.077 0.000 0.622 246 G HN 0.503 nan 8.290 nan 0.000 0.507 247 Y N -1.340 118.928 120.300 -0.053 0.000 2.818 247 Y HA 0.695 5.245 4.550 -0.000 0.000 0.341 247 Y C -0.299 175.554 175.900 -0.078 0.000 1.283 247 Y CA -0.580 57.483 58.100 -0.062 0.000 1.075 247 Y CB 0.425 38.838 38.460 -0.079 0.000 1.370 247 Y HN 0.796 nan 8.280 nan 0.000 0.448 248 T N -1.472 113.152 114.554 0.117 0.000 2.908 248 T HA 0.720 5.070 4.350 -0.000 0.000 0.290 248 T C -0.015 174.726 174.700 0.069 0.000 1.034 248 T CA 0.028 62.141 62.100 0.021 0.000 1.010 248 T CB 1.726 70.608 68.868 0.023 0.000 1.068 248 T HN 1.618 nan 8.240 nan 0.000 0.481 249 S N -0.089 115.562 115.700 -0.082 0.000 3.897 249 S HA 0.051 4.521 4.470 -0.000 0.000 0.214 249 S C 1.099 175.597 174.600 -0.171 0.000 1.102 249 S CA -0.445 57.630 58.200 -0.208 0.000 1.116 249 S CB -0.893 62.050 63.200 -0.428 0.000 1.288 249 S HN 0.766 nan 8.310 nan 0.000 0.458 250 W N 3.146 124.486 121.300 0.067 0.000 2.332 250 W HA 0.112 4.771 4.660 -0.000 0.000 0.321 250 W C 3.031 179.556 176.519 0.011 0.000 1.219 250 W CA 1.124 58.487 57.345 0.030 0.000 1.277 250 W CB -0.564 28.904 29.460 0.013 0.000 1.161 250 W HN 0.532 nan 8.180 nan 0.000 0.476 251 A N 0.542 123.496 122.820 0.223 0.000 1.908 251 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 251 A C 1.864 179.499 177.584 0.084 0.000 1.181 251 A CA 1.851 53.958 52.037 0.116 0.000 0.627 251 A CB -0.990 18.052 19.000 0.070 0.000 0.818 251 A HN 0.351 nan 8.150 nan 0.000 0.445 252 I N -0.489 120.122 120.570 0.068 0.000 2.252 252 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 252 I C 2.712 178.856 176.117 0.045 0.000 1.102 252 I CA 1.078 62.403 61.300 0.042 0.000 1.385 252 I CB -0.771 37.242 38.000 0.022 0.000 1.064 252 I HN 0.405 nan 8.210 nan 0.000 0.414 253 G N 0.873 109.712 108.800 0.066 0.000 2.418 253 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 253 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 253 G C 1.745 176.696 174.900 0.084 0.000 1.158 253 G CA 0.565 45.712 45.100 0.078 0.000 0.771 253 G HN 0.218 nan 8.290 nan 0.000 0.545 254 M N 0.655 120.316 119.600 0.102 0.000 2.159 254 M HA -0.051 4.429 4.480 -0.000 0.000 0.263 254 M C 2.855 179.185 176.300 0.050 0.000 1.063 254 M CA 1.429 56.776 55.300 0.077 0.000 1.110 254 M CB -0.225 32.420 32.600 0.075 0.000 1.374 254 M HN 0.353 nan 8.290 nan 0.000 0.411 255 S N 0.370 116.096 115.700 0.043 0.000 2.368 255 S HA -0.135 4.335 4.470 -0.000 0.000 0.225 255 S C 1.967 176.566 174.600 -0.002 0.000 1.030 255 S CA 1.495 59.709 58.200 0.023 0.000 0.999 255 S CB -0.143 63.070 63.200 0.022 0.000 0.844 255 S HN 0.494 nan 8.310 nan 0.000 0.459 256 A N 1.260 124.083 122.820 0.004 0.000 1.898 256 A HA 0.273 4.593 4.320 -0.000 0.000 0.216 256 A C 2.475 180.053 177.584 -0.009 0.000 1.181 256 A CA 1.737 53.769 52.037 -0.009 0.000 0.620 256 A CB -1.367 17.635 19.000 0.003 0.000 0.819 256 A HN 0.777 nan 8.150 nan 0.000 0.442 257 A N 0.031 122.859 122.820 0.012 0.000 1.933 257 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 257 A C 1.799 179.390 177.584 0.011 0.000 1.175 257 A CA 2.181 54.229 52.037 0.019 0.000 0.628 257 A CB -0.702 18.320 19.000 0.037 0.000 0.814 257 A HN 0.597 nan 8.150 nan 0.000 0.444 258 D N -0.202 120.203 120.400 0.008 0.000 2.097 258 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 258 D C 1.819 178.079 176.300 -0.067 0.000 0.989 258 D CA 1.336 55.345 54.000 0.015 0.000 0.827 258 D CB -0.195 40.633 40.800 0.046 0.000 0.966 258 D HN 0.422 nan 8.370 nan 0.000 0.456 259 L N -0.219 120.906 121.223 -0.163 0.000 2.083 259 L HA -0.159 4.181 4.340 -0.000 0.000 0.209 259 L C 2.652 179.454 176.870 -0.114 0.000 1.083 259 L CA 0.717 55.392 54.840 -0.275 0.000 0.752 259 L CB -0.450 41.479 42.059 -0.217 0.000 0.899 259 L HN 0.310 nan 8.230 nan 0.000 0.433 260 C N -0.723 118.547 119.300 -0.049 0.000 2.425 260 C HA -0.183 4.277 4.460 -0.000 0.000 0.277 260 C C 2.895 177.891 174.990 0.010 0.000 1.280 260 C CA 0.865 59.877 59.018 -0.010 0.000 1.744 260 C CB -0.707 27.035 27.740 0.003 0.000 1.989 260 C HN 0.562 nan 8.230 nan 0.000 0.491 261 Q N 0.827 120.638 119.800 0.018 0.000 2.084 261 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 261 Q C 2.246 178.281 176.000 0.059 0.000 0.978 261 Q CA 1.956 57.784 55.803 0.042 0.000 0.844 261 Q CB -0.120 28.650 28.738 0.053 0.000 0.898 261 Q HN 0.606 nan 8.270 nan 0.000 0.426 262 S N 0.373 116.120 115.700 0.078 0.000 2.368 262 S HA -0.129 4.341 4.470 -0.000 0.000 0.225 262 S C 1.819 176.467 174.600 0.080 0.000 1.030 262 S CA 1.276 59.550 58.200 0.122 0.000 0.999 262 S CB -0.204 63.140 63.200 0.240 0.000 0.844 262 S HN 0.377 nan 8.310 nan 0.000 0.459 263 I N 1.069 121.668 120.570 0.048 0.000 2.193 263 I HA -0.144 4.026 4.170 -0.000 0.000 0.240 263 I C 2.006 178.146 176.117 0.039 0.000 1.084 263 I CA 1.058 62.383 61.300 0.041 0.000 1.365 263 I CB -0.333 37.682 38.000 0.025 0.000 1.064 263 I HN 0.217 nan 8.210 nan 0.000 0.410 264 L N 0.360 121.604 121.223 0.035 0.000 2.093 264 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 264 L C 1.897 178.789 176.870 0.036 0.000 1.085 264 L CA 1.430 56.290 54.840 0.033 0.000 0.755 264 L CB -0.411 41.666 42.059 0.031 0.000 0.904 264 L HN 0.172 nan 8.230 nan 0.000 0.435 265 K N -0.184 120.241 120.400 0.041 0.000 2.387 265 K HA 0.057 4.377 4.320 -0.000 0.000 0.198 265 K C 0.109 176.734 176.600 0.042 0.000 1.022 265 K CA -0.097 56.214 56.287 0.040 0.000 1.128 265 K CB -0.033 32.493 32.500 0.043 0.000 0.853 265 K HN 0.227 nan 8.250 nan 0.000 0.523 266 N N 1.580 120.306 118.700 0.044 0.000 2.705 266 N HA -0.195 4.545 4.740 -0.000 0.000 0.255 266 N C 0.295 175.833 175.510 0.047 0.000 1.008 266 N CA -0.237 52.839 53.050 0.043 0.000 0.742 266 N CB -0.628 37.880 38.487 0.034 0.000 0.906 266 N HN 0.269 nan 8.380 nan 0.000 0.541 267 L N 0.166 121.425 121.223 0.060 0.000 2.395 267 L HA 0.044 4.384 4.340 -0.000 0.000 0.218 267 L C 1.071 177.975 176.870 0.056 0.000 1.130 267 L CA 0.302 55.178 54.840 0.061 0.000 0.826 267 L CB -0.144 41.963 42.059 0.080 0.000 0.941 267 L HN 0.311 nan 8.230 nan 0.000 0.451 268 R N 0.645 121.182 120.500 0.062 0.000 3.422 268 R HA -0.151 4.189 4.340 -0.000 0.000 0.267 268 R C -0.298 176.031 176.300 0.048 0.000 1.074 268 R CA 0.696 56.826 56.100 0.051 0.000 0.718 268 R CB -2.292 28.027 30.300 0.032 0.000 1.157 268 R HN 0.430 nan 8.270 nan 0.000 0.440 269 K N -0.192 120.251 120.400 0.071 0.000 2.098 269 K HA 0.331 4.651 4.320 -0.000 0.000 0.261 269 K C 0.325 176.910 176.600 -0.025 0.000 0.987 269 K CA -0.498 55.796 56.287 0.012 0.000 0.916 269 K CB 1.705 34.205 32.500 -0.001 0.000 1.039 269 K HN 0.232 nan 8.250 nan 0.000 0.455 270 C N 3.876 123.123 119.300 -0.088 0.000 2.394 270 C HA 0.292 4.752 4.460 -0.000 0.000 0.362 270 C C -0.598 174.342 174.990 -0.082 0.000 1.268 270 C CA -0.183 58.826 59.018 -0.015 0.000 1.828 270 C CB -1.155 26.614 27.740 0.050 0.000 2.442 270 C HN 0.633 nan 8.230 nan 0.000 0.549 271 H N 5.581 124.798 119.070 0.245 0.000 2.806 271 H HA 0.401 4.957 4.556 -0.000 0.000 0.367 271 H C -2.499 173.015 175.328 0.311 0.000 1.136 271 H CA -1.396 54.807 56.048 0.257 0.000 1.178 271 H CB 2.187 32.030 29.762 0.135 0.000 1.718 271 H HN 0.478 nan 8.280 nan 0.000 0.540 272 P HA 0.073 nan 4.420 nan 0.000 0.262 272 P C -0.274 177.160 177.300 0.222 0.000 1.620 272 P CA -0.280 63.057 63.100 0.396 0.000 1.089 272 P CB 0.366 32.321 31.700 0.425 0.000 1.601 273 V N 0.376 120.392 119.914 0.170 0.000 2.919 273 V HA 0.603 4.723 4.120 -0.000 0.000 0.316 273 V C 0.278 176.429 176.094 0.094 0.000 1.077 273 V CA -1.224 61.145 62.300 0.115 0.000 0.977 273 V CB 1.710 33.592 31.823 0.098 0.000 1.039 273 V HN 0.313 nan 8.190 nan 0.000 0.441 274 S N 1.293 117.059 115.700 0.111 0.000 2.481 274 S HA 0.577 5.047 4.470 -0.000 0.000 0.276 274 S C -0.122 174.588 174.600 0.184 0.000 1.247 274 S CA 0.348 58.641 58.200 0.156 0.000 1.053 274 S CB -0.123 63.199 63.200 0.203 0.000 0.925 274 S HN 1.302 nan 8.310 nan 0.000 0.491 275 T N 3.908 118.462 114.554 0.001 0.000 2.816 275 T HA 0.427 4.777 4.350 -0.000 0.000 0.299 275 T C -1.224 172.893 174.700 -0.972 0.000 1.230 275 T CA -0.752 61.114 62.100 -0.389 0.000 1.007 275 T CB 0.749 69.454 68.868 -0.271 0.000 1.289 275 T HN 0.530 nan 8.240 nan 0.000 0.508 276 L N 3.709 123.956 121.223 -1.626 0.000 2.513 276 L HA 0.355 4.694 4.340 -0.000 0.000 0.272 276 L C 0.931 177.480 176.870 -0.536 0.000 1.187 276 L CA 0.691 54.781 54.840 -1.250 0.000 0.895 276 L CB 0.661 42.067 42.059 -1.089 0.000 1.147 276 L HN 0.538 nan 8.230 nan 0.000 0.483 277 V N 1.743 121.468 119.914 -0.314 0.000 3.276 277 V HA 0.272 4.392 4.120 -0.000 0.000 0.319 277 V C 0.783 176.813 176.094 -0.107 0.000 1.427 277 V CA -0.534 61.671 62.300 -0.159 0.000 1.102 277 V CB -0.778 31.004 31.823 -0.068 0.000 1.020 277 V HN 0.795 nan 8.190 nan 0.000 0.456 278 K N 1.855 122.184 120.400 -0.119 0.000 2.491 278 K HA 0.332 4.652 4.320 -0.000 0.000 0.279 278 K C 1.261 177.811 176.600 -0.083 0.000 1.026 278 K CA 1.399 57.629 56.287 -0.095 0.000 1.070 278 K CB -0.062 32.390 32.500 -0.079 0.000 0.887 278 K HN 0.934 nan 8.250 nan 0.000 0.481 279 G N 3.375 112.126 108.800 -0.081 0.000 2.176 279 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.232 279 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.232 279 G C -0.136 174.704 174.900 -0.100 0.000 0.986 279 G CA 0.141 45.193 45.100 -0.080 0.000 0.643 279 G HN 0.554 nan 8.290 nan 0.000 0.522 280 M N 0.123 119.663 119.600 -0.100 0.000 2.383 280 M HA 0.523 5.003 4.480 -0.000 0.000 0.325 280 M C 0.831 177.036 176.300 -0.157 0.000 1.092 280 M CA -0.961 54.220 55.300 -0.199 0.000 0.961 280 M CB 1.395 33.918 32.600 -0.128 0.000 1.672 280 M HN 0.263 nan 8.290 nan 0.000 0.438 281 H N 0.940 119.999 119.070 -0.020 0.000 2.884 281 H HA -0.201 4.355 4.556 -0.000 0.000 0.289 281 H C 1.052 176.360 175.328 -0.033 0.000 1.142 281 H CA 1.383 57.415 56.048 -0.026 0.000 1.158 281 H CB -1.682 28.068 29.762 -0.019 0.000 1.325 281 H HN 1.229 nan 8.280 nan 0.000 0.366 282 G N -1.499 107.304 108.800 0.004 0.000 2.194 282 G HA2 -0.312 3.647 3.960 -0.000 0.000 0.236 282 G HA3 -0.312 3.647 3.960 -0.000 0.000 0.236 282 G C 0.334 175.221 174.900 -0.023 0.000 0.987 282 G CA 0.109 45.203 45.100 -0.009 0.000 0.635 282 G HN 0.464 nan 8.290 nan 0.000 0.520 283 V N 1.718 121.621 119.914 -0.018 0.000 2.585 283 V HA 0.254 4.374 4.120 -0.000 0.000 0.296 283 V C 1.069 177.109 176.094 -0.091 0.000 1.035 283 V CA 0.595 62.867 62.300 -0.047 0.000 1.084 283 V CB 1.387 33.191 31.823 -0.031 0.000 0.953 283 V HN 0.382 nan 8.190 nan 0.000 0.483 284 N N 2.188 120.805 118.700 -0.138 0.000 2.171 284 N HA 0.123 4.863 4.740 -0.000 0.000 0.212 284 N C 0.082 175.417 175.510 -0.292 0.000 1.184 284 N CA -0.021 52.925 53.050 -0.173 0.000 0.888 284 N CB 1.267 39.666 38.487 -0.147 0.000 1.038 284 N HN 0.727 nan 8.380 nan 0.000 0.517 285 E N 0.446 120.401 120.200 -0.408 0.000 2.249 285 E HA 0.277 4.627 4.350 -0.000 0.000 0.263 285 E C -0.468 175.871 176.600 -0.434 0.000 0.950 285 E CA -0.526 55.421 56.400 -0.754 0.000 0.827 285 E CB 1.255 30.084 29.700 -1.452 0.000 1.220 285 E HN -0.038 nan 8.360 nan 0.000 0.411 286 E N 1.171 121.141 120.200 -0.384 0.000 1.791 286 E HA 0.204 4.554 4.350 -0.000 0.000 0.263 286 E C -0.531 176.192 176.600 0.204 0.000 1.213 286 E CA -0.231 56.241 56.400 0.121 0.000 0.991 286 E CB -0.046 29.967 29.700 0.521 0.000 1.068 286 E HN 0.317 nan 8.360 nan 0.000 0.417 287 V N -0.443 119.555 119.914 0.141 0.000 3.040 287 V HA 0.593 4.713 4.120 -0.000 0.000 0.312 287 V C -0.745 175.533 176.094 0.306 0.000 1.115 287 V CA -1.133 61.294 62.300 0.210 0.000 0.998 287 V CB 1.427 33.318 31.823 0.113 0.000 1.042 287 V HN 0.166 nan 8.190 nan 0.000 0.433 288 F N 2.660 122.649 119.950 0.066 0.000 2.427 288 F HA 0.859 5.386 4.527 -0.000 0.000 0.346 288 F C 0.003 175.832 175.800 0.047 0.000 1.120 288 F CA -0.859 57.173 58.000 0.052 0.000 1.033 288 F CB 1.542 40.596 39.000 0.091 0.000 1.126 288 F HN 0.415 nan 8.300 nan 0.000 0.462 289 L N 1.048 122.354 121.223 0.138 0.000 2.341 289 L HA 0.500 4.840 4.340 -0.000 0.000 0.254 289 L C -0.377 176.539 176.870 0.078 0.000 1.040 289 L CA -0.987 53.917 54.840 0.106 0.000 0.837 289 L CB 2.420 44.517 42.059 0.063 0.000 1.425 289 L HN 0.323 nan 8.230 nan 0.000 0.414 290 S N 0.816 116.566 115.700 0.083 0.000 2.513 290 S HA 0.663 5.133 4.470 -0.000 0.000 0.276 290 S C -0.581 174.049 174.600 0.050 0.000 1.254 290 S CA -0.545 57.703 58.200 0.080 0.000 1.053 290 S CB 1.120 64.386 63.200 0.110 0.000 0.958 290 S HN 0.387 nan 8.310 nan 0.000 0.491 291 V N 1.268 121.206 119.914 0.040 0.000 3.178 291 V HA 0.711 4.831 4.120 -0.000 0.000 0.302 291 V C -2.990 173.107 176.094 0.005 0.000 1.262 291 V CA -2.790 59.510 62.300 0.001 0.000 1.030 291 V CB 1.791 33.595 31.823 -0.032 0.000 1.074 291 V HN 0.587 nan 8.190 nan 0.000 0.438 292 P HA 0.314 nan 4.420 nan 0.000 0.271 292 P C -0.587 176.657 177.300 -0.093 0.000 1.226 292 P CA 0.242 63.269 63.100 -0.121 0.000 0.765 292 P CB 0.581 31.948 31.700 -0.555 0.000 0.835 293 C N 4.476 123.779 119.300 0.006 0.000 2.889 293 C HA 0.561 5.021 4.460 -0.000 0.000 0.307 293 C C 0.136 175.148 174.990 0.037 0.000 1.251 293 C CA -0.731 58.282 59.018 -0.008 0.000 1.593 293 C CB 1.625 29.370 27.740 0.008 0.000 2.104 293 C HN 0.442 nan 8.230 nan 0.000 0.476 294 I N 2.632 123.210 120.570 0.014 0.000 2.331 294 I HA 0.463 4.633 4.170 -0.000 0.000 0.292 294 I C -0.266 175.890 176.117 0.065 0.000 0.998 294 I CA -0.124 61.199 61.300 0.037 0.000 1.267 294 I CB 0.468 38.471 38.000 0.005 0.000 1.386 294 I HN 0.475 nan 8.210 nan 0.000 0.476 295 L N 5.642 126.936 121.223 0.118 0.000 2.346 295 L HA 0.888 5.228 4.340 -0.000 0.000 0.276 295 L C 0.473 177.399 176.870 0.092 0.000 1.006 295 L CA -0.327 54.580 54.840 0.111 0.000 0.817 295 L CB 2.076 44.225 42.059 0.151 0.000 1.272 295 L HN 0.758 nan 8.230 nan 0.000 0.421 296 G N 0.760 109.598 108.800 0.064 0.000 2.815 296 G HA2 0.169 4.129 3.960 -0.000 0.000 0.305 296 G HA3 0.169 4.129 3.960 -0.000 0.000 0.305 296 G C -0.013 174.914 174.900 0.044 0.000 1.277 296 G CA -0.339 44.793 45.100 0.054 0.000 0.795 296 G HN 0.601 nan 8.290 nan 0.000 0.528 297 N N -0.524 118.199 118.700 0.038 0.000 2.571 297 N HA 0.025 4.765 4.740 -0.000 0.000 0.189 297 N C 1.269 176.800 175.510 0.034 0.000 1.154 297 N CA 1.284 54.355 53.050 0.035 0.000 0.907 297 N CB 0.439 38.946 38.487 0.032 0.000 0.977 297 N HN 0.157 nan 8.380 nan 0.000 0.449 298 S N -1.354 114.366 115.700 0.033 0.000 2.540 298 S HA 0.488 4.958 4.470 -0.000 0.000 0.218 298 S C 0.945 175.565 174.600 0.034 0.000 0.977 298 S CA 0.049 58.268 58.200 0.032 0.000 0.918 298 S CB 0.079 63.296 63.200 0.027 0.000 0.806 298 S HN 0.843 nan 8.310 nan 0.000 0.496 299 G N 1.624 110.446 108.800 0.036 0.000 2.475 299 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.223 299 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.223 299 G C -0.610 174.310 174.900 0.034 0.000 1.201 299 G CA -0.498 44.625 45.100 0.038 0.000 0.962 299 G HN 0.377 nan 8.290 nan 0.000 0.586 300 L N 2.441 123.679 121.223 0.026 0.000 2.356 300 L HA 0.494 4.834 4.340 -0.000 0.000 0.282 300 L C 2.106 178.973 176.870 -0.006 0.000 1.132 300 L CA 0.612 55.460 54.840 0.012 0.000 0.923 300 L CB 0.375 42.433 42.059 -0.001 0.000 1.278 300 L HN 0.970 nan 8.230 nan 0.000 0.436 301 T N -0.767 113.787 114.554 0.000 0.000 3.054 301 T HA 0.169 4.519 4.350 -0.000 0.000 0.259 301 T C 0.362 175.046 174.700 -0.026 0.000 1.092 301 T CA 0.056 62.152 62.100 -0.007 0.000 1.121 301 T CB 0.187 69.057 68.868 0.004 0.000 0.912 301 T HN 0.457 nan 8.240 nan 0.000 0.489 302 D N 0.300 120.678 120.400 -0.036 0.000 2.756 302 D HA 0.542 5.182 4.640 -0.000 0.000 0.226 302 D C -1.457 174.785 176.300 -0.096 0.000 1.186 302 D CA -0.475 53.487 54.000 -0.062 0.000 0.845 302 D CB 3.036 43.806 40.800 -0.049 0.000 1.610 302 D HN 0.027 nan 8.370 nan 0.000 0.465 303 V N 1.106 120.926 119.914 -0.156 0.000 2.604 303 V HA 0.333 4.453 4.120 -0.000 0.000 0.305 303 V C 0.096 176.003 176.094 -0.313 0.000 1.043 303 V CA -0.827 61.337 62.300 -0.227 0.000 0.888 303 V CB 2.171 33.823 31.823 -0.284 0.000 0.995 303 V HN 0.328 nan 8.190 nan 0.000 0.429 304 V N 3.857 123.604 119.914 -0.279 0.000 2.465 304 V HA 0.327 4.447 4.120 -0.000 0.000 0.279 304 V C -0.101 175.816 176.094 -0.295 0.000 1.045 304 V CA -0.611 61.532 62.300 -0.262 0.000 0.938 304 V CB 1.033 32.713 31.823 -0.238 0.000 0.986 304 V HN 0.765 nan 8.190 nan 0.000 0.467 305 H N 5.830 124.852 119.070 -0.080 0.000 2.741 305 H HA 0.402 4.958 4.556 -0.000 0.000 0.282 305 H C 0.026 175.336 175.328 -0.030 0.000 1.122 305 H CA -0.123 55.895 56.048 -0.049 0.000 1.293 305 H CB 0.702 30.417 29.762 -0.079 0.000 1.415 305 H HN 0.543 nan 8.280 nan 0.000 0.472 306 M N 1.675 121.339 119.600 0.107 0.000 2.242 306 M HA 0.073 4.553 4.480 -0.000 0.000 0.344 306 M C 0.921 177.280 176.300 0.097 0.000 1.140 306 M CA -0.244 55.066 55.300 0.018 0.000 1.160 306 M CB 0.851 33.396 32.600 -0.091 0.000 1.491 306 M HN 0.419 nan 8.290 nan 0.000 0.459 307 T N 3.125 117.703 114.554 0.039 0.000 2.727 307 T HA 0.582 4.931 4.350 -0.000 0.000 0.298 307 T C -0.559 174.157 174.700 0.026 0.000 0.942 307 T CA -0.721 61.410 62.100 0.051 0.000 0.997 307 T CB -0.237 68.652 68.868 0.035 0.000 0.917 307 T HN 0.531 nan 8.240 nan 0.000 0.487 308 L N 2.431 123.672 121.223 0.030 0.000 2.334 308 L HA 0.640 4.980 4.340 -0.000 0.000 0.270 308 L C 0.322 177.193 176.870 0.001 0.000 1.018 308 L CA -1.601 53.223 54.840 -0.027 0.000 0.811 308 L CB 1.317 43.299 42.059 -0.128 0.000 1.271 308 L HN 0.386 nan 8.230 nan 0.000 0.443 309 K N 0.273 120.670 120.400 -0.006 0.000 2.326 309 K HA 0.074 4.394 4.320 -0.000 0.000 0.275 309 K C 1.118 177.721 176.600 0.005 0.000 1.018 309 K CA 0.236 56.530 56.287 0.012 0.000 0.962 309 K CB 1.122 33.636 32.500 0.024 0.000 0.953 309 K HN 0.664 nan 8.250 nan 0.000 0.475 310 S N 1.739 117.447 115.700 0.013 0.000 2.407 310 S HA -0.268 4.202 4.470 -0.000 0.000 0.235 310 S C 0.999 175.603 174.600 0.006 0.000 1.036 310 S CA 1.812 60.019 58.200 0.012 0.000 1.013 310 S CB -0.293 62.914 63.200 0.012 0.000 0.820 310 S HN 0.647 nan 8.310 nan 0.000 0.476 311 D N 1.575 121.979 120.400 0.007 0.000 2.117 311 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 311 D C 2.029 178.323 176.300 -0.011 0.000 0.987 311 D CA 1.504 55.507 54.000 0.006 0.000 0.829 311 D CB -0.273 40.538 40.800 0.018 0.000 0.961 311 D HN 0.661 nan 8.370 nan 0.000 0.460 312 E N 0.975 121.159 120.200 -0.026 0.000 2.072 312 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 312 E C 2.057 178.610 176.600 -0.079 0.000 0.985 312 E CA 0.701 57.062 56.400 -0.066 0.000 0.801 312 E CB 0.024 29.668 29.700 -0.095 0.000 0.750 312 E HN 0.370 nan 8.360 nan 0.000 0.452 313 E N 0.709 120.873 120.200 -0.060 0.000 2.153 313 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 313 E C 1.909 178.502 176.600 -0.012 0.000 0.988 313 E CA 0.717 57.094 56.400 -0.039 0.000 0.811 313 E CB 0.027 29.742 29.700 0.026 0.000 0.746 313 E HN -0.033 nan 8.360 nan 0.000 0.466 314 K N 1.213 121.608 120.400 -0.008 0.000 2.097 314 K HA -0.146 4.174 4.320 -0.000 0.000 0.206 314 K C 2.035 178.634 176.600 -0.003 0.000 1.049 314 K CA 1.268 57.555 56.287 -0.000 0.000 0.933 314 K CB -0.163 32.339 32.500 0.003 0.000 0.717 314 K HN 0.163 nan 8.250 nan 0.000 0.442 315 Q N -0.214 119.578 119.800 -0.014 0.000 2.119 315 Q HA -0.040 4.300 4.340 -0.000 0.000 0.201 315 Q C 2.022 178.016 176.000 -0.011 0.000 0.972 315 Q CA 1.067 56.862 55.803 -0.013 0.000 0.847 315 Q CB -0.107 28.614 28.738 -0.027 0.000 0.903 315 Q HN 0.246 nan 8.270 nan 0.000 0.433 316 L N -0.085 121.124 121.223 -0.024 0.000 2.093 316 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 316 L C 2.286 179.162 176.870 0.010 0.000 1.085 316 L CA 0.692 55.523 54.840 -0.014 0.000 0.755 316 L CB -0.403 41.633 42.059 -0.039 0.000 0.904 316 L HN 0.097 nan 8.230 nan 0.000 0.435 317 V N -0.085 119.836 119.914 0.011 0.000 2.379 317 V HA -0.248 3.871 4.120 -0.000 0.000 0.245 317 V C 2.562 178.666 176.094 0.017 0.000 1.044 317 V CA 1.569 63.877 62.300 0.013 0.000 1.036 317 V CB -0.500 31.329 31.823 0.010 0.000 0.664 317 V HN 0.423 nan 8.190 nan 0.000 0.453 318 K N 0.159 120.569 120.400 0.017 0.000 2.063 318 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 318 K C 2.355 178.975 176.600 0.032 0.000 1.048 318 K CA 1.899 58.200 56.287 0.023 0.000 0.928 318 K CB -0.167 32.344 32.500 0.018 0.000 0.713 318 K HN 0.444 nan 8.250 nan 0.000 0.442 319 S N 0.580 116.298 115.700 0.030 0.000 2.348 319 S HA -0.139 4.331 4.470 -0.000 0.000 0.221 319 S C 2.049 176.682 174.600 0.055 0.000 1.033 319 S CA 1.206 59.430 58.200 0.040 0.000 1.010 319 S CB -0.337 62.886 63.200 0.037 0.000 0.891 319 S HN 0.535 nan 8.310 nan 0.000 0.442 320 A N 1.531 124.380 122.820 0.049 0.000 1.892 320 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 320 A C 1.994 179.633 177.584 0.091 0.000 1.188 320 A CA 1.928 53.999 52.037 0.055 0.000 0.631 320 A CB -0.731 18.278 19.000 0.015 0.000 0.822 320 A HN 0.582 nan 8.150 nan 0.000 0.447 321 E N -1.170 119.076 120.200 0.076 0.000 2.110 321 E HA -0.119 4.231 4.350 -0.000 0.000 0.193 321 E C 2.104 178.779 176.600 0.126 0.000 0.988 321 E CA 1.556 58.022 56.400 0.111 0.000 0.804 321 E CB -0.256 29.487 29.700 0.071 0.000 0.745 321 E HN 0.640 nan 8.360 nan 0.000 0.458 322 T N 1.288 115.892 114.554 0.084 0.000 2.777 322 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 322 T C 1.923 176.664 174.700 0.069 0.000 1.040 322 T CA 0.737 62.876 62.100 0.064 0.000 1.141 322 T CB -0.125 68.770 68.868 0.045 0.000 0.868 322 T HN 0.078 nan 8.240 nan 0.000 0.444 323 L N -0.370 120.905 121.223 0.088 0.000 2.027 323 L HA -0.042 4.298 4.340 -0.000 0.000 0.206 323 L C 2.544 179.473 176.870 0.099 0.000 1.074 323 L CA 1.327 56.215 54.840 0.079 0.000 0.745 323 L CB -0.496 41.617 42.059 0.091 0.000 0.898 323 L HN 0.470 nan 8.230 nan 0.000 0.433 324 W N 1.215 122.476 121.300 -0.065 0.000 2.363 324 W HA -0.169 4.491 4.660 -0.000 0.000 0.296 324 W C 2.045 178.535 176.519 -0.049 0.000 1.212 324 W CA 1.395 58.693 57.345 -0.078 0.000 1.260 324 W CB -0.173 29.257 29.460 -0.050 0.000 1.131 324 W HN 0.222 nan 8.180 nan 0.000 0.530 325 G N 0.477 109.305 108.800 0.046 0.000 2.442 325 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.219 325 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.219 325 G C 1.321 176.147 174.900 -0.124 0.000 1.141 325 G CA 1.522 46.590 45.100 -0.055 0.000 0.763 325 G HN 0.228 nan 8.290 nan 0.000 0.554 326 V N 0.108 119.964 119.914 -0.096 0.000 2.535 326 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 326 V C 2.785 178.786 176.094 -0.155 0.000 1.045 326 V CA 1.774 64.014 62.300 -0.099 0.000 1.058 326 V CB -0.457 31.334 31.823 -0.053 0.000 0.689 326 V HN 0.392 nan 8.190 nan 0.000 0.461 327 Q N 0.278 119.945 119.800 -0.221 0.000 2.096 327 Q HA -0.231 4.109 4.340 -0.000 0.000 0.204 327 Q C 2.243 178.031 176.000 -0.354 0.000 0.982 327 Q CA 1.536 57.178 55.803 -0.269 0.000 0.850 327 Q CB -0.260 28.246 28.738 -0.387 0.000 0.901 327 Q HN 0.583 nan 8.270 nan 0.000 0.422 328 K N 0.445 120.515 120.400 -0.550 0.000 2.280 328 K HA -0.134 4.186 4.320 -0.000 0.000 0.202 328 K C 0.796 177.252 176.600 -0.240 0.000 1.047 328 K CA 1.098 57.106 56.287 -0.464 0.000 0.942 328 K CB 0.104 32.293 32.500 -0.518 0.000 0.739 328 K HN 0.129 nan 8.250 nan 0.000 0.457 329 D N 0.166 120.452 120.400 -0.190 0.000 2.339 329 D HA 0.098 4.738 4.640 -0.000 0.000 0.217 329 D C -0.000 176.244 176.300 -0.093 0.000 1.050 329 D CA 0.264 54.193 54.000 -0.118 0.000 0.856 329 D CB 0.234 40.977 40.800 -0.095 0.000 0.922 329 D HN 0.029 nan 8.370 nan 0.000 0.518 330 L N -0.225 120.939 121.223 -0.099 0.000 2.421 330 L HA 0.373 4.713 4.340 -0.000 0.000 0.263 330 L C 0.369 177.201 176.870 -0.062 0.000 1.122 330 L CA -0.234 54.564 54.840 -0.070 0.000 0.804 330 L CB 1.303 43.329 42.059 -0.054 0.000 1.150 330 L HN -0.255 nan 8.230 nan 0.000 0.457 331 T N 2.879 117.400 114.554 -0.055 0.000 2.963 331 T HA 0.445 4.795 4.350 -0.000 0.000 0.343 331 T C 0.199 174.863 174.700 -0.060 0.000 1.146 331 T CA -0.449 61.618 62.100 -0.054 0.000 1.016 331 T CB 0.327 69.165 68.868 -0.050 0.000 1.046 331 T HN 0.263 nan 8.240 nan 0.000 0.496 332 L N 0.000 121.186 121.223 -0.061 0.000 2.949 332 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 332 L CA 0.000 54.796 54.840 -0.073 0.000 0.813 332 L CB 0.000 42.014 42.059 -0.075 0.000 0.961 332 L HN 0.000 nan 8.230 nan 0.000 0.502