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 2dyt_1_A DATA FIRST_RESID 21 DATA SEQUENCE TFLTTGQITP EEFVQAGDYL CHMFPTWKWN EESSDISYRD FLPKNKQFLI DATA SEQUENCE IRKVPCDKRA EQCXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXID DIDELIQDME IKXXXXXXXX XXXXXXXXXX XXMAQERYYD DATA SEQUENCE LYIAYSTSYR VPKMYIVGFN SNGSPLSPEQ MFEDISADYR TKTATIEKLP DATA SEQUENCE FYKNSVLSVS IHPCKHANVM KILLDKVRVV RQRRRKELQE EQELDGVGDW DATA SEQUENCE XXXXXXXXDS LRVDQYLIVF LKFITSVTPS IQHDYT 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 21 T HA 0.000 nan 4.350 nan 0.000 0.228 21 T C 0.000 174.729 174.700 0.048 0.000 1.109 21 T CA 0.000 62.133 62.100 0.054 0.000 1.349 21 T CB 0.000 68.862 68.868 -0.011 0.000 0.612 22 F N 0.284 120.237 119.950 0.004 0.000 2.451 22 F HA 0.222 4.748 4.527 -0.001 0.000 0.299 22 F C 1.601 177.445 175.800 0.073 0.000 1.101 22 F CA 0.575 58.587 58.000 0.020 0.000 1.436 22 F CB -0.524 38.461 39.000 -0.024 0.000 1.074 22 F HN 0.369 nan 8.300 nan 0.000 0.553 23 L N 0.241 120.985 121.223 -0.799 0.000 2.240 23 L HA -0.060 4.279 4.340 -0.001 0.000 0.211 23 L C 2.241 178.978 176.870 -0.223 0.000 1.106 23 L CA 1.188 55.675 54.840 -0.588 0.000 0.793 23 L CB -0.860 40.830 42.059 -0.615 0.000 0.927 23 L HN 0.226 nan 8.230 nan 0.000 0.446 24 T N -1.582 112.882 114.554 -0.151 0.000 2.852 24 T HA -0.109 4.241 4.350 -0.001 0.000 0.256 24 T C 1.953 176.640 174.700 -0.022 0.000 1.038 24 T CA 1.766 63.825 62.100 -0.068 0.000 1.141 24 T CB -0.140 68.699 68.868 -0.048 0.000 0.869 24 T HN 0.476 nan 8.240 nan 0.000 0.439 25 T N -1.231 113.327 114.554 0.007 0.000 3.031 25 T HA 0.370 4.720 4.350 -0.001 0.000 0.254 25 T C 1.938 176.688 174.700 0.085 0.000 1.060 25 T CA 1.016 63.142 62.100 0.042 0.000 1.135 25 T CB -0.268 68.631 68.868 0.052 0.000 0.896 25 T HN 0.542 nan 8.240 nan 0.000 0.472 26 G N 1.030 109.913 108.800 0.137 0.000 2.159 26 G HA2 -0.207 3.753 3.960 -0.001 0.000 0.256 26 G HA3 -0.207 3.753 3.960 -0.001 0.000 0.256 26 G C -0.207 174.879 174.900 0.310 0.000 0.977 26 G CA 0.211 45.458 45.100 0.245 0.000 0.652 26 G HN 0.731 nan 8.290 nan 0.000 0.531 27 Q N -0.370 119.553 119.800 0.204 0.000 2.348 27 Q HA 0.797 5.137 4.340 -0.001 0.000 0.271 27 Q C 0.430 176.456 176.000 0.044 0.000 1.067 27 Q CA -0.767 55.113 55.803 0.130 0.000 0.839 27 Q CB 2.295 31.090 28.738 0.094 0.000 1.354 27 Q HN 0.698 nan 8.270 nan 0.000 0.447 28 I N -2.656 117.896 120.570 -0.029 0.000 3.145 28 I HA 0.694 4.864 4.170 -0.001 0.000 0.313 28 I C -0.183 175.985 176.117 0.084 0.000 1.122 28 I CA -1.014 60.244 61.300 -0.070 0.000 0.987 28 I CB 2.202 40.008 38.000 -0.323 0.000 1.236 28 I HN 0.602 nan 8.210 nan 0.000 0.453 29 T N -1.445 113.115 114.554 0.010 0.000 2.927 29 T HA 0.501 4.850 4.350 -0.001 0.000 0.281 29 T C -1.898 172.687 174.700 -0.193 0.000 0.998 29 T CA -1.889 60.197 62.100 -0.024 0.000 1.019 29 T CB 1.405 70.249 68.868 -0.040 0.000 1.061 29 T HN 0.531 nan 8.240 nan 0.000 0.518 30 P HA -0.047 nan 4.420 nan 0.000 0.219 30 P C 1.542 178.781 177.300 -0.102 0.000 1.146 30 P CA 1.822 64.637 63.100 -0.475 0.000 0.808 30 P CB -0.315 31.229 31.700 -0.260 0.000 0.779 31 E N 1.043 121.199 120.200 -0.073 0.000 2.072 31 E HA -0.201 4.149 4.350 -0.001 0.000 0.190 31 E C 1.900 178.479 176.600 -0.035 0.000 0.982 31 E CA 1.264 57.640 56.400 -0.040 0.000 0.803 31 E CB -1.353 28.324 29.700 -0.040 0.000 0.755 31 E HN 0.456 nan 8.360 nan 0.000 0.453 32 E N -1.144 119.024 120.200 -0.054 0.000 2.150 32 E HA -0.013 4.337 4.350 -0.001 0.000 0.193 32 E C 1.865 178.443 176.600 -0.037 0.000 0.985 32 E CA 0.851 57.194 56.400 -0.094 0.000 0.814 32 E CB -0.213 29.386 29.700 -0.168 0.000 0.752 32 E HN 0.579 nan 8.360 nan 0.000 0.466 33 F N 1.108 120.981 119.950 -0.128 0.000 2.134 33 F HA -0.193 4.334 4.527 -0.000 0.000 0.299 33 F C 1.984 177.862 175.800 0.130 0.000 1.097 33 F CA 0.969 58.961 58.000 -0.013 0.000 1.264 33 F CB -0.234 38.738 39.000 -0.047 0.000 1.001 33 F HN -0.211 nan 8.300 nan 0.000 0.479 34 V N 0.627 120.578 119.914 0.062 0.000 2.295 34 V HA -0.322 3.798 4.120 -0.001 0.000 0.246 34 V C 2.332 178.465 176.094 0.065 0.000 1.049 34 V CA 2.284 64.591 62.300 0.013 0.000 1.024 34 V CB -0.858 30.909 31.823 -0.092 0.000 0.648 34 V HN 0.389 nan 8.190 nan 0.000 0.447 35 Q N 0.034 119.838 119.800 0.006 0.000 2.030 35 Q HA -0.201 4.139 4.340 -0.001 0.000 0.204 35 Q C 2.450 178.476 176.000 0.043 0.000 0.986 35 Q CA 1.910 57.722 55.803 0.015 0.000 0.843 35 Q CB -0.514 28.200 28.738 -0.039 0.000 0.904 35 Q HN 0.652 nan 8.270 nan 0.000 0.420 36 A N 1.117 123.924 122.820 -0.022 0.000 1.908 36 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 36 A C 2.302 179.870 177.584 -0.026 0.000 1.181 36 A CA 1.775 53.803 52.037 -0.015 0.000 0.627 36 A CB -1.326 17.658 19.000 -0.026 0.000 0.818 36 A HN 0.501 nan 8.150 nan 0.000 0.445 37 G N -0.304 108.428 108.800 -0.112 0.000 2.421 37 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.216 37 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.216 37 G C 1.211 176.096 174.900 -0.026 0.000 1.171 37 G CA 1.177 46.108 45.100 -0.282 0.000 0.775 37 G HN 0.456 nan 8.290 nan 0.000 0.543 38 D N -0.491 120.098 120.400 0.314 0.000 2.104 38 D HA -0.141 4.499 4.640 -0.001 0.000 0.194 38 D C 1.960 178.379 176.300 0.198 0.000 0.994 38 D CA 0.932 55.120 54.000 0.314 0.000 0.830 38 D CB -0.333 40.609 40.800 0.237 0.000 0.959 38 D HN 0.376 nan 8.370 nan 0.000 0.452 39 Y N 1.180 121.513 120.300 0.055 0.000 2.145 39 Y HA -0.217 4.333 4.550 -0.000 0.000 0.286 39 Y C 2.256 178.212 175.900 0.094 0.000 1.145 39 Y CA 1.149 59.288 58.100 0.064 0.000 1.148 39 Y CB -0.425 38.053 38.460 0.030 0.000 0.981 39 Y HN -0.064 nan 8.280 nan 0.000 0.507 40 L N -0.207 121.107 121.223 0.151 0.000 2.042 40 L HA -0.243 4.096 4.340 -0.001 0.000 0.210 40 L C 2.214 179.125 176.870 0.070 0.000 1.076 40 L CA 2.080 56.956 54.840 0.060 0.000 0.749 40 L CB -1.204 40.715 42.059 -0.234 0.000 0.893 40 L HN 0.412 nan 8.230 nan 0.000 0.432 41 C N -0.870 118.433 119.300 0.005 0.000 2.446 41 C HA -0.098 4.362 4.460 -0.001 0.000 0.279 41 C C 2.664 177.699 174.990 0.075 0.000 1.366 41 C CA 0.626 59.688 59.018 0.072 0.000 1.763 41 C CB -1.495 26.254 27.740 0.015 0.000 1.929 41 C HN 0.676 nan 8.230 nan 0.000 0.509 42 H N 0.131 119.168 119.070 -0.056 0.000 2.372 42 H HA -0.008 4.547 4.556 -0.001 0.000 0.301 42 H C 1.989 177.187 175.328 -0.217 0.000 1.065 42 H CA 1.247 57.224 56.048 -0.118 0.000 1.364 42 H CB -0.024 29.647 29.762 -0.151 0.000 1.406 42 H HN 0.243 nan 8.280 nan 0.000 0.521 43 M N 0.081 119.480 119.600 -0.334 0.000 2.349 43 M HA 0.019 4.498 4.480 -0.001 0.000 0.266 43 M C -0.036 175.834 176.300 -0.716 0.000 1.076 43 M CA 0.690 55.645 55.300 -0.575 0.000 1.126 43 M CB -0.424 31.779 32.600 -0.662 0.000 1.392 43 M HN 0.071 nan 8.290 nan 0.000 0.440 44 F N 1.147 121.074 119.950 -0.038 0.000 2.564 44 F HA 0.323 4.849 4.527 -0.001 0.000 0.368 44 F C -1.508 174.343 175.800 0.085 0.000 1.127 44 F CA -1.886 56.159 58.000 0.075 0.000 1.170 44 F CB 0.621 39.777 39.000 0.259 0.000 1.397 44 F HN -0.031 nan 8.300 nan 0.000 0.493 45 P HA -0.245 nan 4.420 nan 0.000 0.219 45 P C 1.754 179.110 177.300 0.094 0.000 1.144 45 P CA 1.500 64.636 63.100 0.059 0.000 0.806 45 P CB 0.212 31.905 31.700 -0.011 0.000 0.771 46 T N -2.607 112.022 114.554 0.126 0.000 2.915 46 T HA -0.098 4.252 4.350 -0.001 0.000 0.269 46 T C 0.326 175.004 174.700 -0.037 0.000 1.071 46 T CA 0.447 62.559 62.100 0.020 0.000 1.132 46 T CB -0.453 68.398 68.868 -0.029 0.000 0.878 46 T HN 0.055 nan 8.240 nan 0.000 0.479 47 W N 1.817 123.132 121.300 0.024 0.000 2.251 47 W HA 0.563 5.223 4.660 -0.001 0.000 0.329 47 W C 0.241 176.705 176.519 -0.092 0.000 1.234 47 W CA -0.667 56.648 57.345 -0.050 0.000 1.228 47 W CB 0.758 30.178 29.460 -0.067 0.000 1.135 47 W HN -0.093 nan 8.180 nan 0.000 0.576 48 K N 1.067 121.559 120.400 0.153 0.000 2.532 48 K HA 0.283 4.603 4.320 -0.001 0.000 0.265 48 K C -1.329 175.249 176.600 -0.037 0.000 0.948 48 K CA -0.858 55.454 56.287 0.042 0.000 0.842 48 K CB 1.730 34.262 32.500 0.052 0.000 1.392 48 K HN 0.396 nan 8.250 nan 0.000 0.436 49 W N 2.740 124.046 121.300 0.009 0.000 2.161 49 W HA 0.135 4.795 4.660 -0.001 0.000 0.344 49 W C 1.010 177.424 176.519 -0.175 0.000 1.262 49 W CA -0.274 57.015 57.345 -0.092 0.000 1.270 49 W CB 0.461 29.862 29.460 -0.098 0.000 1.126 49 W HN 0.542 nan 8.180 nan 0.000 0.598 50 N N 1.803 120.446 118.700 -0.096 0.000 2.416 50 N HA -0.025 4.714 4.740 -0.001 0.000 0.246 50 N C -0.236 175.220 175.510 -0.090 0.000 1.260 50 N CA -0.056 52.779 53.050 -0.357 0.000 0.897 50 N CB 0.770 38.530 38.487 -1.211 0.000 1.110 50 N HN 0.406 nan 8.380 nan 0.000 0.439 51 E N 0.735 120.933 120.200 -0.004 0.000 2.351 51 E HA 0.129 4.478 4.350 -0.001 0.000 0.255 51 E C -0.467 176.186 176.600 0.088 0.000 1.188 51 E CA -0.221 56.211 56.400 0.053 0.000 0.940 51 E CB 0.711 30.457 29.700 0.078 0.000 1.094 51 E HN 0.575 nan 8.360 nan 0.000 0.474 52 E N 0.471 120.742 120.200 0.120 0.000 2.046 52 E HA 0.404 4.754 4.350 -0.001 0.000 0.279 52 E C -0.441 176.289 176.600 0.217 0.000 0.989 52 E CA -0.220 56.311 56.400 0.218 0.000 0.798 52 E CB 1.002 30.787 29.700 0.140 0.000 1.086 52 E HN 0.480 nan 8.360 nan 0.000 0.399 53 S N 0.857 116.721 115.700 0.274 0.000 2.600 53 S HA 0.310 4.780 4.470 -0.001 0.000 0.300 53 S C 0.904 175.657 174.600 0.254 0.000 1.087 53 S CA -0.716 57.615 58.200 0.218 0.000 0.965 53 S CB 1.158 64.480 63.200 0.203 0.000 1.089 53 S HN 0.370 nan 8.310 nan 0.000 0.496 54 S N 0.309 116.119 115.700 0.184 0.000 2.489 54 S HA -0.052 4.418 4.470 -0.001 0.000 0.228 54 S C 0.764 175.459 174.600 0.158 0.000 0.995 54 S CA 1.106 59.413 58.200 0.178 0.000 0.934 54 S CB -0.367 62.902 63.200 0.115 0.000 0.771 54 S HN 0.794 nan 8.310 nan 0.000 0.522 55 D N 0.986 121.469 120.400 0.138 0.000 2.349 55 D HA 0.121 4.761 4.640 -0.001 0.000 0.224 55 D C 0.452 176.888 176.300 0.227 0.000 1.029 55 D CA -0.098 53.973 54.000 0.119 0.000 0.879 55 D CB -0.178 40.630 40.800 0.014 0.000 0.906 55 D HN 0.422 nan 8.370 nan 0.000 0.528 56 I N 1.023 121.708 120.570 0.192 0.000 2.440 56 I HA 0.259 4.429 4.170 -0.001 0.000 0.294 56 I C 0.823 176.872 176.117 -0.113 0.000 0.995 56 I CA -0.481 60.864 61.300 0.076 0.000 1.306 56 I CB 1.498 39.362 38.000 -0.227 0.000 1.407 56 I HN -0.051 nan 8.210 nan 0.000 0.501 57 S N 6.266 121.929 115.700 -0.061 0.000 2.464 57 S HA 0.434 4.904 4.470 -0.001 0.000 0.313 57 S C -0.381 174.187 174.600 -0.054 0.000 1.078 57 S CA -0.446 57.747 58.200 -0.012 0.000 1.096 57 S CB -0.169 63.042 63.200 0.017 0.000 1.032 57 S HN 0.370 nan 8.310 nan 0.000 0.498 58 Y N 1.836 122.181 120.300 0.075 0.000 2.480 58 Y HA 0.347 4.897 4.550 -0.001 0.000 0.338 58 Y C 1.070 176.939 175.900 -0.051 0.000 1.220 58 Y CA -0.092 58.021 58.100 0.022 0.000 1.430 58 Y CB 0.664 39.125 38.460 0.002 0.000 1.311 58 Y HN 0.437 nan 8.280 nan 0.000 0.575 59 R N 2.872 123.376 120.500 0.006 0.000 2.343 59 R HA 0.074 4.413 4.340 -0.001 0.000 0.320 59 R C 0.548 176.631 176.300 -0.362 0.000 0.956 59 R CA -0.448 55.474 56.100 -0.297 0.000 0.836 59 R CB 1.187 31.081 30.300 -0.676 0.000 1.151 59 R HN 0.897 nan 8.270 nan 0.000 0.450 60 D N 3.298 123.559 120.400 -0.231 0.000 2.218 60 D HA -0.183 4.457 4.640 -0.001 0.000 0.204 60 D C 1.058 177.295 176.300 -0.104 0.000 0.976 60 D CA 1.139 55.070 54.000 -0.115 0.000 0.853 60 D CB -0.045 40.754 40.800 -0.001 0.000 0.939 60 D HN 0.538 nan 8.370 nan 0.000 0.481 61 F N 0.111 120.080 119.950 0.032 0.000 2.795 61 F HA 0.404 4.931 4.527 -0.001 0.000 0.303 61 F C 0.246 176.030 175.800 -0.027 0.000 1.186 61 F CA -0.571 57.428 58.000 -0.001 0.000 1.415 61 F CB -0.444 38.556 39.000 0.001 0.000 1.106 61 F HN -0.196 nan 8.300 nan 0.000 0.558 62 L N 2.137 123.250 121.223 -0.184 0.000 2.455 62 L HA 0.459 4.799 4.340 -0.001 0.000 0.264 62 L C -2.383 174.420 176.870 -0.112 0.000 0.968 62 L CA -2.468 52.310 54.840 -0.103 0.000 0.827 62 L CB 2.700 44.696 42.059 -0.104 0.000 1.317 62 L HN -0.274 nan 8.230 nan 0.000 0.407 63 P HA 0.022 nan 4.420 nan 0.000 0.266 63 P C -0.099 177.133 177.300 -0.114 0.000 1.195 63 P CA -0.099 62.914 63.100 -0.145 0.000 0.768 63 P CB 0.853 32.432 31.700 -0.203 0.000 0.838 64 K N 1.974 122.315 120.400 -0.099 0.000 2.160 64 K HA -0.161 4.159 4.320 -0.001 0.000 0.206 64 K C 1.333 177.976 176.600 0.071 0.000 1.047 64 K CA 1.692 57.969 56.287 -0.017 0.000 0.930 64 K CB -0.288 32.035 32.500 -0.295 0.000 0.720 64 K HN 0.583 nan 8.250 nan 0.000 0.450 65 N N 0.600 119.250 118.700 -0.084 0.000 2.313 65 N HA -0.030 4.709 4.740 -0.001 0.000 0.207 65 N C -0.316 175.015 175.510 -0.297 0.000 1.141 65 N CA 0.228 53.209 53.050 -0.116 0.000 0.830 65 N CB 0.456 38.876 38.487 -0.112 0.000 1.008 65 N HN 0.019 nan 8.380 nan 0.000 0.481 66 K N 0.254 120.414 120.400 -0.400 0.000 3.394 66 K HA 0.204 4.523 4.320 -0.001 0.000 0.175 66 K C 0.312 176.702 176.600 -0.351 0.000 1.047 66 K CA -0.252 55.495 56.287 -0.902 0.000 0.814 66 K CB 0.794 32.423 32.500 -1.453 0.000 0.803 66 K HN -0.040 nan 8.250 nan 0.000 0.522 67 Q N -0.143 119.652 119.800 -0.009 0.000 2.061 67 Q HA 0.083 4.422 4.340 -0.001 0.000 0.195 67 Q C 0.590 176.937 176.000 0.578 0.000 0.967 67 Q CA 1.186 57.122 55.803 0.222 0.000 0.829 67 Q CB 0.167 29.006 28.738 0.168 0.000 0.900 67 Q HN 0.365 nan 8.270 nan 0.000 0.450 68 F N -1.781 118.413 119.950 0.407 0.000 2.645 68 F HA 0.608 5.134 4.527 -0.001 0.000 0.310 68 F C -1.205 174.721 175.800 0.209 0.000 1.102 68 F CA -1.537 56.649 58.000 0.309 0.000 0.952 68 F CB 0.741 39.588 39.000 -0.254 0.000 1.326 68 F HN -0.277 nan 8.300 nan 0.000 0.456 69 L N 2.956 124.310 121.223 0.219 0.000 2.334 69 L HA 0.729 5.069 4.340 -0.001 0.000 0.275 69 L C -0.841 176.234 176.870 0.342 0.000 1.036 69 L CA -0.952 53.885 54.840 -0.005 0.000 0.807 69 L CB 1.808 43.661 42.059 -0.343 0.000 1.231 69 L HN 0.740 nan 8.230 nan 0.000 0.438 70 I N 3.253 123.975 120.570 0.253 0.000 2.722 70 I HA 0.599 4.769 4.170 -0.001 0.000 0.295 70 I C -1.573 174.429 176.117 -0.191 0.000 1.161 70 I CA -0.384 60.929 61.300 0.021 0.000 1.032 70 I CB 1.995 39.937 38.000 -0.096 0.000 1.244 70 I HN 0.529 nan 8.210 nan 0.000 0.421 71 I N 6.605 126.850 120.570 -0.541 0.000 2.533 71 I HA 0.571 4.740 4.170 -0.001 0.000 0.290 71 I C -1.008 174.858 176.117 -0.418 0.000 1.056 71 I CA -0.710 60.166 61.300 -0.708 0.000 1.057 71 I CB 0.996 38.127 38.000 -1.448 0.000 1.240 71 I HN 0.553 nan 8.210 nan 0.000 0.423 72 R N 5.249 125.587 120.500 -0.270 0.000 2.486 72 R HA 0.325 4.664 4.340 -0.001 0.000 0.286 72 R C -0.162 176.087 176.300 -0.085 0.000 0.999 72 R CA -0.868 55.140 56.100 -0.154 0.000 0.993 72 R CB 0.866 31.092 30.300 -0.124 0.000 1.084 72 R HN 0.480 nan 8.270 nan 0.000 0.487 73 K N -0.024 120.367 120.400 -0.015 0.000 3.311 73 K HA -0.130 4.190 4.320 -0.001 0.000 0.270 73 K C -0.698 176.017 176.600 0.192 0.000 0.927 73 K CA 0.317 56.661 56.287 0.095 0.000 0.706 73 K CB -1.755 30.734 32.500 -0.018 0.000 1.418 73 K HN 0.397 nan 8.250 nan 0.000 0.459 74 V N 2.126 122.125 119.914 0.143 0.000 2.485 74 V HA 0.104 4.224 4.120 -0.001 0.000 0.287 74 V C -1.292 174.897 176.094 0.159 0.000 1.022 74 V CA -1.082 61.297 62.300 0.132 0.000 1.067 74 V CB 0.531 32.412 31.823 0.097 0.000 0.967 74 V HN 0.272 nan 8.190 nan 0.000 0.479 75 P HA 0.114 nan 4.420 nan 0.000 0.271 75 P C -0.646 176.598 177.300 -0.093 0.000 1.218 75 P CA -0.236 62.760 63.100 -0.174 0.000 0.780 75 P CB 1.015 32.649 31.700 -0.111 0.000 0.901 76 C N 3.599 122.793 119.300 -0.177 0.000 2.383 76 C HA 0.276 4.736 4.460 -0.001 0.000 0.330 76 C C 1.149 176.087 174.990 -0.087 0.000 1.168 76 C CA -0.357 58.642 59.018 -0.033 0.000 1.374 76 C CB -0.379 27.446 27.740 0.141 0.000 2.014 76 C HN 0.527 nan 8.230 nan 0.000 0.439 77 D N 2.632 122.999 120.400 -0.055 0.000 2.201 77 D HA 0.200 4.839 4.640 -0.001 0.000 0.209 77 D C 1.133 177.420 176.300 -0.021 0.000 0.961 77 D CA 1.362 55.333 54.000 -0.047 0.000 0.861 77 D CB 0.225 41.004 40.800 -0.036 0.000 0.997 77 D HN 0.757 nan 8.370 nan 0.000 0.486 78 K N 0.165 120.559 120.400 -0.009 0.000 2.346 78 K HA 0.703 5.023 4.320 -0.001 0.000 0.238 78 K C -0.207 176.400 176.600 0.011 0.000 1.039 78 K CA -0.768 55.520 56.287 0.001 0.000 0.861 78 K CB 1.085 33.584 32.500 -0.002 0.000 1.278 78 K HN -0.200 nan 8.250 nan 0.000 0.460 79 R N -0.516 119.993 120.500 0.016 0.000 2.543 79 R HA 0.591 4.930 4.340 -0.001 0.000 0.268 79 R C 1.623 177.930 176.300 0.012 0.000 1.067 79 R CA 0.673 56.786 56.100 0.022 0.000 1.142 79 R CB 1.042 31.359 30.300 0.030 0.000 1.110 79 R HN 0.873 nan 8.270 nan 0.000 0.549 80 A N 1.652 124.478 122.820 0.010 0.000 1.933 80 A HA -0.180 4.139 4.320 -0.001 0.000 0.218 80 A C 2.201 179.794 177.584 0.015 0.000 1.175 80 A CA 2.106 54.146 52.037 0.005 0.000 0.628 80 A CB -1.226 17.777 19.000 0.004 0.000 0.814 80 A HN 0.833 nan 8.150 nan 0.000 0.444 81 E N 0.132 120.344 120.200 0.021 0.000 2.065 81 E HA -0.345 4.004 4.350 -0.001 0.000 0.201 81 E C 1.932 178.540 176.600 0.013 0.000 1.016 81 E CA 2.016 58.427 56.400 0.019 0.000 0.818 81 E CB -0.958 28.754 29.700 0.020 0.000 0.749 81 E HN 0.894 nan 8.360 nan 0.000 0.453 82 Q N -0.543 119.263 119.800 0.011 0.000 1.921 82 Q HA -0.032 4.307 4.340 -0.001 0.000 0.208 82 Q C 2.019 178.022 176.000 0.004 0.000 0.994 82 Q CA 0.869 56.675 55.803 0.006 0.000 0.857 82 Q CB -0.974 27.767 28.738 0.005 0.000 0.925 82 Q HN 0.627 nan 8.270 nan 0.000 0.421 130 D N 2.188 122.609 120.400 0.036 0.000 2.194 130 D HA -0.081 4.559 4.640 -0.001 0.000 0.204 130 D C 1.669 177.992 176.300 0.038 0.000 0.964 130 D CA 1.760 55.781 54.000 0.034 0.000 0.846 130 D CB 0.071 40.888 40.800 0.028 0.000 0.962 130 D HN 0.571 nan 8.370 nan 0.000 0.490 131 D N 1.564 121.988 120.400 0.039 0.000 2.117 131 D HA -0.095 4.545 4.640 -0.001 0.000 0.197 131 D C 2.275 178.607 176.300 0.053 0.000 0.987 131 D CA 0.839 54.865 54.000 0.043 0.000 0.829 131 D CB -0.634 40.191 40.800 0.042 0.000 0.961 131 D HN 0.109 nan 8.370 nan 0.000 0.460 132 I N 0.762 121.364 120.570 0.053 0.000 2.099 132 I HA -0.169 4.001 4.170 -0.001 0.000 0.239 132 I C 2.535 178.693 176.117 0.068 0.000 1.066 132 I CA 1.922 63.259 61.300 0.062 0.000 1.324 132 I CB -0.453 37.581 38.000 0.056 0.000 1.037 132 I HN 0.160 nan 8.210 nan 0.000 0.401 133 D N 1.099 121.535 120.400 0.059 0.000 2.133 133 D HA -0.245 4.395 4.640 -0.001 0.000 0.195 133 D C 2.175 178.511 176.300 0.060 0.000 0.997 133 D CA 2.263 56.298 54.000 0.057 0.000 0.840 133 D CB 0.029 40.856 40.800 0.046 0.000 0.947 133 D HN 0.416 nan 8.370 nan 0.000 0.452 134 E N 0.522 120.756 120.200 0.056 0.000 2.031 134 E HA -0.117 4.232 4.350 -0.001 0.000 0.193 134 E C 2.377 179.019 176.600 0.070 0.000 0.994 134 E CA 1.225 57.658 56.400 0.055 0.000 0.800 134 E CB -1.196 28.532 29.700 0.047 0.000 0.752 134 E HN 0.452 nan 8.360 nan 0.000 0.447 135 L N -0.313 120.959 121.223 0.082 0.000 2.012 135 L HA -0.151 4.188 4.340 -0.001 0.000 0.210 135 L C 2.840 179.787 176.870 0.128 0.000 1.073 135 L CA 1.705 56.612 54.840 0.110 0.000 0.748 135 L CB -0.251 41.883 42.059 0.125 0.000 0.891 135 L HN 0.409 nan 8.230 nan 0.000 0.431 136 I N -0.643 120.000 120.570 0.121 0.000 2.163 136 I HA -0.365 3.805 4.170 -0.001 0.000 0.243 136 I C 3.160 179.345 176.117 0.113 0.000 1.085 136 I CA 1.667 63.044 61.300 0.130 0.000 1.347 136 I CB -0.989 37.074 38.000 0.105 0.000 1.044 136 I HN 0.421 nan 8.210 nan 0.000 0.408 137 Q N 0.862 120.714 119.800 0.087 0.000 2.030 137 Q HA -0.306 4.034 4.340 -0.001 0.000 0.204 137 Q C 1.808 177.853 176.000 0.074 0.000 0.986 137 Q CA 2.351 58.198 55.803 0.073 0.000 0.843 137 Q CB -1.257 27.516 28.738 0.058 0.000 0.904 137 Q HN 0.520 nan 8.270 nan 0.000 0.420 138 D N -0.144 120.299 120.400 0.072 0.000 2.158 138 D HA -0.133 4.507 4.640 -0.001 0.000 0.197 138 D C 2.154 178.491 176.300 0.062 0.000 0.995 138 D CA 2.963 56.999 54.000 0.060 0.000 0.846 138 D CB -0.238 40.597 40.800 0.058 0.000 0.941 138 D HN 0.620 nan 8.370 nan 0.000 0.456 139 M N 0.172 119.827 119.600 0.092 0.000 2.254 139 M HA 0.110 4.590 4.480 -0.001 0.000 0.265 139 M C 2.317 178.695 176.300 0.130 0.000 1.066 139 M CA 2.227 57.587 55.300 0.101 0.000 1.123 139 M CB -1.801 30.909 32.600 0.183 0.000 1.388 139 M HN 0.230 nan 8.290 nan 0.000 0.425 140 E N 0.311 120.591 120.200 0.134 0.000 2.204 140 E HA -0.032 4.318 4.350 -0.001 0.000 0.194 140 E C 1.836 178.488 176.600 0.086 0.000 0.989 140 E CA 1.596 58.070 56.400 0.123 0.000 0.824 140 E CB -0.863 28.893 29.700 0.095 0.000 0.756 140 E HN 0.867 nan 8.360 nan 0.000 0.477 141 I N 0.314 120.924 120.570 0.066 0.000 2.193 141 I HA 0.012 4.182 4.170 -0.001 0.000 0.240 141 I C 2.304 178.443 176.117 0.036 0.000 1.084 141 I CA 1.078 62.405 61.300 0.046 0.000 1.365 141 I CB -0.434 37.588 38.000 0.036 0.000 1.064 141 I HN 0.433 nan 8.210 nan 0.000 0.410 164 A N -0.445 122.384 122.820 0.016 0.000 2.063 164 A HA 0.175 4.495 4.320 -0.001 0.000 0.211 164 A C 1.009 178.602 177.584 0.014 0.000 1.177 164 A CA 0.629 52.673 52.037 0.013 0.000 0.759 164 A CB -0.266 18.742 19.000 0.013 0.000 0.857 164 A HN 0.720 nan 8.150 nan 0.000 0.468 165 Q N 0.942 120.754 119.800 0.020 0.000 2.549 165 Q HA -0.096 4.244 4.340 -0.001 0.000 0.347 165 Q C -0.400 175.606 176.000 0.009 0.000 1.081 165 Q CA 0.247 56.064 55.803 0.024 0.000 1.093 165 Q CB 0.214 28.970 28.738 0.029 0.000 1.067 165 Q HN 0.412 nan 8.270 nan 0.000 0.398 166 E N 3.987 124.192 120.200 0.008 0.000 2.259 166 E HA 0.204 4.554 4.350 -0.001 0.000 0.281 166 E C -1.067 175.474 176.600 -0.098 0.000 1.027 166 E CA -0.006 56.358 56.400 -0.060 0.000 0.838 166 E CB 0.679 30.365 29.700 -0.024 0.000 1.066 166 E HN 0.512 nan 8.360 nan 0.000 0.401 167 R N 3.039 123.403 120.500 -0.226 0.000 2.892 167 R HA 0.531 4.870 4.340 -0.001 0.000 0.265 167 R C -1.008 174.989 176.300 -0.506 0.000 1.025 167 R CA -0.887 55.096 56.100 -0.194 0.000 0.982 167 R CB 1.398 31.663 30.300 -0.058 0.000 1.185 167 R HN 0.492 nan 8.270 nan 0.000 0.484 168 Y N 0.295 120.577 120.300 -0.031 0.000 2.373 168 Y HA 0.377 4.927 4.550 -0.001 0.000 0.336 168 Y C -1.034 174.857 175.900 -0.013 0.000 0.979 168 Y CA -0.728 57.396 58.100 0.040 0.000 1.080 168 Y CB 1.537 40.013 38.460 0.026 0.000 1.190 168 Y HN 0.411 nan 8.280 nan 0.000 0.446 169 Y N 1.703 122.140 120.300 0.228 0.000 2.393 169 Y HA 0.396 4.945 4.550 -0.001 0.000 0.341 169 Y C -0.356 175.640 175.900 0.160 0.000 0.988 169 Y CA -1.071 57.148 58.100 0.198 0.000 1.078 169 Y CB 1.426 39.923 38.460 0.061 0.000 1.203 169 Y HN 0.526 nan 8.280 nan 0.000 0.453 170 D N 3.485 124.112 120.400 0.378 0.000 2.210 170 D HA 0.456 5.096 4.640 -0.001 0.000 0.249 170 D C -0.852 175.545 176.300 0.161 0.000 1.078 170 D CA -0.100 54.013 54.000 0.189 0.000 0.875 170 D CB 1.252 42.226 40.800 0.290 0.000 1.175 170 D HN 0.381 nan 8.370 nan 0.000 0.440 171 L N 2.677 123.863 121.223 -0.062 0.000 2.333 171 L HA 0.420 4.760 4.340 -0.001 0.000 0.280 171 L C -0.972 175.960 176.870 0.103 0.000 1.004 171 L CA -0.983 53.892 54.840 0.058 0.000 0.820 171 L CB 0.921 42.927 42.059 -0.088 0.000 1.247 171 L HN 0.247 nan 8.230 nan 0.000 0.416 172 Y N 3.361 123.877 120.300 0.361 0.000 2.352 172 Y HA 0.569 5.119 4.550 -0.000 0.000 0.339 172 Y C 0.035 176.236 175.900 0.501 0.000 0.992 172 Y CA -0.584 57.785 58.100 0.449 0.000 1.100 172 Y CB 2.003 40.755 38.460 0.487 0.000 1.192 172 Y HN 0.363 nan 8.280 nan 0.000 0.458 173 I N 3.340 124.272 120.570 0.605 0.000 2.389 173 I HA 0.703 4.873 4.170 -0.001 0.000 0.288 173 I C -0.314 176.148 176.117 0.575 0.000 0.999 173 I CA -0.586 61.006 61.300 0.487 0.000 1.129 173 I CB 1.222 39.369 38.000 0.246 0.000 1.288 173 I HN 0.724 nan 8.210 nan 0.000 0.444 174 A N 5.676 128.823 122.820 0.545 0.000 2.387 174 A HA 0.643 4.963 4.320 -0.001 0.000 0.303 174 A C -1.702 175.948 177.584 0.109 0.000 1.145 174 A CA -0.472 51.854 52.037 0.482 0.000 0.801 174 A CB 1.324 20.677 19.000 0.589 0.000 1.342 174 A HN 0.603 nan 8.150 nan 0.000 0.440 175 Y N 1.045 121.151 120.300 -0.323 0.000 2.320 175 Y HA 0.512 5.061 4.550 -0.001 0.000 0.334 175 Y C 0.552 176.375 175.900 -0.129 0.000 1.055 175 Y CA -0.062 57.695 58.100 -0.572 0.000 1.143 175 Y CB 1.362 39.304 38.460 -0.864 0.000 1.193 175 Y HN 0.616 nan 8.280 nan 0.000 0.477 176 S N 3.731 119.034 115.700 -0.662 0.000 2.422 176 S HA 0.171 4.641 4.470 -0.001 0.000 0.308 176 S C 0.830 175.068 174.600 -0.604 0.000 1.097 176 S CA -0.039 57.933 58.200 -0.380 0.000 1.099 176 S CB 0.507 63.578 63.200 -0.215 0.000 0.976 176 S HN 0.894 nan 8.310 nan 0.000 0.471 177 T N 2.135 116.534 114.554 -0.258 0.000 3.055 177 T HA 0.001 4.351 4.350 -0.001 0.000 0.265 177 T C 1.607 176.217 174.700 -0.150 0.000 1.111 177 T CA 0.965 62.937 62.100 -0.213 0.000 1.118 177 T CB -0.286 68.512 68.868 -0.115 0.000 0.909 177 T HN 0.484 nan 8.240 nan 0.000 0.501 178 S N 0.292 115.952 115.700 -0.067 0.000 2.461 178 S HA 0.161 4.630 4.470 -0.001 0.000 0.228 178 S C 0.638 175.038 174.600 -0.332 0.000 1.005 178 S CA 0.295 58.408 58.200 -0.145 0.000 0.942 178 S CB -0.251 62.912 63.200 -0.061 0.000 0.776 178 S HN 0.706 nan 8.310 nan 0.000 0.514 179 Y N -0.140 120.107 120.300 -0.089 0.000 2.563 179 Y HA 0.391 4.941 4.550 -0.001 0.000 0.250 179 Y C 0.391 176.217 175.900 -0.123 0.000 1.126 179 Y CA -0.727 57.342 58.100 -0.052 0.000 1.231 179 Y CB 0.336 38.839 38.460 0.072 0.000 1.288 179 Y HN -0.109 nan 8.280 nan 0.000 0.537 180 R N 0.145 120.556 120.500 -0.149 0.000 3.416 180 R HA -0.129 4.210 4.340 -0.001 0.000 0.263 180 R C -0.967 175.249 176.300 -0.139 0.000 1.053 180 R CA 0.843 56.822 56.100 -0.201 0.000 0.705 180 R CB -2.211 28.088 30.300 -0.001 0.000 1.124 180 R HN 0.195 nan 8.270 nan 0.000 0.444 181 V N -4.624 115.128 119.914 -0.271 0.000 3.159 181 V HA 0.915 5.035 4.120 -0.001 0.000 0.308 181 V C -2.359 173.553 176.094 -0.303 0.000 1.190 181 V CA -2.464 59.761 62.300 -0.124 0.000 1.037 181 V CB 2.971 34.772 31.823 -0.035 0.000 1.060 181 V HN -0.042 nan 8.190 nan 0.000 0.437 182 P HA 0.397 nan 4.420 nan 0.000 0.276 182 P C -1.382 175.618 177.300 -0.499 0.000 1.261 182 P CA -0.315 62.551 63.100 -0.389 0.000 0.800 182 P CB 1.163 32.540 31.700 -0.538 0.000 1.066 183 K N 0.521 120.748 120.400 -0.287 0.000 2.543 183 K HA 0.477 4.797 4.320 -0.001 0.000 0.255 183 K C -1.216 175.420 176.600 0.059 0.000 0.934 183 K CA -0.719 55.478 56.287 -0.149 0.000 0.810 183 K CB 2.079 34.418 32.500 -0.268 0.000 1.315 183 K HN 0.449 nan 8.250 nan 0.000 0.433 184 M N 3.411 123.088 119.600 0.129 0.000 2.478 184 M HA 0.442 4.922 4.480 -0.001 0.000 0.327 184 M C -1.728 174.487 176.300 -0.142 0.000 1.187 184 M CA -0.505 54.899 55.300 0.174 0.000 1.022 184 M CB 0.993 33.735 32.600 0.236 0.000 1.629 184 M HN 0.636 nan 8.290 nan 0.000 0.461 185 Y N 4.607 125.060 120.300 0.256 0.000 2.373 185 Y HA 0.527 5.077 4.550 -0.001 0.000 0.336 185 Y C -0.402 175.652 175.900 0.256 0.000 0.979 185 Y CA -0.966 57.241 58.100 0.179 0.000 1.080 185 Y CB 1.412 39.934 38.460 0.102 0.000 1.190 185 Y HN 0.593 nan 8.280 nan 0.000 0.446 186 I N 0.639 121.369 120.570 0.266 0.000 2.530 186 I HA 0.907 5.077 4.170 -0.001 0.000 0.297 186 I C -1.549 174.740 176.117 0.285 0.000 1.011 186 I CA -1.101 60.365 61.300 0.277 0.000 1.107 186 I CB 1.968 40.023 38.000 0.092 0.000 1.285 186 I HN 0.304 nan 8.210 nan 0.000 0.436 187 V N 5.258 125.377 119.914 0.341 0.000 2.447 187 V HA 0.618 4.737 4.120 -0.001 0.000 0.292 187 V C 0.629 176.641 176.094 -0.137 0.000 1.021 187 V CA -0.324 62.030 62.300 0.091 0.000 0.850 187 V CB 1.259 33.165 31.823 0.139 0.000 1.005 187 V HN 1.008 nan 8.190 nan 0.000 0.426 188 G N 3.231 111.766 108.800 -0.440 0.000 2.451 188 G HA2 0.753 4.713 3.960 -0.001 0.000 0.303 188 G HA3 0.753 4.713 3.960 -0.001 0.000 0.303 188 G C -1.267 173.089 174.900 -0.908 0.000 1.166 188 G CA -0.191 44.313 45.100 -0.993 0.000 0.884 188 G HN 0.401 nan 8.290 nan 0.000 0.514 189 F N -0.339 119.404 119.950 -0.344 0.000 2.662 189 F HA 0.395 4.922 4.527 -0.000 0.000 0.312 189 F C 0.141 175.913 175.800 -0.046 0.000 1.113 189 F CA -1.222 56.705 58.000 -0.121 0.000 0.951 189 F CB 1.975 40.948 39.000 -0.045 0.000 1.344 189 F HN 0.557 nan 8.300 nan 0.000 0.462 190 N N -0.618 118.212 118.700 0.216 0.000 2.485 190 N HA 0.219 4.959 4.740 -0.001 0.000 0.280 190 N C 0.332 175.970 175.510 0.213 0.000 1.205 190 N CA -0.416 52.741 53.050 0.179 0.000 0.959 190 N CB 1.347 39.893 38.487 0.099 0.000 1.206 190 N HN 0.502 nan 8.380 nan 0.000 0.545 191 S N 0.240 116.071 115.700 0.218 0.000 2.423 191 S HA -0.184 4.286 4.470 -0.001 0.000 0.238 191 S C 1.013 175.607 174.600 -0.011 0.000 1.028 191 S CA 1.572 59.841 58.200 0.115 0.000 1.000 191 S CB -0.485 62.795 63.200 0.133 0.000 0.797 191 S HN 0.657 nan 8.310 nan 0.000 0.487 192 N N 0.157 118.872 118.700 0.025 0.000 2.461 192 N HA 0.189 4.929 4.740 -0.001 0.000 0.188 192 N C 1.183 176.687 175.510 -0.009 0.000 1.134 192 N CA 0.737 53.787 53.050 -0.000 0.000 0.878 192 N CB 0.114 38.612 38.487 0.019 0.000 0.972 192 N HN 0.463 nan 8.380 nan 0.000 0.456 193 G N -1.084 107.721 108.800 0.008 0.000 2.157 193 G HA2 -0.269 3.690 3.960 -0.001 0.000 0.248 193 G HA3 -0.269 3.690 3.960 -0.001 0.000 0.248 193 G C -0.116 174.899 174.900 0.192 0.000 0.979 193 G CA 0.093 45.194 45.100 0.001 0.000 0.650 193 G HN 0.293 nan 8.290 nan 0.000 0.529 194 S N 3.168 118.971 115.700 0.172 0.000 2.505 194 S HA 0.496 4.966 4.470 -0.001 0.000 0.276 194 S C -1.664 173.036 174.600 0.168 0.000 1.274 194 S CA -0.618 57.673 58.200 0.152 0.000 1.053 194 S CB 1.582 64.828 63.200 0.076 0.000 0.919 194 S HN 0.386 nan 8.310 nan 0.000 0.490 195 P HA 0.077 nan 4.420 nan 0.000 0.267 195 P C -0.695 176.509 177.300 -0.161 0.000 1.205 195 P CA -0.104 62.885 63.100 -0.185 0.000 0.765 195 P CB 0.381 31.985 31.700 -0.159 0.000 0.828 196 L N 2.480 123.550 121.223 -0.254 0.000 2.371 196 L HA 0.172 4.511 4.340 -0.001 0.000 0.272 196 L C 1.526 178.329 176.870 -0.112 0.000 1.124 196 L CA -0.425 54.327 54.840 -0.146 0.000 0.816 196 L CB 0.542 42.500 42.059 -0.168 0.000 1.129 196 L HN 0.466 nan 8.230 nan 0.000 0.448 197 S N 2.067 117.739 115.700 -0.046 0.000 2.589 197 S HA 0.188 4.658 4.470 -0.001 0.000 0.265 197 S C -1.889 172.715 174.600 0.005 0.000 1.342 197 S CA -1.018 57.173 58.200 -0.016 0.000 1.005 197 S CB 0.866 64.073 63.200 0.011 0.000 0.909 197 S HN 0.417 nan 8.310 nan 0.000 0.555 198 P HA -0.023 nan 4.420 nan 0.000 0.215 198 P C 1.922 179.328 177.300 0.176 0.000 1.153 198 P CA 2.272 65.412 63.100 0.068 0.000 0.853 198 P CB -0.393 31.372 31.700 0.108 0.000 0.788 199 E N 0.252 120.561 120.200 0.182 0.000 2.110 199 E HA -0.285 4.065 4.350 -0.001 0.000 0.193 199 E C 1.992 178.700 176.600 0.181 0.000 0.988 199 E CA 1.571 58.099 56.400 0.213 0.000 0.804 199 E CB -1.624 28.143 29.700 0.112 0.000 0.745 199 E HN 0.439 nan 8.360 nan 0.000 0.458 200 Q N -1.033 118.832 119.800 0.108 0.000 2.079 200 Q HA 0.001 4.341 4.340 -0.001 0.000 0.200 200 Q C 2.516 178.581 176.000 0.108 0.000 0.974 200 Q CA 1.647 57.502 55.803 0.088 0.000 0.840 200 Q CB -0.138 28.627 28.738 0.045 0.000 0.898 200 Q HN 0.577 nan 8.270 nan 0.000 0.430 201 M N -0.683 118.967 119.600 0.083 0.000 2.229 201 M HA -0.128 4.352 4.480 -0.001 0.000 0.264 201 M C 1.515 177.801 176.300 -0.024 0.000 1.063 201 M CA 1.290 56.638 55.300 0.080 0.000 1.114 201 M CB -0.189 32.424 32.600 0.022 0.000 1.387 201 M HN 0.171 nan 8.290 nan 0.000 0.420 202 F N 1.088 121.064 119.950 0.044 0.000 2.333 202 F HA -0.168 4.358 4.527 -0.001 0.000 0.300 202 F C 2.117 177.924 175.800 0.011 0.000 1.083 202 F CA 1.120 59.130 58.000 0.017 0.000 1.395 202 F CB -0.243 38.766 39.000 0.014 0.000 1.056 202 F HN 0.222 nan 8.300 nan 0.000 0.529 203 E N -0.401 119.907 120.200 0.179 0.000 2.333 203 E HA -0.180 4.169 4.350 -0.001 0.000 0.198 203 E C 0.948 177.588 176.600 0.067 0.000 1.007 203 E CA 0.896 57.365 56.400 0.114 0.000 0.845 203 E CB -0.105 29.651 29.700 0.093 0.000 0.766 203 E HN 0.418 nan 8.360 nan 0.000 0.507 204 D N -0.014 120.405 120.400 0.032 0.000 2.369 204 D HA 0.051 4.691 4.640 -0.001 0.000 0.211 204 D C 0.059 176.295 176.300 -0.106 0.000 1.077 204 D CA 0.171 54.136 54.000 -0.057 0.000 0.842 204 D CB 0.643 41.357 40.800 -0.144 0.000 0.947 204 D HN 0.052 nan 8.370 nan 0.000 0.509 205 I N 1.300 121.850 120.570 -0.034 0.000 2.315 205 I HA 0.053 4.223 4.170 -0.001 0.000 0.291 205 I C 0.834 176.982 176.117 0.053 0.000 1.006 205 I CA -0.527 60.763 61.300 -0.016 0.000 1.265 205 I CB 1.204 39.248 38.000 0.074 0.000 1.387 205 I HN -0.244 nan 8.210 nan 0.000 0.475 206 S N 4.880 120.600 115.700 0.034 0.000 2.546 206 S HA 0.116 4.586 4.470 -0.001 0.000 0.290 206 S C 1.565 176.246 174.600 0.136 0.000 1.262 206 S CA 0.127 58.382 58.200 0.092 0.000 1.083 206 S CB 0.538 63.819 63.200 0.134 0.000 0.859 206 S HN 0.748 nan 8.310 nan 0.000 0.495 207 A N 4.403 127.274 122.820 0.085 0.000 2.009 207 A HA -0.153 4.166 4.320 -0.001 0.000 0.222 207 A C 1.921 179.522 177.584 0.028 0.000 1.175 207 A CA 2.548 54.617 52.037 0.053 0.000 0.651 207 A CB -1.685 17.329 19.000 0.024 0.000 0.815 207 A HN 1.055 nan 8.150 nan 0.000 0.459 208 D N -3.162 117.252 120.400 0.023 0.000 2.378 208 D HA 0.106 4.745 4.640 -0.001 0.000 0.227 208 D C 1.280 177.394 176.300 -0.310 0.000 1.012 208 D CA 1.135 55.057 54.000 -0.131 0.000 0.905 208 D CB -0.509 40.190 40.800 -0.167 0.000 0.895 208 D HN 0.712 nan 8.370 nan 0.000 0.532 209 Y N -1.949 118.354 120.300 0.005 0.000 2.448 209 Y HA 0.302 4.852 4.550 -0.001 0.000 0.257 209 Y C 2.827 178.753 175.900 0.043 0.000 1.089 209 Y CA 0.344 58.457 58.100 0.021 0.000 1.245 209 Y CB 0.404 38.853 38.460 -0.018 0.000 1.282 209 Y HN 0.239 nan 8.280 nan 0.000 0.529 210 R N 0.909 121.513 120.500 0.174 0.000 2.196 210 R HA -0.251 4.088 4.340 -0.001 0.000 0.227 210 R C 2.338 178.707 176.300 0.115 0.000 1.108 210 R CA 2.943 59.146 56.100 0.172 0.000 0.884 210 R CB -2.228 28.133 30.300 0.101 0.000 0.839 210 R HN 0.464 nan 8.270 nan 0.000 0.431 211 T N -1.779 112.791 114.554 0.026 0.000 2.721 211 T HA -0.181 4.169 4.350 -0.001 0.000 0.268 211 T C 1.405 176.109 174.700 0.007 0.000 1.038 211 T CA 1.858 63.954 62.100 -0.007 0.000 1.145 211 T CB -0.087 68.752 68.868 -0.049 0.000 0.858 211 T HN 0.481 nan 8.240 nan 0.000 0.459 212 K N -0.078 120.334 120.400 0.019 0.000 2.387 212 K HA 0.330 4.649 4.320 -0.001 0.000 0.203 212 K C 1.348 178.002 176.600 0.091 0.000 1.030 212 K CA 0.264 56.564 56.287 0.021 0.000 1.099 212 K CB 0.786 33.266 32.500 -0.033 0.000 0.863 212 K HN 0.433 nan 8.250 nan 0.000 0.529 213 T N -0.537 114.104 114.554 0.146 0.000 3.115 213 T HA 0.273 4.623 4.350 -0.001 0.000 0.256 213 T C 0.136 174.935 174.700 0.164 0.000 0.970 213 T CA 0.062 62.287 62.100 0.208 0.000 1.010 213 T CB 0.671 69.739 68.868 0.333 0.000 1.151 213 T HN 0.135 nan 8.240 nan 0.000 0.479 214 A N 0.967 123.891 122.820 0.173 0.000 2.337 214 A HA 0.801 5.121 4.320 -0.001 0.000 0.329 214 A C -0.225 177.519 177.584 0.266 0.000 1.146 214 A CA -0.430 51.712 52.037 0.175 0.000 0.800 214 A CB 1.511 20.617 19.000 0.176 0.000 1.220 214 A HN 0.143 nan 8.150 nan 0.000 0.472 215 T N 0.774 115.454 114.554 0.209 0.000 2.762 215 T HA 0.526 4.875 4.350 -0.001 0.000 0.301 215 T C -1.387 173.428 174.700 0.191 0.000 1.299 215 T CA -0.494 61.764 62.100 0.264 0.000 1.005 215 T CB 0.711 69.665 68.868 0.143 0.000 1.377 215 T HN 0.465 nan 8.240 nan 0.000 0.504 216 I N 3.369 124.063 120.570 0.207 0.000 2.353 216 I HA 0.514 4.684 4.170 -0.001 0.000 0.293 216 I C 0.264 176.434 176.117 0.090 0.000 0.992 216 I CA -0.214 61.163 61.300 0.129 0.000 1.268 216 I CB 0.809 38.905 38.000 0.160 0.000 1.387 216 I HN 0.853 nan 8.210 nan 0.000 0.478 217 E N 3.477 123.720 120.200 0.071 0.000 2.388 217 E HA 0.600 4.949 4.350 -0.001 0.000 0.280 217 E C -0.907 175.693 176.600 -0.001 0.000 1.019 217 E CA -1.086 55.347 56.400 0.055 0.000 0.806 217 E CB 1.088 30.849 29.700 0.101 0.000 1.246 217 E HN 0.373 nan 8.360 nan 0.000 0.443 218 K N 2.191 122.552 120.400 -0.064 0.000 2.326 218 K HA 0.306 4.626 4.320 -0.001 0.000 0.275 218 K C 0.238 176.628 176.600 -0.351 0.000 1.018 218 K CA -0.383 55.809 56.287 -0.158 0.000 0.962 218 K CB 0.028 32.449 32.500 -0.131 0.000 0.953 218 K HN 0.464 nan 8.250 nan 0.000 0.475 219 L N 3.946 124.846 121.223 -0.538 0.000 2.584 219 L HA 0.045 4.385 4.340 -0.001 0.000 0.272 219 L C -0.854 175.355 176.870 -1.101 0.000 1.195 219 L CA -1.100 53.045 54.840 -1.159 0.000 0.920 219 L CB 0.885 42.182 42.059 -1.270 0.000 1.173 219 L HN 0.742 nan 8.230 nan 0.000 0.489 220 P HA -0.139 nan 4.420 nan 0.000 0.233 220 P C 0.760 177.711 177.300 -0.581 0.000 1.167 220 P CA 0.927 63.633 63.100 -0.658 0.000 0.770 220 P CB 0.073 31.534 31.700 -0.398 0.000 0.837 221 F N -3.016 116.598 119.950 -0.559 0.000 2.660 221 F HA 0.395 4.922 4.527 -0.001 0.000 0.302 221 F C 0.393 175.891 175.800 -0.502 0.000 1.103 221 F CA -1.800 55.873 58.000 -0.545 0.000 1.340 221 F CB -1.234 37.304 39.000 -0.770 0.000 1.048 221 F HN -0.238 nan 8.300 nan 0.000 0.551 222 Y N 0.724 120.882 120.300 -0.237 0.000 2.429 222 Y HA 0.366 4.916 4.550 -0.001 0.000 0.342 222 Y C 1.227 177.062 175.900 -0.107 0.000 1.004 222 Y CA -1.356 56.679 58.100 -0.107 0.000 1.075 222 Y CB 1.914 40.297 38.460 -0.128 0.000 1.214 222 Y HN -0.212 nan 8.280 nan 0.000 0.455 223 K N 1.470 121.953 120.400 0.139 0.000 2.026 223 K HA -0.134 4.186 4.320 -0.001 0.000 0.208 223 K C 0.664 177.280 176.600 0.027 0.000 1.048 223 K CA 1.377 57.699 56.287 0.059 0.000 0.929 223 K CB -0.195 32.342 32.500 0.063 0.000 0.713 223 K HN 0.758 nan 8.250 nan 0.000 0.439 224 N N 1.314 120.026 118.700 0.020 0.000 2.621 224 N HA 0.208 4.948 4.740 -0.001 0.000 0.237 224 N C -0.789 174.710 175.510 -0.018 0.000 0.997 224 N CA -0.310 52.735 53.050 -0.008 0.000 0.918 224 N CB 1.371 39.847 38.487 -0.018 0.000 1.122 224 N HN 0.023 nan 8.380 nan 0.000 0.510 225 S N 0.264 115.950 115.700 -0.024 0.000 2.686 225 S HA 0.765 5.235 4.470 -0.001 0.000 0.270 225 S C 0.052 174.622 174.600 -0.050 0.000 1.194 225 S CA -0.317 57.860 58.200 -0.037 0.000 0.990 225 S CB 0.901 64.037 63.200 -0.108 0.000 1.029 225 S HN 0.536 nan 8.310 nan 0.000 0.560 226 V N 1.910 121.786 119.914 -0.064 0.000 2.864 226 V HA 0.482 4.602 4.120 -0.001 0.000 0.314 226 V C -0.341 175.703 176.094 -0.084 0.000 1.073 226 V CA -0.808 61.459 62.300 -0.056 0.000 0.956 226 V CB 1.850 33.663 31.823 -0.017 0.000 1.023 226 V HN 0.758 nan 8.190 nan 0.000 0.435 227 L N 3.133 124.319 121.223 -0.063 0.000 2.418 227 L HA 0.669 5.008 4.340 -0.001 0.000 0.265 227 L C 0.302 177.139 176.870 -0.054 0.000 1.143 227 L CA 0.362 55.170 54.840 -0.054 0.000 0.809 227 L CB 1.548 43.585 42.059 -0.036 0.000 1.124 227 L HN 0.933 nan 8.230 nan 0.000 0.456 228 S N 0.649 116.333 115.700 -0.027 0.000 2.636 228 S HA 0.559 5.028 4.470 -0.001 0.000 0.266 228 S C -1.237 173.365 174.600 0.003 0.000 1.147 228 S CA -0.930 57.272 58.200 0.004 0.000 0.815 228 S CB 1.544 64.778 63.200 0.056 0.000 1.119 228 S HN 0.151 nan 8.310 nan 0.000 0.470 229 V N 2.719 122.614 119.914 -0.031 0.000 2.398 229 V HA 0.719 4.838 4.120 -0.001 0.000 0.286 229 V C 0.313 176.366 176.094 -0.069 0.000 1.026 229 V CA -0.229 61.987 62.300 -0.141 0.000 0.868 229 V CB 1.190 32.797 31.823 -0.360 0.000 0.982 229 V HN 1.073 nan 8.190 nan 0.000 0.443 230 S N 5.689 121.344 115.700 -0.075 0.000 2.565 230 S HA 0.798 5.268 4.470 -0.001 0.000 0.290 230 S C -0.718 173.792 174.600 -0.149 0.000 1.150 230 S CA -0.697 57.364 58.200 -0.232 0.000 1.058 230 S CB 1.532 64.518 63.200 -0.357 0.000 1.032 230 S HN 0.491 nan 8.310 nan 0.000 0.510 231 I N 3.265 123.742 120.570 -0.156 0.000 2.382 231 I HA 0.310 4.480 4.170 -0.001 0.000 0.286 231 I C -0.228 175.942 176.117 0.089 0.000 1.002 231 I CA -0.486 60.804 61.300 -0.017 0.000 1.135 231 I CB 1.256 39.207 38.000 -0.082 0.000 1.288 231 I HN 0.698 nan 8.210 nan 0.000 0.448 232 H N 8.647 127.750 119.070 0.055 0.000 2.457 232 H HA 0.408 4.964 4.556 -0.001 0.000 0.335 232 H C -2.127 173.258 175.328 0.095 0.000 1.115 232 H CA -1.969 54.091 56.048 0.021 0.000 1.219 232 H CB 2.776 32.467 29.762 -0.118 0.000 1.471 232 H HN 0.334 nan 8.280 nan 0.000 0.491 233 P HA 0.108 nan 4.420 nan 0.000 0.267 233 P C 0.442 177.726 177.300 -0.027 0.000 1.289 233 P CA 0.223 63.257 63.100 -0.109 0.000 0.866 233 P CB 0.449 32.049 31.700 -0.167 0.000 1.309 234 C N 0.596 120.016 119.300 0.200 0.000 3.101 234 C HA 0.330 4.790 4.460 -0.001 0.000 0.253 234 C C 1.832 176.710 174.990 -0.187 0.000 1.754 234 C CA -0.323 58.712 59.018 0.027 0.000 1.756 234 C CB -0.795 27.017 27.740 0.120 0.000 3.227 234 C HN -0.005 nan 8.230 nan 0.000 0.483 235 K N 0.203 120.444 120.400 -0.264 0.000 2.167 235 K HA 0.015 4.334 4.320 -0.001 0.000 0.203 235 K C 1.223 177.847 176.600 0.040 0.000 1.052 235 K CA 1.417 57.551 56.287 -0.255 0.000 0.956 235 K CB 0.032 32.382 32.500 -0.251 0.000 0.735 235 K HN 0.745 nan 8.250 nan 0.000 0.451 236 H N -0.761 118.291 119.070 -0.029 0.000 4.375 236 H HA 0.440 4.996 4.556 -0.001 0.000 0.127 236 H C -0.641 174.697 175.328 0.017 0.000 1.246 236 H CA 0.358 56.409 56.048 0.005 0.000 1.022 236 H CB 0.024 29.788 29.762 0.003 0.000 1.472 236 H HN -0.019 nan 8.280 nan 0.000 0.308 237 A N 1.049 123.881 122.820 0.020 0.000 2.440 237 A HA 0.148 4.468 4.320 -0.001 0.000 0.251 237 A C 0.051 177.626 177.584 -0.015 0.000 1.089 237 A CA -0.115 51.898 52.037 -0.040 0.000 0.779 237 A CB -0.242 18.797 19.000 0.066 0.000 1.022 237 A HN 0.670 nan 8.150 nan 0.000 0.492 238 N N 3.332 122.019 118.700 -0.023 0.000 2.819 238 N HA 0.052 4.792 4.740 -0.001 0.000 0.284 238 N C 1.190 176.681 175.510 -0.032 0.000 1.196 238 N CA 0.011 53.060 53.050 -0.001 0.000 1.114 238 N CB 0.032 38.532 38.487 0.021 0.000 1.437 238 N HN 0.365 nan 8.380 nan 0.000 0.518 239 V N 2.882 122.735 119.914 -0.102 0.000 2.250 239 V HA -0.348 3.772 4.120 -0.001 0.000 0.253 239 V C 2.530 178.539 176.094 -0.142 0.000 1.065 239 V CA 1.513 63.696 62.300 -0.195 0.000 1.039 239 V CB -0.367 31.101 31.823 -0.591 0.000 0.647 239 V HN 0.601 nan 8.190 nan 0.000 0.446 240 M N -0.439 119.095 119.600 -0.109 0.000 2.108 240 M HA -0.194 4.286 4.480 -0.001 0.000 0.261 240 M C 2.202 178.521 176.300 0.031 0.000 1.066 240 M CA 2.066 57.345 55.300 -0.034 0.000 1.107 240 M CB -1.233 31.400 32.600 0.055 0.000 1.356 240 M HN 0.372 nan 8.290 nan 0.000 0.406 241 K N 0.963 121.392 120.400 0.048 0.000 2.026 241 K HA -0.051 4.268 4.320 -0.001 0.000 0.208 241 K C 1.737 178.349 176.600 0.021 0.000 1.048 241 K CA 1.454 57.768 56.287 0.046 0.000 0.929 241 K CB -0.611 31.912 32.500 0.037 0.000 0.713 241 K HN 0.335 nan 8.250 nan 0.000 0.439 242 I N 0.138 120.714 120.570 0.009 0.000 2.179 242 I HA -0.269 3.901 4.170 -0.001 0.000 0.242 242 I C 1.899 178.028 176.117 0.020 0.000 1.088 242 I CA 0.792 62.099 61.300 0.013 0.000 1.357 242 I CB -0.246 37.763 38.000 0.016 0.000 1.051 242 I HN 0.134 nan 8.210 nan 0.000 0.409 243 L N 0.157 121.391 121.223 0.018 0.000 2.046 243 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 243 L C 2.340 179.229 176.870 0.032 0.000 1.077 243 L CA 1.767 56.624 54.840 0.029 0.000 0.747 243 L CB -0.768 41.305 42.059 0.023 0.000 0.896 243 L HN 0.182 nan 8.230 nan 0.000 0.432 244 L N -1.070 120.174 121.223 0.035 0.000 2.093 244 L HA -0.212 4.127 4.340 -0.001 0.000 0.208 244 L C 2.159 179.039 176.870 0.015 0.000 1.085 244 L CA 0.966 55.831 54.840 0.042 0.000 0.755 244 L CB -0.589 41.507 42.059 0.062 0.000 0.904 244 L HN 0.258 nan 8.230 nan 0.000 0.435 245 D N 0.275 120.680 120.400 0.008 0.000 2.097 245 D HA -0.157 4.482 4.640 -0.001 0.000 0.197 245 D C 2.196 178.501 176.300 0.008 0.000 0.984 245 D CA 1.144 55.144 54.000 -0.001 0.000 0.826 245 D CB -0.047 40.753 40.800 -0.001 0.000 0.973 245 D HN 0.178 nan 8.370 nan 0.000 0.460 246 K N 0.295 120.705 120.400 0.017 0.000 2.103 246 K HA -0.090 4.229 4.320 -0.001 0.000 0.207 246 K C 2.089 178.704 176.600 0.024 0.000 1.048 246 K CA 0.592 56.893 56.287 0.022 0.000 0.930 246 K CB -0.060 32.458 32.500 0.030 0.000 0.716 246 K HN 0.015 nan 8.250 nan 0.000 0.444 247 V N 1.144 121.075 119.914 0.028 0.000 2.427 247 V HA -0.199 3.921 4.120 -0.001 0.000 0.248 247 V C 2.203 178.312 176.094 0.025 0.000 1.051 247 V CA 1.526 63.846 62.300 0.033 0.000 1.048 247 V CB -0.397 31.453 31.823 0.045 0.000 0.666 247 V HN 0.277 nan 8.190 nan 0.000 0.456 248 R N -0.568 119.941 120.500 0.015 0.000 2.090 248 R HA -0.070 4.270 4.340 -0.001 0.000 0.228 248 R C 2.268 178.571 176.300 0.006 0.000 1.110 248 R CA 1.099 57.202 56.100 0.006 0.000 0.973 248 R CB -0.440 29.853 30.300 -0.011 0.000 0.869 248 R HN 0.391 nan 8.270 nan 0.000 0.440 249 V N 0.676 120.594 119.914 0.007 0.000 2.295 249 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 249 V C 2.404 178.504 176.094 0.010 0.000 1.049 249 V CA 1.618 63.922 62.300 0.006 0.000 1.024 249 V CB -0.310 31.518 31.823 0.007 0.000 0.648 249 V HN 0.103 nan 8.190 nan 0.000 0.447 250 V N -0.102 119.820 119.914 0.015 0.000 2.332 250 V HA -0.280 3.839 4.120 -0.001 0.000 0.248 250 V C 2.602 178.706 176.094 0.016 0.000 1.055 250 V CA 2.148 64.458 62.300 0.017 0.000 1.038 250 V CB -0.793 31.043 31.823 0.023 0.000 0.651 250 V HN 0.487 nan 8.190 nan 0.000 0.450 251 R N -0.226 120.285 120.500 0.018 0.000 2.081 251 R HA -0.185 4.155 4.340 -0.001 0.000 0.235 251 R C 2.612 178.920 176.300 0.012 0.000 1.131 251 R CA 1.814 57.925 56.100 0.018 0.000 0.960 251 R CB -0.698 29.614 30.300 0.021 0.000 0.856 251 R HN 0.696 nan 8.270 nan 0.000 0.436 252 Q N 1.005 120.810 119.800 0.009 0.000 2.084 252 Q HA -0.214 4.126 4.340 -0.001 0.000 0.202 252 Q C 2.389 178.391 176.000 0.004 0.000 0.978 252 Q CA 2.266 58.072 55.803 0.005 0.000 0.844 252 Q CB -1.130 27.610 28.738 0.002 0.000 0.898 252 Q HN 0.617 nan 8.270 nan 0.000 0.426 253 R N 0.007 120.510 120.500 0.005 0.000 2.073 253 R HA -0.030 4.309 4.340 -0.001 0.000 0.234 253 R C 2.698 179.000 176.300 0.004 0.000 1.134 253 R CA 2.929 59.031 56.100 0.004 0.000 0.952 253 R CB -1.838 28.465 30.300 0.006 0.000 0.850 253 R HN 0.905 nan 8.270 nan 0.000 0.433 254 R N -0.038 120.466 120.500 0.007 0.000 2.105 254 R HA -0.083 4.256 4.340 -0.001 0.000 0.239 254 R C 2.811 179.114 176.300 0.005 0.000 1.135 254 R CA 2.620 58.725 56.100 0.008 0.000 0.967 254 R CB -1.759 28.548 30.300 0.013 0.000 0.861 254 R HN 0.816 nan 8.270 nan 0.000 0.442 255 R N 1.790 122.294 120.500 0.006 0.000 2.092 255 R HA -0.108 4.231 4.340 -0.001 0.000 0.231 255 R C 2.389 178.689 176.300 -0.000 0.000 1.119 255 R CA 2.142 58.245 56.100 0.005 0.000 0.970 255 R CB -0.692 29.613 30.300 0.007 0.000 0.864 255 R HN 0.836 nan 8.270 nan 0.000 0.440 256 K N -0.382 120.017 120.400 -0.001 0.000 2.186 256 K HA 0.140 4.460 4.320 -0.001 0.000 0.202 256 K C 2.201 178.796 176.600 -0.008 0.000 1.052 256 K CA 1.647 57.931 56.287 -0.005 0.000 0.965 256 K CB -0.235 32.263 32.500 -0.004 0.000 0.746 256 K HN 0.389 nan 8.250 nan 0.000 0.457 257 E N 1.617 121.813 120.200 -0.006 0.000 2.153 257 E HA -0.069 4.280 4.350 -0.001 0.000 0.194 257 E C 1.910 178.501 176.600 -0.015 0.000 0.988 257 E CA 1.438 57.833 56.400 -0.009 0.000 0.811 257 E CB -0.788 28.909 29.700 -0.006 0.000 0.746 257 E HN 0.346 nan 8.360 nan 0.000 0.466 258 L N 0.543 121.758 121.223 -0.012 0.000 2.027 258 L HA -0.123 4.217 4.340 -0.001 0.000 0.206 258 L C 2.593 179.447 176.870 -0.027 0.000 1.074 258 L CA 2.323 57.152 54.840 -0.018 0.000 0.745 258 L CB -0.262 41.792 42.059 -0.009 0.000 0.898 258 L HN 0.419 nan 8.230 nan 0.000 0.433 259 Q N -0.646 119.141 119.800 -0.021 0.000 2.124 259 Q HA -0.224 4.115 4.340 -0.001 0.000 0.202 259 Q C 1.991 177.971 176.000 -0.034 0.000 0.977 259 Q CA 1.833 57.620 55.803 -0.026 0.000 0.850 259 Q CB -0.221 28.507 28.738 -0.017 0.000 0.901 259 Q HN 0.647 nan 8.270 nan 0.000 0.429 260 E N 0.872 121.055 120.200 -0.029 0.000 2.106 260 E HA -0.216 4.133 4.350 -0.001 0.000 0.192 260 E C 1.825 178.400 176.600 -0.042 0.000 0.984 260 E CA 1.113 57.495 56.400 -0.030 0.000 0.806 260 E CB 0.044 29.731 29.700 -0.022 0.000 0.750 260 E HN 0.285 nan 8.360 nan 0.000 0.458 261 E N 1.180 121.353 120.200 -0.045 0.000 2.208 261 E HA -0.158 4.192 4.350 -0.001 0.000 0.193 261 E C 1.889 178.436 176.600 -0.089 0.000 0.988 261 E CA 0.946 57.311 56.400 -0.058 0.000 0.828 261 E CB 0.129 29.799 29.700 -0.050 0.000 0.763 261 E HN 0.212 nan 8.360 nan 0.000 0.478 262 Q N -0.115 119.629 119.800 -0.093 0.000 2.172 262 Q HA -0.114 4.225 4.340 -0.001 0.000 0.200 262 Q C 1.865 177.783 176.000 -0.137 0.000 0.964 262 Q CA 1.404 57.124 55.803 -0.138 0.000 0.855 262 Q CB 0.080 28.749 28.738 -0.114 0.000 0.918 262 Q HN 0.440 nan 8.270 nan 0.000 0.444 263 E N 0.619 120.764 120.200 -0.090 0.000 2.072 263 E HA -0.113 4.237 4.350 -0.001 0.000 0.190 263 E C 2.036 178.590 176.600 -0.075 0.000 0.982 263 E CA 0.585 56.940 56.400 -0.074 0.000 0.803 263 E CB -0.008 29.663 29.700 -0.048 0.000 0.755 263 E HN 0.251 nan 8.360 nan 0.000 0.453 264 L N 1.275 122.456 121.223 -0.070 0.000 2.079 264 L HA -0.193 4.146 4.340 -0.001 0.000 0.210 264 L C 1.210 178.033 176.870 -0.078 0.000 1.081 264 L CA 0.972 55.775 54.840 -0.061 0.000 0.752 264 L CB -0.109 41.919 42.059 -0.051 0.000 0.896 264 L HN 0.071 nan 8.230 nan 0.000 0.433 265 D N -0.232 120.099 120.400 -0.116 0.000 2.342 265 D HA 0.123 4.763 4.640 -0.001 0.000 0.221 265 D C 1.293 177.470 176.300 -0.206 0.000 1.101 265 D CA 0.637 54.547 54.000 -0.149 0.000 0.837 265 D CB 0.233 40.925 40.800 -0.180 0.000 0.938 265 D HN 0.273 nan 8.370 nan 0.000 0.508 266 G N 1.515 110.213 108.800 -0.170 0.000 2.379 266 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.297 266 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.297 266 G C 0.959 175.663 174.900 -0.326 0.000 1.004 266 G CA 0.878 45.877 45.100 -0.168 0.000 0.921 266 G HN 0.498 nan 8.290 nan 0.000 0.511 267 V N -3.254 116.346 119.914 -0.524 0.000 3.319 267 V HA 0.624 4.743 4.120 -0.001 0.000 0.317 267 V C 1.890 177.682 176.094 -0.502 0.000 1.411 267 V CA 1.187 62.856 62.300 -1.051 0.000 1.112 267 V CB 0.342 31.330 31.823 -1.391 0.000 1.031 267 V HN 0.721 nan 8.190 nan 0.000 0.448 268 G N 0.224 108.881 108.800 -0.238 0.000 2.708 268 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.210 268 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.210 268 G C 0.938 175.837 174.900 -0.002 0.000 1.141 268 G CA 0.930 45.973 45.100 -0.094 0.000 0.788 268 G HN 0.597 nan 8.290 nan 0.000 0.531 269 D N -1.406 119.028 120.400 0.058 0.000 2.469 269 D HA 0.033 4.673 4.640 -0.001 0.000 0.213 269 D C 0.106 176.584 176.300 0.297 0.000 1.135 269 D CA -0.658 53.434 54.000 0.153 0.000 0.834 269 D CB 0.350 41.236 40.800 0.145 0.000 1.009 269 D HN 0.041 nan 8.370 nan 0.000 0.507 280 S N 0.710 116.433 115.700 0.039 0.000 2.638 280 S HA 0.873 5.342 4.470 -0.001 0.000 0.298 280 S C 0.208 174.845 174.600 0.063 0.000 1.111 280 S CA -0.550 57.676 58.200 0.042 0.000 1.027 280 S CB 0.790 64.013 63.200 0.038 0.000 1.064 280 S HN 0.819 nan 8.310 nan 0.000 0.525 281 L N 2.481 123.752 121.223 0.080 0.000 2.313 281 L HA 0.572 4.911 4.340 -0.001 0.000 0.282 281 L C 0.988 178.013 176.870 0.259 0.000 1.092 281 L CA -0.550 54.379 54.840 0.148 0.000 0.831 281 L CB 0.759 42.908 42.059 0.152 0.000 1.159 281 L HN 0.955 nan 8.230 nan 0.000 0.442 282 R N 2.170 122.794 120.500 0.207 0.000 2.720 282 R HA 0.385 4.725 4.340 -0.001 0.000 0.272 282 R C 0.551 176.847 176.300 -0.007 0.000 0.991 282 R CA -0.092 56.107 56.100 0.165 0.000 1.010 282 R CB 1.039 31.337 30.300 -0.004 0.000 1.141 282 R HN 0.489 nan 8.270 nan 0.000 0.494 283 V N 0.756 120.462 119.914 -0.347 0.000 2.867 283 V HA -0.171 3.949 4.120 -0.001 0.000 0.260 283 V C 1.219 177.055 176.094 -0.431 0.000 1.099 283 V CA 2.330 64.093 62.300 -0.895 0.000 1.122 283 V CB -0.401 30.942 31.823 -0.799 0.000 0.708 283 V HN 0.887 nan 8.190 nan 0.000 0.490 284 D N -0.155 120.042 120.400 -0.338 0.000 2.182 284 D HA -0.195 4.444 4.640 -0.001 0.000 0.201 284 D C 1.746 177.734 176.300 -0.519 0.000 0.986 284 D CA 1.410 55.154 54.000 -0.427 0.000 0.847 284 D CB -0.016 40.384 40.800 -0.667 0.000 0.942 284 D HN 0.632 nan 8.370 nan 0.000 0.467 285 Q N -0.800 118.776 119.800 -0.374 0.000 2.246 285 Q HA 0.019 4.359 4.340 -0.001 0.000 0.202 285 Q C 1.118 177.137 176.000 0.032 0.000 0.883 285 Q CA -0.321 55.384 55.803 -0.163 0.000 0.952 285 Q CB 0.273 28.948 28.738 -0.105 0.000 1.078 285 Q HN 0.313 nan 8.270 nan 0.000 0.493 286 Y N 1.418 121.646 120.300 -0.119 0.000 2.097 286 Y HA -0.248 4.301 4.550 -0.001 0.000 0.282 286 Y C 1.628 177.565 175.900 0.061 0.000 1.152 286 Y CA 1.650 59.727 58.100 -0.038 0.000 1.136 286 Y CB 0.017 38.383 38.460 -0.157 0.000 0.975 286 Y HN 0.110 nan 8.280 nan 0.000 0.498 287 L N -0.474 120.826 121.223 0.127 0.000 2.201 287 L HA -0.210 4.130 4.340 -0.001 0.000 0.212 287 L C 2.254 179.172 176.870 0.080 0.000 1.105 287 L CA 1.040 55.931 54.840 0.084 0.000 0.775 287 L CB -0.487 41.553 42.059 -0.032 0.000 0.913 287 L HN 0.306 nan 8.230 nan 0.000 0.440 288 I N -1.114 119.506 120.570 0.083 0.000 2.315 288 I HA -0.216 3.953 4.170 -0.001 0.000 0.248 288 I C 2.344 178.501 176.117 0.066 0.000 1.117 288 I CA 0.788 62.146 61.300 0.098 0.000 1.404 288 I CB -0.177 37.941 38.000 0.196 0.000 1.071 288 I HN 0.007 nan 8.210 nan 0.000 0.419 289 V N 0.451 120.389 119.914 0.041 0.000 2.453 289 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 289 V C 2.241 178.351 176.094 0.026 0.000 1.048 289 V CA 1.554 63.864 62.300 0.016 0.000 1.049 289 V CB -0.608 31.201 31.823 -0.025 0.000 0.672 289 V HN 0.364 nan 8.190 nan 0.000 0.457 290 F N 0.588 120.444 119.950 -0.157 0.000 2.134 290 F HA -0.163 4.364 4.527 -0.001 0.000 0.299 290 F C 1.976 177.796 175.800 0.033 0.000 1.097 290 F CA 1.604 59.551 58.000 -0.088 0.000 1.264 290 F CB -0.249 38.675 39.000 -0.126 0.000 1.001 290 F HN 0.040 nan 8.300 nan 0.000 0.479 291 L N 0.300 121.499 121.223 -0.041 0.000 2.141 291 L HA -0.183 4.157 4.340 -0.001 0.000 0.209 291 L C 2.825 179.635 176.870 -0.099 0.000 1.094 291 L CA 1.449 56.234 54.840 -0.091 0.000 0.763 291 L CB -1.238 40.861 42.059 0.067 0.000 0.908 291 L HN 0.208 nan 8.230 nan 0.000 0.437 292 K N 0.340 120.707 120.400 -0.055 0.000 2.026 292 K HA -0.264 4.056 4.320 -0.001 0.000 0.208 292 K C 1.857 178.403 176.600 -0.090 0.000 1.048 292 K CA 1.878 58.136 56.287 -0.048 0.000 0.929 292 K CB -1.424 31.082 32.500 0.010 0.000 0.713 292 K HN 0.274 nan 8.250 nan 0.000 0.439 293 F N 1.634 121.441 119.950 -0.238 0.000 2.069 293 F HA -0.163 4.363 4.527 -0.001 0.000 0.298 293 F C 1.986 177.542 175.800 -0.406 0.000 1.113 293 F CA 1.450 59.272 58.000 -0.297 0.000 1.214 293 F CB -0.212 38.596 39.000 -0.320 0.000 0.978 293 F HN 0.096 nan 8.300 nan 0.000 0.474 294 I N 0.485 120.626 120.570 -0.714 0.000 2.248 294 I HA -0.317 3.852 4.170 -0.001 0.000 0.248 294 I C 2.331 178.124 176.117 -0.540 0.000 1.107 294 I CA 1.923 62.774 61.300 -0.748 0.000 1.373 294 I CB -1.999 35.668 38.000 -0.555 0.000 1.055 294 I HN 0.223 nan 8.210 nan 0.000 0.418 295 T N 0.742 115.087 114.554 -0.348 0.000 2.833 295 T HA -0.135 4.214 4.350 -0.001 0.000 0.269 295 T C 2.162 176.699 174.700 -0.273 0.000 1.054 295 T CA 1.734 63.675 62.100 -0.264 0.000 1.135 295 T CB -0.326 68.388 68.868 -0.258 0.000 0.869 295 T HN 0.602 nan 8.240 nan 0.000 0.466 296 S N 0.602 116.073 115.700 -0.383 0.000 2.387 296 S HA 0.014 4.484 4.470 -0.001 0.000 0.226 296 S C 2.242 176.488 174.600 -0.589 0.000 1.026 296 S CA 1.032 59.006 58.200 -0.376 0.000 0.972 296 S CB -0.579 62.415 63.200 -0.343 0.000 0.814 296 S HN 0.283 nan 8.310 nan 0.000 0.477 297 V N 2.136 121.494 119.914 -0.927 0.000 2.427 297 V HA -0.040 4.079 4.120 -0.001 0.000 0.248 297 V C 1.534 177.381 176.094 -0.411 0.000 1.051 297 V CA 1.744 63.537 62.300 -0.846 0.000 1.048 297 V CB -0.488 30.753 31.823 -0.970 0.000 0.666 297 V HN 0.788 nan 8.190 nan 0.000 0.456 298 T N -2.407 111.929 114.554 -0.363 0.000 3.466 298 T HA 0.303 4.652 4.350 -0.001 0.000 0.297 298 T C -1.402 173.207 174.700 -0.152 0.000 1.640 298 T CA -1.321 60.627 62.100 -0.252 0.000 1.631 298 T CB 1.125 69.807 68.868 -0.310 0.000 0.928 298 T HN 0.261 nan 8.240 nan 0.000 0.688 299 P HA -0.134 nan 4.420 nan 0.000 0.219 299 P C 1.449 178.761 177.300 0.021 0.000 1.146 299 P CA 0.955 64.046 63.100 -0.015 0.000 0.808 299 P CB 0.103 31.794 31.700 -0.015 0.000 0.779 300 S N -1.565 114.126 115.700 -0.016 0.000 2.593 300 S HA 0.124 4.594 4.470 -0.001 0.000 0.217 300 S C 0.927 175.533 174.600 0.010 0.000 0.966 300 S CA -0.396 57.802 58.200 -0.004 0.000 0.914 300 S CB -0.827 62.365 63.200 -0.013 0.000 0.776 300 S HN 0.038 nan 8.310 nan 0.000 0.523 301 I N 2.576 123.152 120.570 0.011 0.000 2.352 301 I HA 0.175 4.345 4.170 -0.001 0.000 0.290 301 I C 0.597 176.825 176.117 0.185 0.000 1.036 301 I CA -0.484 60.845 61.300 0.049 0.000 1.336 301 I CB 1.105 39.081 38.000 -0.040 0.000 1.407 301 I HN 0.302 nan 8.210 nan 0.000 0.497 302 Q N 4.556 124.447 119.800 0.153 0.000 2.326 302 Q HA -0.126 4.214 4.340 -0.001 0.000 0.314 302 Q C -0.191 175.941 176.000 0.219 0.000 1.091 302 Q CA 0.251 56.151 55.803 0.162 0.000 0.974 302 Q CB 0.457 29.242 28.738 0.077 0.000 1.220 302 Q HN 0.470 nan 8.270 nan 0.000 0.398 303 H N 2.841 121.802 119.070 -0.182 0.000 2.930 303 H HA 0.067 4.622 4.556 -0.001 0.000 0.307 303 H C -0.468 174.633 175.328 -0.379 0.000 1.247 303 H CA -0.105 55.643 56.048 -0.499 0.000 1.181 303 H CB -0.054 29.476 29.762 -0.387 0.000 1.390 303 H HN 0.599 nan 8.280 nan 0.000 0.549 304 D N -0.662 119.706 120.400 -0.054 0.000 2.378 304 D HA -0.103 4.537 4.640 -0.001 0.000 0.227 304 D C 0.713 177.025 176.300 0.019 0.000 1.012 304 D CA 0.557 54.565 54.000 0.013 0.000 0.905 304 D CB -0.083 40.749 40.800 0.053 0.000 0.895 304 D HN 0.687 nan 8.370 nan 0.000 0.532 305 Y N -3.069 117.180 120.300 -0.086 0.000 2.584 305 Y HA 0.609 5.159 4.550 -0.001 0.000 0.254 305 Y C 0.631 176.338 175.900 -0.321 0.000 1.177 305 Y CA -0.292 57.744 58.100 -0.107 0.000 1.216 305 Y CB -0.212 38.252 38.460 0.008 0.000 1.172 305 Y HN -0.191 nan 8.280 nan 0.000 0.529 306 T N 0.000 114.273 114.554 -0.468 0.000 3.816 306 T HA 0.000 4.350 4.350 -0.001 0.000 0.228 306 T CA 0.000 61.859 62.100 -0.402 0.000 1.349 306 T CB 0.000 68.597 68.868 -0.451 0.000 0.612 306 T HN 0.000 nan 8.240 nan 0.000 0.658