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 2zml_1_C DATA FIRST_RESID 1 DATA SEQUENCE KTISFNFNQF HQNEEQLKLQ RDARISSNSV LELTKVVNGV PTWNSTGRAL DATA SEQUENCE YAKPVQVWDS TTGNVASFET RFSFSIRQPF PRPHPADGLV FFIAPPNTQT DATA SEQUENCE GEGGGYFGIY NPLSPYPFVA VEFDTFRNTW DPQIPHIGID VNSVISTKTV DATA SEQUENCE PFTLDNGGIA NVVIKYDAST KILHVVLVFP SLGTIYTIAD IVDLKQVLPE DATA SEQUENCE SVNVGFSAAT GDPSGKQRNA TETHDILSWS FSASLPG 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.635 176.600 0.058 0.000 0.988 1 K CA 0.000 56.316 56.287 0.048 0.000 0.838 1 K CB 0.000 32.531 32.500 0.051 0.000 1.064 2 T N 3.573 118.158 114.554 0.052 0.000 2.907 2 T HA 0.571 4.922 4.350 0.001 0.000 0.292 2 T C -1.306 173.435 174.700 0.068 0.000 1.043 2 T CA -0.700 61.432 62.100 0.054 0.000 1.003 2 T CB 1.089 69.973 68.868 0.027 0.000 1.084 2 T HN 0.451 nan 8.240 nan 0.000 0.483 3 I N 2.364 122.986 120.570 0.087 0.000 2.534 3 I HA 0.681 4.852 4.170 0.001 0.000 0.288 3 I C -1.314 174.852 176.117 0.082 0.000 1.077 3 I CA -0.307 61.065 61.300 0.121 0.000 1.051 3 I CB 1.697 39.810 38.000 0.187 0.000 1.234 3 I HN 0.645 nan 8.210 nan 0.000 0.425 4 S N 8.116 123.843 115.700 0.044 0.000 2.546 4 S HA 0.869 5.340 4.470 0.001 0.000 0.272 4 S C -1.375 173.192 174.600 -0.054 0.000 1.140 4 S CA -0.410 57.741 58.200 -0.082 0.000 0.920 4 S CB 1.104 64.251 63.200 -0.088 0.000 1.083 4 S HN 0.503 nan 8.310 nan 0.000 0.476 5 F N 2.232 122.048 119.950 -0.223 0.000 2.641 5 F HA 0.806 5.333 4.527 0.000 0.000 0.308 5 F C -1.047 174.491 175.800 -0.437 0.000 1.105 5 F CA -0.966 56.808 58.000 -0.377 0.000 0.964 5 F CB 0.926 39.592 39.000 -0.557 0.000 1.294 5 F HN 0.542 nan 8.300 nan 0.000 0.442 6 N N 1.142 119.679 118.700 -0.272 0.000 2.262 6 N HA 0.761 5.502 4.740 0.001 0.000 0.295 6 N C -2.291 172.917 175.510 -0.505 0.000 1.161 6 N CA -0.712 52.173 53.050 -0.274 0.000 0.767 6 N CB 1.844 40.231 38.487 -0.167 0.000 1.499 6 N HN 0.588 nan 8.380 nan 0.000 0.476 7 F N 1.227 121.185 119.950 0.014 0.000 2.745 7 F HA 0.413 4.940 4.527 0.000 0.000 0.343 7 F C 0.917 176.627 175.800 -0.149 0.000 1.196 7 F CA -0.676 57.261 58.000 -0.105 0.000 1.021 7 F CB 1.416 40.297 39.000 -0.198 0.000 1.297 7 F HN 0.580 nan 8.300 nan 0.000 0.486 8 N N 1.424 120.148 118.700 0.039 0.000 2.376 8 N HA 0.100 4.840 4.740 0.001 0.000 0.177 8 N C 0.536 176.042 175.510 -0.007 0.000 1.024 8 N CA 0.597 53.665 53.050 0.029 0.000 0.893 8 N CB 0.372 38.880 38.487 0.036 0.000 0.980 8 N HN 0.661 nan 8.380 nan 0.000 0.439 9 Q N 0.299 120.072 119.800 -0.046 0.000 2.472 9 Q HA 0.487 4.827 4.340 0.001 0.000 0.281 9 Q C -1.906 174.050 176.000 -0.074 0.000 0.997 9 Q CA -0.727 55.049 55.803 -0.045 0.000 0.828 9 Q CB 0.610 29.401 28.738 0.089 0.000 1.443 9 Q HN 0.159 nan 8.270 nan 0.000 0.390 10 F N 1.410 121.506 119.950 0.243 0.000 2.420 10 F HA 0.636 5.163 4.527 0.001 0.000 0.342 10 F C 0.275 176.218 175.800 0.238 0.000 1.113 10 F CA -0.567 57.576 58.000 0.237 0.000 1.059 10 F CB 1.793 40.835 39.000 0.070 0.000 1.128 10 F HN 0.682 nan 8.300 nan 0.000 0.475 11 H N 0.990 120.211 119.070 0.251 0.000 2.467 11 H HA 0.464 5.021 4.556 0.001 0.000 0.326 11 H C 0.341 175.753 175.328 0.140 0.000 1.094 11 H CA -0.419 55.729 56.048 0.166 0.000 1.253 11 H CB 0.877 30.723 29.762 0.140 0.000 1.439 11 H HN 0.747 nan 8.280 nan 0.000 0.479 12 Q N 0.931 120.830 119.800 0.164 0.000 2.349 12 Q HA 0.372 4.712 4.340 0.001 0.000 0.287 12 Q C 0.820 176.898 176.000 0.129 0.000 1.044 12 Q CA 0.100 55.970 55.803 0.112 0.000 0.918 12 Q CB -1.303 27.474 28.738 0.066 0.000 1.242 12 Q HN 1.278 nan 8.270 nan 0.000 0.405 13 N N 1.027 119.784 118.700 0.094 0.000 2.610 13 N HA -0.081 4.660 4.740 0.001 0.000 0.271 13 N C -0.369 175.207 175.510 0.109 0.000 1.146 13 N CA 0.811 53.910 53.050 0.082 0.000 0.711 13 N CB -1.396 nan 38.487 nan 0.000 0.883 13 N HN 0.847 nan 8.380 nan 0.000 0.548 14 E N -0.060 120.208 120.200 0.114 0.000 2.133 14 E HA 0.539 4.890 4.350 0.001 0.000 0.274 14 E C 1.406 178.059 176.600 0.088 0.000 0.930 14 E CA 0.369 56.853 56.400 0.139 0.000 0.770 14 E CB 1.078 30.900 29.700 0.204 0.000 1.104 14 E HN 0.849 nan 8.360 nan 0.000 0.403 15 E N 3.714 123.954 120.200 0.066 0.000 2.274 15 E HA -0.153 4.197 4.350 0.001 0.000 0.194 15 E C 1.251 177.844 176.600 -0.012 0.000 0.996 15 E CA 0.944 57.355 56.400 0.017 0.000 0.840 15 E CB -0.159 29.544 29.700 0.004 0.000 0.772 15 E HN 0.315 nan 8.360 nan 0.000 0.491 16 Q N -0.925 118.907 119.800 0.054 0.000 2.432 16 Q HA 0.258 4.598 4.340 0.001 0.000 0.205 16 Q C 0.573 176.560 176.000 -0.023 0.000 0.945 16 Q CA 0.239 56.051 55.803 0.015 0.000 0.924 16 Q CB 0.265 29.176 28.738 0.288 0.000 1.016 16 Q HN 0.489 nan 8.270 nan 0.000 0.503 17 L N 0.123 121.369 121.223 0.039 0.000 2.313 17 L HA 0.460 4.800 4.340 0.001 0.000 0.268 17 L C 0.062 176.918 176.870 -0.024 0.000 1.010 17 L CA -0.655 54.197 54.840 0.020 0.000 0.814 17 L CB 1.591 43.671 42.059 0.035 0.000 1.304 17 L HN -0.256 nan 8.230 nan 0.000 0.441 18 K N 2.067 122.455 120.400 -0.021 0.000 2.535 18 K HA 0.478 4.799 4.320 0.001 0.000 0.253 18 K C -1.705 174.886 176.600 -0.015 0.000 0.953 18 K CA -0.716 55.552 56.287 -0.031 0.000 0.863 18 K CB 1.419 33.889 32.500 -0.050 0.000 1.111 18 K HN 0.259 nan 8.250 nan 0.000 0.431 19 L N 3.436 124.648 121.223 -0.017 0.000 2.309 19 L HA 0.418 4.758 4.340 0.001 0.000 0.282 19 L C -0.153 176.708 176.870 -0.014 0.000 1.036 19 L CA -0.088 54.741 54.840 -0.019 0.000 0.806 19 L CB 1.597 43.641 42.059 -0.025 0.000 1.220 19 L HN 0.576 nan 8.230 nan 0.000 0.429 20 Q N 3.054 122.848 119.800 -0.011 0.000 2.394 20 Q HA 0.637 4.977 4.340 0.001 0.000 0.273 20 Q C -0.327 175.666 176.000 -0.012 0.000 1.089 20 Q CA -0.966 54.831 55.803 -0.010 0.000 0.812 20 Q CB 2.627 31.363 28.738 -0.003 0.000 1.353 20 Q HN 0.417 nan 8.270 nan 0.000 0.438 21 R N 0.639 121.131 120.500 -0.013 0.000 3.853 21 R HA -0.221 4.119 4.340 0.001 0.000 0.440 21 R C 0.304 176.598 176.300 -0.010 0.000 0.241 21 R CA 1.705 57.797 56.100 -0.013 0.000 1.395 21 R CB -1.508 28.781 30.300 -0.017 0.000 0.984 21 R HN 0.845 nan 8.270 nan 0.000 0.570 22 D N 1.665 122.060 120.400 -0.007 0.000 2.378 22 D HA 0.173 4.813 4.640 0.001 0.000 0.227 22 D C 0.416 176.713 176.300 -0.004 0.000 1.012 22 D CA 1.005 55.006 54.000 0.001 0.000 0.905 22 D CB -0.235 40.572 40.800 0.012 0.000 0.895 22 D HN 0.539 nan 8.370 nan 0.000 0.532 23 A N 1.650 124.461 122.820 -0.016 0.000 2.488 23 A HA 0.408 4.728 4.320 0.001 0.000 0.249 23 A C 0.680 178.243 177.584 -0.035 0.000 1.083 23 A CA -0.053 51.964 52.037 -0.033 0.000 0.768 23 A CB 0.213 19.187 19.000 -0.044 0.000 1.017 23 A HN 0.217 nan 8.150 nan 0.000 0.496 24 R N 1.785 122.257 120.500 -0.046 0.000 2.664 24 R HA 0.529 4.870 4.340 0.001 0.000 0.266 24 R C -1.820 174.450 176.300 -0.049 0.000 1.046 24 R CA -0.844 55.234 56.100 -0.036 0.000 0.885 24 R CB 0.845 31.137 30.300 -0.013 0.000 1.254 24 R HN 0.446 nan 8.270 nan 0.000 0.465 25 I N 2.530 123.083 120.570 -0.028 0.000 2.342 25 I HA 0.135 4.306 4.170 0.001 0.000 0.291 25 I C 0.981 177.107 176.117 0.014 0.000 1.010 25 I CA -0.429 60.866 61.300 -0.008 0.000 1.308 25 I CB 1.687 39.711 38.000 0.040 0.000 1.400 25 I HN 0.808 nan 8.210 nan 0.000 0.488 26 S N 3.712 119.422 115.700 0.017 0.000 2.634 26 S HA 0.206 4.677 4.470 0.001 0.000 0.261 26 S C 1.136 175.750 174.600 0.023 0.000 1.271 26 S CA -0.565 57.647 58.200 0.020 0.000 0.985 26 S CB 1.427 64.638 63.200 0.019 0.000 0.968 26 S HN 0.609 nan 8.310 nan 0.000 0.568 27 S N 1.941 117.651 115.700 0.016 0.000 2.359 27 S HA -0.159 4.311 4.470 0.001 0.000 0.224 27 S C 1.412 176.014 174.600 0.003 0.000 1.035 27 S CA 1.695 59.901 58.200 0.009 0.000 1.018 27 S CB -0.972 62.233 63.200 0.008 0.000 0.876 27 S HN 0.953 nan 8.310 nan 0.000 0.448 28 N N 1.280 119.987 118.700 0.012 0.000 2.485 28 N HA 0.296 5.037 4.740 0.001 0.000 0.199 28 N C 0.501 176.027 175.510 0.027 0.000 1.236 28 N CA 0.825 53.883 53.050 0.013 0.000 0.852 28 N CB -0.811 37.688 38.487 0.020 0.000 1.018 28 N HN 0.424 nan 8.380 nan 0.000 0.457 29 S N -1.867 113.853 115.700 0.034 0.000 3.482 29 S HA -0.141 4.329 4.470 0.001 0.000 0.294 29 S C 0.187 174.905 174.600 0.196 0.000 1.244 29 S CA 0.803 59.054 58.200 0.084 0.000 0.911 29 S CB -2.490 60.723 63.200 0.021 0.000 1.070 29 S HN 1.064 nan 8.310 nan 0.000 0.614 30 V N -0.964 119.035 119.914 0.143 0.000 2.612 30 V HA 0.910 5.031 4.120 0.001 0.000 0.301 30 V C 0.263 176.382 176.094 0.042 0.000 1.046 30 V CA -1.044 61.352 62.300 0.160 0.000 0.946 30 V CB 1.747 33.624 31.823 0.090 0.000 1.003 30 V HN 1.220 nan 8.190 nan 0.000 0.459 31 L N 4.582 125.730 121.223 -0.125 0.000 2.295 31 L HA 0.494 4.835 4.340 0.001 0.000 0.288 31 L C 0.230 176.962 176.870 -0.231 0.000 1.079 31 L CA 0.333 54.938 54.840 -0.392 0.000 0.830 31 L CB 0.017 41.451 42.059 -1.041 0.000 1.200 31 L HN 0.846 nan 8.230 nan 0.000 0.438 32 E N 5.854 125.974 120.200 -0.133 0.000 2.044 32 E HA 0.129 4.480 4.350 0.001 0.000 0.282 32 E C 0.756 177.317 176.600 -0.065 0.000 1.031 32 E CA -0.206 56.153 56.400 -0.069 0.000 0.824 32 E CB 1.095 30.779 29.700 -0.026 0.000 1.076 32 E HN 0.730 nan 8.360 nan 0.000 0.395 33 L N 1.809 123.000 121.223 -0.055 0.000 2.027 33 L HA -0.081 4.259 4.340 0.001 0.000 0.206 33 L C 1.439 178.318 176.870 0.016 0.000 1.074 33 L CA 1.119 55.937 54.840 -0.037 0.000 0.745 33 L CB -0.411 41.626 42.059 -0.037 0.000 0.898 33 L HN 0.493 nan 8.230 nan 0.000 0.433 34 T N -2.729 111.874 114.554 0.082 0.000 2.918 34 T HA 0.288 4.638 4.350 0.001 0.000 0.286 34 T C -0.247 174.501 174.700 0.079 0.000 1.026 34 T CA -0.932 61.231 62.100 0.105 0.000 1.031 34 T CB 2.150 71.155 68.868 0.229 0.000 1.046 34 T HN -0.073 nan 8.240 nan 0.000 0.479 35 K N 0.584 121.028 120.400 0.073 0.000 2.511 35 K HA 0.312 4.632 4.320 0.001 0.000 0.280 35 K C -0.916 175.725 176.600 0.067 0.000 1.008 35 K CA -0.188 56.138 56.287 0.064 0.000 1.050 35 K CB 0.179 32.722 32.500 0.072 0.000 0.889 35 K HN 0.523 nan 8.250 nan 0.000 0.484 36 V N 5.916 125.860 119.914 0.049 0.000 2.567 36 V HA 0.381 4.501 4.120 0.001 0.000 0.298 36 V C -1.282 174.835 176.094 0.038 0.000 1.047 36 V CA -0.684 61.641 62.300 0.041 0.000 0.880 36 V CB 1.702 33.537 31.823 0.020 0.000 1.009 36 V HN 0.521 nan 8.190 nan 0.000 0.429 37 V N 3.293 123.234 119.914 0.045 0.000 2.448 37 V HA 0.636 4.756 4.120 0.001 0.000 0.295 37 V C 0.210 176.325 176.094 0.034 0.000 1.025 37 V CA -0.005 62.318 62.300 0.039 0.000 0.859 37 V CB 0.859 32.709 31.823 0.045 0.000 0.988 37 V HN 1.072 nan 8.190 nan 0.000 0.431 38 N N 3.782 122.497 118.700 0.026 0.000 2.725 38 N HA -0.177 4.564 4.740 0.001 0.000 0.251 38 N C 1.088 176.611 175.510 0.022 0.000 1.031 38 N CA 0.696 53.760 53.050 0.022 0.000 0.720 38 N CB -1.162 37.339 38.487 0.023 0.000 0.930 38 N HN 1.955 nan 8.380 nan 0.000 0.543 39 G N -2.113 106.697 108.800 0.016 0.000 2.168 39 G HA2 -0.309 3.651 3.960 0.001 0.000 0.263 39 G HA3 -0.309 3.651 3.960 0.001 0.000 0.263 39 G C 0.014 174.916 174.900 0.003 0.000 0.977 39 G CA 0.448 45.552 45.100 0.006 0.000 0.659 39 G HN 0.473 nan 8.290 nan 0.000 0.533 40 V N 2.270 122.199 119.914 0.025 0.000 2.531 40 V HA 0.565 4.685 4.120 0.001 0.000 0.301 40 V C -1.863 174.267 176.094 0.060 0.000 1.034 40 V CA -1.651 60.676 62.300 0.045 0.000 0.865 40 V CB 2.444 34.336 31.823 0.116 0.000 0.995 40 V HN 0.168 nan 8.190 nan 0.000 0.424 41 P HA 0.268 nan 4.420 nan 0.000 0.275 41 P C -0.341 177.052 177.300 0.156 0.000 1.227 41 P CA 0.088 63.229 63.100 0.069 0.000 0.781 41 P CB 1.226 32.929 31.700 0.004 0.000 0.906 42 T N -0.020 114.634 114.554 0.167 0.000 2.949 42 T HA 0.606 4.956 4.350 0.001 0.000 0.287 42 T C 0.202 175.098 174.700 0.326 0.000 1.034 42 T CA -0.698 61.538 62.100 0.227 0.000 1.018 42 T CB 0.872 69.875 68.868 0.225 0.000 1.135 42 T HN 0.524 nan 8.240 nan 0.000 0.532 43 W N 0.885 122.219 121.300 0.058 0.000 1.998 43 W HA 0.487 5.147 4.660 0.001 0.000 0.441 43 W C 0.409 176.942 176.519 0.024 0.000 1.859 43 W CA -1.356 56.012 57.345 0.039 0.000 2.071 43 W CB -1.518 27.953 29.460 0.019 0.000 1.474 43 W HN 0.861 nan 8.180 nan 0.000 0.734 44 N N -0.227 118.360 118.700 -0.188 0.000 2.708 44 N HA -0.245 4.495 4.740 0.001 0.000 0.249 44 N C -1.107 174.332 175.510 -0.119 0.000 1.097 44 N CA 1.249 54.084 53.050 -0.359 0.000 0.710 44 N CB -1.290 36.769 38.487 -0.714 0.000 1.032 44 N HN 0.673 nan 8.380 nan 0.000 0.551 45 S N -0.834 114.859 115.700 -0.012 0.000 2.503 45 S HA 0.806 5.277 4.470 0.001 0.000 0.301 45 S C -0.707 173.897 174.600 0.007 0.000 1.087 45 S CA 0.033 58.244 58.200 0.019 0.000 1.042 45 S CB 1.396 64.643 63.200 0.078 0.000 1.043 45 S HN 0.241 nan 8.310 nan 0.000 0.489 46 T N 2.626 117.177 114.554 -0.005 0.000 3.032 46 T HA 0.720 5.070 4.350 0.001 0.000 0.312 46 T C -0.393 174.297 174.700 -0.016 0.000 1.078 46 T CA -0.708 61.381 62.100 -0.017 0.000 1.028 46 T CB 1.548 70.397 68.868 -0.032 0.000 1.091 46 T HN 0.891 nan 8.240 nan 0.000 0.457 47 G N 1.899 110.686 108.800 -0.022 0.000 2.718 47 G HA2 0.754 4.714 3.960 0.001 0.000 0.295 47 G HA3 0.754 4.714 3.960 0.001 0.000 0.295 47 G C -1.648 173.238 174.900 -0.024 0.000 1.421 47 G CA -0.934 44.154 45.100 -0.021 0.000 0.902 47 G HN 0.643 nan 8.290 nan 0.000 0.501 48 R N -0.587 119.908 120.500 -0.008 0.000 2.808 48 R HA 0.833 5.174 4.340 0.001 0.000 0.272 48 R C -0.967 175.354 176.300 0.034 0.000 0.995 48 R CA -0.909 55.210 56.100 0.033 0.000 0.917 48 R CB 2.650 32.986 30.300 0.060 0.000 1.217 48 R HN 0.835 nan 8.270 nan 0.000 0.471 49 A N 2.347 125.210 122.820 0.072 0.000 2.414 49 A HA 0.541 4.861 4.320 0.001 0.000 0.286 49 A C -1.413 176.214 177.584 0.072 0.000 1.073 49 A CA -0.650 51.412 52.037 0.041 0.000 0.727 49 A CB 0.963 19.950 19.000 -0.022 0.000 1.215 49 A HN 0.316 nan 8.150 nan 0.000 0.430 50 L N 1.746 123.001 121.223 0.054 0.000 2.334 50 L HA 0.410 4.750 4.340 0.001 0.000 0.273 50 L C -0.268 176.672 176.870 0.116 0.000 1.013 50 L CA -0.634 54.227 54.840 0.035 0.000 0.816 50 L CB 1.194 43.230 42.059 -0.038 0.000 1.278 50 L HN 0.791 nan 8.230 nan 0.000 0.431 51 Y N 1.435 121.757 120.300 0.036 0.000 2.465 51 Y HA 0.233 4.784 4.550 0.001 0.000 0.331 51 Y C 1.293 177.116 175.900 -0.128 0.000 1.102 51 Y CA 0.128 58.171 58.100 -0.095 0.000 1.358 51 Y CB 1.290 39.543 38.460 -0.345 0.000 1.213 51 Y HN 0.787 nan 8.280 nan 0.000 0.525 52 A N 4.885 127.349 122.820 -0.593 0.000 1.927 52 A HA -0.129 4.191 4.320 0.001 0.000 0.220 52 A C 1.472 178.795 177.584 -0.435 0.000 1.185 52 A CA 2.096 53.861 52.037 -0.453 0.000 0.639 52 A CB -1.137 17.626 19.000 -0.395 0.000 0.820 52 A HN 0.783 nan 8.150 nan 0.000 0.451 53 K N 1.121 121.119 120.400 -0.669 0.000 2.118 53 K HA 0.583 4.903 4.320 0.001 0.000 0.267 53 K C -2.681 173.884 176.600 -0.059 0.000 0.991 53 K CA -1.901 54.218 56.287 -0.281 0.000 0.916 53 K CB -0.001 32.381 32.500 -0.198 0.000 1.041 53 K HN 0.405 nan 8.250 nan 0.000 0.455 54 P HA 0.389 nan 4.420 nan 0.000 0.281 54 P C -0.485 176.844 177.300 0.047 0.000 1.249 54 P CA -0.376 62.722 63.100 -0.003 0.000 0.810 54 P CB 1.222 32.903 31.700 -0.032 0.000 1.008 55 V N -0.209 119.727 119.914 0.037 0.000 2.715 55 V HA 0.469 4.590 4.120 0.001 0.000 0.310 55 V C -0.311 175.816 176.094 0.055 0.000 1.054 55 V CA -0.966 61.375 62.300 0.069 0.000 0.928 55 V CB 1.629 33.490 31.823 0.064 0.000 1.007 55 V HN 0.530 nan 8.190 nan 0.000 0.437 56 Q N 2.048 121.892 119.800 0.073 0.000 2.360 56 Q HA 0.439 4.779 4.340 0.001 0.000 0.254 56 Q C 0.580 176.657 176.000 0.128 0.000 0.975 56 Q CA -0.296 55.538 55.803 0.051 0.000 0.912 56 Q CB 1.815 30.564 28.738 0.020 0.000 1.212 56 Q HN 1.041 nan 8.270 nan 0.000 0.452 57 V N 2.731 122.749 119.914 0.175 0.000 3.235 57 V HA 0.256 4.377 4.120 0.001 0.000 0.259 57 V C 0.166 176.521 176.094 0.435 0.000 1.133 57 V CA 0.043 62.530 62.300 0.311 0.000 1.128 57 V CB -0.559 31.465 31.823 0.336 0.000 0.757 57 V HN 0.692 nan 8.190 nan 0.000 0.469 58 W N -0.442 120.919 121.300 0.102 0.000 3.248 58 W HA 0.669 5.330 4.660 0.001 0.000 0.311 58 W C -2.456 174.105 176.519 0.069 0.000 1.258 58 W CA -1.332 56.069 57.345 0.093 0.000 1.191 58 W CB 1.275 30.791 29.460 0.093 0.000 1.389 58 W HN 0.074 nan 8.180 nan 0.000 0.561 59 D N 1.019 121.512 120.400 0.157 0.000 2.425 59 D HA 0.335 4.975 4.640 0.001 0.000 0.240 59 D C 1.244 177.569 176.300 0.043 0.000 1.080 59 D CA -0.124 53.854 54.000 -0.038 0.000 0.836 59 D CB 2.149 42.968 40.800 0.031 0.000 1.125 59 D HN 0.369 nan 8.370 nan 0.000 0.525 60 S N 1.688 117.282 115.700 -0.175 0.000 2.419 60 S HA -0.165 4.305 4.470 0.001 0.000 0.233 60 S C 1.620 176.265 174.600 0.075 0.000 1.016 60 S CA 1.114 59.321 58.200 0.012 0.000 0.974 60 S CB -0.305 62.824 63.200 -0.118 0.000 0.786 60 S HN 0.502 nan 8.310 nan 0.000 0.492 61 T N 2.505 117.074 114.554 0.025 0.000 2.701 61 T HA -0.068 4.282 4.350 0.001 0.000 0.263 61 T C 2.228 176.964 174.700 0.062 0.000 1.040 61 T CA 2.058 64.179 62.100 0.035 0.000 1.147 61 T CB -0.810 68.066 68.868 0.013 0.000 0.865 61 T HN 0.860 nan 8.240 nan 0.000 0.426 62 T N -1.694 112.905 114.554 0.075 0.000 3.057 62 T HA 0.396 4.746 4.350 0.001 0.000 0.254 62 T C 1.897 176.666 174.700 0.116 0.000 1.094 62 T CA 0.979 63.129 62.100 0.083 0.000 1.088 62 T CB -0.001 68.911 68.868 0.074 0.000 0.934 62 T HN 0.536 nan 8.240 nan 0.000 0.497 63 G N 1.663 110.569 108.800 0.176 0.000 2.205 63 G HA2 -0.281 3.679 3.960 0.001 0.000 0.261 63 G HA3 -0.281 3.679 3.960 0.001 0.000 0.261 63 G C -0.013 175.020 174.900 0.222 0.000 0.980 63 G CA 0.055 45.290 45.100 0.225 0.000 0.632 63 G HN 0.696 nan 8.290 nan 0.000 0.533 64 N N -0.281 118.534 118.700 0.192 0.000 2.441 64 N HA 0.401 5.141 4.740 0.001 0.000 0.251 64 N C -0.069 175.593 175.510 0.252 0.000 1.242 64 N CA 0.232 53.387 53.050 0.175 0.000 0.898 64 N CB 1.193 39.759 38.487 0.133 0.000 1.100 64 N HN 0.134 nan 8.380 nan 0.000 0.443 65 V N 1.002 121.046 119.914 0.217 0.000 2.715 65 V HA 0.585 4.706 4.120 0.001 0.000 0.310 65 V C 0.155 176.406 176.094 0.262 0.000 1.054 65 V CA -0.903 61.565 62.300 0.280 0.000 0.928 65 V CB 1.608 33.570 31.823 0.232 0.000 1.007 65 V HN 0.770 nan 8.190 nan 0.000 0.437 66 A N 2.717 125.731 122.820 0.323 0.000 2.304 66 A HA 0.728 5.049 4.320 0.001 0.000 0.271 66 A C 0.242 178.044 177.584 0.363 0.000 1.091 66 A CA -0.178 52.042 52.037 0.304 0.000 0.812 66 A CB 0.581 19.776 19.000 0.325 0.000 1.056 66 A HN 0.746 nan 8.150 nan 0.000 0.489 67 S N -0.224 115.628 115.700 0.253 0.000 2.537 67 S HA 0.808 5.278 4.470 0.001 0.000 0.301 67 S C -0.862 173.863 174.600 0.209 0.000 1.092 67 S CA -0.288 58.010 58.200 0.163 0.000 1.048 67 S CB 0.846 64.052 63.200 0.011 0.000 1.053 67 S HN 0.857 nan 8.310 nan 0.000 0.501 68 F N -0.017 119.984 119.950 0.086 0.000 2.662 68 F HA 0.803 5.331 4.527 0.001 0.000 0.312 68 F C -0.935 174.754 175.800 -0.184 0.000 1.113 68 F CA -0.975 56.950 58.000 -0.125 0.000 0.951 68 F CB 1.311 40.217 39.000 -0.156 0.000 1.344 68 F HN 0.519 nan 8.300 nan 0.000 0.462 69 E N 0.822 120.957 120.200 -0.109 0.000 2.292 69 E HA 0.533 4.884 4.350 0.001 0.000 0.272 69 E C -1.908 174.572 176.600 -0.200 0.000 0.881 69 E CA -0.649 55.663 56.400 -0.148 0.000 0.754 69 E CB 2.402 31.998 29.700 -0.173 0.000 1.201 69 E HN 0.923 nan 8.360 nan 0.000 0.425 70 T N 3.200 117.729 114.554 -0.041 0.000 2.952 70 T HA 0.589 4.939 4.350 0.001 0.000 0.305 70 T C -1.387 173.393 174.700 0.134 0.000 1.064 70 T CA -0.560 61.586 62.100 0.076 0.000 1.008 70 T CB 0.926 69.960 68.868 0.276 0.000 1.078 70 T HN 0.470 nan 8.240 nan 0.000 0.459 71 R N 2.597 123.247 120.500 0.251 0.000 2.686 71 R HA 0.811 5.151 4.340 0.001 0.000 0.283 71 R C -1.289 175.303 176.300 0.485 0.000 0.978 71 R CA -0.755 55.446 56.100 0.167 0.000 0.897 71 R CB 1.755 32.089 30.300 0.057 0.000 1.192 71 R HN 0.649 nan 8.270 nan 0.000 0.457 72 F N -2.114 118.003 119.950 0.279 0.000 2.713 72 F HA 0.651 5.178 4.527 0.000 0.000 0.311 72 F C -1.239 174.653 175.800 0.153 0.000 1.141 72 F CA -0.983 57.217 58.000 0.332 0.000 0.939 72 F CB 1.700 40.977 39.000 0.462 0.000 1.325 72 F HN 0.223 nan 8.300 nan 0.000 0.453 73 S N 1.399 117.319 115.700 0.366 0.000 2.513 73 S HA 0.831 5.302 4.470 0.001 0.000 0.299 73 S C -1.297 173.449 174.600 0.243 0.000 1.087 73 S CA -0.608 57.663 58.200 0.119 0.000 1.012 73 S CB 1.548 64.776 63.200 0.046 0.000 1.044 73 S HN 0.748 nan 8.310 nan 0.000 0.485 74 F N -0.202 119.782 119.950 0.057 0.000 2.650 74 F HA 0.907 5.434 4.527 0.001 0.000 0.320 74 F C -0.522 175.289 175.800 0.020 0.000 1.091 74 F CA -1.056 56.959 58.000 0.025 0.000 0.962 74 F CB 1.340 40.343 39.000 0.006 0.000 1.363 74 F HN 0.438 nan 8.300 nan 0.000 0.482 75 S N 1.314 117.248 115.700 0.391 0.000 2.575 75 S HA 0.753 5.224 4.470 0.001 0.000 0.278 75 S C -1.546 173.239 174.600 0.308 0.000 1.139 75 S CA -0.548 57.807 58.200 0.258 0.000 0.954 75 S CB 0.869 64.134 63.200 0.109 0.000 1.054 75 S HN 0.671 nan 8.310 nan 0.000 0.483 76 I N 4.466 125.218 120.570 0.304 0.000 2.411 76 I HA 0.477 4.647 4.170 0.001 0.000 0.284 76 I C 0.044 176.202 176.117 0.068 0.000 1.012 76 I CA -0.539 60.857 61.300 0.160 0.000 1.119 76 I CB 1.488 39.640 38.000 0.253 0.000 1.261 76 I HN 0.411 nan 8.210 nan 0.000 0.448 77 R N 6.250 126.735 120.500 -0.025 0.000 2.265 77 R HA 0.384 4.724 4.340 0.001 0.000 0.328 77 R C -0.838 175.394 176.300 -0.112 0.000 0.969 77 R CA -0.504 55.562 56.100 -0.055 0.000 0.832 77 R CB 1.120 31.382 30.300 -0.065 0.000 1.139 77 R HN 0.605 nan 8.270 nan 0.000 0.457 78 Q N 5.492 125.234 119.800 -0.097 0.000 2.509 78 Q HA 0.204 4.545 4.340 0.001 0.000 0.230 78 Q C -1.789 174.088 176.000 -0.205 0.000 1.089 78 Q CA -1.832 53.898 55.803 -0.123 0.000 0.901 78 Q CB 1.722 30.438 28.738 -0.038 0.000 1.208 78 Q HN 0.466 nan 8.270 nan 0.000 0.529 79 P HA -0.130 nan 4.420 nan 0.000 0.217 79 P C -0.484 176.498 177.300 -0.530 0.000 1.150 79 P CA 1.109 63.837 63.100 -0.621 0.000 0.832 79 P CB 0.306 31.331 31.700 -1.125 0.000 0.787 80 F N -0.067 119.874 119.950 -0.014 0.000 2.311 80 F HA 0.326 4.854 4.527 0.001 0.000 0.371 80 F C -1.239 174.553 175.800 -0.013 0.000 1.083 80 F CA -3.181 54.805 58.000 -0.024 0.000 1.113 80 F CB 0.093 39.068 39.000 -0.041 0.000 1.349 80 F HN -0.059 nan 8.300 nan 0.000 0.470 81 P HA -0.176 nan 4.420 nan 0.000 0.216 81 P C 0.022 177.368 177.300 0.076 0.000 1.153 81 P CA 1.434 64.577 63.100 0.072 0.000 0.858 81 P CB 0.425 32.152 31.700 0.045 0.000 0.789 82 R N -0.344 120.196 120.500 0.066 0.000 2.732 82 R HA 0.333 4.673 4.340 0.001 0.000 0.278 82 R C -1.560 174.716 176.300 -0.039 0.000 0.976 82 R CA -1.999 54.109 56.100 0.012 0.000 0.963 82 R CB 0.768 31.065 30.300 -0.005 0.000 1.150 82 R HN -0.002 nan 8.270 nan 0.000 0.478 83 P HA -0.070 nan 4.420 nan 0.000 0.221 83 P C -0.717 176.519 177.300 -0.107 0.000 1.155 83 P CA 1.240 64.217 63.100 -0.205 0.000 0.812 83 P CB 0.400 31.866 31.700 -0.391 0.000 0.801 84 H N -3.439 115.709 119.070 0.131 0.000 3.159 84 H HA 0.379 4.936 4.556 0.001 0.000 0.313 84 H C -3.383 172.071 175.328 0.209 0.000 1.071 84 H CA -2.152 54.005 56.048 0.182 0.000 1.451 84 H CB 0.267 30.194 29.762 0.276 0.000 2.075 84 H HN -0.185 nan 8.280 nan 0.000 0.443 85 P HA 0.470 nan 4.420 nan 0.000 0.272 85 P C -0.737 176.749 177.300 0.309 0.000 1.230 85 P CA 0.086 63.337 63.100 0.252 0.000 0.788 85 P CB 0.918 32.717 31.700 0.165 0.000 0.949 86 A N 1.016 123.979 122.820 0.240 0.000 2.590 86 A HA 0.426 4.746 4.320 0.001 0.000 0.294 86 A C -0.634 177.097 177.584 0.244 0.000 1.046 86 A CA -0.333 51.824 52.037 0.200 0.000 0.684 86 A CB 0.509 19.480 19.000 -0.048 0.000 1.279 86 A HN 0.410 nan 8.150 nan 0.000 0.415 87 D N -0.415 120.127 120.400 0.237 0.000 2.470 87 D HA 0.460 5.100 4.640 0.001 0.000 0.238 87 D C 0.837 177.354 176.300 0.362 0.000 1.054 87 D CA 1.577 55.697 54.000 0.200 0.000 0.896 87 D CB 0.956 41.762 40.800 0.011 0.000 1.118 87 D HN 1.428 nan 8.370 nan 0.000 0.497 88 G N -0.334 108.658 108.800 0.319 0.000 2.369 88 G HA2 0.345 4.306 3.960 0.001 0.000 0.295 88 G HA3 0.345 4.306 3.960 0.001 0.000 0.295 88 G C -2.003 172.829 174.900 -0.112 0.000 1.298 88 G CA -0.594 44.671 45.100 0.275 0.000 0.940 88 G HN 0.276 nan 8.290 nan 0.000 0.536 89 L N -1.778 119.385 121.223 -0.100 0.000 2.327 89 L HA 1.017 5.357 4.340 0.001 0.000 0.258 89 L C 0.149 176.910 176.870 -0.182 0.000 1.024 89 L CA -1.260 53.467 54.840 -0.188 0.000 0.825 89 L CB 1.684 43.660 42.059 -0.139 0.000 1.386 89 L HN 1.942 nan 8.230 nan 0.000 0.417 90 V N -1.602 118.235 119.914 -0.128 0.000 3.114 90 V HA 0.703 4.824 4.120 0.001 0.000 0.308 90 V C -1.370 174.820 176.094 0.161 0.000 1.168 90 V CA -0.622 61.644 62.300 -0.057 0.000 1.015 90 V CB 1.886 33.514 31.823 -0.325 0.000 1.050 90 V HN 0.981 nan 8.190 nan 0.000 0.433 91 F N 5.320 125.336 119.950 0.110 0.000 2.426 91 F HA 0.898 5.425 4.527 0.001 0.000 0.348 91 F C -0.928 174.949 175.800 0.128 0.000 1.124 91 F CA -1.298 56.679 58.000 -0.039 0.000 1.008 91 F CB 1.435 40.454 39.000 0.031 0.000 1.139 91 F HN 0.763 nan 8.300 nan 0.000 0.452 92 F N 5.374 124.723 119.950 -1.001 0.000 2.640 92 F HA 0.860 5.388 4.527 0.001 0.000 0.324 92 F C -1.878 173.505 175.800 -0.694 0.000 1.077 92 F CA -2.334 55.302 58.000 -0.607 0.000 0.965 92 F CB 1.169 39.973 39.000 -0.327 0.000 1.351 92 F HN 0.259 nan 8.300 nan 0.000 0.487 93 I N 1.789 122.166 120.570 -0.322 0.000 2.534 93 I HA 0.759 4.929 4.170 0.001 0.000 0.288 93 I C -0.654 175.476 176.117 0.022 0.000 1.077 93 I CA -0.867 60.246 61.300 -0.313 0.000 1.051 93 I CB 1.545 39.470 38.000 -0.125 0.000 1.234 93 I HN 1.054 nan 8.210 nan 0.000 0.425 94 A N 7.004 129.799 122.820 -0.041 0.000 2.564 94 A HA 0.949 5.269 4.320 0.001 0.000 0.288 94 A C -2.987 174.603 177.584 0.011 0.000 1.164 94 A CA -1.675 50.451 52.037 0.148 0.000 0.712 94 A CB 1.673 20.858 19.000 0.308 0.000 1.303 94 A HN 0.364 nan 8.150 nan 0.000 0.418 95 P HA 0.292 nan 4.420 nan 0.000 0.272 95 P C -2.505 174.729 177.300 -0.109 0.000 1.230 95 P CA -0.837 62.244 63.100 -0.032 0.000 0.788 95 P CB 0.031 31.723 31.700 -0.013 0.000 0.949 96 P HA 0.053 nan 4.420 nan 0.000 0.276 96 P C -0.457 176.772 177.300 -0.118 0.000 1.252 96 P CA -0.088 62.949 63.100 -0.105 0.000 0.802 96 P CB 0.274 31.926 31.700 -0.080 0.000 1.035 97 N N -2.767 115.865 118.700 -0.113 0.000 2.776 97 N HA -0.124 4.616 4.740 0.001 0.000 0.250 97 N C 0.009 175.436 175.510 -0.138 0.000 1.112 97 N CA 0.526 53.513 53.050 -0.104 0.000 0.733 97 N CB -1.635 36.804 38.487 -0.080 0.000 1.097 97 N HN 0.690 nan 8.380 nan 0.000 0.558 98 T N -2.340 112.086 114.554 -0.213 0.000 2.899 98 T HA 0.385 4.736 4.350 0.001 0.000 0.284 98 T C 0.107 174.716 174.700 -0.151 0.000 1.004 98 T CA -0.430 61.473 62.100 -0.328 0.000 1.043 98 T CB 2.092 70.448 68.868 -0.854 0.000 1.013 98 T HN 0.086 nan 8.240 nan 0.000 0.518 99 Q N 0.436 120.196 119.800 -0.065 0.000 2.248 99 Q HA 0.381 4.721 4.340 0.001 0.000 0.263 99 Q C -0.218 175.812 176.000 0.049 0.000 1.007 99 Q CA -0.960 54.841 55.803 -0.003 0.000 0.877 99 Q CB 1.592 30.331 28.738 0.002 0.000 1.315 99 Q HN 0.737 nan 8.270 nan 0.000 0.454 100 T N 1.178 115.741 114.554 0.016 0.000 2.934 100 T HA 0.113 4.463 4.350 0.001 0.000 0.306 100 T C 0.444 175.142 174.700 -0.004 0.000 1.042 100 T CA 0.148 62.247 62.100 -0.001 0.000 1.145 100 T CB 0.396 69.251 68.868 -0.022 0.000 0.982 100 T HN 0.692 nan 8.240 nan 0.000 0.544 101 G N 1.668 110.449 108.800 -0.032 0.000 2.531 101 G HA2 0.429 4.390 3.960 0.001 0.000 0.253 101 G HA3 0.429 4.390 3.960 0.001 0.000 0.253 101 G C -0.147 174.703 174.900 -0.084 0.000 1.439 101 G CA -0.559 44.486 45.100 -0.091 0.000 1.056 101 G HN 0.662 nan 8.290 nan 0.000 0.555 102 E N -1.125 119.011 120.200 -0.106 0.000 2.404 102 E HA 0.433 4.784 4.350 0.001 0.000 0.261 102 E C 0.980 177.607 176.600 0.046 0.000 1.074 102 E CA 0.734 57.115 56.400 -0.033 0.000 0.917 102 E CB 0.734 30.404 29.700 -0.050 0.000 0.965 102 E HN 0.509 nan 8.360 nan 0.000 0.433 103 G N 1.534 110.351 108.800 0.028 0.000 2.666 103 G HA2 0.474 4.435 3.960 0.001 0.000 0.207 103 G HA3 0.474 4.435 3.960 0.001 0.000 0.207 103 G C 0.573 175.464 174.900 -0.015 0.000 1.481 103 G CA -0.108 44.988 45.100 -0.006 0.000 1.071 103 G HN 0.910 nan 8.290 nan 0.000 0.572 104 G N -0.799 107.946 108.800 -0.092 0.000 2.594 104 G HA2 0.039 3.999 3.960 0.001 0.000 0.297 104 G HA3 0.039 3.999 3.960 0.001 0.000 0.297 104 G C 1.457 176.167 174.900 -0.317 0.000 1.273 104 G CA 0.932 45.924 45.100 -0.179 0.000 0.974 104 G HN 1.783 nan 8.290 nan 0.000 0.552 105 G N -1.437 107.123 108.800 -0.401 0.000 2.615 105 G HA2 0.086 4.046 3.960 0.001 0.000 0.213 105 G HA3 0.086 4.046 3.960 0.001 0.000 0.213 105 G C 1.156 175.529 174.900 -0.878 0.000 1.135 105 G CA 1.707 46.468 45.100 -0.565 0.000 0.772 105 G HN 0.594 nan 8.290 nan 0.000 0.542 106 Y N -1.276 118.792 120.300 -0.386 0.000 2.457 106 Y HA 0.312 4.862 4.550 0.001 0.000 0.263 106 Y C 1.123 176.884 175.900 -0.231 0.000 1.164 106 Y CA -1.606 56.326 58.100 -0.280 0.000 1.274 106 Y CB -0.168 38.263 38.460 -0.047 0.000 1.097 106 Y HN 0.166 nan 8.280 nan 0.000 0.523 107 F N -0.900 119.071 119.950 0.036 0.000 2.993 107 F HA -0.336 4.191 4.527 0.001 0.000 0.323 107 F C 1.739 177.451 175.800 -0.147 0.000 0.708 107 F CA 1.114 59.063 58.000 -0.084 0.000 1.007 107 F CB -1.788 37.140 39.000 -0.121 0.000 1.432 107 F HN 0.156 nan 8.300 nan 0.000 0.336 108 G N 0.179 108.991 108.800 0.020 0.000 2.141 108 G HA2 -0.299 3.661 3.960 0.001 0.000 0.242 108 G HA3 -0.299 3.661 3.960 0.001 0.000 0.242 108 G C 0.695 175.485 174.900 -0.184 0.000 0.982 108 G CA 0.390 45.448 45.100 -0.070 0.000 0.662 108 G HN 1.053 nan 8.290 nan 0.000 0.527 109 I N -3.926 116.494 120.570 -0.249 0.000 4.181 109 I HA 0.557 4.727 4.170 0.001 0.000 0.331 109 I C 0.631 176.491 176.117 -0.428 0.000 1.312 109 I CA -0.542 60.471 61.300 -0.478 0.000 1.146 109 I CB 0.435 37.874 38.000 -0.935 0.000 1.074 109 I HN 0.051 nan 8.210 nan 0.000 0.402 110 Y N 3.128 123.201 120.300 -0.378 0.000 2.341 110 Y HA 0.569 5.119 4.550 0.001 0.000 0.337 110 Y C -0.782 174.873 175.900 -0.408 0.000 1.014 110 Y CA -1.381 56.501 58.100 -0.363 0.000 1.111 110 Y CB 1.156 39.501 38.460 -0.192 0.000 1.194 110 Y HN 0.119 nan 8.280 nan 0.000 0.462 111 N N 7.725 125.821 118.700 -1.006 0.000 2.623 111 N HA 0.408 5.148 4.740 0.001 0.000 0.256 111 N C -2.580 172.389 175.510 -0.903 0.000 1.045 111 N CA -2.393 50.209 53.050 -0.747 0.000 0.863 111 N CB 1.833 40.074 38.487 -0.410 0.000 1.182 111 N HN 0.268 nan 8.380 nan 0.000 0.523 112 P HA -0.172 nan 4.420 nan 0.000 0.217 112 P C 1.702 178.799 177.300 -0.339 0.000 1.148 112 P CA 1.502 64.245 63.100 -0.596 0.000 0.828 112 P CB 0.193 31.688 31.700 -0.342 0.000 0.783 113 L N -2.035 119.019 121.223 -0.282 0.000 2.056 113 L HA 0.270 4.611 4.340 0.001 0.000 0.207 113 L C 1.804 178.585 176.870 -0.149 0.000 1.078 113 L CA 2.391 57.128 54.840 -0.172 0.000 0.749 113 L CB -1.970 40.008 42.059 -0.135 0.000 0.901 113 L HN 0.216 nan 8.230 nan 0.000 0.433 114 S N 0.025 115.617 115.700 -0.180 0.000 2.359 114 S HA 0.608 5.078 4.470 0.001 0.000 0.148 114 S C -2.476 172.035 174.600 -0.149 0.000 1.610 114 S CA -1.100 57.036 58.200 -0.108 0.000 1.274 114 S CB -0.204 62.975 63.200 -0.034 0.000 1.380 114 S HN 0.308 nan 8.310 nan 0.000 0.380 115 P HA 0.321 nan 4.420 nan 0.000 0.264 115 P C -0.788 176.465 177.300 -0.077 0.000 1.193 115 P CA 0.306 63.225 63.100 -0.301 0.000 0.763 115 P CB -0.063 31.511 31.700 -0.210 0.000 0.810 116 Y N 2.621 122.948 120.300 0.046 0.000 2.485 116 Y HA 0.723 5.274 4.550 0.001 0.000 0.345 116 Y C -2.620 173.388 175.900 0.180 0.000 0.998 116 Y CA -3.882 54.273 58.100 0.093 0.000 1.059 116 Y CB -0.006 38.506 38.460 0.087 0.000 1.234 116 Y HN 0.246 nan 8.280 nan 0.000 0.461 117 P HA 0.282 nan 4.420 nan 0.000 0.272 117 P C -1.075 176.450 177.300 0.376 0.000 1.223 117 P CA 0.293 63.502 63.100 0.181 0.000 0.784 117 P CB 0.867 32.635 31.700 0.112 0.000 0.923 118 F N -1.333 118.734 119.950 0.196 0.000 2.744 118 F HA 0.559 5.086 4.527 0.001 0.000 0.311 118 F C -2.196 173.693 175.800 0.148 0.000 1.144 118 F CA -1.337 56.791 58.000 0.215 0.000 0.938 118 F CB 0.499 39.689 39.000 0.317 0.000 1.292 118 F HN 0.067 nan 8.300 nan 0.000 0.444 119 V N 2.056 122.227 119.914 0.428 0.000 2.540 119 V HA 0.957 5.078 4.120 0.001 0.000 0.302 119 V C -0.420 175.927 176.094 0.422 0.000 1.035 119 V CA -0.155 62.332 62.300 0.312 0.000 0.873 119 V CB 1.133 33.069 31.823 0.188 0.000 0.992 119 V HN 1.361 nan 8.190 nan 0.000 0.428 120 A N 4.071 127.140 122.820 0.414 0.000 2.572 120 A HA 0.889 5.209 4.320 0.001 0.000 0.295 120 A C -1.463 176.273 177.584 0.254 0.000 1.072 120 A CA -0.558 51.675 52.037 0.327 0.000 0.691 120 A CB 2.172 21.330 19.000 0.265 0.000 1.291 120 A HN 0.618 nan 8.150 nan 0.000 0.404 121 V N 2.400 122.466 119.914 0.254 0.000 2.357 121 V HA 0.447 4.567 4.120 0.001 0.000 0.284 121 V C -0.051 175.993 176.094 -0.083 0.000 1.018 121 V CA -0.323 62.050 62.300 0.121 0.000 0.841 121 V CB 1.117 33.085 31.823 0.242 0.000 0.991 121 V HN 1.006 nan 8.190 nan 0.000 0.437 122 E N 4.053 124.095 120.200 -0.263 0.000 2.212 122 E HA 0.655 5.005 4.350 0.001 0.000 0.270 122 E C -1.585 174.651 176.600 -0.606 0.000 0.956 122 E CA -0.749 55.403 56.400 -0.413 0.000 0.825 122 E CB 1.835 31.304 29.700 -0.385 0.000 1.167 122 E HN 0.407 nan 8.360 nan 0.000 0.400 123 F N 1.520 121.429 119.950 -0.069 0.000 2.451 123 F HA 0.219 4.747 4.527 0.001 0.000 0.367 123 F C -0.243 175.599 175.800 0.071 0.000 1.100 123 F CA -0.905 57.161 58.000 0.110 0.000 1.171 123 F CB 1.081 40.080 39.000 -0.001 0.000 1.405 123 F HN 0.440 nan 8.300 nan 0.000 0.482 124 D N 1.438 121.891 120.400 0.088 0.000 2.317 124 D HA 0.125 4.765 4.640 0.001 0.000 0.252 124 D C 1.075 177.329 176.300 -0.076 0.000 1.174 124 D CA 0.309 54.322 54.000 0.021 0.000 0.866 124 D CB 1.501 42.171 40.800 -0.217 0.000 1.127 124 D HN 0.570 nan 8.370 nan 0.000 0.467 125 T N 0.745 115.363 114.554 0.107 0.000 2.985 125 T HA 0.158 4.508 4.350 0.001 0.000 0.254 125 T C 0.456 175.220 174.700 0.107 0.000 1.021 125 T CA -0.385 61.762 62.100 0.078 0.000 0.957 125 T CB 0.064 69.045 68.868 0.187 0.000 1.047 125 T HN 0.227 nan 8.240 nan 0.000 0.511 126 F N 2.229 122.161 119.950 -0.030 0.000 2.495 126 F HA 0.633 5.160 4.527 0.001 0.000 0.327 126 F C -0.047 175.665 175.800 -0.147 0.000 1.103 126 F CA -1.784 56.164 58.000 -0.086 0.000 0.949 126 F CB 1.727 40.671 39.000 -0.093 0.000 1.142 126 F HN -0.155 nan 8.300 nan 0.000 0.457 127 R N 5.039 124.926 120.500 -1.021 0.000 2.248 127 R HA 0.286 4.627 4.340 0.001 0.000 0.337 127 R C -0.799 174.946 176.300 -0.925 0.000 1.106 127 R CA -0.248 55.403 56.100 -0.747 0.000 0.959 127 R CB -0.274 29.710 30.300 -0.527 0.000 1.075 127 R HN 0.769 nan 8.270 nan 0.000 0.480 128 N N 0.212 118.487 118.700 -0.709 0.000 2.379 128 N HA 0.019 4.759 4.740 0.001 0.000 0.260 128 N C 1.227 176.247 175.510 -0.816 0.000 1.254 128 N CA 0.139 52.656 53.050 -0.888 0.000 0.958 128 N CB 0.884 38.327 38.487 -1.739 0.000 1.208 128 N HN 0.539 nan 8.380 nan 0.000 0.532 129 T N -2.646 111.490 114.554 -0.696 0.000 2.803 129 T HA -0.182 4.168 4.350 0.001 0.000 0.269 129 T C 1.262 175.856 174.700 -0.176 0.000 1.052 129 T CA 1.345 63.256 62.100 -0.315 0.000 1.136 129 T CB -0.488 68.313 68.868 -0.112 0.000 0.864 129 T HN 0.793 nan 8.240 nan 0.000 0.467 130 W N 1.224 122.500 121.300 -0.040 0.000 3.290 130 W HA 0.524 5.184 4.660 0.001 0.000 0.287 130 W C -0.598 175.905 176.519 -0.028 0.000 1.288 130 W CA -1.260 56.065 57.345 -0.032 0.000 1.725 130 W CB -0.185 29.257 29.460 -0.030 0.000 1.103 130 W HN -0.075 nan 8.180 nan 0.000 0.670 131 D N 2.337 122.633 120.400 -0.173 0.000 2.268 131 D HA 0.297 4.937 4.640 0.001 0.000 0.249 131 D C -1.921 174.341 176.300 -0.065 0.000 1.008 131 D CA -1.482 52.495 54.000 -0.038 0.000 0.939 131 D CB 1.781 42.569 40.800 -0.018 0.000 1.170 131 D HN -0.144 nan 8.370 nan 0.000 0.468 132 P HA 0.133 nan 4.420 nan 0.000 0.301 132 P C -0.508 176.785 177.300 -0.011 0.000 1.309 132 P CA -0.594 62.448 63.100 -0.097 0.000 0.782 132 P CB 0.846 32.437 31.700 -0.181 0.000 1.282 133 Q N 0.285 120.085 119.800 -0.001 0.000 2.333 133 Q HA 0.122 4.462 4.340 0.001 0.000 0.299 133 Q C -0.499 175.584 176.000 0.138 0.000 1.067 133 Q CA 0.089 55.904 55.803 0.021 0.000 0.943 133 Q CB -0.134 28.603 28.738 -0.001 0.000 1.233 133 Q HN 0.290 nan 8.270 nan 0.000 0.401 134 I N 1.022 121.601 120.570 0.016 0.000 2.750 134 I HA 0.643 4.813 4.170 0.001 0.000 0.308 134 I C -2.546 173.464 176.117 -0.179 0.000 1.016 134 I CA -2.951 58.296 61.300 -0.087 0.000 1.098 134 I CB 0.808 38.698 38.000 -0.183 0.000 1.279 134 I HN 0.503 nan 8.210 nan 0.000 0.454 135 P HA 0.373 nan 4.420 nan 0.000 0.276 135 P C -1.308 175.680 177.300 -0.521 0.000 1.244 135 P CA -0.027 62.725 63.100 -0.580 0.000 0.801 135 P CB 0.418 31.511 31.700 -1.013 0.000 1.006 136 H N -1.098 117.863 119.070 -0.181 0.000 3.046 136 H HA 0.505 5.062 4.556 0.001 0.000 0.361 136 H C -1.209 174.326 175.328 0.344 0.000 1.235 136 H CA -0.950 55.163 56.048 0.108 0.000 1.146 136 H CB 0.620 30.421 29.762 0.064 0.000 1.859 136 H HN 0.156 nan 8.280 nan 0.000 0.548 137 I N 1.299 122.175 120.570 0.510 0.000 2.428 137 I HA 0.520 4.691 4.170 0.001 0.000 0.296 137 I C 0.575 176.797 176.117 0.176 0.000 0.985 137 I CA -0.322 61.083 61.300 0.175 0.000 1.260 137 I CB 1.768 39.813 38.000 0.076 0.000 1.389 137 I HN 0.768 nan 8.210 nan 0.000 0.484 138 G N 5.899 114.733 108.800 0.057 0.000 2.667 138 G HA2 0.692 4.652 3.960 0.001 0.000 0.298 138 G HA3 0.692 4.652 3.960 0.001 0.000 0.298 138 G C -1.175 173.759 174.900 0.056 0.000 1.377 138 G CA -0.526 44.638 45.100 0.106 0.000 0.964 138 G HN 0.446 nan 8.290 nan 0.000 0.493 139 I N 1.862 122.482 120.570 0.083 0.000 2.330 139 I HA 0.267 4.437 4.170 0.001 0.000 0.289 139 I C -1.007 175.178 176.117 0.112 0.000 1.001 139 I CA -0.737 60.624 61.300 0.102 0.000 1.193 139 I CB 1.736 39.798 38.000 0.103 0.000 1.345 139 I HN 0.242 nan 8.210 nan 0.000 0.461 140 D N 6.609 127.100 120.400 0.153 0.000 2.278 140 D HA 0.399 5.039 4.640 0.001 0.000 0.245 140 D C -0.554 175.814 176.300 0.113 0.000 1.052 140 D CA -0.230 53.871 54.000 0.168 0.000 0.834 140 D CB 2.798 43.788 40.800 0.317 0.000 1.194 140 D HN 0.036 nan 8.370 nan 0.000 0.481 141 V N 3.677 123.567 119.914 -0.040 0.000 2.349 141 V HA 0.191 4.311 4.120 0.001 0.000 0.284 141 V C 0.386 176.239 176.094 -0.401 0.000 1.014 141 V CA -0.829 61.370 62.300 -0.169 0.000 0.826 141 V CB 0.926 32.699 31.823 -0.083 0.000 1.009 141 V HN 0.530 nan 8.190 nan 0.000 0.431 142 N N 1.733 119.896 118.700 -0.896 0.000 2.765 142 N HA -0.194 4.547 4.740 0.001 0.000 0.248 142 N C 0.182 175.275 175.510 -0.694 0.000 1.063 142 N CA 1.785 54.236 53.050 -0.998 0.000 0.862 142 N CB -0.582 37.662 38.487 -0.405 0.000 1.145 142 N HN 0.850 nan 8.380 nan 0.000 0.581 143 S N -1.832 113.566 115.700 -0.502 0.000 2.596 143 S HA 0.541 5.012 4.470 0.001 0.000 0.270 143 S C 0.286 174.883 174.600 -0.005 0.000 1.155 143 S CA -0.407 57.649 58.200 -0.240 0.000 0.827 143 S CB 1.784 64.830 63.200 -0.256 0.000 1.130 143 S HN -0.163 nan 8.310 nan 0.000 0.467 144 V N 2.414 122.232 119.914 -0.159 0.000 3.649 144 V HA 0.362 4.483 4.120 0.001 0.000 0.275 144 V C 0.126 176.145 176.094 -0.125 0.000 1.281 144 V CA 0.433 62.709 62.300 -0.040 0.000 1.143 144 V CB -0.383 31.347 31.823 -0.155 0.000 0.892 144 V HN 0.655 nan 8.190 nan 0.000 0.441 145 I N 1.212 121.649 120.570 -0.222 0.000 2.256 145 I HA 0.167 4.337 4.170 0.001 0.000 0.294 145 I C 0.680 176.796 176.117 -0.001 0.000 1.127 145 I CA 0.042 61.277 61.300 -0.108 0.000 1.247 145 I CB 0.379 38.288 38.000 -0.153 0.000 1.460 145 I HN 0.105 nan 8.210 nan 0.000 0.511 146 S N 3.042 118.788 115.700 0.077 0.000 2.554 146 S HA -0.071 4.399 4.470 0.001 0.000 0.290 146 S C 1.625 176.246 174.600 0.035 0.000 1.309 146 S CA 0.279 58.522 58.200 0.072 0.000 1.047 146 S CB 0.746 64.001 63.200 0.091 0.000 0.828 146 S HN 0.802 nan 8.310 nan 0.000 0.509 147 T N -0.498 114.077 114.554 0.035 0.000 2.937 147 T HA 0.171 4.521 4.350 0.001 0.000 0.260 147 T C 0.398 175.115 174.700 0.028 0.000 1.051 147 T CA 0.540 62.654 62.100 0.024 0.000 1.141 147 T CB -0.001 68.883 68.868 0.027 0.000 0.879 147 T HN 0.359 nan 8.240 nan 0.000 0.459 148 K N 0.142 120.566 120.400 0.040 0.000 2.469 148 K HA 0.712 5.032 4.320 0.001 0.000 0.254 148 K C -1.433 175.191 176.600 0.040 0.000 0.939 148 K CA -0.398 55.913 56.287 0.040 0.000 0.812 148 K CB 2.612 35.144 32.500 0.053 0.000 1.301 148 K HN 0.064 nan 8.250 nan 0.000 0.433 149 T N 1.080 115.650 114.554 0.027 0.000 2.933 149 T HA 0.607 4.957 4.350 0.001 0.000 0.305 149 T C -1.923 172.812 174.700 0.059 0.000 1.092 149 T CA -0.590 61.519 62.100 0.014 0.000 1.008 149 T CB 1.499 70.296 68.868 -0.117 0.000 1.102 149 T HN 0.275 nan 8.240 nan 0.000 0.469 150 V N 5.895 125.886 119.914 0.128 0.000 2.733 150 V HA 0.705 4.825 4.120 0.001 0.000 0.306 150 V C -2.588 173.659 176.094 0.254 0.000 1.084 150 V CA -2.301 60.105 62.300 0.177 0.000 0.905 150 V CB 2.610 34.555 31.823 0.203 0.000 1.010 150 V HN 0.684 nan 8.190 nan 0.000 0.424 151 P HA 0.428 nan 4.420 nan 0.000 0.277 151 P C -1.370 176.043 177.300 0.188 0.000 1.240 151 P CA -0.021 63.187 63.100 0.180 0.000 0.798 151 P CB 1.101 32.871 31.700 0.117 0.000 0.979 152 F N -1.868 118.020 119.950 -0.103 0.000 2.645 152 F HA 0.604 5.132 4.527 0.001 0.000 0.310 152 F C -1.278 174.414 175.800 -0.180 0.000 1.102 152 F CA -0.937 56.766 58.000 -0.495 0.000 0.952 152 F CB 0.853 39.290 39.000 -0.938 0.000 1.326 152 F HN 0.037 nan 8.300 nan 0.000 0.456 153 T N 4.091 118.715 114.554 0.117 0.000 2.749 153 T HA 0.475 4.825 4.350 0.001 0.000 0.287 153 T C -0.542 174.206 174.700 0.080 0.000 0.970 153 T CA -0.360 61.779 62.100 0.065 0.000 0.980 153 T CB 1.007 69.945 68.868 0.116 0.000 0.924 153 T HN 0.745 nan 8.240 nan 0.000 0.456 154 L N 3.137 124.356 121.223 -0.007 0.000 2.439 154 L HA 0.340 4.680 4.340 0.001 0.000 0.269 154 L C 0.199 176.846 176.870 -0.372 0.000 1.179 154 L CA -0.004 54.804 54.840 -0.054 0.000 0.828 154 L CB 0.558 42.693 42.059 0.127 0.000 1.106 154 L HN 0.512 nan 8.230 nan 0.000 0.467 155 D N 3.239 123.242 120.400 -0.662 0.000 2.485 155 D HA 0.096 4.736 4.640 0.001 0.000 0.221 155 D C -0.329 175.892 176.300 -0.133 0.000 1.112 155 D CA -0.322 53.428 54.000 -0.416 0.000 0.911 155 D CB -0.189 40.325 40.800 -0.478 0.000 1.019 155 D HN 0.450 nan 8.370 nan 0.000 0.516 156 N N 2.675 121.329 118.700 -0.078 0.000 2.236 156 N HA -0.005 4.736 4.740 0.001 0.000 0.274 156 N C 1.378 176.881 175.510 -0.012 0.000 1.339 156 N CA 1.669 54.705 53.050 -0.024 0.000 0.845 156 N CB 0.285 38.752 38.487 -0.033 0.000 1.091 156 N HN 0.743 nan 8.380 nan 0.000 0.489 157 G N 1.831 110.639 108.800 0.014 0.000 2.189 157 G HA2 -0.236 3.724 3.960 0.001 0.000 0.267 157 G HA3 -0.236 3.724 3.960 0.001 0.000 0.267 157 G C 0.607 175.523 174.900 0.026 0.000 0.975 157 G CA 0.615 45.723 45.100 0.013 0.000 0.644 157 G HN 0.893 nan 8.290 nan 0.000 0.537 158 G N -0.904 107.916 108.800 0.033 0.000 2.588 158 G HA2 0.601 4.561 3.960 0.001 0.000 0.281 158 G HA3 0.601 4.561 3.960 0.001 0.000 0.281 158 G C 0.099 175.037 174.900 0.065 0.000 1.236 158 G CA -0.689 44.439 45.100 0.046 0.000 0.969 158 G HN 0.570 nan 8.290 nan 0.000 0.504 159 I N 0.503 121.103 120.570 0.050 0.000 2.428 159 I HA 0.502 4.673 4.170 0.001 0.000 0.296 159 I C 0.451 176.507 176.117 -0.102 0.000 0.985 159 I CA -0.517 60.761 61.300 -0.036 0.000 1.260 159 I CB 1.824 39.803 38.000 -0.034 0.000 1.389 159 I HN 0.491 nan 8.210 nan 0.000 0.484 160 A N 5.925 128.475 122.820 -0.450 0.000 2.355 160 A HA 0.648 4.969 4.320 0.001 0.000 0.317 160 A C -0.965 176.188 177.584 -0.718 0.000 1.094 160 A CA -0.763 50.765 52.037 -0.848 0.000 0.764 160 A CB 0.897 18.894 19.000 -1.672 0.000 1.230 160 A HN 0.678 nan 8.150 nan 0.000 0.448 161 N N 0.934 119.294 118.700 -0.567 0.000 2.408 161 N HA 0.547 5.287 4.740 0.001 0.000 0.280 161 N C -1.138 174.102 175.510 -0.449 0.000 1.002 161 N CA -0.207 52.604 53.050 -0.398 0.000 0.907 161 N CB 1.974 40.313 38.487 -0.246 0.000 1.161 161 N HN 0.316 nan 8.380 nan 0.000 0.488 162 V N 1.916 121.524 119.914 -0.509 0.000 2.604 162 V HA 0.497 4.617 4.120 0.001 0.000 0.305 162 V C -0.234 175.600 176.094 -0.433 0.000 1.043 162 V CA -0.767 61.210 62.300 -0.540 0.000 0.888 162 V CB 2.257 33.511 31.823 -0.948 0.000 0.995 162 V HN 0.289 nan 8.190 nan 0.000 0.429 163 V N 6.034 125.798 119.914 -0.250 0.000 2.483 163 V HA 0.557 4.677 4.120 0.001 0.000 0.297 163 V C -0.490 175.521 176.094 -0.138 0.000 1.027 163 V CA -0.341 61.854 62.300 -0.176 0.000 0.855 163 V CB 1.819 33.558 31.823 -0.140 0.000 0.995 163 V HN 0.689 nan 8.190 nan 0.000 0.424 164 I N 4.630 125.132 120.570 -0.112 0.000 2.436 164 I HA 0.566 4.736 4.170 0.001 0.000 0.289 164 I C -0.377 175.645 176.117 -0.158 0.000 1.010 164 I CA -0.588 60.667 61.300 -0.075 0.000 1.098 164 I CB 2.035 40.062 38.000 0.045 0.000 1.266 164 I HN 0.504 nan 8.210 nan 0.000 0.434 165 K N 5.317 125.509 120.400 -0.347 0.000 2.427 165 K HA 0.463 4.784 4.320 0.001 0.000 0.252 165 K C -1.954 174.416 176.600 -0.384 0.000 0.931 165 K CA -0.697 55.307 56.287 -0.471 0.000 0.793 165 K CB 2.297 34.360 32.500 -0.728 0.000 1.211 165 K HN 0.464 nan 8.250 nan 0.000 0.426 166 Y N 2.150 122.058 120.300 -0.653 0.000 2.338 166 Y HA 0.318 4.868 4.550 0.001 0.000 0.333 166 Y C -1.399 174.325 175.900 -0.293 0.000 0.968 166 Y CA -0.896 56.878 58.100 -0.544 0.000 1.123 166 Y CB 1.620 39.431 38.460 -1.081 0.000 1.165 166 Y HN 0.632 nan 8.280 nan 0.000 0.452 167 D N 4.559 124.492 120.400 -0.777 0.000 2.412 167 D HA 0.471 5.111 4.640 0.001 0.000 0.224 167 D C 0.670 176.507 176.300 -0.772 0.000 1.093 167 D CA 0.414 54.078 54.000 -0.560 0.000 0.850 167 D CB 1.538 42.153 40.800 -0.309 0.000 1.046 167 D HN 0.754 nan 8.370 nan 0.000 0.507 168 A N 2.395 124.940 122.820 -0.458 0.000 1.902 168 A HA -0.188 4.132 4.320 0.001 0.000 0.217 168 A C 2.178 179.673 177.584 -0.148 0.000 1.181 168 A CA 1.912 53.822 52.037 -0.212 0.000 0.623 168 A CB -0.568 18.452 19.000 0.033 0.000 0.818 168 A HN 0.580 nan 8.150 nan 0.000 0.443 169 S N -0.403 115.218 115.700 -0.132 0.000 2.383 169 S HA -0.152 4.319 4.470 0.001 0.000 0.227 169 S C 1.778 176.317 174.600 -0.102 0.000 1.026 169 S CA 1.965 60.112 58.200 -0.088 0.000 0.981 169 S CB -1.067 62.091 63.200 -0.070 0.000 0.818 169 S HN 0.800 nan 8.310 nan 0.000 0.472 170 T N -1.874 112.588 114.554 -0.154 0.000 3.014 170 T HA 0.352 4.703 4.350 0.001 0.000 0.250 170 T C 0.535 175.153 174.700 -0.136 0.000 1.060 170 T CA 0.091 62.111 62.100 -0.133 0.000 1.040 170 T CB -0.483 68.298 68.868 -0.145 0.000 0.971 170 T HN 0.447 nan 8.240 nan 0.000 0.497 171 K N 0.657 120.923 120.400 -0.224 0.000 3.230 171 K HA -0.115 4.205 4.320 0.001 0.000 0.285 171 K C -0.576 175.974 176.600 -0.084 0.000 1.196 171 K CA 0.383 56.578 56.287 -0.154 0.000 0.838 171 K CB -2.106 30.410 32.500 0.027 0.000 1.262 171 K HN 0.551 nan 8.250 nan 0.000 0.492 172 I N 1.571 122.018 120.570 -0.206 0.000 2.342 172 I HA 0.175 4.345 4.170 0.001 0.000 0.291 172 I C 0.023 176.181 176.117 0.069 0.000 1.010 172 I CA -0.951 60.309 61.300 -0.068 0.000 1.308 172 I CB 0.870 38.774 38.000 -0.160 0.000 1.400 172 I HN -0.011 nan 8.210 nan 0.000 0.488 173 L N 8.530 129.898 121.223 0.241 0.000 2.280 173 L HA 0.421 4.762 4.340 0.001 0.000 0.287 173 L C -0.666 176.385 176.870 0.302 0.000 1.023 173 L CA 0.009 55.053 54.840 0.339 0.000 0.819 173 L CB 0.425 42.683 42.059 0.331 0.000 1.212 173 L HN 0.593 nan 8.230 nan 0.000 0.420 174 H N 3.326 122.422 119.070 0.043 0.000 2.529 174 H HA 0.756 5.312 4.556 0.001 0.000 0.348 174 H C -0.829 174.525 175.328 0.044 0.000 1.079 174 H CA -1.312 54.756 56.048 0.035 0.000 1.198 174 H CB 1.715 31.478 29.762 0.001 0.000 1.521 174 H HN 0.465 nan 8.280 nan 0.000 0.514 175 V N 2.166 122.152 119.914 0.119 0.000 2.680 175 V HA 0.726 4.847 4.120 0.001 0.000 0.309 175 V C -1.140 174.998 176.094 0.073 0.000 1.052 175 V CA -0.681 61.658 62.300 0.066 0.000 0.908 175 V CB 1.689 33.581 31.823 0.115 0.000 1.001 175 V HN 0.666 nan 8.190 nan 0.000 0.431 176 V N 5.963 125.892 119.914 0.026 0.000 2.604 176 V HA 0.625 4.745 4.120 0.001 0.000 0.305 176 V C -0.661 175.424 176.094 -0.014 0.000 1.043 176 V CA -0.540 61.772 62.300 0.020 0.000 0.888 176 V CB 1.549 33.360 31.823 -0.021 0.000 0.995 176 V HN 0.986 nan 8.190 nan 0.000 0.429 177 L N 5.982 127.210 121.223 0.009 0.000 2.356 177 L HA 0.845 5.186 4.340 0.001 0.000 0.277 177 L C -0.941 175.838 176.870 -0.152 0.000 0.996 177 L CA -0.082 54.689 54.840 -0.115 0.000 0.822 177 L CB 1.839 43.852 42.059 -0.078 0.000 1.256 177 L HN 0.443 nan 8.230 nan 0.000 0.413 178 V N 5.486 125.197 119.914 -0.339 0.000 2.638 178 V HA 0.473 4.594 4.120 0.001 0.000 0.306 178 V C -0.974 174.878 176.094 -0.403 0.000 1.052 178 V CA -0.311 61.836 62.300 -0.254 0.000 0.885 178 V CB 1.800 33.531 31.823 -0.153 0.000 0.999 178 V HN 0.535 nan 8.190 nan 0.000 0.424 179 F N 6.385 126.326 119.950 -0.016 0.000 2.307 179 F HA 0.409 4.936 4.527 0.000 0.000 0.369 179 F C -1.092 174.692 175.800 -0.026 0.000 1.076 179 F CA -2.277 55.704 58.000 -0.031 0.000 1.149 179 F CB 1.498 40.525 39.000 0.045 0.000 1.410 179 F HN 0.372 nan 8.300 nan 0.000 0.481 180 P HA -0.198 nan 4.420 nan 0.000 0.217 180 P C 1.353 178.688 177.300 0.058 0.000 1.148 180 P CA 1.378 64.504 63.100 0.043 0.000 0.834 180 P CB 0.364 32.065 31.700 0.002 0.000 0.783 181 S N -0.564 115.183 115.700 0.079 0.000 2.428 181 S HA 0.037 4.507 4.470 0.001 0.000 0.230 181 S C 1.862 176.493 174.600 0.052 0.000 1.014 181 S CA 0.800 59.032 58.200 0.053 0.000 0.957 181 S CB -0.500 62.726 63.200 0.044 0.000 0.784 181 S HN 0.191 nan 8.310 nan 0.000 0.499 182 L N -0.324 120.949 121.223 0.084 0.000 2.556 182 L HA 0.317 4.657 4.340 0.001 0.000 0.226 182 L C 1.661 178.571 176.870 0.068 0.000 1.089 182 L CA 0.384 55.265 54.840 0.068 0.000 0.864 182 L CB -0.350 41.752 42.059 0.072 0.000 1.067 182 L HN 0.421 nan 8.230 nan 0.000 0.477 183 G N 1.484 110.329 108.800 0.075 0.000 2.153 183 G HA2 -0.289 3.672 3.960 0.001 0.000 0.252 183 G HA3 -0.289 3.672 3.960 0.001 0.000 0.252 183 G C 0.398 175.315 174.900 0.028 0.000 0.994 183 G CA 0.525 45.649 45.100 0.040 0.000 0.698 183 G HN 0.411 nan 8.290 nan 0.000 0.521 184 T N -0.955 113.646 114.554 0.078 0.000 2.889 184 T HA 0.716 5.067 4.350 0.001 0.000 0.291 184 T C 0.159 174.803 174.700 -0.092 0.000 0.995 184 T CA -0.585 61.511 62.100 -0.007 0.000 1.092 184 T CB 2.258 71.205 68.868 0.132 0.000 0.954 184 T HN 0.551 nan 8.240 nan 0.000 0.506 185 I N 2.413 122.787 120.570 -0.326 0.000 2.466 185 I HA 0.412 4.583 4.170 0.001 0.000 0.289 185 I C -1.259 174.582 176.117 -0.459 0.000 1.026 185 I CA -1.158 59.985 61.300 -0.261 0.000 1.078 185 I CB 1.691 39.610 38.000 -0.135 0.000 1.249 185 I HN 0.649 nan 8.210 nan 0.000 0.429 186 Y N 3.081 123.412 120.300 0.052 0.000 2.409 186 Y HA 0.621 5.171 4.550 0.001 0.000 0.343 186 Y C 0.283 176.219 175.900 0.059 0.000 0.973 186 Y CA -0.766 57.385 58.100 0.086 0.000 1.064 186 Y CB 2.377 40.915 38.460 0.130 0.000 1.207 186 Y HN 0.408 nan 8.280 nan 0.000 0.452 187 T N 4.370 119.051 114.554 0.212 0.000 2.909 187 T HA 0.779 5.129 4.350 0.001 0.000 0.299 187 T C -1.665 173.126 174.700 0.151 0.000 1.073 187 T CA -0.540 61.649 62.100 0.148 0.000 0.999 187 T CB 0.943 69.868 68.868 0.095 0.000 1.098 187 T HN 0.677 nan 8.240 nan 0.000 0.477 188 I N 2.624 123.275 120.570 0.136 0.000 2.775 188 I HA 0.757 4.927 4.170 0.001 0.000 0.295 188 I C -1.629 174.562 176.117 0.124 0.000 1.287 188 I CA -0.580 60.794 61.300 0.123 0.000 1.029 188 I CB 1.792 39.866 38.000 0.125 0.000 1.282 188 I HN 0.920 nan 8.210 nan 0.000 0.426 189 A N 4.495 127.377 122.820 0.104 0.000 2.587 189 A HA 0.857 5.177 4.320 0.001 0.000 0.293 189 A C -1.880 175.753 177.584 0.082 0.000 1.087 189 A CA -0.361 51.741 52.037 0.107 0.000 0.692 189 A CB 2.033 21.077 19.000 0.073 0.000 1.291 189 A HN 0.675 nan 8.150 nan 0.000 0.407 190 D N -0.547 119.908 120.400 0.092 0.000 2.671 190 D HA 0.440 5.081 4.640 0.001 0.000 0.273 190 D C -1.463 174.890 176.300 0.088 0.000 1.264 190 D CA -0.291 53.754 54.000 0.076 0.000 0.788 190 D CB 1.275 42.124 40.800 0.081 0.000 1.324 190 D HN 0.457 nan 8.370 nan 0.000 0.424 191 I N 1.323 121.935 120.570 0.069 0.000 2.331 191 I HA 0.439 4.609 4.170 0.001 0.000 0.292 191 I C -0.398 175.780 176.117 0.103 0.000 0.998 191 I CA -0.678 60.669 61.300 0.078 0.000 1.267 191 I CB 1.428 39.451 38.000 0.038 0.000 1.386 191 I HN 0.028 nan 8.210 nan 0.000 0.476 192 V N 5.111 125.128 119.914 0.172 0.000 2.623 192 V HA 0.253 4.374 4.120 0.001 0.000 0.304 192 V C -0.633 175.566 176.094 0.175 0.000 1.054 192 V CA -0.662 61.726 62.300 0.147 0.000 0.882 192 V CB 2.247 34.153 31.823 0.139 0.000 1.002 192 V HN 0.613 nan 8.190 nan 0.000 0.424 193 D N 4.079 124.524 120.400 0.075 0.000 2.485 193 D HA 0.351 4.991 4.640 0.001 0.000 0.221 193 D C 1.099 177.381 176.300 -0.030 0.000 1.112 193 D CA -0.171 53.857 54.000 0.046 0.000 0.911 193 D CB 1.237 42.031 40.800 -0.011 0.000 1.019 193 D HN 0.454 nan 8.370 nan 0.000 0.516 194 L N 2.867 124.069 121.223 -0.034 0.000 2.013 194 L HA -0.188 4.153 4.340 0.001 0.000 0.212 194 L C 2.497 179.232 176.870 -0.224 0.000 1.073 194 L CA 1.064 55.846 54.840 -0.096 0.000 0.753 194 L CB -0.334 41.678 42.059 -0.077 0.000 0.890 194 L HN 0.367 nan 8.230 nan 0.000 0.432 195 K N -0.022 120.123 120.400 -0.425 0.000 2.218 195 K HA -0.271 4.049 4.320 0.001 0.000 0.205 195 K C 2.117 178.311 176.600 -0.678 0.000 1.046 195 K CA 1.607 57.280 56.287 -1.024 0.000 0.933 195 K CB 0.094 32.048 32.500 -0.910 0.000 0.728 195 K HN 0.181 nan 8.250 nan 0.000 0.454 196 Q N -0.349 119.255 119.800 -0.327 0.000 2.331 196 Q HA -0.039 4.301 4.340 0.001 0.000 0.203 196 Q C 1.698 177.640 176.000 -0.097 0.000 0.944 196 Q CA 0.902 56.595 55.803 -0.184 0.000 0.892 196 Q CB 0.653 29.321 28.738 -0.118 0.000 0.983 196 Q HN 0.348 nan 8.270 nan 0.000 0.482 197 V N -3.773 116.096 119.914 -0.074 0.000 3.379 197 V HA 0.369 4.489 4.120 0.001 0.000 0.249 197 V C 0.566 176.687 176.094 0.046 0.000 1.184 197 V CA 0.044 62.333 62.300 -0.019 0.000 1.106 197 V CB 0.131 31.936 31.823 -0.030 0.000 0.826 197 V HN 0.010 nan 8.190 nan 0.000 0.465 198 L N 1.666 122.940 121.223 0.084 0.000 2.319 198 L HA 0.637 4.977 4.340 0.001 0.000 0.267 198 L C -2.458 174.648 176.870 0.394 0.000 1.011 198 L CA -2.130 52.827 54.840 0.195 0.000 0.818 198 L CB 2.340 44.511 42.059 0.187 0.000 1.316 198 L HN -0.006 nan 8.230 nan 0.000 0.432 199 P HA 0.149 nan 4.420 nan 0.000 0.276 199 P C -0.215 177.227 177.300 0.236 0.000 1.261 199 P CA -0.388 62.900 63.100 0.314 0.000 0.800 199 P CB 0.938 32.714 31.700 0.127 0.000 1.066 200 E N -0.369 119.667 120.200 -0.273 0.000 2.130 200 E HA -0.078 4.272 4.350 0.001 0.000 0.196 200 E C 0.284 176.753 176.600 -0.218 0.000 0.998 200 E CA 1.233 57.219 56.400 -0.691 0.000 0.806 200 E CB -0.097 29.113 29.700 -0.816 0.000 0.738 200 E HN 0.341 nan 8.360 nan 0.000 0.459 201 S N 0.076 115.708 115.700 -0.112 0.000 2.472 201 S HA 0.440 4.910 4.470 0.001 0.000 0.303 201 S C -0.365 174.226 174.600 -0.015 0.000 1.099 201 S CA -0.811 57.359 58.200 -0.050 0.000 1.077 201 S CB 1.853 65.016 63.200 -0.061 0.000 1.031 201 S HN 0.166 nan 8.310 nan 0.000 0.487 202 V N 1.398 121.303 119.914 -0.014 0.000 3.165 202 V HA 0.690 4.811 4.120 0.001 0.000 0.309 202 V C -1.044 174.999 176.094 -0.085 0.000 1.267 202 V CA -1.168 61.109 62.300 -0.038 0.000 1.067 202 V CB 1.780 33.592 31.823 -0.019 0.000 1.082 202 V HN 0.789 nan 8.190 nan 0.000 0.451 203 N N -0.484 118.126 118.700 -0.149 0.000 2.319 203 N HA 0.792 5.532 4.740 0.001 0.000 0.305 203 N C -1.061 174.229 175.510 -0.367 0.000 1.103 203 N CA -0.704 52.224 53.050 -0.203 0.000 0.815 203 N CB 2.401 40.764 38.487 -0.207 0.000 1.288 203 N HN 0.920 nan 8.380 nan 0.000 0.493 204 V N -1.276 118.431 119.914 -0.346 0.000 2.769 204 V HA 1.053 5.174 4.120 0.001 0.000 0.312 204 V C 0.348 176.163 176.094 -0.465 0.000 1.061 204 V CA -0.408 61.585 62.300 -0.513 0.000 0.931 204 V CB 1.057 32.672 31.823 -0.348 0.000 1.010 204 V HN 0.840 nan 8.190 nan 0.000 0.433 205 G N 1.755 109.979 108.800 -0.959 0.000 2.335 205 G HA2 0.568 4.528 3.960 0.001 0.000 0.291 205 G HA3 0.568 4.528 3.960 0.001 0.000 0.291 205 G C -1.967 172.314 174.900 -1.033 0.000 1.261 205 G CA -0.683 43.921 45.100 -0.827 0.000 0.871 205 G HN 0.748 nan 8.290 nan 0.000 0.491 206 F N -0.135 119.677 119.950 -0.230 0.000 2.598 206 F HA 0.876 5.403 4.527 0.001 0.000 0.327 206 F C 0.527 176.358 175.800 0.052 0.000 1.057 206 F CA -0.793 57.141 58.000 -0.110 0.000 0.957 206 F CB 2.641 41.438 39.000 -0.339 0.000 1.278 206 F HN 0.565 nan 8.300 nan 0.000 0.484 207 S N 0.591 116.369 115.700 0.129 0.000 2.535 207 S HA 0.883 5.353 4.470 0.001 0.000 0.272 207 S C -1.521 173.028 174.600 -0.086 0.000 1.149 207 S CA -0.264 57.905 58.200 -0.051 0.000 0.888 207 S CB 1.310 64.319 63.200 -0.318 0.000 1.110 207 S HN 1.118 nan 8.310 nan 0.000 0.463 208 A N 2.039 124.799 122.820 -0.100 0.000 2.593 208 A HA 1.045 5.365 4.320 0.001 0.000 0.290 208 A C -0.967 176.529 177.584 -0.148 0.000 1.126 208 A CA -0.231 51.683 52.037 -0.205 0.000 0.695 208 A CB 1.307 20.078 19.000 -0.382 0.000 1.290 208 A HN 1.875 nan 8.150 nan 0.000 0.414 209 A N -0.157 122.540 122.820 -0.205 0.000 2.589 209 A HA 0.854 5.175 4.320 0.001 0.000 0.296 209 A C -0.199 177.399 177.584 0.023 0.000 1.062 209 A CA 0.207 52.209 52.037 -0.058 0.000 0.686 209 A CB 0.861 19.843 19.000 -0.031 0.000 1.282 209 A HN 2.079 nan 8.150 nan 0.000 0.404 210 T N -0.840 113.773 114.554 0.097 0.000 2.922 210 T HA 0.720 5.071 4.350 0.001 0.000 0.281 210 T C 0.851 175.591 174.700 0.066 0.000 1.005 210 T CA -0.093 62.109 62.100 0.170 0.000 0.982 210 T CB 0.870 69.871 68.868 0.220 0.000 1.158 210 T HN 1.935 nan 8.240 nan 0.000 0.566 211 G N 0.359 109.219 108.800 0.099 0.000 2.187 211 G HA2 0.222 4.182 3.960 0.001 0.000 0.239 211 G HA3 0.222 4.182 3.960 0.001 0.000 0.239 211 G C -0.305 174.575 174.900 -0.033 0.000 1.200 211 G CA -0.113 45.006 45.100 0.032 0.000 0.888 211 G HN 0.926 nan 8.290 nan 0.000 0.482 212 D N 2.350 122.664 120.400 -0.144 0.000 2.304 212 D HA 0.298 4.938 4.640 0.001 0.000 0.250 212 D C -1.003 175.134 176.300 -0.272 0.000 1.107 212 D CA -1.631 52.240 54.000 -0.215 0.000 0.885 212 D CB 1.440 42.136 40.800 -0.173 0.000 1.192 212 D HN 0.061 nan 8.370 nan 0.000 0.436 213 P HA -0.208 nan 4.420 nan 0.000 0.216 213 P C 1.220 178.400 177.300 -0.199 0.000 1.153 213 P CA 1.422 64.082 63.100 -0.734 0.000 0.858 213 P CB -0.030 31.228 31.700 -0.737 0.000 0.789 214 S N -1.095 114.523 115.700 -0.138 0.000 2.440 214 S HA -0.122 4.348 4.470 0.001 0.000 0.240 214 S C 2.111 176.721 174.600 0.017 0.000 1.014 214 S CA 1.432 59.607 58.200 -0.041 0.000 0.980 214 S CB -1.790 61.387 63.200 -0.040 0.000 0.775 214 S HN 0.251 nan 8.310 nan 0.000 0.499 215 G N 0.884 109.703 108.800 0.031 0.000 2.813 215 G HA2 0.122 4.082 3.960 0.001 0.000 0.209 215 G HA3 0.122 4.082 3.960 0.001 0.000 0.209 215 G C 0.481 175.485 174.900 0.172 0.000 1.150 215 G CA -0.101 45.053 45.100 0.089 0.000 0.785 215 G HN 0.584 nan 8.290 nan 0.000 0.535 216 K N -0.861 119.684 120.400 0.242 0.000 3.016 216 K HA -0.158 4.162 4.320 0.001 0.000 0.262 216 K C -0.521 176.206 176.600 0.212 0.000 1.043 216 K CA 0.753 57.212 56.287 0.286 0.000 0.761 216 K CB -0.849 31.738 32.500 0.146 0.000 1.230 216 K HN 0.317 nan 8.250 nan 0.000 0.485 217 Q N 0.168 120.138 119.800 0.283 0.000 2.397 217 Q HA 0.222 4.562 4.340 0.001 0.000 0.260 217 Q C 0.385 176.349 176.000 -0.059 0.000 1.002 217 Q CA -0.239 55.588 55.803 0.040 0.000 0.716 217 Q CB 1.436 30.197 28.738 0.038 0.000 1.258 217 Q HN 0.171 nan 8.270 nan 0.000 0.477 218 R N 0.803 120.972 120.500 -0.552 0.000 2.237 218 R HA -0.025 4.315 4.340 0.001 0.000 0.219 218 R C 0.808 176.887 176.300 -0.369 0.000 1.080 218 R CA 0.731 56.299 56.100 -0.886 0.000 0.995 218 R CB 0.359 30.000 30.300 -1.098 0.000 0.875 218 R HN 0.342 nan 8.270 nan 0.000 0.462 219 N N 0.661 119.197 118.700 -0.272 0.000 2.515 219 N HA 0.006 4.746 4.740 0.001 0.000 0.185 219 N C -0.076 175.506 175.510 0.119 0.000 1.109 219 N CA 0.405 53.372 53.050 -0.140 0.000 0.903 219 N CB 0.349 38.701 38.487 -0.225 0.000 0.969 219 N HN 0.107 nan 8.380 nan 0.000 0.450 220 A N 0.385 123.267 122.820 0.104 0.000 2.981 220 A HA 0.364 4.684 4.320 0.001 0.000 0.280 220 A C 0.463 178.183 177.584 0.227 0.000 1.743 220 A CA 0.152 52.309 52.037 0.200 0.000 1.430 220 A CB -0.527 18.606 19.000 0.221 0.000 1.085 220 A HN 0.087 nan 8.150 nan 0.000 0.597 221 T N 0.307 115.005 114.554 0.239 0.000 2.739 221 T HA 0.635 4.985 4.350 0.001 0.000 0.303 221 T C -1.523 173.245 174.700 0.112 0.000 1.389 221 T CA 0.029 62.257 62.100 0.212 0.000 1.001 221 T CB 1.297 70.315 68.868 0.251 0.000 1.436 221 T HN 0.901 nan 8.240 nan 0.000 0.500 222 E N -0.509 119.705 120.200 0.023 0.000 2.421 222 E HA 0.464 4.814 4.350 0.001 0.000 0.278 222 E C -1.286 175.145 176.600 -0.282 0.000 1.141 222 E CA -1.151 55.164 56.400 -0.141 0.000 0.880 222 E CB 0.410 30.024 29.700 -0.143 0.000 1.381 222 E HN 0.725 nan 8.360 nan 0.000 0.436 223 T N -1.506 112.862 114.554 -0.311 0.000 2.918 223 T HA 0.523 4.873 4.350 0.001 0.000 0.283 223 T C -0.462 173.914 174.700 -0.541 0.000 1.001 223 T CA -0.522 61.409 62.100 -0.281 0.000 1.041 223 T CB 0.634 69.431 68.868 -0.119 0.000 1.028 223 T HN 0.575 nan 8.240 nan 0.000 0.511 224 H N 0.088 119.171 119.070 0.022 0.000 2.538 224 H HA 0.352 4.908 4.556 0.001 0.000 0.239 224 H C -1.147 174.160 175.328 -0.035 0.000 1.401 224 H CA -0.804 55.243 56.048 -0.002 0.000 1.499 224 H CB 0.334 30.085 29.762 -0.019 0.000 1.624 224 H HN 0.558 nan 8.280 nan 0.000 0.524 225 D N 2.505 122.945 120.400 0.065 0.000 2.193 225 D HA 0.217 4.857 4.640 0.001 0.000 0.244 225 D C 0.179 176.494 176.300 0.025 0.000 1.064 225 D CA -0.429 53.584 54.000 0.021 0.000 0.845 225 D CB 2.087 42.911 40.800 0.039 0.000 1.148 225 D HN 0.315 nan 8.370 nan 0.000 0.464 226 I N 3.008 123.511 120.570 -0.111 0.000 2.339 226 I HA 0.063 4.234 4.170 0.001 0.000 0.290 226 I C 1.000 177.211 176.117 0.156 0.000 0.994 226 I CA -0.457 60.770 61.300 -0.122 0.000 1.191 226 I CB 1.545 39.185 38.000 -0.601 0.000 1.343 226 I HN 0.208 nan 8.210 nan 0.000 0.458 227 L N 4.504 125.891 121.223 0.274 0.000 2.298 227 L HA 0.115 4.455 4.340 0.001 0.000 0.209 227 L C 0.897 177.999 176.870 0.387 0.000 1.084 227 L CA 0.797 55.828 54.840 0.319 0.000 0.816 227 L CB -0.466 41.699 42.059 0.176 0.000 0.967 227 L HN 0.795 nan 8.230 nan 0.000 0.460 228 S N -3.289 112.669 115.700 0.429 0.000 2.567 228 S HA 0.548 5.019 4.470 0.001 0.000 0.270 228 S C -2.015 172.953 174.600 0.615 0.000 1.152 228 S CA -0.822 57.558 58.200 0.301 0.000 0.835 228 S CB 1.762 65.077 63.200 0.192 0.000 1.115 228 S HN 0.089 nan 8.310 nan 0.000 0.459 229 W N 2.042 123.572 121.300 0.383 0.000 3.775 229 W HA 0.628 5.288 4.660 0.000 0.000 0.315 229 W C -1.502 175.347 176.519 0.551 0.000 1.169 229 W CA -0.196 57.510 57.345 0.601 0.000 1.266 229 W CB 1.282 31.252 29.460 0.849 0.000 1.269 229 W HN 1.267 nan 8.180 nan 0.000 0.471 230 S N 4.718 120.610 115.700 0.319 0.000 2.542 230 S HA 0.887 5.357 4.470 0.001 0.000 0.293 230 S C -1.554 172.877 174.600 -0.282 0.000 1.089 230 S CA -0.605 57.533 58.200 -0.103 0.000 0.961 230 S CB 2.616 65.796 63.200 -0.033 0.000 1.062 230 S HN 0.627 nan 8.310 nan 0.000 0.483 231 F N 0.997 120.386 119.950 -0.935 0.000 2.591 231 F HA 0.738 5.265 4.527 0.000 0.000 0.309 231 F C -0.782 174.603 175.800 -0.690 0.000 1.098 231 F CA -0.193 57.270 58.000 -0.894 0.000 0.937 231 F CB 2.239 40.315 39.000 -1.539 0.000 1.250 231 F HN 0.757 nan 8.300 nan 0.000 0.447 232 S N 3.880 118.985 115.700 -0.992 0.000 2.668 232 S HA 0.865 5.335 4.470 0.001 0.000 0.277 232 S C -1.484 172.815 174.600 -0.502 0.000 1.170 232 S CA -0.190 57.688 58.200 -0.536 0.000 0.994 232 S CB 0.898 63.909 63.200 -0.315 0.000 1.051 232 S HN 1.102 nan 8.310 nan 0.000 0.484 233 A N 3.168 125.891 122.820 -0.161 0.000 2.386 233 A HA 0.871 5.192 4.320 0.001 0.000 0.311 233 A C -0.726 176.916 177.584 0.096 0.000 1.068 233 A CA -0.681 51.394 52.037 0.063 0.000 0.743 233 A CB 1.703 20.879 19.000 0.294 0.000 1.258 233 A HN 0.726 nan 8.150 nan 0.000 0.429 234 S N 1.763 117.534 115.700 0.118 0.000 2.707 234 S HA 0.493 4.963 4.470 0.001 0.000 0.303 234 S C -0.912 173.760 174.600 0.120 0.000 1.132 234 S CA -0.347 57.908 58.200 0.093 0.000 1.046 234 S CB 1.015 64.245 63.200 0.050 0.000 1.004 234 S HN 0.618 nan 8.310 nan 0.000 0.483 235 L N 5.529 126.820 121.223 0.114 0.000 2.297 235 L HA 0.395 4.735 4.340 0.001 0.000 0.277 235 L C -2.119 174.804 176.870 0.088 0.000 1.040 235 L CA -2.208 52.704 54.840 0.121 0.000 0.867 235 L CB 1.303 43.435 42.059 0.121 0.000 1.244 235 L HN 0.378 nan 8.230 nan 0.000 0.433 236 P HA 0.146 nan 4.420 nan 0.000 0.266 236 P C 0.260 177.595 177.300 0.058 0.000 1.195 236 P CA 0.565 63.700 63.100 0.059 0.000 0.768 236 P CB 0.964 32.695 31.700 0.052 0.000 0.838 237 G N 0.000 108.826 108.800 0.044 0.000 5.446 237 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 237 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 237 G CA 0.000 45.124 45.100 0.040 0.000 0.502 237 G HN 0.000 nan 8.290 nan 0.000 0.925