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 1zea_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScKSSSSGN TYFEWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GSHIPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.319 176.300 0.031 0.000 2.045 1 D CA 0.000 54.017 54.000 0.027 0.000 0.868 1 D CB 0.000 40.823 40.800 0.038 0.000 0.688 2 V N 1.606 121.547 119.914 0.044 0.000 2.427 2 V HA 0.171 4.291 4.120 -0.000 0.000 0.268 2 V C 0.231 176.359 176.094 0.055 0.000 1.046 2 V CA -0.450 61.880 62.300 0.050 0.000 0.970 2 V CB 0.535 32.407 31.823 0.081 0.000 1.001 2 V HN 0.353 nan 8.190 nan 0.000 0.476 3 L N 6.663 127.921 121.223 0.059 0.000 2.349 3 L HA 0.436 4.776 4.340 -0.000 0.000 0.275 3 L C -0.011 176.913 176.870 0.089 0.000 1.115 3 L CA 0.149 55.033 54.840 0.073 0.000 0.820 3 L CB 1.443 43.541 42.059 0.066 0.000 1.135 3 L HN 0.558 nan 8.230 nan 0.000 0.445 4 M N 3.888 123.553 119.600 0.109 0.000 2.072 4 M HA 0.269 4.749 4.480 -0.000 0.000 0.331 4 M C -0.238 176.155 176.300 0.154 0.000 1.004 4 M CA -0.389 54.992 55.300 0.136 0.000 0.952 4 M CB 1.026 33.705 32.600 0.133 0.000 1.511 4 M HN 0.373 nan 8.290 nan 0.000 0.422 5 T N 3.692 118.336 114.554 0.150 0.000 2.749 5 T HA 0.446 4.796 4.350 -0.000 0.000 0.287 5 T C 0.147 174.953 174.700 0.176 0.000 0.970 5 T CA -0.444 61.743 62.100 0.144 0.000 0.980 5 T CB 1.282 70.216 68.868 0.110 0.000 0.924 5 T HN 0.494 nan 8.240 nan 0.000 0.456 6 Q N 1.877 121.788 119.800 0.186 0.000 2.235 6 Q HA 0.661 5.001 4.340 -0.000 0.000 0.256 6 Q C -0.172 175.927 176.000 0.165 0.000 0.951 6 Q CA -0.813 55.122 55.803 0.219 0.000 0.890 6 Q CB 1.698 30.585 28.738 0.248 0.000 1.279 6 Q HN 0.794 nan 8.270 nan 0.000 0.444 7 T N -1.015 113.640 114.554 0.168 0.000 2.993 7 T HA 0.570 4.920 4.350 -0.000 0.000 0.312 7 T C -2.838 171.921 174.700 0.098 0.000 1.115 7 T CA -1.738 60.429 62.100 0.112 0.000 1.027 7 T CB 1.955 70.876 68.868 0.089 0.000 1.116 7 T HN 0.292 nan 8.240 nan 0.000 0.464 8 P HA 0.309 nan 4.420 nan 0.000 0.279 8 P C 0.645 177.982 177.300 0.060 0.000 1.276 8 P CA -0.778 62.353 63.100 0.052 0.000 0.801 8 P CB 1.186 32.904 31.700 0.031 0.000 1.127 9 L N 0.229 121.482 121.223 0.051 0.000 2.095 9 L HA 0.098 4.438 4.340 -0.000 0.000 0.204 9 L C 0.644 177.540 176.870 0.044 0.000 1.080 9 L CA 1.917 56.786 54.840 0.050 0.000 0.759 9 L CB -0.511 41.574 42.059 0.042 0.000 0.914 9 L HN 0.279 nan 8.230 nan 0.000 0.439 10 S N -0.325 115.398 115.700 0.039 0.000 2.521 10 S HA 0.549 5.019 4.470 -0.000 0.000 0.295 10 S C -0.922 173.702 174.600 0.039 0.000 1.098 10 S CA -0.434 57.792 58.200 0.043 0.000 0.999 10 S CB 2.092 65.312 63.200 0.034 0.000 1.034 10 S HN 0.137 nan 8.310 nan 0.000 0.483 11 L N 4.796 126.046 121.223 0.045 0.000 2.442 11 L HA 0.446 4.786 4.340 -0.000 0.000 0.261 11 L C -2.682 174.214 176.870 0.042 0.000 1.000 11 L CA -2.081 52.776 54.840 0.028 0.000 0.882 11 L CB 1.960 44.018 42.059 -0.002 0.000 1.207 11 L HN 0.382 nan 8.230 nan 0.000 0.443 12 P HA 0.196 nan 4.420 nan 0.000 0.286 12 P C -1.189 176.140 177.300 0.048 0.000 1.269 12 P CA -0.132 63.014 63.100 0.077 0.000 0.787 12 P CB 2.322 34.079 31.700 0.095 0.000 0.920 13 V N 2.767 122.706 119.914 0.042 0.000 2.808 13 V HA 0.358 4.478 4.120 -0.000 0.000 0.308 13 V C -0.442 175.656 176.094 0.006 0.000 1.099 13 V CA -0.521 61.785 62.300 0.009 0.000 0.920 13 V CB 2.326 34.133 31.823 -0.026 0.000 1.014 13 V HN 0.523 nan 8.190 nan 0.000 0.425 14 S N 6.903 122.602 115.700 -0.003 0.000 2.576 14 S HA 0.487 4.957 4.470 -0.000 0.000 0.276 14 S C -0.162 174.416 174.600 -0.037 0.000 1.339 14 S CA -0.592 57.597 58.200 -0.018 0.000 1.039 14 S CB 0.685 63.878 63.200 -0.012 0.000 0.902 14 S HN 0.687 nan 8.310 nan 0.000 0.516 15 L N 2.333 123.526 121.223 -0.050 0.000 2.559 15 L HA 0.140 4.480 4.340 -0.000 0.000 0.282 15 L C 1.761 178.603 176.870 -0.047 0.000 1.232 15 L CA 1.546 56.356 54.840 -0.050 0.000 0.885 15 L CB -1.173 40.852 42.059 -0.055 0.000 1.131 15 L HN 1.134 nan 8.230 nan 0.000 0.498 16 G N 2.326 111.094 108.800 -0.052 0.000 2.299 16 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.237 16 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.237 16 G C 0.327 175.192 174.900 -0.058 0.000 1.027 16 G CA 0.131 45.200 45.100 -0.052 0.000 0.619 16 G HN 0.564 nan 8.290 nan 0.000 0.513 17 D N 0.513 120.879 120.400 -0.057 0.000 2.398 17 D HA 0.494 5.134 4.640 -0.000 0.000 0.247 17 D C 0.625 176.873 176.300 -0.085 0.000 1.227 17 D CA 0.013 53.977 54.000 -0.060 0.000 0.980 17 D CB 0.489 41.261 40.800 -0.046 0.000 1.106 17 D HN 0.469 nan 8.370 nan 0.000 0.493 18 Q N -0.281 119.466 119.800 -0.088 0.000 2.245 18 Q HA 0.598 4.938 4.340 -0.000 0.000 0.256 18 Q C -1.584 174.343 176.000 -0.122 0.000 0.942 18 Q CA -0.854 54.878 55.803 -0.118 0.000 0.896 18 Q CB 1.398 30.073 28.738 -0.105 0.000 1.272 18 Q HN 0.464 nan 8.270 nan 0.000 0.442 19 A N 2.442 125.162 122.820 -0.167 0.000 2.342 19 A HA 0.678 4.997 4.320 -0.000 0.000 0.323 19 A C -1.093 176.371 177.584 -0.199 0.000 1.125 19 A CA -0.552 51.384 52.037 -0.169 0.000 0.785 19 A CB 1.917 20.797 19.000 -0.200 0.000 1.221 19 A HN 0.637 nan 8.150 nan 0.000 0.463 20 S N 1.361 116.965 115.700 -0.160 0.000 2.519 20 S HA 0.653 5.123 4.470 -0.000 0.000 0.309 20 S C -0.674 173.835 174.600 -0.152 0.000 1.100 20 S CA -0.251 57.854 58.200 -0.159 0.000 1.059 20 S CB 0.635 63.778 63.200 -0.095 0.000 1.008 20 S HN 0.540 nan 8.310 nan 0.000 0.478 21 I N 2.323 122.761 120.570 -0.220 0.000 2.465 21 I HA 0.471 4.641 4.170 -0.000 0.000 0.291 21 I C -0.143 175.962 176.117 -0.018 0.000 1.014 21 I CA -0.358 60.848 61.300 -0.157 0.000 1.093 21 I CB 2.205 40.016 38.000 -0.314 0.000 1.267 21 I HN 0.465 nan 8.210 nan 0.000 0.431 22 S N 3.657 119.474 115.700 0.195 0.000 2.638 22 S HA 0.640 5.110 4.470 -0.000 0.000 0.302 22 S C -1.249 173.659 174.600 0.513 0.000 1.096 22 S CA -0.616 57.805 58.200 0.369 0.000 0.953 22 S CB 2.425 65.739 63.200 0.191 0.000 1.107 22 S HN 0.740 nan 8.310 nan 0.000 0.503 23 c N 1.861 120.764 118.600 0.505 0.000 2.782 23 c HA 0.727 5.297 4.570 -0.000 0.000 0.328 23 c C -1.302 172.957 174.090 0.283 0.000 1.145 23 c CA -0.645 55.928 56.329 0.406 0.000 1.358 23 c CB 0.757 43.539 42.510 0.454 0.000 1.841 23 c HN 0.995 nan 8.230 nan 0.000 0.477 24 K N 3.607 124.129 120.400 0.203 0.000 2.345 24 K HA 0.680 4.999 4.320 -0.000 0.000 0.255 24 K C -0.214 176.471 176.600 0.142 0.000 0.934 24 K CA -0.037 56.327 56.287 0.128 0.000 0.801 24 K CB 1.628 34.173 32.500 0.074 0.000 1.137 24 K HN 0.899 nan 8.250 nan 0.000 0.424 25 S N 1.457 117.242 115.700 0.142 0.000 2.617 25 S HA 0.127 4.597 4.470 -0.000 0.000 0.283 25 S C 1.049 175.699 174.600 0.083 0.000 1.189 25 S CA -0.383 57.896 58.200 0.132 0.000 1.036 25 S CB 1.618 64.919 63.200 0.168 0.000 1.014 25 S HN 0.696 nan 8.310 nan 0.000 0.522 26 S N 1.183 116.925 115.700 0.070 0.000 2.428 26 S HA -0.085 4.385 4.470 -0.000 0.000 0.230 26 S C 1.451 176.070 174.600 0.031 0.000 1.014 26 S CA 0.979 59.206 58.200 0.045 0.000 0.957 26 S CB -0.706 62.518 63.200 0.040 0.000 0.784 26 S HN 1.145 nan 8.310 nan 0.000 0.499 27 S N 0.613 116.365 115.700 0.087 0.000 2.769 27 S HA 0.123 4.593 4.470 -0.000 0.000 0.258 27 S C 1.689 176.326 174.600 0.061 0.000 1.080 27 S CA 0.395 58.646 58.200 0.084 0.000 0.943 27 S CB -0.540 62.715 63.200 0.092 0.000 0.893 27 S HN 0.608 nan 8.310 nan 0.000 0.490 28 S N 1.385 117.125 115.700 0.067 0.000 2.474 28 S HA 0.364 4.834 4.470 -0.000 0.000 0.235 28 S C 1.847 176.458 174.600 0.018 0.000 0.997 28 S CA 1.242 59.476 58.200 0.057 0.000 0.949 28 S CB -0.710 62.550 63.200 0.099 0.000 0.766 28 S HN 1.728 nan 8.310 nan 0.000 0.517 29 G N 0.992 109.789 108.800 -0.006 0.000 2.232 29 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.226 29 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.226 29 G C 0.024 174.873 174.900 -0.086 0.000 0.996 29 G CA -0.054 45.030 45.100 -0.027 0.000 0.626 29 G HN 0.521 nan 8.290 nan 0.000 0.509 30 N N 0.694 119.297 118.700 -0.161 0.000 2.424 30 N HA 0.488 5.228 4.740 -0.000 0.000 0.257 30 N C -0.543 174.699 175.510 -0.448 0.000 1.250 30 N CA 0.712 53.553 53.050 -0.349 0.000 0.946 30 N CB 0.854 38.977 38.487 -0.606 0.000 1.175 30 N HN 0.133 nan 8.380 nan 0.000 0.477 31 T N 2.031 116.308 114.554 -0.462 0.000 2.912 31 T HA 0.230 4.580 4.350 -0.000 0.000 0.326 31 T C -0.617 173.860 174.700 -0.373 0.000 1.080 31 T CA -0.353 61.557 62.100 -0.317 0.000 1.000 31 T CB -0.201 68.604 68.868 -0.106 0.000 1.008 31 T HN 0.221 nan 8.240 nan 0.000 0.473 32 Y N 3.378 123.620 120.300 -0.097 0.000 2.636 32 Y HA 0.433 4.983 4.550 -0.000 0.000 0.334 32 Y C -0.243 175.564 175.900 -0.155 0.000 1.286 32 Y CA -1.442 56.590 58.100 -0.114 0.000 1.688 32 Y CB -0.419 37.932 38.460 -0.182 0.000 1.662 32 Y HN 0.569 nan 8.280 nan 0.000 0.465 33 F N 1.766 121.586 119.950 -0.217 0.000 2.507 33 F HA 0.641 5.168 4.527 -0.000 0.000 0.325 33 F C -0.691 174.943 175.800 -0.276 0.000 1.116 33 F CA -0.889 56.867 58.000 -0.406 0.000 0.930 33 F CB 1.233 39.741 39.000 -0.819 0.000 1.146 33 F HN 0.233 nan 8.300 nan 0.000 0.447 34 E N 3.678 123.327 120.200 -0.919 0.000 2.369 34 E HA 0.392 4.742 4.350 -0.000 0.000 0.270 34 E C -1.945 174.055 176.600 -1.000 0.000 0.909 34 E CA -0.542 55.450 56.400 -0.680 0.000 0.775 34 E CB 1.886 31.336 29.700 -0.417 0.000 1.270 34 E HN 0.585 nan 8.360 nan 0.000 0.445 35 W N 1.077 122.078 121.300 -0.499 0.000 2.587 35 W HA 0.501 5.161 4.660 -0.000 0.000 0.324 35 W C -1.003 175.240 176.519 -0.461 0.000 1.040 35 W CA -0.421 56.768 57.345 -0.259 0.000 1.222 35 W CB 1.029 30.492 29.460 0.005 0.000 1.381 35 W HN 0.425 nan 8.180 nan 0.000 0.483 36 Y N 2.852 123.362 120.300 0.352 0.000 2.524 36 Y HA 0.646 5.196 4.550 -0.000 0.000 0.344 36 Y C -0.540 175.489 175.900 0.214 0.000 1.012 36 Y CA -1.381 56.840 58.100 0.201 0.000 1.068 36 Y CB 1.754 40.297 38.460 0.138 0.000 1.249 36 Y HN 0.168 nan 8.280 nan 0.000 0.468 37 L N 2.693 124.014 121.223 0.162 0.000 2.362 37 L HA 0.568 4.908 4.340 -0.000 0.000 0.275 37 L C -1.167 175.694 176.870 -0.016 0.000 0.998 37 L CA -0.657 54.094 54.840 -0.148 0.000 0.820 37 L CB 1.946 43.770 42.059 -0.392 0.000 1.270 37 L HN 0.737 nan 8.230 nan 0.000 0.415 38 Q N 3.913 123.727 119.800 0.024 0.000 2.330 38 Q HA 0.485 4.825 4.340 -0.000 0.000 0.269 38 Q C -1.254 174.749 176.000 0.005 0.000 1.022 38 Q CA -0.712 55.116 55.803 0.042 0.000 0.796 38 Q CB 1.595 30.399 28.738 0.110 0.000 1.271 38 Q HN 0.718 nan 8.270 nan 0.000 0.450 39 K N 3.669 124.061 120.400 -0.013 0.000 2.087 39 K HA 0.461 4.781 4.320 -0.000 0.000 0.255 39 K C -2.473 174.132 176.600 0.007 0.000 0.988 39 K CA -1.949 54.334 56.287 -0.007 0.000 0.915 39 K CB 0.854 33.346 32.500 -0.012 0.000 1.043 39 K HN 0.445 nan 8.250 nan 0.000 0.457 40 P HA -0.049 nan 4.420 nan 0.000 0.265 40 P C 0.168 177.471 177.300 0.005 0.000 1.193 40 P CA 0.718 63.829 63.100 0.018 0.000 0.765 40 P CB 0.375 32.089 31.700 0.024 0.000 0.823 41 G N 1.449 110.250 108.800 0.001 0.000 2.249 41 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.273 41 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.273 41 G C -0.141 174.749 174.900 -0.017 0.000 1.036 41 G CA -0.040 45.055 45.100 -0.008 0.000 0.824 41 G HN 0.604 nan 8.290 nan 0.000 0.504 42 Q N -0.971 118.816 119.800 -0.021 0.000 2.495 42 Q HA 0.609 4.949 4.340 -0.000 0.000 0.287 42 Q C -0.391 175.582 176.000 -0.044 0.000 1.078 42 Q CA -0.764 55.023 55.803 -0.028 0.000 0.793 42 Q CB 1.826 30.552 28.738 -0.020 0.000 1.459 42 Q HN 0.209 nan 8.270 nan 0.000 0.422 43 S N 1.691 117.361 115.700 -0.051 0.000 2.601 43 S HA 0.396 4.866 4.470 -0.000 0.000 0.271 43 S C -2.243 172.316 174.600 -0.070 0.000 1.305 43 S CA -0.885 57.269 58.200 -0.076 0.000 1.022 43 S CB 0.383 63.538 63.200 -0.075 0.000 0.940 43 S HN 0.324 nan 8.310 nan 0.000 0.525 44 P HA 0.269 nan 4.420 nan 0.000 0.271 44 P C -0.904 176.396 177.300 0.001 0.000 1.233 44 P CA -0.256 62.809 63.100 -0.058 0.000 0.789 44 P CB 0.415 32.017 31.700 -0.163 0.000 0.951 45 K N 0.881 121.331 120.400 0.083 0.000 2.378 45 K HA 0.458 4.778 4.320 -0.000 0.000 0.252 45 K C -0.978 175.718 176.600 0.160 0.000 0.931 45 K CA -0.995 55.343 56.287 0.085 0.000 0.794 45 K CB 1.588 34.105 32.500 0.029 0.000 1.181 45 K HN 0.221 nan 8.250 nan 0.000 0.425 46 L N 3.945 125.213 121.223 0.075 0.000 2.416 46 L HA 0.177 4.517 4.340 -0.000 0.000 0.272 46 L C -0.120 176.691 176.870 -0.099 0.000 1.161 46 L CA 0.567 55.309 54.840 -0.163 0.000 0.845 46 L CB 0.247 42.059 42.059 -0.412 0.000 1.119 46 L HN 0.789 nan 8.230 nan 0.000 0.464 47 L N 4.616 125.754 121.223 -0.141 0.000 2.588 47 L HA 0.348 4.688 4.340 -0.000 0.000 0.194 47 L C -0.166 176.760 176.870 0.093 0.000 1.070 47 L CA -0.086 54.732 54.840 -0.037 0.000 0.852 47 L CB 0.218 42.247 42.059 -0.050 0.000 1.199 47 L HN 0.414 nan 8.230 nan 0.000 0.486 48 I N -0.172 120.455 120.570 0.095 0.000 2.582 48 I HA 0.313 4.483 4.170 -0.000 0.000 0.292 48 I C -1.137 175.045 176.117 0.109 0.000 1.066 48 I CA -0.617 60.783 61.300 0.166 0.000 1.053 48 I CB 1.862 40.062 38.000 0.333 0.000 1.241 48 I HN 0.039 nan 8.210 nan 0.000 0.421 49 Y N 2.109 122.433 120.300 0.040 0.000 2.605 49 Y HA 0.566 5.116 4.550 -0.000 0.000 0.343 49 Y C 0.243 176.183 175.900 0.067 0.000 1.036 49 Y CA -1.777 56.321 58.100 -0.003 0.000 1.065 49 Y CB 0.939 39.394 38.460 -0.009 0.000 1.288 49 Y HN 0.547 nan 8.280 nan 0.000 0.481 50 K N 1.852 122.348 120.400 0.160 0.000 3.311 50 K HA -0.239 4.080 4.320 -0.000 0.000 0.270 50 K C 0.268 176.858 176.600 -0.016 0.000 0.927 50 K CA 0.939 57.251 56.287 0.041 0.000 0.706 50 K CB -1.310 31.233 32.500 0.072 0.000 1.418 50 K HN 0.848 nan 8.250 nan 0.000 0.459 51 V N -3.168 116.798 119.914 0.087 0.000 0.456 51 V HA -0.467 3.653 4.120 -0.000 0.000 0.092 51 V C 1.083 177.304 176.094 0.211 0.000 2.503 51 V CA 2.614 65.030 62.300 0.195 0.000 3.694 51 V CB -1.357 30.552 31.823 0.143 0.000 0.970 51 V HN 0.856 nan 8.190 nan 0.000 1.019 52 S N -1.538 114.198 115.700 0.060 0.000 2.960 52 S HA 0.296 4.766 4.470 -0.000 0.000 0.256 52 S C -0.019 174.542 174.600 -0.065 0.000 1.017 52 S CA -0.128 58.101 58.200 0.049 0.000 1.144 52 S CB 0.123 63.353 63.200 0.049 0.000 1.109 52 S HN 0.672 nan 8.310 nan 0.000 0.638 53 N N 2.410 120.952 118.700 -0.263 0.000 2.422 53 N HA 0.289 5.029 4.740 -0.000 0.000 0.266 53 N C -0.734 174.604 175.510 -0.286 0.000 1.007 53 N CA -0.332 52.458 53.050 -0.435 0.000 0.941 53 N CB 1.252 39.118 38.487 -1.036 0.000 1.115 53 N HN 0.286 nan 8.380 nan 0.000 0.492 54 R N 1.494 121.978 120.500 -0.027 0.000 2.389 54 R HA 0.134 4.474 4.340 -0.000 0.000 0.295 54 R C -0.074 176.401 176.300 0.291 0.000 1.075 54 R CA -0.295 55.882 56.100 0.128 0.000 1.005 54 R CB 0.472 30.840 30.300 0.112 0.000 0.987 54 R HN 0.404 nan 8.270 nan 0.000 0.452 55 F N 1.660 121.732 119.950 0.204 0.000 2.410 55 F HA 0.072 4.599 4.527 -0.000 0.000 0.334 55 F C 0.259 176.125 175.800 0.111 0.000 1.134 55 F CA -0.155 57.982 58.000 0.229 0.000 1.227 55 F CB 0.919 39.999 39.000 0.133 0.000 1.194 55 F HN 0.405 nan 8.300 nan 0.000 0.571 56 S N 3.241 118.427 115.700 -0.857 0.000 2.593 56 S HA 0.327 4.797 4.470 -0.000 0.000 0.300 56 S C 1.002 175.296 174.600 -0.510 0.000 1.267 56 S CA 0.967 58.766 58.200 -0.668 0.000 1.065 56 S CB -0.196 62.542 63.200 -0.771 0.000 0.807 56 S HN 1.387 nan 8.310 nan 0.000 0.499 57 G N 1.752 110.421 108.800 -0.218 0.000 2.199 57 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.254 57 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.254 57 G C 0.115 174.996 174.900 -0.032 0.000 0.982 57 G CA -0.017 45.018 45.100 -0.108 0.000 0.632 57 G HN 0.763 nan 8.290 nan 0.000 0.529 58 V N 2.624 122.530 119.914 -0.013 0.000 2.488 58 V HA 0.415 4.535 4.120 -0.000 0.000 0.277 58 V C -1.237 174.917 176.094 0.099 0.000 1.046 58 V CA -1.257 61.053 62.300 0.017 0.000 0.986 58 V CB 1.183 33.019 31.823 0.021 0.000 0.989 58 V HN 0.145 nan 8.190 nan 0.000 0.475 59 P HA 0.021 nan 4.420 nan 0.000 0.266 59 P C 0.683 178.153 177.300 0.285 0.000 1.195 59 P CA -0.049 63.202 63.100 0.252 0.000 0.768 59 P CB 0.401 32.318 31.700 0.362 0.000 0.838 60 D N 3.410 123.900 120.400 0.151 0.000 2.378 60 D HA -0.158 4.482 4.640 -0.000 0.000 0.222 60 D C 0.909 177.251 176.300 0.070 0.000 0.980 60 D CA 0.668 54.732 54.000 0.107 0.000 0.907 60 D CB -0.065 40.768 40.800 0.054 0.000 0.899 60 D HN 0.393 nan 8.370 nan 0.000 0.527 61 R N -0.457 120.064 120.500 0.035 0.000 2.237 61 R HA 0.045 4.384 4.340 -0.000 0.000 0.219 61 R C 0.135 176.259 176.300 -0.294 0.000 1.080 61 R CA 0.376 56.376 56.100 -0.166 0.000 0.995 61 R CB -0.114 30.007 30.300 -0.298 0.000 0.875 61 R HN 0.157 nan 8.270 nan 0.000 0.462 62 F N 0.632 120.577 119.950 -0.009 0.000 2.408 62 F HA 0.236 4.762 4.527 -0.000 0.000 0.344 62 F C 0.546 176.337 175.800 -0.015 0.000 1.112 62 F CA -0.542 57.445 58.000 -0.021 0.000 1.096 62 F CB 1.581 40.594 39.000 0.020 0.000 1.129 62 F HN -0.142 nan 8.300 nan 0.000 0.486 63 S N 1.160 116.923 115.700 0.106 0.000 2.579 63 S HA 0.935 5.405 4.470 -0.000 0.000 0.272 63 S C -0.765 173.878 174.600 0.072 0.000 1.141 63 S CA -0.865 57.385 58.200 0.082 0.000 0.843 63 S CB 1.753 64.973 63.200 0.034 0.000 1.122 63 S HN 0.943 nan 8.310 nan 0.000 0.468 64 G N 0.157 109.034 108.800 0.129 0.000 2.563 64 G HA2 0.787 4.747 3.960 -0.000 0.000 0.302 64 G HA3 0.787 4.747 3.960 -0.000 0.000 0.302 64 G C -0.763 174.257 174.900 0.199 0.000 1.301 64 G CA -0.372 44.864 45.100 0.227 0.000 0.965 64 G HN 1.659 nan 8.290 nan 0.000 0.480 65 S N -0.971 114.874 115.700 0.241 0.000 2.688 65 S HA 0.965 5.435 4.470 -0.000 0.000 0.275 65 S C -0.009 174.700 174.600 0.181 0.000 1.175 65 S CA 0.133 58.429 58.200 0.159 0.000 0.818 65 S CB 1.580 64.825 63.200 0.074 0.000 1.157 65 S HN 2.689 nan 8.310 nan 0.000 0.482 66 G N -0.137 108.691 108.800 0.047 0.000 2.408 66 G HA2 0.464 4.424 3.960 -0.000 0.000 0.682 66 G HA3 0.464 4.424 3.960 -0.000 0.000 0.682 66 G C -0.594 174.180 174.900 -0.209 0.000 1.303 66 G CA 0.203 45.206 45.100 -0.162 0.000 0.966 66 G HN 2.456 nan 8.290 nan 0.000 0.560 67 S N -1.483 113.875 115.700 -0.570 0.000 2.565 67 S HA 0.840 5.310 4.470 -0.000 0.000 0.274 67 S C 1.131 175.456 174.600 -0.458 0.000 1.144 67 S CA 0.771 58.785 58.200 -0.311 0.000 0.849 67 S CB 1.265 64.388 63.200 -0.128 0.000 1.103 67 S HN 3.095 nan 8.310 nan 0.000 0.455 68 G N 2.095 110.826 108.800 -0.116 0.000 5.206 68 G HA2 -0.383 3.577 3.960 -0.000 0.000 0.328 68 G HA3 -0.383 3.577 3.960 -0.000 0.000 0.328 68 G C 0.912 175.801 174.900 -0.018 0.000 1.382 68 G CA 1.635 46.705 45.100 -0.050 0.000 0.994 68 G HN 2.301 nan 8.290 nan 0.000 0.800 69 T N -2.401 112.004 114.554 -0.247 0.000 3.016 69 T HA 0.506 4.856 4.350 -0.000 0.000 0.271 69 T C -0.126 174.379 174.700 -0.325 0.000 0.968 69 T CA 0.978 63.007 62.100 -0.118 0.000 0.891 69 T CB 0.956 69.789 68.868 -0.058 0.000 1.149 69 T HN 0.453 nan 8.240 nan 0.000 0.524 70 D N 0.527 120.416 120.400 -0.852 0.000 2.757 70 D HA 0.663 5.303 4.640 -0.000 0.000 0.249 70 D C -1.423 174.180 176.300 -1.163 0.000 1.168 70 D CA -0.296 53.295 54.000 -0.680 0.000 0.870 70 D CB 1.471 42.065 40.800 -0.343 0.000 1.411 70 D HN 0.196 nan 8.370 nan 0.000 0.525 71 F N 0.276 120.142 119.950 -0.141 0.000 2.599 71 F HA 0.686 5.213 4.527 -0.000 0.000 0.311 71 F C 0.070 176.031 175.800 0.267 0.000 1.076 71 F CA -0.737 57.209 58.000 -0.090 0.000 0.937 71 F CB 2.522 41.129 39.000 -0.655 0.000 1.282 71 F HN -0.020 nan 8.300 nan 0.000 0.460 72 T N 2.755 117.607 114.554 0.497 0.000 2.971 72 T HA 0.511 4.860 4.350 -0.000 0.000 0.304 72 T C -1.657 173.151 174.700 0.180 0.000 1.038 72 T CA -0.477 61.822 62.100 0.331 0.000 1.007 72 T CB 1.836 70.770 68.868 0.111 0.000 1.055 72 T HN 0.501 nan 8.240 nan 0.000 0.451 73 L N 3.116 124.138 121.223 -0.334 0.000 2.309 73 L HA 0.716 5.056 4.340 -0.000 0.000 0.282 73 L C -0.711 175.922 176.870 -0.395 0.000 1.036 73 L CA -0.133 54.298 54.840 -0.682 0.000 0.806 73 L CB 0.745 41.802 42.059 -1.669 0.000 1.220 73 L HN 0.489 nan 8.230 nan 0.000 0.429 74 K N 5.886 126.138 120.400 -0.248 0.000 2.376 74 K HA 0.605 4.925 4.320 -0.000 0.000 0.257 74 K C -1.318 175.123 176.600 -0.266 0.000 0.939 74 K CA -0.275 55.882 56.287 -0.217 0.000 0.809 74 K CB 1.784 34.205 32.500 -0.132 0.000 1.121 74 K HN 0.553 nan 8.250 nan 0.000 0.425 75 I N 2.815 123.180 120.570 -0.341 0.000 2.390 75 I HA 0.161 4.330 4.170 -0.000 0.000 0.283 75 I C 0.000 175.901 176.117 -0.360 0.000 1.016 75 I CA -0.535 60.464 61.300 -0.502 0.000 1.151 75 I CB 1.597 39.245 38.000 -0.587 0.000 1.293 75 I HN 0.578 nan 8.210 nan 0.000 0.458 76 S N 4.851 120.357 115.700 -0.323 0.000 2.646 76 S HA 0.555 5.025 4.470 -0.000 0.000 0.276 76 S C 0.400 174.878 174.600 -0.204 0.000 1.222 76 S CA -0.768 57.305 58.200 -0.210 0.000 1.014 76 S CB 1.066 64.176 63.200 -0.150 0.000 0.991 76 S HN 0.693 nan 8.310 nan 0.000 0.533 77 R N -0.174 120.243 120.500 -0.139 0.000 3.127 77 R HA -0.108 4.232 4.340 -0.000 0.000 0.247 77 R C -0.700 175.525 176.300 -0.125 0.000 0.896 77 R CA 0.266 56.299 56.100 -0.110 0.000 0.624 77 R CB -2.181 28.066 30.300 -0.090 0.000 1.154 77 R HN 0.543 nan 8.270 nan 0.000 0.474 78 V N 1.858 121.695 119.914 -0.128 0.000 2.584 78 V HA -0.106 4.014 4.120 -0.000 0.000 0.303 78 V C 1.217 177.274 176.094 -0.062 0.000 1.035 78 V CA 0.984 63.217 62.300 -0.112 0.000 1.172 78 V CB 0.492 32.259 31.823 -0.093 0.000 0.896 78 V HN 0.320 nan 8.190 nan 0.000 0.486 79 E N 3.515 123.696 120.200 -0.032 0.000 2.249 79 E HA 0.595 4.945 4.350 -0.000 0.000 0.263 79 E C 1.013 177.621 176.600 0.014 0.000 0.950 79 E CA -0.338 56.059 56.400 -0.005 0.000 0.827 79 E CB 1.555 31.265 29.700 0.017 0.000 1.220 79 E HN 0.553 nan 8.360 nan 0.000 0.411 80 A N 1.213 124.034 122.820 0.002 0.000 1.908 80 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 80 A C 1.626 179.225 177.584 0.025 0.000 1.181 80 A CA 1.418 53.454 52.037 -0.002 0.000 0.627 80 A CB -0.375 18.613 19.000 -0.021 0.000 0.818 80 A HN 0.522 nan 8.150 nan 0.000 0.445 81 E N 0.450 120.676 120.200 0.044 0.000 2.516 81 E HA -0.082 4.268 4.350 -0.000 0.000 0.199 81 E C 0.336 177.004 176.600 0.114 0.000 1.069 81 E CA 0.461 56.899 56.400 0.063 0.000 0.876 81 E CB -0.255 29.482 29.700 0.061 0.000 0.843 81 E HN 0.555 nan 8.360 nan 0.000 0.530 82 D N 0.237 120.728 120.400 0.152 0.000 2.355 82 D HA -0.006 4.634 4.640 -0.000 0.000 0.218 82 D C 0.933 177.394 176.300 0.267 0.000 1.004 82 D CA -0.015 54.150 54.000 0.274 0.000 0.880 82 D CB 0.176 41.126 40.800 0.250 0.000 0.911 82 D HN 0.194 nan 8.370 nan 0.000 0.528 83 L N 0.532 121.843 121.223 0.147 0.000 2.525 83 L HA 0.317 4.657 4.340 -0.000 0.000 0.278 83 L C 0.712 177.633 176.870 0.085 0.000 1.218 83 L CA 0.523 55.434 54.840 0.117 0.000 0.878 83 L CB 0.103 42.190 42.059 0.046 0.000 1.127 83 L HN 0.232 nan 8.230 nan 0.000 0.492 84 G N 3.178 112.035 108.800 0.094 0.000 2.350 84 G HA2 0.181 4.141 3.960 -0.000 0.000 0.282 84 G HA3 0.181 4.141 3.960 -0.000 0.000 0.282 84 G C -1.857 173.049 174.900 0.011 0.000 1.314 84 G CA -0.447 44.655 45.100 0.004 0.000 0.915 84 G HN 0.520 nan 8.290 nan 0.000 0.499 85 V N 0.750 120.628 119.914 -0.061 0.000 2.417 85 V HA 0.581 4.701 4.120 -0.000 0.000 0.291 85 V C -0.932 175.054 176.094 -0.181 0.000 1.024 85 V CA -0.657 61.601 62.300 -0.070 0.000 0.861 85 V CB 1.011 32.787 31.823 -0.078 0.000 0.985 85 V HN 0.573 nan 8.190 nan 0.000 0.436 86 Y N 4.135 124.404 120.300 -0.051 0.000 2.323 86 Y HA 0.627 5.177 4.550 -0.000 0.000 0.331 86 Y C -0.376 175.559 175.900 0.059 0.000 1.092 86 Y CA -0.444 57.733 58.100 0.128 0.000 1.150 86 Y CB 1.217 39.763 38.460 0.143 0.000 1.200 86 Y HN 0.529 nan 8.280 nan 0.000 0.472 87 Y N 1.504 122.118 120.300 0.525 0.000 2.425 87 Y HA 0.512 5.062 4.550 -0.000 0.000 0.344 87 Y C 0.112 176.269 175.900 0.428 0.000 0.969 87 Y CA -1.468 56.916 58.100 0.474 0.000 1.052 87 Y CB 1.268 39.971 38.460 0.404 0.000 1.215 87 Y HN 0.746 nan 8.280 nan 0.000 0.451 88 c N 1.196 119.971 118.600 0.292 0.000 2.347 88 c HA 0.862 5.432 4.570 -0.000 0.000 0.366 88 c C -0.644 173.369 174.090 -0.129 0.000 1.241 88 c CA -1.164 54.897 56.329 -0.448 0.000 2.360 88 c CB 0.699 42.794 42.510 -0.692 0.000 2.290 88 c HN 0.816 nan 8.230 nan 0.000 0.587 89 F N 1.411 120.912 119.950 -0.749 0.000 2.650 89 F HA 0.562 5.089 4.527 -0.000 0.000 0.310 89 F C -1.380 174.027 175.800 -0.655 0.000 1.112 89 F CA -0.419 57.206 58.000 -0.625 0.000 0.986 89 F CB 1.557 40.209 39.000 -0.581 0.000 1.285 89 F HN 0.861 nan 8.300 nan 0.000 0.440 90 Q N 3.379 122.367 119.800 -1.355 0.000 2.330 90 Q HA 0.667 5.007 4.340 -0.000 0.000 0.269 90 Q C -0.588 174.547 176.000 -1.442 0.000 1.022 90 Q CA -0.593 54.631 55.803 -0.965 0.000 0.796 90 Q CB 1.833 30.333 28.738 -0.396 0.000 1.271 90 Q HN 0.895 nan 8.270 nan 0.000 0.450 91 G N 1.333 109.556 108.800 -0.962 0.000 3.805 91 G HA2 0.178 4.138 3.960 -0.000 0.000 0.290 91 G HA3 0.178 4.138 3.960 -0.000 0.000 0.290 91 G C 0.156 174.658 174.900 -0.663 0.000 1.077 91 G CA -0.182 44.176 45.100 -1.236 0.000 0.852 91 G HN 0.581 nan 8.290 nan 0.000 0.531 92 S N 0.029 115.515 115.700 -0.357 0.000 2.456 92 S HA 0.154 4.624 4.470 -0.000 0.000 0.224 92 S C 0.431 174.800 174.600 -0.386 0.000 1.035 92 S CA 0.264 58.280 58.200 -0.306 0.000 0.940 92 S CB 0.130 63.031 63.200 -0.498 0.000 0.799 92 S HN 0.456 nan 8.310 nan 0.000 0.508 93 H N 0.414 119.570 119.070 0.144 0.000 2.589 93 H HA 0.366 4.922 4.556 -0.000 0.000 0.351 93 H C -0.665 174.779 175.328 0.192 0.000 1.074 93 H CA -0.917 55.219 56.048 0.147 0.000 1.203 93 H CB 0.870 30.673 29.762 0.068 0.000 1.558 93 H HN 0.067 nan 8.280 nan 0.000 0.522 94 I N 5.091 125.782 120.570 0.202 0.000 2.496 94 I HA 0.087 4.257 4.170 -0.000 0.000 0.285 94 I C -1.517 174.610 176.117 0.017 0.000 1.080 94 I CA -1.875 59.414 61.300 -0.018 0.000 1.404 94 I CB 0.352 38.285 38.000 -0.112 0.000 1.403 94 I HN 0.363 nan 8.210 nan 0.000 0.539 95 P HA 0.293 nan 4.420 nan 0.000 0.279 95 P C -0.654 176.674 177.300 0.046 0.000 1.239 95 P CA -0.414 62.640 63.100 -0.076 0.000 0.789 95 P CB 0.520 32.200 31.700 -0.033 0.000 0.933 96 F N 1.075 120.994 119.950 -0.052 0.000 2.545 96 F HA 0.265 4.792 4.527 -0.000 0.000 0.348 96 F C 1.564 177.240 175.800 -0.207 0.000 1.163 96 F CA 0.018 57.885 58.000 -0.222 0.000 1.331 96 F CB -0.366 38.570 39.000 -0.107 0.000 1.138 96 F HN 0.306 nan 8.300 nan 0.000 0.602 97 T N -0.616 113.782 114.554 -0.260 0.000 2.903 97 T HA 0.747 5.097 4.350 -0.000 0.000 0.299 97 T C -1.049 173.493 174.700 -0.264 0.000 1.093 97 T CA -0.860 61.182 62.100 -0.097 0.000 1.002 97 T CB 1.554 70.422 68.868 -0.001 0.000 1.127 97 T HN 0.158 nan 8.240 nan 0.000 0.488 98 F N 0.283 120.297 119.950 0.107 0.000 2.507 98 F HA 0.724 5.251 4.527 -0.000 0.000 0.327 98 F C 1.214 177.116 175.800 0.169 0.000 1.068 98 F CA -0.532 57.573 58.000 0.175 0.000 0.965 98 F CB 1.669 40.778 39.000 0.181 0.000 1.192 98 F HN 1.013 nan 8.300 nan 0.000 0.476 99 G N -0.267 108.784 108.800 0.418 0.000 2.599 99 G HA2 0.341 4.300 3.960 -0.000 0.000 0.264 99 G HA3 0.341 4.300 3.960 -0.000 0.000 0.264 99 G C 0.553 175.704 174.900 0.418 0.000 1.200 99 G CA -0.173 45.130 45.100 0.338 0.000 0.896 99 G HN 0.732 nan 8.290 nan 0.000 0.536 100 S N -1.068 114.809 115.700 0.294 0.000 2.561 100 S HA 0.396 4.866 4.470 -0.000 0.000 0.225 100 S C 1.210 175.921 174.600 0.185 0.000 0.977 100 S CA 0.543 58.902 58.200 0.265 0.000 0.926 100 S CB -0.547 62.756 63.200 0.171 0.000 0.769 100 S HN 2.346 nan 8.310 nan 0.000 0.533 101 G N -0.382 108.432 108.800 0.024 0.000 2.712 101 G HA2 0.050 4.010 3.960 -0.000 0.000 0.686 101 G HA3 0.050 4.010 3.960 -0.000 0.000 0.686 101 G C -0.699 174.121 174.900 -0.133 0.000 1.181 101 G CA -0.570 44.248 45.100 -0.469 0.000 0.762 101 G HN 0.411 nan 8.290 nan 0.000 0.641 102 T N 1.917 116.422 114.554 -0.082 0.000 2.840 102 T HA 0.512 4.862 4.350 -0.000 0.000 0.287 102 T C 0.172 174.918 174.700 0.076 0.000 0.991 102 T CA -0.590 61.539 62.100 0.048 0.000 0.964 102 T CB 1.531 70.467 68.868 0.112 0.000 0.954 102 T HN 0.700 nan 8.240 nan 0.000 0.438 103 K N 4.042 124.481 120.400 0.065 0.000 2.248 103 K HA 0.329 4.649 4.320 -0.000 0.000 0.281 103 K C -0.435 176.243 176.600 0.130 0.000 1.054 103 K CA -0.756 55.590 56.287 0.098 0.000 0.903 103 K CB 0.490 33.034 32.500 0.073 0.000 1.077 103 K HN 0.367 nan 8.250 nan 0.000 0.474 104 L N 5.272 126.615 121.223 0.199 0.000 2.295 104 L HA 0.216 4.555 4.340 -0.000 0.000 0.288 104 L C -0.398 176.557 176.870 0.143 0.000 1.079 104 L CA 0.354 55.297 54.840 0.170 0.000 0.830 104 L CB 0.750 42.981 42.059 0.288 0.000 1.200 104 L HN 0.830 nan 8.230 nan 0.000 0.438 105 E N 5.675 125.949 120.200 0.123 0.000 2.174 105 E HA 0.286 4.636 4.350 -0.000 0.000 0.282 105 E C -0.760 175.921 176.600 0.135 0.000 0.992 105 E CA -0.609 55.884 56.400 0.155 0.000 0.803 105 E CB 1.319 31.134 29.700 0.191 0.000 1.090 105 E HN 0.593 nan 8.360 nan 0.000 0.396 106 I N 4.555 125.195 120.570 0.116 0.000 2.342 106 I HA 0.145 4.315 4.170 -0.000 0.000 0.291 106 I C 0.458 176.607 176.117 0.054 0.000 1.010 106 I CA -0.275 61.057 61.300 0.054 0.000 1.308 106 I CB 0.893 38.889 38.000 -0.007 0.000 1.400 106 I HN 0.213 nan 8.210 nan 0.000 0.488 107 K N 7.220 127.632 120.400 0.019 0.000 2.262 107 K HA 0.377 4.697 4.320 -0.000 0.000 0.282 107 K C -0.339 176.095 176.600 -0.277 0.000 1.066 107 K CA -0.563 55.712 56.287 -0.021 0.000 0.901 107 K CB 1.189 33.754 32.500 0.109 0.000 1.089 107 K HN 0.566 nan 8.250 nan 0.000 0.476 108 R N 1.100 121.141 120.500 -0.766 0.000 3.029 108 R HA 0.648 4.988 4.340 -0.000 0.000 0.239 108 R C -0.839 175.208 176.300 -0.421 0.000 1.351 108 R CA -0.892 54.892 56.100 -0.526 0.000 1.052 108 R CB 0.176 30.178 30.300 -0.496 0.000 1.354 108 R HN 0.381 nan 8.270 nan 0.000 0.499 109 A N 0.911 123.624 122.820 -0.177 0.000 2.462 109 A HA 0.197 4.517 4.320 -0.000 0.000 0.243 109 A C -0.654 177.004 177.584 0.124 0.000 1.076 109 A CA -0.249 51.785 52.037 -0.006 0.000 0.773 109 A CB -0.330 18.677 19.000 0.010 0.000 1.010 109 A HN 0.664 nan 8.150 nan 0.000 0.493 110 D N 0.503 121.049 120.400 0.242 0.000 2.449 110 D HA 0.427 5.067 4.640 -0.000 0.000 0.236 110 D C 0.162 176.641 176.300 0.299 0.000 1.149 110 D CA 1.517 55.740 54.000 0.372 0.000 0.878 110 D CB 0.864 41.819 40.800 0.259 0.000 1.198 110 D HN 0.766 nan 8.370 nan 0.000 0.446 111 A N 0.886 123.937 122.820 0.385 0.000 2.427 111 A HA 0.675 4.995 4.320 -0.000 0.000 0.298 111 A C -0.513 177.251 177.584 0.299 0.000 1.036 111 A CA -0.690 51.517 52.037 0.283 0.000 0.701 111 A CB 1.470 20.613 19.000 0.239 0.000 1.250 111 A HN 0.544 nan 8.150 nan 0.000 0.412 112 A N 3.822 126.765 122.820 0.204 0.000 2.388 112 A HA 0.704 5.024 4.320 -0.000 0.000 0.257 112 A C -2.165 175.470 177.584 0.086 0.000 1.095 112 A CA -1.229 50.890 52.037 0.137 0.000 0.791 112 A CB -0.300 18.765 19.000 0.108 0.000 1.029 112 A HN 0.610 nan 8.150 nan 0.000 0.489 113 P HA 0.192 nan 4.420 nan 0.000 0.275 113 P C -0.527 176.801 177.300 0.047 0.000 1.228 113 P CA 0.017 63.149 63.100 0.054 0.000 0.786 113 P CB 0.720 32.314 31.700 -0.178 0.000 0.927 114 T N 1.881 116.490 114.554 0.092 0.000 2.733 114 T HA 0.307 4.657 4.350 -0.000 0.000 0.294 114 T C 0.142 174.891 174.700 0.081 0.000 0.956 114 T CA -0.292 61.851 62.100 0.073 0.000 0.987 114 T CB 0.241 69.159 68.868 0.083 0.000 0.920 114 T HN 0.097 nan 8.240 nan 0.000 0.470 115 V N 3.464 123.404 119.914 0.042 0.000 2.483 115 V HA 0.628 4.748 4.120 -0.000 0.000 0.295 115 V C 0.092 176.215 176.094 0.049 0.000 1.035 115 V CA -0.659 61.663 62.300 0.036 0.000 0.896 115 V CB 1.810 33.607 31.823 -0.043 0.000 0.986 115 V HN 0.906 nan 8.190 nan 0.000 0.447 116 S N 4.548 120.316 115.700 0.114 0.000 2.547 116 S HA 0.689 5.159 4.470 -0.000 0.000 0.281 116 S C -0.727 173.848 174.600 -0.042 0.000 1.118 116 S CA -0.409 57.818 58.200 0.044 0.000 0.947 116 S CB 1.931 65.295 63.200 0.273 0.000 1.053 116 S HN 0.692 nan 8.310 nan 0.000 0.482 117 I N 2.700 123.069 120.570 -0.335 0.000 2.530 117 I HA 0.700 4.869 4.170 -0.000 0.000 0.297 117 I C -1.909 173.833 176.117 -0.625 0.000 1.011 117 I CA -1.024 60.135 61.300 -0.235 0.000 1.107 117 I CB 1.015 38.982 38.000 -0.055 0.000 1.285 117 I HN 0.558 nan 8.210 nan 0.000 0.436 118 F N 7.092 127.016 119.950 -0.042 0.000 2.556 118 F HA 0.589 5.116 4.527 -0.000 0.000 0.314 118 F C -2.297 173.313 175.800 -0.317 0.000 1.106 118 F CA -1.999 55.917 58.000 -0.139 0.000 0.911 118 F CB 1.657 40.597 39.000 -0.100 0.000 1.190 118 F HN 0.243 nan 8.300 nan 0.000 0.448 119 P HA 0.292 nan 4.420 nan 0.000 0.279 119 P C -2.749 174.298 177.300 -0.422 0.000 1.276 119 P CA -1.780 60.839 63.100 -0.802 0.000 0.801 119 P CB 0.390 31.065 31.700 -1.708 0.000 1.127 120 P HA 0.032 nan 4.420 nan 0.000 0.268 120 P C 0.237 177.399 177.300 -0.230 0.000 1.205 120 P CA 0.291 63.163 63.100 -0.381 0.000 0.771 120 P CB 0.145 31.481 31.700 -0.608 0.000 0.858 121 S N 0.771 116.373 115.700 -0.162 0.000 2.603 121 S HA 0.120 4.590 4.470 -0.000 0.000 0.268 121 S C 1.534 176.089 174.600 -0.075 0.000 1.317 121 S CA 0.009 58.153 58.200 -0.092 0.000 1.012 121 S CB 0.372 63.528 63.200 -0.073 0.000 0.926 121 S HN 0.498 nan 8.310 nan 0.000 0.539 122 S N 1.024 116.703 115.700 -0.036 0.000 2.382 122 S HA -0.169 4.301 4.470 -0.000 0.000 0.228 122 S C 1.357 175.941 174.600 -0.028 0.000 1.027 122 S CA 1.168 59.357 58.200 -0.018 0.000 0.991 122 S CB -0.822 62.379 63.200 0.001 0.000 0.823 122 S HN 0.801 nan 8.310 nan 0.000 0.469 123 E N 1.624 121.804 120.200 -0.033 0.000 2.058 123 E HA -0.166 4.184 4.350 -0.000 0.000 0.194 123 E C 2.272 178.844 176.600 -0.046 0.000 0.997 123 E CA 1.442 57.822 56.400 -0.033 0.000 0.801 123 E CB -0.375 29.305 29.700 -0.033 0.000 0.746 123 E HN 0.723 nan 8.360 nan 0.000 0.450 124 Q N 0.271 120.031 119.800 -0.068 0.000 2.084 124 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 124 Q C 2.140 178.090 176.000 -0.082 0.000 0.978 124 Q CA 1.045 56.797 55.803 -0.085 0.000 0.844 124 Q CB -0.060 28.604 28.738 -0.124 0.000 0.898 124 Q HN 0.306 nan 8.270 nan 0.000 0.426 125 L N -0.120 121.053 121.223 -0.082 0.000 2.083 125 L HA -0.193 4.147 4.340 -0.000 0.000 0.209 125 L C 2.430 179.286 176.870 -0.023 0.000 1.083 125 L CA 1.471 56.278 54.840 -0.055 0.000 0.752 125 L CB -0.540 41.503 42.059 -0.028 0.000 0.899 125 L HN 0.265 nan 8.230 nan 0.000 0.433 126 T N -0.927 113.615 114.554 -0.020 0.000 2.803 126 T HA -0.163 4.187 4.350 -0.000 0.000 0.269 126 T C 1.952 176.643 174.700 -0.014 0.000 1.052 126 T CA 1.628 63.722 62.100 -0.010 0.000 1.136 126 T CB -0.204 68.658 68.868 -0.010 0.000 0.864 126 T HN 0.530 nan 8.240 nan 0.000 0.467 127 S N 0.193 115.878 115.700 -0.024 0.000 2.603 127 S HA 0.324 4.794 4.470 -0.000 0.000 0.220 127 S C 1.738 176.324 174.600 -0.023 0.000 0.967 127 S CA 0.640 58.826 58.200 -0.024 0.000 0.920 127 S CB -0.213 62.968 63.200 -0.032 0.000 0.773 127 S HN 0.721 nan 8.310 nan 0.000 0.529 128 G N -0.435 108.352 108.800 -0.022 0.000 2.141 128 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.231 128 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.231 128 G C 0.278 175.161 174.900 -0.028 0.000 0.984 128 G CA -0.232 44.859 45.100 -0.015 0.000 0.660 128 G HN 1.148 nan 8.290 nan 0.000 0.525 129 G N -1.204 107.561 108.800 -0.058 0.000 2.600 129 G HA2 0.954 4.914 3.960 -0.000 0.000 0.303 129 G HA3 0.954 4.914 3.960 -0.000 0.000 0.303 129 G C -0.484 174.320 174.900 -0.160 0.000 1.253 129 G CA -0.142 44.904 45.100 -0.090 0.000 0.974 129 G HN 1.745 nan 8.290 nan 0.000 0.483 130 A N 0.234 122.918 122.820 -0.227 0.000 2.550 130 A HA 0.671 4.991 4.320 -0.000 0.000 0.282 130 A C -0.464 176.866 177.584 -0.423 0.000 1.071 130 A CA -0.406 51.373 52.037 -0.430 0.000 0.838 130 A CB 0.960 19.584 19.000 -0.628 0.000 1.361 130 A HN 0.773 nan 8.150 nan 0.000 0.408 131 S N 0.807 116.275 115.700 -0.386 0.000 2.451 131 S HA 0.631 5.101 4.470 -0.000 0.000 0.301 131 S C -0.143 174.232 174.600 -0.374 0.000 1.116 131 S CA -0.508 57.486 58.200 -0.343 0.000 1.093 131 S CB 1.559 64.610 63.200 -0.248 0.000 1.017 131 S HN 0.683 nan 8.310 nan 0.000 0.482 132 V N 3.932 123.618 119.914 -0.379 0.000 2.398 132 V HA 0.463 4.582 4.120 -0.000 0.000 0.286 132 V C -0.259 175.777 176.094 -0.097 0.000 1.026 132 V CA -0.614 61.542 62.300 -0.240 0.000 0.868 132 V CB 1.485 33.212 31.823 -0.160 0.000 0.982 132 V HN 0.665 nan 8.190 nan 0.000 0.443 133 V N 3.825 123.748 119.914 0.015 0.000 2.581 133 V HA 0.469 4.589 4.120 -0.000 0.000 0.303 133 V C -0.226 175.922 176.094 0.090 0.000 1.041 133 V CA -0.492 61.794 62.300 -0.024 0.000 0.907 133 V CB 1.857 33.507 31.823 -0.289 0.000 0.994 133 V HN 0.988 nan 8.190 nan 0.000 0.442 134 c N 5.938 124.547 118.600 0.016 0.000 2.364 134 c HA 0.727 5.297 4.570 -0.000 0.000 0.324 134 c C -0.795 173.205 174.090 -0.150 0.000 1.234 134 c CA -0.691 55.625 56.329 -0.022 0.000 1.417 134 c CB -0.294 42.187 42.510 -0.047 0.000 2.101 134 c HN 0.680 nan 8.230 nan 0.000 0.466 135 F N 5.541 125.595 119.950 0.173 0.000 2.421 135 F HA 0.697 5.224 4.527 0.000 0.000 0.337 135 F C -0.011 175.825 175.800 0.060 0.000 1.105 135 F CA -0.840 57.225 58.000 0.109 0.000 1.049 135 F CB 1.359 40.447 39.000 0.146 0.000 1.139 135 F HN 0.284 nan 8.300 nan 0.000 0.479 136 L N 4.558 125.919 121.223 0.229 0.000 2.388 136 L HA 0.424 4.764 4.340 -0.000 0.000 0.267 136 L C -0.678 176.389 176.870 0.329 0.000 0.995 136 L CA -0.332 54.586 54.840 0.130 0.000 0.864 136 L CB 0.645 42.637 42.059 -0.112 0.000 1.216 136 L HN 0.444 nan 8.230 nan 0.000 0.430 137 N N 1.732 120.597 118.700 0.275 0.000 2.417 137 N HA 0.352 5.092 4.740 -0.000 0.000 0.300 137 N C -0.276 175.367 175.510 0.223 0.000 1.102 137 N CA -0.850 52.340 53.050 0.234 0.000 0.886 137 N CB 1.177 39.735 38.487 0.118 0.000 1.203 137 N HN 0.408 nan 8.380 nan 0.000 0.496 138 N N -0.217 118.539 118.700 0.094 0.000 2.667 138 N HA -0.219 4.521 4.740 -0.000 0.000 0.263 138 N C -1.276 174.306 175.510 0.121 0.000 1.038 138 N CA 0.645 53.716 53.050 0.035 0.000 0.749 138 N CB -1.452 37.062 38.487 0.045 0.000 0.892 138 N HN 0.465 nan 8.380 nan 0.000 0.546 139 F N -1.811 118.210 119.950 0.118 0.000 2.594 139 F HA 0.868 5.395 4.527 0.000 0.000 0.335 139 F C -0.332 175.659 175.800 0.318 0.000 1.058 139 F CA -1.478 56.580 58.000 0.097 0.000 0.981 139 F CB 1.329 40.220 39.000 -0.182 0.000 1.289 139 F HN 0.020 nan 8.300 nan 0.000 0.490 140 Y N 1.533 122.112 120.300 0.466 0.000 2.474 140 Y HA 0.440 4.990 4.550 -0.000 0.000 0.326 140 Y C -3.034 173.195 175.900 0.549 0.000 1.160 140 Y CA -2.269 56.112 58.100 0.468 0.000 1.056 140 Y CB 2.199 40.828 38.460 0.282 0.000 1.330 140 Y HN 0.553 nan 8.280 nan 0.000 0.447 141 P HA 0.074 nan 4.420 nan 0.000 0.273 141 P C -0.027 177.240 177.300 -0.056 0.000 1.250 141 P CA -0.081 62.558 63.100 -0.768 0.000 0.793 141 P CB 1.317 32.719 31.700 -0.497 0.000 1.011 142 K N 0.069 120.237 120.400 -0.387 0.000 2.209 142 K HA -0.091 4.229 4.320 -0.000 0.000 0.204 142 K C 0.038 176.760 176.600 0.204 0.000 1.048 142 K CA 0.904 56.996 56.287 -0.324 0.000 0.940 142 K CB -0.277 31.578 32.500 -1.075 0.000 0.729 142 K HN 0.450 nan 8.250 nan 0.000 0.451 143 D N 1.594 122.027 120.400 0.056 0.000 2.389 143 D HA 0.010 4.650 4.640 -0.000 0.000 0.263 143 D C -0.162 176.276 176.300 0.230 0.000 1.255 143 D CA 0.744 54.798 54.000 0.090 0.000 0.914 143 D CB 0.607 41.390 40.800 -0.028 0.000 1.116 143 D HN 0.247 nan 8.370 nan 0.000 0.502 144 I N 1.823 122.560 120.570 0.280 0.000 2.775 144 I HA 0.193 4.363 4.170 -0.000 0.000 0.295 144 I C -1.608 174.600 176.117 0.151 0.000 1.287 144 I CA -0.820 60.579 61.300 0.164 0.000 1.029 144 I CB 2.519 40.450 38.000 -0.114 0.000 1.282 144 I HN 0.073 nan 8.210 nan 0.000 0.426 145 N N 5.257 123.984 118.700 0.045 0.000 2.372 145 N HA 0.613 5.353 4.740 -0.000 0.000 0.285 145 N C -1.872 173.615 175.510 -0.039 0.000 1.008 145 N CA -0.351 52.723 53.050 0.039 0.000 0.880 145 N CB 2.021 40.526 38.487 0.029 0.000 1.239 145 N HN 0.282 nan 8.380 nan 0.000 0.484 146 V N 3.389 123.278 119.914 -0.041 0.000 2.459 146 V HA 0.447 4.567 4.120 -0.000 0.000 0.295 146 V C -0.083 175.963 176.094 -0.079 0.000 1.029 146 V CA -0.755 61.469 62.300 -0.127 0.000 0.874 146 V CB 1.357 33.078 31.823 -0.170 0.000 0.985 146 V HN 0.641 nan 8.190 nan 0.000 0.438 147 K N 3.573 123.884 120.400 -0.149 0.000 2.324 147 K HA 0.468 4.788 4.320 -0.000 0.000 0.253 147 K C -1.775 174.733 176.600 -0.153 0.000 0.932 147 K CA -0.593 55.659 56.287 -0.059 0.000 0.799 147 K CB 1.658 34.137 32.500 -0.036 0.000 1.154 147 K HN 0.612 nan 8.250 nan 0.000 0.425 148 W N 2.860 124.161 121.300 0.003 0.000 2.570 148 W HA 0.420 5.079 4.660 -0.000 0.000 0.337 148 W C -0.270 176.253 176.519 0.006 0.000 1.067 148 W CA -0.431 56.924 57.345 0.016 0.000 1.229 148 W CB 1.587 31.066 29.460 0.032 0.000 1.355 148 W HN 0.331 nan 8.180 nan 0.000 0.555 149 K N 3.152 123.706 120.400 0.257 0.000 2.422 149 K HA 0.622 4.942 4.320 -0.000 0.000 0.251 149 K C -1.208 175.445 176.600 0.088 0.000 0.933 149 K CA -0.860 55.498 56.287 0.117 0.000 0.798 149 K CB 2.356 34.874 32.500 0.029 0.000 1.238 149 K HN 0.316 nan 8.250 nan 0.000 0.428 150 I N 2.484 123.028 120.570 -0.044 0.000 2.410 150 I HA 0.124 4.294 4.170 -0.000 0.000 0.286 150 I C -0.597 175.378 176.117 -0.237 0.000 1.009 150 I CA -0.464 60.691 61.300 -0.242 0.000 1.111 150 I CB 1.677 39.483 38.000 -0.325 0.000 1.262 150 I HN 0.682 nan 8.210 nan 0.000 0.443 151 D N 5.448 125.706 120.400 -0.237 0.000 2.737 151 D HA -0.209 4.431 4.640 -0.000 0.000 0.233 151 D C 1.162 177.415 176.300 -0.079 0.000 1.155 151 D CA 1.683 55.607 54.000 -0.127 0.000 0.667 151 D CB -0.795 39.977 40.800 -0.047 0.000 1.060 151 D HN 1.158 nan 8.370 nan 0.000 0.427 152 G N -1.587 107.170 108.800 -0.072 0.000 2.225 152 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.254 152 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.254 152 G C 0.414 175.294 174.900 -0.033 0.000 0.988 152 G CA 0.459 45.533 45.100 -0.044 0.000 0.625 152 G HN 0.553 nan 8.290 nan 0.000 0.527 153 S N 0.729 116.403 115.700 -0.044 0.000 2.480 153 S HA 0.492 4.962 4.470 -0.000 0.000 0.286 153 S C 0.151 174.745 174.600 -0.011 0.000 1.180 153 S CA -0.427 57.755 58.200 -0.030 0.000 1.075 153 S CB 1.901 65.075 63.200 -0.043 0.000 0.996 153 S HN 0.509 nan 8.310 nan 0.000 0.487 154 E N 1.711 121.916 120.200 0.008 0.000 2.452 154 E HA 0.064 4.414 4.350 -0.000 0.000 0.261 154 E C -0.045 176.581 176.600 0.044 0.000 0.987 154 E CA -0.046 56.376 56.400 0.037 0.000 0.926 154 E CB 0.462 30.182 29.700 0.033 0.000 0.934 154 E HN 0.375 nan 8.360 nan 0.000 0.452 155 R N 2.575 123.129 120.500 0.090 0.000 2.513 155 R HA 0.122 4.462 4.340 -0.000 0.000 0.301 155 R C 0.132 176.488 176.300 0.095 0.000 0.968 155 R CA -0.140 56.004 56.100 0.073 0.000 0.872 155 R CB 0.989 31.335 30.300 0.076 0.000 1.177 155 R HN 0.665 nan 8.270 nan 0.000 0.444 156 Q N 1.615 121.448 119.800 0.055 0.000 2.422 156 Q HA 0.272 4.612 4.340 -0.000 0.000 0.255 156 Q C -0.299 175.716 176.000 0.025 0.000 0.864 156 Q CA -0.422 55.416 55.803 0.058 0.000 0.968 156 Q CB 0.244 29.015 28.738 0.056 0.000 1.130 156 Q HN 0.371 nan 8.270 nan 0.000 0.556 157 N N 1.429 120.134 118.700 0.007 0.000 2.518 157 N HA 0.252 4.992 4.740 -0.000 0.000 0.266 157 N C 0.722 176.206 175.510 -0.043 0.000 1.196 157 N CA 1.456 54.501 53.050 -0.009 0.000 0.947 157 N CB 1.164 39.648 38.487 -0.005 0.000 1.098 157 N HN 0.503 nan 8.380 nan 0.000 0.450 158 G N -0.277 108.492 108.800 -0.052 0.000 2.141 158 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.242 158 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.242 158 G C -0.339 174.471 174.900 -0.151 0.000 0.982 158 G CA -0.041 45.002 45.100 -0.095 0.000 0.662 158 G HN 0.456 nan 8.290 nan 0.000 0.527 159 V N 1.094 120.942 119.914 -0.110 0.000 2.427 159 V HA 0.725 4.845 4.120 -0.000 0.000 0.286 159 V C 0.416 176.493 176.094 -0.029 0.000 1.034 159 V CA -0.543 61.688 62.300 -0.115 0.000 0.893 159 V CB 1.817 33.628 31.823 -0.020 0.000 0.982 159 V HN 0.490 nan 8.190 nan 0.000 0.452 160 L N 5.661 126.866 121.223 -0.030 0.000 2.372 160 L HA 0.656 4.996 4.340 -0.000 0.000 0.274 160 L C -0.722 176.178 176.870 0.049 0.000 0.988 160 L CA -0.303 54.547 54.840 0.017 0.000 0.833 160 L CB 1.465 43.519 42.059 -0.009 0.000 1.236 160 L HN 0.566 nan 8.230 nan 0.000 0.410 161 N N 2.652 121.410 118.700 0.097 0.000 2.417 161 N HA 0.543 5.283 4.740 -0.000 0.000 0.300 161 N C -1.327 174.268 175.510 0.142 0.000 1.102 161 N CA -0.437 52.663 53.050 0.084 0.000 0.886 161 N CB 2.148 40.718 38.487 0.139 0.000 1.203 161 N HN 0.528 nan 8.380 nan 0.000 0.496 162 S N 0.425 116.151 115.700 0.043 0.000 2.536 162 S HA 0.702 5.172 4.470 -0.000 0.000 0.271 162 S C -2.043 172.641 174.600 0.139 0.000 1.134 162 S CA -0.693 57.633 58.200 0.211 0.000 0.897 162 S CB 0.475 63.769 63.200 0.156 0.000 1.094 162 S HN 0.436 nan 8.310 nan 0.000 0.473 163 W N 1.912 123.292 121.300 0.133 0.000 2.844 163 W HA 0.552 5.212 4.660 -0.000 0.000 0.340 163 W C 0.358 176.958 176.519 0.134 0.000 1.093 163 W CA -0.700 56.740 57.345 0.159 0.000 1.212 163 W CB 0.821 30.378 29.460 0.161 0.000 1.422 163 W HN 0.702 nan 8.180 nan 0.000 0.515 164 T N -1.552 113.208 114.554 0.344 0.000 2.874 164 T HA 0.334 4.684 4.350 -0.000 0.000 0.281 164 T C -0.022 174.813 174.700 0.226 0.000 0.994 164 T CA -0.806 61.421 62.100 0.212 0.000 1.015 164 T CB 1.136 70.075 68.868 0.118 0.000 1.028 164 T HN 0.278 nan 8.240 nan 0.000 0.523 165 D N 0.781 121.263 120.400 0.136 0.000 2.360 165 D HA 0.084 4.724 4.640 -0.000 0.000 0.242 165 D C 0.452 176.753 176.300 0.002 0.000 1.184 165 D CA -0.172 53.895 54.000 0.112 0.000 0.930 165 D CB 0.608 41.448 40.800 0.067 0.000 1.161 165 D HN 0.684 nan 8.370 nan 0.000 0.447 166 Q N 0.815 120.547 119.800 -0.112 0.000 2.333 166 Q HA -0.085 4.255 4.340 -0.000 0.000 0.299 166 Q C -0.656 175.202 176.000 -0.237 0.000 1.067 166 Q CA 0.095 55.625 55.803 -0.454 0.000 0.943 166 Q CB 0.520 28.970 28.738 -0.479 0.000 1.233 166 Q HN 0.291 nan 8.270 nan 0.000 0.401 167 D N 0.915 121.163 120.400 -0.252 0.000 2.383 167 D HA 0.005 4.645 4.640 -0.000 0.000 0.252 167 D C 0.776 177.014 176.300 -0.104 0.000 1.166 167 D CA 0.419 54.336 54.000 -0.138 0.000 0.879 167 D CB 0.887 41.614 40.800 -0.122 0.000 1.164 167 D HN 0.581 nan 8.370 nan 0.000 0.462 168 S N 3.516 119.178 115.700 -0.063 0.000 2.474 168 S HA -0.133 4.337 4.470 -0.000 0.000 0.235 168 S C 1.356 175.936 174.600 -0.035 0.000 0.997 168 S CA 0.523 58.700 58.200 -0.038 0.000 0.949 168 S CB -0.033 63.155 63.200 -0.020 0.000 0.766 168 S HN 0.387 nan 8.310 nan 0.000 0.517 169 K N 2.084 122.459 120.400 -0.043 0.000 2.108 169 K HA 0.092 4.412 4.320 -0.000 0.000 0.204 169 K C 1.307 177.881 176.600 -0.044 0.000 1.036 169 K CA 1.422 57.688 56.287 -0.035 0.000 0.965 169 K CB -0.828 31.654 32.500 -0.030 0.000 0.804 169 K HN 0.642 nan 8.250 nan 0.000 0.454 170 D N -0.269 120.097 120.400 -0.056 0.000 2.369 170 D HA 0.080 4.720 4.640 -0.000 0.000 0.211 170 D C -0.303 175.943 176.300 -0.090 0.000 1.077 170 D CA -0.032 53.932 54.000 -0.060 0.000 0.842 170 D CB 0.318 41.093 40.800 -0.042 0.000 0.947 170 D HN -0.044 nan 8.370 nan 0.000 0.509 171 S N -0.911 114.718 115.700 -0.117 0.000 3.445 171 S HA -0.197 4.273 4.470 -0.000 0.000 0.319 171 S C 0.637 175.117 174.600 -0.200 0.000 1.209 171 S CA 1.110 59.210 58.200 -0.167 0.000 0.934 171 S CB -2.697 60.406 63.200 -0.162 0.000 0.999 171 S HN 0.844 nan 8.310 nan 0.000 0.582 172 T N -1.506 112.937 114.554 -0.185 0.000 2.897 172 T HA 0.750 5.100 4.350 -0.000 0.000 0.278 172 T C -0.226 174.221 174.700 -0.423 0.000 0.981 172 T CA -0.636 61.376 62.100 -0.147 0.000 0.973 172 T CB 0.928 69.761 68.868 -0.059 0.000 1.092 172 T HN 0.170 nan 8.240 nan 0.000 0.543 173 Y N -0.862 119.248 120.300 -0.317 0.000 2.587 173 Y HA 0.683 5.233 4.550 -0.000 0.000 0.337 173 Y C 0.513 175.988 175.900 -0.708 0.000 1.065 173 Y CA -0.845 56.987 58.100 -0.446 0.000 1.126 173 Y CB 2.540 40.699 38.460 -0.502 0.000 1.279 173 Y HN 0.773 nan 8.280 nan 0.000 0.489 174 S N 1.954 117.579 115.700 -0.125 0.000 2.595 174 S HA 0.712 5.182 4.470 -0.000 0.000 0.281 174 S C -1.414 173.331 174.600 0.240 0.000 1.117 174 S CA -0.901 57.340 58.200 0.067 0.000 0.873 174 S CB 2.036 65.276 63.200 0.067 0.000 1.108 174 S HN 0.641 nan 8.310 nan 0.000 0.477 175 M N 1.862 121.618 119.600 0.260 0.000 2.484 175 M HA 0.598 5.078 4.480 -0.000 0.000 0.289 175 M C -1.613 174.702 176.300 0.026 0.000 1.206 175 M CA -0.313 54.954 55.300 -0.055 0.000 0.892 175 M CB 2.111 34.435 32.600 -0.459 0.000 1.712 175 M HN 0.617 nan 8.290 nan 0.000 0.462 176 S N 1.914 117.597 115.700 -0.027 0.000 2.502 176 S HA 0.687 5.157 4.470 -0.000 0.000 0.304 176 S C -1.411 173.150 174.600 -0.065 0.000 1.097 176 S CA -0.432 57.794 58.200 0.043 0.000 1.045 176 S CB 1.648 64.936 63.200 0.147 0.000 1.019 176 S HN 0.703 nan 8.310 nan 0.000 0.481 177 S N 3.297 118.980 115.700 -0.028 0.000 2.605 177 S HA 0.669 5.139 4.470 -0.000 0.000 0.308 177 S C -1.035 173.676 174.600 0.186 0.000 1.113 177 S CA -0.382 57.885 58.200 0.111 0.000 1.049 177 S CB 1.128 64.458 63.200 0.215 0.000 1.001 177 S HN 0.724 nan 8.310 nan 0.000 0.480 178 T N 5.500 120.077 114.554 0.039 0.000 2.812 178 T HA 0.424 4.774 4.350 -0.000 0.000 0.282 178 T C -0.940 173.547 174.700 -0.355 0.000 0.990 178 T CA -0.504 61.520 62.100 -0.128 0.000 0.960 178 T CB 1.075 69.861 68.868 -0.136 0.000 0.948 178 T HN 0.620 nan 8.240 nan 0.000 0.438 179 L N 3.878 124.668 121.223 -0.722 0.000 2.280 179 L HA 0.501 4.841 4.340 -0.000 0.000 0.287 179 L C -0.637 175.929 176.870 -0.508 0.000 1.023 179 L CA -0.306 54.013 54.840 -0.869 0.000 0.819 179 L CB 0.934 42.011 42.059 -1.636 0.000 1.212 179 L HN 0.636 nan 8.230 nan 0.000 0.420 180 T N 6.290 120.647 114.554 -0.328 0.000 2.772 180 T HA 0.545 4.895 4.350 -0.000 0.000 0.288 180 T C 0.027 174.627 174.700 -0.167 0.000 0.994 180 T CA -0.276 61.681 62.100 -0.237 0.000 0.951 180 T CB 1.253 70.016 68.868 -0.175 0.000 0.933 180 T HN 0.416 nan 8.240 nan 0.000 0.447 181 L N 2.055 123.190 121.223 -0.146 0.000 2.271 181 L HA 0.677 5.016 4.340 -0.000 0.000 0.265 181 L C 1.051 177.896 176.870 -0.041 0.000 1.013 181 L CA -1.295 53.514 54.840 -0.051 0.000 0.820 181 L CB 1.499 43.580 42.059 0.037 0.000 1.352 181 L HN 0.596 nan 8.230 nan 0.000 0.443 182 T N -3.326 111.235 114.554 0.012 0.000 2.882 182 T HA 0.160 4.510 4.350 -0.000 0.000 0.287 182 T C 0.768 175.502 174.700 0.056 0.000 1.014 182 T CA -0.640 61.469 62.100 0.014 0.000 1.049 182 T CB 1.506 70.391 68.868 0.029 0.000 1.001 182 T HN 0.684 nan 8.240 nan 0.000 0.525 183 K N 0.376 120.803 120.400 0.044 0.000 2.063 183 K HA -0.234 4.086 4.320 -0.000 0.000 0.208 183 K C 1.789 178.481 176.600 0.153 0.000 1.048 183 K CA 1.921 58.271 56.287 0.105 0.000 0.928 183 K CB -0.420 32.117 32.500 0.062 0.000 0.713 183 K HN 0.734 nan 8.250 nan 0.000 0.442 184 D N 0.795 121.252 120.400 0.095 0.000 2.106 184 D HA -0.204 4.436 4.640 -0.000 0.000 0.191 184 D C 1.579 177.941 176.300 0.103 0.000 0.997 184 D CA 1.688 55.736 54.000 0.079 0.000 0.834 184 D CB -0.023 40.809 40.800 0.053 0.000 0.956 184 D HN 0.383 nan 8.370 nan 0.000 0.448 185 E N -1.351 118.929 120.200 0.134 0.000 2.107 185 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 185 E C 2.102 178.881 176.600 0.299 0.000 0.982 185 E CA 0.556 57.070 56.400 0.191 0.000 0.809 185 E CB -0.326 29.484 29.700 0.183 0.000 0.756 185 E HN 0.445 nan 8.360 nan 0.000 0.459 186 Y N 2.281 122.672 120.300 0.152 0.000 2.207 186 Y HA -0.193 4.357 4.550 -0.000 0.000 0.287 186 Y C 1.609 177.646 175.900 0.229 0.000 1.156 186 Y CA 1.593 59.809 58.100 0.193 0.000 1.182 186 Y CB 0.040 38.505 38.460 0.008 0.000 0.979 186 Y HN -0.041 nan 8.280 nan 0.000 0.521 187 E N -0.237 120.005 120.200 0.069 0.000 2.511 187 E HA -0.054 4.295 4.350 -0.000 0.000 0.196 187 E C 1.600 178.145 176.600 -0.093 0.000 1.066 187 E CA 0.149 56.511 56.400 -0.063 0.000 0.871 187 E CB 0.025 29.747 29.700 0.037 0.000 0.863 187 E HN 0.530 nan 8.360 nan 0.000 0.520 188 R N -0.032 120.404 120.500 -0.106 0.000 2.334 188 R HA 0.132 4.472 4.340 -0.000 0.000 0.216 188 R C 0.377 176.313 176.300 -0.607 0.000 0.905 188 R CA 0.190 56.111 56.100 -0.298 0.000 1.064 188 R CB 0.445 30.565 30.300 -0.300 0.000 1.046 188 R HN 0.121 nan 8.270 nan 0.000 0.508 189 H N -1.085 117.963 119.070 -0.036 0.000 2.855 189 H HA 0.331 4.886 4.556 -0.000 0.000 0.363 189 H C 0.228 175.471 175.328 -0.143 0.000 1.185 189 H CA -0.779 55.209 56.048 -0.101 0.000 1.174 189 H CB 1.720 31.398 29.762 -0.142 0.000 1.857 189 H HN -0.095 nan 8.280 nan 0.000 0.565 190 N N -0.227 118.423 118.700 -0.084 0.000 2.591 190 N HA -0.043 4.697 4.740 -0.000 0.000 0.200 190 N C 0.306 175.720 175.510 -0.160 0.000 1.040 190 N CA 0.291 53.277 53.050 -0.108 0.000 0.911 190 N CB 0.514 38.944 38.487 -0.094 0.000 1.259 190 N HN 0.250 nan 8.380 nan 0.000 0.438 191 S N 0.088 115.626 115.700 -0.270 0.000 2.451 191 S HA 0.499 4.968 4.470 -0.000 0.000 0.301 191 S C -1.570 172.786 174.600 -0.406 0.000 1.116 191 S CA -0.487 57.580 58.200 -0.222 0.000 1.093 191 S CB 0.162 63.283 63.200 -0.131 0.000 1.017 191 S HN 0.102 nan 8.310 nan 0.000 0.482 192 Y N 2.426 122.830 120.300 0.175 0.000 2.331 192 Y HA 0.438 4.988 4.550 0.000 0.000 0.334 192 Y C 0.531 176.590 175.900 0.265 0.000 0.960 192 Y CA -0.601 57.678 58.100 0.298 0.000 1.130 192 Y CB 2.169 40.901 38.460 0.453 0.000 1.164 192 Y HN 0.483 nan 8.280 nan 0.000 0.458 193 T N 2.436 117.167 114.554 0.295 0.000 2.876 193 T HA 0.333 4.683 4.350 -0.000 0.000 0.289 193 T C -1.276 173.295 174.700 -0.216 0.000 1.014 193 T CA -0.591 61.545 62.100 0.060 0.000 0.986 193 T CB 1.335 70.197 68.868 -0.010 0.000 1.021 193 T HN 0.717 nan 8.240 nan 0.000 0.458 194 c N 4.871 123.175 118.600 -0.494 0.000 2.281 194 c HA 0.668 5.238 4.570 -0.000 0.000 0.323 194 c C -0.249 173.551 174.090 -0.484 0.000 1.270 194 c CA -0.497 55.271 56.329 -0.935 0.000 1.559 194 c CB -1.205 40.748 42.510 -0.929 0.000 2.239 194 c HN 1.009 nan 8.230 nan 0.000 0.488 195 E N 4.871 124.827 120.200 -0.406 0.000 2.234 195 E HA 0.720 5.070 4.350 -0.000 0.000 0.266 195 E C -1.040 175.430 176.600 -0.217 0.000 0.877 195 E CA -0.640 55.614 56.400 -0.242 0.000 0.758 195 E CB 1.822 31.429 29.700 -0.155 0.000 1.170 195 E HN 0.736 nan 8.360 nan 0.000 0.415 196 A N 2.884 125.595 122.820 -0.182 0.000 2.318 196 A HA 0.528 4.848 4.320 -0.000 0.000 0.324 196 A C -0.432 177.095 177.584 -0.095 0.000 1.170 196 A CA -0.696 51.242 52.037 -0.164 0.000 0.810 196 A CB 1.490 20.358 19.000 -0.221 0.000 1.198 196 A HN 0.589 nan 8.150 nan 0.000 0.484 197 T N 3.245 117.761 114.554 -0.063 0.000 2.749 197 T HA 0.492 4.842 4.350 -0.000 0.000 0.287 197 T C -0.561 174.159 174.700 0.034 0.000 0.970 197 T CA 0.094 62.183 62.100 -0.019 0.000 0.980 197 T CB -0.006 68.850 68.868 -0.019 0.000 0.924 197 T HN 0.682 nan 8.240 nan 0.000 0.456 198 H N 2.093 121.116 119.070 -0.079 0.000 2.930 198 H HA 0.230 4.786 4.556 -0.000 0.000 0.371 198 H C 0.709 176.021 175.328 -0.026 0.000 1.169 198 H CA -0.776 55.231 56.048 -0.069 0.000 1.157 198 H CB 1.797 31.495 29.762 -0.105 0.000 1.789 198 H HN 0.630 nan 8.280 nan 0.000 0.547 199 K N 0.497 120.613 120.400 -0.473 0.000 2.360 199 K HA -0.088 4.232 4.320 -0.000 0.000 0.201 199 K C 1.084 177.623 176.600 -0.102 0.000 1.046 199 K CA 1.839 57.980 56.287 -0.243 0.000 0.945 199 K CB -0.140 32.211 32.500 -0.249 0.000 0.750 199 K HN 0.458 nan 8.250 nan 0.000 0.464 200 T N -2.221 112.326 114.554 -0.012 0.000 3.113 200 T HA -0.000 4.349 4.350 -0.000 0.000 0.263 200 T C 0.684 175.438 174.700 0.089 0.000 1.143 200 T CA 0.068 62.241 62.100 0.122 0.000 1.090 200 T CB 0.137 69.181 68.868 0.293 0.000 0.922 200 T HN 0.134 nan 8.240 nan 0.000 0.521 201 S N -0.682 115.055 115.700 0.062 0.000 2.614 201 S HA 0.428 4.898 4.470 -0.000 0.000 0.288 201 S C 0.922 175.530 174.600 0.013 0.000 1.137 201 S CA -0.598 57.625 58.200 0.038 0.000 0.992 201 S CB 1.719 64.942 63.200 0.039 0.000 1.026 201 S HN 0.165 nan 8.310 nan 0.000 0.486 202 T N 2.881 117.440 114.554 0.008 0.000 2.720 202 T HA 0.019 4.369 4.350 -0.000 0.000 0.268 202 T C 0.616 175.314 174.700 -0.004 0.000 1.037 202 T CA 1.402 63.502 62.100 -0.001 0.000 1.144 202 T CB -0.031 68.838 68.868 0.000 0.000 0.864 202 T HN 0.537 nan 8.240 nan 0.000 0.444 203 S N 0.857 116.555 115.700 -0.004 0.000 2.607 203 S HA 0.498 4.968 4.470 -0.000 0.000 0.303 203 S C -2.615 171.976 174.600 -0.014 0.000 1.086 203 S CA -1.291 56.903 58.200 -0.010 0.000 0.995 203 S CB 1.784 64.977 63.200 -0.011 0.000 1.084 203 S HN 0.183 nan 8.310 nan 0.000 0.507 204 P HA 0.105 nan 4.420 nan 0.000 0.265 204 P C -0.894 176.380 177.300 -0.044 0.000 1.187 204 P CA 0.143 63.220 63.100 -0.038 0.000 0.766 204 P CB 0.244 31.913 31.700 -0.050 0.000 0.820 205 I N 2.549 123.085 120.570 -0.058 0.000 2.371 205 I HA 0.152 4.322 4.170 -0.000 0.000 0.290 205 I C 0.249 176.312 176.117 -0.089 0.000 1.028 205 I CA -0.621 60.642 61.300 -0.062 0.000 1.345 205 I CB 1.114 39.074 38.000 -0.067 0.000 1.407 205 I HN 0.026 nan 8.210 nan 0.000 0.501 206 V N 7.306 127.174 119.914 -0.077 0.000 2.448 206 V HA 0.469 4.589 4.120 -0.000 0.000 0.295 206 V C -0.076 175.969 176.094 -0.083 0.000 1.025 206 V CA -0.781 61.464 62.300 -0.091 0.000 0.859 206 V CB 1.725 33.507 31.823 -0.069 0.000 0.988 206 V HN 0.556 nan 8.190 nan 0.000 0.431 207 K N 2.934 123.270 120.400 -0.107 0.000 2.378 207 K HA 0.773 5.093 4.320 -0.000 0.000 0.252 207 K C -0.566 176.002 176.600 -0.053 0.000 0.931 207 K CA -0.355 55.885 56.287 -0.078 0.000 0.794 207 K CB 2.377 34.821 32.500 -0.093 0.000 1.181 207 K HN 0.893 nan 8.250 nan 0.000 0.425 208 S N 1.042 116.744 115.700 0.003 0.000 2.588 208 S HA 0.736 5.206 4.470 -0.000 0.000 0.275 208 S C -1.258 173.435 174.600 0.155 0.000 1.130 208 S CA -0.866 57.379 58.200 0.074 0.000 0.855 208 S CB 1.537 64.755 63.200 0.030 0.000 1.116 208 S HN 0.436 nan 8.310 nan 0.000 0.472 209 F N 1.693 121.716 119.950 0.120 0.000 2.547 209 F HA 0.671 5.198 4.527 -0.000 0.000 0.316 209 F C -0.872 175.050 175.800 0.204 0.000 1.121 209 F CA -0.690 57.395 58.000 0.142 0.000 0.911 209 F CB 1.715 40.820 39.000 0.175 0.000 1.179 209 F HN 0.849 nan 8.300 nan 0.000 0.443 210 N N 4.479 122.658 118.700 -0.869 0.000 2.372 210 N HA 0.424 5.164 4.740 -0.000 0.000 0.291 210 N C -0.395 174.607 175.510 -0.848 0.000 1.024 210 N CA -0.641 52.062 53.050 -0.578 0.000 0.873 210 N CB 1.324 39.619 38.487 -0.321 0.000 1.206 210 N HN 0.641 nan 8.380 nan 0.000 0.486 211 R N 0.000 120.307 120.500 -0.321 0.000 2.786 211 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 211 R CA 0.000 56.055 56.100 -0.075 0.000 0.921 211 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535