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 1w7u_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKGEELFTGV VPILVELDGD VNGHKFSVSG EGEGDATYGK LTLKFICTTG DATA SEQUENCE KLPVPWPTLV TTFXXXVQCF SRYPDHMKRH DFFKSAMPEG YVQERTIFFK DATA SEQUENCE DDGNYKTRAE VKFEGDTLVN RIELKGIDFK EDGNILGHKL EYNYNSHNVY DATA SEQUENCE IMADKQKNGI KVNFKIRHNI EDGSVQLADH YQQNTPIGDG PVLLPDNHYL DATA SEQUENCE STQSALSKDP NEKRDHMVLL EFVTAAGITH 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.580 174.600 -0.034 0.000 1.055 2 S CA 0.000 58.166 58.200 -0.057 0.000 1.107 2 S CB 0.000 63.154 63.200 -0.076 0.000 0.593 3 K N 0.477 120.858 120.400 -0.032 0.000 2.103 3 K HA 0.034 4.354 4.320 0.000 0.000 0.204 3 K C 2.181 178.771 176.600 -0.016 0.000 1.052 3 K CA 1.334 57.605 56.287 -0.028 0.000 0.945 3 K CB -0.862 31.617 32.500 -0.035 0.000 0.722 3 K HN 0.775 nan 8.250 nan 0.000 0.443 4 G N 1.970 110.771 108.800 0.002 0.000 2.450 4 G HA2 -0.315 3.645 3.960 0.000 0.000 0.220 4 G HA3 -0.315 3.645 3.960 0.000 0.000 0.220 4 G C 1.359 176.366 174.900 0.178 0.000 1.130 4 G CA 0.849 45.991 45.100 0.070 0.000 0.760 4 G HN 0.440 nan 8.290 nan 0.000 0.557 5 E N 0.258 120.522 120.200 0.107 0.000 2.130 5 E HA -0.197 4.154 4.350 0.000 0.000 0.196 5 E C 2.109 178.810 176.600 0.168 0.000 0.998 5 E CA 1.146 57.626 56.400 0.133 0.000 0.806 5 E CB -0.039 29.675 29.700 0.022 0.000 0.738 5 E HN 0.375 nan 8.360 nan 0.000 0.459 6 E N 0.235 120.476 120.200 0.069 0.000 2.268 6 E HA -0.123 4.227 4.350 0.000 0.000 0.195 6 E C 2.088 178.676 176.600 -0.020 0.000 0.995 6 E CA 0.468 56.882 56.400 0.022 0.000 0.836 6 E CB -0.049 29.640 29.700 -0.019 0.000 0.763 6 E HN 0.452 nan 8.360 nan 0.000 0.491 7 L N -0.632 120.540 121.223 -0.085 0.000 2.551 7 L HA -0.026 4.314 4.340 0.000 0.000 0.228 7 L C 1.144 177.794 176.870 -0.367 0.000 1.153 7 L CA 0.526 55.163 54.840 -0.338 0.000 0.851 7 L CB -0.214 41.439 42.059 -0.677 0.000 0.959 7 L HN 0.007 nan 8.230 nan 0.000 0.451 8 F N -1.479 118.501 119.950 0.050 0.000 2.688 8 F HA 0.058 4.585 4.527 0.000 0.000 0.310 8 F C 2.213 178.070 175.800 0.095 0.000 1.098 8 F CA 0.126 58.187 58.000 0.101 0.000 1.228 8 F CB -0.151 38.876 39.000 0.045 0.000 1.042 8 F HN -0.013 nan 8.300 nan 0.000 0.557 9 T N -2.548 112.108 114.554 0.170 0.000 2.995 9 T HA 0.192 4.543 4.350 0.000 0.000 0.269 9 T C 1.251 176.024 174.700 0.122 0.000 1.091 9 T CA 0.866 63.038 62.100 0.120 0.000 1.128 9 T CB -0.247 68.660 68.868 0.066 0.000 0.891 9 T HN 0.201 nan 8.240 nan 0.000 0.492 10 G N 0.405 109.284 108.800 0.132 0.000 3.075 10 G HA2 0.565 4.525 3.960 0.000 0.000 0.253 10 G HA3 0.565 4.525 3.960 0.000 0.000 0.253 10 G C -1.086 173.921 174.900 0.178 0.000 1.353 10 G CA -0.796 44.385 45.100 0.135 0.000 1.051 10 G HN 0.204 nan 8.290 nan 0.000 0.553 11 V N 0.200 120.198 119.914 0.141 0.000 2.508 11 V HA 0.364 4.484 4.120 0.000 0.000 0.281 11 V C -0.088 176.082 176.094 0.126 0.000 1.041 11 V CA -0.214 62.163 62.300 0.128 0.000 1.016 11 V CB 1.003 32.868 31.823 0.071 0.000 0.984 11 V HN 0.366 nan 8.190 nan 0.000 0.478 12 V N 7.657 127.671 119.914 0.167 0.000 2.487 12 V HA 0.393 4.513 4.120 0.000 0.000 0.298 12 V C -2.374 173.774 176.094 0.089 0.000 1.028 12 V CA -2.055 60.360 62.300 0.191 0.000 0.860 12 V CB 2.033 34.090 31.823 0.390 0.000 0.991 12 V HN 0.731 nan 8.190 nan 0.000 0.427 13 P HA 0.383 nan 4.420 nan 0.000 0.271 13 P C -0.798 176.494 177.300 -0.012 0.000 1.218 13 P CA 0.064 63.161 63.100 -0.005 0.000 0.780 13 P CB 0.653 32.355 31.700 0.004 0.000 0.901 14 I N 2.563 123.092 120.570 -0.068 0.000 2.608 14 I HA 0.382 4.552 4.170 0.000 0.000 0.295 14 I C -0.602 175.473 176.117 -0.069 0.000 1.049 14 I CA -0.843 60.421 61.300 -0.059 0.000 1.063 14 I CB 1.678 39.612 38.000 -0.109 0.000 1.248 14 I HN 0.007 nan 8.210 nan 0.000 0.424 15 L N 6.138 127.338 121.223 -0.037 0.000 2.362 15 L HA 0.661 5.001 4.340 0.000 0.000 0.271 15 L C -0.632 176.247 176.870 0.014 0.000 1.002 15 L CA -0.815 54.006 54.840 -0.031 0.000 0.818 15 L CB 2.112 44.160 42.059 -0.019 0.000 1.298 15 L HN 0.242 nan 8.230 nan 0.000 0.420 16 V N 2.498 122.431 119.914 0.030 0.000 2.588 16 V HA 0.577 4.697 4.120 0.000 0.000 0.304 16 V C -0.571 175.595 176.094 0.120 0.000 1.042 16 V CA -0.736 61.639 62.300 0.124 0.000 0.877 16 V CB 2.596 34.573 31.823 0.257 0.000 0.996 16 V HN 0.652 nan 8.190 nan 0.000 0.425 17 E N 4.490 124.772 120.200 0.137 0.000 2.263 17 E HA 0.513 4.863 4.350 0.000 0.000 0.268 17 E C -1.678 175.010 176.600 0.147 0.000 0.884 17 E CA -0.635 55.838 56.400 0.122 0.000 0.766 17 E CB 2.955 32.699 29.700 0.073 0.000 1.196 17 E HN 0.433 nan 8.360 nan 0.000 0.416 18 L N 3.001 124.324 121.223 0.166 0.000 2.381 18 L HA 0.538 4.878 4.340 0.000 0.000 0.274 18 L C -1.221 175.653 176.870 0.008 0.000 0.988 18 L CA -0.468 54.454 54.840 0.136 0.000 0.824 18 L CB 1.754 44.002 42.059 0.314 0.000 1.263 18 L HN 0.395 nan 8.230 nan 0.000 0.410 19 D N 3.295 123.643 120.400 -0.087 0.000 2.414 19 D HA 0.656 5.296 4.640 0.000 0.000 0.232 19 D C -0.286 175.793 176.300 -0.368 0.000 1.070 19 D CA 0.030 53.915 54.000 -0.191 0.000 0.839 19 D CB 1.769 42.503 40.800 -0.109 0.000 1.079 19 D HN 0.796 nan 8.370 nan 0.000 0.521 20 G N 2.043 110.390 108.800 -0.755 0.000 2.453 20 G HA2 0.497 4.457 3.960 0.000 0.000 0.323 20 G HA3 0.497 4.457 3.960 0.000 0.000 0.323 20 G C -1.299 173.110 174.900 -0.818 0.000 1.198 20 G CA -0.607 43.818 45.100 -1.125 0.000 0.959 20 G HN 0.412 nan 8.290 nan 0.000 0.482 21 D N 0.825 120.990 120.400 -0.391 0.000 2.478 21 D HA 0.335 4.975 4.640 0.000 0.000 0.240 21 D C -1.255 175.073 176.300 0.046 0.000 1.364 21 D CA -0.225 53.715 54.000 -0.100 0.000 0.987 21 D CB 1.918 42.671 40.800 -0.079 0.000 1.328 21 D HN 0.144 nan 8.370 nan 0.000 0.584 22 V N 5.126 125.154 119.914 0.190 0.000 2.378 22 V HA 0.382 4.502 4.120 0.000 0.000 0.288 22 V C 1.026 177.243 176.094 0.206 0.000 1.016 22 V CA -0.723 61.684 62.300 0.177 0.000 0.840 22 V CB 1.127 32.990 31.823 0.067 0.000 0.994 22 V HN 0.769 nan 8.190 nan 0.000 0.431 23 N N 3.957 122.776 118.700 0.199 0.000 2.708 23 N HA -0.269 4.471 4.740 0.000 0.000 0.249 23 N C 1.192 176.678 175.510 -0.040 0.000 1.097 23 N CA 0.718 53.849 53.050 0.135 0.000 0.710 23 N CB -0.559 38.051 38.487 0.206 0.000 1.032 23 N HN 1.346 nan 8.380 nan 0.000 0.551 24 G N -0.817 107.964 108.800 -0.031 0.000 2.225 24 G HA2 -0.308 3.652 3.960 0.000 0.000 0.254 24 G HA3 -0.308 3.652 3.960 0.000 0.000 0.254 24 G C -0.131 174.692 174.900 -0.129 0.000 0.988 24 G CA 0.526 45.563 45.100 -0.106 0.000 0.625 24 G HN 0.702 nan 8.290 nan 0.000 0.527 25 H N 1.990 121.095 119.070 0.058 0.000 2.944 25 H HA 0.471 5.027 4.556 0.000 0.000 0.278 25 H C 0.675 176.094 175.328 0.152 0.000 1.083 25 H CA 0.276 56.372 56.048 0.081 0.000 1.479 25 H CB 0.564 30.359 29.762 0.055 0.000 1.486 25 H HN 0.255 nan 8.280 nan 0.000 0.493 26 K N 4.150 124.667 120.400 0.195 0.000 2.174 26 K HA 0.400 4.720 4.320 0.000 0.000 0.275 26 K C -0.709 176.025 176.600 0.224 0.000 1.015 26 K CA -0.547 55.804 56.287 0.107 0.000 0.933 26 K CB 1.239 33.752 32.500 0.022 0.000 1.025 26 K HN 0.500 nan 8.250 nan 0.000 0.463 27 F N -2.516 117.428 119.950 -0.011 0.000 2.719 27 F HA 0.515 5.042 4.527 0.000 0.000 0.309 27 F C -1.237 174.562 175.800 -0.002 0.000 1.138 27 F CA -0.947 57.044 58.000 -0.015 0.000 0.943 27 F CB 1.403 40.372 39.000 -0.053 0.000 1.304 27 F HN 0.252 nan 8.300 nan 0.000 0.445 28 S N 1.028 116.835 115.700 0.178 0.000 2.541 28 S HA 0.836 5.307 4.470 0.000 0.000 0.280 28 S C -1.472 173.272 174.600 0.240 0.000 1.112 28 S CA -0.768 57.496 58.200 0.107 0.000 0.925 28 S CB 2.141 65.376 63.200 0.060 0.000 1.067 28 S HN 0.654 nan 8.310 nan 0.000 0.479 29 V N 2.063 122.128 119.914 0.252 0.000 2.638 29 V HA 0.606 4.726 4.120 0.000 0.000 0.306 29 V C -0.440 175.785 176.094 0.218 0.000 1.052 29 V CA -0.609 61.874 62.300 0.305 0.000 0.885 29 V CB 2.148 34.240 31.823 0.449 0.000 0.999 29 V HN 0.857 nan 8.190 nan 0.000 0.424 30 S N 2.174 117.981 115.700 0.178 0.000 2.472 30 S HA 0.853 5.323 4.470 0.000 0.000 0.303 30 S C 0.192 174.826 174.600 0.057 0.000 1.099 30 S CA -0.450 57.813 58.200 0.105 0.000 1.077 30 S CB 1.825 65.061 63.200 0.060 0.000 1.031 30 S HN 1.125 nan 8.310 nan 0.000 0.487 31 G N 1.358 110.142 108.800 -0.028 0.000 2.519 31 G HA2 0.744 4.704 3.960 0.000 0.000 0.307 31 G HA3 0.744 4.704 3.960 0.000 0.000 0.307 31 G C -1.439 173.281 174.900 -0.299 0.000 1.266 31 G CA -0.830 44.061 45.100 -0.347 0.000 0.970 31 G HN 0.696 nan 8.290 nan 0.000 0.481 32 E N -0.361 119.601 120.200 -0.397 0.000 2.413 32 E HA 0.811 5.161 4.350 0.000 0.000 0.277 32 E C -0.085 176.333 176.600 -0.305 0.000 0.958 32 E CA -0.781 55.458 56.400 -0.267 0.000 0.779 32 E CB 2.116 31.715 29.700 -0.168 0.000 1.278 32 E HN 1.327 nan 8.360 nan 0.000 0.456 33 G N 0.775 109.440 108.800 -0.225 0.000 2.452 33 G HA2 0.360 4.321 3.960 0.000 0.000 0.224 33 G HA3 0.360 4.321 3.960 0.000 0.000 0.224 33 G C -1.672 173.117 174.900 -0.186 0.000 1.208 33 G CA -0.120 44.850 45.100 -0.216 0.000 0.946 33 G HN 0.875 nan 8.290 nan 0.000 0.481 34 E N -1.389 118.679 120.200 -0.220 0.000 2.407 34 E HA 0.611 4.961 4.350 0.000 0.000 0.279 34 E C -0.545 175.828 176.600 -0.378 0.000 1.012 34 E CA -0.857 55.404 56.400 -0.233 0.000 0.800 34 E CB 1.785 31.406 29.700 -0.131 0.000 1.276 34 E HN 1.319 nan 8.360 nan 0.000 0.452 35 G N 0.272 108.759 108.800 -0.522 0.000 2.571 35 G HA2 0.483 4.443 3.960 0.000 0.000 0.304 35 G HA3 0.483 4.443 3.960 0.000 0.000 0.304 35 G C -1.564 173.274 174.900 -0.104 0.000 1.314 35 G CA -0.472 44.165 45.100 -0.772 0.000 0.975 35 G HN 0.420 nan 8.290 nan 0.000 0.485 36 D N 1.307 121.769 120.400 0.103 0.000 2.400 36 D HA 0.438 5.078 4.640 0.000 0.000 0.272 36 D C 1.240 177.756 176.300 0.360 0.000 1.220 36 D CA -0.098 54.074 54.000 0.286 0.000 0.897 36 D CB 1.183 42.139 40.800 0.261 0.000 1.134 36 D HN 0.376 nan 8.370 nan 0.000 0.507 37 A N 1.732 124.832 122.820 0.466 0.000 2.024 37 A HA -0.144 4.176 4.320 0.000 0.000 0.220 37 A C 2.025 179.701 177.584 0.152 0.000 1.164 37 A CA 1.578 53.812 52.037 0.329 0.000 0.643 37 A CB -0.335 18.818 19.000 0.255 0.000 0.806 37 A HN 0.493 nan 8.150 nan 0.000 0.451 38 T N -1.211 113.384 114.554 0.069 0.000 2.759 38 T HA -0.182 4.168 4.350 0.000 0.000 0.269 38 T C 1.159 175.580 174.700 -0.466 0.000 1.042 38 T CA 1.945 63.904 62.100 -0.235 0.000 1.140 38 T CB -0.408 68.231 68.868 -0.383 0.000 0.864 38 T HN 0.712 nan 8.240 nan 0.000 0.455 39 Y N -0.189 120.202 120.300 0.152 0.000 2.467 39 Y HA 0.437 4.987 4.550 0.000 0.000 0.250 39 Y C 1.713 177.746 175.900 0.221 0.000 1.155 39 Y CA -0.390 57.814 58.100 0.174 0.000 1.249 39 Y CB 0.169 38.739 38.460 0.183 0.000 1.146 39 Y HN 0.235 nan 8.280 nan 0.000 0.524 40 G N 1.633 110.592 108.800 0.265 0.000 2.246 40 G HA2 -0.342 3.618 3.960 0.000 0.000 0.273 40 G HA3 -0.342 3.618 3.960 0.000 0.000 0.273 40 G C 0.002 175.024 174.900 0.202 0.000 1.055 40 G CA 0.523 45.764 45.100 0.234 0.000 0.851 40 G HN 0.390 nan 8.290 nan 0.000 0.500 41 K N -0.419 120.061 120.400 0.133 0.000 2.316 41 K HA 0.819 5.139 4.320 0.000 0.000 0.251 41 K C -0.335 176.164 176.600 -0.168 0.000 0.934 41 K CA -1.115 55.086 56.287 -0.143 0.000 0.802 41 K CB 1.144 33.545 32.500 -0.165 0.000 1.171 41 K HN 0.137 nan 8.250 nan 0.000 0.426 42 L N 2.654 123.715 121.223 -0.269 0.000 2.401 42 L HA 0.529 4.869 4.340 0.000 0.000 0.266 42 L C -0.912 175.807 176.870 -0.253 0.000 0.991 42 L CA -0.875 53.804 54.840 -0.268 0.000 0.818 42 L CB 2.559 44.500 42.059 -0.198 0.000 1.321 42 L HN 0.872 nan 8.230 nan 0.000 0.413 43 T N 1.050 115.461 114.554 -0.239 0.000 2.881 43 T HA 0.775 5.125 4.350 0.000 0.000 0.291 43 T C -0.795 173.771 174.700 -0.224 0.000 0.990 43 T CA -0.643 61.336 62.100 -0.203 0.000 0.976 43 T CB 1.342 70.102 68.868 -0.179 0.000 0.970 43 T HN 0.335 nan 8.240 nan 0.000 0.438 44 L N 1.869 122.952 121.223 -0.234 0.000 2.434 44 L HA 0.696 5.037 4.340 0.000 0.000 0.260 44 L C -0.632 175.954 176.870 -0.473 0.000 0.983 44 L CA -1.022 53.577 54.840 -0.402 0.000 0.820 44 L CB 2.871 44.661 42.059 -0.449 0.000 1.361 44 L HN 0.660 nan 8.230 nan 0.000 0.410 45 K N 1.751 121.771 120.400 -0.634 0.000 2.378 45 K HA 0.673 4.993 4.320 0.000 0.000 0.252 45 K C -1.868 174.263 176.600 -0.781 0.000 0.931 45 K CA -0.432 55.547 56.287 -0.514 0.000 0.794 45 K CB 1.530 33.877 32.500 -0.255 0.000 1.181 45 K HN 0.309 nan 8.250 nan 0.000 0.425 46 F N 4.097 123.902 119.950 -0.242 0.000 2.495 46 F HA 0.515 5.042 4.527 0.000 0.000 0.327 46 F C -0.049 175.686 175.800 -0.108 0.000 1.103 46 F CA -0.997 56.858 58.000 -0.242 0.000 0.949 46 F CB 1.460 40.223 39.000 -0.394 0.000 1.142 46 F HN 0.167 nan 8.300 nan 0.000 0.457 47 I N 2.206 122.918 120.570 0.236 0.000 2.436 47 I HA 0.151 4.321 4.170 0.000 0.000 0.289 47 I C -0.606 175.762 176.117 0.418 0.000 1.010 47 I CA -0.693 60.783 61.300 0.293 0.000 1.098 47 I CB 1.629 39.715 38.000 0.143 0.000 1.266 47 I HN 0.614 nan 8.210 nan 0.000 0.434 48 C N 6.413 126.029 119.300 0.526 0.000 2.520 48 C HA 0.215 4.675 4.460 0.000 0.000 0.369 48 C C 1.826 176.950 174.990 0.223 0.000 1.244 48 C CA -0.078 59.149 59.018 0.349 0.000 1.677 48 C CB -0.976 26.914 27.740 0.250 0.000 2.324 48 C HN 0.952 nan 8.230 nan 0.000 0.557 49 T N 0.674 115.337 114.554 0.182 0.000 3.129 49 T HA -0.034 4.316 4.350 0.000 0.000 0.251 49 T C 1.161 175.922 174.700 0.101 0.000 1.117 49 T CA 1.061 63.234 62.100 0.122 0.000 1.034 49 T CB -0.348 68.580 68.868 0.099 0.000 0.968 49 T HN 0.828 nan 8.240 nan 0.000 0.526 50 T N -2.195 112.428 114.554 0.116 0.000 3.069 50 T HA 0.622 4.972 4.350 0.000 0.000 0.252 50 T C 1.234 175.982 174.700 0.080 0.000 1.053 50 T CA 0.097 62.254 62.100 0.096 0.000 0.964 50 T CB 0.230 69.169 68.868 0.118 0.000 1.005 50 T HN 0.831 nan 8.240 nan 0.000 0.532 51 G N 1.462 110.311 108.800 0.081 0.000 2.317 51 G HA2 -0.007 3.953 3.960 0.000 0.000 0.196 51 G HA3 -0.007 3.953 3.960 0.000 0.000 0.196 51 G C -1.404 173.526 174.900 0.050 0.000 1.255 51 G CA -0.973 44.162 45.100 0.058 0.000 1.243 51 G HN 0.317 nan 8.290 nan 0.000 0.535 52 K N 0.549 120.955 120.400 0.010 0.000 2.368 52 K HA 0.390 4.711 4.320 0.000 0.000 0.282 52 K C 0.156 176.690 176.600 -0.110 0.000 1.035 52 K CA -0.460 55.807 56.287 -0.033 0.000 0.973 52 K CB 1.152 33.612 32.500 -0.068 0.000 0.957 52 K HN 0.515 nan 8.250 nan 0.000 0.474 53 L N 7.182 128.285 121.223 -0.200 0.000 2.410 53 L HA 0.108 4.448 4.340 0.000 0.000 0.273 53 L C -1.450 175.178 176.870 -0.403 0.000 1.144 53 L CA -0.789 53.766 54.840 -0.475 0.000 0.863 53 L CB 0.723 42.267 42.059 -0.859 0.000 1.140 53 L HN 0.486 nan 8.230 nan 0.000 0.463 54 P HA 0.017 nan 4.420 nan 0.000 0.249 54 P C -0.408 176.582 177.300 -0.516 0.000 1.229 54 P CA 0.428 63.284 63.100 -0.406 0.000 0.788 54 P CB 0.056 31.495 31.700 -0.434 0.000 1.072 55 V N -5.005 114.530 119.914 -0.632 0.000 3.074 55 V HA 0.730 4.851 4.120 0.000 0.000 0.314 55 V C -3.188 172.614 176.094 -0.487 0.000 1.117 55 V CA -3.363 58.549 62.300 -0.645 0.000 1.014 55 V CB 1.516 33.006 31.823 -0.554 0.000 1.057 55 V HN -0.346 nan 8.190 nan 0.000 0.438 56 P HA 0.231 nan 4.420 nan 0.000 0.271 56 P C -0.069 177.200 177.300 -0.051 0.000 1.216 56 P CA 0.137 63.176 63.100 -0.103 0.000 0.771 56 P CB 0.418 32.070 31.700 -0.080 0.000 0.864 57 W N 4.451 125.812 121.300 0.102 0.000 2.290 57 W HA -0.188 4.472 4.660 0.000 0.000 0.318 57 W C -0.657 175.922 176.519 0.101 0.000 1.248 57 W CA 1.566 58.995 57.345 0.139 0.000 1.263 57 W CB -2.543 27.083 29.460 0.276 0.000 1.147 57 W HN 0.541 nan 8.180 nan 0.000 0.494 58 P HA -0.192 nan 4.420 nan 0.000 0.219 58 P C 1.590 179.085 177.300 0.325 0.000 1.146 58 P CA 2.763 66.063 63.100 0.332 0.000 0.808 58 P CB -0.554 31.331 31.700 0.309 0.000 0.779 59 T N -3.616 110.997 114.554 0.098 0.000 3.007 59 T HA -0.029 4.321 4.350 0.000 0.000 0.270 59 T C 1.429 176.332 174.700 0.339 0.000 1.107 59 T CA 0.861 63.078 62.100 0.194 0.000 1.118 59 T CB -0.957 67.951 68.868 0.067 0.000 0.889 59 T HN 0.087 nan 8.240 nan 0.000 0.506 60 L N 0.262 121.549 121.223 0.107 0.000 2.640 60 L HA 0.276 4.616 4.340 0.000 0.000 0.230 60 L C 2.408 179.061 176.870 -0.362 0.000 1.123 60 L CA -0.180 54.515 54.840 -0.241 0.000 0.900 60 L CB -0.053 41.630 42.059 -0.628 0.000 1.146 60 L HN 0.094 nan 8.230 nan 0.000 0.484 61 V N 0.716 120.619 119.914 -0.019 0.000 2.282 61 V HA -0.341 3.779 4.120 0.000 0.000 0.249 61 V C 2.798 178.890 176.094 -0.002 0.000 1.057 61 V CA 2.827 65.102 62.300 -0.042 0.000 1.032 61 V CB -0.922 30.746 31.823 -0.259 0.000 0.645 61 V HN 0.693 nan 8.190 nan 0.000 0.447 62 T N -3.538 111.089 114.554 0.122 0.000 2.915 62 T HA -0.180 4.170 4.350 0.000 0.000 0.269 62 T C 1.725 176.528 174.700 0.172 0.000 1.071 62 T CA 1.876 64.093 62.100 0.196 0.000 1.132 62 T CB -0.534 68.572 68.868 0.397 0.000 0.878 62 T HN 0.463 nan 8.240 nan 0.000 0.479 63 T N 1.368 115.952 114.554 0.049 0.000 2.770 63 T HA 0.217 4.567 4.350 0.000 0.000 0.263 63 T C 0.493 175.222 174.700 0.048 0.000 1.039 63 T CA 0.406 62.502 62.100 -0.007 0.000 1.142 63 T CB -0.373 68.397 68.868 -0.162 0.000 0.868 63 T HN 0.281 nan 8.240 nan 0.000 0.435 69 Q N 0.432 120.191 119.800 -0.069 0.000 2.500 69 Q HA -0.060 4.280 4.340 0.000 0.000 0.213 69 Q C 2.067 177.740 176.000 -0.545 0.000 0.974 69 Q CA 1.660 57.168 55.803 -0.490 0.000 0.918 69 Q CB 0.002 28.073 28.738 -1.111 0.000 0.980 69 Q HN 1.124 nan 8.270 nan 0.000 0.505 70 C N -1.399 117.754 119.300 -0.246 0.000 2.422 70 C HA -0.025 4.435 4.460 0.000 0.000 0.286 70 C C 1.640 176.203 174.990 -0.713 0.000 1.412 70 C CA -0.235 58.536 59.018 -0.411 0.000 1.786 70 C CB -1.375 26.095 27.740 -0.450 0.000 1.835 70 C HN 0.267 nan 8.230 nan 0.000 0.533 71 F N 2.165 122.038 119.950 -0.127 0.000 2.797 71 F HA 0.187 4.714 4.527 0.000 0.000 0.302 71 F C 1.587 177.381 175.800 -0.009 0.000 1.130 71 F CA -0.011 57.968 58.000 -0.036 0.000 1.387 71 F CB -0.594 38.433 39.000 0.045 0.000 1.107 71 F HN 0.033 nan 8.300 nan 0.000 0.577 72 S N 1.003 116.749 115.700 0.077 0.000 2.560 72 S HA 0.032 4.502 4.470 0.000 0.000 0.284 72 S C 0.575 175.263 174.600 0.146 0.000 1.327 72 S CA -0.529 57.731 58.200 0.100 0.000 1.055 72 S CB 0.480 63.740 63.200 0.100 0.000 0.868 72 S HN 0.262 nan 8.310 nan 0.000 0.506 73 R N 2.031 122.584 120.500 0.089 0.000 2.248 73 R HA 0.158 4.498 4.340 0.000 0.000 0.328 73 R C -1.548 174.737 176.300 -0.025 0.000 1.067 73 R CA -0.152 55.990 56.100 0.070 0.000 0.924 73 R CB 0.116 30.449 30.300 0.055 0.000 1.013 73 R HN 0.576 nan 8.270 nan 0.000 0.454 74 Y N 6.473 126.750 120.300 -0.038 0.000 2.353 74 Y HA 0.294 4.844 4.550 0.000 0.000 0.340 74 Y C -1.745 174.093 175.900 -0.103 0.000 0.972 74 Y CA -2.362 55.689 58.100 -0.081 0.000 1.157 74 Y CB 1.306 39.719 38.460 -0.078 0.000 1.157 74 Y HN 0.595 nan 8.280 nan 0.000 0.495 75 P HA -0.045 nan 4.420 nan 0.000 0.269 75 P C 0.335 177.595 177.300 -0.067 0.000 1.217 75 P CA 0.160 63.220 63.100 -0.066 0.000 0.783 75 P CB 0.938 32.580 31.700 -0.098 0.000 0.898 76 D N 0.243 120.657 120.400 0.023 0.000 2.190 76 D HA -0.196 4.444 4.640 0.000 0.000 0.200 76 D C 1.560 177.878 176.300 0.030 0.000 0.992 76 D CA 1.458 55.477 54.000 0.032 0.000 0.854 76 D CB -0.496 40.338 40.800 0.056 0.000 0.936 76 D HN 0.624 nan 8.370 nan 0.000 0.462 77 H N -0.932 118.137 119.070 -0.002 0.000 2.555 77 H HA 0.131 4.687 4.556 0.000 0.000 0.269 77 H C 1.205 176.535 175.328 0.004 0.000 0.988 77 H CA 0.358 56.400 56.048 -0.010 0.000 1.178 77 H CB -0.234 29.511 29.762 -0.028 0.000 1.373 77 H HN 0.179 nan 8.280 nan 0.000 0.588 78 M N 0.452 119.837 119.600 -0.358 0.000 2.405 78 M HA 0.161 4.641 4.480 0.000 0.000 0.292 78 M C 1.327 177.660 176.300 0.055 0.000 1.111 78 M CA -0.100 55.114 55.300 -0.143 0.000 0.979 78 M CB 0.674 33.095 32.600 -0.299 0.000 1.426 78 M HN 0.015 nan 8.290 nan 0.000 0.509 79 K N 1.207 121.596 120.400 -0.018 0.000 2.283 79 K HA -0.106 4.214 4.320 0.000 0.000 0.202 79 K C 1.809 178.312 176.600 -0.161 0.000 1.048 79 K CA 0.958 57.209 56.287 -0.060 0.000 0.948 79 K CB 0.011 32.483 32.500 -0.047 0.000 0.742 79 K HN 0.457 nan 8.250 nan 0.000 0.458 80 R N -0.366 120.006 120.500 -0.213 0.000 2.323 80 R HA -0.030 4.310 4.340 0.000 0.000 0.198 80 R C 0.308 176.292 176.300 -0.527 0.000 0.988 80 R CA 1.030 56.917 56.100 -0.354 0.000 1.041 80 R CB -0.228 29.849 30.300 -0.371 0.000 0.926 80 R HN 0.270 nan 8.270 nan 0.000 0.476 81 H N -0.542 118.408 119.070 -0.199 0.000 2.594 81 H HA 0.168 4.724 4.556 0.000 0.000 0.279 81 H C -0.619 174.502 175.328 -0.345 0.000 1.042 81 H CA -0.350 55.566 56.048 -0.219 0.000 1.177 81 H CB 0.493 30.076 29.762 -0.299 0.000 1.524 81 H HN 0.144 nan 8.280 nan 0.000 0.537 82 D N 0.562 120.644 120.400 -0.531 0.000 2.494 82 D HA -0.061 4.579 4.640 0.000 0.000 0.217 82 D C 0.862 176.939 176.300 -0.372 0.000 1.153 82 D CA -0.393 53.096 54.000 -0.853 0.000 0.954 82 D CB -0.325 39.825 40.800 -1.084 0.000 1.034 82 D HN 0.219 nan 8.370 nan 0.000 0.518 83 F N 3.433 123.132 119.950 -0.418 0.000 2.134 83 F HA -0.173 4.354 4.527 0.000 0.000 0.299 83 F C 1.199 176.797 175.800 -0.338 0.000 1.097 83 F CA 1.428 59.185 58.000 -0.406 0.000 1.264 83 F CB -0.213 38.451 39.000 -0.559 0.000 1.001 83 F HN 0.218 nan 8.300 nan 0.000 0.479 84 F N 1.137 120.976 119.950 -0.185 0.000 2.069 84 F HA -0.169 4.358 4.527 0.000 0.000 0.298 84 F C 2.404 178.103 175.800 -0.169 0.000 1.113 84 F CA 1.895 59.790 58.000 -0.175 0.000 1.214 84 F CB -1.041 37.942 39.000 -0.028 0.000 0.978 84 F HN -0.133 nan 8.300 nan 0.000 0.474 85 K N 0.099 120.442 120.400 -0.094 0.000 2.155 85 K HA -0.095 4.225 4.320 0.000 0.000 0.203 85 K C 2.246 178.818 176.600 -0.046 0.000 1.052 85 K CA 1.371 57.579 56.287 -0.132 0.000 0.948 85 K CB -0.403 31.939 32.500 -0.264 0.000 0.728 85 K HN 0.324 nan 8.250 nan 0.000 0.448 86 S N 0.888 116.477 115.700 -0.185 0.000 2.447 86 S HA -0.066 4.405 4.470 0.000 0.000 0.233 86 S C 2.088 176.582 174.600 -0.177 0.000 1.006 86 S CA 0.884 58.976 58.200 -0.180 0.000 0.957 86 S CB -0.079 62.984 63.200 -0.229 0.000 0.773 86 S HN 0.262 nan 8.310 nan 0.000 0.507 87 A N 1.015 123.682 122.820 -0.254 0.000 2.169 87 A HA 0.393 4.713 4.320 0.000 0.000 0.212 87 A C 1.034 178.630 177.584 0.020 0.000 1.153 87 A CA 0.205 52.146 52.037 -0.160 0.000 0.756 87 A CB -0.328 18.541 19.000 -0.218 0.000 0.813 87 A HN 0.491 nan 8.150 nan 0.000 0.471 88 M N -0.143 119.515 119.600 0.096 0.000 2.291 88 M HA 0.234 4.714 4.480 0.000 0.000 0.324 88 M C -1.631 174.719 176.300 0.084 0.000 1.148 88 M CA -2.506 52.910 55.300 0.195 0.000 1.104 88 M CB 0.087 32.950 32.600 0.437 0.000 1.483 88 M HN -0.051 nan 8.290 nan 0.000 0.467 89 P HA -0.032 nan 4.420 nan 0.000 0.236 89 P C 0.377 177.775 177.300 0.164 0.000 1.177 89 P CA 1.055 64.239 63.100 0.139 0.000 0.773 89 P CB 0.218 31.883 31.700 -0.058 0.000 0.878 90 E N 0.242 120.493 120.200 0.085 0.000 2.204 90 E HA 0.164 4.514 4.350 0.000 0.000 0.194 90 E C 1.355 177.991 176.600 0.060 0.000 0.989 90 E CA 1.018 57.457 56.400 0.065 0.000 0.824 90 E CB -0.605 29.122 29.700 0.045 0.000 0.756 90 E HN 0.320 nan 8.360 nan 0.000 0.477 91 G N -0.298 108.538 108.800 0.061 0.000 2.610 91 G HA2 -0.100 3.860 3.960 0.000 0.000 0.304 91 G HA3 -0.100 3.860 3.960 0.000 0.000 0.304 91 G C -1.135 173.807 174.900 0.071 0.000 1.309 91 G CA -0.528 44.561 45.100 -0.017 0.000 0.906 91 G HN 0.268 nan 8.290 nan 0.000 0.521 92 Y N -3.119 117.254 120.300 0.121 0.000 2.588 92 Y HA 0.763 5.313 4.550 0.000 0.000 0.343 92 Y C -0.166 175.837 175.900 0.171 0.000 1.065 92 Y CA -1.641 56.563 58.100 0.173 0.000 1.038 92 Y CB 1.093 39.721 38.460 0.280 0.000 1.297 92 Y HN 0.745 nan 8.280 nan 0.000 0.467 93 V N 2.764 122.919 119.914 0.402 0.000 2.439 93 V HA 0.363 4.483 4.120 0.000 0.000 0.282 93 V C -0.450 175.874 176.094 0.385 0.000 1.039 93 V CA -0.495 61.985 62.300 0.299 0.000 0.913 93 V CB 1.228 33.166 31.823 0.192 0.000 0.983 93 V HN 0.846 nan 8.190 nan 0.000 0.460 94 Q N 3.751 123.763 119.800 0.353 0.000 2.333 94 Q HA 0.493 4.833 4.340 0.000 0.000 0.268 94 Q C -0.942 175.181 176.000 0.205 0.000 1.007 94 Q CA -0.485 55.510 55.803 0.320 0.000 0.810 94 Q CB 1.533 30.520 28.738 0.415 0.000 1.264 94 Q HN 0.810 nan 8.270 nan 0.000 0.452 95 E N 3.424 123.720 120.200 0.159 0.000 2.199 95 E HA 0.549 4.899 4.350 0.000 0.000 0.269 95 E C -1.016 175.646 176.600 0.103 0.000 0.899 95 E CA -0.783 55.684 56.400 0.113 0.000 0.772 95 E CB 2.091 31.845 29.700 0.089 0.000 1.155 95 E HN 0.430 nan 8.360 nan 0.000 0.408 96 R N 1.051 121.595 120.500 0.073 0.000 2.771 96 R HA 0.526 4.866 4.340 0.000 0.000 0.274 96 R C -1.004 175.283 176.300 -0.023 0.000 0.987 96 R CA -0.859 55.266 56.100 0.042 0.000 0.908 96 R CB 2.424 32.743 30.300 0.033 0.000 1.213 96 R HN 0.392 nan 8.270 nan 0.000 0.468 97 T N 2.409 116.924 114.554 -0.066 0.000 2.792 97 T HA 0.514 4.864 4.350 0.000 0.000 0.280 97 T C -0.082 174.389 174.700 -0.382 0.000 0.990 97 T CA -0.484 61.457 62.100 -0.266 0.000 0.960 97 T CB 0.927 69.570 68.868 -0.376 0.000 0.939 97 T HN 0.307 nan 8.240 nan 0.000 0.439 98 I N 3.510 123.765 120.570 -0.524 0.000 2.382 98 I HA 0.380 4.550 4.170 0.000 0.000 0.285 98 I C -0.966 174.719 176.117 -0.720 0.000 1.007 98 I CA -0.717 60.173 61.300 -0.683 0.000 1.142 98 I CB 0.996 38.517 38.000 -0.799 0.000 1.289 98 I HN 0.523 nan 8.210 nan 0.000 0.453 99 F N 6.169 125.893 119.950 -0.376 0.000 2.371 99 F HA 0.390 4.917 4.527 0.000 0.000 0.363 99 F C -0.073 175.516 175.800 -0.352 0.000 1.122 99 F CA -0.413 57.436 58.000 -0.252 0.000 1.129 99 F CB 0.470 39.404 39.000 -0.109 0.000 1.173 99 F HN 0.221 nan 8.300 nan 0.000 0.489 100 F N 3.288 123.231 119.950 -0.011 0.000 2.421 100 F HA 0.223 4.750 4.527 0.000 0.000 0.358 100 F C 0.795 176.604 175.800 0.014 0.000 1.115 100 F CA -0.805 57.197 58.000 0.003 0.000 1.160 100 F CB 0.562 39.559 39.000 -0.005 0.000 1.123 100 F HN 0.336 nan 8.300 nan 0.000 0.508 101 K N 3.799 124.293 120.400 0.158 0.000 2.511 101 K HA -0.102 4.218 4.320 0.000 0.000 0.280 101 K C 0.228 176.878 176.600 0.084 0.000 1.008 101 K CA 0.460 56.801 56.287 0.091 0.000 1.050 101 K CB 0.200 32.737 32.500 0.061 0.000 0.889 101 K HN 0.726 nan 8.250 nan 0.000 0.484 102 D N 1.547 121.972 120.400 0.042 0.000 2.983 102 D HA -0.218 4.422 4.640 0.000 0.000 0.225 102 D C -0.358 175.952 176.300 0.016 0.000 1.174 102 D CA 1.401 55.414 54.000 0.023 0.000 0.831 102 D CB -0.487 40.328 40.800 0.026 0.000 1.104 102 D HN 0.694 nan 8.370 nan 0.000 0.421 103 D N -2.056 118.348 120.400 0.007 0.000 3.057 103 D HA 0.537 5.177 4.640 0.000 0.000 0.328 103 D C 0.534 176.684 176.300 -0.250 0.000 1.317 103 D CA 0.250 54.209 54.000 -0.067 0.000 0.973 103 D CB 0.662 41.475 40.800 0.022 0.000 1.424 103 D HN 0.003 nan 8.370 nan 0.000 0.569 104 G N -0.772 107.558 108.800 -0.783 0.000 2.525 104 G HA2 0.506 4.466 3.960 0.000 0.000 0.287 104 G HA3 0.506 4.466 3.960 0.000 0.000 0.287 104 G C -0.486 173.907 174.900 -0.846 0.000 1.350 104 G CA -0.326 44.027 45.100 -1.245 0.000 1.039 104 G HN 0.651 nan 8.290 nan 0.000 0.513 105 N N -2.714 115.644 118.700 -0.568 0.000 2.262 105 N HA 0.484 5.225 4.740 0.000 0.000 0.295 105 N C -1.760 173.917 175.510 0.277 0.000 1.161 105 N CA -0.830 52.145 53.050 -0.126 0.000 0.767 105 N CB 1.659 39.937 38.487 -0.348 0.000 1.499 105 N HN 0.316 nan 8.380 nan 0.000 0.476 106 Y N 0.145 120.562 120.300 0.194 0.000 2.342 106 Y HA 0.471 5.021 4.550 0.000 0.000 0.334 106 Y C 0.071 175.925 175.900 -0.077 0.000 1.067 106 Y CA -1.000 57.180 58.100 0.133 0.000 1.128 106 Y CB 1.434 39.994 38.460 0.166 0.000 1.200 106 Y HN 0.389 nan 8.280 nan 0.000 0.464 107 K N 2.131 122.596 120.400 0.109 0.000 2.323 107 K HA 0.562 4.882 4.320 0.000 0.000 0.259 107 K C -0.633 175.978 176.600 0.018 0.000 0.947 107 K CA -0.675 55.617 56.287 0.008 0.000 0.819 107 K CB 1.900 34.392 32.500 -0.014 0.000 1.109 107 K HN 0.765 nan 8.250 nan 0.000 0.429 108 T N -0.064 114.500 114.554 0.017 0.000 2.893 108 T HA 0.546 4.896 4.350 0.000 0.000 0.291 108 T C -0.642 174.084 174.700 0.042 0.000 1.028 108 T CA -1.028 61.085 62.100 0.021 0.000 0.995 108 T CB 2.151 71.038 68.868 0.032 0.000 1.051 108 T HN 0.578 nan 8.240 nan 0.000 0.470 109 R N 0.907 121.433 120.500 0.044 0.000 2.574 109 R HA 0.719 5.059 4.340 0.000 0.000 0.288 109 R C -1.724 174.621 176.300 0.075 0.000 1.004 109 R CA -0.664 55.475 56.100 0.065 0.000 0.895 109 R CB 1.723 32.053 30.300 0.050 0.000 1.191 109 R HN 1.036 nan 8.270 nan 0.000 0.444 110 A N 3.592 126.477 122.820 0.109 0.000 2.449 110 A HA 0.478 4.798 4.320 0.000 0.000 0.302 110 A C -1.285 176.367 177.584 0.114 0.000 1.048 110 A CA -0.753 51.352 52.037 0.113 0.000 0.708 110 A CB 1.751 20.838 19.000 0.146 0.000 1.274 110 A HN 0.773 nan 8.150 nan 0.000 0.410 111 E N 0.882 121.125 120.200 0.072 0.000 2.151 111 E HA 0.506 4.856 4.350 0.000 0.000 0.275 111 E C -1.264 175.317 176.600 -0.031 0.000 0.936 111 E CA -0.643 55.777 56.400 0.034 0.000 0.777 111 E CB 2.161 31.879 29.700 0.030 0.000 1.108 111 E HN 0.347 nan 8.360 nan 0.000 0.401 112 V N 4.763 124.576 119.914 -0.169 0.000 2.350 112 V HA 0.400 4.520 4.120 0.000 0.000 0.285 112 V C -0.226 175.665 176.094 -0.339 0.000 1.014 112 V CA -0.552 61.566 62.300 -0.303 0.000 0.831 112 V CB 0.741 32.233 31.823 -0.551 0.000 1.000 112 V HN 0.676 nan 8.190 nan 0.000 0.433 113 K N 3.304 123.583 120.400 -0.201 0.000 2.607 113 K HA 0.590 4.910 4.320 0.000 0.000 0.287 113 K C -1.508 175.015 176.600 -0.129 0.000 0.996 113 K CA -0.937 55.281 56.287 -0.115 0.000 0.876 113 K CB 1.473 33.955 32.500 -0.030 0.000 1.496 113 K HN 0.186 nan 8.250 nan 0.000 0.415 114 F N 1.579 121.510 119.950 -0.031 0.000 2.443 114 F HA 0.203 4.730 4.527 0.000 0.000 0.353 114 F C 0.156 175.944 175.800 -0.020 0.000 1.101 114 F CA 0.328 58.310 58.000 -0.030 0.000 1.226 114 F CB 1.114 40.079 39.000 -0.059 0.000 1.140 114 F HN 0.396 nan 8.300 nan 0.000 0.557 115 E N 2.505 122.788 120.200 0.139 0.000 2.207 115 E HA 0.427 4.777 4.350 0.000 0.000 0.250 115 E C 0.589 177.252 176.600 0.104 0.000 0.890 115 E CA -0.296 56.158 56.400 0.091 0.000 0.749 115 E CB 1.325 31.050 29.700 0.042 0.000 1.193 115 E HN 0.849 nan 8.360 nan 0.000 0.423 116 G N 4.284 113.141 108.800 0.095 0.000 2.611 116 G HA2 -0.404 3.556 3.960 0.000 0.000 0.301 116 G HA3 -0.404 3.556 3.960 0.000 0.000 0.301 116 G C 0.619 175.599 174.900 0.134 0.000 1.233 116 G CA 0.583 45.728 45.100 0.076 0.000 0.993 116 G HN 0.723 nan 8.290 nan 0.000 0.553 117 D N 0.403 120.871 120.400 0.115 0.000 2.340 117 D HA 0.217 4.857 4.640 0.000 0.000 0.220 117 D C 0.944 177.399 176.300 0.259 0.000 1.039 117 D CA 1.257 55.347 54.000 0.149 0.000 0.866 117 D CB -0.168 40.669 40.800 0.062 0.000 0.913 117 D HN 0.430 nan 8.370 nan 0.000 0.523 118 T N 1.656 116.333 114.554 0.205 0.000 2.797 118 T HA 0.264 4.614 4.350 0.000 0.000 0.279 118 T C -0.347 174.288 174.700 -0.108 0.000 0.991 118 T CA -0.809 61.334 62.100 0.071 0.000 0.979 118 T CB 1.776 70.661 68.868 0.029 0.000 0.943 118 T HN 0.056 nan 8.240 nan 0.000 0.444 119 L N 5.548 126.596 121.223 -0.291 0.000 2.313 119 L HA 0.466 4.806 4.340 0.000 0.000 0.282 119 L C -0.904 175.868 176.870 -0.163 0.000 1.092 119 L CA -0.043 54.502 54.840 -0.492 0.000 0.831 119 L CB 0.330 42.179 42.059 -0.350 0.000 1.159 119 L HN 0.391 nan 8.230 nan 0.000 0.442 120 V N 5.972 125.797 119.914 -0.147 0.000 2.495 120 V HA 0.357 4.478 4.120 0.000 0.000 0.298 120 V C 0.191 176.269 176.094 -0.026 0.000 1.031 120 V CA -0.810 61.461 62.300 -0.049 0.000 0.871 120 V CB 1.814 33.620 31.823 -0.029 0.000 0.988 120 V HN 0.793 nan 8.190 nan 0.000 0.432 121 N N 4.554 123.275 118.700 0.035 0.000 2.558 121 N HA 0.409 5.149 4.740 0.000 0.000 0.242 121 N C -0.604 174.964 175.510 0.096 0.000 0.979 121 N CA -0.697 52.398 53.050 0.075 0.000 0.931 121 N CB 0.764 39.337 38.487 0.144 0.000 1.122 121 N HN 0.603 nan 8.380 nan 0.000 0.508 122 R N 3.691 124.233 120.500 0.070 0.000 2.255 122 R HA 0.484 4.824 4.340 0.000 0.000 0.326 122 R C -0.714 175.631 176.300 0.077 0.000 0.986 122 R CA -0.428 55.714 56.100 0.071 0.000 0.847 122 R CB 1.298 31.625 30.300 0.044 0.000 1.111 122 R HN 0.481 nan 8.270 nan 0.000 0.452 123 I N 1.383 122.003 120.570 0.083 0.000 2.608 123 I HA 0.298 4.468 4.170 0.000 0.000 0.295 123 I C -0.303 175.827 176.117 0.021 0.000 1.049 123 I CA -0.740 60.601 61.300 0.069 0.000 1.063 123 I CB 2.410 40.469 38.000 0.098 0.000 1.248 123 I HN 0.399 nan 8.210 nan 0.000 0.424 124 E N 5.786 125.986 120.200 0.000 0.000 2.176 124 E HA 0.633 4.983 4.350 0.000 0.000 0.267 124 E C -1.275 175.287 176.600 -0.063 0.000 0.893 124 E CA -0.762 55.611 56.400 -0.044 0.000 0.761 124 E CB 3.024 32.706 29.700 -0.030 0.000 1.133 124 E HN 0.414 nan 8.360 nan 0.000 0.409 125 L N 2.590 123.735 121.223 -0.130 0.000 2.365 125 L HA 0.552 4.892 4.340 0.000 0.000 0.273 125 L C -1.286 175.497 176.870 -0.145 0.000 1.000 125 L CA -0.755 53.996 54.840 -0.150 0.000 0.819 125 L CB 1.203 43.115 42.059 -0.244 0.000 1.284 125 L HN 0.226 nan 8.230 nan 0.000 0.418 126 K N 3.425 123.788 120.400 -0.061 0.000 2.463 126 K HA 0.634 4.954 4.320 0.000 0.000 0.255 126 K C -0.831 175.835 176.600 0.110 0.000 0.942 126 K CA -0.491 55.795 56.287 -0.003 0.000 0.814 126 K CB 1.807 34.313 32.500 0.009 0.000 1.122 126 K HN 0.805 nan 8.250 nan 0.000 0.425 127 G N 4.457 113.373 108.800 0.192 0.000 2.415 127 G HA2 0.710 4.670 3.960 0.000 0.000 0.327 127 G HA3 0.710 4.670 3.960 0.000 0.000 0.327 127 G C -0.393 174.763 174.900 0.426 0.000 1.182 127 G CA -0.693 44.706 45.100 0.499 0.000 0.924 127 G HN 0.625 nan 8.290 nan 0.000 0.470 128 I N -1.489 119.308 120.570 0.378 0.000 2.969 128 I HA 0.624 4.794 4.170 0.000 0.000 0.307 128 I C -0.694 175.428 176.117 0.009 0.000 1.149 128 I CA -1.026 60.391 61.300 0.195 0.000 1.008 128 I CB 2.702 40.752 38.000 0.085 0.000 1.232 128 I HN 0.465 nan 8.210 nan 0.000 0.435 129 D N 1.438 121.852 120.400 0.023 0.000 2.907 129 D HA -0.192 4.448 4.640 0.000 0.000 0.226 129 D C -0.671 175.525 176.300 -0.174 0.000 1.141 129 D CA 1.064 55.021 54.000 -0.071 0.000 0.779 129 D CB -1.310 39.432 40.800 -0.096 0.000 1.095 129 D HN 0.424 nan 8.370 nan 0.000 0.430 130 F N 0.891 120.853 119.950 0.021 0.000 2.389 130 F HA 0.235 4.762 4.527 0.000 0.000 0.337 130 F C 1.628 177.421 175.800 -0.011 0.000 1.112 130 F CA -0.113 57.880 58.000 -0.013 0.000 1.192 130 F CB 0.724 39.702 39.000 -0.036 0.000 1.185 130 F HN -0.387 nan 8.300 nan 0.000 0.552 131 K N 2.434 122.922 120.400 0.146 0.000 2.276 131 K HA 0.065 4.385 4.320 0.000 0.000 0.283 131 K C 0.808 177.455 176.600 0.079 0.000 1.044 131 K CA -0.435 55.901 56.287 0.080 0.000 0.944 131 K CB 0.844 33.371 32.500 0.045 0.000 1.012 131 K HN 0.514 nan 8.250 nan 0.000 0.472 132 E N 1.434 121.672 120.200 0.063 0.000 2.153 132 E HA -0.182 4.168 4.350 0.000 0.000 0.194 132 E C 0.089 176.702 176.600 0.022 0.000 0.988 132 E CA 1.459 57.889 56.400 0.050 0.000 0.811 132 E CB 0.070 29.802 29.700 0.053 0.000 0.746 132 E HN 0.540 nan 8.360 nan 0.000 0.466 133 D N -0.466 119.946 120.400 0.020 0.000 2.788 133 D HA 0.203 4.843 4.640 0.000 0.000 0.289 133 D C 0.198 176.502 176.300 0.006 0.000 1.340 133 D CA -0.056 53.949 54.000 0.008 0.000 0.831 133 D CB 0.335 41.142 40.800 0.012 0.000 1.103 133 D HN 0.053 nan 8.370 nan 0.000 0.476 134 G N -0.560 108.245 108.800 0.008 0.000 2.553 134 G HA2 -0.023 3.937 3.960 0.000 0.000 0.278 134 G HA3 -0.023 3.937 3.960 0.000 0.000 0.278 134 G C 0.909 175.794 174.900 -0.025 0.000 1.349 134 G CA -0.490 44.614 45.100 0.007 0.000 1.037 134 G HN 0.215 nan 8.290 nan 0.000 0.508 135 N N -1.174 117.511 118.700 -0.025 0.000 2.309 135 N HA -0.092 4.648 4.740 0.000 0.000 0.182 135 N C 1.950 177.373 175.510 -0.145 0.000 1.018 135 N CA 0.525 53.544 53.050 -0.051 0.000 0.876 135 N CB -0.016 38.462 38.487 -0.015 0.000 0.972 135 N HN 0.368 nan 8.380 nan 0.000 0.434 136 I N 0.390 120.834 120.570 -0.210 0.000 2.260 136 I HA -0.111 4.059 4.170 0.000 0.000 0.237 136 I C 1.865 177.698 176.117 -0.475 0.000 1.075 136 I CA 0.825 61.880 61.300 -0.408 0.000 1.376 136 I CB -0.276 37.374 38.000 -0.584 0.000 1.107 136 I HN 0.047 nan 8.210 nan 0.000 0.420 137 L N 0.237 121.251 121.223 -0.347 0.000 2.275 137 L HA -0.043 4.297 4.340 0.000 0.000 0.215 137 L C 2.175 178.896 176.870 -0.247 0.000 1.119 137 L CA 1.102 55.738 54.840 -0.340 0.000 0.790 137 L CB -0.881 41.077 42.059 -0.168 0.000 0.919 137 L HN 0.405 nan 8.230 nan 0.000 0.443 138 G N -2.694 106.017 108.800 -0.148 0.000 2.920 138 G HA2 -0.084 3.876 3.960 0.000 0.000 0.208 138 G HA3 -0.084 3.876 3.960 0.000 0.000 0.208 138 G C 0.320 175.241 174.900 0.035 0.000 1.159 138 G CA -0.260 44.819 45.100 -0.035 0.000 0.784 138 G HN 0.539 nan 8.290 nan 0.000 0.535 139 H N -0.343 118.669 119.070 -0.098 0.000 2.672 139 H HA -0.114 4.442 4.556 0.000 0.000 0.325 139 H C 0.770 176.074 175.328 -0.040 0.000 1.158 139 H CA 1.306 57.305 56.048 -0.082 0.000 1.134 139 H CB -1.087 28.627 29.762 -0.079 0.000 1.553 139 H HN 0.508 nan 8.280 nan 0.000 0.419 140 K N 0.497 120.916 120.400 0.030 0.000 2.358 140 K HA 0.254 4.574 4.320 0.000 0.000 0.200 140 K C 0.907 177.533 176.600 0.044 0.000 1.030 140 K CA -0.087 56.223 56.287 0.038 0.000 1.097 140 K CB 1.102 33.614 32.500 0.019 0.000 0.862 140 K HN 0.171 nan 8.250 nan 0.000 0.534 141 L N 2.422 123.667 121.223 0.036 0.000 2.349 141 L HA 0.173 4.513 4.340 0.000 0.000 0.275 141 L C 0.482 177.422 176.870 0.116 0.000 1.115 141 L CA -0.179 54.696 54.840 0.058 0.000 0.820 141 L CB 0.511 42.569 42.059 -0.001 0.000 1.135 141 L HN 0.122 nan 8.230 nan 0.000 0.445 142 E N 1.322 121.598 120.200 0.126 0.000 2.404 142 E HA -0.047 4.304 4.350 0.000 0.000 0.261 142 E C -0.963 175.776 176.600 0.231 0.000 1.074 142 E CA -0.111 56.385 56.400 0.161 0.000 0.917 142 E CB 0.641 30.419 29.700 0.129 0.000 0.965 142 E HN 0.345 nan 8.360 nan 0.000 0.433 143 Y N 4.042 124.411 120.300 0.114 0.000 2.724 143 Y HA 0.103 4.653 4.550 0.000 0.000 0.332 143 Y C -0.765 175.219 175.900 0.139 0.000 1.276 143 Y CA -0.256 57.925 58.100 0.134 0.000 1.597 143 Y CB -0.748 37.772 38.460 0.100 0.000 1.584 143 Y HN 0.499 nan 8.280 nan 0.000 0.478 144 N N 0.807 119.557 118.700 0.083 0.000 3.308 144 N HA 0.405 5.145 4.740 0.000 0.000 0.276 144 N C -2.338 173.295 175.510 0.205 0.000 1.533 144 N CA -1.031 52.075 53.050 0.093 0.000 0.878 144 N CB 1.347 39.900 38.487 0.110 0.000 1.566 144 N HN 0.110 nan 8.380 nan 0.000 0.546 145 Y N -0.794 119.536 120.300 0.050 0.000 2.424 145 Y HA 0.427 4.977 4.550 0.000 0.000 0.323 145 Y C -1.406 174.557 175.900 0.104 0.000 1.174 145 Y CA -0.724 57.434 58.100 0.097 0.000 1.060 145 Y CB 1.633 40.133 38.460 0.067 0.000 1.314 145 Y HN 0.599 nan 8.280 nan 0.000 0.439 146 N N 1.307 120.018 118.700 0.018 0.000 2.458 146 N HA 0.284 5.024 4.740 0.000 0.000 0.271 146 N C -0.810 174.761 175.510 0.101 0.000 1.210 146 N CA -0.397 52.655 53.050 0.003 0.000 0.978 146 N CB 1.826 40.208 38.487 -0.175 0.000 1.206 146 N HN 0.492 nan 8.380 nan 0.000 0.536 147 S N -0.448 115.212 115.700 -0.067 0.000 2.537 147 S HA 0.323 4.793 4.470 0.000 0.000 0.275 147 S C -1.017 173.405 174.600 -0.297 0.000 1.272 147 S CA -0.296 57.895 58.200 -0.015 0.000 1.050 147 S CB -0.016 63.175 63.200 -0.015 0.000 0.961 147 S HN 0.459 nan 8.310 nan 0.000 0.496 148 H N 2.038 121.105 119.070 -0.005 0.000 2.865 148 H HA 0.433 4.989 4.556 0.000 0.000 0.372 148 H C -0.678 174.624 175.328 -0.044 0.000 1.173 148 H CA -0.734 55.282 56.048 -0.053 0.000 1.147 148 H CB 1.164 30.869 29.762 -0.095 0.000 1.805 148 H HN 0.665 nan 8.280 nan 0.000 0.553 149 N N 0.424 119.158 118.700 0.058 0.000 2.419 149 N HA 0.410 5.150 4.740 0.000 0.000 0.277 149 N C -1.234 174.346 175.510 0.116 0.000 1.006 149 N CA -0.583 52.528 53.050 0.102 0.000 0.923 149 N CB 1.952 40.457 38.487 0.031 0.000 1.140 149 N HN 0.083 nan 8.380 nan 0.000 0.488 150 V N 3.581 123.559 119.914 0.106 0.000 2.328 150 V HA 0.190 4.310 4.120 0.000 0.000 0.278 150 V C -0.631 175.649 176.094 0.310 0.000 1.021 150 V CA -0.526 61.780 62.300 0.010 0.000 0.838 150 V CB -0.140 31.512 31.823 -0.285 0.000 0.999 150 V HN 0.635 nan 8.190 nan 0.000 0.447 151 Y N 5.298 125.650 120.300 0.086 0.000 2.336 151 Y HA 0.515 5.065 4.550 0.000 0.000 0.335 151 Y C 0.331 176.241 175.900 0.017 0.000 1.046 151 Y CA -0.567 57.565 58.100 0.053 0.000 1.198 151 Y CB 1.268 39.752 38.460 0.040 0.000 1.182 151 Y HN 0.462 nan 8.280 nan 0.000 0.502 152 I N 6.004 126.559 120.570 -0.024 0.000 2.433 152 I HA 0.395 4.565 4.170 0.000 0.000 0.292 152 I C -0.378 175.693 176.117 -0.076 0.000 1.001 152 I CA -0.716 60.524 61.300 -0.100 0.000 1.119 152 I CB 1.403 39.204 38.000 -0.332 0.000 1.289 152 I HN 0.552 nan 8.210 nan 0.000 0.438 153 M N 4.389 123.977 119.600 -0.020 0.000 2.619 153 M HA 0.814 5.295 4.480 0.000 0.000 0.297 153 M C -0.902 175.381 176.300 -0.029 0.000 1.229 153 M CA -0.840 54.463 55.300 0.004 0.000 0.860 153 M CB 2.070 34.687 32.600 0.028 0.000 1.741 153 M HN 0.472 nan 8.290 nan 0.000 0.462 154 A N 0.969 123.785 122.820 -0.006 0.000 2.407 154 A HA 0.354 4.674 4.320 0.000 0.000 0.248 154 A C -0.592 176.964 177.584 -0.047 0.000 1.082 154 A CA -0.025 51.987 52.037 -0.042 0.000 0.785 154 A CB 0.096 19.099 19.000 0.004 0.000 1.020 154 A HN 0.826 nan 8.150 nan 0.000 0.489 155 D N 1.210 121.562 120.400 -0.080 0.000 2.412 155 D HA 0.221 4.861 4.640 0.000 0.000 0.276 155 D C 0.763 177.039 176.300 -0.040 0.000 1.196 155 D CA -0.428 53.541 54.000 -0.052 0.000 0.905 155 D CB 1.044 41.805 40.800 -0.065 0.000 1.081 155 D HN 0.518 nan 8.370 nan 0.000 0.502 156 K N 1.637 122.027 120.400 -0.016 0.000 2.057 156 K HA -0.165 4.155 4.320 0.000 0.000 0.207 156 K C 1.481 178.083 176.600 0.003 0.000 1.049 156 K CA 1.593 57.878 56.287 -0.003 0.000 0.931 156 K CB 0.226 32.730 32.500 0.006 0.000 0.714 156 K HN 0.091 nan 8.250 nan 0.000 0.440 157 Q N 0.579 120.380 119.800 0.003 0.000 2.181 157 Q HA -0.094 4.246 4.340 0.000 0.000 0.205 157 Q C 1.184 177.190 176.000 0.010 0.000 0.980 157 Q CA 1.529 57.336 55.803 0.008 0.000 0.862 157 Q CB -0.003 28.740 28.738 0.007 0.000 0.905 157 Q HN 0.211 nan 8.270 nan 0.000 0.429 158 K N 0.099 120.501 120.400 0.003 0.000 2.410 158 K HA 0.093 4.413 4.320 0.000 0.000 0.200 158 K C -0.083 176.528 176.600 0.017 0.000 1.023 158 K CA 0.005 56.297 56.287 0.009 0.000 1.149 158 K CB 0.116 32.617 32.500 0.002 0.000 0.859 158 K HN 0.096 nan 8.250 nan 0.000 0.514 159 N N 0.077 118.787 118.700 0.018 0.000 2.710 159 N HA -0.204 4.536 4.740 0.000 0.000 0.249 159 N C -0.248 175.293 175.510 0.052 0.000 1.059 159 N CA 1.145 54.222 53.050 0.045 0.000 0.720 159 N CB -0.963 37.567 38.487 0.072 0.000 0.983 159 N HN 0.444 nan 8.380 nan 0.000 0.544 160 G N -1.277 107.470 108.800 -0.088 0.000 2.896 160 G HA2 0.694 4.654 3.960 0.000 0.000 0.247 160 G HA3 0.694 4.654 3.960 0.000 0.000 0.247 160 G C -0.685 173.906 174.900 -0.515 0.000 1.187 160 G CA -0.271 44.600 45.100 -0.381 0.000 0.837 160 G HN 0.532 nan 8.290 nan 0.000 0.559 161 I N -2.528 117.643 120.570 -0.664 0.000 2.892 161 I HA 0.809 4.979 4.170 0.000 0.000 0.306 161 I C -1.169 174.807 176.117 -0.235 0.000 1.078 161 I CA -1.155 59.872 61.300 -0.455 0.000 1.032 161 I CB 2.605 40.239 38.000 -0.611 0.000 1.229 161 I HN 0.217 nan 8.210 nan 0.000 0.435 162 K N 2.868 123.196 120.400 -0.119 0.000 2.345 162 K HA 0.778 5.098 4.320 0.000 0.000 0.255 162 K C -1.549 175.063 176.600 0.020 0.000 0.934 162 K CA -0.749 55.525 56.287 -0.023 0.000 0.801 162 K CB 2.723 35.228 32.500 0.009 0.000 1.137 162 K HN 0.493 nan 8.250 nan 0.000 0.424 163 V N 2.744 122.700 119.914 0.071 0.000 2.709 163 V HA 0.443 4.563 4.120 0.000 0.000 0.308 163 V C -0.771 175.388 176.094 0.108 0.000 1.062 163 V CA -0.990 61.395 62.300 0.140 0.000 0.901 163 V CB 1.999 33.958 31.823 0.227 0.000 1.003 163 V HN 0.838 nan 8.190 nan 0.000 0.425 164 N N 3.389 122.173 118.700 0.141 0.000 2.324 164 N HA 0.710 5.450 4.740 0.000 0.000 0.285 164 N C -1.741 173.827 175.510 0.097 0.000 1.076 164 N CA -0.190 52.813 53.050 -0.078 0.000 0.864 164 N CB 3.014 41.385 38.487 -0.192 0.000 1.632 164 N HN 0.612 nan 8.380 nan 0.000 0.478 165 F N -0.180 119.645 119.950 -0.208 0.000 2.807 165 F HA 0.512 5.039 4.527 0.000 0.000 0.316 165 F C -1.569 174.105 175.800 -0.209 0.000 1.162 165 F CA -1.036 56.832 58.000 -0.221 0.000 0.910 165 F CB 1.164 40.061 39.000 -0.173 0.000 1.314 165 F HN 0.275 nan 8.300 nan 0.000 0.454 166 K N 2.222 122.631 120.400 0.014 0.000 2.579 166 K HA 0.557 4.877 4.320 0.000 0.000 0.250 166 K C -1.482 175.135 176.600 0.028 0.000 0.952 166 K CA -0.574 55.683 56.287 -0.050 0.000 0.857 166 K CB 1.029 33.488 32.500 -0.068 0.000 1.123 166 K HN 0.656 nan 8.250 nan 0.000 0.433 167 I N 3.927 124.433 120.570 -0.106 0.000 2.529 167 I HA 0.178 4.348 4.170 0.000 0.000 0.284 167 I C 0.318 176.320 176.117 -0.191 0.000 1.082 167 I CA -0.163 60.953 61.300 -0.307 0.000 1.406 167 I CB 1.063 38.728 38.000 -0.558 0.000 1.405 167 I HN 0.572 nan 8.210 nan 0.000 0.548 168 R N 5.535 126.037 120.500 0.004 0.000 2.239 168 R HA 0.325 4.665 4.340 0.000 0.000 0.332 168 R C -0.707 175.498 176.300 -0.158 0.000 0.988 168 R CA -0.589 55.480 56.100 -0.052 0.000 0.859 168 R CB 0.781 31.070 30.300 -0.018 0.000 1.148 168 R HN 0.472 nan 8.270 nan 0.000 0.482 169 H N 2.257 121.332 119.070 0.007 0.000 2.556 169 H HA 0.184 4.740 4.556 0.000 0.000 0.310 169 H C -0.145 175.195 175.328 0.020 0.000 1.057 169 H CA -0.756 55.288 56.048 -0.007 0.000 1.264 169 H CB 0.950 30.752 29.762 0.067 0.000 1.404 169 H HN 0.347 nan 8.280 nan 0.000 0.462 170 N N 3.244 122.021 118.700 0.127 0.000 2.492 170 N HA 0.022 4.762 4.740 0.000 0.000 0.262 170 N C 0.373 175.943 175.510 0.099 0.000 1.202 170 N CA -0.060 53.044 53.050 0.090 0.000 0.926 170 N CB 0.950 39.477 38.487 0.068 0.000 1.078 170 N HN 0.432 nan 8.380 nan 0.000 0.454 171 I N 1.324 121.941 120.570 0.078 0.000 2.577 171 I HA 0.073 4.243 4.170 0.000 0.000 0.305 171 I C 1.884 178.036 176.117 0.058 0.000 0.986 171 I CA -0.572 60.769 61.300 0.067 0.000 1.189 171 I CB 1.224 39.259 38.000 0.058 0.000 1.355 171 I HN 0.645 nan 8.210 nan 0.000 0.476 172 E N 2.167 122.400 120.200 0.055 0.000 2.265 172 E HA -0.234 4.116 4.350 0.000 0.000 0.196 172 E C 0.425 177.049 176.600 0.040 0.000 0.996 172 E CA 1.228 57.658 56.400 0.051 0.000 0.832 172 E CB -0.107 29.623 29.700 0.049 0.000 0.756 172 E HN 0.686 nan 8.360 nan 0.000 0.491 173 D N -0.150 120.272 120.400 0.036 0.000 2.328 173 D HA 0.071 4.711 4.640 0.000 0.000 0.221 173 D C 1.319 177.635 176.300 0.027 0.000 1.072 173 D CA 0.546 54.564 54.000 0.029 0.000 0.850 173 D CB 0.450 41.266 40.800 0.026 0.000 0.922 173 D HN 0.350 nan 8.370 nan 0.000 0.516 174 G N 0.188 109.006 108.800 0.031 0.000 2.176 174 G HA2 -0.274 3.686 3.960 0.000 0.000 0.232 174 G HA3 -0.274 3.686 3.960 0.000 0.000 0.232 174 G C 0.439 175.355 174.900 0.027 0.000 0.986 174 G CA 0.395 45.511 45.100 0.028 0.000 0.643 174 G HN 0.791 nan 8.290 nan 0.000 0.522 175 S N -1.020 114.699 115.700 0.031 0.000 2.686 175 S HA 0.808 5.278 4.470 0.000 0.000 0.270 175 S C -0.015 174.609 174.600 0.041 0.000 1.194 175 S CA -0.158 58.060 58.200 0.031 0.000 0.990 175 S CB 2.509 65.728 63.200 0.031 0.000 1.029 175 S HN 1.057 nan 8.310 nan 0.000 0.560 176 V N 1.735 121.674 119.914 0.042 0.000 2.540 176 V HA 0.508 4.629 4.120 0.000 0.000 0.302 176 V C -0.647 175.493 176.094 0.078 0.000 1.035 176 V CA -0.632 61.702 62.300 0.056 0.000 0.873 176 V CB 1.524 33.365 31.823 0.031 0.000 0.992 176 V HN 0.944 nan 8.190 nan 0.000 0.428 177 Q N 4.169 124.045 119.800 0.126 0.000 2.340 177 Q HA 0.584 4.925 4.340 0.000 0.000 0.259 177 Q C -1.229 174.887 176.000 0.193 0.000 0.964 177 Q CA -0.081 55.824 55.803 0.170 0.000 0.900 177 Q CB 1.222 30.090 28.738 0.218 0.000 1.228 177 Q HN 0.698 nan 8.270 nan 0.000 0.449 178 L N 2.461 123.765 121.223 0.135 0.000 2.375 178 L HA 0.801 5.141 4.340 0.000 0.000 0.271 178 L C -0.214 176.702 176.870 0.077 0.000 1.107 178 L CA -0.936 53.950 54.840 0.076 0.000 0.806 178 L CB 1.376 43.453 42.059 0.030 0.000 1.146 178 L HN 0.783 nan 8.230 nan 0.000 0.447 179 A N 1.494 124.291 122.820 -0.037 0.000 2.522 179 A HA 0.372 4.693 4.320 0.000 0.000 0.285 179 A C -1.183 176.329 177.584 -0.121 0.000 1.198 179 A CA -0.536 51.346 52.037 -0.259 0.000 0.742 179 A CB 0.701 19.532 19.000 -0.283 0.000 1.176 179 A HN 0.615 nan 8.150 nan 0.000 0.444 180 D N 1.466 121.796 120.400 -0.116 0.000 2.295 180 D HA 0.400 5.040 4.640 0.000 0.000 0.248 180 D C -0.639 175.590 176.300 -0.119 0.000 1.154 180 D CA 0.425 54.392 54.000 -0.054 0.000 0.857 180 D CB 0.354 41.202 40.800 0.080 0.000 1.117 180 D HN 0.536 nan 8.370 nan 0.000 0.468 181 H N 2.875 121.603 119.070 -0.569 0.000 2.519 181 H HA 0.292 4.848 4.556 0.000 0.000 0.316 181 H C -0.744 174.168 175.328 -0.694 0.000 1.065 181 H CA -0.263 55.394 56.048 -0.652 0.000 1.264 181 H CB 0.376 29.353 29.762 -1.308 0.000 1.413 181 H HN 0.313 nan 8.280 nan 0.000 0.465 182 Y N 1.897 122.133 120.300 -0.107 0.000 2.328 182 Y HA 0.303 4.854 4.550 0.000 0.000 0.337 182 Y C 0.243 176.133 175.900 -0.016 0.000 0.966 182 Y CA -0.557 57.528 58.100 -0.024 0.000 1.136 182 Y CB 1.387 39.882 38.460 0.059 0.000 1.170 182 Y HN 0.551 nan 8.280 nan 0.000 0.470 183 Q N 2.979 122.842 119.800 0.106 0.000 2.372 183 Q HA 0.572 4.912 4.340 0.000 0.000 0.273 183 Q C -1.776 174.287 176.000 0.104 0.000 1.078 183 Q CA -1.042 54.831 55.803 0.117 0.000 0.806 183 Q CB 2.406 31.240 28.738 0.160 0.000 1.332 183 Q HN 0.724 nan 8.270 nan 0.000 0.435 184 Q N 1.917 121.773 119.800 0.094 0.000 2.359 184 Q HA 0.511 4.851 4.340 0.000 0.000 0.274 184 Q C -1.803 174.227 176.000 0.051 0.000 1.074 184 Q CA -0.478 55.352 55.803 0.046 0.000 0.810 184 Q CB 2.110 30.876 28.738 0.047 0.000 1.342 184 Q HN 0.710 nan 8.270 nan 0.000 0.427 185 N N 1.596 120.270 118.700 -0.044 0.000 2.295 185 N HA 0.576 5.316 4.740 0.000 0.000 0.293 185 N C -1.578 173.904 175.510 -0.046 0.000 1.040 185 N CA -0.436 52.605 53.050 -0.016 0.000 0.840 185 N CB 2.173 40.557 38.487 -0.171 0.000 1.468 185 N HN 0.714 nan 8.380 nan 0.000 0.478 186 T N -1.373 113.289 114.554 0.181 0.000 2.916 186 T HA 0.479 4.830 4.350 0.000 0.000 0.298 186 T C -3.115 171.799 174.700 0.357 0.000 1.031 186 T CA -1.969 60.260 62.100 0.214 0.000 0.993 186 T CB 2.302 71.245 68.868 0.125 0.000 1.045 186 T HN 0.118 nan 8.240 nan 0.000 0.454 187 P HA 0.316 nan 4.420 nan 0.000 0.269 187 P C 0.606 178.018 177.300 0.187 0.000 1.209 187 P CA -0.461 62.805 63.100 0.277 0.000 0.776 187 P CB 0.838 32.651 31.700 0.189 0.000 0.876 188 I N 0.473 121.135 120.570 0.153 0.000 2.400 188 I HA 0.016 4.186 4.170 0.000 0.000 0.248 188 I C 1.658 177.821 176.117 0.077 0.000 1.109 188 I CA 0.958 62.321 61.300 0.105 0.000 1.425 188 I CB -0.569 37.481 38.000 0.084 0.000 1.094 188 I HN 0.422 nan 8.210 nan 0.000 0.425 189 G N 0.605 109.446 108.800 0.068 0.000 2.588 189 G HA2 0.127 4.087 3.960 0.000 0.000 0.281 189 G HA3 0.127 4.087 3.960 0.000 0.000 0.281 189 G C -0.257 174.671 174.900 0.047 0.000 1.236 189 G CA -0.101 45.028 45.100 0.048 0.000 0.969 189 G HN 0.341 nan 8.290 nan 0.000 0.504 190 D N -1.276 119.144 120.400 0.034 0.000 2.379 190 D HA 0.198 4.839 4.640 0.000 0.000 0.208 190 D C 1.435 177.749 176.300 0.024 0.000 1.065 190 D CA 0.143 54.161 54.000 0.031 0.000 0.848 190 D CB 0.146 40.961 40.800 0.025 0.000 0.949 190 D HN 0.558 nan 8.370 nan 0.000 0.509 191 G N 1.776 110.586 108.800 0.016 0.000 2.614 191 G HA2 0.315 4.275 3.960 0.000 0.000 0.239 191 G HA3 0.315 4.275 3.960 0.000 0.000 0.239 191 G C -1.906 172.997 174.900 0.007 0.000 1.240 191 G CA -0.891 44.212 45.100 0.006 0.000 0.842 191 G HN 0.023 nan 8.290 nan 0.000 0.584 192 P HA 0.273 nan 4.420 nan 0.000 0.271 192 P C -0.031 177.260 177.300 -0.016 0.000 1.218 192 P CA -0.131 62.969 63.100 -0.000 0.000 0.780 192 P CB 1.348 33.044 31.700 -0.008 0.000 0.901 193 V N 0.492 120.404 119.914 -0.003 0.000 3.113 193 V HA 0.546 4.666 4.120 0.000 0.000 0.316 193 V C -0.325 175.767 176.094 -0.005 0.000 1.125 193 V CA -1.327 60.950 62.300 -0.038 0.000 1.026 193 V CB 1.590 33.390 31.823 -0.038 0.000 1.080 193 V HN 0.280 nan 8.190 nan 0.000 0.444 194 L N 2.371 123.574 121.223 -0.033 0.000 2.260 194 L HA 0.474 4.814 4.340 0.000 0.000 0.289 194 L C -0.511 176.407 176.870 0.079 0.000 1.057 194 L CA -0.262 54.562 54.840 -0.027 0.000 0.811 194 L CB 1.028 43.019 42.059 -0.113 0.000 1.184 194 L HN 0.497 nan 8.230 nan 0.000 0.429 195 L N 6.388 127.645 121.223 0.056 0.000 2.257 195 L HA 0.457 4.797 4.340 0.000 0.000 0.290 195 L C -1.905 175.005 176.870 0.066 0.000 1.044 195 L CA -1.728 53.151 54.840 0.065 0.000 0.810 195 L CB 1.142 43.225 42.059 0.040 0.000 1.193 195 L HN 0.400 nan 8.230 nan 0.000 0.425 196 P HA 0.245 nan 4.420 nan 0.000 0.282 196 P C -1.053 176.423 177.300 0.294 0.000 1.259 196 P CA -0.651 62.609 63.100 0.267 0.000 0.826 196 P CB 1.291 33.196 31.700 0.342 0.000 1.064 197 D N 0.614 121.274 120.400 0.433 0.000 2.360 197 D HA 0.104 4.744 4.640 0.000 0.000 0.242 197 D C 0.296 176.728 176.300 0.220 0.000 1.184 197 D CA 0.187 54.333 54.000 0.243 0.000 0.930 197 D CB 0.030 40.976 40.800 0.244 0.000 1.161 197 D HN 0.239 nan 8.370 nan 0.000 0.447 198 N N 1.785 120.576 118.700 0.150 0.000 2.412 198 N HA 0.044 4.784 4.740 0.000 0.000 0.258 198 N C 0.150 175.746 175.510 0.143 0.000 1.236 198 N CA 0.549 53.667 53.050 0.112 0.000 0.882 198 N CB 0.161 38.676 38.487 0.048 0.000 1.066 198 N HN 0.475 nan 8.380 nan 0.000 0.465 199 H N -0.745 118.288 119.070 -0.063 0.000 2.883 199 H HA 0.405 4.961 4.556 0.000 0.000 0.277 199 H C -1.303 173.989 175.328 -0.061 0.000 1.451 199 H CA -0.855 55.121 56.048 -0.120 0.000 1.157 199 H CB 0.641 30.288 29.762 -0.191 0.000 1.851 199 H HN 0.513 nan 8.280 nan 0.000 0.566 200 Y N -0.381 119.801 120.300 -0.196 0.000 2.609 200 Y HA 0.711 5.262 4.550 0.000 0.000 0.342 200 Y C -1.725 174.127 175.900 -0.080 0.000 1.058 200 Y CA -1.468 56.505 58.100 -0.211 0.000 1.055 200 Y CB 1.531 39.849 38.460 -0.236 0.000 1.292 200 Y HN 0.517 nan 8.280 nan 0.000 0.476 201 L N 2.585 123.883 121.223 0.125 0.000 2.322 201 L HA 0.541 4.881 4.340 0.000 0.000 0.281 201 L C -0.144 176.827 176.870 0.167 0.000 1.014 201 L CA -0.990 53.872 54.840 0.036 0.000 0.815 201 L CB 2.001 44.053 42.059 -0.012 0.000 1.247 201 L HN 0.807 nan 8.230 nan 0.000 0.421 202 S N 1.856 117.637 115.700 0.134 0.000 2.438 202 S HA 0.556 5.026 4.470 0.000 0.000 0.293 202 S C -0.151 174.504 174.600 0.092 0.000 1.141 202 S CA -0.502 57.793 58.200 0.159 0.000 1.080 202 S CB 0.577 63.879 63.200 0.171 0.000 0.978 202 S HN 0.679 nan 8.310 nan 0.000 0.479 203 T N 2.956 117.565 114.554 0.091 0.000 2.856 203 T HA 0.631 4.981 4.350 0.000 0.000 0.283 203 T C -0.949 173.838 174.700 0.145 0.000 1.008 203 T CA -0.874 61.284 62.100 0.097 0.000 0.997 203 T CB 1.444 70.341 68.868 0.049 0.000 0.992 203 T HN 0.637 nan 8.240 nan 0.000 0.454 204 Q N 1.295 121.198 119.800 0.172 0.000 2.372 204 Q HA 0.645 4.985 4.340 0.000 0.000 0.273 204 Q C -1.324 174.779 176.000 0.172 0.000 1.078 204 Q CA -1.022 54.898 55.803 0.195 0.000 0.806 204 Q CB 2.789 31.651 28.738 0.206 0.000 1.332 204 Q HN 0.780 nan 8.270 nan 0.000 0.435 205 S N 0.786 116.579 115.700 0.155 0.000 2.571 205 S HA 0.736 5.206 4.470 0.000 0.000 0.284 205 S C -1.326 173.308 174.600 0.057 0.000 1.128 205 S CA -0.726 57.495 58.200 0.036 0.000 0.970 205 S CB 1.787 64.886 63.200 -0.169 0.000 1.039 205 S HN 0.652 nan 8.310 nan 0.000 0.485 206 A N 3.669 126.494 122.820 0.008 0.000 2.319 206 A HA 0.769 5.090 4.320 0.000 0.000 0.310 206 A C -0.760 176.794 177.584 -0.050 0.000 1.152 206 A CA -0.647 51.397 52.037 0.011 0.000 0.783 206 A CB 0.409 19.433 19.000 0.039 0.000 1.184 206 A HN 0.785 nan 8.150 nan 0.000 0.474 207 L N 2.600 123.767 121.223 -0.094 0.000 2.309 207 L HA 0.748 5.088 4.340 0.000 0.000 0.282 207 L C 0.470 177.323 176.870 -0.027 0.000 1.036 207 L CA -0.394 54.326 54.840 -0.201 0.000 0.806 207 L CB 1.604 43.284 42.059 -0.631 0.000 1.220 207 L HN 0.895 nan 8.230 nan 0.000 0.429 208 S N 1.692 117.444 115.700 0.088 0.000 2.752 208 S HA 0.686 5.156 4.470 0.000 0.000 0.284 208 S C -1.244 173.411 174.600 0.092 0.000 1.189 208 S CA -1.130 57.174 58.200 0.172 0.000 0.835 208 S CB 2.585 65.824 63.200 0.065 0.000 1.192 208 S HN 0.406 nan 8.310 nan 0.000 0.506 209 K N 0.830 121.240 120.400 0.016 0.000 2.328 209 K HA 0.496 4.816 4.320 0.000 0.000 0.246 209 K C -1.713 174.955 176.600 0.114 0.000 0.955 209 K CA -0.515 55.740 56.287 -0.053 0.000 0.817 209 K CB 1.814 34.280 32.500 -0.056 0.000 1.208 209 K HN 0.792 nan 8.250 nan 0.000 0.432 210 D N 3.268 123.888 120.400 0.367 0.000 2.313 210 D HA 0.143 4.783 4.640 0.000 0.000 0.239 210 D C -1.455 174.899 176.300 0.090 0.000 1.142 210 D CA -2.093 52.012 54.000 0.175 0.000 0.847 210 D CB 1.243 42.123 40.800 0.132 0.000 1.082 210 D HN 0.094 nan 8.370 nan 0.000 0.480 211 P HA -0.070 nan 4.420 nan 0.000 0.226 211 P C 0.191 177.474 177.300 -0.029 0.000 1.153 211 P CA 0.728 63.831 63.100 0.006 0.000 0.777 211 P CB 0.322 32.024 31.700 0.004 0.000 0.794 212 N N -0.582 118.090 118.700 -0.046 0.000 2.398 212 N HA -0.008 4.732 4.740 0.000 0.000 0.188 212 N C 0.315 175.756 175.510 -0.115 0.000 1.122 212 N CA 0.033 53.044 53.050 -0.066 0.000 0.866 212 N CB -0.048 38.408 38.487 -0.053 0.000 0.970 212 N HN 0.092 nan 8.380 nan 0.000 0.462 213 E N 0.702 120.785 120.200 -0.196 0.000 2.115 213 E HA 0.189 4.539 4.350 0.000 0.000 0.282 213 E C 0.030 176.428 176.600 -0.337 0.000 0.987 213 E CA -0.179 56.011 56.400 -0.351 0.000 0.797 213 E CB 0.899 30.153 29.700 -0.742 0.000 1.086 213 E HN -0.077 nan 8.360 nan 0.000 0.397 214 K N 2.481 122.760 120.400 -0.202 0.000 2.314 214 K HA 0.167 4.487 4.320 0.000 0.000 0.198 214 K C 0.182 176.728 176.600 -0.090 0.000 1.045 214 K CA 0.270 56.484 56.287 -0.122 0.000 0.988 214 K CB 0.258 32.716 32.500 -0.070 0.000 0.783 214 K HN 0.308 nan 8.250 nan 0.000 0.484 215 R N 1.166 121.604 120.500 -0.104 0.000 2.637 215 R HA 0.069 4.409 4.340 0.000 0.000 0.269 215 R C -0.281 176.076 176.300 0.095 0.000 1.089 215 R CA -0.425 55.676 56.100 0.001 0.000 1.177 215 R CB 0.225 30.542 30.300 0.028 0.000 1.091 215 R HN -0.059 nan 8.270 nan 0.000 0.540 216 D N 1.655 122.185 120.400 0.217 0.000 2.401 216 D HA 0.009 4.649 4.640 0.000 0.000 0.254 216 D C -0.610 176.040 176.300 0.584 0.000 1.192 216 D CA 0.593 54.838 54.000 0.408 0.000 0.885 216 D CB 0.233 41.255 40.800 0.369 0.000 1.147 216 D HN 0.518 nan 8.370 nan 0.000 0.478 217 H N 1.718 120.862 119.070 0.123 0.000 2.990 217 H HA 0.545 5.101 4.556 0.000 0.000 0.336 217 H C -1.651 173.110 175.328 -0.945 0.000 1.306 217 H CA -1.198 54.670 56.048 -0.298 0.000 1.118 217 H CB 0.816 30.492 29.762 -0.143 0.000 1.856 217 H HN 0.406 nan 8.280 nan 0.000 0.538 218 M N 2.138 121.046 119.600 -1.153 0.000 2.324 218 M HA 0.467 4.948 4.480 0.000 0.000 0.288 218 M C -1.993 174.113 176.300 -0.323 0.000 1.097 218 M CA -0.788 54.009 55.300 -0.840 0.000 0.928 218 M CB 2.084 34.166 32.600 -0.863 0.000 1.648 218 M HN 0.381 nan 8.290 nan 0.000 0.460 219 V N 5.142 124.927 119.914 -0.216 0.000 2.427 219 V HA 0.583 4.703 4.120 0.000 0.000 0.286 219 V C -0.886 175.178 176.094 -0.050 0.000 1.034 219 V CA -0.683 61.554 62.300 -0.105 0.000 0.893 219 V CB 1.524 33.301 31.823 -0.076 0.000 0.982 219 V HN 0.760 nan 8.190 nan 0.000 0.452 220 L N 6.199 127.408 121.223 -0.023 0.000 2.385 220 L HA 0.721 5.061 4.340 0.000 0.000 0.273 220 L C -1.307 175.526 176.870 -0.061 0.000 0.990 220 L CA -0.403 54.435 54.840 -0.003 0.000 0.821 220 L CB 1.729 43.875 42.059 0.146 0.000 1.279 220 L HN 0.546 nan 8.230 nan 0.000 0.412 221 L N 3.930 125.103 121.223 -0.082 0.000 2.362 221 L HA 0.701 5.041 4.340 0.000 0.000 0.275 221 L C -0.889 175.893 176.870 -0.148 0.000 0.998 221 L CA -0.043 54.712 54.840 -0.142 0.000 0.820 221 L CB 1.811 43.791 42.059 -0.132 0.000 1.270 221 L HN 0.694 nan 8.230 nan 0.000 0.415 222 E N 4.172 124.239 120.200 -0.222 0.000 2.288 222 E HA 0.641 4.991 4.350 0.000 0.000 0.268 222 E C -1.547 174.880 176.600 -0.288 0.000 0.885 222 E CA -0.427 55.882 56.400 -0.151 0.000 0.767 222 E CB 2.517 32.172 29.700 -0.076 0.000 1.220 222 E HN 0.425 nan 8.360 nan 0.000 0.427 223 F N 0.399 120.364 119.950 0.026 0.000 2.520 223 F HA 0.694 5.222 4.527 0.000 0.000 0.322 223 F C -0.279 175.539 175.800 0.031 0.000 1.103 223 F CA -0.837 57.186 58.000 0.039 0.000 0.926 223 F CB 2.156 41.182 39.000 0.042 0.000 1.154 223 F HN 0.248 nan 8.300 nan 0.000 0.453 224 V N 2.081 122.124 119.914 0.215 0.000 2.733 224 V HA 0.624 4.744 4.120 0.000 0.000 0.306 224 V C -0.792 175.344 176.094 0.070 0.000 1.084 224 V CA -0.643 61.721 62.300 0.107 0.000 0.905 224 V CB 2.262 34.112 31.823 0.045 0.000 1.010 224 V HN 0.785 nan 8.190 nan 0.000 0.424 225 T N 3.414 117.972 114.554 0.007 0.000 2.928 225 T HA 0.692 5.042 4.350 0.000 0.000 0.296 225 T C -0.032 174.550 174.700 -0.197 0.000 1.000 225 T CA -0.261 61.795 62.100 -0.073 0.000 0.989 225 T CB 1.772 70.623 68.868 -0.029 0.000 1.005 225 T HN 0.999 nan 8.240 nan 0.000 0.442 226 A N 2.411 124.992 122.820 -0.399 0.000 2.371 226 A HA 0.885 5.206 4.320 0.000 0.000 0.257 226 A C 0.308 177.614 177.584 -0.464 0.000 1.089 226 A CA -0.230 51.474 52.037 -0.554 0.000 0.794 226 A CB 0.124 18.381 19.000 -1.237 0.000 1.029 226 A HN 1.281 nan 8.150 nan 0.000 0.488 227 A N -0.350 122.120 122.820 -0.585 0.000 2.599 227 A HA 0.778 5.098 4.320 0.000 0.000 0.290 227 A C 0.476 177.620 177.584 -0.732 0.000 1.101 227 A CA 0.034 51.697 52.037 -0.623 0.000 0.674 227 A CB 0.385 19.006 19.000 -0.631 0.000 1.277 227 A HN 2.631 nan 8.150 nan 0.000 0.419 228 G N -1.122 107.440 108.800 -0.397 0.000 2.192 228 G HA2 -0.071 3.889 3.960 0.000 0.000 0.193 228 G HA3 -0.071 3.889 3.960 0.000 0.000 0.193 228 G C -0.134 174.718 174.900 -0.079 0.000 0.999 228 G CA 0.156 45.153 45.100 -0.172 0.000 0.659 228 G HN 1.031 nan 8.290 nan 0.000 0.503 229 I N 1.830 122.316 120.570 -0.140 0.000 2.436 229 I HA 0.478 4.648 4.170 0.000 0.000 0.289 229 I C 1.106 177.195 176.117 -0.048 0.000 1.010 229 I CA 0.000 61.189 61.300 -0.186 0.000 1.098 229 I CB 2.185 39.882 38.000 -0.505 0.000 1.266 229 I HN 0.176 nan 8.210 nan 0.000 0.434 230 T N 0.168 114.718 114.554 -0.006 0.000 3.043 230 T HA 0.183 4.533 4.350 0.000 0.000 0.272 230 T C 0.498 175.226 174.700 0.046 0.000 0.990 230 T CA -0.264 61.860 62.100 0.041 0.000 0.897 230 T CB -0.300 68.576 68.868 0.015 0.000 1.111 230 T HN 0.609 nan 8.240 nan 0.000 0.529 231 H N 0.000 119.101 119.070 0.051 0.000 2.539 231 H HA 0.000 4.556 4.556 0.000 0.000 0.296 231 H CA 0.000 56.079 56.048 0.051 0.000 1.023 231 H CB 0.000 29.784 29.762 0.036 0.000 1.292 231 H HN 0.000 nan 8.280 nan 0.000 0.496