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 1dzt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MMIVIKTAIP DVLILEPKVF GDERGFFFES YNQQTFEELI GRKVTFVQDN DATA SEQUENCE HSKSKKNVLR GLHFQRGENA QGKLVRCAVG EVFDVAVDIR KESPTFGQWV DATA SEQUENCE GVNLSAENKR QLWIPEGFAH GFVTLSEYAE FLYKATNYYS PSSEGSILWN DATA SEQUENCE DEAIGIEWPF SQLPELSAKD AAAPLLDQAL LTE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.254 176.300 -0.077 0.000 1.140 1 M CA 0.000 55.266 55.300 -0.057 0.000 0.988 1 M CB 0.000 32.583 32.600 -0.028 0.000 1.302 2 M N 2.037 121.601 119.600 -0.060 0.000 2.239 2 M HA 0.528 5.008 4.480 0.001 0.000 0.348 2 M C -1.447 174.823 176.300 -0.051 0.000 1.239 2 M CA 0.224 55.486 55.300 -0.062 0.000 1.114 2 M CB 0.307 32.885 32.600 -0.036 0.000 1.641 2 M HN 0.620 nan 8.290 nan 0.000 0.453 3 I N 4.977 125.513 120.570 -0.056 0.000 2.433 3 I HA 0.399 4.570 4.170 0.001 0.000 0.292 3 I C -1.005 175.095 176.117 -0.027 0.000 1.001 3 I CA -0.989 60.285 61.300 -0.043 0.000 1.119 3 I CB 1.982 39.951 38.000 -0.051 0.000 1.289 3 I HN 0.391 nan 8.210 nan 0.000 0.438 4 V N 7.293 127.196 119.914 -0.019 0.000 2.378 4 V HA 0.455 4.576 4.120 0.001 0.000 0.288 4 V C -0.089 176.001 176.094 -0.006 0.000 1.016 4 V CA -0.413 61.884 62.300 -0.005 0.000 0.840 4 V CB 1.779 33.596 31.823 -0.010 0.000 0.994 4 V HN 0.470 nan 8.190 nan 0.000 0.431 5 I N 5.094 125.665 120.570 0.001 0.000 2.362 5 I HA 0.418 4.589 4.170 0.001 0.000 0.289 5 I C 0.310 176.429 176.117 0.004 0.000 0.994 5 I CA -0.641 60.657 61.300 -0.004 0.000 1.158 5 I CB 1.425 39.420 38.000 -0.009 0.000 1.315 5 I HN 0.468 nan 8.210 nan 0.000 0.451 6 K N 4.367 124.766 120.400 -0.002 0.000 2.237 6 K HA 0.341 4.662 4.320 0.001 0.000 0.270 6 K C 0.381 176.973 176.600 -0.013 0.000 1.015 6 K CA -0.319 55.968 56.287 -0.000 0.000 0.949 6 K CB 1.209 33.708 32.500 -0.002 0.000 0.976 6 K HN 0.701 nan 8.250 nan 0.000 0.472 7 T N -2.122 112.421 114.554 -0.019 0.000 2.892 7 T HA 0.364 4.715 4.350 0.001 0.000 0.280 7 T C 1.323 175.996 174.700 -0.046 0.000 1.004 7 T CA -0.368 61.709 62.100 -0.039 0.000 0.950 7 T CB 1.190 70.028 68.868 -0.050 0.000 1.309 7 T HN 0.469 nan 8.240 nan 0.000 0.592 8 A N -0.140 122.635 122.820 -0.076 0.000 2.019 8 A HA 0.227 4.548 4.320 0.001 0.000 0.219 8 A C 1.163 178.717 177.584 -0.050 0.000 1.164 8 A CA 0.696 52.683 52.037 -0.083 0.000 0.644 8 A CB -0.961 17.951 19.000 -0.146 0.000 0.805 8 A HN 0.748 nan 8.150 nan 0.000 0.449 9 I N -0.202 120.351 120.570 -0.028 0.000 2.312 9 I HA 0.185 4.355 4.170 0.001 0.000 0.290 9 I C -1.730 174.407 176.117 0.033 0.000 1.008 9 I CA -2.156 59.164 61.300 0.034 0.000 1.226 9 I CB 1.764 39.837 38.000 0.122 0.000 1.371 9 I HN -0.001 nan 8.210 nan 0.000 0.468 10 P HA -0.237 nan 4.420 nan 0.000 0.216 10 P C 0.771 178.097 177.300 0.044 0.000 1.167 10 P CA 1.576 64.702 63.100 0.043 0.000 0.933 10 P CB 0.162 31.894 31.700 0.053 0.000 0.793 11 D N -1.331 119.107 120.400 0.063 0.000 2.350 11 D HA -0.029 4.611 4.640 0.001 0.000 0.216 11 D C 0.332 176.565 176.300 -0.111 0.000 0.968 11 D CA 0.626 54.644 54.000 0.030 0.000 0.894 11 D CB -0.221 40.626 40.800 0.079 0.000 0.909 11 D HN 0.082 nan 8.370 nan 0.000 0.520 12 V N 2.053 121.855 119.914 -0.187 0.000 2.406 12 V HA 0.232 4.352 4.120 0.001 0.000 0.272 12 V C 0.294 176.366 176.094 -0.037 0.000 1.043 12 V CA -0.352 61.791 62.300 -0.262 0.000 0.915 12 V CB 1.299 32.932 31.823 -0.316 0.000 0.988 12 V HN -0.057 nan 8.190 nan 0.000 0.466 13 L N 5.948 127.226 121.223 0.092 0.000 2.362 13 L HA 0.644 4.985 4.340 0.001 0.000 0.271 13 L C -0.564 176.385 176.870 0.133 0.000 1.002 13 L CA -0.616 54.306 54.840 0.138 0.000 0.818 13 L CB 2.352 44.541 42.059 0.216 0.000 1.298 13 L HN 0.415 nan 8.230 nan 0.000 0.420 14 I N 3.426 124.039 120.570 0.072 0.000 2.359 14 I HA 0.406 4.577 4.170 0.001 0.000 0.294 14 I C -0.567 175.583 176.117 0.054 0.000 0.987 14 I CA -0.422 60.910 61.300 0.052 0.000 1.225 14 I CB 1.409 39.417 38.000 0.014 0.000 1.366 14 I HN 0.314 nan 8.210 nan 0.000 0.466 15 L N 6.439 127.695 121.223 0.056 0.000 2.365 15 L HA 0.535 4.876 4.340 0.001 0.000 0.273 15 L C -0.563 176.298 176.870 -0.015 0.000 1.000 15 L CA -0.661 54.202 54.840 0.038 0.000 0.819 15 L CB 1.746 43.857 42.059 0.086 0.000 1.284 15 L HN 0.579 nan 8.230 nan 0.000 0.418 16 E N 3.320 123.492 120.200 -0.047 0.000 2.437 16 E HA 0.315 4.666 4.350 0.001 0.000 0.238 16 E C -2.545 173.976 176.600 -0.131 0.000 0.969 16 E CA -1.848 54.489 56.400 -0.105 0.000 0.759 16 E CB 1.616 31.254 29.700 -0.104 0.000 1.283 16 E HN 0.305 nan 8.360 nan 0.000 0.416 17 P HA -0.125 nan 4.420 nan 0.000 0.266 17 P C -0.335 176.832 177.300 -0.221 0.000 1.193 17 P CA 0.069 63.091 63.100 -0.130 0.000 0.770 17 P CB 0.593 32.265 31.700 -0.046 0.000 0.836 18 K N 2.437 122.736 120.400 -0.169 0.000 2.412 18 K HA 0.181 4.502 4.320 0.001 0.000 0.284 18 K C -0.994 175.354 176.600 -0.419 0.000 1.046 18 K CA -0.121 55.990 56.287 -0.293 0.000 0.999 18 K CB -0.004 32.356 32.500 -0.232 0.000 0.941 18 K HN 0.173 nan 8.250 nan 0.000 0.474 19 V N 6.217 125.824 119.914 -0.511 0.000 2.417 19 V HA 0.360 4.481 4.120 0.001 0.000 0.291 19 V C -0.644 175.188 176.094 -0.437 0.000 1.024 19 V CA -0.816 61.222 62.300 -0.436 0.000 0.861 19 V CB 0.900 32.435 31.823 -0.479 0.000 0.985 19 V HN 0.528 nan 8.190 nan 0.000 0.436 20 F N 3.173 123.218 119.950 0.158 0.000 2.415 20 F HA 0.810 5.338 4.527 0.001 0.000 0.348 20 F C 0.929 176.862 175.800 0.222 0.000 1.119 20 F CA 0.475 58.585 58.000 0.184 0.000 1.069 20 F CB 1.409 40.552 39.000 0.239 0.000 1.124 20 F HN 0.887 nan 8.300 nan 0.000 0.472 21 G N 3.061 112.043 108.800 0.304 0.000 2.526 21 G HA2 0.061 4.022 3.960 0.001 0.000 0.250 21 G HA3 0.061 4.022 3.960 0.001 0.000 0.250 21 G C -1.469 173.546 174.900 0.192 0.000 1.289 21 G CA -0.437 44.817 45.100 0.256 0.000 0.947 21 G HN 0.787 nan 8.290 nan 0.000 0.517 22 D N -1.492 119.031 120.400 0.205 0.000 2.666 22 D HA 0.608 5.248 4.640 0.001 0.000 0.252 22 D C 0.503 176.972 176.300 0.281 0.000 1.143 22 D CA -0.420 53.679 54.000 0.165 0.000 1.096 22 D CB 0.405 41.271 40.800 0.110 0.000 1.260 22 D HN 0.300 nan 8.370 nan 0.000 0.633 23 E N -0.778 119.551 120.200 0.216 0.000 2.320 23 E HA 0.084 4.434 4.350 0.001 0.000 0.189 23 E C 0.394 177.115 176.600 0.201 0.000 1.100 23 E CA 0.040 56.616 56.400 0.293 0.000 1.009 23 E CB -0.270 29.535 29.700 0.175 0.000 1.145 23 E HN 0.577 nan 8.360 nan 0.000 0.454 24 R N -1.432 119.152 120.500 0.140 0.000 2.549 24 R HA 0.374 4.714 4.340 0.001 0.000 0.399 24 R C 0.288 176.592 176.300 0.007 0.000 0.964 24 R CA -0.105 56.026 56.100 0.051 0.000 1.173 24 R CB 0.555 30.884 30.300 0.048 0.000 1.535 24 R HN -0.003 nan 8.270 nan 0.000 0.551 25 G N 1.674 110.482 108.800 0.014 0.000 2.213 25 G HA2 0.338 4.298 3.960 0.001 0.000 0.249 25 G HA3 0.338 4.298 3.960 0.001 0.000 0.249 25 G C -1.155 173.823 174.900 0.130 0.000 2.618 25 G CA -0.644 44.448 45.100 -0.014 0.000 0.788 25 G HN 0.196 nan 8.290 nan 0.000 0.498 26 F N 0.966 121.013 119.950 0.161 0.000 2.726 26 F HA 0.962 5.490 4.527 0.001 0.000 0.324 26 F C -1.712 174.291 175.800 0.337 0.000 1.140 26 F CA -3.394 54.744 58.000 0.231 0.000 0.964 26 F CB 1.667 40.779 39.000 0.186 0.000 1.399 26 F HN 0.501 nan 8.300 nan 0.000 0.491 27 F N 1.991 122.388 119.950 0.744 0.000 2.635 27 F HA 0.684 5.212 4.527 0.001 0.000 0.314 27 F C -2.201 173.989 175.800 0.651 0.000 1.119 27 F CA -1.411 56.931 58.000 0.570 0.000 1.000 27 F CB 1.833 41.020 39.000 0.310 0.000 1.278 27 F HN 0.754 nan 8.300 nan 0.000 0.446 28 F N 1.746 121.248 119.950 -0.746 0.000 2.693 28 F HA 0.576 5.104 4.527 0.001 0.000 0.309 28 F C -1.743 173.695 175.800 -0.604 0.000 1.129 28 F CA -1.177 56.565 58.000 -0.430 0.000 0.948 28 F CB 1.208 40.062 39.000 -0.244 0.000 1.315 28 F HN 0.426 nan 8.300 nan 0.000 0.447 29 E N 1.254 121.385 120.200 -0.116 0.000 2.152 29 E HA 0.265 4.616 4.350 0.001 0.000 0.285 29 E C 0.204 176.755 176.600 -0.081 0.000 1.043 29 E CA -0.006 56.306 56.400 -0.148 0.000 0.839 29 E CB 1.388 31.106 29.700 0.030 0.000 1.069 29 E HN 0.751 nan 8.360 nan 0.000 0.399 30 S N 3.325 118.866 115.700 -0.265 0.000 2.527 30 S HA -0.051 4.420 4.470 0.001 0.000 0.222 30 S C 0.086 174.689 174.600 0.005 0.000 0.985 30 S CA 0.198 58.345 58.200 -0.088 0.000 0.921 30 S CB 0.028 63.075 63.200 -0.255 0.000 0.772 30 S HN 0.570 nan 8.310 nan 0.000 0.529 31 Y N 0.903 121.103 120.300 -0.167 0.000 2.521 31 Y HA 0.548 5.099 4.550 0.001 0.000 0.328 31 Y C -1.967 173.869 175.900 -0.108 0.000 1.151 31 Y CA -1.313 56.672 58.100 -0.193 0.000 1.054 31 Y CB 1.326 39.597 38.460 -0.314 0.000 1.338 31 Y HN 0.118 nan 8.280 nan 0.000 0.453 32 N N 5.027 123.053 118.700 -1.124 0.000 2.599 32 N HA 0.097 4.838 4.740 0.001 0.000 0.283 32 N C 0.063 175.074 175.510 -0.831 0.000 1.160 32 N CA -0.206 52.446 53.050 -0.663 0.000 0.869 32 N CB 2.081 40.401 38.487 -0.277 0.000 1.448 32 N HN 0.973 nan 8.380 nan 0.000 0.535 33 Q N 2.378 121.840 119.800 -0.563 0.000 2.029 33 Q HA -0.253 4.087 4.340 0.001 0.000 0.209 33 Q C 1.649 177.633 176.000 -0.026 0.000 0.999 33 Q CA 2.493 58.228 55.803 -0.114 0.000 0.857 33 Q CB -0.040 28.773 28.738 0.126 0.000 0.926 33 Q HN 0.769 nan 8.270 nan 0.000 0.415 34 Q N -1.231 118.543 119.800 -0.043 0.000 2.061 34 Q HA -0.176 4.165 4.340 0.001 0.000 0.204 34 Q C 1.925 177.903 176.000 -0.038 0.000 0.984 34 Q CA 2.220 58.010 55.803 -0.021 0.000 0.846 34 Q CB -0.232 28.494 28.738 -0.020 0.000 0.902 34 Q HN 0.514 nan 8.270 nan 0.000 0.421 35 T N 0.459 114.972 114.554 -0.069 0.000 2.684 35 T HA -0.174 4.177 4.350 0.001 0.000 0.267 35 T C 1.291 175.965 174.700 -0.044 0.000 1.036 35 T CA 1.404 63.468 62.100 -0.060 0.000 1.148 35 T CB -0.476 68.349 68.868 -0.072 0.000 0.863 35 T HN 0.330 nan 8.240 nan 0.000 0.436 36 F N 1.880 121.705 119.950 -0.210 0.000 2.134 36 F HA -0.054 4.474 4.527 0.001 0.000 0.299 36 F C 2.306 178.031 175.800 -0.124 0.000 1.097 36 F CA 1.213 59.113 58.000 -0.166 0.000 1.264 36 F CB -0.248 38.688 39.000 -0.106 0.000 1.001 36 F HN 0.215 nan 8.300 nan 0.000 0.479 37 E N 0.012 120.196 120.200 -0.028 0.000 2.072 37 E HA -0.242 4.109 4.350 0.001 0.000 0.191 37 E C 2.102 178.611 176.600 -0.151 0.000 0.985 37 E CA 1.507 57.851 56.400 -0.094 0.000 0.801 37 E CB -0.374 29.332 29.700 0.010 0.000 0.750 37 E HN 0.668 nan 8.360 nan 0.000 0.452 38 E N 1.094 121.227 120.200 -0.111 0.000 2.204 38 E HA -0.180 4.171 4.350 0.001 0.000 0.194 38 E C 2.233 178.745 176.600 -0.146 0.000 0.989 38 E CA 0.626 56.965 56.400 -0.101 0.000 0.824 38 E CB -0.253 29.408 29.700 -0.065 0.000 0.756 38 E HN 0.134 nan 8.360 nan 0.000 0.477 39 L N 1.349 122.445 121.223 -0.213 0.000 2.046 39 L HA -0.115 4.226 4.340 0.001 0.000 0.208 39 L C 2.090 178.771 176.870 -0.316 0.000 1.077 39 L CA 1.557 56.244 54.840 -0.255 0.000 0.747 39 L CB -0.180 41.693 42.059 -0.311 0.000 0.896 39 L HN 0.127 nan 8.230 nan 0.000 0.432 40 I N -0.113 120.175 120.570 -0.470 0.000 2.876 40 I HA 0.165 4.336 4.170 0.001 0.000 0.264 40 I C 2.021 178.026 176.117 -0.186 0.000 1.204 40 I CA 1.105 62.166 61.300 -0.399 0.000 1.485 40 I CB -1.635 35.995 38.000 -0.617 0.000 1.103 40 I HN 0.518 nan 8.210 nan 0.000 0.446 41 G N 2.162 110.866 108.800 -0.160 0.000 2.199 41 G HA2 -0.285 3.676 3.960 0.001 0.000 0.254 41 G HA3 -0.285 3.676 3.960 0.001 0.000 0.254 41 G C 0.511 175.376 174.900 -0.058 0.000 0.982 41 G CA 0.451 45.500 45.100 -0.084 0.000 0.632 41 G HN 0.552 nan 8.290 nan 0.000 0.529 42 R N -0.554 119.904 120.500 -0.070 0.000 2.837 42 R HA 0.746 5.087 4.340 0.001 0.000 0.271 42 R C -0.475 175.807 176.300 -0.031 0.000 0.993 42 R CA -1.146 54.936 56.100 -0.030 0.000 0.931 42 R CB 1.400 31.701 30.300 0.001 0.000 1.206 42 R HN 0.075 nan 8.270 nan 0.000 0.474 43 K N 0.935 121.333 120.400 -0.003 0.000 2.350 43 K HA 0.260 4.581 4.320 0.001 0.000 0.279 43 K C -0.847 175.761 176.600 0.013 0.000 1.027 43 K CA -0.264 56.031 56.287 0.012 0.000 0.969 43 K CB 1.493 34.005 32.500 0.019 0.000 0.954 43 K HN 0.381 nan 8.250 nan 0.000 0.474 44 V N 2.697 122.629 119.914 0.029 0.000 2.733 44 V HA 0.336 4.457 4.120 0.001 0.000 0.306 44 V C -1.379 174.680 176.094 -0.060 0.000 1.084 44 V CA -0.329 61.953 62.300 -0.029 0.000 0.905 44 V CB 2.325 34.139 31.823 -0.015 0.000 1.010 44 V HN 0.785 nan 8.190 nan 0.000 0.424 45 T N 7.444 121.896 114.554 -0.169 0.000 2.792 45 T HA 0.620 4.970 4.350 0.001 0.000 0.280 45 T C -0.849 173.668 174.700 -0.304 0.000 0.990 45 T CA -0.002 62.026 62.100 -0.121 0.000 0.960 45 T CB 0.974 69.816 68.868 -0.044 0.000 0.939 45 T HN 0.435 nan 8.240 nan 0.000 0.439 46 F N 2.284 122.180 119.950 -0.090 0.000 2.405 46 F HA 0.358 4.885 4.527 0.001 0.000 0.355 46 F C 1.338 177.042 175.800 -0.160 0.000 1.121 46 F CA -0.862 57.043 58.000 -0.159 0.000 1.112 46 F CB 1.305 40.120 39.000 -0.308 0.000 1.126 46 F HN 0.432 nan 8.300 nan 0.000 0.481 47 V N -0.130 119.731 119.914 -0.088 0.000 3.643 47 V HA 0.279 4.399 4.120 0.001 0.000 0.280 47 V C 0.011 176.041 176.094 -0.107 0.000 1.351 47 V CA 0.134 62.324 62.300 -0.183 0.000 1.073 47 V CB -0.204 31.241 31.823 -0.630 0.000 0.863 47 V HN 0.799 nan 8.190 nan 0.000 0.436 48 Q N 0.398 120.164 119.800 -0.057 0.000 2.309 48 Q HA 0.413 4.754 4.340 0.001 0.000 0.273 48 Q C -2.074 173.889 176.000 -0.062 0.000 1.040 48 Q CA -0.558 55.238 55.803 -0.012 0.000 0.834 48 Q CB 2.515 31.265 28.738 0.021 0.000 1.345 48 Q HN 0.449 nan 8.270 nan 0.000 0.414 49 D N 2.563 122.906 120.400 -0.095 0.000 2.308 49 D HA 0.428 5.068 4.640 0.001 0.000 0.242 49 D C -0.882 175.294 176.300 -0.207 0.000 1.059 49 D CA -0.330 53.563 54.000 -0.177 0.000 0.830 49 D CB 1.300 42.011 40.800 -0.149 0.000 1.161 49 D HN 0.364 nan 8.370 nan 0.000 0.494 50 N N 0.665 119.130 118.700 -0.391 0.000 2.335 50 N HA 0.329 5.069 4.740 0.001 0.000 0.304 50 N C -1.009 174.399 175.510 -0.169 0.000 1.135 50 N CA -0.473 52.357 53.050 -0.367 0.000 0.817 50 N CB 2.132 40.190 38.487 -0.715 0.000 1.294 50 N HN 0.472 nan 8.380 nan 0.000 0.497 51 H N -0.695 118.319 119.070 -0.094 0.000 2.840 51 H HA 0.444 5.000 4.556 0.001 0.000 0.340 51 H C -1.136 174.262 175.328 0.116 0.000 1.004 51 H CA -0.532 55.530 56.048 0.022 0.000 1.288 51 H CB 0.889 30.646 29.762 -0.009 0.000 1.607 51 H HN 0.656 nan 8.280 nan 0.000 0.522 52 S N 4.312 120.358 115.700 0.577 0.000 2.599 52 S HA 0.469 4.940 4.470 0.001 0.000 0.287 52 S C -1.084 173.780 174.600 0.439 0.000 1.105 52 S CA -1.146 57.314 58.200 0.433 0.000 0.899 52 S CB 2.744 66.215 63.200 0.452 0.000 1.100 52 S HN 0.685 nan 8.310 nan 0.000 0.482 53 K N 0.851 121.433 120.400 0.302 0.000 2.397 53 K HA 0.669 4.989 4.320 0.001 0.000 0.253 53 K C -1.403 175.346 176.600 0.248 0.000 0.932 53 K CA -0.373 56.087 56.287 0.289 0.000 0.795 53 K CB 1.786 34.425 32.500 0.232 0.000 1.159 53 K HN 0.742 nan 8.250 nan 0.000 0.424 54 S N 2.451 118.301 115.700 0.250 0.000 2.570 54 S HA 0.446 4.917 4.470 0.001 0.000 0.286 54 S C -1.222 173.380 174.600 0.003 0.000 1.099 54 S CA -0.994 57.283 58.200 0.130 0.000 0.913 54 S CB 1.709 64.999 63.200 0.150 0.000 1.085 54 S HN 0.533 nan 8.310 nan 0.000 0.480 55 K N 1.072 121.362 120.400 -0.185 0.000 2.087 55 K HA 0.324 4.645 4.320 0.001 0.000 0.255 55 K C -0.025 176.410 176.600 -0.274 0.000 0.988 55 K CA -0.811 55.189 56.287 -0.478 0.000 0.915 55 K CB 0.698 32.895 32.500 -0.505 0.000 1.043 55 K HN 0.456 nan 8.250 nan 0.000 0.457 56 K N 1.420 121.652 120.400 -0.279 0.000 2.550 56 K HA -0.228 4.093 4.320 0.001 0.000 0.280 56 K C -0.281 176.221 176.600 -0.164 0.000 0.987 56 K CA 0.949 57.149 56.287 -0.145 0.000 1.048 56 K CB -0.002 32.431 32.500 -0.112 0.000 0.879 56 K HN 0.683 nan 8.250 nan 0.000 0.491 57 N N 0.425 119.042 118.700 -0.138 0.000 2.972 57 N HA -0.201 4.540 4.740 0.001 0.000 0.225 57 N C -0.951 174.352 175.510 -0.345 0.000 0.883 57 N CA 1.021 53.919 53.050 -0.254 0.000 1.010 57 N CB -0.768 37.541 38.487 -0.297 0.000 1.052 57 N HN 0.249 nan 8.380 nan 0.000 0.598 58 V N 1.653 121.410 119.914 -0.263 0.000 2.529 58 V HA 0.152 4.273 4.120 0.001 0.000 0.292 58 V C 0.617 176.489 176.094 -0.370 0.000 1.028 58 V CA 0.178 62.294 62.300 -0.306 0.000 1.074 58 V CB 0.902 32.595 31.823 -0.217 0.000 0.958 58 V HN 0.231 nan 8.190 nan 0.000 0.481 59 L N 6.974 127.889 121.223 -0.514 0.000 2.305 59 L HA 0.602 4.943 4.340 0.001 0.000 0.284 59 L C 0.097 176.596 176.870 -0.619 0.000 1.013 59 L CA -0.539 53.938 54.840 -0.605 0.000 0.819 59 L CB 0.912 42.481 42.059 -0.816 0.000 1.227 59 L HN 0.661 nan 8.230 nan 0.000 0.417 60 R N 4.812 124.823 120.500 -0.814 0.000 2.310 60 R HA 0.771 5.112 4.340 0.001 0.000 0.324 60 R C -0.623 175.256 176.300 -0.701 0.000 0.955 60 R CA 0.199 55.873 56.100 -0.709 0.000 0.830 60 R CB 1.412 31.169 30.300 -0.904 0.000 1.154 60 R HN 0.889 nan 8.270 nan 0.000 0.458 61 G N 1.991 110.405 108.800 -0.644 0.000 2.359 61 G HA2 0.253 4.214 3.960 0.001 0.000 0.293 61 G HA3 0.253 4.214 3.960 0.001 0.000 0.293 61 G C -1.306 173.229 174.900 -0.607 0.000 1.300 61 G CA -0.759 43.820 45.100 -0.867 0.000 0.888 61 G HN 0.665 nan 8.290 nan 0.000 0.541 62 L N 0.214 121.202 121.223 -0.393 0.000 3.034 62 L HA -0.067 4.274 4.340 0.001 0.000 0.710 62 L C -0.077 176.819 176.870 0.043 0.000 1.237 62 L CA 0.836 55.660 54.840 -0.026 0.000 1.286 62 L CB -1.839 40.276 42.059 0.093 0.000 1.946 62 L HN 0.928 nan 8.230 nan 0.000 0.918 63 H N 1.299 120.500 119.070 0.220 0.000 2.679 63 H HA 0.908 5.464 4.556 0.001 0.000 0.367 63 H C -0.170 175.374 175.328 0.360 0.000 1.162 63 H CA -0.359 55.800 56.048 0.185 0.000 1.181 63 H CB 1.915 31.759 29.762 0.136 0.000 1.693 63 H HN 0.269 nan 8.280 nan 0.000 0.538 64 F N -1.486 118.636 119.950 0.285 0.000 2.807 64 F HA 0.395 4.922 4.527 -0.001 0.000 0.316 64 F C -2.082 173.822 175.800 0.175 0.000 1.162 64 F CA -1.081 57.048 58.000 0.215 0.000 0.910 64 F CB 1.458 40.560 39.000 0.170 0.000 1.314 64 F HN 0.364 nan 8.300 nan 0.000 0.454 65 Q N 1.689 121.676 119.800 0.312 0.000 2.353 65 Q HA 0.527 4.868 4.340 0.001 0.000 0.268 65 Q C -0.993 175.189 176.000 0.303 0.000 1.045 65 Q CA -1.128 54.774 55.803 0.166 0.000 0.811 65 Q CB 3.068 31.893 28.738 0.145 0.000 1.305 65 Q HN 0.632 nan 8.270 nan 0.000 0.447 66 R N 0.411 121.052 120.500 0.235 0.000 2.615 66 R HA 0.386 4.727 4.340 0.001 0.000 0.270 66 R C 0.949 177.339 176.300 0.150 0.000 1.081 66 R CA 0.686 56.931 56.100 0.241 0.000 1.154 66 R CB 0.365 30.785 30.300 0.200 0.000 1.063 66 R HN 0.929 nan 8.270 nan 0.000 0.519 67 G N 1.635 110.511 108.800 0.128 0.000 2.684 67 G HA2 -0.393 3.568 3.960 0.001 0.000 0.332 67 G HA3 -0.393 3.568 3.960 0.001 0.000 0.332 67 G C 0.678 175.630 174.900 0.087 0.000 1.306 67 G CA 0.581 45.735 45.100 0.090 0.000 1.002 67 G HN 0.676 nan 8.290 nan 0.000 0.545 68 E N 1.478 121.721 120.200 0.072 0.000 2.331 68 E HA -0.071 4.280 4.350 0.001 0.000 0.199 68 E C 2.007 178.656 176.600 0.080 0.000 1.008 68 E CA 1.036 57.478 56.400 0.069 0.000 0.843 68 E CB -0.266 29.469 29.700 0.058 0.000 0.761 68 E HN 0.539 nan 8.360 nan 0.000 0.507 69 N N 0.424 119.177 118.700 0.089 0.000 2.280 69 N HA 0.085 4.825 4.740 0.001 0.000 0.192 69 N C 0.183 175.767 175.510 0.123 0.000 1.109 69 N CA 0.114 53.223 53.050 0.100 0.000 0.855 69 N CB 0.464 39.001 38.487 0.082 0.000 0.974 69 N HN -0.020 nan 8.380 nan 0.000 0.482 70 A N 1.240 124.140 122.820 0.133 0.000 2.565 70 A HA -0.003 4.317 4.320 0.001 0.000 0.237 70 A C 0.301 177.973 177.584 0.146 0.000 1.053 70 A CA 0.443 52.578 52.037 0.163 0.000 0.755 70 A CB 0.165 19.256 19.000 0.152 0.000 0.980 70 A HN 0.243 nan 8.150 nan 0.000 0.506 71 Q N 1.048 120.952 119.800 0.173 0.000 2.293 71 Q HA 0.519 4.860 4.340 0.001 0.000 0.261 71 Q C 0.327 176.410 176.000 0.138 0.000 0.960 71 Q CA -0.327 55.572 55.803 0.160 0.000 0.882 71 Q CB 2.058 30.922 28.738 0.210 0.000 1.275 71 Q HN 0.881 nan 8.270 nan 0.000 0.445 72 G N 2.217 111.092 108.800 0.125 0.000 2.395 72 G HA2 0.461 4.422 3.960 0.001 0.000 0.283 72 G HA3 0.461 4.422 3.960 0.001 0.000 0.283 72 G C -0.732 174.312 174.900 0.240 0.000 1.178 72 G CA -0.401 44.742 45.100 0.072 0.000 0.837 72 G HN 0.404 nan 8.290 nan 0.000 0.518 73 K N 0.910 121.388 120.400 0.129 0.000 2.443 73 K HA 0.373 4.693 4.320 0.001 0.000 0.252 73 K C -1.476 175.327 176.600 0.339 0.000 0.933 73 K CA -0.840 55.616 56.287 0.282 0.000 0.792 73 K CB 2.624 35.151 32.500 0.046 0.000 1.185 73 K HN 0.299 nan 8.250 nan 0.000 0.425 74 L N 4.562 126.012 121.223 0.378 0.000 2.295 74 L HA 0.405 4.745 4.340 0.001 0.000 0.281 74 L C -0.892 175.960 176.870 -0.030 0.000 1.018 74 L CA -0.627 54.324 54.840 0.185 0.000 0.841 74 L CB 1.301 43.240 42.059 -0.201 0.000 1.218 74 L HN 0.464 nan 8.230 nan 0.000 0.424 75 V N 4.093 123.959 119.914 -0.079 0.000 2.667 75 V HA 0.894 5.014 4.120 0.001 0.000 0.308 75 V C -0.495 175.407 176.094 -0.319 0.000 1.048 75 V CA -0.605 61.530 62.300 -0.275 0.000 0.928 75 V CB 1.762 33.408 31.823 -0.295 0.000 1.004 75 V HN 1.000 nan 8.190 nan 0.000 0.444 76 R N 2.316 122.494 120.500 -0.538 0.000 2.766 76 R HA 0.754 5.094 4.340 0.001 0.000 0.270 76 R C -1.804 174.211 176.300 -0.474 0.000 1.035 76 R CA -0.598 55.286 56.100 -0.359 0.000 0.911 76 R CB 1.371 31.553 30.300 -0.197 0.000 1.243 76 R HN 0.839 nan 8.270 nan 0.000 0.460 77 C N 1.177 120.352 119.300 -0.209 0.000 2.322 77 C HA 0.727 5.188 4.460 0.001 0.000 0.324 77 C C 1.102 176.066 174.990 -0.042 0.000 1.249 77 C CA 0.109 59.068 59.018 -0.099 0.000 1.453 77 C CB 0.432 28.189 27.740 0.028 0.000 2.145 77 C HN 0.904 nan 8.230 nan 0.000 0.466 78 A N 4.365 127.157 122.820 -0.047 0.000 2.132 78 A HA 0.436 4.757 4.320 0.001 0.000 0.213 78 A C 0.393 178.014 177.584 0.061 0.000 1.154 78 A CA 0.660 52.699 52.037 0.003 0.000 0.753 78 A CB 0.156 19.116 19.000 -0.065 0.000 0.826 78 A HN 0.809 nan 8.150 nan 0.000 0.469 79 V N -1.329 118.630 119.914 0.076 0.000 2.777 79 V HA 0.637 4.757 4.120 0.001 0.000 0.306 79 V C 0.596 176.766 176.094 0.126 0.000 1.112 79 V CA -0.219 62.146 62.300 0.108 0.000 0.917 79 V CB 0.739 32.636 31.823 0.124 0.000 1.018 79 V HN 1.279 nan 8.190 nan 0.000 0.426 80 G N 3.815 112.688 108.800 0.121 0.000 2.525 80 G HA2 -0.133 3.828 3.960 0.001 0.000 0.248 80 G HA3 -0.133 3.828 3.960 0.001 0.000 0.248 80 G C -0.416 174.555 174.900 0.118 0.000 1.238 80 G CA 0.594 45.772 45.100 0.130 0.000 0.926 80 G HN 1.130 nan 8.290 nan 0.000 0.574 81 E N -1.411 118.870 120.200 0.136 0.000 2.352 81 E HA 0.562 4.912 4.350 0.001 0.000 0.280 81 E C -0.599 176.112 176.600 0.184 0.000 0.930 81 E CA -0.422 56.062 56.400 0.140 0.000 0.765 81 E CB 2.198 31.972 29.700 0.124 0.000 1.219 81 E HN 1.654 nan 8.360 nan 0.000 0.434 82 V N 0.509 120.547 119.914 0.206 0.000 3.078 82 V HA 0.684 4.804 4.120 0.001 0.000 0.311 82 V C -1.259 175.031 176.094 0.326 0.000 1.138 82 V CA -1.027 61.440 62.300 0.278 0.000 1.007 82 V CB 1.662 33.624 31.823 0.232 0.000 1.045 82 V HN 0.671 nan 8.190 nan 0.000 0.432 83 F N 2.352 122.447 119.950 0.243 0.000 2.361 83 F HA 0.720 5.248 4.527 0.001 0.000 0.364 83 F C -0.235 175.723 175.800 0.264 0.000 1.120 83 F CA -0.412 57.712 58.000 0.208 0.000 1.102 83 F CB 0.833 39.947 39.000 0.191 0.000 1.183 83 F HN 0.874 nan 8.300 nan 0.000 0.476 84 D N 4.296 124.567 120.400 -0.215 0.000 2.163 84 D HA 0.628 5.268 4.640 0.001 0.000 0.248 84 D C -1.403 174.698 176.300 -0.332 0.000 1.035 84 D CA -0.242 53.717 54.000 -0.069 0.000 0.872 84 D CB 1.678 42.564 40.800 0.144 0.000 1.183 84 D HN 0.332 nan 8.370 nan 0.000 0.445 85 V N 1.854 121.705 119.914 -0.103 0.000 2.709 85 V HA 0.790 4.911 4.120 0.001 0.000 0.308 85 V C -0.489 175.684 176.094 0.132 0.000 1.062 85 V CA -0.895 61.347 62.300 -0.098 0.000 0.901 85 V CB 1.632 33.297 31.823 -0.263 0.000 1.003 85 V HN 0.733 nan 8.190 nan 0.000 0.425 86 A N 3.823 126.736 122.820 0.155 0.000 2.343 86 A HA 0.911 5.231 4.320 0.001 0.000 0.316 86 A C -1.096 176.677 177.584 0.316 0.000 1.104 86 A CA -0.572 51.605 52.037 0.232 0.000 0.768 86 A CB 1.730 20.779 19.000 0.081 0.000 1.213 86 A HN 0.709 nan 8.150 nan 0.000 0.456 87 V N 2.510 122.626 119.914 0.337 0.000 2.487 87 V HA 0.285 4.405 4.120 0.001 0.000 0.298 87 V C -0.596 175.491 176.094 -0.012 0.000 1.028 87 V CA -0.743 61.671 62.300 0.189 0.000 0.860 87 V CB 1.847 33.707 31.823 0.063 0.000 0.991 87 V HN 0.951 nan 8.190 nan 0.000 0.427 88 D N 4.532 124.776 120.400 -0.261 0.000 2.343 88 D HA 0.228 4.868 4.640 0.001 0.000 0.255 88 D C 0.547 176.516 176.300 -0.551 0.000 1.187 88 D CA -0.023 53.452 54.000 -0.876 0.000 0.875 88 D CB 1.088 41.574 40.800 -0.523 0.000 1.136 88 D HN 0.643 nan 8.370 nan 0.000 0.469 89 I N 0.525 120.802 120.570 -0.488 0.000 3.707 89 I HA 0.330 4.501 4.170 0.001 0.000 0.330 89 I C -0.096 176.078 176.117 0.095 0.000 1.572 89 I CA -0.741 60.464 61.300 -0.159 0.000 1.104 89 I CB 0.256 38.053 38.000 -0.339 0.000 1.240 89 I HN -0.103 nan 8.210 nan 0.000 0.475 90 R N 2.056 122.574 120.500 0.029 0.000 2.210 90 R HA 0.302 4.642 4.340 0.001 0.000 0.338 90 R C 0.720 176.972 176.300 -0.081 0.000 1.062 90 R CA -0.305 55.772 56.100 -0.038 0.000 0.902 90 R CB 1.050 31.295 30.300 -0.091 0.000 1.050 90 R HN 0.285 nan 8.270 nan 0.000 0.461 91 K N 1.619 121.806 120.400 -0.355 0.000 2.127 91 K HA -0.197 4.123 4.320 0.001 0.000 0.208 91 K C 0.876 177.195 176.600 -0.469 0.000 1.047 91 K CA 1.301 57.123 56.287 -0.775 0.000 0.927 91 K CB 0.205 32.387 32.500 -0.530 0.000 0.716 91 K HN 0.475 nan 8.250 nan 0.000 0.450 92 E N 0.779 120.840 120.200 -0.232 0.000 2.502 92 E HA 0.004 4.355 4.350 0.001 0.000 0.194 92 E C 0.286 176.840 176.600 -0.075 0.000 1.062 92 E CA 0.108 56.425 56.400 -0.137 0.000 0.867 92 E CB 0.339 29.986 29.700 -0.089 0.000 0.888 92 E HN 0.047 nan 8.360 nan 0.000 0.510 93 S N 1.338 117.007 115.700 -0.051 0.000 2.565 93 S HA 0.180 4.651 4.470 0.001 0.000 0.274 93 S C -1.747 172.878 174.600 0.042 0.000 1.309 93 S CA -1.455 56.750 58.200 0.008 0.000 1.043 93 S CB 1.285 64.494 63.200 0.015 0.000 0.939 93 S HN -0.211 nan 8.310 nan 0.000 0.504 94 P HA -0.017 nan 4.420 nan 0.000 0.220 94 P C 0.838 178.166 177.300 0.047 0.000 1.148 94 P CA 0.997 64.117 63.100 0.033 0.000 0.803 94 P CB 0.007 31.720 31.700 0.022 0.000 0.782 95 T N -5.165 109.418 114.554 0.049 0.000 3.186 95 T HA 0.173 4.523 4.350 0.001 0.000 0.257 95 T C 0.231 174.944 174.700 0.022 0.000 1.029 95 T CA -0.626 61.492 62.100 0.030 0.000 0.916 95 T CB -1.115 67.769 68.868 0.028 0.000 1.041 95 T HN -0.158 nan 8.240 nan 0.000 0.562 96 F N 2.935 122.831 119.950 -0.090 0.000 2.623 96 F HA 0.360 4.888 4.527 0.002 0.000 0.386 96 F C 1.520 177.275 175.800 -0.075 0.000 1.068 96 F CA 1.133 59.063 58.000 -0.116 0.000 1.265 96 F CB -0.222 38.718 39.000 -0.100 0.000 1.026 96 F HN 0.447 nan 8.300 nan 0.000 0.568 97 G N 3.659 111.917 108.800 -0.904 0.000 2.234 97 G HA2 -0.294 3.666 3.960 0.001 0.000 0.260 97 G HA3 -0.294 3.666 3.960 0.001 0.000 0.260 97 G C 0.332 175.107 174.900 -0.207 0.000 0.987 97 G CA 0.318 45.035 45.100 -0.639 0.000 0.625 97 G HN 0.751 nan 8.290 nan 0.000 0.532 98 Q N -0.078 119.642 119.800 -0.134 0.000 2.312 98 Q HA 0.532 4.872 4.340 0.001 0.000 0.236 98 Q C 0.438 176.475 176.000 0.063 0.000 0.965 98 Q CA -0.110 55.666 55.803 -0.044 0.000 0.894 98 Q CB 0.862 29.549 28.738 -0.086 0.000 1.225 98 Q HN 0.651 nan 8.270 nan 0.000 0.478 99 W N -0.197 121.067 121.300 -0.061 0.000 2.975 99 W HA 0.733 5.394 4.660 0.000 0.000 0.342 99 W C -1.815 174.683 176.519 -0.035 0.000 1.168 99 W CA -1.036 56.283 57.345 -0.043 0.000 1.141 99 W CB 0.359 29.764 29.460 -0.092 0.000 1.445 99 W HN 0.277 nan 8.180 nan 0.000 0.560 100 V N 1.376 121.407 119.914 0.195 0.000 2.638 100 V HA 0.739 4.859 4.120 0.001 0.000 0.306 100 V C 0.008 176.213 176.094 0.186 0.000 1.052 100 V CA -0.542 61.761 62.300 0.005 0.000 0.885 100 V CB 1.553 33.358 31.823 -0.030 0.000 0.999 100 V HN 0.828 nan 8.190 nan 0.000 0.424 101 G N 2.943 111.848 108.800 0.174 0.000 2.530 101 G HA2 0.710 4.670 3.960 0.001 0.000 0.316 101 G HA3 0.710 4.670 3.960 0.001 0.000 0.316 101 G C -1.493 173.309 174.900 -0.164 0.000 1.298 101 G CA -0.536 44.500 45.100 -0.107 0.000 0.948 101 G HN 0.588 nan 8.290 nan 0.000 0.486 102 V N 2.168 121.851 119.914 -0.386 0.000 2.888 102 V HA 0.406 4.526 4.120 0.001 0.000 0.309 102 V C -0.803 175.261 176.094 -0.049 0.000 1.114 102 V CA -1.394 60.848 62.300 -0.097 0.000 0.940 102 V CB 2.297 34.091 31.823 -0.048 0.000 1.021 102 V HN 0.712 nan 8.190 nan 0.000 0.426 103 N N 3.784 122.561 118.700 0.128 0.000 2.422 103 N HA 0.521 5.261 4.740 0.001 0.000 0.264 103 N C -1.103 174.463 175.510 0.093 0.000 1.063 103 N CA -0.123 53.034 53.050 0.179 0.000 0.959 103 N CB 1.629 40.234 38.487 0.196 0.000 1.087 103 N HN 0.493 nan 8.380 nan 0.000 0.483 104 L N 1.632 122.914 121.223 0.098 0.000 2.333 104 L HA 0.438 4.778 4.340 0.001 0.000 0.280 104 L C 0.255 177.164 176.870 0.065 0.000 1.004 104 L CA -0.589 54.286 54.840 0.057 0.000 0.820 104 L CB 1.603 43.697 42.059 0.059 0.000 1.247 104 L HN 0.512 nan 8.230 nan 0.000 0.416 105 S N 1.218 116.934 115.700 0.026 0.000 2.627 105 S HA 0.677 5.148 4.470 0.001 0.000 0.283 105 S C 0.528 175.128 174.600 -0.001 0.000 1.127 105 S CA -0.103 58.117 58.200 0.033 0.000 0.863 105 S CB 1.937 65.160 63.200 0.039 0.000 1.121 105 S HN 0.610 nan 8.310 nan 0.000 0.479 106 A N 0.647 123.483 122.820 0.026 0.000 1.933 106 A HA -0.022 4.299 4.320 0.001 0.000 0.218 106 A C 1.986 179.556 177.584 -0.024 0.000 1.175 106 A CA 2.063 54.117 52.037 0.028 0.000 0.628 106 A CB -1.167 17.882 19.000 0.081 0.000 0.814 106 A HN 0.946 nan 8.150 nan 0.000 0.444 107 E N 1.464 121.654 120.200 -0.017 0.000 2.028 107 E HA -0.203 4.147 4.350 0.001 0.000 0.191 107 E C 1.720 178.244 176.600 -0.127 0.000 0.988 107 E CA 1.855 58.225 56.400 -0.051 0.000 0.799 107 E CB -0.376 29.318 29.700 -0.009 0.000 0.755 107 E HN 0.758 nan 8.360 nan 0.000 0.447 108 N N 0.416 119.055 118.700 -0.103 0.000 2.457 108 N HA -0.120 4.621 4.740 0.001 0.000 0.180 108 N C -0.070 175.313 175.510 -0.212 0.000 1.050 108 N CA 0.942 53.911 53.050 -0.134 0.000 0.906 108 N CB -0.118 38.324 38.487 -0.075 0.000 0.968 108 N HN 0.144 nan 8.380 nan 0.000 0.445 109 K N -0.828 119.437 120.400 -0.225 0.000 3.088 109 K HA -0.235 4.085 4.320 0.001 0.000 0.273 109 K C -0.641 175.828 176.600 -0.218 0.000 1.111 109 K CA 0.545 56.650 56.287 -0.304 0.000 0.803 109 K CB -1.319 30.783 32.500 -0.663 0.000 1.226 109 K HN 0.426 nan 8.250 nan 0.000 0.485 110 R N 1.070 121.490 120.500 -0.133 0.000 2.615 110 R HA 0.228 4.568 4.340 0.001 0.000 0.270 110 R C 0.204 176.466 176.300 -0.063 0.000 1.081 110 R CA 0.096 56.144 56.100 -0.086 0.000 1.154 110 R CB 0.534 30.805 30.300 -0.050 0.000 1.063 110 R HN 0.182 nan 8.270 nan 0.000 0.519 111 Q N 1.158 120.938 119.800 -0.034 0.000 2.397 111 Q HA 0.439 4.780 4.340 0.001 0.000 0.275 111 Q C -1.503 174.515 176.000 0.030 0.000 1.090 111 Q CA -1.099 54.692 55.803 -0.020 0.000 0.809 111 Q CB 2.551 31.285 28.738 -0.007 0.000 1.362 111 Q HN 0.201 nan 8.270 nan 0.000 0.431 112 L N 2.010 123.256 121.223 0.038 0.000 2.356 112 L HA 0.466 4.807 4.340 0.001 0.000 0.277 112 L C -1.651 175.312 176.870 0.156 0.000 0.996 112 L CA -0.239 54.645 54.840 0.072 0.000 0.822 112 L CB 1.264 43.338 42.059 0.025 0.000 1.256 112 L HN 0.752 nan 8.230 nan 0.000 0.413 113 W N 8.351 129.663 121.300 0.019 0.000 2.316 113 W HA 0.532 5.193 4.660 0.002 0.000 0.308 113 W C -1.592 174.905 176.519 -0.037 0.000 1.106 113 W CA -0.879 56.516 57.345 0.083 0.000 1.262 113 W CB 1.069 30.671 29.460 0.238 0.000 1.233 113 W HN 0.417 nan 8.180 nan 0.000 0.447 114 I N 9.458 129.612 120.570 -0.693 0.000 2.405 114 I HA 0.225 4.395 4.170 0.001 0.000 0.280 114 I C -2.032 173.358 176.117 -1.212 0.000 1.027 114 I CA -2.269 58.497 61.300 -0.890 0.000 1.161 114 I CB 1.488 39.238 38.000 -0.417 0.000 1.300 114 I HN 0.137 nan 8.210 nan 0.000 0.463 115 P HA 0.100 nan 4.420 nan 0.000 0.273 115 P C -0.603 176.597 177.300 -0.167 0.000 1.250 115 P CA -0.416 62.199 63.100 -0.809 0.000 0.793 115 P CB 0.524 31.980 31.700 -0.408 0.000 1.011 116 E N -0.121 120.089 120.200 0.017 0.000 2.415 116 E HA 0.358 4.708 4.350 0.001 0.000 0.262 116 E C 1.248 177.979 176.600 0.217 0.000 1.038 116 E CA 1.473 57.951 56.400 0.129 0.000 0.921 116 E CB -0.479 29.295 29.700 0.123 0.000 0.950 116 E HN 0.732 nan 8.360 nan 0.000 0.438 117 G N 1.134 110.043 108.800 0.182 0.000 2.179 117 G HA2 -0.224 3.736 3.960 0.001 0.000 0.220 117 G HA3 -0.224 3.736 3.960 0.001 0.000 0.220 117 G C -0.366 174.457 174.900 -0.128 0.000 0.990 117 G CA -0.574 44.557 45.100 0.051 0.000 0.646 117 G HN 0.292 nan 8.290 nan 0.000 0.517 118 F N 0.866 120.802 119.950 -0.023 0.000 2.561 118 F HA 0.833 5.361 4.527 0.002 0.000 0.321 118 F C 0.511 176.345 175.800 0.057 0.000 1.065 118 F CA -0.540 57.449 58.000 -0.020 0.000 0.934 118 F CB 2.055 41.029 39.000 -0.044 0.000 1.215 118 F HN 0.292 nan 8.300 nan 0.000 0.471 119 A N 1.260 124.210 122.820 0.217 0.000 2.312 119 A HA 0.534 4.854 4.320 0.001 0.000 0.328 119 A C -1.214 176.571 177.584 0.336 0.000 1.158 119 A CA -0.351 51.862 52.037 0.294 0.000 0.821 119 A CB 0.659 19.779 19.000 0.200 0.000 1.170 119 A HN 0.893 nan 8.150 nan 0.000 0.490 120 H N 0.255 119.454 119.070 0.215 0.000 2.690 120 H HA 0.667 5.224 4.556 0.001 0.000 0.368 120 H C -0.340 175.043 175.328 0.091 0.000 1.150 120 H CA -0.063 56.074 56.048 0.148 0.000 1.174 120 H CB 2.070 31.910 29.762 0.131 0.000 1.684 120 H HN 0.989 nan 8.280 nan 0.000 0.538 121 G N 2.405 110.865 108.800 -0.567 0.000 2.646 121 G HA2 0.463 4.424 3.960 0.001 0.000 0.291 121 G HA3 0.463 4.424 3.960 0.001 0.000 0.291 121 G C -2.057 172.724 174.900 -0.198 0.000 1.445 121 G CA -0.605 44.233 45.100 -0.437 0.000 0.814 121 G HN 0.597 nan 8.290 nan 0.000 0.495 122 F N -1.247 118.570 119.950 -0.222 0.000 2.703 122 F HA 0.787 5.314 4.527 0.001 0.000 0.308 122 F C -1.536 174.289 175.800 0.042 0.000 1.126 122 F CA -1.393 56.584 58.000 -0.038 0.000 0.959 122 F CB 1.345 40.170 39.000 -0.291 0.000 1.297 122 F HN 0.497 nan 8.300 nan 0.000 0.441 123 V N 1.086 121.274 119.914 0.456 0.000 2.680 123 V HA 0.552 4.673 4.120 0.001 0.000 0.309 123 V C -0.313 175.996 176.094 0.359 0.000 1.052 123 V CA -0.768 61.691 62.300 0.264 0.000 0.908 123 V CB 1.968 34.053 31.823 0.436 0.000 1.001 123 V HN 0.939 nan 8.190 nan 0.000 0.431 124 T N 5.355 120.033 114.554 0.207 0.000 2.794 124 T HA 0.391 4.742 4.350 0.001 0.000 0.296 124 T C 1.041 175.834 174.700 0.155 0.000 0.949 124 T CA -0.006 62.217 62.100 0.205 0.000 1.101 124 T CB 0.621 69.559 68.868 0.117 0.000 0.905 124 T HN 0.474 nan 8.240 nan 0.000 0.516 125 L N 2.148 123.477 121.223 0.178 0.000 2.470 125 L HA 0.144 4.484 4.340 0.001 0.000 0.219 125 L C 1.681 178.613 176.870 0.104 0.000 1.071 125 L CA -0.044 54.884 54.840 0.147 0.000 0.850 125 L CB -0.077 42.083 42.059 0.169 0.000 1.040 125 L HN 0.595 nan 8.230 nan 0.000 0.475 126 S N -1.117 114.650 115.700 0.111 0.000 2.681 126 S HA 0.077 4.548 4.470 0.001 0.000 0.270 126 S C 0.976 175.623 174.600 0.079 0.000 1.209 126 S CA -0.561 57.700 58.200 0.103 0.000 0.988 126 S CB 1.499 64.775 63.200 0.128 0.000 1.006 126 S HN 0.195 nan 8.310 nan 0.000 0.558 127 E N -0.411 119.852 120.200 0.105 0.000 2.070 127 E HA -0.158 4.192 4.350 0.001 0.000 0.197 127 E C -0.700 175.897 176.600 -0.004 0.000 1.004 127 E CA 1.316 57.773 56.400 0.094 0.000 0.805 127 E CB 0.023 29.866 29.700 0.238 0.000 0.744 127 E HN 0.672 nan 8.360 nan 0.000 0.451 128 Y N -1.967 118.374 120.300 0.068 0.000 2.534 128 Y HA 0.580 5.131 4.550 0.001 0.000 0.345 128 Y C -0.588 175.377 175.900 0.109 0.000 1.031 128 Y CA -0.648 57.502 58.100 0.083 0.000 1.022 128 Y CB 2.298 40.804 38.460 0.075 0.000 1.292 128 Y HN -0.014 nan 8.280 nan 0.000 0.459 129 A N 1.737 124.727 122.820 0.283 0.000 2.422 129 A HA 0.743 5.064 4.320 0.001 0.000 0.302 129 A C -1.371 176.380 177.584 0.278 0.000 1.041 129 A CA -0.838 51.349 52.037 0.249 0.000 0.708 129 A CB 1.287 20.427 19.000 0.233 0.000 1.257 129 A HN 0.731 nan 8.150 nan 0.000 0.414 130 E N 1.310 121.654 120.200 0.240 0.000 2.129 130 E HA 0.377 4.728 4.350 0.001 0.000 0.268 130 E C -1.765 174.947 176.600 0.187 0.000 0.900 130 E CA -0.225 56.331 56.400 0.259 0.000 0.755 130 E CB 1.856 31.707 29.700 0.253 0.000 1.117 130 E HN 0.513 nan 8.360 nan 0.000 0.410 131 F N 4.409 124.390 119.950 0.052 0.000 2.420 131 F HA 0.407 4.934 4.527 0.001 0.000 0.342 131 F C -1.011 174.802 175.800 0.021 0.000 1.113 131 F CA -0.601 57.365 58.000 -0.056 0.000 1.059 131 F CB 0.549 39.415 39.000 -0.222 0.000 1.128 131 F HN 0.282 nan 8.300 nan 0.000 0.475 132 L N 7.215 128.172 121.223 -0.443 0.000 2.362 132 L HA 0.577 4.917 4.340 0.001 0.000 0.271 132 L C -1.350 175.346 176.870 -0.290 0.000 1.002 132 L CA -1.208 53.449 54.840 -0.306 0.000 0.818 132 L CB 1.941 43.792 42.059 -0.347 0.000 1.298 132 L HN 0.711 nan 8.230 nan 0.000 0.420 133 Y N -0.079 120.051 120.300 -0.283 0.000 2.677 133 Y HA 0.617 5.168 4.550 0.001 0.000 0.334 133 Y C -1.691 174.112 175.900 -0.161 0.000 1.196 133 Y CA -1.456 56.492 58.100 -0.254 0.000 1.059 133 Y CB 1.434 39.788 38.460 -0.176 0.000 1.315 133 Y HN 0.366 nan 8.280 nan 0.000 0.455 134 K N 1.811 122.185 120.400 -0.043 0.000 2.270 134 K HA 0.889 5.209 4.320 0.001 0.000 0.255 134 K C -1.181 175.617 176.600 0.330 0.000 0.936 134 K CA -1.010 55.215 56.287 -0.104 0.000 0.809 134 K CB 2.345 34.422 32.500 -0.705 0.000 1.131 134 K HN 0.878 nan 8.250 nan 0.000 0.427 135 A N 0.771 123.794 122.820 0.338 0.000 2.350 135 A HA 0.353 4.674 4.320 0.001 0.000 0.324 135 A C 0.793 178.487 177.584 0.183 0.000 1.118 135 A CA -0.689 51.550 52.037 0.337 0.000 0.783 135 A CB 0.917 20.064 19.000 0.245 0.000 1.236 135 A HN 0.828 nan 8.150 nan 0.000 0.457 136 T N -0.766 113.805 114.554 0.028 0.000 3.085 136 T HA 0.082 4.433 4.350 0.001 0.000 0.263 136 T C 0.569 175.180 174.700 -0.148 0.000 1.127 136 T CA 0.720 62.699 62.100 -0.201 0.000 1.103 136 T CB -0.267 68.483 68.868 -0.198 0.000 0.921 136 T HN 0.500 nan 8.240 nan 0.000 0.510 137 N N -0.514 118.135 118.700 -0.086 0.000 2.525 137 N HA 0.346 5.086 4.740 0.001 0.000 0.270 137 N C -1.755 173.692 175.510 -0.105 0.000 1.321 137 N CA -0.828 52.145 53.050 -0.128 0.000 0.797 137 N CB 1.565 40.062 38.487 0.016 0.000 1.529 137 N HN 0.077 nan 8.380 nan 0.000 0.491 138 Y N 0.766 121.132 120.300 0.112 0.000 2.397 138 Y HA 0.110 4.661 4.550 0.000 0.000 0.335 138 Y C 0.623 176.635 175.900 0.187 0.000 1.213 138 Y CA 0.106 58.288 58.100 0.136 0.000 1.391 138 Y CB 0.153 38.673 38.460 0.100 0.000 1.293 138 Y HN 0.348 nan 8.280 nan 0.000 0.557 139 Y N 1.816 122.259 120.300 0.238 0.000 2.811 139 Y HA 0.106 4.657 4.550 0.002 0.000 0.334 139 Y C 0.249 176.225 175.900 0.127 0.000 1.247 139 Y CA 0.153 58.346 58.100 0.154 0.000 1.526 139 Y CB 0.361 38.896 38.460 0.126 0.000 1.284 139 Y HN 0.470 nan 8.280 nan 0.000 0.586 140 S N 7.915 123.467 115.700 -0.248 0.000 2.381 140 S HA 0.372 4.842 4.470 0.001 0.000 0.193 140 S C -2.012 172.337 174.600 -0.419 0.000 1.287 140 S CA -1.176 56.843 58.200 -0.301 0.000 1.199 140 S CB 0.747 63.908 63.200 -0.064 0.000 1.214 140 S HN 0.549 nan 8.310 nan 0.000 0.444 141 P HA -0.164 nan 4.420 nan 0.000 0.216 141 P C 1.690 178.865 177.300 -0.209 0.000 1.154 141 P CA 1.614 64.460 63.100 -0.425 0.000 0.865 141 P CB 0.062 31.535 31.700 -0.379 0.000 0.789 142 S N -2.079 113.521 115.700 -0.166 0.000 2.423 142 S HA -0.055 4.415 4.470 0.001 0.000 0.231 142 S C 1.846 176.401 174.600 -0.075 0.000 1.014 142 S CA 1.365 59.507 58.200 -0.096 0.000 0.965 142 S CB -1.133 62.025 63.200 -0.069 0.000 0.785 142 S HN 0.035 nan 8.310 nan 0.000 0.495 143 S N 0.846 116.497 115.700 -0.082 0.000 2.524 143 S HA 0.185 4.655 4.470 0.001 0.000 0.216 143 S C 0.564 175.115 174.600 -0.081 0.000 0.987 143 S CA -0.270 57.905 58.200 -0.041 0.000 0.909 143 S CB -0.091 63.107 63.200 -0.003 0.000 0.781 143 S HN 0.718 nan 8.310 nan 0.000 0.521 144 E N 1.001 121.119 120.200 -0.136 0.000 2.398 144 E HA 0.405 4.756 4.350 0.001 0.000 0.263 144 E C 0.015 176.407 176.600 -0.347 0.000 1.046 144 E CA -0.228 56.043 56.400 -0.215 0.000 0.908 144 E CB 0.515 30.126 29.700 -0.149 0.000 0.963 144 E HN 0.330 nan 8.360 nan 0.000 0.431 145 G N 1.260 109.626 108.800 -0.724 0.000 2.672 145 G HA2 0.522 4.483 3.960 0.001 0.000 0.292 145 G HA3 0.522 4.483 3.960 0.001 0.000 0.292 145 G C -1.304 173.161 174.900 -0.725 0.000 1.375 145 G CA -0.343 44.242 45.100 -0.859 0.000 0.890 145 G HN 0.590 nan 8.290 nan 0.000 0.476 146 S N -1.105 114.497 115.700 -0.163 0.000 2.651 146 S HA 0.848 5.319 4.470 0.001 0.000 0.279 146 S C -1.094 173.666 174.600 0.265 0.000 1.148 146 S CA -0.819 57.471 58.200 0.151 0.000 0.837 146 S CB 1.900 65.217 63.200 0.194 0.000 1.138 146 S HN 0.703 nan 8.310 nan 0.000 0.478 147 I N 1.159 121.873 120.570 0.240 0.000 2.607 147 I HA 0.330 4.500 4.170 0.001 0.000 0.290 147 I C -1.187 175.000 176.117 0.118 0.000 1.129 147 I CA -0.962 60.444 61.300 0.178 0.000 1.042 147 I CB 2.020 40.129 38.000 0.181 0.000 1.242 147 I HN 0.627 nan 8.210 nan 0.000 0.421 148 L N 7.112 128.374 121.223 0.066 0.000 2.540 148 L HA -0.006 4.335 4.340 0.001 0.000 0.276 148 L C 1.226 178.088 176.870 -0.013 0.000 1.212 148 L CA 0.359 55.217 54.840 0.029 0.000 0.893 148 L CB 0.238 42.257 42.059 -0.066 0.000 1.138 148 L HN 0.770 nan 8.230 nan 0.000 0.491 149 W N 4.254 125.530 121.300 -0.040 0.000 2.305 149 W HA -0.263 4.398 4.660 0.001 0.000 0.308 149 W C 1.049 177.665 176.519 0.162 0.000 1.226 149 W CA 1.462 58.806 57.345 -0.002 0.000 1.253 149 W CB -1.207 28.046 29.460 -0.346 0.000 1.146 149 W HN 0.825 nan 8.180 nan 0.000 0.507 150 N N 1.298 119.289 118.700 -1.183 0.000 2.327 150 N HA -0.061 4.680 4.740 0.001 0.000 0.231 150 N C -0.149 175.086 175.510 -0.459 0.000 1.130 150 N CA 0.171 52.648 53.050 -0.954 0.000 0.845 150 N CB -0.915 36.523 38.487 -1.749 0.000 1.073 150 N HN 0.142 nan 8.380 nan 0.000 0.496 151 D N 1.185 121.419 120.400 -0.278 0.000 2.531 151 D HA -0.117 4.523 4.640 0.001 0.000 0.239 151 D C 0.606 176.826 176.300 -0.133 0.000 1.144 151 D CA 0.200 54.101 54.000 -0.167 0.000 0.869 151 D CB 1.195 41.939 40.800 -0.093 0.000 1.160 151 D HN 0.191 nan 8.370 nan 0.000 0.484 152 E N 3.675 123.808 120.200 -0.111 0.000 2.152 152 E HA -0.106 4.244 4.350 0.001 0.000 0.192 152 E C 1.822 178.392 176.600 -0.050 0.000 0.983 152 E CA 1.424 57.777 56.400 -0.078 0.000 0.818 152 E CB -0.188 29.474 29.700 -0.063 0.000 0.758 152 E HN 0.580 nan 8.360 nan 0.000 0.467 153 A N 0.434 123.226 122.820 -0.047 0.000 1.940 153 A HA -0.155 4.166 4.320 0.001 0.000 0.219 153 A C 2.251 179.810 177.584 -0.042 0.000 1.176 153 A CA 1.593 53.608 52.037 -0.036 0.000 0.631 153 A CB -0.584 18.395 19.000 -0.035 0.000 0.814 153 A HN 0.364 nan 8.150 nan 0.000 0.446 154 I N -1.276 119.258 120.570 -0.060 0.000 2.400 154 I HA 0.070 4.241 4.170 0.001 0.000 0.248 154 I C 1.698 177.816 176.117 0.001 0.000 1.109 154 I CA 0.797 62.075 61.300 -0.036 0.000 1.425 154 I CB -0.513 37.437 38.000 -0.082 0.000 1.094 154 I HN 0.463 nan 8.210 nan 0.000 0.425 155 G N 2.725 111.478 108.800 -0.079 0.000 2.314 155 G HA2 -0.264 3.696 3.960 0.001 0.000 0.292 155 G HA3 -0.264 3.696 3.960 0.001 0.000 0.292 155 G C 0.128 174.865 174.900 -0.272 0.000 1.059 155 G CA -0.195 44.856 45.100 -0.083 0.000 0.982 155 G HN 0.340 nan 8.290 nan 0.000 0.505 156 I N -0.163 120.020 120.570 -0.645 0.000 2.648 156 I HA 0.093 4.264 4.170 0.001 0.000 0.284 156 I C 0.906 176.454 176.117 -0.948 0.000 1.153 156 I CA 0.451 60.880 61.300 -1.450 0.000 1.426 156 I CB 0.588 37.728 38.000 -1.433 0.000 1.381 156 I HN 0.231 nan 8.210 nan 0.000 0.571 157 E N 6.003 125.604 120.200 -1.000 0.000 1.986 157 E HA 0.137 4.487 4.350 0.001 0.000 0.264 157 E C -1.355 174.870 176.600 -0.625 0.000 1.023 157 E CA -0.413 55.719 56.400 -0.446 0.000 0.834 157 E CB 0.466 30.121 29.700 -0.074 0.000 1.111 157 E HN 0.345 nan 8.360 nan 0.000 0.417 158 W N 3.328 124.332 121.300 -0.492 0.000 2.266 158 W HA 0.171 4.831 4.660 0.000 0.000 0.317 158 W C -1.461 174.457 176.519 -1.002 0.000 1.310 158 W CA -1.626 55.220 57.345 -0.832 0.000 1.207 158 W CB 0.120 28.931 29.460 -1.082 0.000 1.199 158 W HN 0.503 nan 8.180 nan 0.000 0.544 159 P HA -0.166 nan 4.420 nan 0.000 0.215 159 P C 0.194 177.303 177.300 -0.318 0.000 1.157 159 P CA 0.876 63.649 63.100 -0.545 0.000 0.863 159 P CB -0.127 31.245 31.700 -0.546 0.000 0.787 160 F N 0.265 120.207 119.950 -0.014 0.000 2.626 160 F HA 0.092 4.620 4.527 0.001 0.000 0.354 160 F C 1.251 177.045 175.800 -0.010 0.000 1.168 160 F CA -0.423 57.566 58.000 -0.018 0.000 1.368 160 F CB -0.941 38.030 39.000 -0.049 0.000 1.092 160 F HN -0.121 nan 8.300 nan 0.000 0.612 161 S N -0.724 115.137 115.700 0.269 0.000 2.540 161 S HA 0.133 4.604 4.470 0.001 0.000 0.218 161 S C 0.189 174.898 174.600 0.181 0.000 0.977 161 S CA -0.300 58.008 58.200 0.180 0.000 0.918 161 S CB -0.337 62.914 63.200 0.085 0.000 0.806 161 S HN 0.829 nan 8.310 nan 0.000 0.496 162 Q N 1.014 120.918 119.800 0.173 0.000 2.399 162 Q HA 0.538 4.879 4.340 0.001 0.000 0.276 162 Q C -0.659 175.203 176.000 -0.229 0.000 1.098 162 Q CA -1.030 54.766 55.803 -0.012 0.000 0.827 162 Q CB 0.965 29.662 28.738 -0.069 0.000 1.386 162 Q HN 0.297 nan 8.270 nan 0.000 0.443 163 L N 2.197 123.278 121.223 -0.238 0.000 2.540 163 L HA 0.134 4.474 4.340 0.001 0.000 0.276 163 L C -1.920 174.536 176.870 -0.690 0.000 1.212 163 L CA -1.204 53.395 54.840 -0.402 0.000 0.893 163 L CB 0.003 41.921 42.059 -0.235 0.000 1.138 163 L HN 0.398 nan 8.230 nan 0.000 0.491 164 P HA 0.166 nan 4.420 nan 0.000 0.277 164 P C -1.079 175.767 177.300 -0.756 0.000 1.240 164 P CA -0.502 61.905 63.100 -1.155 0.000 0.798 164 P CB 0.661 31.349 31.700 -1.686 0.000 0.979 165 E N 1.388 121.237 120.200 -0.585 0.000 2.174 165 E HA 0.406 4.756 4.350 0.001 0.000 0.282 165 E C -0.639 175.709 176.600 -0.420 0.000 0.992 165 E CA -0.478 55.674 56.400 -0.413 0.000 0.803 165 E CB 0.758 30.275 29.700 -0.304 0.000 1.090 165 E HN 0.329 nan 8.360 nan 0.000 0.396 166 L N 1.868 122.883 121.223 -0.348 0.000 2.354 166 L HA 0.337 4.678 4.340 0.001 0.000 0.269 166 L C 0.477 177.241 176.870 -0.177 0.000 1.005 166 L CA -0.925 53.739 54.840 -0.294 0.000 0.819 166 L CB 1.918 43.803 42.059 -0.291 0.000 1.311 166 L HN 0.543 nan 8.230 nan 0.000 0.423 167 S N 0.939 116.558 115.700 -0.136 0.000 2.589 167 S HA 0.236 4.707 4.470 0.001 0.000 0.265 167 S C 1.147 175.712 174.600 -0.058 0.000 1.342 167 S CA -0.002 58.150 58.200 -0.079 0.000 1.005 167 S CB 1.285 64.457 63.200 -0.047 0.000 0.909 167 S HN 0.733 nan 8.310 nan 0.000 0.555 168 A N 0.974 123.771 122.820 -0.038 0.000 1.969 168 A HA -0.058 4.263 4.320 0.001 0.000 0.218 168 A C 2.189 179.770 177.584 -0.005 0.000 1.169 168 A CA 1.549 53.572 52.037 -0.024 0.000 0.635 168 A CB -0.772 18.217 19.000 -0.018 0.000 0.810 168 A HN 0.916 nan 8.150 nan 0.000 0.445 169 K N -0.441 119.960 120.400 0.002 0.000 2.057 169 K HA -0.176 4.145 4.320 0.001 0.000 0.207 169 K C 1.086 177.715 176.600 0.048 0.000 1.049 169 K CA 1.665 57.965 56.287 0.020 0.000 0.931 169 K CB -0.132 32.378 32.500 0.017 0.000 0.714 169 K HN 0.374 nan 8.250 nan 0.000 0.440 170 D N 0.065 120.496 120.400 0.052 0.000 2.194 170 D HA -0.058 4.582 4.640 0.001 0.000 0.204 170 D C 1.637 177.969 176.300 0.054 0.000 0.964 170 D CA 0.925 54.966 54.000 0.069 0.000 0.846 170 D CB -0.041 40.767 40.800 0.014 0.000 0.962 170 D HN 0.281 nan 8.370 nan 0.000 0.490 171 A N 0.840 123.671 122.820 0.018 0.000 2.019 171 A HA 0.037 4.358 4.320 0.001 0.000 0.219 171 A C 2.095 179.712 177.584 0.055 0.000 1.164 171 A CA 1.603 53.663 52.037 0.038 0.000 0.644 171 A CB -0.281 18.714 19.000 -0.007 0.000 0.805 171 A HN 0.205 nan 8.150 nan 0.000 0.449 172 A N -0.788 122.057 122.820 0.042 0.000 2.307 172 A HA 0.629 4.949 4.320 0.001 0.000 0.218 172 A C 1.191 178.804 177.584 0.048 0.000 1.228 172 A CA 0.533 52.593 52.037 0.037 0.000 0.857 172 A CB -0.810 18.205 19.000 0.024 0.000 0.897 172 A HN 0.894 nan 8.150 nan 0.000 0.495 173 A N 1.219 124.080 122.820 0.068 0.000 2.483 173 A HA 0.500 4.820 4.320 0.001 0.000 0.238 173 A C -2.209 175.412 177.584 0.061 0.000 1.070 173 A CA -0.700 51.384 52.037 0.078 0.000 0.770 173 A CB -0.238 18.826 19.000 0.107 0.000 1.008 173 A HN 0.303 nan 8.150 nan 0.000 0.497 174 P HA 0.465 nan 4.420 nan 0.000 0.282 174 P C -0.483 176.844 177.300 0.045 0.000 1.287 174 P CA -0.596 62.535 63.100 0.051 0.000 0.792 174 P CB 0.437 32.176 31.700 0.065 0.000 1.163 175 L N 0.329 121.568 121.223 0.026 0.000 2.439 175 L HA 0.182 4.523 4.340 0.001 0.000 0.259 175 L C 1.904 178.795 176.870 0.035 0.000 1.129 175 L CA -0.687 54.158 54.840 0.009 0.000 0.803 175 L CB 0.137 42.191 42.059 -0.010 0.000 1.161 175 L HN 0.300 nan 8.230 nan 0.000 0.462 176 L N 1.586 122.822 121.223 0.021 0.000 2.021 176 L HA -0.270 4.071 4.340 0.001 0.000 0.215 176 L C 2.192 179.102 176.870 0.068 0.000 1.074 176 L CA 2.117 56.979 54.840 0.036 0.000 0.760 176 L CB -0.707 41.346 42.059 -0.011 0.000 0.889 176 L HN 0.872 nan 8.230 nan 0.000 0.433 177 D N -2.230 118.203 120.400 0.055 0.000 2.378 177 D HA -0.185 4.456 4.640 0.001 0.000 0.222 177 D C 1.350 177.685 176.300 0.059 0.000 0.980 177 D CA 0.622 54.660 54.000 0.063 0.000 0.907 177 D CB -0.089 40.739 40.800 0.046 0.000 0.899 177 D HN 0.479 nan 8.370 nan 0.000 0.527 178 Q N 0.229 120.065 119.800 0.060 0.000 2.350 178 Q HA 0.287 4.628 4.340 0.001 0.000 0.225 178 Q C 0.866 176.919 176.000 0.087 0.000 0.878 178 Q CA 0.041 55.880 55.803 0.060 0.000 0.935 178 Q CB 0.495 29.261 28.738 0.046 0.000 1.099 178 Q HN 0.332 nan 8.270 nan 0.000 0.527 179 A N 1.515 124.405 122.820 0.116 0.000 2.520 179 A HA 0.099 4.420 4.320 0.001 0.000 0.235 179 A C 0.063 177.765 177.584 0.197 0.000 1.065 179 A CA -0.148 52.000 52.037 0.186 0.000 0.764 179 A CB 0.007 19.149 19.000 0.238 0.000 1.002 179 A HN 0.257 nan 8.150 nan 0.000 0.502 180 L N 3.590 124.961 121.223 0.247 0.000 2.389 180 L HA 0.266 4.606 4.340 0.001 0.000 0.265 180 L C 0.862 177.937 176.870 0.342 0.000 1.167 180 L CA 0.285 55.253 54.840 0.213 0.000 1.045 180 L CB -0.395 41.748 42.059 0.141 0.000 1.351 180 L HN 0.747 nan 8.230 nan 0.000 0.419 181 L N 1.053 122.419 121.223 0.238 0.000 2.201 181 L HA 0.011 4.352 4.340 0.001 0.000 0.212 181 L C 0.481 177.435 176.870 0.139 0.000 1.105 181 L CA 0.745 55.669 54.840 0.139 0.000 0.775 181 L CB -0.538 41.529 42.059 0.014 0.000 0.913 181 L HN 0.517 nan 8.230 nan 0.000 0.440 182 T N -0.935 113.689 114.554 0.118 0.000 2.896 182 T HA 0.567 4.918 4.350 0.001 0.000 0.297 182 T C -0.960 173.788 174.700 0.081 0.000 1.108 182 T CA -0.639 61.513 62.100 0.087 0.000 1.004 182 T CB 2.806 71.693 68.868 0.032 0.000 1.159 182 T HN 0.030 nan 8.240 nan 0.000 0.499 183 E N 0.000 120.241 120.200 0.068 0.000 2.725 183 E HA 0.000 4.351 4.350 0.001 0.000 0.291 183 E CA 0.000 56.432 56.400 0.053 0.000 0.976 183 E CB 0.000 29.726 29.700 0.043 0.000 0.812 183 E HN 0.000 nan 8.360 nan 0.000 0.440