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 1a88_1_B DATA FIRST_RESID 1 DATA SEQUENCE GTVTTSDGTN IFYKDWGPRD GLPVVFHHGW PLSADDWDNQ MLFFLSHGYR DATA SEQUENCE VIAHDRRGHG RSDQPSTGHD MDTYAADVAA LTEALDLRGA VHIGHSTGGG DATA SEQUENCE EVARYVARAE PGRVAKAVLV SAVPPVMVKS DTNPDGLPLE VFDEFRAALA DATA SEQUENCE ANRAQFYIDV PSGPFYGFNR EGATVSQGLI DHWWLQGMMG AANAHYECIA DATA SEQUENCE AFSETDFTDD LKRIDVPVLV AHGTDDQVVP YADAAPKSAE LLANATLKSY DATA SEQUENCE EGLPHGMLST HPEVLNPDLL AFVKS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.491 174.900 -0.682 0.000 0.946 1 G CA 0.000 44.614 45.100 -0.810 0.000 0.502 2 T N -2.837 111.634 114.554 -0.140 0.000 2.909 2 T HA 0.756 5.105 4.350 -0.001 0.000 0.299 2 T C -1.265 173.574 174.700 0.232 0.000 1.073 2 T CA -0.820 61.335 62.100 0.091 0.000 0.999 2 T CB 2.064 70.996 68.868 0.106 0.000 1.098 2 T HN 1.000 nan 8.240 nan 0.000 0.477 3 V N 1.807 121.855 119.914 0.223 0.000 2.604 3 V HA 0.590 4.710 4.120 -0.001 0.000 0.305 3 V C -0.059 176.093 176.094 0.098 0.000 1.043 3 V CA -0.625 61.754 62.300 0.132 0.000 0.888 3 V CB 2.347 34.200 31.823 0.049 0.000 0.995 3 V HN 1.176 nan 8.190 nan 0.000 0.429 4 T N 3.618 118.215 114.554 0.071 0.000 2.767 4 T HA 0.447 4.797 4.350 -0.001 0.000 0.288 4 T C 0.371 175.101 174.700 0.049 0.000 0.963 4 T CA -0.307 61.831 62.100 0.064 0.000 1.019 4 T CB 1.114 70.014 68.868 0.054 0.000 0.923 4 T HN 0.932 nan 8.240 nan 0.000 0.468 5 T N -0.294 114.291 114.554 0.053 0.000 2.814 5 T HA 0.257 4.607 4.350 -0.001 0.000 0.284 5 T C 1.927 176.648 174.700 0.035 0.000 0.998 5 T CA -0.175 61.950 62.100 0.042 0.000 0.935 5 T CB 0.533 69.433 68.868 0.054 0.000 1.167 5 T HN 0.466 nan 8.240 nan 0.000 0.545 6 S N 0.302 116.020 115.700 0.029 0.000 2.399 6 S HA -0.158 4.312 4.470 -0.001 0.000 0.231 6 S C 1.341 175.955 174.600 0.023 0.000 1.022 6 S CA 1.236 59.450 58.200 0.024 0.000 0.983 6 S CB -0.894 62.317 63.200 0.019 0.000 0.803 6 S HN 0.909 nan 8.310 nan 0.000 0.480 7 D N 0.336 120.750 120.400 0.025 0.000 2.328 7 D HA 0.265 4.905 4.640 -0.001 0.000 0.226 7 D C 1.354 177.671 176.300 0.028 0.000 1.066 7 D CA 0.555 54.568 54.000 0.022 0.000 0.861 7 D CB -0.553 40.256 40.800 0.015 0.000 0.912 7 D HN 0.633 nan 8.370 nan 0.000 0.521 8 G N -0.455 108.366 108.800 0.035 0.000 2.175 8 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.244 8 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.244 8 G C 0.357 175.288 174.900 0.051 0.000 0.982 8 G CA 0.213 45.337 45.100 0.039 0.000 0.641 8 G HN 0.438 nan 8.290 nan 0.000 0.527 9 T N 2.381 116.971 114.554 0.060 0.000 2.870 9 T HA 0.382 4.732 4.350 -0.001 0.000 0.300 9 T C 0.327 175.082 174.700 0.093 0.000 0.989 9 T CA -0.141 62.007 62.100 0.080 0.000 1.139 9 T CB 0.687 69.611 68.868 0.093 0.000 0.920 9 T HN 0.294 nan 8.240 nan 0.000 0.537 10 N N 3.334 122.095 118.700 0.102 0.000 2.444 10 N HA 0.252 4.992 4.740 -0.001 0.000 0.271 10 N C -0.600 175.006 175.510 0.159 0.000 1.069 10 N CA -0.398 52.724 53.050 0.119 0.000 0.965 10 N CB 0.868 39.423 38.487 0.112 0.000 1.092 10 N HN 0.399 nan 8.380 nan 0.000 0.476 11 I N 3.047 123.725 120.570 0.180 0.000 2.354 11 I HA 0.254 4.424 4.170 -0.001 0.000 0.292 11 I C 0.124 176.417 176.117 0.292 0.000 0.989 11 I CA -0.779 60.661 61.300 0.234 0.000 1.188 11 I CB 0.438 38.560 38.000 0.205 0.000 1.342 11 I HN 0.340 nan 8.210 nan 0.000 0.457 12 F N 9.191 129.235 119.950 0.157 0.000 2.384 12 F HA 0.515 5.042 4.527 -0.000 0.000 0.338 12 F C -0.652 175.260 175.800 0.187 0.000 1.103 12 F CA -0.206 57.858 58.000 0.106 0.000 1.157 12 F CB 0.650 39.675 39.000 0.042 0.000 1.167 12 F HN 0.416 nan 8.300 nan 0.000 0.529 13 Y N 2.190 121.980 120.300 -0.850 0.000 2.597 13 Y HA 0.670 5.220 4.550 -0.000 0.000 0.340 13 Y C -1.838 173.531 175.900 -0.884 0.000 1.097 13 Y CA -1.724 56.006 58.100 -0.616 0.000 1.037 13 Y CB 1.069 39.373 38.460 -0.260 0.000 1.305 13 Y HN 0.520 nan 8.280 nan 0.000 0.463 14 K N 1.148 121.277 120.400 -0.452 0.000 2.203 14 K HA 0.485 4.805 4.320 -0.001 0.000 0.251 14 K C -1.730 174.684 176.600 -0.311 0.000 0.944 14 K CA -0.952 55.011 56.287 -0.542 0.000 0.829 14 K CB 1.650 33.649 32.500 -0.835 0.000 1.125 14 K HN 0.726 nan 8.250 nan 0.000 0.430 15 D N 2.158 122.400 120.400 -0.264 0.000 2.319 15 D HA 0.211 4.851 4.640 -0.001 0.000 0.237 15 D C -1.486 174.921 176.300 0.178 0.000 1.353 15 D CA -0.421 53.573 54.000 -0.010 0.000 0.992 15 D CB 0.517 41.436 40.800 0.199 0.000 1.368 15 D HN 0.310 nan 8.370 nan 0.000 0.564 16 W N 2.719 124.066 121.300 0.078 0.000 2.655 16 W HA 0.780 5.440 4.660 -0.001 0.000 0.358 16 W C 0.960 177.524 176.519 0.075 0.000 1.100 16 W CA -0.250 57.137 57.345 0.069 0.000 1.195 16 W CB 1.154 30.661 29.460 0.077 0.000 1.403 16 W HN 0.685 nan 8.180 nan 0.000 0.589 17 G N 1.127 110.103 108.800 0.294 0.000 2.631 17 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.504 17 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.504 17 G C -2.999 171.974 174.900 0.123 0.000 1.306 17 G CA -1.471 43.742 45.100 0.188 0.000 0.897 17 G HN 0.243 nan 8.290 nan 0.000 0.520 18 P HA 0.231 nan 4.420 nan 0.000 0.264 18 P C 1.058 178.389 177.300 0.052 0.000 1.193 18 P CA -0.241 62.889 63.100 0.050 0.000 0.763 18 P CB 0.548 32.262 31.700 0.023 0.000 0.810 19 R N 2.983 123.509 120.500 0.043 0.000 2.120 19 R HA -0.111 4.229 4.340 -0.001 0.000 0.234 19 R C 1.102 177.417 176.300 0.024 0.000 1.123 19 R CA 1.508 57.631 56.100 0.038 0.000 0.975 19 R CB -0.811 29.509 30.300 0.033 0.000 0.866 19 R HN 0.640 nan 8.270 nan 0.000 0.446 20 D N 0.121 120.530 120.400 0.015 0.000 2.340 20 D HA -0.003 4.636 4.640 -0.001 0.000 0.220 20 D C 0.828 177.127 176.300 -0.002 0.000 1.039 20 D CA 0.086 54.088 54.000 0.004 0.000 0.866 20 D CB -0.171 40.628 40.800 -0.003 0.000 0.913 20 D HN 0.033 nan 8.370 nan 0.000 0.523 21 G N 1.103 109.907 108.800 0.006 0.000 2.636 21 G HA2 0.294 4.254 3.960 -0.001 0.000 0.246 21 G HA3 0.294 4.254 3.960 -0.001 0.000 0.246 21 G C -0.265 174.646 174.900 0.020 0.000 1.216 21 G CA -0.680 44.417 45.100 -0.006 0.000 0.854 21 G HN 0.298 nan 8.290 nan 0.000 0.572 22 L N 2.346 123.584 121.223 0.025 0.000 2.410 22 L HA 0.273 4.613 4.340 -0.001 0.000 0.273 22 L C -1.665 175.296 176.870 0.150 0.000 1.152 22 L CA -1.550 53.352 54.840 0.103 0.000 0.855 22 L CB 1.181 43.359 42.059 0.200 0.000 1.129 22 L HN 0.277 nan 8.230 nan 0.000 0.463 23 P HA 0.127 nan 4.420 nan 0.000 0.287 23 P C -1.192 176.015 177.300 -0.155 0.000 1.281 23 P CA -0.162 62.915 63.100 -0.039 0.000 0.781 23 P CB 1.403 33.056 31.700 -0.079 0.000 0.903 24 V N 5.082 124.847 119.914 -0.248 0.000 2.378 24 V HA 0.240 4.360 4.120 -0.001 0.000 0.288 24 V C 0.230 175.892 176.094 -0.721 0.000 1.016 24 V CA -0.702 61.252 62.300 -0.576 0.000 0.840 24 V CB 1.953 33.303 31.823 -0.787 0.000 0.994 24 V HN 0.259 nan 8.190 nan 0.000 0.431 25 V N 5.723 125.133 119.914 -0.840 0.000 2.398 25 V HA 0.538 4.658 4.120 -0.001 0.000 0.286 25 V C -0.564 175.083 176.094 -0.744 0.000 1.026 25 V CA -0.464 61.408 62.300 -0.712 0.000 0.868 25 V CB 1.353 32.711 31.823 -0.776 0.000 0.982 25 V HN 0.645 nan 8.190 nan 0.000 0.443 26 F N 3.080 122.728 119.950 -0.503 0.000 2.458 26 F HA 0.540 5.067 4.527 -0.000 0.000 0.336 26 F C 0.603 176.176 175.800 -0.379 0.000 1.114 26 F CA -0.466 57.084 58.000 -0.750 0.000 0.987 26 F CB 1.315 39.303 39.000 -1.686 0.000 1.130 26 F HN 0.461 nan 8.300 nan 0.000 0.458 27 H N 1.854 120.979 119.070 0.092 0.000 2.685 27 H HA 0.191 4.746 4.556 -0.001 0.000 0.307 27 H C -0.377 175.226 175.328 0.457 0.000 1.017 27 H CA -0.856 55.324 56.048 0.221 0.000 1.237 27 H CB 0.869 30.709 29.762 0.130 0.000 1.409 27 H HN 0.746 nan 8.280 nan 0.000 0.488 28 H N 1.661 121.043 119.070 0.519 0.000 2.745 28 H HA 0.356 4.911 4.556 -0.001 0.000 0.373 28 H C 0.647 176.034 175.328 0.099 0.000 1.226 28 H CA -0.255 55.954 56.048 0.269 0.000 1.435 28 H CB 0.619 30.371 29.762 -0.017 0.000 1.461 28 H HN 0.620 nan 8.280 nan 0.000 0.616 29 G N -0.695 108.257 108.800 0.253 0.000 2.537 29 G HA2 0.243 4.202 3.960 -0.001 0.000 0.297 29 G HA3 0.243 4.202 3.960 -0.001 0.000 0.297 29 G C -1.355 173.674 174.900 0.215 0.000 1.310 29 G CA -1.137 44.065 45.100 0.170 0.000 1.027 29 G HN 0.819 nan 8.290 nan 0.000 0.505 30 W N 1.109 122.378 121.300 -0.050 0.000 2.316 30 W HA 0.580 5.239 4.660 -0.001 0.000 0.321 30 W C -1.968 174.396 176.519 -0.258 0.000 1.203 30 W CA -2.314 54.994 57.345 -0.062 0.000 1.214 30 W CB 1.843 31.298 29.460 -0.009 0.000 1.169 30 W HN 0.268 nan 8.180 nan 0.000 0.561 31 P HA 0.180 nan 4.420 nan 0.000 0.209 31 P C -0.473 176.199 177.300 -1.045 0.000 1.872 31 P CA 0.110 62.281 63.100 -1.547 0.000 1.020 31 P CB 0.213 30.287 31.700 -2.711 0.000 1.813 32 L N -0.274 120.557 121.223 -0.653 0.000 2.812 32 L HA 0.661 5.000 4.340 -0.001 0.000 0.172 32 L C 1.026 177.392 176.870 -0.840 0.000 1.892 32 L CA -0.463 53.913 54.840 -0.773 0.000 2.525 32 L CB -0.149 41.459 42.059 -0.752 0.000 2.930 32 L HN 0.165 nan 8.230 nan 0.000 0.625 33 S N -2.315 112.765 115.700 -1.034 0.000 2.636 33 S HA 0.459 4.929 4.470 -0.001 0.000 0.268 33 S C 0.087 174.364 174.600 -0.537 0.000 1.159 33 S CA -0.185 57.429 58.200 -0.976 0.000 0.815 33 S CB 0.991 63.925 63.200 -0.443 0.000 1.130 33 S HN 0.580 nan 8.310 nan 0.000 0.471 34 A N 0.562 123.310 122.820 -0.120 0.000 2.084 34 A HA -0.050 4.270 4.320 -0.001 0.000 0.221 34 A C 1.310 178.961 177.584 0.111 0.000 1.161 34 A CA 2.081 54.216 52.037 0.162 0.000 0.653 34 A CB -1.208 17.904 19.000 0.187 0.000 0.802 34 A HN 0.794 nan 8.150 nan 0.000 0.457 35 D N -0.492 119.909 120.400 0.002 0.000 2.378 35 D HA -0.045 4.595 4.640 -0.001 0.000 0.222 35 D C 1.083 177.390 176.300 0.012 0.000 0.980 35 D CA 0.951 54.991 54.000 0.066 0.000 0.907 35 D CB -0.242 40.625 40.800 0.111 0.000 0.899 35 D HN 0.511 nan 8.370 nan 0.000 0.527 36 D N -1.394 118.878 120.400 -0.213 0.000 2.347 36 D HA -0.081 4.558 4.640 -0.001 0.000 0.215 36 D C 0.813 176.908 176.300 -0.342 0.000 0.976 36 D CA 0.519 54.307 54.000 -0.353 0.000 0.884 36 D CB 0.016 40.468 40.800 -0.579 0.000 0.915 36 D HN 0.284 nan 8.370 nan 0.000 0.526 37 W N 0.319 121.563 121.300 -0.093 0.000 3.316 37 W HA 0.184 4.844 4.660 0.000 0.000 0.327 37 W C 1.433 177.868 176.519 -0.141 0.000 1.232 37 W CA -0.739 56.490 57.345 -0.195 0.000 1.805 37 W CB 0.436 29.663 29.460 -0.389 0.000 1.090 37 W HN -0.179 nan 8.180 nan 0.000 0.654 38 D N 0.650 121.150 120.400 0.167 0.000 2.160 38 D HA -0.311 4.329 4.640 -0.001 0.000 0.189 38 D C 1.984 178.389 176.300 0.175 0.000 1.003 38 D CA 1.585 55.700 54.000 0.191 0.000 0.846 38 D CB -0.702 40.195 40.800 0.162 0.000 0.949 38 D HN 0.137 nan 8.370 nan 0.000 0.446 39 N N 0.380 119.160 118.700 0.132 0.000 2.036 39 N HA -0.211 4.529 4.740 -0.001 0.000 0.195 39 N C 1.706 177.339 175.510 0.205 0.000 1.037 39 N CA 1.588 54.719 53.050 0.135 0.000 0.855 39 N CB -0.061 38.470 38.487 0.074 0.000 1.033 39 N HN 0.140 nan 8.380 nan 0.000 0.423 40 Q N 0.009 119.932 119.800 0.205 0.000 2.172 40 Q HA 0.128 4.468 4.340 -0.001 0.000 0.200 40 Q C 2.217 178.413 176.000 0.327 0.000 0.964 40 Q CA 0.990 56.980 55.803 0.311 0.000 0.855 40 Q CB -0.075 28.838 28.738 0.292 0.000 0.918 40 Q HN 0.460 nan 8.270 nan 0.000 0.444 41 M N -0.607 119.038 119.600 0.076 0.000 2.132 41 M HA -0.138 4.342 4.480 -0.001 0.000 0.263 41 M C 1.765 178.286 176.300 0.368 0.000 1.065 41 M CA 1.296 56.697 55.300 0.170 0.000 1.122 41 M CB -0.176 32.488 32.600 0.106 0.000 1.365 41 M HN 0.228 nan 8.290 nan 0.000 0.411 42 L N -1.064 120.356 121.223 0.328 0.000 2.046 42 L HA -0.226 4.113 4.340 -0.001 0.000 0.208 42 L C 2.471 179.505 176.870 0.273 0.000 1.077 42 L CA 1.248 56.249 54.840 0.268 0.000 0.747 42 L CB -0.693 41.484 42.059 0.197 0.000 0.896 42 L HN 0.229 nan 8.230 nan 0.000 0.432 43 F N 0.440 120.506 119.950 0.194 0.000 2.069 43 F HA -0.275 4.252 4.527 -0.001 0.000 0.298 43 F C 2.181 178.113 175.800 0.220 0.000 1.113 43 F CA 1.657 59.754 58.000 0.161 0.000 1.214 43 F CB -0.429 38.628 39.000 0.095 0.000 0.978 43 F HN -0.136 nan 8.300 nan 0.000 0.474 44 F N 0.121 120.243 119.950 0.287 0.000 2.234 44 F HA -0.128 4.399 4.527 -0.001 0.000 0.299 44 F C 2.295 178.254 175.800 0.265 0.000 1.087 44 F CA 1.058 59.202 58.000 0.240 0.000 1.340 44 F CB -0.668 38.519 39.000 0.311 0.000 1.031 44 F HN -0.034 nan 8.300 nan 0.000 0.500 45 L N -0.371 121.080 121.223 0.380 0.000 2.042 45 L HA -0.264 4.075 4.340 -0.001 0.000 0.210 45 L C 2.652 179.591 176.870 0.114 0.000 1.076 45 L CA 1.771 56.769 54.840 0.263 0.000 0.749 45 L CB -0.700 41.501 42.059 0.237 0.000 0.893 45 L HN 0.257 nan 8.230 nan 0.000 0.432 46 S N -2.088 113.615 115.700 0.005 0.000 2.447 46 S HA -0.175 4.294 4.470 -0.001 0.000 0.233 46 S C 1.612 176.013 174.600 -0.331 0.000 1.006 46 S CA 0.638 58.735 58.200 -0.171 0.000 0.957 46 S CB -0.427 62.625 63.200 -0.247 0.000 0.773 46 S HN 0.483 nan 8.310 nan 0.000 0.507 47 H N 0.713 119.715 119.070 -0.114 0.000 2.517 47 H HA 0.311 4.866 4.556 -0.001 0.000 0.282 47 H C 1.650 176.965 175.328 -0.022 0.000 1.023 47 H CA 0.410 56.417 56.048 -0.070 0.000 1.169 47 H CB 0.228 29.938 29.762 -0.087 0.000 1.454 47 H HN 0.643 nan 8.280 nan 0.000 0.556 48 G N 0.517 109.349 108.800 0.052 0.000 2.157 48 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.239 48 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.239 48 G C -0.286 174.562 174.900 -0.086 0.000 0.982 48 G CA -0.199 44.869 45.100 -0.054 0.000 0.650 48 G HN 0.312 nan 8.290 nan 0.000 0.527 49 Y N -0.079 120.315 120.300 0.157 0.000 2.326 49 Y HA 0.621 5.171 4.550 -0.001 0.000 0.324 49 Y C 1.141 177.123 175.900 0.136 0.000 1.291 49 Y CA -0.575 57.619 58.100 0.157 0.000 1.348 49 Y CB 0.584 39.184 38.460 0.233 0.000 1.294 49 Y HN 0.193 nan 8.280 nan 0.000 0.525 50 R N 1.703 122.356 120.500 0.255 0.000 2.254 50 R HA 0.550 4.889 4.340 -0.001 0.000 0.318 50 R C -1.666 174.730 176.300 0.160 0.000 1.031 50 R CA -0.567 55.636 56.100 0.173 0.000 0.905 50 R CB 0.351 30.709 30.300 0.096 0.000 1.050 50 R HN 0.583 nan 8.270 nan 0.000 0.456 51 V N 3.192 123.217 119.914 0.184 0.000 2.448 51 V HA 0.620 4.739 4.120 -0.001 0.000 0.295 51 V C -0.415 175.693 176.094 0.024 0.000 1.025 51 V CA -0.872 61.525 62.300 0.161 0.000 0.859 51 V CB 1.435 33.447 31.823 0.315 0.000 0.988 51 V HN 0.672 nan 8.190 nan 0.000 0.431 52 I N 4.172 124.719 120.570 -0.039 0.000 2.498 52 I HA 0.908 5.078 4.170 -0.001 0.000 0.290 52 I C 0.118 176.185 176.117 -0.085 0.000 1.032 52 I CA -0.626 60.608 61.300 -0.110 0.000 1.073 52 I CB 2.117 40.017 38.000 -0.167 0.000 1.251 52 I HN 1.001 nan 8.210 nan 0.000 0.426 53 A N 5.040 127.811 122.820 -0.082 0.000 2.459 53 A HA 0.732 5.051 4.320 -0.001 0.000 0.296 53 A C -1.183 176.463 177.584 0.103 0.000 1.039 53 A CA -0.603 51.435 52.037 0.002 0.000 0.698 53 A CB 1.015 20.005 19.000 -0.016 0.000 1.261 53 A HN 0.791 nan 8.150 nan 0.000 0.405 54 H N 0.359 119.421 119.070 -0.013 0.000 2.651 54 H HA 0.683 5.238 4.556 -0.000 0.000 0.353 54 H C -1.689 173.772 175.328 0.222 0.000 1.178 54 H CA -1.088 55.010 56.048 0.083 0.000 1.224 54 H CB 1.277 31.033 29.762 -0.009 0.000 1.702 54 H HN 0.397 nan 8.280 nan 0.000 0.550 55 D N 1.502 122.026 120.400 0.206 0.000 2.313 55 D HA 0.169 4.808 4.640 -0.001 0.000 0.239 55 D C 0.624 177.015 176.300 0.152 0.000 1.142 55 D CA -0.458 53.654 54.000 0.187 0.000 0.847 55 D CB 1.403 42.342 40.800 0.231 0.000 1.082 55 D HN 0.430 nan 8.370 nan 0.000 0.480 56 R N 1.858 122.388 120.500 0.051 0.000 2.740 56 R HA -0.048 4.292 4.340 -0.001 0.000 0.263 56 R C 0.460 176.884 176.300 0.207 0.000 0.997 56 R CA -0.298 55.753 56.100 -0.082 0.000 1.108 56 R CB 0.610 30.533 30.300 -0.628 0.000 0.969 56 R HN 0.467 nan 8.270 nan 0.000 0.431 57 R N 2.193 122.861 120.500 0.280 0.000 2.585 57 R HA 0.117 4.457 4.340 -0.001 0.000 0.275 57 R C 0.641 177.245 176.300 0.508 0.000 1.018 57 R CA 0.424 56.742 56.100 0.364 0.000 1.072 57 R CB 0.149 30.657 30.300 0.346 0.000 0.953 57 R HN 0.850 nan 8.270 nan 0.000 0.419 58 G N 1.180 110.198 108.800 0.364 0.000 2.148 58 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.254 58 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.254 58 G C -0.664 174.261 174.900 0.041 0.000 0.981 58 G CA 0.701 45.928 45.100 0.211 0.000 0.670 58 G HN 0.852 nan 8.290 nan 0.000 0.528 59 H N -1.253 117.867 119.070 0.085 0.000 2.690 59 H HA 0.610 5.166 4.556 -0.000 0.000 0.368 59 H C 1.045 176.352 175.328 -0.036 0.000 1.150 59 H CA 0.571 56.651 56.048 0.053 0.000 1.174 59 H CB 1.337 31.164 29.762 0.109 0.000 1.684 59 H HN 1.120 nan 8.280 nan 0.000 0.538 60 G N 1.338 110.132 108.800 -0.009 0.000 2.629 60 G HA2 -0.408 3.552 3.960 -0.001 0.000 0.313 60 G HA3 -0.408 3.552 3.960 -0.001 0.000 0.313 60 G C 0.990 175.818 174.900 -0.119 0.000 1.217 60 G CA 0.884 45.918 45.100 -0.110 0.000 0.994 60 G HN 0.658 nan 8.290 nan 0.000 0.549 61 R N 0.807 121.201 120.500 -0.177 0.000 2.312 61 R HA 0.393 4.732 4.340 -0.001 0.000 0.205 61 R C 1.287 177.568 176.300 -0.031 0.000 0.904 61 R CA 0.529 56.487 56.100 -0.236 0.000 1.052 61 R CB 0.227 30.084 30.300 -0.737 0.000 1.014 61 R HN 0.347 nan 8.270 nan 0.000 0.503 62 S N 0.975 116.727 115.700 0.087 0.000 2.589 62 S HA 0.024 4.494 4.470 -0.001 0.000 0.265 62 S C -0.020 174.646 174.600 0.109 0.000 1.342 62 S CA -0.474 57.822 58.200 0.160 0.000 1.005 62 S CB 0.589 63.920 63.200 0.219 0.000 0.909 62 S HN 0.079 nan 8.310 nan 0.000 0.555 63 D N 1.460 121.933 120.400 0.121 0.000 2.364 63 D HA 0.066 4.706 4.640 -0.001 0.000 0.236 63 D C 0.105 176.471 176.300 0.109 0.000 1.221 63 D CA 0.525 54.584 54.000 0.097 0.000 0.891 63 D CB 0.280 41.141 40.800 0.101 0.000 1.190 63 D HN 0.406 nan 8.370 nan 0.000 0.449 64 Q N 1.302 121.153 119.800 0.085 0.000 2.721 64 Q HA 0.276 4.616 4.340 -0.001 0.000 0.257 64 Q C -2.020 174.053 176.000 0.123 0.000 1.070 64 Q CA -1.468 54.391 55.803 0.093 0.000 0.910 64 Q CB 1.456 30.208 28.738 0.023 0.000 1.163 64 Q HN 0.295 nan 8.270 nan 0.000 0.501 65 P HA 0.063 nan 4.420 nan 0.000 0.276 65 P C 0.524 177.937 177.300 0.189 0.000 1.252 65 P CA -0.188 62.992 63.100 0.133 0.000 0.802 65 P CB 1.661 33.412 31.700 0.086 0.000 1.035 66 S N -0.289 115.482 115.700 0.119 0.000 2.387 66 S HA -0.010 4.460 4.470 -0.001 0.000 0.226 66 S C 1.006 175.695 174.600 0.147 0.000 1.026 66 S CA 1.496 59.777 58.200 0.134 0.000 0.972 66 S CB -0.470 62.772 63.200 0.070 0.000 0.814 66 S HN 0.850 nan 8.310 nan 0.000 0.477 67 T N -4.227 110.324 114.554 -0.003 0.000 2.773 67 T HA 0.640 4.989 4.350 -0.001 0.000 0.278 67 T C 0.781 175.234 174.700 -0.411 0.000 1.011 67 T CA 0.047 62.066 62.100 -0.135 0.000 1.014 67 T CB 1.066 69.902 68.868 -0.053 0.000 1.293 67 T HN 0.837 nan 8.240 nan 0.000 0.554 68 G N 0.606 109.205 108.800 -0.335 0.000 2.131 68 G HA2 -0.162 3.798 3.960 -0.001 0.000 0.223 68 G HA3 -0.162 3.798 3.960 -0.001 0.000 0.223 68 G C -0.015 174.656 174.900 -0.383 0.000 0.990 68 G CA -0.026 44.898 45.100 -0.294 0.000 0.671 68 G HN 1.033 nan 8.290 nan 0.000 0.521 69 H N 1.429 120.512 119.070 0.021 0.000 2.855 69 H HA 0.433 4.988 4.556 -0.000 0.000 0.238 69 H C 0.341 175.548 175.328 -0.201 0.000 1.847 69 H CA 0.780 56.853 56.048 0.040 0.000 1.368 69 H CB -0.240 29.652 29.762 0.216 0.000 1.758 69 H HN 0.833 nan 8.280 nan 0.000 0.546 70 D N -0.819 119.223 120.400 -0.597 0.000 2.622 70 D HA 0.087 4.727 4.640 -0.001 0.000 0.255 70 D C 1.019 176.902 176.300 -0.695 0.000 1.246 70 D CA -0.806 52.914 54.000 -0.466 0.000 0.795 70 D CB 0.919 41.592 40.800 -0.211 0.000 1.369 70 D HN -0.195 nan 8.370 nan 0.000 0.425 71 M N 0.576 120.033 119.600 -0.238 0.000 2.149 71 M HA -0.095 4.385 4.480 -0.001 0.000 0.261 71 M C 0.614 176.935 176.300 0.035 0.000 1.064 71 M CA 1.445 56.767 55.300 0.036 0.000 1.102 71 M CB -0.879 31.846 32.600 0.209 0.000 1.369 71 M HN 0.541 nan 8.290 nan 0.000 0.408 72 D N -0.008 120.369 120.400 -0.039 0.000 2.097 72 D HA -0.098 4.542 4.640 -0.001 0.000 0.195 72 D C 1.950 178.256 176.300 0.010 0.000 0.989 72 D CA 1.626 55.627 54.000 0.001 0.000 0.827 72 D CB -0.382 40.404 40.800 -0.024 0.000 0.966 72 D HN 0.320 nan 8.370 nan 0.000 0.456 73 T N 0.741 115.255 114.554 -0.067 0.000 2.746 73 T HA -0.167 4.183 4.350 -0.001 0.000 0.267 73 T C 1.808 176.585 174.700 0.128 0.000 1.039 73 T CA 0.870 62.959 62.100 -0.019 0.000 1.142 73 T CB -0.425 68.389 68.868 -0.090 0.000 0.866 73 T HN 0.121 nan 8.240 nan 0.000 0.444 74 Y N 1.732 122.102 120.300 0.115 0.000 2.128 74 Y HA -0.004 4.545 4.550 -0.001 0.000 0.284 74 Y C 2.803 178.778 175.900 0.126 0.000 1.154 74 Y CA 0.092 58.276 58.100 0.140 0.000 1.149 74 Y CB -1.433 37.130 38.460 0.170 0.000 0.976 74 Y HN 0.228 nan 8.280 nan 0.000 0.505 75 A N -0.085 122.912 122.820 0.295 0.000 1.930 75 A HA -0.024 4.296 4.320 -0.001 0.000 0.217 75 A C 2.505 180.206 177.584 0.194 0.000 1.175 75 A CA 1.666 53.851 52.037 0.246 0.000 0.627 75 A CB -1.099 18.041 19.000 0.235 0.000 0.815 75 A HN 0.375 nan 8.150 nan 0.000 0.443 76 A N 0.090 122.996 122.820 0.145 0.000 1.933 76 A HA -0.157 4.163 4.320 -0.001 0.000 0.218 76 A C 1.713 179.340 177.584 0.072 0.000 1.175 76 A CA 1.822 53.920 52.037 0.102 0.000 0.628 76 A CB -0.502 18.540 19.000 0.070 0.000 0.814 76 A HN 0.443 nan 8.150 nan 0.000 0.444 77 D N -0.239 120.214 120.400 0.088 0.000 2.144 77 D HA -0.089 4.550 4.640 -0.001 0.000 0.200 77 D C 2.058 178.311 176.300 -0.079 0.000 0.978 77 D CA 1.310 55.340 54.000 0.050 0.000 0.833 77 D CB -0.384 40.497 40.800 0.135 0.000 0.961 77 D HN 0.230 nan 8.370 nan 0.000 0.470 78 V N 1.436 121.270 119.914 -0.133 0.000 2.295 78 V HA -0.231 3.888 4.120 -0.001 0.000 0.246 78 V C 2.549 178.408 176.094 -0.392 0.000 1.049 78 V CA 1.814 63.870 62.300 -0.407 0.000 1.024 78 V CB -0.850 30.666 31.823 -0.511 0.000 0.648 78 V HN 0.185 nan 8.190 nan 0.000 0.447 79 A N 0.015 122.751 122.820 -0.141 0.000 1.933 79 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 79 A C 2.435 180.008 177.584 -0.018 0.000 1.175 79 A CA 2.102 54.174 52.037 0.057 0.000 0.628 79 A CB -0.781 18.345 19.000 0.209 0.000 0.814 79 A HN 0.582 nan 8.150 nan 0.000 0.444 80 A N -0.335 122.461 122.820 -0.040 0.000 1.908 80 A HA -0.078 4.242 4.320 -0.001 0.000 0.218 80 A C 2.163 179.684 177.584 -0.104 0.000 1.181 80 A CA 1.825 53.834 52.037 -0.047 0.000 0.627 80 A CB -0.659 18.326 19.000 -0.026 0.000 0.818 80 A HN 0.787 nan 8.150 nan 0.000 0.445 81 L N 0.375 121.484 121.223 -0.189 0.000 1.994 81 L HA -0.136 4.204 4.340 -0.001 0.000 0.208 81 L C 2.752 179.460 176.870 -0.270 0.000 1.071 81 L CA 3.136 57.797 54.840 -0.298 0.000 0.745 81 L CB -1.032 40.762 42.059 -0.442 0.000 0.892 81 L HN 0.556 nan 8.230 nan 0.000 0.431 82 T N -3.409 111.014 114.554 -0.217 0.000 2.867 82 T HA -0.200 4.150 4.350 -0.001 0.000 0.268 82 T C 1.757 176.420 174.700 -0.061 0.000 1.057 82 T CA 1.286 63.313 62.100 -0.121 0.000 1.136 82 T CB -0.514 68.344 68.868 -0.017 0.000 0.874 82 T HN 0.606 nan 8.240 nan 0.000 0.466 83 E N 1.463 121.636 120.200 -0.045 0.000 2.046 83 E HA 0.015 4.365 4.350 -0.001 0.000 0.190 83 E C 2.486 179.060 176.600 -0.043 0.000 0.982 83 E CA 0.846 57.233 56.400 -0.023 0.000 0.800 83 E CB -0.534 29.163 29.700 -0.006 0.000 0.756 83 E HN 0.599 nan 8.360 nan 0.000 0.449 84 A N 1.064 123.842 122.820 -0.070 0.000 1.908 84 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 84 A C 2.127 179.667 177.584 -0.073 0.000 1.181 84 A CA 1.236 53.233 52.037 -0.066 0.000 0.627 84 A CB -0.547 18.404 19.000 -0.082 0.000 0.818 84 A HN 0.362 nan 8.150 nan 0.000 0.445 85 L N -1.336 119.817 121.223 -0.117 0.000 2.558 85 L HA 0.031 4.370 4.340 -0.001 0.000 0.225 85 L C 0.431 177.266 176.870 -0.058 0.000 1.128 85 L CA 0.448 55.226 54.840 -0.103 0.000 0.868 85 L CB -0.272 41.680 42.059 -0.178 0.000 1.006 85 L HN 0.445 nan 8.230 nan 0.000 0.454 86 D N 1.273 121.647 120.400 -0.044 0.000 2.737 86 D HA -0.203 4.436 4.640 -0.001 0.000 0.238 86 D C -0.208 176.083 176.300 -0.016 0.000 1.157 86 D CA 0.466 54.454 54.000 -0.020 0.000 0.694 86 D CB -0.867 39.927 40.800 -0.011 0.000 1.021 86 D HN 0.114 nan 8.370 nan 0.000 0.420 87 L N 0.959 122.171 121.223 -0.017 0.000 2.397 87 L HA 0.417 4.756 4.340 -0.001 0.000 0.271 87 L C 1.115 177.997 176.870 0.020 0.000 1.148 87 L CA -0.226 54.609 54.840 -0.008 0.000 0.825 87 L CB 0.866 42.915 42.059 -0.017 0.000 1.117 87 L HN 0.023 nan 8.230 nan 0.000 0.456 88 R N 1.530 122.038 120.500 0.015 0.000 2.575 88 R HA 0.338 4.678 4.340 -0.001 0.000 0.293 88 R C 0.291 176.604 176.300 0.022 0.000 0.983 88 R CA -0.325 55.787 56.100 0.021 0.000 0.887 88 R CB 1.721 32.028 30.300 0.011 0.000 1.184 88 R HN 0.851 nan 8.270 nan 0.000 0.445 89 G N 1.450 110.269 108.800 0.030 0.000 2.249 89 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.273 89 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.273 89 G C 0.257 175.173 174.900 0.026 0.000 1.036 89 G CA 0.477 45.593 45.100 0.026 0.000 0.824 89 G HN 0.835 nan 8.290 nan 0.000 0.504 90 A N -1.097 121.750 122.820 0.045 0.000 2.366 90 A HA 0.704 5.024 4.320 -0.001 0.000 0.249 90 A C 0.563 178.138 177.584 -0.015 0.000 1.084 90 A CA 0.175 52.197 52.037 -0.024 0.000 0.794 90 A CB 1.099 20.066 19.000 -0.055 0.000 1.034 90 A HN 1.169 nan 8.150 nan 0.000 0.491 91 V N 3.413 123.237 119.914 -0.149 0.000 2.370 91 V HA 0.256 4.376 4.120 -0.001 0.000 0.279 91 V C -0.168 175.754 176.094 -0.286 0.000 1.029 91 V CA -0.340 61.878 62.300 -0.137 0.000 0.870 91 V CB 0.812 32.520 31.823 -0.191 0.000 0.984 91 V HN 0.867 nan 8.190 nan 0.000 0.451 92 H N 5.657 124.647 119.070 -0.132 0.000 2.488 92 H HA 0.518 5.074 4.556 -0.001 0.000 0.322 92 H C -0.663 174.541 175.328 -0.207 0.000 1.078 92 H CA -0.325 55.635 56.048 -0.147 0.000 1.260 92 H CB 1.970 31.698 29.762 -0.057 0.000 1.425 92 H HN 0.460 nan 8.280 nan 0.000 0.471 93 I N 2.647 123.076 120.570 -0.236 0.000 2.382 93 I HA 0.298 4.467 4.170 -0.001 0.000 0.286 93 I C 0.504 176.625 176.117 0.006 0.000 1.002 93 I CA -0.513 60.669 61.300 -0.195 0.000 1.135 93 I CB 1.905 39.648 38.000 -0.429 0.000 1.288 93 I HN 0.547 nan 8.210 nan 0.000 0.448 94 G N 4.544 113.400 108.800 0.094 0.000 2.513 94 G HA2 0.369 4.328 3.960 -0.001 0.000 0.317 94 G HA3 0.369 4.328 3.960 -0.001 0.000 0.317 94 G C -1.533 173.557 174.900 0.317 0.000 1.277 94 G CA -0.325 44.910 45.100 0.225 0.000 0.955 94 G HN 0.653 nan 8.290 nan 0.000 0.484 95 H N 1.992 121.257 119.070 0.325 0.000 2.457 95 H HA 0.517 5.073 4.556 -0.001 0.000 0.335 95 H C 0.855 176.192 175.328 0.015 0.000 1.115 95 H CA 0.412 56.537 56.048 0.129 0.000 1.219 95 H CB 1.851 31.640 29.762 0.045 0.000 1.471 95 H HN 0.796 nan 8.280 nan 0.000 0.491 96 S N 2.881 118.165 115.700 -0.693 0.000 4.112 96 S HA -0.351 4.119 4.470 -0.001 0.000 0.602 96 S C 1.686 176.138 174.600 -0.246 0.000 1.939 96 S CA 2.388 60.288 58.200 -0.500 0.000 4.230 96 S CB -1.603 61.166 63.200 -0.719 0.000 0.245 96 S HN 0.888 nan 8.310 nan 0.000 0.530 97 T N 2.146 116.569 114.554 -0.218 0.000 2.737 97 T HA -0.015 4.335 4.350 -0.001 0.000 0.269 97 T C 1.850 176.521 174.700 -0.049 0.000 1.040 97 T CA 2.148 64.184 62.100 -0.106 0.000 1.142 97 T CB -1.287 67.555 68.868 -0.043 0.000 0.861 97 T HN 0.971 nan 8.240 nan 0.000 0.456 98 G N 0.684 109.456 108.800 -0.046 0.000 2.448 98 G HA2 -0.059 3.901 3.960 -0.001 0.000 0.219 98 G HA3 -0.059 3.901 3.960 -0.001 0.000 0.219 98 G C 1.662 176.547 174.900 -0.025 0.000 1.127 98 G CA 0.909 46.019 45.100 0.016 0.000 0.766 98 G HN 0.579 nan 8.290 nan 0.000 0.552 99 G N 0.571 109.325 108.800 -0.076 0.000 2.443 99 G HA2 0.116 4.075 3.960 -0.001 0.000 0.219 99 G HA3 0.116 4.075 3.960 -0.001 0.000 0.219 99 G C 1.660 176.397 174.900 -0.270 0.000 1.131 99 G CA 1.221 46.238 45.100 -0.139 0.000 0.775 99 G HN 0.536 nan 8.290 nan 0.000 0.547 100 G N 0.377 108.957 108.800 -0.366 0.000 2.403 100 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.216 100 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.216 100 G C 1.456 176.196 174.900 -0.266 0.000 1.154 100 G CA 1.010 45.636 45.100 -0.790 0.000 0.784 100 G HN 0.523 nan 8.290 nan 0.000 0.538 101 E N 0.056 120.245 120.200 -0.018 0.000 2.085 101 E HA -0.124 4.226 4.350 -0.001 0.000 0.194 101 E C 2.578 179.186 176.600 0.013 0.000 0.994 101 E CA 1.204 57.677 56.400 0.121 0.000 0.801 101 E CB -0.097 29.693 29.700 0.150 0.000 0.743 101 E HN 0.229 nan 8.360 nan 0.000 0.453 102 V N 1.217 121.027 119.914 -0.174 0.000 2.261 102 V HA -0.286 3.834 4.120 -0.001 0.000 0.246 102 V C 2.482 178.509 176.094 -0.110 0.000 1.047 102 V CA 1.873 64.018 62.300 -0.258 0.000 1.015 102 V CB -0.894 30.724 31.823 -0.343 0.000 0.642 102 V HN 0.486 nan 8.190 nan 0.000 0.446 103 A N 0.214 122.958 122.820 -0.126 0.000 1.892 103 A HA -0.326 3.994 4.320 -0.001 0.000 0.218 103 A C 2.363 179.957 177.584 0.015 0.000 1.188 103 A CA 2.543 54.534 52.037 -0.077 0.000 0.631 103 A CB -0.614 18.299 19.000 -0.144 0.000 0.822 103 A HN 0.531 nan 8.150 nan 0.000 0.447 104 R N -2.132 118.432 120.500 0.107 0.000 2.092 104 R HA -0.158 4.182 4.340 -0.001 0.000 0.231 104 R C 2.089 178.439 176.300 0.083 0.000 1.119 104 R CA 1.840 58.034 56.100 0.156 0.000 0.970 104 R CB -0.556 29.907 30.300 0.272 0.000 0.864 104 R HN 0.627 nan 8.270 nan 0.000 0.440 105 Y N 0.135 120.419 120.300 -0.027 0.000 2.220 105 Y HA -0.094 4.456 4.550 -0.001 0.000 0.291 105 Y C 1.754 177.579 175.900 -0.126 0.000 1.129 105 Y CA 1.479 59.534 58.100 -0.075 0.000 1.161 105 Y CB -0.191 38.204 38.460 -0.108 0.000 0.997 105 Y HN -0.115 nan 8.280 nan 0.000 0.522 106 V N 0.773 120.472 119.914 -0.359 0.000 2.427 106 V HA -0.264 3.856 4.120 -0.001 0.000 0.248 106 V C 2.706 178.622 176.094 -0.297 0.000 1.051 106 V CA 1.587 63.637 62.300 -0.417 0.000 1.048 106 V CB -1.543 30.154 31.823 -0.210 0.000 0.666 106 V HN 0.572 nan 8.190 nan 0.000 0.456 107 A N 0.086 122.800 122.820 -0.177 0.000 1.933 107 A HA -0.208 4.112 4.320 -0.001 0.000 0.218 107 A C 2.315 179.813 177.584 -0.143 0.000 1.175 107 A CA 1.794 53.762 52.037 -0.115 0.000 0.628 107 A CB -0.394 18.580 19.000 -0.045 0.000 0.814 107 A HN 0.510 nan 8.150 nan 0.000 0.444 108 R N -0.760 119.628 120.500 -0.186 0.000 2.334 108 R HA 0.365 4.705 4.340 -0.001 0.000 0.216 108 R C 0.637 176.792 176.300 -0.242 0.000 0.905 108 R CA 0.280 56.281 56.100 -0.164 0.000 1.064 108 R CB 0.065 30.308 30.300 -0.095 0.000 1.046 108 R HN 0.463 nan 8.270 nan 0.000 0.508 109 A N 1.513 124.080 122.820 -0.422 0.000 2.425 109 A HA 0.070 4.389 4.320 -0.001 0.000 0.242 109 A C -0.106 177.353 177.584 -0.209 0.000 1.077 109 A CA -0.220 51.542 52.037 -0.458 0.000 0.781 109 A CB 0.255 18.842 19.000 -0.690 0.000 1.020 109 A HN 0.253 nan 8.150 nan 0.000 0.494 110 E N 1.405 121.531 120.200 -0.123 0.000 2.418 110 E HA 0.201 4.551 4.350 -0.001 0.000 0.261 110 E C -2.246 174.317 176.600 -0.062 0.000 1.070 110 E CA -1.307 55.054 56.400 -0.064 0.000 0.931 110 E CB -0.130 29.555 29.700 -0.024 0.000 0.954 110 E HN 0.422 nan 8.360 nan 0.000 0.439 111 P HA 0.010 nan 4.420 nan 0.000 0.268 111 P C 0.541 177.828 177.300 -0.021 0.000 1.204 111 P CA 0.578 63.656 63.100 -0.036 0.000 0.768 111 P CB 0.554 32.237 31.700 -0.028 0.000 0.842 112 G N 2.582 111.372 108.800 -0.017 0.000 2.184 112 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.264 112 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.264 112 G C 1.380 176.287 174.900 0.012 0.000 0.975 112 G CA -0.097 45.002 45.100 -0.003 0.000 0.642 112 G HN 0.453 nan 8.290 nan 0.000 0.536 113 R N -0.381 120.127 120.500 0.014 0.000 2.075 113 R HA 0.210 4.549 4.340 -0.001 0.000 0.226 113 R C 1.128 177.487 176.300 0.099 0.000 1.114 113 R CA 1.326 57.462 56.100 0.060 0.000 0.972 113 R CB -0.307 30.034 30.300 0.067 0.000 0.869 113 R HN 0.464 nan 8.270 nan 0.000 0.437 114 V N -0.100 119.845 119.914 0.052 0.000 2.555 114 V HA 0.430 4.550 4.120 -0.001 0.000 0.302 114 V C 0.608 176.728 176.094 0.042 0.000 1.038 114 V CA -0.233 62.118 62.300 0.084 0.000 0.887 114 V CB 1.746 33.582 31.823 0.021 0.000 0.991 114 V HN 0.167 nan 8.190 nan 0.000 0.434 115 A N 4.081 126.931 122.820 0.050 0.000 1.993 115 A HA 0.452 4.772 4.320 -0.001 0.000 0.207 115 A C 0.696 178.291 177.584 0.019 0.000 1.224 115 A CA 0.574 52.621 52.037 0.018 0.000 0.749 115 A CB 0.344 19.346 19.000 0.003 0.000 0.884 115 A HN 0.731 nan 8.150 nan 0.000 0.467 116 K N -1.946 118.484 120.400 0.051 0.000 2.556 116 K HA 0.682 5.001 4.320 -0.001 0.000 0.274 116 K C -1.340 175.350 176.600 0.151 0.000 0.966 116 K CA -0.234 56.114 56.287 0.100 0.000 0.865 116 K CB 2.304 34.841 32.500 0.061 0.000 1.444 116 K HN 0.311 nan 8.250 nan 0.000 0.433 117 A N 0.878 123.815 122.820 0.194 0.000 2.498 117 A HA 0.804 5.124 4.320 -0.001 0.000 0.298 117 A C -1.463 176.167 177.584 0.077 0.000 1.075 117 A CA -0.702 51.401 52.037 0.110 0.000 0.714 117 A CB 1.630 20.652 19.000 0.038 0.000 1.299 117 A HN 0.277 nan 8.150 nan 0.000 0.407 118 V N 1.996 121.906 119.914 -0.007 0.000 2.525 118 V HA 0.394 4.514 4.120 -0.001 0.000 0.299 118 V C -0.778 175.288 176.094 -0.046 0.000 1.034 118 V CA -0.219 62.030 62.300 -0.085 0.000 0.863 118 V CB 1.442 33.221 31.823 -0.072 0.000 0.999 118 V HN 0.721 nan 8.190 nan 0.000 0.423 119 L N 5.510 126.703 121.223 -0.051 0.000 2.277 119 L HA 0.590 4.929 4.340 -0.001 0.000 0.284 119 L C -0.617 176.263 176.870 0.017 0.000 1.028 119 L CA -0.636 54.190 54.840 -0.023 0.000 0.835 119 L CB 1.509 43.541 42.059 -0.044 0.000 1.215 119 L HN 0.364 nan 8.230 nan 0.000 0.425 120 V N 1.765 121.713 119.914 0.056 0.000 2.370 120 V HA 0.203 4.322 4.120 -0.001 0.000 0.283 120 V C 0.758 176.822 176.094 -0.050 0.000 1.023 120 V CA -0.435 61.905 62.300 0.067 0.000 0.857 120 V CB 1.376 33.306 31.823 0.178 0.000 0.985 120 V HN 0.945 nan 8.190 nan 0.000 0.443 121 S N 2.298 117.836 115.700 -0.271 0.000 3.549 121 S HA -0.184 4.285 4.470 -0.001 0.000 0.366 121 S C 0.499 174.907 174.600 -0.321 0.000 1.012 121 S CA 0.656 58.435 58.200 -0.701 0.000 1.141 121 S CB -0.984 61.905 63.200 -0.518 0.000 0.910 121 S HN 1.426 nan 8.310 nan 0.000 0.471 122 A N 0.586 123.350 122.820 -0.094 0.000 2.279 122 A HA 0.732 5.051 4.320 -0.001 0.000 0.303 122 A C 1.502 179.103 177.584 0.027 0.000 1.108 122 A CA -0.210 51.793 52.037 -0.056 0.000 0.830 122 A CB 0.631 19.588 19.000 -0.071 0.000 1.106 122 A HN 1.172 nan 8.150 nan 0.000 0.493 123 V N -2.125 117.760 119.914 -0.049 0.000 2.667 123 V HA 0.050 4.169 4.120 -0.001 0.000 0.252 123 V C -1.686 174.429 176.094 0.034 0.000 1.065 123 V CA 0.269 62.583 62.300 0.023 0.000 1.083 123 V CB -1.988 29.884 31.823 0.081 0.000 0.692 123 V HN 0.586 nan 8.190 nan 0.000 0.468 124 P HA 0.229 nan 4.420 nan 0.000 0.272 124 P C -2.199 175.126 177.300 0.041 0.000 1.230 124 P CA -1.310 61.805 63.100 0.026 0.000 0.788 124 P CB 0.073 31.707 31.700 -0.110 0.000 0.949 125 P HA -0.029 nan 4.420 nan 0.000 0.215 125 P C -0.100 177.333 177.300 0.222 0.000 1.157 125 P CA 1.066 64.248 63.100 0.136 0.000 0.856 125 P CB 0.401 32.141 31.700 0.067 0.000 0.786 126 V N -1.531 118.468 119.914 0.142 0.000 2.950 126 V HA 0.222 4.342 4.120 -0.001 0.000 0.295 126 V C 0.200 176.344 176.094 0.083 0.000 1.297 126 V CA -0.493 61.878 62.300 0.119 0.000 0.962 126 V CB 1.756 33.605 31.823 0.043 0.000 1.081 126 V HN -0.157 nan 8.190 nan 0.000 0.432 127 M N 4.005 123.650 119.600 0.076 0.000 2.447 127 M HA 0.227 4.707 4.480 -0.001 0.000 0.266 127 M C 0.769 177.132 176.300 0.104 0.000 1.120 127 M CA 0.910 56.267 55.300 0.094 0.000 1.166 127 M CB 0.612 33.276 32.600 0.107 0.000 1.349 127 M HN 0.493 nan 8.290 nan 0.000 0.463 128 V N 2.589 122.529 119.914 0.043 0.000 2.715 128 V HA 0.030 4.149 4.120 -0.001 0.000 0.299 128 V C 0.215 176.346 176.094 0.061 0.000 1.054 128 V CA -0.122 62.235 62.300 0.096 0.000 1.077 128 V CB 0.710 32.544 31.823 0.018 0.000 0.972 128 V HN 0.214 nan 8.190 nan 0.000 0.484 129 K N 4.573 125.013 120.400 0.067 0.000 2.412 129 K HA 0.367 4.686 4.320 -0.001 0.000 0.281 129 K C 0.076 176.684 176.600 0.013 0.000 1.027 129 K CA 0.579 56.883 56.287 0.029 0.000 0.989 129 K CB 0.404 32.914 32.500 0.016 0.000 0.935 129 K HN 1.048 nan 8.250 nan 0.000 0.475 130 S N 1.653 117.355 115.700 0.003 0.000 2.843 130 S HA 0.195 4.665 4.470 -0.001 0.000 0.301 130 S C 0.293 174.889 174.600 -0.007 0.000 1.206 130 S CA -0.617 57.580 58.200 -0.005 0.000 0.875 130 S CB 0.617 63.811 63.200 -0.011 0.000 1.248 130 S HN 0.645 nan 8.310 nan 0.000 0.555 131 D N 1.702 122.096 120.400 -0.010 0.000 2.087 131 D HA -0.115 4.525 4.640 -0.001 0.000 0.192 131 D C 1.828 178.123 176.300 -0.010 0.000 0.993 131 D CA 2.223 56.217 54.000 -0.010 0.000 0.828 131 D CB -1.567 39.226 40.800 -0.012 0.000 0.968 131 D HN 0.707 nan 8.370 nan 0.000 0.448 132 T N -0.654 113.894 114.554 -0.011 0.000 2.962 132 T HA -0.132 4.218 4.350 -0.001 0.000 0.270 132 T C 0.951 175.647 174.700 -0.008 0.000 1.088 132 T CA 0.966 63.060 62.100 -0.011 0.000 1.127 132 T CB -0.233 68.626 68.868 -0.014 0.000 0.883 132 T HN 0.051 nan 8.240 nan 0.000 0.493 133 N N 1.212 119.908 118.700 -0.005 0.000 2.750 133 N HA 0.265 5.005 4.740 -0.001 0.000 0.253 133 N C -2.391 173.119 175.510 0.000 0.000 1.408 133 N CA -2.153 50.897 53.050 -0.001 0.000 0.780 133 N CB 1.365 39.854 38.487 0.004 0.000 1.191 133 N HN -0.123 nan 8.380 nan 0.000 0.511 134 P HA -0.031 nan 4.420 nan 0.000 0.222 134 P C -0.003 177.296 177.300 -0.002 0.000 1.147 134 P CA 1.053 64.151 63.100 -0.003 0.000 0.790 134 P CB 0.444 32.141 31.700 -0.005 0.000 0.780 135 D N -0.454 119.945 120.400 -0.001 0.000 2.328 135 D HA 0.113 4.753 4.640 -0.001 0.000 0.221 135 D C 1.342 177.646 176.300 0.008 0.000 1.072 135 D CA 0.211 54.211 54.000 -0.000 0.000 0.850 135 D CB 0.025 40.822 40.800 -0.006 0.000 0.922 135 D HN 0.104 nan 8.370 nan 0.000 0.516 136 G N 0.143 108.953 108.800 0.016 0.000 2.621 136 G HA2 0.427 4.387 3.960 -0.001 0.000 0.271 136 G HA3 0.427 4.387 3.960 -0.001 0.000 0.271 136 G C -0.009 174.915 174.900 0.039 0.000 1.236 136 G CA -0.520 44.603 45.100 0.040 0.000 0.958 136 G HN 0.090 nan 8.290 nan 0.000 0.512 137 L N 1.665 122.936 121.223 0.079 0.000 2.334 137 L HA 0.319 4.658 4.340 -0.001 0.000 0.277 137 L C -1.694 175.182 176.870 0.009 0.000 1.075 137 L CA -1.764 53.080 54.840 0.007 0.000 0.804 137 L CB 1.778 43.799 42.059 -0.064 0.000 1.174 137 L HN 0.322 nan 8.230 nan 0.000 0.438 138 P HA -0.060 nan 4.420 nan 0.000 0.269 138 P C 0.790 178.038 177.300 -0.087 0.000 1.215 138 P CA -0.231 62.831 63.100 -0.064 0.000 0.780 138 P CB 0.958 32.603 31.700 -0.090 0.000 0.898 139 L N 1.992 123.217 121.223 0.003 0.000 2.129 139 L HA -0.197 4.142 4.340 -0.001 0.000 0.212 139 L C 2.260 179.094 176.870 -0.061 0.000 1.087 139 L CA 2.065 56.941 54.840 0.061 0.000 0.757 139 L CB -0.632 41.447 42.059 0.033 0.000 0.896 139 L HN 0.504 nan 8.230 nan 0.000 0.434 140 E N -0.650 119.478 120.200 -0.120 0.000 2.209 140 E HA -0.197 4.153 4.350 -0.001 0.000 0.196 140 E C 2.081 178.518 176.600 -0.271 0.000 0.993 140 E CA 1.359 57.672 56.400 -0.146 0.000 0.819 140 E CB -0.852 28.782 29.700 -0.110 0.000 0.745 140 E HN 0.396 nan 8.360 nan 0.000 0.477 141 V N 0.691 120.314 119.914 -0.485 0.000 2.407 141 V HA -0.221 3.899 4.120 -0.001 0.000 0.248 141 V C 2.056 177.563 176.094 -0.980 0.000 1.055 141 V CA 1.762 63.600 62.300 -0.769 0.000 1.049 141 V CB -0.693 30.506 31.823 -1.039 0.000 0.662 141 V HN 0.120 nan 8.190 nan 0.000 0.455 142 F N -0.017 119.684 119.950 -0.416 0.000 2.367 142 F HA 0.010 4.537 4.527 -0.000 0.000 0.298 142 F C 2.169 177.837 175.800 -0.219 0.000 1.094 142 F CA 0.642 58.410 58.000 -0.386 0.000 1.409 142 F CB -0.705 38.095 39.000 -0.333 0.000 1.064 142 F HN 0.177 nan 8.300 nan 0.000 0.528 143 D N 0.459 120.821 120.400 -0.063 0.000 2.117 143 D HA -0.150 4.489 4.640 -0.001 0.000 0.198 143 D C 2.084 178.369 176.300 -0.026 0.000 0.982 143 D CA 1.105 55.082 54.000 -0.038 0.000 0.828 143 D CB -0.325 40.455 40.800 -0.033 0.000 0.967 143 D HN 0.341 nan 8.370 nan 0.000 0.464 144 E N -0.455 119.709 120.200 -0.060 0.000 2.038 144 E HA -0.169 4.181 4.350 -0.001 0.000 0.195 144 E C 2.015 178.689 176.600 0.123 0.000 1.000 144 E CA 0.742 57.149 56.400 0.012 0.000 0.803 144 E CB -0.051 29.640 29.700 -0.015 0.000 0.750 144 E HN 0.137 nan 8.360 nan 0.000 0.448 145 F N 0.918 120.853 119.950 -0.025 0.000 2.095 145 F HA -0.169 4.358 4.527 -0.001 0.000 0.298 145 F C 2.394 178.083 175.800 -0.186 0.000 1.104 145 F CA 1.253 59.241 58.000 -0.021 0.000 1.232 145 F CB -0.876 38.264 39.000 0.232 0.000 0.987 145 F HN -0.013 nan 8.300 nan 0.000 0.475 146 R N -0.199 120.333 120.500 0.054 0.000 2.083 146 R HA -0.153 4.187 4.340 -0.001 0.000 0.237 146 R C 2.380 178.706 176.300 0.044 0.000 1.137 146 R CA 1.471 57.489 56.100 -0.136 0.000 0.951 146 R CB -0.704 29.382 30.300 -0.357 0.000 0.851 146 R HN 0.254 nan 8.270 nan 0.000 0.434 147 A N 0.713 123.550 122.820 0.028 0.000 1.930 147 A HA -0.050 4.269 4.320 -0.001 0.000 0.217 147 A C 2.280 179.846 177.584 -0.030 0.000 1.175 147 A CA 1.544 53.607 52.037 0.044 0.000 0.627 147 A CB -0.471 18.547 19.000 0.031 0.000 0.815 147 A HN 0.414 nan 8.150 nan 0.000 0.443 148 A N -0.368 122.352 122.820 -0.168 0.000 1.897 148 A HA 0.036 4.356 4.320 -0.001 0.000 0.215 148 A C 2.181 179.565 177.584 -0.334 0.000 1.181 148 A CA 1.307 53.180 52.037 -0.273 0.000 0.620 148 A CB -0.591 18.146 19.000 -0.437 0.000 0.821 148 A HN 0.576 nan 8.150 nan 0.000 0.443 149 L N -0.526 120.403 121.223 -0.490 0.000 2.012 149 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 149 L C 2.772 179.660 176.870 0.030 0.000 1.073 149 L CA 1.647 56.405 54.840 -0.137 0.000 0.748 149 L CB -0.355 41.776 42.059 0.121 0.000 0.891 149 L HN 0.381 nan 8.230 nan 0.000 0.431 150 A N -0.441 122.446 122.820 0.112 0.000 1.933 150 A HA -0.122 4.198 4.320 -0.001 0.000 0.218 150 A C 2.351 179.948 177.584 0.022 0.000 1.175 150 A CA 1.633 53.723 52.037 0.087 0.000 0.628 150 A CB -0.775 18.300 19.000 0.126 0.000 0.814 150 A HN 0.601 nan 8.150 nan 0.000 0.444 151 A N -1.208 121.620 122.820 0.015 0.000 1.898 151 A HA 0.070 4.389 4.320 -0.001 0.000 0.214 151 A C 1.143 178.737 177.584 0.016 0.000 1.183 151 A CA 1.446 53.491 52.037 0.012 0.000 0.622 151 A CB -0.067 18.943 19.000 0.016 0.000 0.824 151 A HN 0.464 nan 8.150 nan 0.000 0.444 152 N N -1.403 117.310 118.700 0.022 0.000 2.824 152 N HA 0.112 4.852 4.740 -0.001 0.000 0.224 152 N C 0.247 175.789 175.510 0.053 0.000 1.418 152 N CA -0.234 52.841 53.050 0.043 0.000 0.743 152 N CB 0.372 38.900 38.487 0.068 0.000 1.395 152 N HN 0.319 nan 8.380 nan 0.000 0.548 153 R N 1.296 121.779 120.500 -0.028 0.000 2.103 153 R HA -0.101 4.239 4.340 -0.001 0.000 0.242 153 R C 1.666 177.865 176.300 -0.168 0.000 1.142 153 R CA 2.230 58.224 56.100 -0.178 0.000 0.960 153 R CB 0.018 30.135 30.300 -0.305 0.000 0.858 153 R HN 0.447 nan 8.270 nan 0.000 0.439 154 A N 0.130 122.948 122.820 -0.003 0.000 1.940 154 A HA -0.242 4.078 4.320 -0.001 0.000 0.219 154 A C 2.040 179.867 177.584 0.405 0.000 1.176 154 A CA 1.677 53.861 52.037 0.245 0.000 0.631 154 A CB -0.490 18.679 19.000 0.282 0.000 0.814 154 A HN 0.441 nan 8.150 nan 0.000 0.446 155 Q N -1.455 118.497 119.800 0.253 0.000 2.137 155 Q HA -0.058 4.281 4.340 -0.001 0.000 0.198 155 Q C 1.662 177.834 176.000 0.286 0.000 0.960 155 Q CA 1.554 57.500 55.803 0.238 0.000 0.847 155 Q CB -0.541 28.297 28.738 0.167 0.000 0.915 155 Q HN 0.566 nan 8.270 nan 0.000 0.448 156 F N -0.391 119.641 119.950 0.136 0.000 2.161 156 F HA -0.206 4.321 4.527 -0.001 0.000 0.300 156 F C 1.111 177.103 175.800 0.321 0.000 1.089 156 F CA 1.304 59.404 58.000 0.168 0.000 1.282 156 F CB -0.253 38.830 39.000 0.140 0.000 1.010 156 F HN 0.157 nan 8.300 nan 0.000 0.485 157 Y N -0.108 120.284 120.300 0.154 0.000 2.529 157 Y HA 0.089 4.638 4.550 -0.001 0.000 0.290 157 Y C 2.168 178.192 175.900 0.206 0.000 1.177 157 Y CA -0.006 58.185 58.100 0.152 0.000 1.305 157 Y CB -0.802 37.804 38.460 0.243 0.000 1.047 157 Y HN 0.172 nan 8.280 nan 0.000 0.522 158 I N -0.909 119.853 120.570 0.320 0.000 2.628 158 I HA -0.153 4.017 4.170 -0.001 0.000 0.255 158 I C 1.720 177.798 176.117 -0.065 0.000 1.119 158 I CA 0.613 61.972 61.300 0.098 0.000 1.448 158 I CB -0.026 37.990 38.000 0.027 0.000 1.133 158 I HN -0.082 nan 8.210 nan 0.000 0.438 159 D N 0.975 121.349 120.400 -0.042 0.000 2.104 159 D HA -0.156 4.484 4.640 -0.001 0.000 0.194 159 D C 2.345 178.508 176.300 -0.228 0.000 0.994 159 D CA 1.218 55.174 54.000 -0.073 0.000 0.830 159 D CB -0.441 40.387 40.800 0.046 0.000 0.959 159 D HN 0.090 nan 8.370 nan 0.000 0.452 160 V N 2.111 121.739 119.914 -0.477 0.000 2.233 160 V HA -0.177 3.942 4.120 -0.001 0.000 0.247 160 V C -0.610 175.046 176.094 -0.731 0.000 1.050 160 V CA 2.098 64.005 62.300 -0.656 0.000 1.010 160 V CB -1.551 29.703 31.823 -0.947 0.000 0.637 160 V HN 0.237 nan 8.190 nan 0.000 0.444 161 P HA -0.042 nan 4.420 nan 0.000 0.222 161 P C 1.695 178.844 177.300 -0.252 0.000 1.153 161 P CA 1.278 63.828 63.100 -0.917 0.000 0.798 161 P CB 0.023 31.075 31.700 -1.081 0.000 0.796 162 S N -0.646 114.962 115.700 -0.153 0.000 2.453 162 S HA 0.056 4.526 4.470 -0.001 0.000 0.231 162 S C 1.805 176.444 174.600 0.065 0.000 1.005 162 S CA 1.336 59.562 58.200 0.044 0.000 0.949 162 S CB -0.499 62.706 63.200 0.010 0.000 0.774 162 S HN 0.336 nan 8.310 nan 0.000 0.510 163 G N 1.723 110.503 108.800 -0.033 0.000 2.508 163 G HA2 0.156 4.116 3.960 -0.001 0.000 0.217 163 G HA3 0.156 4.116 3.960 -0.001 0.000 0.217 163 G C -1.600 173.293 174.900 -0.011 0.000 2.004 163 G CA 0.035 45.140 45.100 0.008 0.000 0.750 163 G HN 0.288 nan 8.290 nan 0.000 0.730 164 P HA 0.046 nan 4.420 nan 0.000 0.224 164 P C 1.491 178.752 177.300 -0.066 0.000 1.157 164 P CA 0.497 63.587 63.100 -0.018 0.000 0.799 164 P CB 0.091 31.808 31.700 0.028 0.000 0.809 165 F N -0.125 119.627 119.950 -0.330 0.000 2.134 165 F HA -0.137 4.390 4.527 -0.001 0.000 0.299 165 F C 1.576 177.075 175.800 -0.502 0.000 1.097 165 F CA 1.626 59.365 58.000 -0.436 0.000 1.264 165 F CB -0.330 38.208 39.000 -0.770 0.000 1.001 165 F HN -0.206 nan 8.300 nan 0.000 0.479 166 Y N -0.406 119.766 120.300 -0.213 0.000 2.507 166 Y HA 0.352 4.902 4.550 -0.001 0.000 0.254 166 Y C 1.544 177.185 175.900 -0.432 0.000 1.171 166 Y CA -0.221 57.593 58.100 -0.476 0.000 1.238 166 Y CB 0.195 37.869 38.460 -1.310 0.000 1.148 166 Y HN 0.096 nan 8.280 nan 0.000 0.525 167 G N -0.082 108.655 108.800 -0.104 0.000 2.176 167 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.252 167 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.252 167 G C 0.532 175.536 174.900 0.173 0.000 1.024 167 G CA 0.444 45.567 45.100 0.039 0.000 0.755 167 G HN 0.279 nan 8.290 nan 0.000 0.507 168 F N 1.223 121.244 119.950 0.119 0.000 2.748 168 F HA 0.076 4.603 4.527 -0.001 0.000 0.299 168 F C 2.091 177.920 175.800 0.049 0.000 1.154 168 F CA 0.579 58.625 58.000 0.077 0.000 1.446 168 F CB -0.382 38.659 39.000 0.069 0.000 1.112 168 F HN 0.461 nan 8.300 nan 0.000 0.584 169 N N 0.166 118.987 118.700 0.202 0.000 2.461 169 N HA -0.092 4.647 4.740 -0.001 0.000 0.188 169 N C 0.323 175.894 175.510 0.102 0.000 1.134 169 N CA 0.235 53.360 53.050 0.125 0.000 0.878 169 N CB -0.277 38.262 38.487 0.086 0.000 0.972 169 N HN -0.085 nan 8.380 nan 0.000 0.456 170 R N 1.631 122.202 120.500 0.118 0.000 2.340 170 R HA 0.102 4.441 4.340 -0.001 0.000 0.300 170 R C 0.133 176.483 176.300 0.084 0.000 1.069 170 R CA -0.345 55.810 56.100 0.092 0.000 0.984 170 R CB 0.332 30.691 30.300 0.097 0.000 1.003 170 R HN 0.437 nan 8.270 nan 0.000 0.459 171 E N 0.670 120.905 120.200 0.058 0.000 2.465 171 E HA 0.026 4.376 4.350 -0.001 0.000 0.260 171 E C 0.637 177.265 176.600 0.046 0.000 0.980 171 E CA 1.100 57.527 56.400 0.045 0.000 0.927 171 E CB 0.258 29.978 29.700 0.033 0.000 0.934 171 E HN 0.769 nan 8.360 nan 0.000 0.459 172 G N 2.571 111.393 108.800 0.037 0.000 2.212 172 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.266 172 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.266 172 G C 0.330 175.257 174.900 0.046 0.000 0.978 172 G CA 0.199 45.319 45.100 0.033 0.000 0.632 172 G HN 0.906 nan 8.290 nan 0.000 0.537 173 A N 0.460 123.325 122.820 0.075 0.000 2.462 173 A HA 0.578 4.897 4.320 -0.001 0.000 0.243 173 A C 0.848 178.461 177.584 0.049 0.000 1.076 173 A CA 1.185 53.290 52.037 0.115 0.000 0.773 173 A CB 0.227 19.355 19.000 0.212 0.000 1.010 173 A HN 0.833 nan 8.150 nan 0.000 0.493 174 T N 2.700 117.275 114.554 0.035 0.000 2.769 174 T HA 0.358 4.707 4.350 -0.001 0.000 0.293 174 T C 0.169 174.732 174.700 -0.227 0.000 0.931 174 T CA -0.051 62.008 62.100 -0.069 0.000 1.139 174 T CB 0.097 68.936 68.868 -0.048 0.000 0.881 174 T HN 0.395 nan 8.240 nan 0.000 0.532 175 V N 3.631 123.290 119.914 -0.426 0.000 2.481 175 V HA 0.520 4.639 4.120 -0.001 0.000 0.286 175 V C 0.416 176.071 176.094 -0.731 0.000 1.042 175 V CA -0.605 61.101 62.300 -0.990 0.000 0.928 175 V CB 1.789 33.196 31.823 -0.693 0.000 0.986 175 V HN 0.885 nan 8.190 nan 0.000 0.462 176 S N 2.769 117.961 115.700 -0.847 0.000 2.640 176 S HA 0.288 4.758 4.470 -0.001 0.000 0.320 176 S C 0.518 174.983 174.600 -0.225 0.000 1.097 176 S CA -0.567 57.433 58.200 -0.333 0.000 1.092 176 S CB 1.613 64.711 63.200 -0.170 0.000 0.988 176 S HN 0.741 nan 8.310 nan 0.000 0.470 177 Q N 4.615 124.315 119.800 -0.168 0.000 2.170 177 Q HA 0.062 4.401 4.340 -0.001 0.000 0.203 177 Q C 1.848 177.834 176.000 -0.024 0.000 0.976 177 Q CA 2.411 58.163 55.803 -0.085 0.000 0.858 177 Q CB -0.791 27.895 28.738 -0.087 0.000 0.907 177 Q HN 0.916 nan 8.270 nan 0.000 0.433 178 G N 0.135 108.913 108.800 -0.035 0.000 2.432 178 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.219 178 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.219 178 G C 1.274 176.207 174.900 0.055 0.000 1.135 178 G CA 0.792 45.891 45.100 -0.002 0.000 0.767 178 G HN 0.392 nan 8.290 nan 0.000 0.550 179 L N -0.003 121.238 121.223 0.031 0.000 2.093 179 L HA 0.037 4.377 4.340 -0.001 0.000 0.208 179 L C 2.801 179.786 176.870 0.192 0.000 1.085 179 L CA 0.471 55.329 54.840 0.031 0.000 0.755 179 L CB -0.329 41.576 42.059 -0.256 0.000 0.904 179 L HN 0.208 nan 8.230 nan 0.000 0.435 180 I N -0.058 120.641 120.570 0.215 0.000 2.142 180 I HA -0.291 3.879 4.170 -0.001 0.000 0.240 180 I C 2.126 178.381 176.117 0.230 0.000 1.078 180 I CA 1.330 62.766 61.300 0.227 0.000 1.343 180 I CB -0.426 37.669 38.000 0.158 0.000 1.046 180 I HN 0.229 nan 8.210 nan 0.000 0.405 181 D N -0.296 120.204 120.400 0.167 0.000 2.123 181 D HA -0.241 4.398 4.640 -0.001 0.000 0.196 181 D C 2.025 178.530 176.300 0.342 0.000 0.992 181 D CA 1.377 55.490 54.000 0.190 0.000 0.833 181 D CB -0.493 40.359 40.800 0.086 0.000 0.954 181 D HN 0.461 nan 8.370 nan 0.000 0.455 182 H N -1.802 117.370 119.070 0.171 0.000 2.389 182 H HA -0.119 4.436 4.556 -0.001 0.000 0.299 182 H C 2.072 177.485 175.328 0.143 0.000 1.081 182 H CA 0.885 57.011 56.048 0.130 0.000 1.345 182 H CB -0.033 29.765 29.762 0.059 0.000 1.393 182 H HN 0.256 nan 8.280 nan 0.000 0.520 183 W N 0.562 121.845 121.300 -0.030 0.000 2.381 183 W HA -0.222 4.438 4.660 -0.000 0.000 0.301 183 W C 2.255 178.640 176.519 -0.224 0.000 1.205 183 W CA 1.245 58.438 57.345 -0.253 0.000 1.285 183 W CB -0.550 28.769 29.460 -0.235 0.000 1.133 183 W HN 0.332 nan 8.180 nan 0.000 0.521 184 W N 0.756 122.223 121.300 0.278 0.000 2.358 184 W HA -0.243 4.416 4.660 -0.000 0.000 0.303 184 W C 2.201 178.763 176.519 0.072 0.000 1.208 184 W CA 2.183 59.666 57.345 0.229 0.000 1.274 184 W CB -0.839 28.733 29.460 0.187 0.000 1.138 184 W HN -0.029 nan 8.180 nan 0.000 0.515 185 L N 1.177 122.570 121.223 0.284 0.000 2.046 185 L HA -0.208 4.132 4.340 -0.001 0.000 0.208 185 L C 2.450 179.201 176.870 -0.198 0.000 1.077 185 L CA 2.273 57.137 54.840 0.039 0.000 0.747 185 L CB -1.127 41.084 42.059 0.252 0.000 0.896 185 L HN 0.136 nan 8.230 nan 0.000 0.432 186 Q N -0.503 119.126 119.800 -0.286 0.000 2.050 186 Q HA -0.147 4.192 4.340 -0.001 0.000 0.202 186 Q C 2.142 177.866 176.000 -0.460 0.000 0.980 186 Q CA 1.534 57.083 55.803 -0.424 0.000 0.840 186 Q CB -0.713 27.646 28.738 -0.632 0.000 0.898 186 Q HN 0.695 nan 8.270 nan 0.000 0.424 187 G N 0.671 109.093 108.800 -0.630 0.000 2.418 187 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.217 187 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.217 187 G C 1.347 176.191 174.900 -0.095 0.000 1.158 187 G CA 0.716 45.470 45.100 -0.577 0.000 0.771 187 G HN 0.139 nan 8.290 nan 0.000 0.545 188 M N 0.130 119.552 119.600 -0.298 0.000 2.374 188 M HA 0.209 4.689 4.480 -0.001 0.000 0.264 188 M C 2.492 178.641 176.300 -0.253 0.000 1.067 188 M CA 0.647 55.727 55.300 -0.367 0.000 1.103 188 M CB -0.860 31.240 32.600 -0.833 0.000 1.402 188 M HN 0.260 nan 8.290 nan 0.000 0.444 189 M N -0.663 118.802 119.600 -0.225 0.000 2.319 189 M HA -0.003 4.477 4.480 -0.001 0.000 0.265 189 M C 1.261 177.463 176.300 -0.164 0.000 1.068 189 M CA 0.567 55.763 55.300 -0.174 0.000 1.118 189 M CB -0.498 32.002 32.600 -0.166 0.000 1.395 189 M HN 0.245 nan 8.290 nan 0.000 0.435 190 G N -0.081 108.621 108.800 -0.163 0.000 2.580 190 G HA2 0.553 4.513 3.960 -0.001 0.000 0.278 190 G HA3 0.553 4.513 3.960 -0.001 0.000 0.278 190 G C -0.782 173.825 174.900 -0.489 0.000 1.212 190 G CA -0.573 44.349 45.100 -0.295 0.000 0.939 190 G HN 0.380 nan 8.290 nan 0.000 0.513 191 A N -0.553 121.890 122.820 -0.629 0.000 2.363 191 A HA 0.597 4.917 4.320 -0.001 0.000 0.270 191 A C 1.514 178.781 177.584 -0.528 0.000 1.121 191 A CA 0.434 52.203 52.037 -0.448 0.000 0.800 191 A CB 0.814 19.652 19.000 -0.270 0.000 1.052 191 A HN 1.538 nan 8.150 nan 0.000 0.493 192 A N 2.680 125.343 122.820 -0.262 0.000 1.902 192 A HA -0.187 4.133 4.320 -0.001 0.000 0.217 192 A C 1.932 179.490 177.584 -0.044 0.000 1.181 192 A CA 1.951 53.920 52.037 -0.112 0.000 0.623 192 A CB -0.680 18.274 19.000 -0.076 0.000 0.818 192 A HN 1.001 nan 8.150 nan 0.000 0.443 193 N N 0.888 119.526 118.700 -0.103 0.000 2.188 193 N HA -0.041 4.699 4.740 -0.001 0.000 0.184 193 N C 1.691 177.104 175.510 -0.161 0.000 1.018 193 N CA 1.927 54.928 53.050 -0.081 0.000 0.858 193 N CB -0.864 37.577 38.487 -0.075 0.000 0.989 193 N HN 0.360 nan 8.380 nan 0.000 0.426 194 A N 0.934 123.538 122.820 -0.360 0.000 1.898 194 A HA -0.127 4.193 4.320 -0.001 0.000 0.216 194 A C 2.009 179.659 177.584 0.110 0.000 1.181 194 A CA 1.284 53.031 52.037 -0.483 0.000 0.620 194 A CB -1.180 17.647 19.000 -0.288 0.000 0.819 194 A HN 0.574 nan 8.150 nan 0.000 0.442 195 H N -3.336 115.780 119.070 0.076 0.000 2.353 195 H HA -0.167 4.389 4.556 -0.001 0.000 0.300 195 H C 2.073 177.748 175.328 0.579 0.000 1.090 195 H CA 1.598 57.880 56.048 0.390 0.000 1.327 195 H CB -0.166 29.755 29.762 0.264 0.000 1.383 195 H HN 0.657 nan 8.280 nan 0.000 0.508 196 Y N 1.989 122.518 120.300 0.381 0.000 2.114 196 Y HA -0.206 4.344 4.550 -0.001 0.000 0.284 196 Y C 2.238 178.258 175.900 0.200 0.000 1.143 196 Y CA 1.569 59.835 58.100 0.275 0.000 1.135 196 Y CB -0.012 38.534 38.460 0.143 0.000 0.980 196 Y HN 0.153 nan 8.280 nan 0.000 0.499 197 E N -1.342 119.085 120.200 0.378 0.000 2.150 197 E HA -0.235 4.115 4.350 -0.001 0.000 0.193 197 E C 2.304 179.020 176.600 0.194 0.000 0.985 197 E CA 1.016 57.570 56.400 0.257 0.000 0.814 197 E CB -0.484 29.369 29.700 0.254 0.000 0.752 197 E HN 0.494 nan 8.360 nan 0.000 0.466 198 C N 0.747 120.240 119.300 0.321 0.000 2.432 198 C HA -0.071 4.388 4.460 -0.001 0.000 0.282 198 C C 2.500 177.490 174.990 0.000 0.000 1.388 198 C CA 0.197 59.440 59.018 0.375 0.000 1.777 198 C CB -1.034 27.130 27.740 0.707 0.000 1.882 198 C HN 0.355 nan 8.230 nan 0.000 0.520 199 I N 1.274 121.691 120.570 -0.254 0.000 2.127 199 I HA -0.229 3.940 4.170 -0.001 0.000 0.241 199 I C 2.810 178.367 176.117 -0.933 0.000 1.075 199 I CA 1.895 62.672 61.300 -0.871 0.000 1.334 199 I CB -0.565 37.144 38.000 -0.485 0.000 1.040 199 I HN 0.370 nan 8.210 nan 0.000 0.405 200 A N 0.514 123.047 122.820 -0.478 0.000 1.930 200 A HA -0.114 4.205 4.320 -0.001 0.000 0.217 200 A C 2.514 179.915 177.584 -0.305 0.000 1.175 200 A CA 1.716 53.526 52.037 -0.379 0.000 0.627 200 A CB -0.776 18.107 19.000 -0.195 0.000 0.815 200 A HN 0.448 nan 8.150 nan 0.000 0.443 201 A N -0.207 122.517 122.820 -0.160 0.000 1.930 201 A HA 0.040 4.360 4.320 -0.001 0.000 0.217 201 A C 1.924 179.552 177.584 0.073 0.000 1.175 201 A CA 1.612 53.643 52.037 -0.011 0.000 0.627 201 A CB -0.765 18.312 19.000 0.130 0.000 0.815 201 A HN 1.027 nan 8.150 nan 0.000 0.443 202 F N 0.387 120.342 119.950 0.008 0.000 2.473 202 F HA 0.109 4.635 4.527 -0.001 0.000 0.294 202 F C 1.972 177.722 175.800 -0.083 0.000 1.103 202 F CA 1.133 59.157 58.000 0.040 0.000 1.442 202 F CB -0.710 38.291 39.000 0.001 0.000 1.097 202 F HN 0.164 nan 8.300 nan 0.000 0.547 203 S N -0.968 114.403 115.700 -0.548 0.000 2.502 203 S HA 0.164 4.633 4.470 -0.001 0.000 0.215 203 S C 1.343 175.695 174.600 -0.413 0.000 1.009 203 S CA 0.210 58.023 58.200 -0.646 0.000 0.908 203 S CB -0.331 61.803 63.200 -1.776 0.000 0.801 203 S HN 0.539 nan 8.310 nan 0.000 0.505 204 E N 0.970 120.975 120.200 -0.324 0.000 2.490 204 E HA 0.164 4.514 4.350 -0.001 0.000 0.209 204 E C -0.520 175.969 176.600 -0.184 0.000 0.971 204 E CA -0.008 56.260 56.400 -0.220 0.000 0.988 204 E CB 0.750 30.322 29.700 -0.214 0.000 1.029 204 E HN 0.340 nan 8.360 nan 0.000 0.496 205 T N 1.610 116.039 114.554 -0.209 0.000 2.814 205 T HA 0.042 4.391 4.350 -0.001 0.000 0.297 205 T C -0.319 174.085 174.700 -0.494 0.000 0.956 205 T CA -0.180 61.687 62.100 -0.388 0.000 1.123 205 T CB 0.857 69.389 68.868 -0.560 0.000 0.902 205 T HN -0.062 nan 8.240 nan 0.000 0.528 206 D N 2.116 122.266 120.400 -0.416 0.000 2.316 206 D HA 0.159 4.799 4.640 -0.001 0.000 0.245 206 D C -0.223 175.867 176.300 -0.349 0.000 1.171 206 D CA -0.597 53.246 54.000 -0.262 0.000 0.856 206 D CB 0.389 41.106 40.800 -0.140 0.000 1.090 206 D HN 0.428 nan 8.370 nan 0.000 0.476 207 F N 1.789 121.734 119.950 -0.007 0.000 2.645 207 F HA 0.084 4.611 4.527 -0.001 0.000 0.300 207 F C 2.269 178.062 175.800 -0.011 0.000 1.115 207 F CA -0.269 57.729 58.000 -0.005 0.000 1.355 207 F CB 0.198 39.200 39.000 0.004 0.000 1.026 207 F HN 0.261 nan 8.300 nan 0.000 0.536 208 T N -0.291 114.325 114.554 0.102 0.000 2.665 208 T HA -0.211 4.139 4.350 -0.001 0.000 0.268 208 T C 1.477 176.202 174.700 0.042 0.000 1.035 208 T CA 2.026 64.161 62.100 0.059 0.000 1.151 208 T CB -0.176 68.706 68.868 0.023 0.000 0.862 208 T HN 0.183 nan 8.240 nan 0.000 0.438 209 D N 0.923 121.336 120.400 0.022 0.000 2.178 209 D HA -0.067 4.572 4.640 -0.001 0.000 0.202 209 D C 2.038 178.354 176.300 0.026 0.000 0.974 209 D CA 0.768 54.774 54.000 0.011 0.000 0.841 209 D CB -0.373 40.422 40.800 -0.009 0.000 0.953 209 D HN 0.354 nan 8.370 nan 0.000 0.478 210 D N 0.244 120.682 120.400 0.062 0.000 2.097 210 D HA -0.088 4.552 4.640 -0.001 0.000 0.195 210 D C 2.380 178.708 176.300 0.045 0.000 0.989 210 D CA 0.474 54.517 54.000 0.071 0.000 0.827 210 D CB -0.254 40.645 40.800 0.164 0.000 0.966 210 D HN 0.238 nan 8.370 nan 0.000 0.456 211 L N 0.703 121.960 121.223 0.058 0.000 2.079 211 L HA -0.170 4.170 4.340 -0.001 0.000 0.210 211 L C 2.427 179.305 176.870 0.013 0.000 1.081 211 L CA 1.126 55.983 54.840 0.028 0.000 0.752 211 L CB -0.339 41.739 42.059 0.032 0.000 0.896 211 L HN -0.030 nan 8.230 nan 0.000 0.433 212 K N 0.163 120.571 120.400 0.014 0.000 2.147 212 K HA -0.141 4.179 4.320 -0.001 0.000 0.205 212 K C 1.991 178.590 176.600 -0.003 0.000 1.049 212 K CA 1.201 57.490 56.287 0.004 0.000 0.936 212 K CB -0.041 32.461 32.500 0.002 0.000 0.722 212 K HN 0.342 nan 8.250 nan 0.000 0.446 213 R N 0.354 120.850 120.500 -0.006 0.000 2.310 213 R HA 0.160 4.500 4.340 -0.001 0.000 0.202 213 R C 0.251 176.537 176.300 -0.024 0.000 0.933 213 R CA 0.049 56.139 56.100 -0.017 0.000 1.054 213 R CB 0.047 30.333 30.300 -0.023 0.000 0.985 213 R HN 0.099 nan 8.270 nan 0.000 0.489 214 I N 2.513 123.071 120.570 -0.019 0.000 2.416 214 I HA -0.022 4.147 4.170 -0.001 0.000 0.288 214 I C 0.303 176.411 176.117 -0.015 0.000 1.051 214 I CA -0.080 61.204 61.300 -0.026 0.000 1.375 214 I CB 1.172 39.158 38.000 -0.023 0.000 1.407 214 I HN 0.106 nan 8.210 nan 0.000 0.516 215 D N 4.253 124.642 120.400 -0.018 0.000 2.407 215 D HA 0.036 4.676 4.640 -0.001 0.000 0.208 215 D C 0.527 176.829 176.300 0.003 0.000 1.083 215 D CA -0.057 53.939 54.000 -0.007 0.000 0.844 215 D CB -0.194 40.599 40.800 -0.012 0.000 0.967 215 D HN 0.267 nan 8.370 nan 0.000 0.506 216 V N -2.425 117.491 119.914 0.005 0.000 3.214 216 V HA 0.514 4.634 4.120 -0.001 0.000 0.306 216 V C -2.554 173.575 176.094 0.058 0.000 1.078 216 V CA -2.044 60.269 62.300 0.022 0.000 1.077 216 V CB 0.482 32.315 31.823 0.018 0.000 1.121 216 V HN -0.216 nan 8.190 nan 0.000 0.468 217 P HA 0.374 nan 4.420 nan 0.000 0.271 217 P C -0.888 176.592 177.300 0.300 0.000 1.216 217 P CA 0.002 63.206 63.100 0.173 0.000 0.771 217 P CB 0.842 32.628 31.700 0.144 0.000 0.864 218 V N 4.199 124.257 119.914 0.240 0.000 2.638 218 V HA 0.304 4.423 4.120 -0.001 0.000 0.306 218 V C -0.259 175.769 176.094 -0.109 0.000 1.052 218 V CA -0.813 61.550 62.300 0.106 0.000 0.885 218 V CB 1.921 33.757 31.823 0.022 0.000 0.999 218 V HN 0.360 nan 8.190 nan 0.000 0.424 219 L N 6.371 127.267 121.223 -0.545 0.000 2.275 219 L HA 0.679 5.019 4.340 -0.001 0.000 0.288 219 L C -0.462 176.234 176.870 -0.289 0.000 1.046 219 L CA 0.200 54.616 54.840 -0.707 0.000 0.805 219 L CB 1.554 42.797 42.059 -1.360 0.000 1.193 219 L HN 0.453 nan 8.230 nan 0.000 0.426 220 V N 5.821 125.648 119.914 -0.146 0.000 2.313 220 V HA 0.799 4.918 4.120 -0.001 0.000 0.278 220 V C 0.213 176.332 176.094 0.042 0.000 1.017 220 V CA -0.247 62.032 62.300 -0.035 0.000 0.823 220 V CB 0.715 32.529 31.823 -0.016 0.000 1.010 220 V HN 0.982 nan 8.190 nan 0.000 0.443 221 A N 4.033 126.917 122.820 0.105 0.000 2.342 221 A HA 0.901 5.220 4.320 -0.001 0.000 0.323 221 A C -0.943 176.826 177.584 0.308 0.000 1.125 221 A CA -0.481 51.700 52.037 0.240 0.000 0.785 221 A CB 1.173 20.323 19.000 0.249 0.000 1.221 221 A HN 0.970 nan 8.150 nan 0.000 0.463 222 H N -0.356 118.907 119.070 0.323 0.000 3.079 222 H HA 0.516 5.072 4.556 -0.001 0.000 0.356 222 H C 0.115 175.655 175.328 0.353 0.000 1.221 222 H CA 0.125 56.366 56.048 0.322 0.000 1.185 222 H CB 1.759 31.726 29.762 0.341 0.000 1.882 222 H HN 1.039 nan 8.280 nan 0.000 0.543 223 G N 0.220 109.262 108.800 0.404 0.000 2.400 223 G HA2 0.299 4.259 3.960 -0.001 0.000 0.301 223 G HA3 0.299 4.259 3.960 -0.001 0.000 0.301 223 G C 0.968 175.966 174.900 0.162 0.000 1.154 223 G CA 0.061 45.307 45.100 0.243 0.000 0.852 223 G HN 0.718 nan 8.290 nan 0.000 0.511 224 T N -1.953 112.543 114.554 -0.096 0.000 3.067 224 T HA -0.011 4.339 4.350 -0.001 0.000 0.257 224 T C 0.935 175.596 174.700 -0.066 0.000 1.105 224 T CA 0.948 62.868 62.100 -0.299 0.000 1.104 224 T CB 0.223 68.805 68.868 -0.477 0.000 0.925 224 T HN 0.341 nan 8.240 nan 0.000 0.498 225 D N 1.974 122.375 120.400 0.003 0.000 2.722 225 D HA 0.136 4.776 4.640 -0.001 0.000 0.239 225 D C -0.519 175.824 176.300 0.072 0.000 1.249 225 D CA -0.500 53.519 54.000 0.032 0.000 0.830 225 D CB -0.538 40.273 40.800 0.018 0.000 1.025 225 D HN 0.266 nan 8.370 nan 0.000 0.486 226 D N 0.751 121.230 120.400 0.132 0.000 2.346 226 D HA 0.012 4.651 4.640 -0.001 0.000 0.260 226 D C 0.671 177.026 176.300 0.091 0.000 1.252 226 D CA 0.175 54.266 54.000 0.152 0.000 0.895 226 D CB 0.928 41.915 40.800 0.313 0.000 1.097 226 D HN 0.270 nan 8.370 nan 0.000 0.489 227 Q N 2.076 121.895 119.800 0.032 0.000 2.403 227 Q HA 0.041 4.381 4.340 -0.001 0.000 0.203 227 Q C 1.309 177.305 176.000 -0.007 0.000 0.932 227 Q CA 0.169 55.985 55.803 0.020 0.000 0.945 227 Q CB 1.003 29.753 28.738 0.020 0.000 1.045 227 Q HN 0.384 nan 8.270 nan 0.000 0.511 228 V N -1.029 118.810 119.914 -0.124 0.000 2.806 228 V HA 0.057 4.177 4.120 -0.001 0.000 0.239 228 V C 0.566 176.578 176.094 -0.138 0.000 1.113 228 V CA 0.504 62.682 62.300 -0.204 0.000 1.137 228 V CB 1.217 32.619 31.823 -0.701 0.000 0.865 228 V HN -0.102 nan 8.190 nan 0.000 0.482 229 V N 2.821 122.627 119.914 -0.181 0.000 2.266 229 V HA 0.374 4.494 4.120 -0.001 0.000 0.271 229 V C -2.627 173.586 176.094 0.198 0.000 1.032 229 V CA -1.880 60.454 62.300 0.057 0.000 0.806 229 V CB 0.838 32.724 31.823 0.106 0.000 1.052 229 V HN 0.317 nan 8.190 nan 0.000 0.449 230 P HA -0.099 nan 4.420 nan 0.000 0.260 230 P C 0.403 177.735 177.300 0.052 0.000 1.172 230 P CA 0.548 63.713 63.100 0.107 0.000 0.760 230 P CB 0.310 32.049 31.700 0.064 0.000 0.773 231 Y N 5.712 125.964 120.300 -0.080 0.000 2.097 231 Y HA -0.296 4.254 4.550 -0.001 0.000 0.282 231 Y C 2.186 177.924 175.900 -0.269 0.000 1.152 231 Y CA 2.385 60.284 58.100 -0.335 0.000 1.136 231 Y CB -0.734 37.645 38.460 -0.135 0.000 0.975 231 Y HN 0.415 nan 8.280 nan 0.000 0.498 232 A N -0.615 122.139 122.820 -0.110 0.000 2.019 232 A HA -0.184 4.136 4.320 -0.001 0.000 0.219 232 A C 1.740 179.205 177.584 -0.199 0.000 1.164 232 A CA 1.894 53.833 52.037 -0.163 0.000 0.644 232 A CB -0.732 18.285 19.000 0.027 0.000 0.805 232 A HN 0.563 nan 8.150 nan 0.000 0.449 233 D N -1.736 118.579 120.400 -0.143 0.000 2.339 233 D HA 0.391 5.031 4.640 -0.001 0.000 0.217 233 D C 1.190 177.419 176.300 -0.118 0.000 1.050 233 D CA 0.876 54.819 54.000 -0.094 0.000 0.856 233 D CB 0.218 41.004 40.800 -0.025 0.000 0.922 233 D HN 0.349 nan 8.370 nan 0.000 0.518 234 A N -0.105 122.571 122.820 -0.239 0.000 1.949 234 A HA 0.598 4.917 4.320 -0.001 0.000 0.200 234 A C 2.078 179.487 177.584 -0.292 0.000 2.254 234 A CA 0.702 52.615 52.037 -0.207 0.000 1.206 234 A CB -0.968 17.955 19.000 -0.128 0.000 1.110 234 A HN 0.085 nan 8.150 nan 0.000 0.628 235 A N 0.746 123.259 122.820 -0.512 0.000 1.859 235 A HA -0.108 4.211 4.320 -0.001 0.000 0.218 235 A C 0.027 177.439 177.584 -0.286 0.000 1.209 235 A CA 2.628 54.447 52.037 -0.364 0.000 0.639 235 A CB -2.096 16.634 19.000 -0.450 0.000 0.835 235 A HN 0.417 nan 8.150 nan 0.000 0.450 236 P HA -0.164 nan 4.420 nan 0.000 0.215 236 P C 1.180 178.399 177.300 -0.135 0.000 1.153 236 P CA 1.684 64.656 63.100 -0.212 0.000 0.853 236 P CB -0.115 31.453 31.700 -0.220 0.000 0.788 237 K N -0.627 119.686 120.400 -0.145 0.000 2.025 237 K HA -0.041 4.279 4.320 -0.001 0.000 0.207 237 K C 2.300 178.865 176.600 -0.059 0.000 1.049 237 K CA 1.475 57.711 56.287 -0.084 0.000 0.933 237 K CB -0.708 31.747 32.500 -0.074 0.000 0.714 237 K HN 0.058 nan 8.250 nan 0.000 0.438 238 S N 1.121 116.782 115.700 -0.065 0.000 2.368 238 S HA -0.154 4.316 4.470 -0.001 0.000 0.225 238 S C 2.173 176.753 174.600 -0.033 0.000 1.030 238 S CA 1.283 59.461 58.200 -0.038 0.000 0.999 238 S CB -0.255 62.922 63.200 -0.039 0.000 0.844 238 S HN 0.441 nan 8.310 nan 0.000 0.459 239 A N 1.245 124.039 122.820 -0.044 0.000 1.908 239 A HA -0.165 4.154 4.320 -0.001 0.000 0.218 239 A C 1.998 179.570 177.584 -0.021 0.000 1.181 239 A CA 1.590 53.609 52.037 -0.030 0.000 0.627 239 A CB -0.569 18.410 19.000 -0.035 0.000 0.818 239 A HN 0.542 nan 8.150 nan 0.000 0.445 240 E N -0.655 119.529 120.200 -0.027 0.000 2.153 240 E HA -0.097 4.253 4.350 -0.001 0.000 0.194 240 E C 1.708 178.301 176.600 -0.012 0.000 0.988 240 E CA 0.800 57.189 56.400 -0.019 0.000 0.811 240 E CB -0.123 29.563 29.700 -0.024 0.000 0.746 240 E HN 0.654 nan 8.360 nan 0.000 0.466 241 L N 0.432 121.648 121.223 -0.011 0.000 2.446 241 L HA 0.082 4.422 4.340 -0.001 0.000 0.219 241 L C 0.572 177.441 176.870 -0.001 0.000 1.116 241 L CA -0.093 54.745 54.840 -0.004 0.000 0.844 241 L CB 0.210 42.269 42.059 0.001 0.000 0.970 241 L HN 0.022 nan 8.230 nan 0.000 0.457 242 L N -1.025 120.197 121.223 -0.002 0.000 2.375 242 L HA 0.262 4.602 4.340 -0.001 0.000 0.271 242 L C 1.379 178.253 176.870 0.006 0.000 1.107 242 L CA -0.189 54.652 54.840 0.002 0.000 0.806 242 L CB 1.321 43.381 42.059 0.002 0.000 1.146 242 L HN -0.053 nan 8.230 nan 0.000 0.447 243 A N 2.152 124.977 122.820 0.008 0.000 1.872 243 A HA -0.099 4.220 4.320 -0.001 0.000 0.214 243 A C 1.149 178.744 177.584 0.018 0.000 1.187 243 A CA 1.339 53.382 52.037 0.010 0.000 0.614 243 A CB -0.246 18.758 19.000 0.007 0.000 0.826 243 A HN 0.724 nan 8.150 nan 0.000 0.442 244 N N -0.165 118.552 118.700 0.028 0.000 2.918 244 N HA 0.508 5.248 4.740 -0.001 0.000 0.270 244 N C -1.004 174.544 175.510 0.063 0.000 1.536 244 N CA 0.342 53.419 53.050 0.045 0.000 0.877 244 N CB 0.485 39.001 38.487 0.049 0.000 1.190 244 N HN 0.365 nan 8.380 nan 0.000 0.492 245 A N 0.773 123.620 122.820 0.045 0.000 2.337 245 A HA 0.732 5.052 4.320 -0.001 0.000 0.329 245 A C -0.275 177.330 177.584 0.036 0.000 1.146 245 A CA -0.455 51.603 52.037 0.036 0.000 0.800 245 A CB 0.854 19.859 19.000 0.008 0.000 1.220 245 A HN 0.322 nan 8.150 nan 0.000 0.472 246 T N 2.334 116.901 114.554 0.022 0.000 2.779 246 T HA 0.477 4.826 4.350 -0.001 0.000 0.280 246 T C -0.712 173.973 174.700 -0.025 0.000 0.987 246 T CA -0.143 61.967 62.100 0.018 0.000 0.966 246 T CB 0.837 69.740 68.868 0.059 0.000 0.933 246 T HN 0.577 nan 8.240 nan 0.000 0.442 247 L N 4.169 125.387 121.223 -0.010 0.000 2.287 247 L HA 0.554 4.894 4.340 -0.001 0.000 0.287 247 L C -0.563 176.297 176.870 -0.015 0.000 1.022 247 L CA -0.144 54.692 54.840 -0.007 0.000 0.814 247 L CB 0.480 42.541 42.059 0.002 0.000 1.217 247 L HN 0.359 nan 8.230 nan 0.000 0.420 248 K N 3.929 124.318 120.400 -0.017 0.000 2.323 248 K HA 0.487 4.806 4.320 -0.001 0.000 0.259 248 K C -0.943 175.554 176.600 -0.171 0.000 0.947 248 K CA -0.551 55.655 56.287 -0.135 0.000 0.819 248 K CB 1.919 34.338 32.500 -0.135 0.000 1.109 248 K HN 0.596 nan 8.250 nan 0.000 0.429 249 S N 2.308 117.847 115.700 -0.268 0.000 2.437 249 S HA 0.411 4.881 4.470 -0.001 0.000 0.305 249 S C -1.067 173.273 174.600 -0.433 0.000 1.109 249 S CA -0.588 57.505 58.200 -0.179 0.000 1.099 249 S CB 0.317 63.453 63.200 -0.105 0.000 1.004 249 S HN 0.323 nan 8.310 nan 0.000 0.475 250 Y N 1.677 121.960 120.300 -0.027 0.000 2.402 250 Y HA 0.260 4.809 4.550 -0.001 0.000 0.332 250 Y C 0.684 176.517 175.900 -0.111 0.000 0.960 250 Y CA -0.831 57.234 58.100 -0.058 0.000 1.228 250 Y CB 0.518 38.954 38.460 -0.041 0.000 1.120 250 Y HN 0.583 nan 8.280 nan 0.000 0.491 251 E N 2.024 122.206 120.200 -0.030 0.000 2.480 251 E HA 0.169 4.519 4.350 -0.001 0.000 0.258 251 E C 0.991 177.561 176.600 -0.050 0.000 0.984 251 E CA 0.993 57.352 56.400 -0.069 0.000 0.930 251 E CB 0.398 30.059 29.700 -0.064 0.000 0.936 251 E HN 1.017 nan 8.360 nan 0.000 0.466 252 G N 2.994 111.758 108.800 -0.059 0.000 2.184 252 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.264 252 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.264 252 G C 0.250 175.119 174.900 -0.052 0.000 0.975 252 G CA -0.009 45.065 45.100 -0.044 0.000 0.642 252 G HN 0.399 nan 8.290 nan 0.000 0.536 253 L N 1.560 122.750 121.223 -0.055 0.000 2.421 253 L HA 0.520 4.860 4.340 -0.001 0.000 0.263 253 L C -1.337 175.543 176.870 0.016 0.000 1.122 253 L CA -2.020 52.775 54.840 -0.076 0.000 0.804 253 L CB 1.243 43.235 42.059 -0.111 0.000 1.150 253 L HN 0.020 nan 8.230 nan 0.000 0.457 254 P HA 0.159 nan 4.420 nan 0.000 0.304 254 P C -0.012 177.303 177.300 0.025 0.000 1.310 254 P CA -0.379 62.750 63.100 0.049 0.000 0.796 254 P CB 1.075 32.810 31.700 0.059 0.000 1.297 255 H N -0.207 118.765 119.070 -0.163 0.000 2.387 255 H HA 0.004 4.560 4.556 -0.001 0.000 0.299 255 H C 1.454 176.642 175.328 -0.233 0.000 1.090 255 H CA 2.312 58.188 56.048 -0.286 0.000 1.332 255 H CB -0.806 28.620 29.762 -0.559 0.000 1.386 255 H HN 0.520 nan 8.280 nan 0.000 0.516 256 G N 0.266 108.912 108.800 -0.256 0.000 3.949 256 G HA2 0.145 4.105 3.960 -0.001 0.000 0.295 256 G HA3 0.145 4.105 3.960 -0.001 0.000 0.295 256 G C 1.248 176.213 174.900 0.108 0.000 1.286 256 G CA 0.060 45.145 45.100 -0.025 0.000 1.171 256 G HN 0.556 nan 8.290 nan 0.000 0.586 257 M N -1.337 118.260 119.600 -0.006 0.000 2.374 257 M HA 0.128 4.608 4.480 -0.001 0.000 0.264 257 M C 1.798 178.089 176.300 -0.016 0.000 1.067 257 M CA 1.192 56.524 55.300 0.054 0.000 1.103 257 M CB -0.456 32.135 32.600 -0.015 0.000 1.402 257 M HN 0.169 nan 8.290 nan 0.000 0.444 258 L N 0.413 121.569 121.223 -0.111 0.000 2.127 258 L HA -0.139 4.201 4.340 -0.001 0.000 0.211 258 L C 2.291 179.113 176.870 -0.081 0.000 1.089 258 L CA 1.069 55.843 54.840 -0.110 0.000 0.757 258 L CB -0.475 41.468 42.059 -0.193 0.000 0.899 258 L HN 0.414 nan 8.230 nan 0.000 0.434 259 S N -1.857 113.806 115.700 -0.061 0.000 2.483 259 S HA -0.051 4.418 4.470 -0.001 0.000 0.221 259 S C 1.947 176.481 174.600 -0.111 0.000 1.030 259 S CA 0.956 59.114 58.200 -0.071 0.000 0.925 259 S CB 0.178 63.348 63.200 -0.050 0.000 0.795 259 S HN 0.579 nan 8.310 nan 0.000 0.511 260 T N -0.857 113.645 114.554 -0.087 0.000 3.009 260 T HA 0.087 4.437 4.350 -0.001 0.000 0.258 260 T C 0.470 174.859 174.700 -0.517 0.000 1.063 260 T CA 0.699 62.672 62.100 -0.211 0.000 1.139 260 T CB -0.256 68.577 68.868 -0.058 0.000 0.890 260 T HN 0.399 nan 8.240 nan 0.000 0.471 261 H N 1.349 120.394 119.070 -0.041 0.000 2.624 261 H HA 0.334 4.889 4.556 -0.001 0.000 0.233 261 H C -1.946 173.324 175.328 -0.097 0.000 1.376 261 H CA -1.635 54.377 56.048 -0.060 0.000 1.137 261 H CB 1.085 30.804 29.762 -0.070 0.000 1.867 261 H HN 0.232 nan 8.280 nan 0.000 0.547 262 P HA -0.145 nan 4.420 nan 0.000 0.221 262 P C 0.870 178.100 177.300 -0.117 0.000 1.150 262 P CA 1.086 64.132 63.100 -0.090 0.000 0.800 262 P CB 0.623 32.273 31.700 -0.083 0.000 0.787 263 E N -0.456 119.702 120.200 -0.070 0.000 2.347 263 E HA -0.038 4.312 4.350 -0.001 0.000 0.196 263 E C 1.856 178.435 176.600 -0.035 0.000 1.008 263 E CA 0.407 56.773 56.400 -0.056 0.000 0.852 263 E CB -0.128 29.563 29.700 -0.016 0.000 0.783 263 E HN 0.131 nan 8.360 nan 0.000 0.505 264 V N 0.751 120.653 119.914 -0.021 0.000 2.426 264 V HA -0.135 3.985 4.120 -0.001 0.000 0.242 264 V C 1.991 178.035 176.094 -0.083 0.000 1.036 264 V CA 0.839 63.130 62.300 -0.016 0.000 1.044 264 V CB -0.071 31.747 31.823 -0.007 0.000 0.688 264 V HN 0.283 nan 8.190 nan 0.000 0.462 265 L N 0.365 121.484 121.223 -0.173 0.000 2.095 265 L HA -0.000 4.339 4.340 -0.001 0.000 0.204 265 L C 2.353 179.150 176.870 -0.121 0.000 1.080 265 L CA 1.549 56.269 54.840 -0.201 0.000 0.759 265 L CB -1.540 40.389 42.059 -0.216 0.000 0.914 265 L HN 0.383 nan 8.230 nan 0.000 0.439 266 N N 0.461 119.022 118.700 -0.233 0.000 2.061 266 N HA -0.152 4.587 4.740 -0.001 0.000 0.193 266 N C -0.804 174.500 175.510 -0.343 0.000 1.030 266 N CA 1.510 54.279 53.050 -0.469 0.000 0.856 266 N CB -1.672 36.123 38.487 -1.153 0.000 1.023 266 N HN 0.251 nan 8.380 nan 0.000 0.424 267 P HA -0.060 nan 4.420 nan 0.000 0.218 267 P C 0.640 177.977 177.300 0.062 0.000 1.148 267 P CA 1.309 64.404 63.100 -0.009 0.000 0.822 267 P CB 0.039 31.756 31.700 0.028 0.000 0.784 268 D N -1.021 119.428 120.400 0.082 0.000 2.162 268 D HA -0.030 4.610 4.640 -0.001 0.000 0.203 268 D C 2.084 178.501 176.300 0.196 0.000 0.967 268 D CA 0.757 54.850 54.000 0.154 0.000 0.840 268 D CB -0.661 40.266 40.800 0.213 0.000 0.972 268 D HN 0.153 nan 8.370 nan 0.000 0.482 269 L N 0.135 121.470 121.223 0.187 0.000 2.017 269 L HA -0.139 4.200 4.340 -0.001 0.000 0.208 269 L C 2.388 179.488 176.870 0.384 0.000 1.073 269 L CA 0.603 55.630 54.840 0.312 0.000 0.745 269 L CB -0.386 41.920 42.059 0.411 0.000 0.894 269 L HN 0.084 nan 8.230 nan 0.000 0.432 270 L N 0.181 121.552 121.223 0.247 0.000 2.046 270 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 270 L C 2.664 179.622 176.870 0.146 0.000 1.077 270 L CA 1.891 56.812 54.840 0.134 0.000 0.747 270 L CB -0.622 41.394 42.059 -0.072 0.000 0.896 270 L HN 0.145 nan 8.230 nan 0.000 0.432 271 A N -0.544 122.364 122.820 0.147 0.000 1.873 271 A HA -0.319 4.001 4.320 -0.001 0.000 0.218 271 A C 2.299 179.986 177.584 0.173 0.000 1.193 271 A CA 2.215 54.337 52.037 0.141 0.000 0.629 271 A CB -1.361 17.724 19.000 0.141 0.000 0.826 271 A HN 0.593 nan 8.150 nan 0.000 0.447 272 F N 0.672 120.676 119.950 0.090 0.000 2.102 272 F HA -0.144 4.383 4.527 -0.000 0.000 0.298 272 F C 2.227 178.071 175.800 0.073 0.000 1.105 272 F CA 1.971 60.017 58.000 0.078 0.000 1.239 272 F CB -0.335 38.713 39.000 0.081 0.000 0.991 272 F HN 0.021 nan 8.300 nan 0.000 0.474 273 V N 0.370 120.341 119.914 0.096 0.000 2.392 273 V HA -0.311 3.808 4.120 -0.001 0.000 0.249 273 V C 2.265 178.344 176.094 -0.026 0.000 1.059 273 V CA 2.258 64.543 62.300 -0.025 0.000 1.051 273 V CB -0.681 31.174 31.823 0.054 0.000 0.658 273 V HN 0.270 nan 8.190 nan 0.000 0.455 274 K N 0.530 120.957 120.400 0.045 0.000 2.366 274 K HA 0.019 4.338 4.320 -0.001 0.000 0.198 274 K C 1.361 177.954 176.600 -0.011 0.000 1.044 274 K CA 0.596 56.922 56.287 0.064 0.000 0.973 274 K CB -0.032 32.523 32.500 0.092 0.000 0.767 274 K HN 0.657 nan 8.250 nan 0.000 0.475 275 S N 0.000 115.651 115.700 -0.081 0.000 2.498 275 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 275 S CA 0.000 58.150 58.200 -0.084 0.000 1.107 275 S CB 0.000 63.142 63.200 -0.097 0.000 0.593 275 S HN 0.000 nan 8.310 nan 0.000 0.517