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 1qwg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKAFEFLYED FQRGLTVVLD KGLPPKFVED YLKVCGDYID FVKFGWGTSA DATA SEQUENCE VIDRDVVKEK INYYKDWGIK VYPGGTLFEY AYSKGKFDEF LNECEKLGFE DATA SEQUENCE AVEISDGSSD ISLEERNNAI KRAKDNGFMV LTEVGKKMPD KDKQLTIDDR DATA SEQUENCE IKLINFDLDA GADYVIIEGR ESGKGKGLFD KEGKVKENEL DVLAKNVDIN DATA SEQUENCE KVIFEAPQKS QQVAFILKFG SSVNLANIAF DEVISLETLR RGLRGDTFGK DATA SEQUENCE V 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 0.000 176.297 176.300 -0.005 0.000 1.140 1 M CA 0.000 55.287 55.300 -0.021 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 K N 1.603 121.998 120.400 -0.008 0.000 2.098 2 K HA 0.719 5.050 4.320 0.018 0.000 0.257 2 K C -0.069 176.557 176.600 0.044 0.000 0.999 2 K CA -0.401 55.906 56.287 0.034 0.000 0.924 2 K CB 1.212 33.740 32.500 0.046 0.000 1.028 2 K HN 0.649 nan 8.250 nan 0.000 0.466 3 A N 1.479 124.343 122.820 0.074 0.000 2.466 3 A HA 0.204 4.535 4.320 0.018 0.000 0.238 3 A C -0.241 177.433 177.584 0.150 0.000 1.074 3 A CA -0.095 51.963 52.037 0.036 0.000 0.774 3 A CB -0.708 18.345 19.000 0.087 0.000 1.015 3 A HN 0.763 nan 8.150 nan 0.000 0.498 4 F N -0.855 119.097 119.950 0.004 0.000 3.090 4 F HA -0.230 4.308 4.527 0.018 0.000 0.282 4 F C 1.269 176.867 175.800 -0.337 0.000 0.923 4 F CA 1.044 58.909 58.000 -0.225 0.000 0.977 4 F CB -1.781 37.039 39.000 -0.301 0.000 0.954 4 F HN 0.873 nan 8.300 nan 0.000 0.695 5 E N 1.353 121.574 120.200 0.034 0.000 2.160 5 E HA -0.220 4.141 4.350 0.018 0.000 0.195 5 E C 1.876 178.538 176.600 0.103 0.000 0.991 5 E CA 2.195 58.637 56.400 0.071 0.000 0.810 5 E CB -0.374 29.376 29.700 0.083 0.000 0.742 5 E HN 0.607 nan 8.360 nan 0.000 0.466 6 F N -0.721 119.313 119.950 0.140 0.000 2.373 6 F HA -0.015 4.523 4.527 0.018 0.000 0.300 6 F C 1.458 177.344 175.800 0.143 0.000 1.080 6 F CA 0.697 58.774 58.000 0.128 0.000 1.417 6 F CB -0.458 38.601 39.000 0.098 0.000 1.070 6 F HN -0.014 nan 8.300 nan 0.000 0.546 7 L N -1.154 119.842 121.223 -0.378 0.000 2.529 7 L HA 0.064 4.415 4.340 0.018 0.000 0.223 7 L C 0.432 177.285 176.870 -0.027 0.000 1.113 7 L CA -0.275 54.443 54.840 -0.204 0.000 0.861 7 L CB -0.558 41.295 42.059 -0.343 0.000 1.012 7 L HN 0.159 nan 8.230 nan 0.000 0.461 8 Y N 2.487 122.752 120.300 -0.058 0.000 2.526 8 Y HA 0.063 4.624 4.550 0.018 0.000 0.330 8 Y C 0.223 176.147 175.900 0.041 0.000 1.156 8 Y CA -0.152 57.955 58.100 0.010 0.000 1.419 8 Y CB 0.371 38.864 38.460 0.055 0.000 1.250 8 Y HN 0.052 nan 8.280 nan 0.000 0.540 9 E N 4.056 123.897 120.200 -0.598 0.000 2.191 9 E HA 0.265 4.625 4.350 0.018 0.000 0.263 9 E C -0.555 175.690 176.600 -0.592 0.000 0.881 9 E CA -0.440 55.713 56.400 -0.413 0.000 0.757 9 E CB 0.788 30.348 29.700 -0.234 0.000 1.147 9 E HN 0.884 nan 8.360 nan 0.000 0.414 10 D N 3.233 123.486 120.400 -0.244 0.000 2.506 10 D HA 0.278 4.929 4.640 0.018 0.000 0.234 10 D C -0.181 176.200 176.300 0.136 0.000 1.143 10 D CA 0.746 54.757 54.000 0.018 0.000 0.871 10 D CB -0.037 40.840 40.800 0.129 0.000 1.190 10 D HN 0.353 nan 8.370 nan 0.000 0.459 11 F N -2.122 117.802 119.950 -0.044 0.000 2.741 11 F HA 0.537 5.075 4.527 0.018 0.000 0.313 11 F C -0.660 175.160 175.800 0.033 0.000 1.153 11 F CA -1.415 56.570 58.000 -0.025 0.000 0.931 11 F CB 1.972 40.932 39.000 -0.066 0.000 1.335 11 F HN 0.318 nan 8.300 nan 0.000 0.460 12 Q N 2.764 122.597 119.800 0.054 0.000 2.361 12 Q HA 0.306 4.657 4.340 0.018 0.000 0.250 12 Q C -0.821 175.167 176.000 -0.021 0.000 1.023 12 Q CA -0.063 55.720 55.803 -0.033 0.000 0.915 12 Q CB 0.699 29.474 28.738 0.062 0.000 1.238 12 Q HN 0.676 nan 8.270 nan 0.000 0.451 13 R N 3.180 123.528 120.500 -0.254 0.000 2.207 13 R HA 0.562 4.913 4.340 0.018 0.000 0.334 13 R C -0.064 176.242 176.300 0.011 0.000 1.013 13 R CA -0.254 55.773 56.100 -0.122 0.000 0.858 13 R CB 0.627 30.720 30.300 -0.344 0.000 1.094 13 R HN 0.846 nan 8.270 nan 0.000 0.457 14 G N 3.632 112.490 108.800 0.096 0.000 2.667 14 G HA2 0.162 4.133 3.960 0.018 0.000 0.250 14 G HA3 0.162 4.133 3.960 0.018 0.000 0.250 14 G C 0.022 174.929 174.900 0.012 0.000 1.212 14 G CA -0.740 44.394 45.100 0.058 0.000 0.874 14 G HN 0.539 nan 8.290 nan 0.000 0.561 15 L N -0.188 121.007 121.223 -0.048 0.000 2.456 15 L HA 0.229 4.580 4.340 0.018 0.000 0.272 15 L C 0.596 177.422 176.870 -0.072 0.000 1.189 15 L CA 0.207 54.965 54.840 -0.137 0.000 0.846 15 L CB 0.625 42.529 42.059 -0.259 0.000 1.111 15 L HN 0.312 nan 8.230 nan 0.000 0.475 16 T N 2.505 117.007 114.554 -0.086 0.000 2.786 16 T HA 0.468 4.829 4.350 0.018 0.000 0.283 16 T C -0.387 174.296 174.700 -0.028 0.000 0.992 16 T CA -0.399 61.696 62.100 -0.008 0.000 0.954 16 T CB 1.457 70.356 68.868 0.052 0.000 0.934 16 T HN 0.205 nan 8.240 nan 0.000 0.440 17 V N 4.470 124.409 119.914 0.041 0.000 2.409 17 V HA 0.433 4.563 4.120 0.018 0.000 0.291 17 V C 0.182 176.344 176.094 0.113 0.000 1.020 17 V CA -0.830 61.532 62.300 0.103 0.000 0.848 17 V CB 1.628 33.564 31.823 0.189 0.000 0.990 17 V HN 0.656 nan 8.190 nan 0.000 0.430 18 V N 5.547 125.526 119.914 0.108 0.000 2.644 18 V HA 0.363 4.494 4.120 0.018 0.000 0.295 18 V C -0.044 176.107 176.094 0.095 0.000 1.053 18 V CA -0.548 61.834 62.300 0.137 0.000 0.987 18 V CB 1.736 33.682 31.823 0.205 0.000 1.006 18 V HN 0.691 nan 8.190 nan 0.000 0.472 19 L N 4.195 125.496 121.223 0.130 0.000 2.260 19 L HA 0.486 4.837 4.340 0.018 0.000 0.289 19 L C -0.297 176.633 176.870 0.101 0.000 1.057 19 L CA 0.240 55.141 54.840 0.100 0.000 0.811 19 L CB 0.862 43.012 42.059 0.152 0.000 1.184 19 L HN 0.672 nan 8.230 nan 0.000 0.429 20 D N 4.849 125.276 120.400 0.046 0.000 2.454 20 D HA 0.155 4.806 4.640 0.018 0.000 0.225 20 D C 0.288 176.483 176.300 -0.175 0.000 1.081 20 D CA -0.279 53.718 54.000 -0.006 0.000 0.864 20 D CB 1.037 41.909 40.800 0.119 0.000 1.040 20 D HN 0.710 nan 8.370 nan 0.000 0.517 21 K N 2.386 122.670 120.400 -0.193 0.000 2.446 21 K HA 0.339 4.670 4.320 0.018 0.000 0.203 21 K C 0.649 177.093 176.600 -0.260 0.000 1.027 21 K CA -0.288 55.818 56.287 -0.302 0.000 1.166 21 K CB 0.325 32.779 32.500 -0.077 0.000 0.869 21 K HN 0.371 nan 8.250 nan 0.000 0.504 22 G N 1.587 110.206 108.800 -0.302 0.000 2.263 22 G HA2 -0.030 3.941 3.960 0.018 0.000 0.207 22 G HA3 -0.030 3.941 3.960 0.018 0.000 0.207 22 G C -0.392 174.331 174.900 -0.295 0.000 1.072 22 G CA -0.825 44.099 45.100 -0.293 0.000 0.800 22 G HN 0.132 nan 8.290 nan 0.000 0.491 23 L N 0.924 121.944 121.223 -0.338 0.000 2.485 23 L HA 0.268 4.619 4.340 0.018 0.000 0.275 23 L C -1.473 175.264 176.870 -0.223 0.000 1.207 23 L CA -1.441 53.181 54.840 -0.363 0.000 0.855 23 L CB 0.330 42.173 42.059 -0.359 0.000 1.114 23 L HN 0.017 nan 8.230 nan 0.000 0.485 24 P HA 0.062 nan 4.420 nan 0.000 0.269 24 P C -2.006 175.295 177.300 0.001 0.000 1.215 24 P CA -1.198 61.853 63.100 -0.082 0.000 0.780 24 P CB 0.108 31.762 31.700 -0.077 0.000 0.898 25 P HA -0.168 nan 4.420 nan 0.000 0.214 25 P C 1.006 178.305 177.300 -0.002 0.000 1.162 25 P CA 1.848 65.010 63.100 0.105 0.000 0.879 25 P CB 0.029 31.832 31.700 0.172 0.000 0.786 26 K N -0.882 119.512 120.400 -0.010 0.000 2.211 26 K HA -0.086 4.245 4.320 0.018 0.000 0.203 26 K C 2.113 178.620 176.600 -0.155 0.000 1.050 26 K CA 0.721 56.932 56.287 -0.126 0.000 0.945 26 K CB -1.275 31.206 32.500 -0.032 0.000 0.732 26 K HN 0.194 nan 8.250 nan 0.000 0.451 27 F N 1.683 121.533 119.950 -0.165 0.000 2.134 27 F HA -0.224 4.314 4.527 0.018 0.000 0.299 27 F C 2.022 177.722 175.800 -0.167 0.000 1.097 27 F CA 1.038 58.949 58.000 -0.149 0.000 1.264 27 F CB -0.217 38.682 39.000 -0.169 0.000 1.001 27 F HN -0.276 nan 8.300 nan 0.000 0.479 28 V N 0.557 120.384 119.914 -0.145 0.000 2.332 28 V HA -0.340 3.791 4.120 0.018 0.000 0.248 28 V C 2.401 178.254 176.094 -0.402 0.000 1.055 28 V CA 2.327 64.484 62.300 -0.239 0.000 1.038 28 V CB -0.812 30.851 31.823 -0.267 0.000 0.651 28 V HN 0.458 nan 8.190 nan 0.000 0.450 29 E N -0.029 119.781 120.200 -0.651 0.000 2.085 29 E HA -0.320 4.040 4.350 0.018 0.000 0.194 29 E C 1.966 178.346 176.600 -0.367 0.000 0.994 29 E CA 1.843 57.841 56.400 -0.671 0.000 0.801 29 E CB -0.149 28.966 29.700 -0.975 0.000 0.743 29 E HN 0.672 nan 8.360 nan 0.000 0.453 30 D N -0.749 119.430 120.400 -0.367 0.000 2.097 30 D HA -0.202 4.449 4.640 0.018 0.000 0.197 30 D C 1.903 177.994 176.300 -0.348 0.000 0.984 30 D CA 1.185 55.001 54.000 -0.307 0.000 0.826 30 D CB -0.403 40.210 40.800 -0.312 0.000 0.973 30 D HN 0.324 nan 8.370 nan 0.000 0.460 31 Y N 0.906 120.826 120.300 -0.633 0.000 2.207 31 Y HA -0.108 4.453 4.550 0.019 0.000 0.287 31 Y C 1.875 177.517 175.900 -0.430 0.000 1.156 31 Y CA 1.460 59.231 58.100 -0.549 0.000 1.182 31 Y CB -0.351 37.728 38.460 -0.634 0.000 0.979 31 Y HN 0.023 nan 8.280 nan 0.000 0.521 32 L N 0.209 121.044 121.223 -0.647 0.000 2.275 32 L HA -0.157 4.194 4.340 0.018 0.000 0.215 32 L C 2.142 178.182 176.870 -1.383 0.000 1.119 32 L CA 1.183 55.362 54.840 -1.101 0.000 0.790 32 L CB -0.423 40.907 42.059 -1.215 0.000 0.919 32 L HN 0.171 nan 8.230 nan 0.000 0.443 33 K N -0.310 119.648 120.400 -0.737 0.000 2.362 33 K HA -0.111 4.220 4.320 0.018 0.000 0.200 33 K C 1.951 178.357 176.600 -0.323 0.000 1.046 33 K CA 1.261 57.319 56.287 -0.382 0.000 0.952 33 K CB 0.027 32.479 32.500 -0.080 0.000 0.753 33 K HN 0.338 nan 8.250 nan 0.000 0.466 34 V N -1.518 118.163 119.914 -0.388 0.000 2.795 34 V HA -0.020 4.111 4.120 0.018 0.000 0.243 34 V C 1.593 177.540 176.094 -0.245 0.000 1.069 34 V CA 0.946 63.101 62.300 -0.242 0.000 1.089 34 V CB 0.283 32.006 31.823 -0.167 0.000 0.756 34 V HN 0.427 nan 8.190 nan 0.000 0.471 35 C N -1.041 117.988 119.300 -0.452 0.000 3.772 35 C HA 0.646 5.117 4.460 0.018 0.000 0.293 35 C C 2.405 177.185 174.990 -0.349 0.000 1.659 35 C CA -0.034 58.828 59.018 -0.259 0.000 1.810 35 C CB -0.626 26.997 27.740 -0.195 0.000 3.059 35 C HN 0.513 nan 8.230 nan 0.000 0.617 36 G N 1.568 109.967 108.800 -0.669 0.000 2.475 36 G HA2 -0.184 3.786 3.960 0.018 0.000 0.220 36 G HA3 -0.184 3.786 3.960 0.018 0.000 0.220 36 G C 1.163 175.977 174.900 -0.143 0.000 1.125 36 G CA 1.571 46.340 45.100 -0.552 0.000 0.755 36 G HN 0.593 nan 8.290 nan 0.000 0.565 37 D N -0.499 119.765 120.400 -0.227 0.000 2.310 37 D HA -0.039 4.612 4.640 0.018 0.000 0.212 37 D C 0.937 176.941 176.300 -0.494 0.000 0.965 37 D CA 0.684 54.493 54.000 -0.318 0.000 0.879 37 D CB -0.076 40.404 40.800 -0.533 0.000 0.921 37 D HN 0.588 nan 8.370 nan 0.000 0.510 38 Y N -0.231 120.065 120.300 -0.006 0.000 2.584 38 Y HA 0.337 4.897 4.550 0.018 0.000 0.254 38 Y C 0.623 176.520 175.900 -0.005 0.000 1.177 38 Y CA -0.396 57.705 58.100 0.001 0.000 1.216 38 Y CB 0.594 39.060 38.460 0.010 0.000 1.172 38 Y HN -0.234 nan 8.280 nan 0.000 0.529 39 I N 0.515 121.131 120.570 0.077 0.000 2.378 39 I HA 0.181 4.362 4.170 0.018 0.000 0.291 39 I C 0.019 176.128 176.117 -0.013 0.000 0.992 39 I CA -0.302 61.034 61.300 0.060 0.000 1.154 39 I CB 1.758 39.828 38.000 0.115 0.000 1.315 39 I HN 0.142 nan 8.210 nan 0.000 0.448 40 D N 5.170 125.478 120.400 -0.154 0.000 2.414 40 D HA 0.181 4.832 4.640 0.018 0.000 0.237 40 D C -0.030 176.070 176.300 -0.333 0.000 0.975 40 D CA 1.349 55.100 54.000 -0.414 0.000 0.917 40 D CB 0.521 40.806 40.800 -0.859 0.000 1.061 40 D HN 0.258 nan 8.370 nan 0.000 0.480 41 F N 0.185 120.163 119.950 0.046 0.000 2.603 41 F HA 0.505 5.043 4.527 0.019 0.000 0.317 41 F C -0.344 175.420 175.800 -0.059 0.000 1.066 41 F CA -1.280 56.743 58.000 0.039 0.000 0.941 41 F CB 2.382 41.477 39.000 0.158 0.000 1.291 41 F HN -0.423 nan 8.300 nan 0.000 0.472 42 V N 1.550 121.453 119.914 -0.019 0.000 2.638 42 V HA 0.356 4.487 4.120 0.018 0.000 0.306 42 V C -0.734 175.039 176.094 -0.535 0.000 1.052 42 V CA -1.088 61.059 62.300 -0.255 0.000 0.885 42 V CB 2.058 33.571 31.823 -0.516 0.000 0.999 42 V HN 0.660 nan 8.190 nan 0.000 0.424 43 K N 3.896 123.987 120.400 -0.515 0.000 2.240 43 K HA 0.481 4.812 4.320 0.018 0.000 0.271 43 K C -1.136 175.384 176.600 -0.133 0.000 1.018 43 K CA -0.595 55.282 56.287 -0.683 0.000 0.874 43 K CB 0.632 32.821 32.500 -0.518 0.000 1.098 43 K HN 0.415 nan 8.250 nan 0.000 0.458 44 F N 3.014 122.798 119.950 -0.276 0.000 2.462 44 F HA 0.192 4.729 4.527 0.017 0.000 0.360 44 F C 1.314 176.915 175.800 -0.332 0.000 1.134 44 F CA -0.915 56.961 58.000 -0.206 0.000 1.148 44 F CB 0.147 39.141 39.000 -0.010 0.000 1.147 44 F HN 0.650 nan 8.300 nan 0.000 0.550 45 G N 3.899 112.460 108.800 -0.399 0.000 2.391 45 G HA2 0.117 4.088 3.960 0.018 0.000 0.234 45 G HA3 0.117 4.088 3.960 0.018 0.000 0.234 45 G C 0.293 174.702 174.900 -0.819 0.000 1.284 45 G CA 0.080 44.744 45.100 -0.727 0.000 0.873 45 G HN 0.912 nan 8.290 nan 0.000 0.549 46 W N 0.256 121.616 121.300 0.100 0.000 1.575 46 W HA -0.322 4.346 4.660 0.015 0.000 0.264 46 W C 1.404 177.983 176.519 0.099 0.000 0.946 46 W CA 1.352 58.751 57.345 0.090 0.000 0.932 46 W CB -1.314 28.184 29.460 0.064 0.000 0.875 46 W HN 1.037 nan 8.180 nan 0.000 0.567 47 G N 0.376 109.357 108.800 0.300 0.000 3.383 47 G HA2 0.251 4.222 3.960 0.018 0.000 0.251 47 G HA3 0.251 4.222 3.960 0.018 0.000 0.251 47 G C 1.085 176.015 174.900 0.050 0.000 1.203 47 G CA 0.802 45.997 45.100 0.158 0.000 0.852 47 G HN 0.980 nan 8.290 nan 0.000 0.531 48 T N -1.437 113.012 114.554 -0.175 0.000 2.737 48 T HA -0.203 4.158 4.350 0.018 0.000 0.269 48 T C 2.447 177.115 174.700 -0.054 0.000 1.040 48 T CA 1.868 63.860 62.100 -0.181 0.000 1.142 48 T CB -0.397 68.218 68.868 -0.422 0.000 0.861 48 T HN 0.105 nan 8.240 nan 0.000 0.456 49 S N 2.114 117.841 115.700 0.044 0.000 2.387 49 S HA 0.011 4.492 4.470 0.018 0.000 0.230 49 S C 2.459 177.142 174.600 0.139 0.000 1.035 49 S CA 1.096 59.404 58.200 0.181 0.000 1.014 49 S CB -0.809 62.625 63.200 0.390 0.000 0.836 49 S HN 0.829 nan 8.310 nan 0.000 0.466 50 A N 0.692 123.582 122.820 0.118 0.000 2.209 50 A HA 0.117 4.448 4.320 0.018 0.000 0.212 50 A C 2.014 179.634 177.584 0.059 0.000 1.158 50 A CA 1.044 53.142 52.037 0.101 0.000 0.742 50 A CB -0.456 18.602 19.000 0.096 0.000 0.790 50 A HN 0.548 nan 8.150 nan 0.000 0.472 51 V N -3.316 116.622 119.914 0.040 0.000 3.661 51 V HA 0.420 4.550 4.120 0.018 0.000 0.271 51 V C 0.547 176.648 176.094 0.011 0.000 1.315 51 V CA -0.086 62.228 62.300 0.022 0.000 1.072 51 V CB -0.456 31.379 31.823 0.019 0.000 0.830 51 V HN 0.270 nan 8.190 nan 0.000 0.443 52 I N 2.004 122.580 120.570 0.010 0.000 2.488 52 I HA 0.354 4.535 4.170 0.018 0.000 0.299 52 I C 0.178 176.304 176.117 0.015 0.000 0.984 52 I CA -0.513 60.783 61.300 -0.006 0.000 1.250 52 I CB 1.279 39.252 38.000 -0.045 0.000 1.389 52 I HN 0.148 nan 8.210 nan 0.000 0.488 53 D N 3.632 124.036 120.400 0.006 0.000 2.583 53 D HA -0.098 4.552 4.640 0.018 0.000 0.232 53 D C 1.357 177.670 176.300 0.022 0.000 1.128 53 D CA 0.500 54.508 54.000 0.013 0.000 0.859 53 D CB 0.793 41.596 40.800 0.005 0.000 1.169 53 D HN 0.406 nan 8.370 nan 0.000 0.481 54 R N 2.382 122.900 120.500 0.029 0.000 2.091 54 R HA -0.158 4.193 4.340 0.018 0.000 0.238 54 R C 1.056 177.366 176.300 0.016 0.000 1.136 54 R CA 1.785 57.905 56.100 0.034 0.000 0.959 54 R CB 0.059 30.380 30.300 0.034 0.000 0.856 54 R HN 0.625 nan 8.270 nan 0.000 0.437 55 D N -0.455 119.949 120.400 0.007 0.000 2.178 55 D HA -0.110 4.541 4.640 0.018 0.000 0.202 55 D C 1.853 178.148 176.300 -0.009 0.000 0.974 55 D CA 0.972 54.968 54.000 -0.007 0.000 0.841 55 D CB 0.081 40.877 40.800 -0.008 0.000 0.953 55 D HN 0.124 nan 8.370 nan 0.000 0.478 56 V N 0.916 120.831 119.914 0.002 0.000 2.358 56 V HA -0.184 3.947 4.120 0.018 0.000 0.246 56 V C 2.707 178.811 176.094 0.017 0.000 1.047 56 V CA 0.856 63.160 62.300 0.006 0.000 1.035 56 V CB -0.357 31.465 31.823 -0.001 0.000 0.658 56 V HN 0.037 nan 8.190 nan 0.000 0.452 57 V N -0.122 119.809 119.914 0.028 0.000 2.287 57 V HA -0.309 3.822 4.120 0.018 0.000 0.248 57 V C 2.476 178.598 176.094 0.047 0.000 1.053 57 V CA 2.138 64.488 62.300 0.083 0.000 1.027 57 V CB -0.722 31.169 31.823 0.113 0.000 0.646 57 V HN 0.524 nan 8.190 nan 0.000 0.447 58 K N -0.279 120.109 120.400 -0.021 0.000 2.063 58 K HA -0.259 4.072 4.320 0.018 0.000 0.208 58 K C 2.252 178.805 176.600 -0.077 0.000 1.048 58 K CA 1.858 58.104 56.287 -0.068 0.000 0.928 58 K CB -0.239 32.223 32.500 -0.063 0.000 0.713 58 K HN 0.614 nan 8.250 nan 0.000 0.442 59 E N 1.544 121.694 120.200 -0.083 0.000 2.058 59 E HA -0.244 4.117 4.350 0.018 0.000 0.194 59 E C 1.745 178.228 176.600 -0.196 0.000 0.997 59 E CA 1.566 57.852 56.400 -0.190 0.000 0.801 59 E CB 0.141 29.771 29.700 -0.117 0.000 0.746 59 E HN 0.184 nan 8.360 nan 0.000 0.450 60 K N 0.152 120.586 120.400 0.057 0.000 2.057 60 K HA -0.114 4.217 4.320 0.018 0.000 0.207 60 K C 2.298 179.107 176.600 0.348 0.000 1.049 60 K CA 1.484 57.927 56.287 0.260 0.000 0.931 60 K CB -0.186 32.517 32.500 0.339 0.000 0.714 60 K HN 0.247 nan 8.250 nan 0.000 0.440 61 I N 1.758 122.488 120.570 0.266 0.000 2.208 61 I HA -0.319 3.862 4.170 0.018 0.000 0.245 61 I C 1.896 178.093 176.117 0.133 0.000 1.097 61 I CA 1.021 62.422 61.300 0.167 0.000 1.363 61 I CB -0.341 37.583 38.000 -0.127 0.000 1.051 61 I HN 0.210 nan 8.210 nan 0.000 0.413 62 N N 0.331 119.032 118.700 0.002 0.000 2.120 62 N HA -0.185 4.566 4.740 0.018 0.000 0.188 62 N C 1.860 177.394 175.510 0.040 0.000 1.024 62 N CA 1.481 54.505 53.050 -0.043 0.000 0.852 62 N CB -0.516 37.865 38.487 -0.176 0.000 1.003 62 N HN 0.440 nan 8.380 nan 0.000 0.424 63 Y N -0.197 120.143 120.300 0.067 0.000 2.165 63 Y HA -0.250 4.310 4.550 0.018 0.000 0.286 63 Y C 2.102 178.079 175.900 0.128 0.000 1.155 63 Y CA 1.051 59.178 58.100 0.045 0.000 1.164 63 Y CB -0.413 37.991 38.460 -0.094 0.000 0.978 63 Y HN 0.135 nan 8.280 nan 0.000 0.513 64 Y N -0.133 120.380 120.300 0.354 0.000 2.242 64 Y HA -0.250 4.311 4.550 0.018 0.000 0.291 64 Y C 2.537 178.596 175.900 0.266 0.000 1.137 64 Y CA 1.270 59.550 58.100 0.299 0.000 1.181 64 Y CB -0.181 38.418 38.460 0.232 0.000 0.989 64 Y HN -0.017 nan 8.280 nan 0.000 0.527 65 K N 0.453 121.052 120.400 0.331 0.000 2.147 65 K HA -0.201 4.129 4.320 0.018 0.000 0.205 65 K C 0.928 177.622 176.600 0.156 0.000 1.049 65 K CA 1.748 58.155 56.287 0.201 0.000 0.936 65 K CB -0.142 32.425 32.500 0.111 0.000 0.722 65 K HN 0.280 nan 8.250 nan 0.000 0.446 66 D N -0.768 119.737 120.400 0.174 0.000 2.351 66 D HA -0.152 4.499 4.640 0.018 0.000 0.216 66 D C 0.464 176.666 176.300 -0.163 0.000 0.968 66 D CA 0.889 54.904 54.000 0.025 0.000 0.899 66 D CB -0.056 40.789 40.800 0.075 0.000 0.907 66 D HN 0.373 nan 8.370 nan 0.000 0.514 67 W N 0.010 121.358 121.300 0.080 0.000 2.818 67 W HA 0.388 5.058 4.660 0.018 0.000 0.403 67 W C 1.204 177.759 176.519 0.060 0.000 0.991 67 W CA -0.108 57.269 57.345 0.053 0.000 1.925 67 W CB 0.323 29.816 29.460 0.055 0.000 1.166 67 W HN -0.044 nan 8.180 nan 0.000 0.605 68 G N 1.447 110.365 108.800 0.197 0.000 2.176 68 G HA2 -0.322 3.649 3.960 0.018 0.000 0.252 68 G HA3 -0.322 3.649 3.960 0.018 0.000 0.252 68 G C -0.150 174.870 174.900 0.199 0.000 1.024 68 G CA -0.171 45.020 45.100 0.152 0.000 0.755 68 G HN 0.252 nan 8.290 nan 0.000 0.507 69 I N 0.339 121.067 120.570 0.264 0.000 2.336 69 I HA 0.330 4.511 4.170 0.018 0.000 0.292 69 I C 0.642 176.911 176.117 0.252 0.000 0.991 69 I CA -0.670 60.791 61.300 0.268 0.000 1.227 69 I CB 1.343 39.531 38.000 0.314 0.000 1.366 69 I HN -0.060 nan 8.210 nan 0.000 0.466 70 K N 5.080 125.668 120.400 0.314 0.000 2.174 70 K HA 0.603 4.934 4.320 0.018 0.000 0.275 70 K C -0.933 175.760 176.600 0.155 0.000 1.015 70 K CA -0.585 55.846 56.287 0.240 0.000 0.933 70 K CB 1.917 34.559 32.500 0.236 0.000 1.025 70 K HN 0.299 nan 8.250 nan 0.000 0.463 71 V N 3.409 123.364 119.914 0.068 0.000 2.628 71 V HA 0.438 4.569 4.120 0.018 0.000 0.306 71 V C -0.999 175.199 176.094 0.174 0.000 1.045 71 V CA -0.982 61.263 62.300 -0.093 0.000 0.905 71 V CB 0.932 32.532 31.823 -0.371 0.000 0.997 71 V HN 0.748 nan 8.190 nan 0.000 0.436 72 Y N 3.303 123.549 120.300 -0.090 0.000 2.512 72 Y HA 0.882 5.442 4.550 0.017 0.000 0.348 72 Y C -2.984 172.684 175.900 -0.387 0.000 0.990 72 Y CA -3.292 54.675 58.100 -0.221 0.000 1.033 72 Y CB 1.887 40.235 38.460 -0.188 0.000 1.259 72 Y HN 0.411 nan 8.280 nan 0.000 0.461 73 P HA 0.213 nan 4.420 nan 0.000 0.276 73 P C 0.165 177.495 177.300 0.050 0.000 1.244 73 P CA -0.014 62.902 63.100 -0.306 0.000 0.801 73 P CB 1.148 32.582 31.700 -0.443 0.000 1.006 74 G N 0.463 109.321 108.800 0.097 0.000 2.491 74 G HA2 0.235 4.206 3.960 0.018 0.000 0.238 74 G HA3 0.235 4.206 3.960 0.018 0.000 0.238 74 G C 1.424 176.458 174.900 0.223 0.000 1.277 74 G CA 0.022 45.236 45.100 0.191 0.000 0.851 74 G HN 0.566 nan 8.290 nan 0.000 0.573 75 G N 0.516 109.446 108.800 0.216 0.000 2.450 75 G HA2 -0.211 3.760 3.960 0.018 0.000 0.220 75 G HA3 -0.211 3.760 3.960 0.018 0.000 0.220 75 G C 1.721 176.757 174.900 0.227 0.000 1.130 75 G CA 1.566 46.786 45.100 0.200 0.000 0.760 75 G HN 0.616 nan 8.290 nan 0.000 0.557 76 T N 0.877 115.557 114.554 0.210 0.000 2.759 76 T HA -0.128 4.233 4.350 0.018 0.000 0.269 76 T C 2.199 176.992 174.700 0.156 0.000 1.042 76 T CA 1.153 63.362 62.100 0.181 0.000 1.140 76 T CB -0.150 68.854 68.868 0.228 0.000 0.864 76 T HN 0.158 nan 8.240 nan 0.000 0.455 77 L N 0.912 122.242 121.223 0.178 0.000 2.056 77 L HA 0.107 4.458 4.340 0.018 0.000 0.207 77 L C 2.008 178.845 176.870 -0.055 0.000 1.078 77 L CA 1.476 56.409 54.840 0.154 0.000 0.749 77 L CB -0.920 41.287 42.059 0.246 0.000 0.901 77 L HN 0.307 nan 8.230 nan 0.000 0.433 78 F N 0.723 120.458 119.950 -0.358 0.000 2.091 78 F HA -0.254 4.287 4.527 0.024 0.000 0.299 78 F C 2.214 177.777 175.800 -0.395 0.000 1.103 78 F CA 2.202 59.711 58.000 -0.819 0.000 1.228 78 F CB -0.460 38.205 39.000 -0.559 0.000 0.984 78 F HN 0.240 nan 8.300 nan 0.000 0.477 79 E N -1.098 118.792 120.200 -0.515 0.000 2.110 79 E HA -0.256 4.105 4.350 0.018 0.000 0.193 79 E C 2.034 178.449 176.600 -0.309 0.000 0.988 79 E CA 1.464 57.551 56.400 -0.521 0.000 0.804 79 E CB -0.553 29.058 29.700 -0.150 0.000 0.745 79 E HN 0.646 nan 8.360 nan 0.000 0.458 80 Y N 1.189 121.350 120.300 -0.232 0.000 2.114 80 Y HA -0.236 4.317 4.550 0.005 0.000 0.284 80 Y C 2.265 178.074 175.900 -0.152 0.000 1.143 80 Y CA 1.614 59.634 58.100 -0.133 0.000 1.135 80 Y CB -0.375 38.058 38.460 -0.045 0.000 0.980 80 Y HN -0.006 nan 8.280 nan 0.000 0.499 81 A N -0.642 122.110 122.820 -0.113 0.000 1.877 81 A HA -0.269 4.062 4.320 0.018 0.000 0.216 81 A C 2.158 179.610 177.584 -0.219 0.000 1.186 81 A CA 1.787 53.759 52.037 -0.108 0.000 0.620 81 A CB -1.650 17.340 19.000 -0.016 0.000 0.822 81 A HN 0.710 nan 8.150 nan 0.000 0.443 82 Y N 1.744 121.724 120.300 -0.533 0.000 2.165 82 Y HA -0.261 4.301 4.550 0.021 0.000 0.286 82 Y C 2.954 178.635 175.900 -0.365 0.000 1.155 82 Y CA 2.187 59.967 58.100 -0.534 0.000 1.164 82 Y CB -0.247 37.589 38.460 -1.040 0.000 0.978 82 Y HN 0.452 nan 8.280 nan 0.000 0.513 83 S N -0.790 114.746 115.700 -0.274 0.000 2.447 83 S HA -0.100 4.381 4.470 0.018 0.000 0.233 83 S C 1.542 175.959 174.600 -0.305 0.000 1.006 83 S CA 0.836 58.883 58.200 -0.255 0.000 0.957 83 S CB -0.224 62.832 63.200 -0.240 0.000 0.773 83 S HN 0.279 nan 8.310 nan 0.000 0.507 84 K N 1.033 121.220 120.400 -0.355 0.000 2.417 84 K HA 0.267 4.598 4.320 0.018 0.000 0.196 84 K C 1.223 177.705 176.600 -0.197 0.000 1.023 84 K CA 0.503 56.623 56.287 -0.279 0.000 1.122 84 K CB -0.482 31.832 32.500 -0.310 0.000 0.850 84 K HN 0.568 nan 8.250 nan 0.000 0.521 85 G N 1.401 110.054 108.800 -0.246 0.000 2.249 85 G HA2 -0.356 3.615 3.960 0.018 0.000 0.273 85 G HA3 -0.356 3.615 3.960 0.018 0.000 0.273 85 G C 0.539 175.384 174.900 -0.093 0.000 1.036 85 G CA 1.059 46.037 45.100 -0.204 0.000 0.824 85 G HN 0.466 nan 8.290 nan 0.000 0.504 86 K N -0.719 119.650 120.400 -0.052 0.000 2.618 86 K HA 0.656 4.987 4.320 0.018 0.000 0.207 86 K C 1.239 177.954 176.600 0.192 0.000 1.058 86 K CA 0.548 56.869 56.287 0.058 0.000 1.086 86 K CB -0.190 32.349 32.500 0.066 0.000 0.827 86 K HN 0.624 nan 8.250 nan 0.000 0.481 87 F N 2.107 122.062 119.950 0.009 0.000 2.126 87 F HA -0.142 4.393 4.527 0.015 0.000 0.299 87 F C 1.214 177.170 175.800 0.261 0.000 1.096 87 F CA 2.024 60.125 58.000 0.169 0.000 1.255 87 F CB 0.035 39.157 39.000 0.204 0.000 0.997 87 F HN 0.369 nan 8.300 nan 0.000 0.479 88 D N 0.338 120.749 120.400 0.018 0.000 2.104 88 D HA -0.178 4.473 4.640 0.018 0.000 0.194 88 D C 2.234 178.542 176.300 0.014 0.000 0.994 88 D CA 1.664 55.619 54.000 -0.076 0.000 0.830 88 D CB -0.352 40.435 40.800 -0.022 0.000 0.959 88 D HN 0.481 nan 8.370 nan 0.000 0.452 89 E N -0.595 119.657 120.200 0.087 0.000 2.150 89 E HA -0.154 4.206 4.350 0.018 0.000 0.193 89 E C 1.969 178.659 176.600 0.149 0.000 0.985 89 E CA 0.295 56.756 56.400 0.103 0.000 0.814 89 E CB -0.196 29.570 29.700 0.110 0.000 0.752 89 E HN 0.321 nan 8.360 nan 0.000 0.466 90 F N 1.716 121.712 119.950 0.076 0.000 2.102 90 F HA -0.166 4.370 4.527 0.016 0.000 0.298 90 F C 1.985 177.817 175.800 0.054 0.000 1.105 90 F CA 1.266 59.334 58.000 0.113 0.000 1.239 90 F CB -0.163 38.976 39.000 0.232 0.000 0.991 90 F HN -0.118 nan 8.300 nan 0.000 0.474 91 L N 0.325 121.517 121.223 -0.053 0.000 2.046 91 L HA -0.249 4.102 4.340 0.018 0.000 0.208 91 L C 2.293 179.166 176.870 0.006 0.000 1.077 91 L CA 1.220 55.966 54.840 -0.158 0.000 0.747 91 L CB -0.950 41.035 42.059 -0.125 0.000 0.896 91 L HN 0.208 nan 8.230 nan 0.000 0.432 92 N N 0.088 118.797 118.700 0.015 0.000 2.120 92 N HA -0.230 4.521 4.740 0.018 0.000 0.188 92 N C 1.836 177.375 175.510 0.048 0.000 1.024 92 N CA 1.408 54.484 53.050 0.044 0.000 0.852 92 N CB -0.196 38.310 38.487 0.032 0.000 1.003 92 N HN 0.316 nan 8.380 nan 0.000 0.424 93 E N 0.858 121.070 120.200 0.020 0.000 2.077 93 E HA -0.056 4.305 4.350 0.018 0.000 0.193 93 E C 1.977 178.620 176.600 0.071 0.000 0.989 93 E CA 0.954 57.377 56.400 0.039 0.000 0.800 93 E CB -0.382 29.346 29.700 0.047 0.000 0.746 93 E HN 0.260 nan 8.360 nan 0.000 0.452 94 C N 0.497 119.788 119.300 -0.015 0.000 2.413 94 C HA -0.157 4.314 4.460 0.018 0.000 0.276 94 C C 2.928 178.138 174.990 0.366 0.000 1.236 94 C CA 1.706 60.819 59.018 0.158 0.000 1.735 94 C CB -1.383 26.179 27.740 -0.297 0.000 2.031 94 C HN 0.762 nan 8.230 nan 0.000 0.474 95 E N 0.791 121.192 120.200 0.335 0.000 2.077 95 E HA -0.246 4.115 4.350 0.018 0.000 0.193 95 E C 1.873 178.521 176.600 0.081 0.000 0.989 95 E CA 1.577 58.087 56.400 0.184 0.000 0.800 95 E CB -0.594 29.153 29.700 0.078 0.000 0.746 95 E HN 0.764 nan 8.360 nan 0.000 0.452 96 K N -0.416 120.026 120.400 0.071 0.000 2.097 96 K HA 0.058 4.389 4.320 0.018 0.000 0.206 96 K C 2.308 178.916 176.600 0.012 0.000 1.049 96 K CA 1.277 57.583 56.287 0.032 0.000 0.933 96 K CB -0.175 32.345 32.500 0.034 0.000 0.717 96 K HN 0.322 nan 8.250 nan 0.000 0.442 97 L N -0.757 120.481 121.223 0.024 0.000 2.313 97 L HA 0.002 4.353 4.340 0.018 0.000 0.214 97 L C 1.380 178.147 176.870 -0.173 0.000 1.119 97 L CA 0.832 55.629 54.840 -0.071 0.000 0.809 97 L CB -0.071 41.937 42.059 -0.085 0.000 0.933 97 L HN 0.507 nan 8.230 nan 0.000 0.449 98 G N -0.943 107.803 108.800 -0.090 0.000 2.184 98 G HA2 -0.247 3.723 3.960 0.018 0.000 0.206 98 G HA3 -0.247 3.723 3.960 0.018 0.000 0.206 98 G C 0.160 175.027 174.900 -0.054 0.000 0.995 98 G CA -0.677 44.371 45.100 -0.086 0.000 0.651 98 G HN 0.124 nan 8.290 nan 0.000 0.511 99 F N 1.296 121.284 119.950 0.062 0.000 2.608 99 F HA 0.371 4.909 4.527 0.017 0.000 0.380 99 F C 1.554 177.464 175.800 0.183 0.000 1.083 99 F CA 0.668 58.712 58.000 0.073 0.000 1.266 99 F CB 0.693 39.723 39.000 0.050 0.000 1.076 99 F HN 0.097 nan 8.300 nan 0.000 0.574 100 E N 1.537 121.924 120.200 0.312 0.000 2.472 100 E HA 0.322 4.683 4.350 0.018 0.000 0.196 100 E C 0.043 176.818 176.600 0.290 0.000 1.033 100 E CA 0.030 56.558 56.400 0.213 0.000 0.886 100 E CB 0.542 30.309 29.700 0.112 0.000 0.944 100 E HN 0.543 nan 8.360 nan 0.000 0.492 101 A N -0.134 122.886 122.820 0.334 0.000 2.594 101 A HA 0.721 5.051 4.320 0.018 0.000 0.291 101 A C -1.230 176.354 177.584 -0.000 0.000 1.105 101 A CA -0.660 51.468 52.037 0.151 0.000 0.694 101 A CB 1.624 20.580 19.000 -0.074 0.000 1.291 101 A HN -0.024 nan 8.150 nan 0.000 0.410 102 V N 0.540 120.337 119.914 -0.194 0.000 2.876 102 V HA 0.524 4.655 4.120 0.018 0.000 0.312 102 V C -0.403 175.505 176.094 -0.310 0.000 1.085 102 V CA -0.553 61.588 62.300 -0.266 0.000 0.945 102 V CB 1.973 33.566 31.823 -0.384 0.000 1.017 102 V HN 0.969 nan 8.190 nan 0.000 0.428 103 E N 3.509 123.583 120.200 -0.210 0.000 2.151 103 E HA 0.467 4.828 4.350 0.018 0.000 0.275 103 E C -1.484 174.925 176.600 -0.318 0.000 0.936 103 E CA -0.636 55.614 56.400 -0.249 0.000 0.777 103 E CB 1.268 30.939 29.700 -0.048 0.000 1.108 103 E HN 0.444 nan 8.360 nan 0.000 0.401 104 I N 4.162 124.472 120.570 -0.434 0.000 2.339 104 I HA 0.234 4.415 4.170 0.018 0.000 0.290 104 I C 0.105 176.032 176.117 -0.316 0.000 0.994 104 I CA -0.268 60.599 61.300 -0.722 0.000 1.191 104 I CB 0.645 38.223 38.000 -0.704 0.000 1.343 104 I HN 0.548 nan 8.210 nan 0.000 0.458 105 S N 4.136 119.764 115.700 -0.121 0.000 2.651 105 S HA 0.664 5.145 4.470 0.018 0.000 0.279 105 S C -0.758 173.889 174.600 0.079 0.000 1.148 105 S CA -0.704 57.503 58.200 0.013 0.000 0.837 105 S CB 2.885 66.119 63.200 0.057 0.000 1.138 105 S HN 0.616 nan 8.310 nan 0.000 0.478 106 D N -1.044 119.372 120.400 0.027 0.000 2.908 106 D HA 0.230 4.881 4.640 0.018 0.000 0.361 106 D C 0.957 177.260 176.300 0.004 0.000 1.416 106 D CA -0.223 53.778 54.000 0.003 0.000 0.796 106 D CB -0.169 40.612 40.800 -0.032 0.000 1.185 106 D HN 0.690 nan 8.370 nan 0.000 0.451 107 G N -0.069 108.747 108.800 0.026 0.000 2.448 107 G HA2 -0.092 3.879 3.960 0.018 0.000 0.218 107 G HA3 -0.092 3.879 3.960 0.018 0.000 0.218 107 G C 1.099 176.010 174.900 0.018 0.000 1.135 107 G CA 0.273 45.389 45.100 0.027 0.000 0.784 107 G HN 0.318 nan 8.290 nan 0.000 0.543 108 S N -0.824 114.885 115.700 0.016 0.000 2.733 108 S HA 0.339 4.820 4.470 0.018 0.000 0.247 108 S C 0.233 174.833 174.600 -0.001 0.000 1.043 108 S CA 0.151 58.358 58.200 0.011 0.000 1.066 108 S CB 0.713 63.929 63.200 0.026 0.000 1.045 108 S HN 0.566 nan 8.310 nan 0.000 0.586 109 S N 0.614 116.305 115.700 -0.014 0.000 2.596 109 S HA 0.555 5.036 4.470 0.018 0.000 0.270 109 S C -2.412 172.167 174.600 -0.034 0.000 1.155 109 S CA -0.933 57.249 58.200 -0.029 0.000 0.827 109 S CB 1.390 64.560 63.200 -0.049 0.000 1.130 109 S HN -0.068 nan 8.310 nan 0.000 0.467 110 D N 1.382 121.763 120.400 -0.032 0.000 2.347 110 D HA 0.474 5.125 4.640 0.018 0.000 0.235 110 D C -0.603 175.674 176.300 -0.038 0.000 1.149 110 D CA 0.083 54.063 54.000 -0.033 0.000 0.850 110 D CB 0.734 41.519 40.800 -0.025 0.000 1.061 110 D HN 0.518 nan 8.370 nan 0.000 0.487 111 I N 1.852 122.385 120.570 -0.061 0.000 2.418 111 I HA 0.090 4.271 4.170 0.018 0.000 0.287 111 I C 0.880 176.954 176.117 -0.071 0.000 1.008 111 I CA -0.754 60.495 61.300 -0.085 0.000 1.104 111 I CB 1.677 39.576 38.000 -0.168 0.000 1.264 111 I HN 0.201 nan 8.210 nan 0.000 0.438 112 S N 5.867 121.541 115.700 -0.043 0.000 2.589 112 S HA 0.288 4.769 4.470 0.018 0.000 0.265 112 S C 1.204 175.765 174.600 -0.065 0.000 1.342 112 S CA -0.582 57.588 58.200 -0.049 0.000 1.005 112 S CB 0.994 64.185 63.200 -0.015 0.000 0.909 112 S HN 0.594 nan 8.310 nan 0.000 0.555 113 L N 0.145 121.294 121.223 -0.123 0.000 2.012 113 L HA -0.138 4.213 4.340 0.018 0.000 0.210 113 L C 2.970 179.910 176.870 0.116 0.000 1.073 113 L CA 2.072 56.797 54.840 -0.192 0.000 0.748 113 L CB -0.749 41.055 42.059 -0.425 0.000 0.891 113 L HN 0.811 nan 8.230 nan 0.000 0.431 114 E N 0.525 120.784 120.200 0.098 0.000 2.077 114 E HA -0.221 4.140 4.350 0.018 0.000 0.193 114 E C 2.013 178.685 176.600 0.119 0.000 0.989 114 E CA 1.369 57.852 56.400 0.138 0.000 0.800 114 E CB 0.027 29.782 29.700 0.091 0.000 0.746 114 E HN 0.400 nan 8.360 nan 0.000 0.452 115 E N -0.166 120.084 120.200 0.084 0.000 2.110 115 E HA -0.193 4.167 4.350 0.018 0.000 0.193 115 E C 2.192 178.797 176.600 0.008 0.000 0.988 115 E CA 0.884 57.331 56.400 0.079 0.000 0.804 115 E CB -0.111 29.631 29.700 0.071 0.000 0.745 115 E HN 0.136 nan 8.360 nan 0.000 0.458 116 R N 1.066 121.574 120.500 0.013 0.000 2.062 116 R HA -0.163 4.188 4.340 0.018 0.000 0.231 116 R C 2.307 178.648 176.300 0.069 0.000 1.136 116 R CA 1.553 57.658 56.100 0.008 0.000 0.948 116 R CB -0.201 30.139 30.300 0.068 0.000 0.845 116 R HN 0.083 nan 8.270 nan 0.000 0.430 117 N N 1.155 119.971 118.700 0.193 0.000 2.061 117 N HA -0.213 4.538 4.740 0.018 0.000 0.193 117 N C 1.183 176.706 175.510 0.022 0.000 1.030 117 N CA 1.990 55.068 53.050 0.047 0.000 0.856 117 N CB -0.522 38.004 38.487 0.065 0.000 1.023 117 N HN 0.263 nan 8.380 nan 0.000 0.424 118 N N 0.479 119.223 118.700 0.073 0.000 2.244 118 N HA -0.021 4.730 4.740 0.018 0.000 0.183 118 N C 1.557 177.163 175.510 0.160 0.000 1.016 118 N CA 1.145 54.258 53.050 0.106 0.000 0.866 118 N CB -0.529 38.040 38.487 0.135 0.000 0.980 118 N HN 0.414 nan 8.380 nan 0.000 0.430 119 A N 1.114 124.002 122.820 0.114 0.000 1.930 119 A HA -0.012 4.319 4.320 0.018 0.000 0.217 119 A C 2.304 179.958 177.584 0.117 0.000 1.175 119 A CA 0.689 52.805 52.037 0.131 0.000 0.627 119 A CB -0.533 18.309 19.000 -0.264 0.000 0.815 119 A HN 0.172 nan 8.150 nan 0.000 0.443 120 I N -0.414 120.146 120.570 -0.016 0.000 2.142 120 I HA -0.298 3.883 4.170 0.018 0.000 0.240 120 I C 2.474 178.603 176.117 0.020 0.000 1.078 120 I CA 1.770 63.045 61.300 -0.042 0.000 1.343 120 I CB -0.303 37.643 38.000 -0.090 0.000 1.046 120 I HN 0.276 nan 8.210 nan 0.000 0.405 121 K N 0.216 120.633 120.400 0.029 0.000 2.097 121 K HA -0.199 4.132 4.320 0.018 0.000 0.206 121 K C 2.297 178.947 176.600 0.084 0.000 1.049 121 K CA 1.201 57.510 56.287 0.036 0.000 0.933 121 K CB -0.213 32.300 32.500 0.022 0.000 0.717 121 K HN 0.203 nan 8.250 nan 0.000 0.442 122 R N 0.680 121.273 120.500 0.154 0.000 2.081 122 R HA -0.113 4.237 4.340 0.018 0.000 0.235 122 R C 2.240 178.633 176.300 0.155 0.000 1.131 122 R CA 1.356 57.556 56.100 0.166 0.000 0.960 122 R CB -0.186 30.273 30.300 0.265 0.000 0.856 122 R HN 0.203 nan 8.270 nan 0.000 0.436 123 A N 1.363 124.310 122.820 0.212 0.000 1.877 123 A HA -0.149 4.182 4.320 0.018 0.000 0.216 123 A C 1.939 179.666 177.584 0.237 0.000 1.186 123 A CA 1.302 53.476 52.037 0.229 0.000 0.620 123 A CB -0.305 18.784 19.000 0.148 0.000 0.822 123 A HN 0.147 nan 8.150 nan 0.000 0.443 124 K N 0.358 120.831 120.400 0.122 0.000 2.032 124 K HA -0.144 4.187 4.320 0.018 0.000 0.209 124 K C 1.443 178.072 176.600 0.049 0.000 1.048 124 K CA 1.532 57.860 56.287 0.069 0.000 0.927 124 K CB -0.705 31.803 32.500 0.014 0.000 0.712 124 K HN 0.488 nan 8.250 nan 0.000 0.441 125 D N 0.741 121.172 120.400 0.050 0.000 2.221 125 D HA -0.120 4.531 4.640 0.018 0.000 0.204 125 D C 1.121 177.428 176.300 0.013 0.000 0.982 125 D CA 0.755 54.770 54.000 0.025 0.000 0.857 125 D CB -0.144 40.674 40.800 0.031 0.000 0.934 125 D HN 0.191 nan 8.370 nan 0.000 0.475 126 N N -0.377 118.352 118.700 0.049 0.000 2.322 126 N HA 0.077 4.828 4.740 0.018 0.000 0.194 126 N C 1.145 176.540 175.510 -0.193 0.000 1.126 126 N CA 0.641 53.690 53.050 -0.002 0.000 0.845 126 N CB 1.307 39.874 38.487 0.134 0.000 0.976 126 N HN 0.219 nan 8.380 nan 0.000 0.475 127 G N 0.553 109.268 108.800 -0.142 0.000 2.157 127 G HA2 -0.246 3.724 3.960 0.018 0.000 0.239 127 G HA3 -0.246 3.724 3.960 0.018 0.000 0.239 127 G C -0.090 174.646 174.900 -0.272 0.000 0.982 127 G CA -0.449 44.518 45.100 -0.222 0.000 0.650 127 G HN 0.241 nan 8.290 nan 0.000 0.527 128 F N 0.664 120.594 119.950 -0.032 0.000 2.399 128 F HA 0.619 5.157 4.527 0.019 0.000 0.342 128 F C 1.112 176.872 175.800 -0.066 0.000 1.106 128 F CA -0.596 57.380 58.000 -0.041 0.000 1.196 128 F CB 1.059 40.037 39.000 -0.036 0.000 1.163 128 F HN 0.148 nan 8.300 nan 0.000 0.547 129 M N 3.055 122.720 119.600 0.108 0.000 2.245 129 M HA 0.366 4.857 4.480 0.018 0.000 0.344 129 M C -1.375 174.897 176.300 -0.047 0.000 1.170 129 M CA -0.020 55.274 55.300 -0.010 0.000 1.135 129 M CB 0.528 33.079 32.600 -0.081 0.000 1.574 129 M HN 0.329 nan 8.290 nan 0.000 0.452 130 V N 6.310 126.161 119.914 -0.105 0.000 2.487 130 V HA 0.441 4.572 4.120 0.018 0.000 0.298 130 V C -0.833 175.138 176.094 -0.206 0.000 1.028 130 V CA -0.753 61.450 62.300 -0.161 0.000 0.860 130 V CB 1.623 33.375 31.823 -0.119 0.000 0.991 130 V HN 0.737 nan 8.190 nan 0.000 0.427 131 L N 4.993 126.030 121.223 -0.310 0.000 2.313 131 L HA 0.699 5.050 4.340 0.018 0.000 0.283 131 L C 0.648 177.373 176.870 -0.242 0.000 1.013 131 L CA 0.034 54.711 54.840 -0.272 0.000 0.816 131 L CB 2.046 43.827 42.059 -0.463 0.000 1.236 131 L HN 0.834 nan 8.230 nan 0.000 0.419 132 T N -1.003 113.456 114.554 -0.158 0.000 2.923 132 T HA 0.740 5.101 4.350 0.018 0.000 0.281 132 T C -0.438 174.207 174.700 -0.092 0.000 0.995 132 T CA -0.755 61.260 62.100 -0.140 0.000 0.985 132 T CB 1.926 70.730 68.868 -0.107 0.000 1.114 132 T HN 0.572 nan 8.240 nan 0.000 0.548 133 E N -0.081 120.079 120.200 -0.066 0.000 2.275 133 E HA 0.557 4.918 4.350 0.018 0.000 0.270 133 E C -1.823 174.765 176.600 -0.020 0.000 0.882 133 E CA -0.889 55.495 56.400 -0.027 0.000 0.758 133 E CB 2.033 31.739 29.700 0.010 0.000 1.195 133 E HN 0.549 nan 8.360 nan 0.000 0.419 134 V N 3.864 123.767 119.914 -0.017 0.000 2.370 134 V HA 0.911 5.042 4.120 0.018 0.000 0.283 134 V C 0.395 176.490 176.094 0.002 0.000 1.023 134 V CA 0.440 62.732 62.300 -0.014 0.000 0.857 134 V CB 0.866 32.675 31.823 -0.022 0.000 0.985 134 V HN 0.878 nan 8.190 nan 0.000 0.443 135 G N 4.666 113.468 108.800 0.004 0.000 2.333 135 G HA2 0.198 4.169 3.960 0.018 0.000 0.330 135 G HA3 0.198 4.169 3.960 0.018 0.000 0.330 135 G C -1.743 173.167 174.900 0.017 0.000 1.465 135 G CA -0.959 44.150 45.100 0.015 0.000 0.996 135 G HN 0.416 nan 8.290 nan 0.000 0.655 136 K N 0.340 120.751 120.400 0.019 0.000 2.259 136 K HA 0.460 4.791 4.320 0.018 0.000 0.252 136 K C 0.688 177.303 176.600 0.025 0.000 0.936 136 K CA -1.022 55.275 56.287 0.016 0.000 0.810 136 K CB 2.192 34.696 32.500 0.007 0.000 1.143 136 K HN 0.392 nan 8.250 nan 0.000 0.427 137 K N 0.807 121.220 120.400 0.022 0.000 2.057 137 K HA 0.067 4.398 4.320 0.018 0.000 0.206 137 K C 0.836 177.444 176.600 0.013 0.000 1.050 137 K CA 1.177 57.475 56.287 0.019 0.000 0.935 137 K CB 0.119 32.623 32.500 0.006 0.000 0.715 137 K HN 0.457 nan 8.250 nan 0.000 0.439 138 M N 1.137 120.742 119.600 0.008 0.000 2.209 138 M HA 0.165 4.656 4.480 0.018 0.000 0.355 138 M C -1.745 174.561 176.300 0.011 0.000 1.171 138 M CA -2.564 52.739 55.300 0.005 0.000 1.069 138 M CB 0.706 33.306 32.600 -0.000 0.000 1.622 138 M HN -0.251 nan 8.290 nan 0.000 0.459 139 P HA -0.104 nan 4.420 nan 0.000 0.218 139 P C 1.062 178.369 177.300 0.012 0.000 1.148 139 P CA 2.007 65.117 63.100 0.017 0.000 0.822 139 P CB -0.117 31.594 31.700 0.019 0.000 0.784 140 D N 0.074 120.478 120.400 0.007 0.000 2.178 140 D HA -0.176 4.475 4.640 0.018 0.000 0.202 140 D C 1.856 178.157 176.300 0.002 0.000 0.974 140 D CA 1.185 55.187 54.000 0.004 0.000 0.841 140 D CB -0.650 40.150 40.800 0.001 0.000 0.953 140 D HN 0.135 nan 8.370 nan 0.000 0.478 141 K N 0.070 120.471 120.400 0.002 0.000 2.098 141 K HA 0.014 4.345 4.320 0.018 0.000 0.203 141 K C 1.882 178.482 176.600 0.001 0.000 1.051 141 K CA 1.186 57.472 56.287 -0.001 0.000 0.957 141 K CB -0.628 31.870 32.500 -0.003 0.000 0.738 141 K HN 0.433 nan 8.250 nan 0.000 0.447 142 D N 1.223 121.627 120.400 0.007 0.000 2.178 142 D HA -0.148 4.503 4.640 0.018 0.000 0.201 142 D C 1.997 178.302 176.300 0.008 0.000 0.980 142 D CA 1.959 55.965 54.000 0.010 0.000 0.842 142 D CB 0.191 41.003 40.800 0.020 0.000 0.948 142 D HN 0.206 nan 8.370 nan 0.000 0.472 143 K N 0.304 120.709 120.400 0.009 0.000 2.209 143 K HA -0.156 4.175 4.320 0.018 0.000 0.204 143 K C 2.043 178.645 176.600 0.003 0.000 1.048 143 K CA 1.597 57.888 56.287 0.008 0.000 0.940 143 K CB -0.941 31.564 32.500 0.008 0.000 0.729 143 K HN 0.436 nan 8.250 nan 0.000 0.451 144 Q N -0.541 119.259 119.800 -0.001 0.000 2.436 144 Q HA 0.171 4.521 4.340 0.018 0.000 0.209 144 Q C 0.047 176.042 176.000 -0.008 0.000 0.965 144 Q CA 0.018 55.818 55.803 -0.005 0.000 0.910 144 Q CB -0.108 28.625 28.738 -0.009 0.000 0.980 144 Q HN 0.505 nan 8.270 nan 0.000 0.491 145 L N 2.486 123.705 121.223 -0.007 0.000 2.283 145 L HA 0.141 4.492 4.340 0.018 0.000 0.287 145 L C 0.654 177.523 176.870 -0.002 0.000 1.073 145 L CA -0.591 54.245 54.840 -0.008 0.000 0.822 145 L CB 0.600 42.654 42.059 -0.008 0.000 1.186 145 L HN 0.099 nan 8.230 nan 0.000 0.436 146 T N -0.640 113.912 114.554 -0.003 0.000 2.816 146 T HA 0.232 4.593 4.350 0.018 0.000 0.282 146 T C 1.509 176.213 174.700 0.007 0.000 0.993 146 T CA -0.877 61.225 62.100 0.003 0.000 0.994 146 T CB 1.440 70.309 68.868 0.002 0.000 1.025 146 T HN 0.253 nan 8.240 nan 0.000 0.529 147 I N 0.839 121.418 120.570 0.015 0.000 2.286 147 I HA -0.119 4.062 4.170 0.018 0.000 0.248 147 I C 1.995 178.125 176.117 0.022 0.000 1.115 147 I CA 1.395 62.710 61.300 0.025 0.000 1.392 147 I CB -1.252 36.768 38.000 0.034 0.000 1.065 147 I HN 0.679 nan 8.210 nan 0.000 0.418 148 D N 0.796 121.206 120.400 0.017 0.000 2.178 148 D HA -0.161 4.490 4.640 0.018 0.000 0.202 148 D C 1.750 178.053 176.300 0.005 0.000 0.974 148 D CA 0.965 54.973 54.000 0.014 0.000 0.841 148 D CB -0.201 40.605 40.800 0.011 0.000 0.953 148 D HN 0.301 nan 8.370 nan 0.000 0.478 149 D N 0.583 120.981 120.400 -0.003 0.000 2.123 149 D HA -0.110 4.541 4.640 0.018 0.000 0.196 149 D C 2.154 178.446 176.300 -0.014 0.000 0.992 149 D CA 0.732 54.723 54.000 -0.016 0.000 0.833 149 D CB -0.083 40.705 40.800 -0.021 0.000 0.954 149 D HN 0.251 nan 8.370 nan 0.000 0.455 150 R N 0.137 120.635 120.500 -0.003 0.000 2.075 150 R HA 0.011 4.361 4.340 0.018 0.000 0.232 150 R C 2.602 178.905 176.300 0.005 0.000 1.126 150 R CA 0.567 56.667 56.100 -0.000 0.000 0.963 150 R CB -0.226 30.080 30.300 0.010 0.000 0.858 150 R HN 0.237 nan 8.270 nan 0.000 0.435 151 I N 1.162 121.741 120.570 0.015 0.000 2.179 151 I HA -0.286 3.895 4.170 0.018 0.000 0.242 151 I C 2.150 178.280 176.117 0.022 0.000 1.088 151 I CA 1.484 62.797 61.300 0.021 0.000 1.357 151 I CB -0.189 37.830 38.000 0.030 0.000 1.051 151 I HN 0.115 nan 8.210 nan 0.000 0.409 152 K N 0.190 120.600 120.400 0.018 0.000 2.063 152 K HA -0.209 4.122 4.320 0.018 0.000 0.208 152 K C 2.048 178.676 176.600 0.046 0.000 1.048 152 K CA 1.268 57.570 56.287 0.026 0.000 0.928 152 K CB -0.256 32.245 32.500 0.001 0.000 0.713 152 K HN 0.118 nan 8.250 nan 0.000 0.442 153 L N 1.414 122.645 121.223 0.014 0.000 2.093 153 L HA -0.076 4.275 4.340 0.018 0.000 0.208 153 L C 1.845 178.764 176.870 0.080 0.000 1.085 153 L CA 1.341 56.199 54.840 0.029 0.000 0.755 153 L CB -0.230 41.814 42.059 -0.026 0.000 0.904 153 L HN 0.143 nan 8.230 nan 0.000 0.435 154 I N -0.233 120.358 120.570 0.034 0.000 2.127 154 I HA -0.354 3.827 4.170 0.018 0.000 0.241 154 I C 2.014 178.147 176.117 0.026 0.000 1.075 154 I CA 1.464 62.770 61.300 0.011 0.000 1.334 154 I CB -0.475 37.515 38.000 -0.018 0.000 1.040 154 I HN 0.349 nan 8.210 nan 0.000 0.405 155 N N 0.336 119.063 118.700 0.044 0.000 2.270 155 N HA -0.162 4.589 4.740 0.018 0.000 0.181 155 N C 1.733 177.277 175.510 0.058 0.000 1.016 155 N CA 1.046 54.116 53.050 0.034 0.000 0.870 155 N CB -0.407 38.100 38.487 0.034 0.000 0.979 155 N HN 0.281 nan 8.380 nan 0.000 0.431 156 F N 2.258 122.184 119.950 -0.040 0.000 2.134 156 F HA -0.171 4.366 4.527 0.017 0.000 0.299 156 F C 1.684 177.453 175.800 -0.052 0.000 1.097 156 F CA 1.452 59.428 58.000 -0.041 0.000 1.264 156 F CB -0.032 38.944 39.000 -0.039 0.000 1.001 156 F HN -0.087 nan 8.300 nan 0.000 0.479 157 D N 0.453 120.909 120.400 0.094 0.000 2.117 157 D HA -0.146 4.505 4.640 0.018 0.000 0.198 157 D C 2.467 178.693 176.300 -0.123 0.000 0.982 157 D CA 1.359 55.342 54.000 -0.029 0.000 0.828 157 D CB -0.529 40.277 40.800 0.010 0.000 0.967 157 D HN 0.326 nan 8.370 nan 0.000 0.464 158 L N 0.868 122.033 121.223 -0.097 0.000 2.046 158 L HA -0.177 4.174 4.340 0.018 0.000 0.208 158 L C 1.910 178.695 176.870 -0.142 0.000 1.077 158 L CA 1.066 55.837 54.840 -0.115 0.000 0.747 158 L CB -0.371 41.635 42.059 -0.087 0.000 0.896 158 L HN -0.065 nan 8.230 nan 0.000 0.432 159 D N 0.412 120.712 120.400 -0.166 0.000 2.149 159 D HA -0.177 4.474 4.640 0.018 0.000 0.198 159 D C 2.140 178.299 176.300 -0.236 0.000 0.990 159 D CA 1.550 55.433 54.000 -0.194 0.000 0.839 159 D CB -0.026 40.638 40.800 -0.227 0.000 0.948 159 D HN 0.339 nan 8.370 nan 0.000 0.460 160 A N -0.555 122.078 122.820 -0.312 0.000 2.119 160 A HA 0.343 4.674 4.320 0.018 0.000 0.216 160 A C 1.803 179.285 177.584 -0.170 0.000 1.152 160 A CA 1.487 53.355 52.037 -0.281 0.000 0.708 160 A CB 0.007 18.796 19.000 -0.352 0.000 0.805 160 A HN 0.313 nan 8.150 nan 0.000 0.460 161 G N -2.595 106.113 108.800 -0.152 0.000 2.183 161 G HA2 0.231 4.202 3.960 0.018 0.000 0.168 161 G HA3 0.231 4.202 3.960 0.018 0.000 0.168 161 G C 0.327 175.152 174.900 -0.125 0.000 1.008 161 G CA 0.018 45.045 45.100 -0.121 0.000 0.677 161 G HN 1.419 nan 8.290 nan 0.000 0.498 162 A N 0.374 123.111 122.820 -0.138 0.000 2.531 162 A HA 0.485 4.816 4.320 0.018 0.000 0.236 162 A C 1.227 178.699 177.584 -0.186 0.000 1.062 162 A CA 1.017 52.968 52.037 -0.144 0.000 0.760 162 A CB 0.274 19.196 19.000 -0.129 0.000 0.995 162 A HN 0.251 nan 8.150 nan 0.000 0.501 163 D N -0.037 120.231 120.400 -0.220 0.000 2.183 163 D HA 0.053 4.704 4.640 0.018 0.000 0.205 163 D C -0.448 175.443 176.300 -0.681 0.000 0.962 163 D CA 1.755 55.512 54.000 -0.404 0.000 0.849 163 D CB 0.092 40.690 40.800 -0.337 0.000 0.978 163 D HN 0.643 nan 8.370 nan 0.000 0.488 164 Y N -0.926 119.305 120.300 -0.116 0.000 2.597 164 Y HA 0.384 4.945 4.550 0.018 0.000 0.340 164 Y C -0.459 175.360 175.900 -0.135 0.000 1.097 164 Y CA -1.063 56.973 58.100 -0.106 0.000 1.037 164 Y CB 2.015 40.432 38.460 -0.072 0.000 1.305 164 Y HN -0.424 nan 8.280 nan 0.000 0.463 165 V N 3.584 123.519 119.914 0.035 0.000 2.487 165 V HA 0.462 4.593 4.120 0.018 0.000 0.298 165 V C -0.430 175.607 176.094 -0.096 0.000 1.028 165 V CA -0.810 61.460 62.300 -0.050 0.000 0.860 165 V CB 1.593 33.373 31.823 -0.072 0.000 0.991 165 V HN 0.548 nan 8.190 nan 0.000 0.427 166 I N 5.349 125.870 120.570 -0.082 0.000 2.353 166 I HA 0.378 4.559 4.170 0.018 0.000 0.293 166 I C -0.475 175.590 176.117 -0.087 0.000 0.992 166 I CA -0.526 60.723 61.300 -0.086 0.000 1.268 166 I CB 1.412 39.407 38.000 -0.008 0.000 1.387 166 I HN 0.341 nan 8.210 nan 0.000 0.478 167 I N 5.727 126.220 120.570 -0.129 0.000 2.312 167 I HA 0.185 4.365 4.170 0.018 0.000 0.291 167 I C 0.484 176.625 176.117 0.041 0.000 1.031 167 I CA -0.249 61.018 61.300 -0.055 0.000 1.293 167 I CB 0.569 38.534 38.000 -0.058 0.000 1.403 167 I HN 0.672 nan 8.210 nan 0.000 0.484 168 E N 4.164 124.397 120.200 0.055 0.000 2.360 168 E HA 0.390 4.751 4.350 0.018 0.000 0.269 168 E C 0.766 177.455 176.600 0.148 0.000 1.022 168 E CA -0.005 56.457 56.400 0.104 0.000 0.887 168 E CB 0.903 30.653 29.700 0.083 0.000 0.990 168 E HN 0.841 nan 8.360 nan 0.000 0.426 169 G N 4.136 113.084 108.800 0.246 0.000 3.581 169 G HA2 0.120 4.091 3.960 0.018 0.000 0.248 169 G HA3 0.120 4.091 3.960 0.018 0.000 0.248 169 G C -0.357 174.719 174.900 0.293 0.000 1.037 169 G CA -0.183 45.149 45.100 0.387 0.000 0.902 169 G HN 0.628 nan 8.290 nan 0.000 0.512 170 R N -0.694 119.930 120.500 0.206 0.000 3.752 170 R HA -0.198 4.152 4.340 0.018 0.000 0.536 170 R C 0.751 177.145 176.300 0.157 0.000 0.241 170 R CA 0.810 57.000 56.100 0.151 0.000 1.666 170 R CB -0.738 29.617 30.300 0.091 0.000 1.026 170 R HN 0.360 nan 8.270 nan 0.000 0.556 171 E N 0.811 121.089 120.200 0.130 0.000 2.204 171 E HA -0.169 4.192 4.350 0.018 0.000 0.195 171 E C 1.662 178.310 176.600 0.079 0.000 0.990 171 E CA 1.689 58.171 56.400 0.136 0.000 0.821 171 E CB 0.068 29.864 29.700 0.160 0.000 0.750 171 E HN 0.578 nan 8.360 nan 0.000 0.477 172 S N -0.754 114.975 115.700 0.049 0.000 2.406 172 S HA 0.022 4.503 4.470 0.018 0.000 0.228 172 S C 1.733 176.326 174.600 -0.012 0.000 1.020 172 S CA 0.726 58.936 58.200 0.017 0.000 0.965 172 S CB -0.242 62.965 63.200 0.011 0.000 0.798 172 S HN 0.461 nan 8.310 nan 0.000 0.488 173 G N 1.313 110.129 108.800 0.027 0.000 2.221 173 G HA2 -0.258 3.712 3.960 0.018 0.000 0.265 173 G HA3 -0.258 3.712 3.960 0.018 0.000 0.265 173 G C -0.256 174.614 174.900 -0.050 0.000 1.041 173 G CA 0.461 45.517 45.100 -0.073 0.000 0.807 173 G HN 0.657 nan 8.290 nan 0.000 0.502 174 K N -0.805 119.641 120.400 0.077 0.000 2.426 174 K HA 0.584 4.915 4.320 0.018 0.000 0.254 174 K C 1.028 177.703 176.600 0.125 0.000 0.936 174 K CA -0.459 55.878 56.287 0.083 0.000 0.801 174 K CB 1.863 34.380 32.500 0.029 0.000 1.139 174 K HN 1.175 nan 8.250 nan 0.000 0.424 175 G N 2.108 110.994 108.800 0.144 0.000 2.153 175 G HA2 -0.296 3.675 3.960 0.018 0.000 0.252 175 G HA3 -0.296 3.675 3.960 0.018 0.000 0.252 175 G C -0.271 174.691 174.900 0.103 0.000 0.994 175 G CA 0.925 46.087 45.100 0.103 0.000 0.698 175 G HN 0.480 nan 8.290 nan 0.000 0.521 176 K N -0.726 119.764 120.400 0.149 0.000 2.525 176 K HA 0.679 5.010 4.320 0.018 0.000 0.254 176 K C 1.122 177.780 176.600 0.096 0.000 0.934 176 K CA 0.917 57.274 56.287 0.116 0.000 0.802 176 K CB 1.256 33.828 32.500 0.121 0.000 1.295 176 K HN 1.759 nan 8.250 nan 0.000 0.433 177 G N 2.761 111.581 108.800 0.034 0.000 2.565 177 G HA2 -0.339 3.632 3.960 0.018 0.000 0.295 177 G HA3 -0.339 3.632 3.960 0.018 0.000 0.295 177 G C 0.531 175.372 174.900 -0.097 0.000 1.165 177 G CA 0.247 45.331 45.100 -0.027 0.000 0.977 177 G HN 0.638 nan 8.290 nan 0.000 0.546 178 L N 0.610 121.661 121.223 -0.286 0.000 2.599 178 L HA 0.345 4.696 4.340 0.018 0.000 0.230 178 L C 0.382 177.042 176.870 -0.351 0.000 1.141 178 L CA 0.114 54.754 54.840 -0.332 0.000 0.877 178 L CB -0.251 41.593 42.059 -0.357 0.000 1.009 178 L HN 0.193 nan 8.230 nan 0.000 0.447 179 F N 0.111 120.114 119.950 0.088 0.000 2.443 179 F HA 0.298 4.835 4.527 0.018 0.000 0.335 179 F C 0.604 176.425 175.800 0.035 0.000 1.104 179 F CA -2.301 55.730 58.000 0.052 0.000 1.013 179 F CB 0.625 39.663 39.000 0.063 0.000 1.136 179 F HN -0.069 nan 8.300 nan 0.000 0.470 180 D N 1.121 121.646 120.400 0.208 0.000 2.414 180 D HA 0.256 4.907 4.640 0.018 0.000 0.259 180 D C 1.241 177.602 176.300 0.103 0.000 1.269 180 D CA -0.127 53.941 54.000 0.115 0.000 1.028 180 D CB 0.287 41.130 40.800 0.071 0.000 1.093 180 D HN 0.504 nan 8.370 nan 0.000 0.545 181 K N -0.259 120.179 120.400 0.063 0.000 2.152 181 K HA -0.178 4.153 4.320 0.018 0.000 0.206 181 K C 1.838 178.457 176.600 0.031 0.000 1.048 181 K CA 1.926 58.240 56.287 0.045 0.000 0.933 181 K CB -1.075 31.442 32.500 0.029 0.000 0.721 181 K HN 0.702 nan 8.250 nan 0.000 0.447 182 E N -1.446 118.770 120.200 0.026 0.000 2.479 182 E HA 0.239 4.600 4.350 0.018 0.000 0.193 182 E C 0.925 177.519 176.600 -0.010 0.000 1.049 182 E CA 0.131 56.535 56.400 0.006 0.000 0.870 182 E CB 0.240 29.941 29.700 0.001 0.000 0.944 182 E HN 0.657 nan 8.360 nan 0.000 0.492 183 G N 2.536 111.342 108.800 0.009 0.000 2.143 183 G HA2 -0.332 3.639 3.960 0.018 0.000 0.249 183 G HA3 -0.332 3.639 3.960 0.018 0.000 0.249 183 G C 0.227 175.103 174.900 -0.040 0.000 0.981 183 G CA 0.312 45.377 45.100 -0.059 0.000 0.665 183 G HN 0.213 nan 8.290 nan 0.000 0.528 184 K N 0.621 121.049 120.400 0.047 0.000 2.249 184 K HA 0.528 4.859 4.320 0.018 0.000 0.280 184 K C 0.837 177.538 176.600 0.168 0.000 1.033 184 K CA -0.650 55.670 56.287 0.055 0.000 0.946 184 K CB 0.902 33.414 32.500 0.019 0.000 1.005 184 K HN 0.001 nan 8.250 nan 0.000 0.469 185 V N 4.764 124.760 119.914 0.137 0.000 2.655 185 V HA -0.023 4.107 4.120 0.018 0.000 0.300 185 V C 0.239 176.339 176.094 0.011 0.000 1.044 185 V CA 0.248 62.607 62.300 0.098 0.000 1.095 185 V CB 0.634 32.382 31.823 -0.125 0.000 0.952 185 V HN 0.708 nan 8.190 nan 0.000 0.485 186 K N 4.305 124.703 120.400 -0.003 0.000 2.220 186 K HA 0.295 4.626 4.320 0.018 0.000 0.283 186 K C 1.312 177.895 176.600 -0.028 0.000 1.098 186 K CA 0.428 56.709 56.287 -0.010 0.000 0.928 186 K CB 0.728 33.227 32.500 -0.002 0.000 1.214 186 K HN 0.866 nan 8.250 nan 0.000 0.442 187 E N 2.960 123.137 120.200 -0.039 0.000 2.110 187 E HA -0.236 4.125 4.350 0.018 0.000 0.193 187 E C 1.331 177.912 176.600 -0.031 0.000 0.988 187 E CA 1.908 58.275 56.400 -0.056 0.000 0.804 187 E CB -0.593 29.069 29.700 -0.063 0.000 0.745 187 E HN 0.569 nan 8.360 nan 0.000 0.458 188 N N 0.434 119.125 118.700 -0.015 0.000 2.106 188 N HA -0.071 4.680 4.740 0.018 0.000 0.188 188 N C 1.872 177.392 175.510 0.016 0.000 1.029 188 N CA 1.409 54.458 53.050 -0.002 0.000 0.848 188 N CB -0.193 38.294 38.487 0.001 0.000 1.007 188 N HN 0.601 nan 8.380 nan 0.000 0.423 189 E N 0.004 120.216 120.200 0.019 0.000 2.097 189 E HA -0.185 4.175 4.350 0.018 0.000 0.196 189 E C 1.666 178.310 176.600 0.073 0.000 1.000 189 E CA 0.754 57.177 56.400 0.038 0.000 0.804 189 E CB -0.172 29.544 29.700 0.027 0.000 0.740 189 E HN 0.172 nan 8.360 nan 0.000 0.454 190 L N 1.493 122.758 121.223 0.071 0.000 2.141 190 L HA -0.143 4.207 4.340 0.018 0.000 0.209 190 L C 1.431 178.391 176.870 0.150 0.000 1.094 190 L CA 1.756 56.679 54.840 0.138 0.000 0.763 190 L CB -0.228 41.874 42.059 0.073 0.000 0.908 190 L HN -0.043 nan 8.230 nan 0.000 0.437 191 D N -0.903 119.535 120.400 0.064 0.000 2.144 191 D HA -0.134 4.517 4.640 0.018 0.000 0.200 191 D C 2.298 178.654 176.300 0.092 0.000 0.978 191 D CA 1.472 55.504 54.000 0.054 0.000 0.833 191 D CB -0.157 40.650 40.800 0.012 0.000 0.961 191 D HN 0.265 nan 8.370 nan 0.000 0.470 192 V N 1.248 121.213 119.914 0.085 0.000 2.626 192 V HA -0.159 3.972 4.120 0.018 0.000 0.252 192 V C 2.468 178.629 176.094 0.111 0.000 1.067 192 V CA 0.809 63.157 62.300 0.081 0.000 1.081 192 V CB -0.165 31.694 31.823 0.060 0.000 0.686 192 V HN 0.235 nan 8.190 nan 0.000 0.468 193 L N 0.202 121.521 121.223 0.160 0.000 2.072 193 L HA -0.066 4.285 4.340 0.018 0.000 0.205 193 L C 2.770 179.780 176.870 0.233 0.000 1.079 193 L CA 2.188 57.147 54.840 0.198 0.000 0.752 193 L CB -1.530 40.698 42.059 0.283 0.000 0.906 193 L HN 0.394 nan 8.230 nan 0.000 0.436 194 A N 0.932 123.943 122.820 0.318 0.000 1.978 194 A HA -0.219 4.112 4.320 0.018 0.000 0.220 194 A C 2.098 179.811 177.584 0.214 0.000 1.170 194 A CA 1.974 54.235 52.037 0.374 0.000 0.636 194 A CB -0.389 18.829 19.000 0.364 0.000 0.810 194 A HN 0.606 nan 8.150 nan 0.000 0.448 195 K N -2.316 118.173 120.400 0.147 0.000 2.374 195 K HA 0.195 4.526 4.320 0.018 0.000 0.196 195 K C 0.447 177.096 176.600 0.081 0.000 1.023 195 K CA 0.422 56.769 56.287 0.101 0.000 1.103 195 K CB 0.152 32.697 32.500 0.075 0.000 0.848 195 K HN 0.270 nan 8.250 nan 0.000 0.528 196 N N 1.116 119.867 118.700 0.086 0.000 2.239 196 N HA 0.052 4.803 4.740 0.018 0.000 0.208 196 N C -0.060 175.482 175.510 0.053 0.000 1.200 196 N CA 0.413 53.501 53.050 0.063 0.000 0.895 196 N CB 1.640 40.162 38.487 0.058 0.000 1.085 196 N HN 0.177 nan 8.380 nan 0.000 0.500 197 V N -1.661 118.290 119.914 0.061 0.000 3.102 197 V HA 0.490 4.621 4.120 0.018 0.000 0.312 197 V C -0.760 175.353 176.094 0.033 0.000 1.135 197 V CA -1.041 61.280 62.300 0.035 0.000 1.022 197 V CB 2.368 34.201 31.823 0.017 0.000 1.056 197 V HN -0.212 nan 8.190 nan 0.000 0.436 198 D N 1.334 121.740 120.400 0.010 0.000 2.359 198 D HA 0.232 4.883 4.640 0.018 0.000 0.250 198 D C 0.892 177.183 176.300 -0.015 0.000 1.264 198 D CA -0.051 53.953 54.000 0.006 0.000 0.911 198 D CB 0.796 41.593 40.800 -0.006 0.000 1.056 198 D HN 0.488 nan 8.370 nan 0.000 0.499 199 I N 3.493 124.058 120.570 -0.008 0.000 2.454 199 I HA -0.220 3.961 4.170 0.018 0.000 0.254 199 I C 1.980 178.061 176.117 -0.060 0.000 1.156 199 I CA 0.582 61.840 61.300 -0.069 0.000 1.433 199 I CB -0.483 37.459 38.000 -0.096 0.000 1.082 199 I HN 0.411 nan 8.210 nan 0.000 0.432 200 N N 0.686 119.385 118.700 -0.001 0.000 2.443 200 N HA -0.138 4.613 4.740 0.018 0.000 0.184 200 N C 1.429 176.990 175.510 0.085 0.000 1.037 200 N CA 0.812 53.886 53.050 0.040 0.000 0.896 200 N CB -0.088 38.431 38.487 0.052 0.000 0.959 200 N HN 0.382 nan 8.380 nan 0.000 0.442 201 K N 0.369 120.788 120.400 0.031 0.000 2.367 201 K HA 0.192 4.523 4.320 0.018 0.000 0.194 201 K C 0.096 176.727 176.600 0.051 0.000 1.027 201 K CA 0.030 56.344 56.287 0.044 0.000 1.075 201 K CB 0.889 33.359 32.500 -0.049 0.000 0.845 201 K HN -0.043 nan 8.250 nan 0.000 0.529 202 V N 2.214 122.075 119.914 -0.088 0.000 2.547 202 V HA 0.422 4.553 4.120 0.018 0.000 0.299 202 V C 0.034 175.889 176.094 -0.398 0.000 1.040 202 V CA -0.797 61.322 62.300 -0.303 0.000 0.913 202 V CB 2.011 33.513 31.823 -0.535 0.000 0.992 202 V HN -0.005 nan 8.190 nan 0.000 0.449 203 I N 3.993 124.309 120.570 -0.423 0.000 2.418 203 I HA 0.439 4.620 4.170 0.018 0.000 0.287 203 I C -1.116 174.742 176.117 -0.431 0.000 1.008 203 I CA -0.241 60.857 61.300 -0.337 0.000 1.104 203 I CB 1.615 39.525 38.000 -0.148 0.000 1.264 203 I HN 0.416 nan 8.210 nan 0.000 0.438 204 F N 4.133 123.932 119.950 -0.252 0.000 2.411 204 F HA 0.295 4.833 4.527 0.018 0.000 0.355 204 F C 0.921 176.642 175.800 -0.132 0.000 1.117 204 F CA -0.585 57.219 58.000 -0.326 0.000 1.139 204 F CB 0.688 39.120 39.000 -0.946 0.000 1.120 204 F HN 0.408 nan 8.300 nan 0.000 0.493 205 E N 2.407 122.724 120.200 0.195 0.000 2.415 205 E HA 0.368 4.729 4.350 0.018 0.000 0.263 205 E C -0.253 176.622 176.600 0.459 0.000 0.995 205 E CA -0.045 56.520 56.400 0.276 0.000 0.915 205 E CB 0.724 30.591 29.700 0.279 0.000 0.951 205 E HN 0.679 nan 8.360 nan 0.000 0.449 206 A N 5.504 128.541 122.820 0.363 0.000 3.422 206 A HA 0.230 4.561 4.320 0.018 0.000 0.271 206 A C -2.022 175.674 177.584 0.188 0.000 1.104 206 A CA -0.868 51.407 52.037 0.397 0.000 0.899 206 A CB 0.451 19.753 19.000 0.502 0.000 1.309 206 A HN 0.406 nan 8.150 nan 0.000 0.580 207 P HA -0.145 nan 4.420 nan 0.000 0.220 207 P C 0.286 177.597 177.300 0.018 0.000 1.148 207 P CA 1.091 64.236 63.100 0.074 0.000 0.803 207 P CB 0.239 31.981 31.700 0.070 0.000 0.782 208 Q N -0.042 119.730 119.800 -0.046 0.000 2.243 208 Q HA 0.149 4.500 4.340 0.018 0.000 0.252 208 Q C 1.469 177.452 176.000 -0.027 0.000 0.909 208 Q CA -0.565 55.200 55.803 -0.064 0.000 0.922 208 Q CB 1.506 30.160 28.738 -0.141 0.000 1.215 208 Q HN -0.062 nan 8.270 nan 0.000 0.427 209 K N 1.453 121.841 120.400 -0.019 0.000 2.113 209 K HA -0.212 4.119 4.320 0.018 0.000 0.208 209 K C 1.772 178.365 176.600 -0.012 0.000 1.047 209 K CA 2.170 58.454 56.287 -0.005 0.000 0.928 209 K CB -0.100 32.392 32.500 -0.014 0.000 0.716 209 K HN 0.759 nan 8.250 nan 0.000 0.446 210 S N 0.345 116.020 115.700 -0.041 0.000 2.399 210 S HA -0.182 4.299 4.470 0.018 0.000 0.231 210 S C 1.923 176.484 174.600 -0.065 0.000 1.022 210 S CA 1.042 59.209 58.200 -0.054 0.000 0.983 210 S CB -0.229 62.929 63.200 -0.071 0.000 0.803 210 S HN 0.408 nan 8.310 nan 0.000 0.480 211 Q N 1.052 120.810 119.800 -0.070 0.000 2.083 211 Q HA -0.054 4.297 4.340 0.018 0.000 0.198 211 Q C 2.557 178.629 176.000 0.120 0.000 0.969 211 Q CA 1.445 57.222 55.803 -0.043 0.000 0.838 211 Q CB -0.289 28.403 28.738 -0.077 0.000 0.900 211 Q HN 0.687 nan 8.270 nan 0.000 0.436 212 Q N -0.008 119.896 119.800 0.173 0.000 2.096 212 Q HA -0.156 4.195 4.340 0.018 0.000 0.204 212 Q C 2.206 178.298 176.000 0.154 0.000 0.982 212 Q CA 1.550 57.490 55.803 0.228 0.000 0.850 212 Q CB -0.123 28.701 28.738 0.143 0.000 0.901 212 Q HN 0.184 nan 8.270 nan 0.000 0.422 213 V N 0.862 120.812 119.914 0.060 0.000 2.295 213 V HA -0.289 3.842 4.120 0.018 0.000 0.246 213 V C 2.246 178.337 176.094 -0.005 0.000 1.049 213 V CA 1.826 64.139 62.300 0.022 0.000 1.024 213 V CB -0.991 30.828 31.823 -0.008 0.000 0.648 213 V HN 0.437 nan 8.190 nan 0.000 0.447 214 A N -0.466 122.312 122.820 -0.070 0.000 1.902 214 A HA -0.190 4.141 4.320 0.018 0.000 0.217 214 A C 2.019 179.504 177.584 -0.165 0.000 1.181 214 A CA 1.886 53.821 52.037 -0.171 0.000 0.623 214 A CB -0.703 18.125 19.000 -0.286 0.000 0.818 214 A HN 0.463 nan 8.150 nan 0.000 0.443 215 F N -0.159 119.810 119.950 0.032 0.000 2.186 215 F HA -0.040 4.498 4.527 0.018 0.000 0.299 215 F C 2.132 177.996 175.800 0.107 0.000 1.090 215 F CA 0.916 58.957 58.000 0.068 0.000 1.307 215 F CB -0.474 38.569 39.000 0.072 0.000 1.019 215 F HN 0.110 nan 8.300 nan 0.000 0.489 216 I N -0.458 120.261 120.570 0.249 0.000 2.252 216 I HA -0.293 3.888 4.170 0.018 0.000 0.245 216 I C 2.202 178.370 176.117 0.084 0.000 1.102 216 I CA 1.194 62.592 61.300 0.164 0.000 1.385 216 I CB -0.456 37.605 38.000 0.103 0.000 1.064 216 I HN 0.091 nan 8.210 nan 0.000 0.414 217 L N 0.428 121.666 121.223 0.024 0.000 2.201 217 L HA -0.183 4.167 4.340 0.018 0.000 0.212 217 L C 2.507 179.335 176.870 -0.070 0.000 1.105 217 L CA 1.153 55.977 54.840 -0.026 0.000 0.775 217 L CB -0.439 41.591 42.059 -0.048 0.000 0.913 217 L HN 0.231 nan 8.230 nan 0.000 0.440 218 K N 0.257 120.582 120.400 -0.125 0.000 2.067 218 K HA -0.058 4.273 4.320 0.018 0.000 0.203 218 K C 1.718 178.096 176.600 -0.370 0.000 1.048 218 K CA 1.363 57.449 56.287 -0.335 0.000 0.954 218 K CB -0.019 32.119 32.500 -0.602 0.000 0.737 218 K HN 0.088 nan 8.250 nan 0.000 0.444 219 F N 0.100 120.088 119.950 0.062 0.000 2.717 219 F HA 0.332 4.870 4.527 0.018 0.000 0.295 219 F C 0.899 176.748 175.800 0.081 0.000 1.117 219 F CA 0.275 58.324 58.000 0.082 0.000 1.361 219 F CB 1.329 40.396 39.000 0.112 0.000 1.112 219 F HN 0.313 nan 8.300 nan 0.000 0.594 220 G N 0.048 108.979 108.800 0.219 0.000 2.603 220 G HA2 -0.200 3.771 3.960 0.018 0.000 0.686 220 G HA3 -0.200 3.771 3.960 0.018 0.000 0.686 220 G C 0.412 175.420 174.900 0.180 0.000 1.286 220 G CA -0.360 44.836 45.100 0.160 0.000 0.871 220 G HN -0.056 nan 8.290 nan 0.000 0.568 221 S N -0.255 115.537 115.700 0.154 0.000 2.555 221 S HA 0.069 4.550 4.470 0.018 0.000 0.230 221 S C 2.216 176.972 174.600 0.261 0.000 0.978 221 S CA 1.298 59.613 58.200 0.192 0.000 0.934 221 S CB -0.051 63.237 63.200 0.147 0.000 0.766 221 S HN 0.868 nan 8.310 nan 0.000 0.533 222 S N 0.836 116.667 115.700 0.219 0.000 2.603 222 S HA 0.127 4.608 4.470 0.018 0.000 0.220 222 S C 0.644 175.330 174.600 0.142 0.000 0.967 222 S CA -0.146 58.156 58.200 0.170 0.000 0.920 222 S CB -0.039 63.249 63.200 0.147 0.000 0.773 222 S HN 0.376 nan 8.310 nan 0.000 0.529 223 V N 3.629 123.646 119.914 0.172 0.000 2.740 223 V HA 0.127 4.258 4.120 0.018 0.000 0.303 223 V C -0.481 175.675 176.094 0.102 0.000 1.054 223 V CA -0.395 61.993 62.300 0.147 0.000 1.106 223 V CB 0.486 32.441 31.823 0.220 0.000 0.957 223 V HN 0.306 nan 8.190 nan 0.000 0.486 224 N N 6.897 125.634 118.700 0.062 0.000 2.434 224 N HA 0.505 5.256 4.740 0.018 0.000 0.272 224 N C -0.883 174.642 175.510 0.025 0.000 1.040 224 N CA -0.109 52.945 53.050 0.007 0.000 0.956 224 N CB 1.440 39.884 38.487 -0.070 0.000 1.108 224 N HN 0.569 nan 8.380 nan 0.000 0.481 225 L N 0.935 122.175 121.223 0.027 0.000 2.388 225 L HA 0.840 5.190 4.340 0.018 0.000 0.264 225 L C -0.117 176.794 176.870 0.069 0.000 0.998 225 L CA -0.902 53.971 54.840 0.056 0.000 0.817 225 L CB 1.980 44.097 42.059 0.097 0.000 1.338 225 L HN 0.473 nan 8.230 nan 0.000 0.414 226 A N 0.928 123.809 122.820 0.102 0.000 2.486 226 A HA 0.683 5.014 4.320 0.018 0.000 0.289 226 A C -0.068 177.611 177.584 0.158 0.000 1.176 226 A CA -0.524 51.590 52.037 0.129 0.000 0.757 226 A CB 1.190 20.271 19.000 0.135 0.000 1.337 226 A HN 0.756 nan 8.150 nan 0.000 0.423 227 N N -0.939 117.858 118.700 0.162 0.000 2.708 227 N HA -0.125 4.626 4.740 0.018 0.000 0.249 227 N C -0.303 175.300 175.510 0.155 0.000 1.097 227 N CA 0.778 53.930 53.050 0.170 0.000 0.710 227 N CB -1.129 37.475 38.487 0.194 0.000 1.032 227 N HN 0.520 nan 8.380 nan 0.000 0.551 228 I N 0.565 121.222 120.570 0.144 0.000 2.517 228 I HA 0.172 4.353 4.170 0.018 0.000 0.285 228 I C 1.490 177.694 176.117 0.144 0.000 1.106 228 I CA -0.826 60.553 61.300 0.131 0.000 1.402 228 I CB -0.243 37.832 38.000 0.126 0.000 1.399 228 I HN 0.207 nan 8.210 nan 0.000 0.535 229 A N 6.674 129.561 122.820 0.111 0.000 2.531 229 A HA 0.045 4.376 4.320 0.018 0.000 0.236 229 A C 1.199 178.842 177.584 0.099 0.000 1.062 229 A CA -0.141 51.958 52.037 0.103 0.000 0.760 229 A CB -0.249 18.753 19.000 0.003 0.000 0.995 229 A HN 0.722 nan 8.150 nan 0.000 0.501 230 F N 1.493 121.505 119.950 0.103 0.000 2.161 230 F HA -0.174 4.364 4.527 0.019 0.000 0.300 230 F C 1.421 177.381 175.800 0.267 0.000 1.089 230 F CA 1.415 59.506 58.000 0.152 0.000 1.282 230 F CB -0.393 38.538 39.000 -0.116 0.000 1.010 230 F HN 0.516 nan 8.300 nan 0.000 0.485 231 D N 0.020 119.874 120.400 -0.910 0.000 2.328 231 D HA -0.060 4.591 4.640 0.018 0.000 0.226 231 D C 0.810 176.991 176.300 -0.199 0.000 1.066 231 D CA 0.320 53.977 54.000 -0.573 0.000 0.861 231 D CB -0.686 39.612 40.800 -0.838 0.000 0.912 231 D HN 0.637 nan 8.370 nan 0.000 0.521 232 E N -0.119 120.021 120.200 -0.100 0.000 2.603 232 E HA 0.105 4.466 4.350 0.018 0.000 0.211 232 E C 1.398 178.011 176.600 0.021 0.000 0.995 232 E CA -0.116 56.265 56.400 -0.031 0.000 0.990 232 E CB 1.145 30.828 29.700 -0.028 0.000 1.036 232 E HN 0.031 nan 8.360 nan 0.000 0.475 233 V N 1.346 121.301 119.914 0.069 0.000 2.295 233 V HA -0.256 3.875 4.120 0.018 0.000 0.246 233 V C 2.117 178.214 176.094 0.006 0.000 1.049 233 V CA 1.266 63.615 62.300 0.082 0.000 1.024 233 V CB -0.235 31.677 31.823 0.147 0.000 0.648 233 V HN 0.372 nan 8.190 nan 0.000 0.447 234 I N 0.190 120.753 120.570 -0.011 0.000 2.179 234 I HA -0.195 3.986 4.170 0.018 0.000 0.242 234 I C 2.757 178.821 176.117 -0.089 0.000 1.088 234 I CA 2.021 63.275 61.300 -0.077 0.000 1.357 234 I CB -1.437 36.543 38.000 -0.033 0.000 1.051 234 I HN 0.405 nan 8.210 nan 0.000 0.409 235 S N 1.006 116.678 115.700 -0.048 0.000 2.365 235 S HA -0.217 4.264 4.470 0.018 0.000 0.225 235 S C 2.105 176.679 174.600 -0.044 0.000 1.039 235 S CA 1.563 59.737 58.200 -0.043 0.000 1.033 235 S CB -0.473 62.710 63.200 -0.028 0.000 0.887 235 S HN 0.334 nan 8.310 nan 0.000 0.447 236 L N 2.066 123.273 121.223 -0.026 0.000 2.042 236 L HA -0.041 4.310 4.340 0.018 0.000 0.210 236 L C 2.357 179.205 176.870 -0.037 0.000 1.076 236 L CA 2.699 57.536 54.840 -0.005 0.000 0.749 236 L CB -1.208 40.872 42.059 0.034 0.000 0.893 236 L HN 0.432 nan 8.230 nan 0.000 0.432 237 E N -0.686 119.448 120.200 -0.110 0.000 2.077 237 E HA -0.207 4.154 4.350 0.018 0.000 0.193 237 E C 2.136 178.646 176.600 -0.149 0.000 0.989 237 E CA 1.950 58.241 56.400 -0.181 0.000 0.800 237 E CB -0.477 28.874 29.700 -0.581 0.000 0.746 237 E HN 0.699 nan 8.360 nan 0.000 0.452 238 T N -1.138 113.332 114.554 -0.140 0.000 2.788 238 T HA -0.136 4.225 4.350 0.018 0.000 0.268 238 T C 2.036 176.672 174.700 -0.106 0.000 1.044 238 T CA 1.355 63.387 62.100 -0.113 0.000 1.139 238 T CB -0.506 68.312 68.868 -0.083 0.000 0.867 238 T HN 0.177 nan 8.240 nan 0.000 0.454 239 L N 0.267 121.444 121.223 -0.077 0.000 2.046 239 L HA 0.010 4.361 4.340 0.018 0.000 0.208 239 L C 3.294 180.103 176.870 -0.101 0.000 1.077 239 L CA 1.408 56.212 54.840 -0.061 0.000 0.747 239 L CB -0.447 41.601 42.059 -0.019 0.000 0.896 239 L HN 0.183 nan 8.230 nan 0.000 0.432 240 R N -0.282 120.154 120.500 -0.108 0.000 2.152 240 R HA -0.106 4.245 4.340 0.018 0.000 0.232 240 R C 2.059 178.065 176.300 -0.490 0.000 1.117 240 R CA 1.021 57.012 56.100 -0.181 0.000 0.981 240 R CB -0.153 30.142 30.300 -0.007 0.000 0.870 240 R HN 0.341 nan 8.270 nan 0.000 0.451 241 R N -0.598 119.640 120.500 -0.437 0.000 2.317 241 R HA 0.092 4.442 4.340 0.018 0.000 0.208 241 R C 0.666 176.751 176.300 -0.359 0.000 0.914 241 R CA 0.500 56.292 56.100 -0.513 0.000 1.060 241 R CB 0.815 30.908 30.300 -0.344 0.000 1.015 241 R HN 0.339 nan 8.270 nan 0.000 0.498 242 G N 1.310 109.951 108.800 -0.265 0.000 2.176 242 G HA2 -0.249 3.722 3.960 0.018 0.000 0.252 242 G HA3 -0.249 3.722 3.960 0.018 0.000 0.252 242 G C 0.333 175.115 174.900 -0.197 0.000 1.024 242 G CA -0.061 44.900 45.100 -0.232 0.000 0.755 242 G HN 0.316 nan 8.290 nan 0.000 0.507 243 L N -0.869 120.282 121.223 -0.120 0.000 2.857 243 L HA 0.401 4.751 4.340 0.018 0.000 0.249 243 L C 1.248 178.128 176.870 0.016 0.000 1.172 243 L CA -0.221 54.591 54.840 -0.048 0.000 0.980 243 L CB 0.408 42.411 42.059 -0.093 0.000 1.299 243 L HN 0.281 nan 8.230 nan 0.000 0.535 244 R N -1.151 119.366 120.500 0.028 0.000 2.803 244 R HA 0.422 4.773 4.340 0.018 0.000 0.276 244 R C 1.229 177.574 176.300 0.076 0.000 0.978 244 R CA -0.091 56.029 56.100 0.033 0.000 0.939 244 R CB 1.770 32.067 30.300 -0.006 0.000 1.179 244 R HN 0.009 nan 8.270 nan 0.000 0.472 245 G N 1.724 110.546 108.800 0.037 0.000 2.503 245 G HA2 -0.307 3.663 3.960 0.018 0.000 0.221 245 G HA3 -0.307 3.663 3.960 0.018 0.000 0.221 245 G C 0.612 175.535 174.900 0.038 0.000 1.131 245 G CA 1.173 46.283 45.100 0.017 0.000 0.756 245 G HN 0.774 nan 8.290 nan 0.000 0.572 246 D N -0.075 120.336 120.400 0.019 0.000 2.178 246 D HA -0.099 4.552 4.640 0.018 0.000 0.201 246 D C 2.347 178.660 176.300 0.020 0.000 0.980 246 D CA 1.720 55.726 54.000 0.009 0.000 0.842 246 D CB -0.103 40.694 40.800 -0.004 0.000 0.948 246 D HN 0.577 nan 8.370 nan 0.000 0.472 247 T N -2.565 112.009 114.554 0.032 0.000 3.091 247 T HA 0.113 4.474 4.350 0.018 0.000 0.277 247 T C 0.362 175.078 174.700 0.028 0.000 0.996 247 T CA -0.657 61.450 62.100 0.011 0.000 0.897 247 T CB -0.632 68.216 68.868 -0.032 0.000 1.109 247 T HN -0.084 nan 8.240 nan 0.000 0.534 248 F N 3.190 123.098 119.950 -0.069 0.000 2.593 248 F HA 0.380 4.918 4.527 0.018 0.000 0.393 248 F C 1.551 177.314 175.800 -0.062 0.000 1.037 248 F CA 1.433 59.391 58.000 -0.070 0.000 1.195 248 F CB -0.105 38.858 39.000 -0.062 0.000 1.034 248 F HN 0.462 nan 8.300 nan 0.000 0.552 249 G N 4.544 113.186 108.800 -0.263 0.000 2.168 249 G HA2 -0.375 3.596 3.960 0.018 0.000 0.263 249 G HA3 -0.375 3.596 3.960 0.018 0.000 0.263 249 G C 0.853 175.716 174.900 -0.062 0.000 0.977 249 G CA 0.641 45.663 45.100 -0.130 0.000 0.659 249 G HN 0.694 nan 8.290 nan 0.000 0.533 250 K N -0.962 119.400 120.400 -0.064 0.000 2.402 250 K HA 0.504 4.835 4.320 0.018 0.000 0.204 250 K C 0.677 177.239 176.600 -0.063 0.000 1.056 250 K CA 0.019 56.280 56.287 -0.043 0.000 1.069 250 K CB 1.370 33.859 32.500 -0.019 0.000 0.888 250 K HN 0.256 nan 8.250 nan 0.000 0.546 251 V N 0.000 119.852 119.914 -0.103 0.000 2.409 251 V HA 0.000 4.131 4.120 0.018 0.000 0.244 251 V CA 0.000 62.232 62.300 -0.113 0.000 1.235 251 V CB 0.000 31.723 31.823 -0.166 0.000 1.184 251 V HN 0.000 nan 8.190 nan 0.000 0.556