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 1kk5_1_B DATA FIRST_RESID 1 DATA SEQUENCE MGPNPMKMYP IEGNKSVQFI KPILEKLENV EVGEYSYYDS KNGETFDKQI DATA SEQUENCE LYHYPILNDK LKIGKFCSIG PGVTIIMNGA NHRMDGSTYP FNLFGNGWEK DATA SEQUENCE HMPKLDQLPI KGDTIIGNDV WIGKDVVIMP GVKIGDGAIV AANSVVVKDI DATA SEQUENCE APYMLAGGNP ANEIKQRFDQ DTINQLLDIK WWNWPIDIIN ENIDKILDNS DATA SEQUENCE IIREVI 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 0.000 176.360 176.300 0.100 0.000 1.140 1 M CA 0.000 55.345 55.300 0.076 0.000 0.988 1 M CB 0.000 32.632 32.600 0.054 0.000 1.302 2 G N 2.779 111.640 108.800 0.103 0.000 2.603 2 G HA2 0.049 4.009 3.960 -0.000 0.000 0.686 2 G HA3 0.049 4.009 3.960 -0.000 0.000 0.686 2 G C -3.212 171.801 174.900 0.188 0.000 1.286 2 G CA -0.610 44.573 45.100 0.138 0.000 0.871 2 G HN 0.643 nan 8.290 nan 0.000 0.568 3 P HA 0.332 nan 4.420 nan 0.000 0.276 3 P C -0.507 176.989 177.300 0.326 0.000 1.244 3 P CA -0.732 62.541 63.100 0.289 0.000 0.801 3 P CB 0.712 32.626 31.700 0.357 0.000 1.006 4 N N 2.498 121.349 118.700 0.251 0.000 2.405 4 N HA 0.040 4.780 4.740 -0.000 0.000 0.260 4 N C -1.420 174.202 175.510 0.187 0.000 1.152 4 N CA -1.760 51.395 53.050 0.175 0.000 0.948 4 N CB 0.461 39.024 38.487 0.125 0.000 1.111 4 N HN 0.220 nan 8.380 nan 0.000 0.485 5 P HA -0.071 nan 4.420 nan 0.000 0.234 5 P C 0.943 178.087 177.300 -0.260 0.000 1.167 5 P CA 0.627 63.389 63.100 -0.565 0.000 0.763 5 P CB 0.336 31.384 31.700 -1.087 0.000 0.835 6 M N -0.897 118.666 119.600 -0.062 0.000 2.495 6 M HA 0.131 4.611 4.480 -0.000 0.000 0.237 6 M C 0.659 176.994 176.300 0.058 0.000 1.131 6 M CA 0.017 55.304 55.300 -0.021 0.000 1.032 6 M CB -0.599 31.989 32.600 -0.020 0.000 1.513 6 M HN -0.131 nan 8.290 nan 0.000 0.488 7 K N 0.242 120.736 120.400 0.156 0.000 2.234 7 K HA 0.231 4.551 4.320 -0.000 0.000 0.282 7 K C 1.157 177.815 176.600 0.096 0.000 1.039 7 K CA -0.181 56.184 56.287 0.130 0.000 0.928 7 K CB 1.544 34.126 32.500 0.137 0.000 1.039 7 K HN 0.077 nan 8.250 nan 0.000 0.470 8 M N 1.889 121.457 119.600 -0.053 0.000 2.065 8 M HA -0.158 4.321 4.480 -0.000 0.000 0.259 8 M C -0.153 175.870 176.300 -0.461 0.000 1.069 8 M CA 1.851 56.969 55.300 -0.303 0.000 1.110 8 M CB 0.149 32.435 32.600 -0.523 0.000 1.328 8 M HN 0.532 nan 8.290 nan 0.000 0.405 9 Y N -0.464 119.812 120.300 -0.040 0.000 2.712 9 Y HA 0.256 4.806 4.550 -0.000 0.000 0.328 9 Y C -1.664 174.149 175.900 -0.145 0.000 0.995 9 Y CA -2.105 55.930 58.100 -0.109 0.000 1.283 9 Y CB 0.127 38.556 38.460 -0.052 0.000 1.092 9 Y HN 0.154 nan 8.280 nan 0.000 0.519 10 P HA -0.046 nan 4.420 nan 0.000 0.233 10 P C 0.071 177.324 177.300 -0.078 0.000 1.167 10 P CA 1.059 64.064 63.100 -0.159 0.000 0.770 10 P CB 0.751 32.179 31.700 -0.454 0.000 0.837 11 I N 0.619 121.142 120.570 -0.078 0.000 2.330 11 I HA 0.231 4.401 4.170 -0.000 0.000 0.286 11 I C 0.823 176.925 176.117 -0.024 0.000 1.025 11 I CA -0.823 60.447 61.300 -0.051 0.000 1.197 11 I CB 0.883 38.837 38.000 -0.076 0.000 1.358 11 I HN -0.145 nan 8.210 nan 0.000 0.467 12 E N 4.413 124.605 120.200 -0.012 0.000 2.708 12 E HA 0.241 4.591 4.350 -0.000 0.000 0.260 12 E C 1.400 177.979 176.600 -0.035 0.000 0.937 12 E CA 0.517 56.909 56.400 -0.013 0.000 0.953 12 E CB -0.098 29.599 29.700 -0.006 0.000 0.915 12 E HN 1.123 nan 8.360 nan 0.000 0.487 13 G N 1.796 110.566 108.800 -0.051 0.000 2.220 13 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.269 13 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.269 13 G C 0.539 175.379 174.900 -0.099 0.000 0.977 13 G CA 0.561 45.619 45.100 -0.071 0.000 0.634 13 G HN 1.053 nan 8.290 nan 0.000 0.539 14 N N 0.371 119.011 118.700 -0.100 0.000 2.437 14 N HA 0.386 5.126 4.740 -0.000 0.000 0.259 14 N C 0.757 176.157 175.510 -0.183 0.000 0.983 14 N CA -0.455 52.531 53.050 -0.107 0.000 0.937 14 N CB 0.717 39.166 38.487 -0.062 0.000 1.122 14 N HN 0.227 nan 8.380 nan 0.000 0.499 15 K N 1.580 121.837 120.400 -0.238 0.000 2.437 15 K HA 0.103 4.423 4.320 -0.000 0.000 0.205 15 K C 0.609 177.185 176.600 -0.040 0.000 1.026 15 K CA -0.076 55.964 56.287 -0.412 0.000 1.153 15 K CB 0.534 32.766 32.500 -0.447 0.000 0.863 15 K HN 0.346 nan 8.250 nan 0.000 0.502 16 S N 0.203 115.915 115.700 0.021 0.000 2.460 16 S HA 0.082 4.552 4.470 -0.000 0.000 0.226 16 S C 0.688 175.350 174.600 0.102 0.000 1.057 16 S CA -0.042 58.195 58.200 0.061 0.000 0.948 16 S CB 0.499 63.703 63.200 0.008 0.000 0.822 16 S HN -0.041 nan 8.310 nan 0.000 0.512 17 V N 4.198 124.164 119.914 0.086 0.000 2.498 17 V HA 0.446 4.566 4.120 -0.000 0.000 0.279 17 V C -0.284 175.880 176.094 0.117 0.000 1.048 17 V CA -0.277 62.071 62.300 0.080 0.000 0.967 17 V CB 1.001 32.788 31.823 -0.060 0.000 0.988 17 V HN 0.573 nan 8.190 nan 0.000 0.473 18 Q N 4.594 124.474 119.800 0.133 0.000 2.309 18 Q HA 0.484 4.824 4.340 -0.000 0.000 0.273 18 Q C -1.573 174.486 176.000 0.098 0.000 1.040 18 Q CA -0.744 55.068 55.803 0.015 0.000 0.834 18 Q CB 1.786 30.529 28.738 0.009 0.000 1.345 18 Q HN 0.526 nan 8.270 nan 0.000 0.414 19 F N 2.675 122.627 119.950 0.003 0.000 2.467 19 F HA 0.187 4.714 4.527 -0.000 0.000 0.362 19 F C 1.571 177.336 175.800 -0.058 0.000 1.090 19 F CA -0.617 57.374 58.000 -0.016 0.000 1.202 19 F CB 0.833 39.792 39.000 -0.067 0.000 1.113 19 F HN 0.596 nan 8.300 nan 0.000 0.541 20 I N 2.986 123.640 120.570 0.140 0.000 2.286 20 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 20 I C 2.492 178.618 176.117 0.015 0.000 1.115 20 I CA 1.255 62.569 61.300 0.024 0.000 1.392 20 I CB -0.261 37.673 38.000 -0.109 0.000 1.065 20 I HN 0.644 nan 8.210 nan 0.000 0.418 21 K N 1.428 121.807 120.400 -0.035 0.000 1.991 21 K HA -0.158 4.162 4.320 -0.000 0.000 0.212 21 K C -0.686 175.890 176.600 -0.041 0.000 1.049 21 K CA 1.688 57.936 56.287 -0.065 0.000 0.932 21 K CB -0.935 31.475 32.500 -0.149 0.000 0.717 21 K HN 0.180 nan 8.250 nan 0.000 0.441 22 P HA -0.121 nan 4.420 nan 0.000 0.228 22 P C 1.156 178.443 177.300 -0.023 0.000 1.151 22 P CA 1.198 64.282 63.100 -0.026 0.000 0.770 22 P CB 0.004 31.699 31.700 -0.009 0.000 0.786 23 I N -1.004 119.558 120.570 -0.013 0.000 2.628 23 I HA -0.044 4.126 4.170 -0.000 0.000 0.255 23 I C 2.232 178.350 176.117 0.002 0.000 1.119 23 I CA 0.780 62.073 61.300 -0.011 0.000 1.448 23 I CB -0.137 37.866 38.000 0.005 0.000 1.133 23 I HN -0.174 nan 8.210 nan 0.000 0.438 24 L N -0.221 121.011 121.223 0.015 0.000 2.529 24 L HA 0.058 4.398 4.340 -0.000 0.000 0.223 24 L C 2.147 179.016 176.870 -0.001 0.000 1.113 24 L CA 0.346 55.195 54.840 0.015 0.000 0.861 24 L CB -0.462 41.624 42.059 0.046 0.000 1.012 24 L HN 0.227 nan 8.230 nan 0.000 0.461 25 E N 1.707 121.901 120.200 -0.011 0.000 2.130 25 E HA -0.291 4.059 4.350 -0.000 0.000 0.196 25 E C 2.376 178.966 176.600 -0.015 0.000 0.998 25 E CA 2.111 58.501 56.400 -0.017 0.000 0.806 25 E CB 0.103 29.788 29.700 -0.025 0.000 0.738 25 E HN 0.526 nan 8.360 nan 0.000 0.459 26 K N 0.754 121.146 120.400 -0.015 0.000 2.281 26 K HA -0.076 4.244 4.320 -0.000 0.000 0.203 26 K C 1.243 177.832 176.600 -0.019 0.000 1.046 26 K CA 1.032 57.310 56.287 -0.015 0.000 0.938 26 K CB -0.791 31.701 32.500 -0.013 0.000 0.737 26 K HN 0.077 nan 8.250 nan 0.000 0.458 27 L N 0.138 121.350 121.223 -0.019 0.000 2.468 27 L HA 0.320 4.660 4.340 -0.000 0.000 0.254 27 L C 0.536 177.387 176.870 -0.031 0.000 1.171 27 L CA -0.716 54.106 54.840 -0.029 0.000 0.809 27 L CB 1.206 43.249 42.059 -0.026 0.000 1.155 27 L HN 0.525 nan 8.230 nan 0.000 0.473 28 E N 0.908 121.076 120.200 -0.054 0.000 2.195 28 E HA 0.177 4.527 4.350 -0.000 0.000 0.271 28 E C -0.627 175.933 176.600 -0.067 0.000 0.923 28 E CA -0.551 55.817 56.400 -0.053 0.000 0.790 28 E CB 1.077 30.742 29.700 -0.058 0.000 1.155 28 E HN 0.637 nan 8.360 nan 0.000 0.402 29 N N 1.262 119.949 118.700 -0.022 0.000 2.815 29 N HA -0.119 4.621 4.740 -0.000 0.000 0.249 29 N C -1.653 173.913 175.510 0.093 0.000 1.114 29 N CA 0.959 54.021 53.050 0.020 0.000 0.717 29 N CB -1.174 37.303 38.487 -0.017 0.000 1.074 29 N HN 0.269 nan 8.380 nan 0.000 0.555 30 V N 0.207 120.154 119.914 0.055 0.000 2.623 30 V HA 0.386 4.506 4.120 -0.000 0.000 0.304 30 V C -0.044 176.064 176.094 0.024 0.000 1.054 30 V CA -0.690 61.649 62.300 0.064 0.000 0.882 30 V CB 2.571 34.434 31.823 0.066 0.000 1.002 30 V HN 0.040 nan 8.190 nan 0.000 0.424 31 E N 2.904 123.112 120.200 0.014 0.000 2.210 31 E HA 0.755 5.105 4.350 -0.000 0.000 0.266 31 E C -1.558 175.029 176.600 -0.023 0.000 0.883 31 E CA -0.500 55.895 56.400 -0.008 0.000 0.761 31 E CB 2.770 32.463 29.700 -0.011 0.000 1.156 31 E HN 0.433 nan 8.360 nan 0.000 0.412 32 V N 1.682 121.572 119.914 -0.040 0.000 2.876 32 V HA 0.506 4.626 4.120 -0.000 0.000 0.312 32 V C 0.370 176.402 176.094 -0.103 0.000 1.085 32 V CA -0.835 61.426 62.300 -0.065 0.000 0.945 32 V CB 2.184 33.974 31.823 -0.054 0.000 1.017 32 V HN 0.791 nan 8.190 nan 0.000 0.428 33 G N 1.456 110.177 108.800 -0.132 0.000 2.539 33 G HA2 0.373 4.333 3.960 -0.000 0.000 0.258 33 G HA3 0.373 4.333 3.960 -0.000 0.000 0.258 33 G C 0.705 175.443 174.900 -0.269 0.000 1.202 33 G CA -0.181 44.816 45.100 -0.172 0.000 0.851 33 G HN 0.756 nan 8.290 nan 0.000 0.556 34 E N 0.730 120.728 120.200 -0.337 0.000 2.038 34 E HA -0.193 4.157 4.350 -0.000 0.000 0.195 34 E C 1.175 177.193 176.600 -0.971 0.000 1.000 34 E CA 1.648 57.685 56.400 -0.605 0.000 0.803 34 E CB -0.286 29.054 29.700 -0.600 0.000 0.750 34 E HN 0.695 nan 8.360 nan 0.000 0.448 35 Y N 1.125 120.954 120.300 -0.785 0.000 2.524 35 Y HA 0.238 4.788 4.550 -0.000 0.000 0.266 35 Y C 0.562 176.248 175.900 -0.358 0.000 1.180 35 Y CA -0.313 57.300 58.100 -0.812 0.000 1.244 35 Y CB 0.433 38.373 38.460 -0.867 0.000 1.125 35 Y HN -0.226 nan 8.280 nan 0.000 0.524 36 S N 1.644 117.232 115.700 -0.185 0.000 2.537 36 S HA 0.132 4.602 4.470 -0.000 0.000 0.286 36 S C -0.525 174.177 174.600 0.171 0.000 1.299 36 S CA -0.260 57.931 58.200 -0.015 0.000 1.067 36 S CB -0.369 62.759 63.200 -0.121 0.000 0.864 36 S HN 0.444 nan 8.310 nan 0.000 0.494 37 Y N 1.650 122.033 120.300 0.139 0.000 2.598 37 Y HA 0.751 5.300 4.550 -0.000 0.000 0.340 37 Y C -1.219 174.735 175.900 0.089 0.000 1.038 37 Y CA -1.739 56.482 58.100 0.202 0.000 1.100 37 Y CB 0.916 39.527 38.460 0.250 0.000 1.281 37 Y HN 0.538 nan 8.280 nan 0.000 0.488 38 Y N 2.238 122.487 120.300 -0.085 0.000 2.350 38 Y HA 0.371 4.921 4.550 -0.000 0.000 0.338 38 Y C -1.074 174.873 175.900 0.079 0.000 0.961 38 Y CA -1.547 56.421 58.100 -0.221 0.000 1.100 38 Y CB 1.483 39.788 38.460 -0.259 0.000 1.179 38 Y HN 0.837 nan 8.280 nan 0.000 0.454 39 D N 4.725 124.841 120.400 -0.473 0.000 2.483 39 D HA 0.072 4.712 4.640 -0.000 0.000 0.220 39 D C -0.185 175.703 176.300 -0.686 0.000 1.173 39 D CA 0.361 54.182 54.000 -0.298 0.000 0.964 39 D CB 0.443 41.209 40.800 -0.056 0.000 1.046 39 D HN 0.558 nan 8.370 nan 0.000 0.517 40 S N 2.953 118.331 115.700 -0.537 0.000 2.599 40 S HA -0.139 4.331 4.470 -0.000 0.000 0.303 40 S C 1.302 175.817 174.600 -0.140 0.000 1.267 40 S CA 0.159 58.186 58.200 -0.288 0.000 1.055 40 S CB 0.809 64.058 63.200 0.082 0.000 0.790 40 S HN 0.571 nan 8.310 nan 0.000 0.500 41 K N 3.635 124.021 120.400 -0.025 0.000 2.020 41 K HA 0.160 4.480 4.320 -0.000 0.000 0.206 41 K C 0.713 177.335 176.600 0.036 0.000 1.038 41 K CA 1.179 57.476 56.287 0.017 0.000 0.947 41 K CB 0.010 32.551 32.500 0.068 0.000 0.744 41 K HN 0.606 nan 8.250 nan 0.000 0.442 42 N N -0.634 118.106 118.700 0.066 0.000 2.416 42 N HA 0.181 4.921 4.740 -0.000 0.000 0.267 42 N C -0.323 175.226 175.510 0.065 0.000 1.294 42 N CA 0.659 53.741 53.050 0.053 0.000 0.891 42 N CB 1.473 39.989 38.487 0.048 0.000 1.238 42 N HN 0.532 nan 8.380 nan 0.000 0.508 43 G N 1.198 110.049 108.800 0.084 0.000 2.176 43 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.253 43 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.253 43 G C 0.087 175.079 174.900 0.152 0.000 0.979 43 G CA 0.244 45.404 45.100 0.101 0.000 0.641 43 G HN 0.469 nan 8.290 nan 0.000 0.530 44 E N 1.917 122.219 120.200 0.169 0.000 2.383 44 E HA 0.425 4.775 4.350 -0.000 0.000 0.264 44 E C 0.507 177.257 176.600 0.250 0.000 1.050 44 E CA 0.395 56.898 56.400 0.172 0.000 0.896 44 E CB 0.389 30.167 29.700 0.130 0.000 0.982 44 E HN 0.694 nan 8.360 nan 0.000 0.424 45 T N 0.537 115.194 114.554 0.172 0.000 2.897 45 T HA 0.141 4.491 4.350 -0.000 0.000 0.294 45 T C 0.820 175.558 174.700 0.063 0.000 1.004 45 T CA -0.739 61.457 62.100 0.161 0.000 1.106 45 T CB 0.348 69.271 68.868 0.092 0.000 0.949 45 T HN 0.416 nan 8.240 nan 0.000 0.520 46 F N 2.533 122.371 119.950 -0.188 0.000 2.184 46 F HA -0.202 4.325 4.527 -0.000 0.000 0.301 46 F C 2.119 177.745 175.800 -0.290 0.000 1.076 46 F CA 2.150 59.857 58.000 -0.488 0.000 1.295 46 F CB -0.475 38.212 39.000 -0.522 0.000 1.026 46 F HN 0.827 nan 8.300 nan 0.000 0.494 47 D N -0.516 119.744 120.400 -0.234 0.000 2.265 47 D HA -0.208 4.432 4.640 -0.000 0.000 0.208 47 D C 1.537 177.664 176.300 -0.289 0.000 0.977 47 D CA 0.915 54.759 54.000 -0.259 0.000 0.871 47 D CB -0.521 40.212 40.800 -0.110 0.000 0.925 47 D HN 0.284 nan 8.370 nan 0.000 0.485 48 K N 0.001 120.250 120.400 -0.251 0.000 2.366 48 K HA 0.003 4.323 4.320 -0.000 0.000 0.198 48 K C 1.845 178.276 176.600 -0.282 0.000 1.044 48 K CA 0.395 56.561 56.287 -0.203 0.000 0.973 48 K CB 0.084 32.519 32.500 -0.109 0.000 0.767 48 K HN 0.274 nan 8.250 nan 0.000 0.475 49 Q N 0.146 119.667 119.800 -0.465 0.000 2.403 49 Q HA 0.159 4.499 4.340 -0.000 0.000 0.203 49 Q C 0.431 176.125 176.000 -0.509 0.000 0.932 49 Q CA 0.257 55.760 55.803 -0.500 0.000 0.945 49 Q CB 0.258 28.589 28.738 -0.677 0.000 1.045 49 Q HN 0.287 nan 8.270 nan 0.000 0.511 50 I N 1.814 122.083 120.570 -0.501 0.000 2.330 50 I HA 0.235 4.405 4.170 -0.000 0.000 0.289 50 I C -0.433 175.507 176.117 -0.295 0.000 1.001 50 I CA -0.342 60.734 61.300 -0.373 0.000 1.193 50 I CB 0.847 38.648 38.000 -0.331 0.000 1.345 50 I HN -0.163 nan 8.210 nan 0.000 0.461 51 L N 6.027 127.071 121.223 -0.298 0.000 2.322 51 L HA 0.496 4.836 4.340 -0.000 0.000 0.269 51 L C -0.413 176.252 176.870 -0.342 0.000 1.012 51 L CA -0.988 53.590 54.840 -0.436 0.000 0.815 51 L CB 0.685 42.350 42.059 -0.656 0.000 1.295 51 L HN 0.522 nan 8.230 nan 0.000 0.438 52 Y N -0.521 119.620 120.300 -0.265 0.000 3.491 52 Y HA -0.298 4.252 4.550 -0.000 0.000 0.215 52 Y C 0.367 175.823 175.900 -0.740 0.000 1.219 52 Y CA 0.332 58.106 58.100 -0.543 0.000 1.485 52 Y CB -1.950 36.338 38.460 -0.286 0.000 1.450 52 Y HN 0.566 nan 8.280 nan 0.000 0.603 53 H N 0.536 119.240 119.070 -0.611 0.000 2.690 53 H HA 0.365 4.921 4.556 -0.000 0.000 0.280 53 H C -0.648 174.486 175.328 -0.325 0.000 1.138 53 H CA -0.670 55.136 56.048 -0.403 0.000 1.241 53 H CB 0.245 29.880 29.762 -0.211 0.000 1.394 53 H HN 0.289 nan 8.280 nan 0.000 0.489 54 Y N 5.632 125.975 120.300 0.073 0.000 2.331 54 Y HA 0.191 4.741 4.550 -0.000 0.000 0.338 54 Y C -1.472 174.374 175.900 -0.091 0.000 0.992 54 Y CA -2.563 55.519 58.100 -0.030 0.000 1.121 54 Y CB 1.365 39.835 38.460 0.018 0.000 1.184 54 Y HN 0.628 nan 8.280 nan 0.000 0.469 55 P HA -0.207 nan 4.420 nan 0.000 0.221 55 P C 1.364 178.671 177.300 0.012 0.000 1.145 55 P CA 1.303 64.373 63.100 -0.050 0.000 0.795 55 P CB 0.420 32.082 31.700 -0.062 0.000 0.775 56 I N -1.096 119.506 120.570 0.052 0.000 2.546 56 I HA -0.128 4.042 4.170 -0.000 0.000 0.255 56 I C 1.960 178.112 176.117 0.059 0.000 1.163 56 I CA 0.976 62.301 61.300 0.042 0.000 1.457 56 I CB -0.169 37.848 38.000 0.028 0.000 1.092 56 I HN -0.201 nan 8.210 nan 0.000 0.434 57 L N 0.400 121.682 121.223 0.099 0.000 2.492 57 L HA 0.027 4.367 4.340 -0.000 0.000 0.223 57 L C 0.826 177.739 176.870 0.072 0.000 1.132 57 L CA 0.354 55.250 54.840 0.093 0.000 0.850 57 L CB -0.718 41.419 42.059 0.130 0.000 0.966 57 L HN 0.386 nan 8.230 nan 0.000 0.454 58 N N 1.216 119.953 118.700 0.061 0.000 2.710 58 N HA -0.174 4.566 4.740 -0.000 0.000 0.249 58 N C -0.693 174.862 175.510 0.074 0.000 1.059 58 N CA 0.825 53.905 53.050 0.050 0.000 0.720 58 N CB -0.781 37.726 38.487 0.033 0.000 0.983 58 N HN 0.487 nan 8.380 nan 0.000 0.544 59 D N -0.562 119.912 120.400 0.123 0.000 2.210 59 D HA 0.385 5.025 4.640 -0.000 0.000 0.249 59 D C 0.053 176.477 176.300 0.205 0.000 1.078 59 D CA -0.169 53.900 54.000 0.116 0.000 0.875 59 D CB 1.043 41.887 40.800 0.074 0.000 1.175 59 D HN 0.222 nan 8.370 nan 0.000 0.440 60 K N 0.529 120.990 120.400 0.103 0.000 2.156 60 K HA 0.577 4.897 4.320 -0.000 0.000 0.250 60 K C -0.773 175.834 176.600 0.011 0.000 0.955 60 K CA -1.157 55.194 56.287 0.107 0.000 0.855 60 K CB 1.880 34.417 32.500 0.061 0.000 1.101 60 K HN 0.307 nan 8.250 nan 0.000 0.434 61 L N 1.378 122.610 121.223 0.014 0.000 2.341 61 L HA 0.480 4.820 4.340 -0.000 0.000 0.278 61 L C -1.433 175.429 176.870 -0.013 0.000 1.005 61 L CA -0.138 54.670 54.840 -0.053 0.000 0.818 61 L CB 1.255 43.247 42.059 -0.113 0.000 1.259 61 L HN 0.473 nan 8.230 nan 0.000 0.418 62 K N 5.539 125.922 120.400 -0.028 0.000 2.371 62 K HA 0.760 5.080 4.320 -0.000 0.000 0.251 62 K C -1.466 175.108 176.600 -0.044 0.000 0.934 62 K CA -0.338 55.932 56.287 -0.029 0.000 0.798 62 K CB 2.119 34.600 32.500 -0.032 0.000 1.204 62 K HN 0.599 nan 8.250 nan 0.000 0.427 63 I N 1.671 122.210 120.570 -0.053 0.000 2.569 63 I HA 0.356 4.526 4.170 -0.000 0.000 0.290 63 I C 0.408 176.462 176.117 -0.105 0.000 1.088 63 I CA -0.954 60.298 61.300 -0.079 0.000 1.047 63 I CB 2.169 40.128 38.000 -0.069 0.000 1.237 63 I HN 0.721 nan 8.210 nan 0.000 0.421 64 G N 4.681 113.395 108.800 -0.144 0.000 2.508 64 G HA2 0.439 4.399 3.960 -0.000 0.000 0.278 64 G HA3 0.439 4.399 3.960 -0.000 0.000 0.278 64 G C -0.349 174.445 174.900 -0.176 0.000 1.389 64 G CA -0.583 44.414 45.100 -0.172 0.000 1.050 64 G HN 0.567 nan 8.290 nan 0.000 0.522 65 K N -1.395 118.900 120.400 -0.176 0.000 2.107 65 K HA 0.418 4.738 4.320 -0.000 0.000 0.251 65 K C -0.580 175.981 176.600 -0.066 0.000 1.012 65 K CA -0.522 55.651 56.287 -0.188 0.000 0.920 65 K CB 0.609 33.023 32.500 -0.143 0.000 1.033 65 K HN 0.306 nan 8.250 nan 0.000 0.478 66 F N -1.172 118.820 119.950 0.070 0.000 3.067 66 F HA -0.273 4.254 4.527 -0.000 0.000 0.279 66 F C -0.232 175.614 175.800 0.076 0.000 0.945 66 F CA -0.189 57.896 58.000 0.142 0.000 0.948 66 F CB -1.824 37.304 39.000 0.212 0.000 0.898 66 F HN 0.357 nan 8.300 nan 0.000 0.746 67 C N 0.772 120.130 119.300 0.097 0.000 2.341 67 C HA 0.629 5.089 4.460 -0.000 0.000 0.338 67 C C 0.712 175.694 174.990 -0.013 0.000 1.257 67 C CA -0.556 58.477 59.018 0.025 0.000 1.883 67 C CB 1.384 29.078 27.740 -0.076 0.000 2.334 67 C HN 0.440 nan 8.230 nan 0.000 0.524 68 S N 3.372 119.064 115.700 -0.013 0.000 2.461 68 S HA 0.525 4.995 4.470 -0.000 0.000 0.322 68 S C -0.521 173.990 174.600 -0.149 0.000 1.063 68 S CA -0.206 57.856 58.200 -0.230 0.000 1.120 68 S CB 0.157 63.359 63.200 0.002 0.000 0.968 68 S HN 0.542 nan 8.310 nan 0.000 0.467 69 I N 2.922 123.246 120.570 -0.410 0.000 2.330 69 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 69 I C 1.075 177.131 176.117 -0.101 0.000 1.001 69 I CA -0.461 60.752 61.300 -0.145 0.000 1.193 69 I CB 1.306 39.203 38.000 -0.173 0.000 1.345 69 I HN 0.672 nan 8.210 nan 0.000 0.461 70 G N 7.094 115.919 108.800 0.041 0.000 2.651 70 G HA2 0.365 4.325 3.960 -0.000 0.000 0.260 70 G HA3 0.365 4.325 3.960 -0.000 0.000 0.260 70 G C -2.605 172.289 174.900 -0.011 0.000 1.216 70 G CA -0.940 44.180 45.100 0.034 0.000 0.913 70 G HN 0.334 nan 8.290 nan 0.000 0.535 71 P HA 0.240 nan 4.420 nan 0.000 0.278 71 P C 0.768 178.131 177.300 0.105 0.000 1.238 71 P CA 0.954 64.013 63.100 -0.068 0.000 0.794 71 P CB 1.347 32.992 31.700 -0.092 0.000 0.955 72 G N 1.106 110.037 108.800 0.218 0.000 2.225 72 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.254 72 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.254 72 G C 0.095 175.095 174.900 0.167 0.000 0.988 72 G CA 0.020 45.218 45.100 0.164 0.000 0.625 72 G HN 0.542 nan 8.290 nan 0.000 0.527 73 V N 1.902 121.962 119.914 0.243 0.000 2.720 73 V HA 0.392 4.511 4.120 -0.000 0.000 0.307 73 V C 0.799 176.974 176.094 0.135 0.000 1.071 73 V CA 1.460 63.876 62.300 0.193 0.000 1.199 73 V CB 1.143 33.120 31.823 0.257 0.000 0.900 73 V HN 0.407 nan 8.190 nan 0.000 0.494 74 T N 6.628 121.211 114.554 0.049 0.000 2.841 74 T HA 0.584 4.934 4.350 -0.000 0.000 0.285 74 T C -0.366 174.306 174.700 -0.046 0.000 0.991 74 T CA -0.260 61.821 62.100 -0.030 0.000 0.966 74 T CB 1.031 69.880 68.868 -0.032 0.000 0.962 74 T HN 0.391 nan 8.240 nan 0.000 0.438 75 I N 4.004 124.509 120.570 -0.108 0.000 2.330 75 I HA 0.430 4.600 4.170 -0.000 0.000 0.289 75 I C -0.455 175.586 176.117 -0.127 0.000 1.001 75 I CA -0.733 60.504 61.300 -0.104 0.000 1.193 75 I CB 1.200 39.127 38.000 -0.122 0.000 1.345 75 I HN 0.476 nan 8.210 nan 0.000 0.461 76 I N 6.981 127.506 120.570 -0.075 0.000 2.321 76 I HA 0.261 4.431 4.170 -0.000 0.000 0.291 76 I C 0.332 176.414 176.117 -0.058 0.000 0.998 76 I CA -0.318 60.969 61.300 -0.022 0.000 1.227 76 I CB 1.061 39.090 38.000 0.049 0.000 1.368 76 I HN 0.470 nan 8.210 nan 0.000 0.466 77 M N 4.262 123.818 119.600 -0.072 0.000 2.310 77 M HA 0.259 4.739 4.480 -0.000 0.000 0.241 77 M C 1.249 177.515 176.300 -0.056 0.000 1.162 77 M CA -0.157 55.059 55.300 -0.139 0.000 0.958 77 M CB 0.115 32.552 32.600 -0.272 0.000 1.348 77 M HN 0.411 nan 8.290 nan 0.000 0.541 78 N N 0.172 118.840 118.700 -0.053 0.000 2.461 78 N HA 0.014 4.754 4.740 -0.000 0.000 0.188 78 N C 1.094 176.600 175.510 -0.008 0.000 1.134 78 N CA 0.422 53.459 53.050 -0.023 0.000 0.878 78 N CB -0.016 38.471 38.487 -0.000 0.000 0.972 78 N HN 0.785 nan 8.380 nan 0.000 0.456 79 G N 0.129 108.908 108.800 -0.034 0.000 2.990 79 G HA2 0.111 4.071 3.960 -0.000 0.000 0.206 79 G HA3 0.111 4.071 3.960 -0.000 0.000 0.206 79 G C 1.116 176.027 174.900 0.018 0.000 1.169 79 G CA 0.458 45.587 45.100 0.048 0.000 0.819 79 G HN 0.314 nan 8.290 nan 0.000 0.517 80 A N -0.044 122.671 122.820 -0.177 0.000 2.358 80 A HA 0.287 4.607 4.320 -0.000 0.000 0.223 80 A C 0.772 178.299 177.584 -0.094 0.000 1.218 80 A CA -0.417 51.391 52.037 -0.383 0.000 0.942 80 A CB 0.251 18.721 19.000 -0.884 0.000 1.005 80 A HN 0.258 nan 8.150 nan 0.000 0.514 81 N N 1.457 120.142 118.700 -0.026 0.000 2.492 81 N HA 0.153 4.893 4.740 -0.000 0.000 0.260 81 N C -0.523 175.079 175.510 0.153 0.000 1.215 81 N CA 0.470 53.543 53.050 0.039 0.000 0.923 81 N CB 0.100 38.595 38.487 0.014 0.000 1.092 81 N HN 0.483 nan 8.380 nan 0.000 0.448 82 H N 0.175 119.212 119.070 -0.056 0.000 2.567 82 H HA 0.264 4.820 4.556 -0.000 0.000 0.345 82 H C 0.307 175.625 175.328 -0.017 0.000 1.169 82 H CA -0.884 55.140 56.048 -0.040 0.000 1.227 82 H CB 2.060 31.795 29.762 -0.045 0.000 1.607 82 H HN 0.335 nan 8.280 nan 0.000 0.534 83 R N 1.751 122.309 120.500 0.098 0.000 2.679 83 R HA 0.010 4.350 4.340 -0.000 0.000 0.268 83 R C 0.342 176.690 176.300 0.080 0.000 1.044 83 R CA 0.424 56.564 56.100 0.067 0.000 1.105 83 R CB 0.379 30.710 30.300 0.051 0.000 0.989 83 R HN 0.712 nan 8.270 nan 0.000 0.447 84 M N 1.702 121.335 119.600 0.054 0.000 2.821 84 M HA 0.179 4.659 4.480 -0.000 0.000 0.432 84 M C -0.533 175.786 176.300 0.032 0.000 1.291 84 M CA -0.471 54.856 55.300 0.045 0.000 0.838 84 M CB 1.016 33.635 32.600 0.032 0.000 1.505 84 M HN 0.449 nan 8.290 nan 0.000 0.523 85 D N 1.241 121.660 120.400 0.031 0.000 2.347 85 D HA 0.190 4.830 4.640 -0.000 0.000 0.215 85 D C 1.063 177.376 176.300 0.022 0.000 0.976 85 D CA 1.044 55.057 54.000 0.022 0.000 0.884 85 D CB 0.385 41.197 40.800 0.019 0.000 0.915 85 D HN 0.524 nan 8.370 nan 0.000 0.526 86 G N -0.176 108.643 108.800 0.033 0.000 3.255 86 G HA2 0.237 4.197 3.960 -0.000 0.000 0.161 86 G HA3 0.237 4.197 3.960 -0.000 0.000 0.161 86 G C -0.905 174.026 174.900 0.052 0.000 1.173 86 G CA -0.276 44.845 45.100 0.034 0.000 1.106 86 G HN 0.113 nan 8.290 nan 0.000 0.650 87 S N 0.203 115.949 115.700 0.077 0.000 2.562 87 S HA 0.378 4.848 4.470 -0.000 0.000 0.281 87 S C 1.684 176.353 174.600 0.114 0.000 1.333 87 S CA 0.650 58.910 58.200 0.100 0.000 1.052 87 S CB 0.893 64.187 63.200 0.156 0.000 0.884 87 S HN 0.910 nan 8.310 nan 0.000 0.506 88 T N 2.100 116.724 114.554 0.118 0.000 3.081 88 T HA 0.115 4.465 4.350 -0.000 0.000 0.250 88 T C 0.419 175.256 174.700 0.229 0.000 1.100 88 T CA -0.064 62.136 62.100 0.167 0.000 1.038 88 T CB -0.341 68.590 68.868 0.105 0.000 0.962 88 T HN 0.581 nan 8.240 nan 0.000 0.516 89 Y N 4.756 125.039 120.300 -0.029 0.000 2.544 89 Y HA 0.304 4.854 4.550 -0.000 0.000 0.330 89 Y C -2.150 173.611 175.900 -0.232 0.000 1.136 89 Y CA -2.692 55.297 58.100 -0.184 0.000 1.417 89 Y CB 0.863 39.025 38.460 -0.497 0.000 1.229 89 Y HN 0.065 nan 8.280 nan 0.000 0.532 90 P HA 0.068 nan 4.420 nan 0.000 0.238 90 P C 0.177 177.415 177.300 -0.104 0.000 1.794 90 P CA 0.280 63.188 63.100 -0.319 0.000 1.088 90 P CB -0.500 30.954 31.700 -0.411 0.000 1.923 91 F N 2.362 122.382 119.950 0.117 0.000 2.091 91 F HA -0.317 4.210 4.527 -0.000 0.000 0.299 91 F C 2.357 178.470 175.800 0.521 0.000 1.103 91 F CA 2.314 60.489 58.000 0.292 0.000 1.228 91 F CB -1.074 37.827 39.000 -0.164 0.000 0.984 91 F HN 0.251 nan 8.300 nan 0.000 0.477 92 N N 0.883 119.861 118.700 0.464 0.000 2.137 92 N HA -0.253 4.487 4.740 -0.000 0.000 0.190 92 N C 1.632 177.256 175.510 0.190 0.000 1.017 92 N CA 1.439 54.686 53.050 0.328 0.000 0.859 92 N CB -0.870 37.721 38.487 0.174 0.000 1.002 92 N HN 0.325 nan 8.380 nan 0.000 0.428 93 L N -0.635 120.594 121.223 0.011 0.000 2.081 93 L HA -0.063 4.277 4.340 -0.000 0.000 0.212 93 L C 1.324 178.005 176.870 -0.315 0.000 1.080 93 L CA 1.602 56.287 54.840 -0.258 0.000 0.754 93 L CB -0.507 41.228 42.059 -0.540 0.000 0.893 93 L HN 0.197 nan 8.230 nan 0.000 0.433 94 F N 0.143 120.179 119.950 0.145 0.000 2.748 94 F HA 0.291 4.818 4.527 0.000 0.000 0.299 94 F C 1.929 177.752 175.800 0.039 0.000 1.154 94 F CA 0.425 58.483 58.000 0.097 0.000 1.446 94 F CB -1.151 37.934 39.000 0.141 0.000 1.112 94 F HN 0.285 nan 8.300 nan 0.000 0.584 95 G N 0.938 109.869 108.800 0.217 0.000 2.594 95 G HA2 -0.401 3.558 3.960 -0.000 0.000 0.297 95 G HA3 -0.401 3.558 3.960 -0.000 0.000 0.297 95 G C 0.423 175.341 174.900 0.030 0.000 1.273 95 G CA 0.216 45.391 45.100 0.125 0.000 0.974 95 G HN 0.474 nan 8.290 nan 0.000 0.552 96 N N 0.362 119.048 118.700 -0.023 0.000 2.725 96 N HA -0.167 4.573 4.740 -0.000 0.000 0.251 96 N C 1.402 176.847 175.510 -0.108 0.000 1.031 96 N CA 1.946 54.941 53.050 -0.092 0.000 0.720 96 N CB -1.285 37.102 38.487 -0.167 0.000 0.930 96 N HN 2.456 nan 8.380 nan 0.000 0.543 97 G N -1.304 107.497 108.800 0.001 0.000 2.279 97 G HA2 -0.285 3.674 3.960 -0.000 0.000 0.223 97 G HA3 -0.285 3.674 3.960 -0.000 0.000 0.223 97 G C 0.490 175.534 174.900 0.240 0.000 1.015 97 G CA 0.317 45.459 45.100 0.071 0.000 0.621 97 G HN 0.343 nan 8.290 nan 0.000 0.506 98 W N 1.772 123.133 121.300 0.102 0.000 2.658 98 W HA 0.337 4.997 4.660 -0.000 0.000 0.263 98 W C 2.160 178.727 176.519 0.080 0.000 1.274 98 W CA 1.125 58.592 57.345 0.203 0.000 1.343 98 W CB -0.495 29.196 29.460 0.384 0.000 1.106 98 W HN 0.573 nan 8.180 nan 0.000 0.615 99 E N 0.817 121.162 120.200 0.242 0.000 2.187 99 E HA -0.258 4.092 4.350 -0.000 0.000 0.199 99 E C 2.244 178.855 176.600 0.018 0.000 1.004 99 E CA 2.663 59.134 56.400 0.119 0.000 0.813 99 E CB -0.858 28.877 29.700 0.058 0.000 0.736 99 E HN 0.265 nan 8.360 nan 0.000 0.468 100 K N 1.263 121.601 120.400 -0.103 0.000 2.286 100 K HA -0.172 4.148 4.320 -0.000 0.000 0.203 100 K C 1.470 177.910 176.600 -0.266 0.000 1.045 100 K CA 1.839 57.987 56.287 -0.232 0.000 0.935 100 K CB -1.078 31.207 32.500 -0.359 0.000 0.737 100 K HN 0.410 nan 8.250 nan 0.000 0.460 101 H N -1.172 117.942 119.070 0.072 0.000 2.524 101 H HA 0.225 4.781 4.556 -0.000 0.000 0.280 101 H C 0.649 176.009 175.328 0.053 0.000 1.018 101 H CA -0.234 55.837 56.048 0.037 0.000 1.165 101 H CB -0.665 29.096 29.762 -0.003 0.000 1.411 101 H HN 0.555 nan 8.280 nan 0.000 0.569 102 M N 3.384 123.045 119.600 0.103 0.000 2.235 102 M HA 0.045 4.525 4.480 -0.000 0.000 0.336 102 M C -2.181 174.154 176.300 0.058 0.000 1.146 102 M CA -0.779 54.563 55.300 0.069 0.000 1.018 102 M CB 0.590 33.207 32.600 0.029 0.000 1.694 102 M HN -0.073 nan 8.290 nan 0.000 0.451 103 P HA 0.283 nan 4.420 nan 0.000 0.286 103 P C -1.648 175.665 177.300 0.022 0.000 1.261 103 P CA -0.412 62.709 63.100 0.035 0.000 0.821 103 P CB 0.668 32.384 31.700 0.027 0.000 1.013 104 K N 1.434 121.847 120.400 0.022 0.000 2.138 104 K HA 0.250 4.569 4.320 -0.000 0.000 0.251 104 K C 1.432 178.042 176.600 0.016 0.000 1.015 104 K CA -0.678 55.619 56.287 0.016 0.000 0.917 104 K CB 0.434 32.943 32.500 0.015 0.000 1.021 104 K HN 0.294 nan 8.250 nan 0.000 0.485 105 L N 1.194 122.426 121.223 0.015 0.000 2.046 105 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 105 L C 1.475 178.357 176.870 0.019 0.000 1.077 105 L CA 1.444 56.295 54.840 0.018 0.000 0.747 105 L CB -0.513 41.557 42.059 0.018 0.000 0.896 105 L HN 0.770 nan 8.230 nan 0.000 0.432 106 D N -1.456 118.954 120.400 0.016 0.000 2.392 106 D HA -0.181 4.459 4.640 -0.000 0.000 0.228 106 D C 1.753 178.063 176.300 0.017 0.000 1.003 106 D CA 0.645 54.654 54.000 0.016 0.000 0.917 106 D CB -0.168 40.639 40.800 0.013 0.000 0.890 106 D HN 0.405 nan 8.370 nan 0.000 0.532 107 Q N -0.369 119.442 119.800 0.019 0.000 2.373 107 Q HA 0.208 4.548 4.340 -0.000 0.000 0.210 107 Q C 0.559 176.573 176.000 0.023 0.000 0.913 107 Q CA -0.040 55.775 55.803 0.021 0.000 0.911 107 Q CB 0.724 29.476 28.738 0.023 0.000 1.040 107 Q HN 0.331 nan 8.270 nan 0.000 0.521 108 L N 4.261 125.498 121.223 0.023 0.000 2.360 108 L HA 0.191 4.531 4.340 -0.000 0.000 0.276 108 L C -2.056 174.829 176.870 0.025 0.000 1.121 108 L CA -1.659 53.196 54.840 0.026 0.000 0.845 108 L CB 0.447 42.523 42.059 0.028 0.000 1.143 108 L HN -0.047 nan 8.230 nan 0.000 0.452 109 P HA 0.276 nan 4.420 nan 0.000 0.282 109 P C -0.848 176.461 177.300 0.016 0.000 1.262 109 P CA -0.089 63.022 63.100 0.018 0.000 0.773 109 P CB 1.027 32.737 31.700 0.016 0.000 0.879 110 I N 3.740 124.318 120.570 0.013 0.000 2.410 110 I HA 0.244 4.414 4.170 -0.000 0.000 0.286 110 I C 1.448 177.567 176.117 0.003 0.000 1.009 110 I CA -0.557 60.750 61.300 0.011 0.000 1.111 110 I CB 2.054 40.065 38.000 0.018 0.000 1.262 110 I HN 0.164 nan 8.210 nan 0.000 0.443 111 K N 3.797 124.194 120.400 -0.004 0.000 2.217 111 K HA 0.215 4.535 4.320 -0.000 0.000 0.202 111 K C 0.942 177.536 176.600 -0.009 0.000 1.051 111 K CA 0.620 56.901 56.287 -0.009 0.000 0.952 111 K CB 0.092 32.582 32.500 -0.017 0.000 0.736 111 K HN 0.947 nan 8.250 nan 0.000 0.453 112 G N 0.921 109.717 108.800 -0.008 0.000 2.331 112 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.479 112 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.479 112 G C -1.749 173.142 174.900 -0.016 0.000 1.262 112 G CA -0.872 44.224 45.100 -0.007 0.000 1.029 112 G HN 0.035 nan 8.290 nan 0.000 0.487 113 D N 0.574 120.966 120.400 -0.014 0.000 2.339 113 D HA 0.549 5.189 4.640 -0.000 0.000 0.245 113 D C 0.310 176.586 176.300 -0.039 0.000 1.115 113 D CA 0.555 54.541 54.000 -0.023 0.000 0.917 113 D CB 1.110 41.904 40.800 -0.010 0.000 1.192 113 D HN 0.404 nan 8.370 nan 0.000 0.428 114 T N 1.554 116.073 114.554 -0.058 0.000 2.758 114 T HA 0.556 4.906 4.350 -0.000 0.000 0.285 114 T C 0.271 174.939 174.700 -0.054 0.000 0.981 114 T CA -0.478 61.583 62.100 -0.064 0.000 0.965 114 T CB 0.401 69.214 68.868 -0.092 0.000 0.927 114 T HN 0.147 nan 8.240 nan 0.000 0.448 115 I N 4.143 124.684 120.570 -0.048 0.000 2.439 115 I HA 0.441 4.611 4.170 -0.000 0.000 0.285 115 I C -0.578 175.502 176.117 -0.061 0.000 1.021 115 I CA -0.716 60.555 61.300 -0.049 0.000 1.091 115 I CB 1.606 39.582 38.000 -0.040 0.000 1.242 115 I HN 0.485 nan 8.210 nan 0.000 0.439 116 I N 5.410 125.938 120.570 -0.070 0.000 2.339 116 I HA 0.390 4.560 4.170 -0.000 0.000 0.290 116 I C 1.175 177.216 176.117 -0.128 0.000 0.994 116 I CA -0.228 61.018 61.300 -0.090 0.000 1.191 116 I CB 1.454 39.406 38.000 -0.079 0.000 1.343 116 I HN 0.658 nan 8.210 nan 0.000 0.458 117 G N 6.116 114.820 108.800 -0.160 0.000 2.466 117 G HA2 0.076 4.036 3.960 -0.000 0.000 0.279 117 G HA3 0.076 4.036 3.960 -0.000 0.000 0.279 117 G C 0.012 174.700 174.900 -0.352 0.000 1.410 117 G CA -0.503 44.453 45.100 -0.240 0.000 1.065 117 G HN 0.683 nan 8.290 nan 0.000 0.547 118 N N -0.469 117.862 118.700 -0.614 0.000 2.482 118 N HA 0.213 4.953 4.740 -0.000 0.000 0.279 118 N C -0.387 174.648 175.510 -0.791 0.000 1.182 118 N CA -0.271 52.282 53.050 -0.828 0.000 0.969 118 N CB 1.192 38.746 38.487 -1.554 0.000 1.201 118 N HN 0.547 nan 8.380 nan 0.000 0.523 119 D N -0.227 119.892 120.400 -0.468 0.000 2.702 119 D HA -0.167 4.473 4.640 -0.000 0.000 0.233 119 D C -1.344 174.885 176.300 -0.118 0.000 1.164 119 D CA 0.501 54.422 54.000 -0.133 0.000 0.638 119 D CB -0.727 40.062 40.800 -0.019 0.000 1.041 119 D HN 0.158 nan 8.370 nan 0.000 0.422 120 V N 1.093 120.941 119.914 -0.110 0.000 2.483 120 V HA 0.488 4.608 4.120 -0.000 0.000 0.295 120 V C 0.053 176.210 176.094 0.106 0.000 1.035 120 V CA -0.743 61.526 62.300 -0.052 0.000 0.896 120 V CB 1.539 33.289 31.823 -0.121 0.000 0.986 120 V HN 0.336 nan 8.190 nan 0.000 0.447 121 W N 7.121 128.376 121.300 -0.075 0.000 2.361 121 W HA 0.699 5.359 4.660 -0.000 0.000 0.314 121 W C -0.983 175.501 176.519 -0.058 0.000 1.041 121 W CA -1.693 55.622 57.345 -0.049 0.000 1.241 121 W CB 0.937 30.390 29.460 -0.010 0.000 1.279 121 W HN 0.374 nan 8.180 nan 0.000 0.436 122 I N 7.133 127.730 120.570 0.044 0.000 2.382 122 I HA 0.381 4.551 4.170 -0.000 0.000 0.286 122 I C 1.143 177.129 176.117 -0.219 0.000 1.002 122 I CA -0.912 60.290 61.300 -0.163 0.000 1.135 122 I CB 1.027 38.993 38.000 -0.055 0.000 1.288 122 I HN 0.561 nan 8.210 nan 0.000 0.448 123 G N 5.081 113.620 108.800 -0.435 0.000 2.683 123 G HA2 0.133 4.093 3.960 -0.000 0.000 0.260 123 G HA3 0.133 4.093 3.960 -0.000 0.000 0.260 123 G C -0.109 174.736 174.900 -0.090 0.000 1.238 123 G CA -0.601 44.316 45.100 -0.305 0.000 0.934 123 G HN 0.759 nan 8.290 nan 0.000 0.534 124 K N -0.414 119.967 120.400 -0.031 0.000 2.436 124 K HA 0.089 4.409 4.320 -0.000 0.000 0.275 124 K C -0.460 176.141 176.600 0.002 0.000 0.999 124 K CA 0.361 56.654 56.287 0.011 0.000 0.980 124 K CB 0.495 33.009 32.500 0.023 0.000 0.919 124 K HN 0.379 nan 8.250 nan 0.000 0.484 125 D N 0.043 120.463 120.400 0.033 0.000 2.911 125 D HA -0.139 4.501 4.640 -0.000 0.000 0.227 125 D C -0.573 175.731 176.300 0.006 0.000 1.164 125 D CA 0.771 54.787 54.000 0.026 0.000 0.782 125 D CB -1.234 39.575 40.800 0.014 0.000 1.094 125 D HN 0.336 nan 8.370 nan 0.000 0.425 126 V N 0.408 120.323 119.914 0.001 0.000 2.649 126 V HA 0.315 4.435 4.120 -0.000 0.000 0.292 126 V C 0.893 176.986 176.094 -0.003 0.000 1.055 126 V CA -0.503 61.785 62.300 -0.019 0.000 1.023 126 V CB 2.084 33.882 31.823 -0.043 0.000 0.992 126 V HN -0.060 nan 8.190 nan 0.000 0.480 127 V N 6.208 126.114 119.914 -0.014 0.000 2.384 127 V HA 0.460 4.580 4.120 -0.000 0.000 0.287 127 V C -0.185 175.896 176.094 -0.021 0.000 1.020 127 V CA -0.384 61.909 62.300 -0.012 0.000 0.850 127 V CB 1.556 33.373 31.823 -0.011 0.000 0.987 127 V HN 0.642 nan 8.190 nan 0.000 0.436 128 I N 5.971 126.528 120.570 -0.023 0.000 2.307 128 I HA 0.332 4.502 4.170 -0.000 0.000 0.289 128 I C 0.248 176.343 176.117 -0.036 0.000 1.021 128 I CA -0.233 61.048 61.300 -0.031 0.000 1.224 128 I CB 1.176 39.157 38.000 -0.031 0.000 1.376 128 I HN 0.413 nan 8.210 nan 0.000 0.470 129 M N 7.429 127.008 119.600 -0.034 0.000 2.226 129 M HA 0.299 4.779 4.480 -0.000 0.000 0.324 129 M C -2.207 174.067 176.300 -0.043 0.000 1.112 129 M CA -2.492 52.788 55.300 -0.034 0.000 1.176 129 M CB -0.675 31.906 32.600 -0.031 0.000 1.430 129 M HN 0.129 nan 8.290 nan 0.000 0.462 130 P HA 0.142 nan 4.420 nan 0.000 0.267 130 P C 0.415 177.688 177.300 -0.044 0.000 1.200 130 P CA 0.514 63.583 63.100 -0.052 0.000 0.772 130 P CB 0.240 31.912 31.700 -0.047 0.000 0.855 131 G N 0.707 109.478 108.800 -0.049 0.000 2.295 131 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.287 131 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.287 131 G C -0.120 174.759 174.900 -0.034 0.000 1.055 131 G CA -0.091 44.986 45.100 -0.037 0.000 0.922 131 G HN 0.470 nan 8.290 nan 0.000 0.503 132 V N -0.682 119.208 119.914 -0.040 0.000 2.881 132 V HA 0.747 4.867 4.120 -0.000 0.000 0.316 132 V C 0.385 176.456 176.094 -0.039 0.000 1.070 132 V CA -0.986 61.292 62.300 -0.037 0.000 0.976 132 V CB 2.204 34.004 31.823 -0.039 0.000 1.038 132 V HN 0.366 nan 8.190 nan 0.000 0.446 133 K N 2.729 123.108 120.400 -0.035 0.000 2.413 133 K HA 0.653 4.973 4.320 -0.000 0.000 0.257 133 K C -1.546 175.028 176.600 -0.043 0.000 0.946 133 K CA -0.524 55.740 56.287 -0.038 0.000 0.823 133 K CB 1.365 33.849 32.500 -0.027 0.000 1.109 133 K HN 0.634 nan 8.250 nan 0.000 0.427 134 I N 3.936 124.472 120.570 -0.057 0.000 2.390 134 I HA 0.245 4.415 4.170 -0.000 0.000 0.283 134 I C 0.875 176.938 176.117 -0.089 0.000 1.016 134 I CA -0.907 60.351 61.300 -0.069 0.000 1.151 134 I CB 1.552 39.505 38.000 -0.077 0.000 1.293 134 I HN 0.731 nan 8.210 nan 0.000 0.458 135 G N 4.738 113.492 108.800 -0.077 0.000 2.732 135 G HA2 0.019 3.979 3.960 -0.000 0.000 0.244 135 G HA3 0.019 3.979 3.960 -0.000 0.000 0.244 135 G C -0.117 174.677 174.900 -0.176 0.000 1.226 135 G CA -0.404 44.644 45.100 -0.087 0.000 0.860 135 G HN 0.564 nan 8.290 nan 0.000 0.583 136 D N -0.251 120.029 120.400 -0.199 0.000 2.424 136 D HA 0.333 4.973 4.640 -0.000 0.000 0.244 136 D C 1.398 177.304 176.300 -0.657 0.000 1.134 136 D CA 1.459 55.215 54.000 -0.406 0.000 0.881 136 D CB 0.976 41.611 40.800 -0.276 0.000 1.191 136 D HN 0.859 nan 8.370 nan 0.000 0.445 137 G N 1.010 109.357 108.800 -0.755 0.000 2.168 137 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.257 137 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.257 137 G C 0.509 175.074 174.900 -0.558 0.000 0.997 137 G CA 0.456 44.985 45.100 -0.953 0.000 0.708 137 G HN 0.811 nan 8.290 nan 0.000 0.520 138 A N -0.732 121.893 122.820 -0.325 0.000 2.287 138 A HA 0.823 5.143 4.320 -0.000 0.000 0.273 138 A C 0.243 177.787 177.584 -0.067 0.000 1.091 138 A CA -0.085 51.857 52.037 -0.159 0.000 0.817 138 A CB 0.661 19.584 19.000 -0.128 0.000 1.069 138 A HN 0.855 nan 8.150 nan 0.000 0.492 139 I N 0.975 121.512 120.570 -0.054 0.000 2.468 139 I HA 0.282 4.452 4.170 -0.000 0.000 0.285 139 I C -1.073 174.941 176.117 -0.171 0.000 1.039 139 I CA -0.579 60.685 61.300 -0.059 0.000 1.074 139 I CB 2.060 40.075 38.000 0.025 0.000 1.228 139 I HN 0.267 nan 8.210 nan 0.000 0.436 140 V N 5.512 125.275 119.914 -0.251 0.000 2.370 140 V HA 0.529 4.649 4.120 -0.000 0.000 0.279 140 V C 0.711 176.592 176.094 -0.354 0.000 1.029 140 V CA -0.637 61.519 62.300 -0.241 0.000 0.870 140 V CB 1.431 33.148 31.823 -0.177 0.000 0.984 140 V HN 0.823 nan 8.190 nan 0.000 0.451 141 A N 4.332 126.987 122.820 -0.275 0.000 2.445 141 A HA 0.667 4.987 4.320 -0.000 0.000 0.242 141 A C 0.909 178.355 177.584 -0.230 0.000 1.075 141 A CA 0.314 52.182 52.037 -0.281 0.000 0.777 141 A CB 0.191 19.083 19.000 -0.180 0.000 1.013 141 A HN 1.460 nan 8.150 nan 0.000 0.493 142 A N 2.238 124.923 122.820 -0.225 0.000 2.547 142 A HA 0.307 4.627 4.320 -0.000 0.000 0.233 142 A C 0.969 178.497 177.584 -0.094 0.000 1.067 142 A CA 0.545 52.496 52.037 -0.143 0.000 0.763 142 A CB -0.328 18.611 19.000 -0.101 0.000 1.007 142 A HN 1.327 nan 8.150 nan 0.000 0.506 143 N N -0.514 118.148 118.700 -0.063 0.000 2.725 143 N HA -0.143 4.597 4.740 -0.000 0.000 0.249 143 N C -0.149 175.331 175.510 -0.049 0.000 1.103 143 N CA 1.222 54.245 53.050 -0.044 0.000 0.707 143 N CB -1.319 37.147 38.487 -0.035 0.000 1.043 143 N HN 0.566 nan 8.380 nan 0.000 0.553 144 S N -0.288 115.375 115.700 -0.062 0.000 2.713 144 S HA 0.643 5.113 4.470 -0.000 0.000 0.283 144 S C 0.392 174.964 174.600 -0.046 0.000 1.161 144 S CA -0.490 57.674 58.200 -0.060 0.000 0.999 144 S CB 2.653 65.804 63.200 -0.082 0.000 1.039 144 S HN 0.062 nan 8.310 nan 0.000 0.548 145 V N 2.685 122.574 119.914 -0.042 0.000 2.445 145 V HA 0.250 4.370 4.120 -0.000 0.000 0.283 145 V C -0.761 175.311 176.094 -0.036 0.000 1.014 145 V CA -0.670 61.609 62.300 -0.034 0.000 0.852 145 V CB 1.506 33.312 31.823 -0.028 0.000 1.021 145 V HN 0.676 nan 8.190 nan 0.000 0.435 146 V N 6.115 126.006 119.914 -0.039 0.000 2.397 146 V HA 0.087 4.207 4.120 -0.000 0.000 0.262 146 V C 1.201 177.274 176.094 -0.035 0.000 1.047 146 V CA 0.303 62.579 62.300 -0.040 0.000 1.003 146 V CB 0.891 32.687 31.823 -0.044 0.000 1.037 146 V HN 0.778 nan 8.190 nan 0.000 0.480 147 V N 2.178 122.072 119.914 -0.032 0.000 3.307 147 V HA 0.265 4.385 4.120 -0.000 0.000 0.253 147 V C 0.643 176.720 176.094 -0.028 0.000 1.149 147 V CA 0.541 62.824 62.300 -0.029 0.000 1.112 147 V CB -0.678 31.129 31.823 -0.027 0.000 0.777 147 V HN 0.856 nan 8.190 nan 0.000 0.464 148 K N -0.454 119.930 120.400 -0.027 0.000 2.409 148 K HA 0.598 4.918 4.320 -0.000 0.000 0.252 148 K C -1.396 175.188 176.600 -0.027 0.000 1.036 148 K CA -0.926 55.346 56.287 -0.024 0.000 0.871 148 K CB 0.615 33.103 32.500 -0.020 0.000 1.374 148 K HN -0.089 nan 8.250 nan 0.000 0.459 149 D N 0.399 120.786 120.400 -0.023 0.000 2.419 149 D HA 0.142 4.782 4.640 -0.000 0.000 0.236 149 D C -0.250 176.036 176.300 -0.024 0.000 1.165 149 D CA 0.364 54.350 54.000 -0.023 0.000 0.882 149 D CB 0.379 41.170 40.800 -0.016 0.000 1.201 149 D HN 0.394 nan 8.370 nan 0.000 0.443 150 I N 1.125 121.678 120.570 -0.028 0.000 2.447 150 I HA 0.347 4.517 4.170 -0.000 0.000 0.287 150 I C 0.296 176.400 176.117 -0.021 0.000 1.023 150 I CA -0.953 60.330 61.300 -0.028 0.000 1.083 150 I CB 1.729 39.702 38.000 -0.044 0.000 1.245 150 I HN 0.326 nan 8.210 nan 0.000 0.434 151 A N 8.388 131.206 122.820 -0.003 0.000 2.429 151 A HA 0.471 4.790 4.320 -0.000 0.000 0.242 151 A C -2.409 175.186 177.584 0.019 0.000 1.088 151 A CA -0.772 51.276 52.037 0.018 0.000 0.784 151 A CB -0.555 18.467 19.000 0.035 0.000 1.038 151 A HN 0.402 nan 8.150 nan 0.000 0.501 152 P HA 0.201 nan 4.420 nan 0.000 0.272 152 P C -0.642 176.752 177.300 0.157 0.000 1.223 152 P CA 0.292 63.430 63.100 0.064 0.000 0.784 152 P CB -0.109 31.699 31.700 0.180 0.000 0.923 153 Y N -1.997 118.346 120.300 0.073 0.000 3.305 153 Y HA -0.224 4.326 4.550 -0.000 0.000 0.214 153 Y C 0.535 176.425 175.900 -0.017 0.000 1.185 153 Y CA 0.507 58.644 58.100 0.062 0.000 1.326 153 Y CB -1.610 36.954 38.460 0.172 0.000 1.367 153 Y HN 0.290 nan 8.280 nan 0.000 0.588 154 M N 0.556 120.176 119.600 0.033 0.000 2.436 154 M HA 0.455 4.935 4.480 -0.000 0.000 0.331 154 M C -0.358 175.919 176.300 -0.037 0.000 1.135 154 M CA -1.044 54.259 55.300 0.004 0.000 0.987 154 M CB 1.799 34.403 32.600 0.007 0.000 1.687 154 M HN 0.222 nan 8.290 nan 0.000 0.445 155 L N 2.765 123.961 121.223 -0.045 0.000 2.264 155 L HA 0.798 5.138 4.340 -0.000 0.000 0.289 155 L C -0.741 176.092 176.870 -0.062 0.000 1.044 155 L CA 0.092 54.895 54.840 -0.061 0.000 0.807 155 L CB 0.861 42.885 42.059 -0.058 0.000 1.192 155 L HN 0.786 nan 8.230 nan 0.000 0.425 156 A N 3.376 126.148 122.820 -0.080 0.000 2.380 156 A HA 1.003 5.322 4.320 -0.000 0.000 0.315 156 A C -0.219 177.310 177.584 -0.091 0.000 1.101 156 A CA -0.010 51.983 52.037 -0.073 0.000 0.771 156 A CB 1.544 20.504 19.000 -0.067 0.000 1.287 156 A HN 1.090 nan 8.150 nan 0.000 0.436 157 G N -1.235 107.521 108.800 -0.074 0.000 2.601 157 G HA2 0.839 4.799 3.960 -0.000 0.000 0.291 157 G HA3 0.839 4.799 3.960 -0.000 0.000 0.291 157 G C -0.182 174.683 174.900 -0.058 0.000 1.456 157 G CA 0.299 45.352 45.100 -0.078 0.000 0.804 157 G HN 2.519 nan 8.290 nan 0.000 0.499 158 G N -0.182 108.585 108.800 -0.056 0.000 2.434 158 G HA2 0.381 4.341 3.960 -0.000 0.000 0.671 158 G HA3 0.381 4.341 3.960 -0.000 0.000 0.671 158 G C -1.170 173.707 174.900 -0.039 0.000 1.280 158 G CA -0.009 45.066 45.100 -0.042 0.000 0.975 158 G HN 1.803 nan 8.290 nan 0.000 0.510 159 N N 1.136 119.817 118.700 -0.031 0.000 2.621 159 N HA 0.527 5.267 4.740 -0.000 0.000 0.271 159 N C -2.125 173.370 175.510 -0.024 0.000 1.181 159 N CA -1.016 52.017 53.050 -0.028 0.000 0.805 159 N CB 1.314 39.785 38.487 -0.025 0.000 1.351 159 N HN 0.677 nan 8.380 nan 0.000 0.539 160 P HA 0.307 nan 4.420 nan 0.000 0.271 160 P C -0.477 176.804 177.300 -0.031 0.000 1.216 160 P CA -0.501 62.583 63.100 -0.027 0.000 0.776 160 P CB 0.733 32.418 31.700 -0.024 0.000 0.881 161 A N 3.392 126.190 122.820 -0.036 0.000 2.524 161 A HA 0.154 4.474 4.320 -0.000 0.000 0.250 161 A C 0.276 177.838 177.584 -0.037 0.000 1.078 161 A CA 0.017 52.028 52.037 -0.042 0.000 0.761 161 A CB -0.580 18.389 19.000 -0.051 0.000 1.012 161 A HN 0.593 nan 8.150 nan 0.000 0.500 162 N N 1.639 120.317 118.700 -0.036 0.000 2.269 162 N HA 0.248 4.988 4.740 -0.000 0.000 0.304 162 N C -0.859 174.633 175.510 -0.031 0.000 1.072 162 N CA -0.493 52.539 53.050 -0.029 0.000 0.802 162 N CB 1.627 40.100 38.487 -0.024 0.000 1.348 162 N HN 0.735 nan 8.380 nan 0.000 0.484 163 E N 1.187 121.372 120.200 -0.025 0.000 2.415 163 E HA 0.061 4.411 4.350 -0.000 0.000 0.263 163 E C 0.692 177.279 176.600 -0.021 0.000 0.995 163 E CA 0.268 56.654 56.400 -0.024 0.000 0.915 163 E CB 1.058 30.750 29.700 -0.014 0.000 0.951 163 E HN 0.490 nan 8.360 nan 0.000 0.449 164 I N 2.625 123.180 120.570 -0.025 0.000 2.726 164 I HA 0.046 4.216 4.170 -0.000 0.000 0.243 164 I C 0.683 176.791 176.117 -0.015 0.000 1.082 164 I CA 0.455 61.742 61.300 -0.022 0.000 1.447 164 I CB 0.266 38.248 38.000 -0.029 0.000 1.250 164 I HN 0.387 nan 8.210 nan 0.000 0.453 165 K N 0.753 121.143 120.400 -0.017 0.000 2.551 165 K HA 0.326 4.646 4.320 -0.000 0.000 0.269 165 K C -1.336 175.256 176.600 -0.014 0.000 0.949 165 K CA -0.676 55.604 56.287 -0.011 0.000 0.849 165 K CB 1.635 34.129 32.500 -0.010 0.000 1.411 165 K HN -0.081 nan 8.250 nan 0.000 0.432 166 Q N 2.387 122.187 119.800 0.001 0.000 2.297 166 Q HA 0.113 4.453 4.340 -0.000 0.000 0.267 166 Q C 0.771 176.743 176.000 -0.046 0.000 1.006 166 Q CA 0.128 55.936 55.803 0.009 0.000 0.896 166 Q CB 0.986 29.752 28.738 0.045 0.000 1.186 166 Q HN 0.505 nan 8.270 nan 0.000 0.392 167 R N 2.205 122.630 120.500 -0.126 0.000 2.105 167 R HA -0.096 4.244 4.340 -0.000 0.000 0.239 167 R C -0.127 175.818 176.300 -0.592 0.000 1.135 167 R CA 1.277 57.115 56.100 -0.435 0.000 0.967 167 R CB 0.168 30.082 30.300 -0.644 0.000 0.861 167 R HN 0.445 nan 8.270 nan 0.000 0.442 168 F N -0.698 119.304 119.950 0.086 0.000 2.692 168 F HA 0.155 4.682 4.527 -0.000 0.000 0.320 168 F C -0.163 175.651 175.800 0.023 0.000 1.123 168 F CA -1.665 56.357 58.000 0.037 0.000 0.961 168 F CB 0.721 39.718 39.000 -0.005 0.000 1.383 168 F HN -0.069 nan 8.300 nan 0.000 0.483 169 D N 0.887 121.425 120.400 0.230 0.000 2.368 169 D HA -0.019 4.621 4.640 -0.000 0.000 0.240 169 D C 0.477 176.837 176.300 0.100 0.000 1.169 169 D CA -0.187 53.885 54.000 0.119 0.000 0.906 169 D CB 1.169 42.015 40.800 0.076 0.000 1.187 169 D HN 0.416 nan 8.370 nan 0.000 0.435 170 Q N 0.672 120.514 119.800 0.069 0.000 2.045 170 Q HA -0.192 4.148 4.340 -0.000 0.000 0.206 170 Q C 1.460 177.477 176.000 0.029 0.000 0.991 170 Q CA 1.414 57.251 55.803 0.055 0.000 0.851 170 Q CB -0.592 28.172 28.738 0.045 0.000 0.911 170 Q HN 0.635 nan 8.270 nan 0.000 0.418 171 D N -0.491 119.918 120.400 0.015 0.000 2.204 171 D HA -0.182 4.458 4.640 -0.000 0.000 0.189 171 D C 1.730 178.009 176.300 -0.036 0.000 1.006 171 D CA 2.251 56.246 54.000 -0.007 0.000 0.855 171 D CB -0.029 40.764 40.800 -0.011 0.000 0.946 171 D HN 0.280 nan 8.370 nan 0.000 0.448 172 T N 0.860 115.380 114.554 -0.057 0.000 2.652 172 T HA -0.142 4.208 4.350 -0.000 0.000 0.267 172 T C 2.268 176.871 174.700 -0.161 0.000 1.039 172 T CA 1.315 63.329 62.100 -0.144 0.000 1.153 172 T CB -0.349 68.375 68.868 -0.240 0.000 0.863 172 T HN 0.198 nan 8.240 nan 0.000 0.428 173 I N 1.529 122.041 120.570 -0.096 0.000 2.118 173 I HA -0.261 3.909 4.170 -0.000 0.000 0.241 173 I C 2.345 178.431 176.117 -0.052 0.000 1.070 173 I CA 1.577 62.804 61.300 -0.122 0.000 1.327 173 I CB -0.627 37.398 38.000 0.042 0.000 1.034 173 I HN 0.330 nan 8.210 nan 0.000 0.405 174 N N 0.162 118.859 118.700 -0.005 0.000 2.091 174 N HA -0.272 4.468 4.740 -0.000 0.000 0.193 174 N C 1.824 177.329 175.510 -0.008 0.000 1.021 174 N CA 1.489 54.546 53.050 0.012 0.000 0.862 174 N CB -0.141 38.353 38.487 0.013 0.000 1.018 174 N HN 0.508 nan 8.380 nan 0.000 0.429 175 Q N 0.482 120.258 119.800 -0.041 0.000 2.083 175 Q HA -0.030 4.310 4.340 -0.000 0.000 0.198 175 Q C 2.222 178.180 176.000 -0.070 0.000 0.969 175 Q CA 0.695 56.469 55.803 -0.048 0.000 0.838 175 Q CB -0.122 28.580 28.738 -0.061 0.000 0.900 175 Q HN 0.441 nan 8.270 nan 0.000 0.436 176 L N 0.678 121.831 121.223 -0.116 0.000 2.012 176 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 176 L C 2.263 179.100 176.870 -0.056 0.000 1.073 176 L CA 1.105 55.867 54.840 -0.130 0.000 0.748 176 L CB -0.294 41.579 42.059 -0.309 0.000 0.891 176 L HN 0.246 nan 8.230 nan 0.000 0.431 177 L N -0.843 120.414 121.223 0.055 0.000 2.456 177 L HA -0.186 4.154 4.340 -0.000 0.000 0.224 177 L C 1.935 178.825 176.870 0.033 0.000 1.148 177 L CA 0.564 55.498 54.840 0.156 0.000 0.825 177 L CB -0.378 41.802 42.059 0.203 0.000 0.937 177 L HN 0.284 nan 8.230 nan 0.000 0.450 178 D N 0.065 120.452 120.400 -0.020 0.000 2.269 178 D HA -0.006 4.634 4.640 -0.000 0.000 0.220 178 D C 2.247 178.510 176.300 -0.061 0.000 0.962 178 D CA 0.764 54.751 54.000 -0.022 0.000 0.884 178 D CB 0.251 41.050 40.800 -0.002 0.000 1.023 178 D HN 0.173 nan 8.370 nan 0.000 0.484 179 I N 0.902 121.419 120.570 -0.088 0.000 2.151 179 I HA -0.237 3.933 4.170 -0.000 0.000 0.243 179 I C 0.923 176.875 176.117 -0.276 0.000 1.080 179 I CA 1.040 62.307 61.300 -0.056 0.000 1.339 179 I CB -0.219 37.750 38.000 -0.050 0.000 1.039 179 I HN -0.018 nan 8.210 nan 0.000 0.409 180 K N 0.564 120.548 120.400 -0.693 0.000 3.096 180 K HA -0.213 4.107 4.320 -0.000 0.000 0.266 180 K C 0.821 176.476 176.600 -1.575 0.000 1.043 180 K CA 0.496 55.999 56.287 -1.307 0.000 0.758 180 K CB -1.362 30.767 32.500 -0.618 0.000 1.260 180 K HN 0.732 nan 8.250 nan 0.000 0.481 181 W N -0.118 120.174 121.300 -1.679 0.000 2.321 181 W HA -0.267 4.393 4.660 -0.000 0.000 0.285 181 W C 1.017 176.865 176.519 -1.118 0.000 1.213 181 W CA 1.498 57.558 57.345 -2.140 0.000 1.205 181 W CB -1.338 27.108 29.460 -1.690 0.000 1.134 181 W HN 0.515 nan 8.180 nan 0.000 0.549 182 W N 1.504 121.961 121.300 -1.404 0.000 2.611 182 W HA 0.041 4.701 4.660 -0.000 0.000 0.251 182 W C 1.430 177.798 176.519 -0.253 0.000 1.265 182 W CA 0.985 57.746 57.345 -0.973 0.000 1.295 182 W CB -1.719 27.185 29.460 -0.927 0.000 1.129 182 W HN -0.225 nan 8.180 nan 0.000 0.630 183 N N -0.638 117.956 118.700 -0.178 0.000 2.325 183 N HA -0.034 4.706 4.740 -0.000 0.000 0.182 183 N C 0.057 175.719 175.510 0.254 0.000 1.088 183 N CA 0.152 53.258 53.050 0.094 0.000 0.879 183 N CB -0.291 38.235 38.487 0.065 0.000 0.983 183 N HN -0.006 nan 8.380 nan 0.000 0.471 184 W N 2.781 124.121 121.300 0.066 0.000 2.148 184 W HA 0.188 4.848 4.660 -0.000 0.000 0.347 184 W C -1.814 174.776 176.519 0.119 0.000 1.288 184 W CA -2.028 55.365 57.345 0.081 0.000 1.252 184 W CB -1.136 28.378 29.460 0.090 0.000 1.156 184 W HN -0.050 nan 8.180 nan 0.000 0.580 185 P HA -0.056 nan 4.420 nan 0.000 0.265 185 P C 1.150 178.600 177.300 0.251 0.000 1.193 185 P CA 0.085 63.315 63.100 0.217 0.000 0.765 185 P CB 0.495 32.269 31.700 0.124 0.000 0.823 186 I N 2.579 123.294 120.570 0.242 0.000 2.113 186 I HA -0.342 3.828 4.170 -0.000 0.000 0.242 186 I C 1.280 177.500 176.117 0.173 0.000 1.064 186 I CA 2.027 63.469 61.300 0.237 0.000 1.320 186 I CB -0.215 37.930 38.000 0.241 0.000 1.028 186 I HN 0.245 nan 8.210 nan 0.000 0.406 187 D N 0.159 120.638 120.400 0.132 0.000 2.221 187 D HA -0.155 4.485 4.640 -0.000 0.000 0.204 187 D C 2.392 178.739 176.300 0.077 0.000 0.982 187 D CA 1.538 55.592 54.000 0.089 0.000 0.857 187 D CB -0.310 40.529 40.800 0.065 0.000 0.934 187 D HN 0.374 nan 8.370 nan 0.000 0.475 188 I N 0.536 121.164 120.570 0.097 0.000 2.353 188 I HA -0.099 4.071 4.170 -0.000 0.000 0.248 188 I C 2.513 178.725 176.117 0.158 0.000 1.119 188 I CA 0.282 61.619 61.300 0.060 0.000 1.417 188 I CB -0.724 37.263 38.000 -0.022 0.000 1.078 188 I HN 0.118 nan 8.210 nan 0.000 0.421 189 I N 0.467 121.196 120.570 0.265 0.000 2.394 189 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 189 I C 2.346 178.513 176.117 0.083 0.000 1.136 189 I CA 1.136 62.584 61.300 0.247 0.000 1.425 189 I CB -0.625 37.515 38.000 0.234 0.000 1.079 189 I HN 0.314 nan 8.210 nan 0.000 0.425 190 N N 0.890 119.635 118.700 0.075 0.000 2.348 190 N HA -0.175 4.565 4.740 -0.000 0.000 0.185 190 N C 1.330 176.848 175.510 0.014 0.000 1.019 190 N CA 1.193 54.263 53.050 0.033 0.000 0.880 190 N CB -0.013 38.502 38.487 0.047 0.000 0.965 190 N HN 0.539 nan 8.380 nan 0.000 0.437 191 E N -0.268 119.946 120.200 0.023 0.000 2.481 191 E HA 0.119 4.469 4.350 -0.000 0.000 0.198 191 E C 0.087 176.684 176.600 -0.005 0.000 1.027 191 E CA -0.000 56.401 56.400 0.003 0.000 0.900 191 E CB 0.336 30.034 29.700 -0.004 0.000 0.993 191 E HN 0.287 nan 8.360 nan 0.000 0.482 192 N N 0.294 118.999 118.700 0.008 0.000 2.241 192 N HA 0.167 4.907 4.740 -0.000 0.000 0.238 192 N C 1.273 176.725 175.510 -0.096 0.000 1.244 192 N CA 0.024 53.069 53.050 -0.008 0.000 0.880 192 N CB 0.806 39.353 38.487 0.101 0.000 1.179 192 N HN 0.117 nan 8.380 nan 0.000 0.513 193 I N 1.095 121.596 120.570 -0.116 0.000 2.118 193 I HA -0.291 3.879 4.170 -0.000 0.000 0.241 193 I C 1.709 177.713 176.117 -0.190 0.000 1.070 193 I CA 1.438 62.620 61.300 -0.196 0.000 1.327 193 I CB -0.071 37.842 38.000 -0.144 0.000 1.034 193 I HN 0.008 nan 8.210 nan 0.000 0.405 194 D N 1.122 121.448 120.400 -0.123 0.000 2.133 194 D HA -0.194 4.446 4.640 -0.000 0.000 0.195 194 D C 2.156 178.382 176.300 -0.125 0.000 0.997 194 D CA 1.371 55.306 54.000 -0.107 0.000 0.840 194 D CB -0.198 40.558 40.800 -0.073 0.000 0.947 194 D HN 0.403 nan 8.370 nan 0.000 0.452 195 K N 0.162 120.488 120.400 -0.124 0.000 2.097 195 K HA -0.058 4.262 4.320 -0.000 0.000 0.205 195 K C 2.353 178.834 176.600 -0.200 0.000 1.050 195 K CA 0.464 56.675 56.287 -0.125 0.000 0.938 195 K CB 0.026 32.477 32.500 -0.081 0.000 0.718 195 K HN 0.188 nan 8.250 nan 0.000 0.442 196 I N 1.112 121.496 120.570 -0.309 0.000 2.353 196 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 196 I C 2.078 177.967 176.117 -0.381 0.000 1.119 196 I CA 0.871 61.855 61.300 -0.527 0.000 1.417 196 I CB 0.008 37.433 38.000 -0.959 0.000 1.078 196 I HN 0.080 nan 8.210 nan 0.000 0.421 197 L N 0.593 121.651 121.223 -0.275 0.000 2.275 197 L HA -0.172 4.168 4.340 -0.000 0.000 0.215 197 L C 1.380 178.192 176.870 -0.097 0.000 1.119 197 L CA 1.084 55.823 54.840 -0.168 0.000 0.790 197 L CB -0.430 41.547 42.059 -0.136 0.000 0.919 197 L HN 0.449 nan 8.230 nan 0.000 0.443 198 D N -3.811 116.525 120.400 -0.108 0.000 2.469 198 D HA -0.017 4.623 4.640 -0.000 0.000 0.215 198 D C 0.462 176.699 176.300 -0.105 0.000 1.154 198 D CA -0.230 53.727 54.000 -0.072 0.000 0.832 198 D CB -0.081 40.682 40.800 -0.061 0.000 1.008 198 D HN -0.033 nan 8.370 nan 0.000 0.506 199 N N -0.349 118.261 118.700 -0.150 0.000 2.850 199 N HA -0.196 4.544 4.740 -0.000 0.000 0.249 199 N C 0.678 176.083 175.510 -0.176 0.000 1.060 199 N CA 1.050 53.976 53.050 -0.207 0.000 0.825 199 N CB -1.789 36.508 38.487 -0.318 0.000 1.132 199 N HN 0.359 nan 8.380 nan 0.000 0.564 200 S N -1.255 114.365 115.700 -0.133 0.000 2.603 200 S HA 0.133 4.603 4.470 -0.000 0.000 0.220 200 S C 1.828 176.379 174.600 -0.082 0.000 0.967 200 S CA 0.275 58.416 58.200 -0.098 0.000 0.920 200 S CB 0.036 63.190 63.200 -0.077 0.000 0.773 200 S HN 0.470 nan 8.310 nan 0.000 0.529 201 I N 1.544 122.055 120.570 -0.098 0.000 2.264 201 I HA -0.188 3.982 4.170 -0.000 0.000 0.248 201 I C 1.984 178.095 176.117 -0.009 0.000 1.111 201 I CA 1.383 62.658 61.300 -0.041 0.000 1.382 201 I CB -0.183 37.763 38.000 -0.091 0.000 1.060 201 I HN 0.335 nan 8.210 nan 0.000 0.418 202 I N 0.063 120.598 120.570 -0.058 0.000 2.248 202 I HA -0.351 3.819 4.170 -0.000 0.000 0.248 202 I C 2.709 178.808 176.117 -0.031 0.000 1.107 202 I CA 1.228 62.498 61.300 -0.050 0.000 1.373 202 I CB -0.599 37.343 38.000 -0.096 0.000 1.055 202 I HN 0.204 nan 8.210 nan 0.000 0.418 203 R N 0.539 121.015 120.500 -0.040 0.000 2.070 203 R HA -0.152 4.188 4.340 -0.000 0.000 0.233 203 R C 2.298 178.586 176.300 -0.021 0.000 1.137 203 R CA 1.483 57.564 56.100 -0.033 0.000 0.945 203 R CB -0.037 30.239 30.300 -0.039 0.000 0.845 203 R HN 0.389 nan 8.270 nan 0.000 0.430 204 E N 0.183 120.375 120.200 -0.014 0.000 2.012 204 E HA -0.098 4.251 4.350 -0.000 0.000 0.192 204 E C 2.374 178.970 176.600 -0.006 0.000 0.977 204 E CA 1.206 57.598 56.400 -0.014 0.000 0.832 204 E CB -1.003 28.688 29.700 -0.016 0.000 0.790 204 E HN 0.253 nan 8.360 nan 0.000 0.466 205 V N 2.774 122.701 119.914 0.023 0.000 2.428 205 V HA -0.239 3.881 4.120 -0.000 0.000 0.255 205 V C 1.973 178.085 176.094 0.031 0.000 1.080 205 V CA 2.921 65.242 62.300 0.035 0.000 1.083 205 V CB -1.361 30.582 31.823 0.199 0.000 0.665 205 V HN 0.165 nan 8.190 nan 0.000 0.461 206 I N 0.000 120.587 120.570 0.028 0.000 2.984 206 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 206 I CA 0.000 61.307 61.300 0.012 0.000 1.566 206 I CB 0.000 38.003 38.000 0.005 0.000 1.214 206 I HN 0.000 nan 8.210 nan 0.000 0.494