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 3bqu_1_D DATA FIRST_RESID 1 DATA SEQUENCE GVQLQQSGPE LVKPGASVKM ScKASGYSFT DYFMHWVKQS HGKSLDWIGY DATA SEQUENCE INCYTGATNY SQKFKGKATF TVDTSSNTAY MQFNSLTSED SAVYYcARTS DATA SEQUENCE IGYGSSPPFP YWGQGTLVTV SAAKTTPPSV YPLAPGSXXX XXXXSMVTLG DATA SEQUENCE cLVKGYFPEP VTVTWNSGSL SSGVHTFPAV LQSDLYTLSS SVTVPSSPRP DATA SEQUENCE SETVTcNVAH PASSTKVDKK IVPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.889 174.900 -0.019 0.000 0.946 1 G CA 0.000 45.107 45.100 0.012 0.000 0.502 2 V N 1.497 121.360 119.914 -0.086 0.000 2.788 2 V HA 0.384 4.504 4.120 0.000 0.000 0.307 2 V C 0.573 176.618 176.094 -0.082 0.000 1.069 2 V CA 0.544 62.734 62.300 -0.183 0.000 1.173 2 V CB 1.376 32.712 31.823 -0.811 0.000 0.925 2 V HN 0.918 nan 8.190 nan 0.000 0.492 3 Q N 3.991 123.778 119.800 -0.023 0.000 2.313 3 Q HA 0.446 4.786 4.340 0.000 0.000 0.255 3 Q C -1.973 174.047 176.000 0.034 0.000 0.944 3 Q CA -0.665 55.151 55.803 0.022 0.000 0.881 3 Q CB 1.662 30.408 28.738 0.013 0.000 1.375 3 Q HN 0.732 nan 8.270 nan 0.000 0.422 4 L N 4.241 125.498 121.223 0.057 0.000 2.277 4 L HA 0.408 4.748 4.340 0.000 0.000 0.284 4 L C -0.531 176.362 176.870 0.038 0.000 1.028 4 L CA -0.466 54.400 54.840 0.043 0.000 0.835 4 L CB 1.400 43.478 42.059 0.032 0.000 1.215 4 L HN 0.577 nan 8.230 nan 0.000 0.425 5 Q N 3.637 123.446 119.800 0.015 0.000 2.377 5 Q HA 0.305 4.645 4.340 0.000 0.000 0.249 5 Q C -0.718 175.298 176.000 0.026 0.000 1.005 5 Q CA -0.159 55.656 55.803 0.021 0.000 0.912 5 Q CB 1.436 30.176 28.738 0.003 0.000 1.223 5 Q HN 0.494 nan 8.270 nan 0.000 0.459 6 Q N 1.361 121.191 119.800 0.051 0.000 2.243 6 Q HA 0.263 4.603 4.340 0.000 0.000 0.252 6 Q C -0.158 175.892 176.000 0.083 0.000 0.909 6 Q CA -0.512 55.336 55.803 0.075 0.000 0.922 6 Q CB 1.403 30.196 28.738 0.092 0.000 1.215 6 Q HN 0.763 nan 8.270 nan 0.000 0.427 7 S N 1.250 117.015 115.700 0.110 0.000 2.563 7 S HA 0.131 4.601 4.470 0.000 0.000 0.269 7 S C 0.702 175.351 174.600 0.082 0.000 1.364 7 S CA -0.381 57.879 58.200 0.100 0.000 1.010 7 S CB 0.392 63.673 63.200 0.134 0.000 0.877 7 S HN 0.716 nan 8.310 nan 0.000 0.549 8 G N 0.742 109.577 108.800 0.058 0.000 2.631 8 G HA2 0.448 4.408 3.960 0.000 0.000 0.271 8 G HA3 0.448 4.408 3.960 0.000 0.000 0.271 8 G C -2.676 172.246 174.900 0.037 0.000 1.302 8 G CA -1.351 43.770 45.100 0.035 0.000 1.002 8 G HN 0.631 nan 8.290 nan 0.000 0.519 9 P HA 0.224 nan 4.420 nan 0.000 0.269 9 P C -0.411 176.892 177.300 0.004 0.000 1.215 9 P CA 0.136 63.236 63.100 -0.001 0.000 0.780 9 P CB 0.845 32.524 31.700 -0.034 0.000 0.898 10 E N 1.074 121.281 120.200 0.012 0.000 2.392 10 E HA 0.591 4.941 4.350 0.000 0.000 0.269 10 E C -1.234 175.364 176.600 -0.004 0.000 0.924 10 E CA -0.655 55.754 56.400 0.016 0.000 0.784 10 E CB 2.065 31.797 29.700 0.054 0.000 1.292 10 E HN 0.244 nan 8.360 nan 0.000 0.447 11 L N 1.685 122.908 121.223 -0.000 0.000 2.596 11 L HA 0.392 4.732 4.340 0.000 0.000 0.265 11 L C -1.473 175.413 176.870 0.027 0.000 0.962 11 L CA -0.656 54.183 54.840 -0.001 0.000 0.891 11 L CB 1.018 43.055 42.059 -0.036 0.000 1.248 11 L HN 0.426 nan 8.230 nan 0.000 0.410 12 V N 1.910 121.848 119.914 0.039 0.000 3.040 12 V HA 0.631 4.751 4.120 0.000 0.000 0.312 12 V C -0.351 175.774 176.094 0.052 0.000 1.115 12 V CA -1.073 61.252 62.300 0.042 0.000 0.998 12 V CB 2.138 33.981 31.823 0.033 0.000 1.042 12 V HN 0.845 nan 8.190 nan 0.000 0.433 13 K N 2.900 123.328 120.400 0.046 0.000 2.144 13 K HA 0.486 4.806 4.320 0.000 0.000 0.270 13 K C -2.406 174.212 176.600 0.031 0.000 1.005 13 K CA -2.083 54.231 56.287 0.045 0.000 0.932 13 K CB 1.321 33.844 32.500 0.038 0.000 1.021 13 K HN 0.681 nan 8.250 nan 0.000 0.462 14 P HA -0.090 nan 4.420 nan 0.000 0.261 14 P C 0.369 177.676 177.300 0.012 0.000 1.173 14 P CA 1.106 64.216 63.100 0.017 0.000 0.760 14 P CB 0.466 32.175 31.700 0.014 0.000 0.783 15 G N 1.463 110.268 108.800 0.009 0.000 2.217 15 G HA2 -0.162 3.798 3.960 0.000 0.000 0.246 15 G HA3 -0.162 3.798 3.960 0.000 0.000 0.246 15 G C 0.363 175.268 174.900 0.008 0.000 0.990 15 G CA 0.146 45.250 45.100 0.006 0.000 0.627 15 G HN 0.896 nan 8.290 nan 0.000 0.522 16 A N 0.130 122.957 122.820 0.013 0.000 2.287 16 A HA 0.820 5.140 4.320 0.000 0.000 0.273 16 A C 0.751 178.348 177.584 0.021 0.000 1.091 16 A CA 0.922 52.967 52.037 0.015 0.000 0.817 16 A CB 0.740 19.751 19.000 0.019 0.000 1.069 16 A HN 1.923 nan 8.150 nan 0.000 0.492 17 S N -0.330 115.381 115.700 0.019 0.000 2.501 17 S HA 0.672 5.142 4.470 0.000 0.000 0.301 17 S C -0.672 173.948 174.600 0.034 0.000 1.096 17 S CA -0.594 57.624 58.200 0.029 0.000 1.063 17 S CB 1.356 64.559 63.200 0.006 0.000 1.042 17 S HN 1.689 nan 8.310 nan 0.000 0.494 18 V N 1.923 121.873 119.914 0.060 0.000 2.789 18 V HA 0.742 4.862 4.120 0.000 0.000 0.311 18 V C -1.257 174.873 176.094 0.060 0.000 1.073 18 V CA -0.776 61.560 62.300 0.060 0.000 0.921 18 V CB 1.995 33.862 31.823 0.073 0.000 1.009 18 V HN 1.101 nan 8.190 nan 0.000 0.426 19 K N 7.150 127.576 120.400 0.044 0.000 2.463 19 K HA 0.705 5.025 4.320 0.000 0.000 0.255 19 K C -0.812 175.850 176.600 0.102 0.000 0.942 19 K CA -0.715 55.592 56.287 0.033 0.000 0.814 19 K CB 1.589 34.081 32.500 -0.014 0.000 1.122 19 K HN 0.867 nan 8.250 nan 0.000 0.425 20 M N 1.084 120.764 119.600 0.133 0.000 2.598 20 M HA 0.520 5.000 4.480 0.000 0.000 0.317 20 M C -0.440 176.086 176.300 0.377 0.000 1.179 20 M CA -0.719 54.727 55.300 0.243 0.000 0.936 20 M CB 1.912 34.682 32.600 0.284 0.000 1.713 20 M HN 0.486 nan 8.290 nan 0.000 0.460 21 S N 0.554 116.477 115.700 0.371 0.000 2.747 21 S HA 0.783 5.253 4.470 0.000 0.000 0.300 21 S C -0.721 174.020 174.600 0.234 0.000 1.121 21 S CA -0.746 57.608 58.200 0.256 0.000 0.995 21 S CB 1.908 65.177 63.200 0.114 0.000 1.113 21 S HN 1.030 nan 8.310 nan 0.000 0.547 22 c N 1.576 120.205 118.600 0.048 0.000 3.309 22 c HA 0.493 5.063 4.570 0.000 0.000 0.335 22 c C -0.547 173.508 174.090 -0.057 0.000 1.018 22 c CA -0.588 55.735 56.329 -0.011 0.000 1.326 22 c CB -0.796 41.636 42.510 -0.131 0.000 1.752 22 c HN 1.021 nan 8.230 nan 0.000 0.567 23 K N 3.406 123.763 120.400 -0.071 0.000 2.276 23 K HA 0.669 4.989 4.320 0.000 0.000 0.283 23 K C 0.318 176.872 176.600 -0.077 0.000 1.044 23 K CA 0.134 56.352 56.287 -0.113 0.000 0.944 23 K CB 1.081 33.516 32.500 -0.108 0.000 1.012 23 K HN 0.806 nan 8.250 nan 0.000 0.472 24 A N 2.697 125.450 122.820 -0.112 0.000 2.269 24 A HA 0.684 5.004 4.320 0.000 0.000 0.319 24 A C -0.928 176.509 177.584 -0.245 0.000 1.110 24 A CA -0.501 51.474 52.037 -0.104 0.000 0.847 24 A CB 1.219 20.211 19.000 -0.014 0.000 1.161 24 A HN 0.701 nan 8.150 nan 0.000 0.497 25 S N -1.686 113.851 115.700 -0.272 0.000 2.552 25 S HA 0.598 5.068 4.470 0.000 0.000 0.272 25 S C 0.294 174.775 174.600 -0.197 0.000 1.150 25 S CA 0.136 58.192 58.200 -0.240 0.000 0.849 25 S CB 1.471 64.596 63.200 -0.125 0.000 1.113 25 S HN 2.505 nan 8.310 nan 0.000 0.458 26 G N 0.557 109.265 108.800 -0.154 0.000 2.148 26 G HA2 -0.206 3.754 3.960 0.000 0.000 0.254 26 G HA3 -0.206 3.754 3.960 0.000 0.000 0.254 26 G C -0.352 174.554 174.900 0.010 0.000 0.981 26 G CA 1.297 46.359 45.100 -0.063 0.000 0.670 26 G HN 1.752 nan 8.290 nan 0.000 0.528 27 Y N -2.698 117.547 120.300 -0.092 0.000 2.750 27 Y HA 0.737 5.287 4.550 -0.000 0.000 0.335 27 Y C -0.243 175.662 175.900 0.009 0.000 1.252 27 Y CA -1.107 56.946 58.100 -0.079 0.000 1.064 27 Y CB 0.606 38.931 38.460 -0.226 0.000 1.321 27 Y HN 0.576 nan 8.280 nan 0.000 0.451 28 S N 2.386 118.291 115.700 0.342 0.000 2.423 28 S HA 0.137 4.607 4.470 0.000 0.000 0.302 28 S C 0.728 175.573 174.600 0.408 0.000 1.143 28 S CA -0.453 57.903 58.200 0.259 0.000 1.080 28 S CB -0.798 62.536 63.200 0.225 0.000 1.081 28 S HN 0.654 nan 8.310 nan 0.000 0.522 29 F N 5.030 124.962 119.950 -0.031 0.000 2.063 29 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 29 F C 2.609 178.537 175.800 0.214 0.000 1.109 29 F CA 2.581 60.611 58.000 0.050 0.000 1.212 29 F CB -0.958 37.982 39.000 -0.100 0.000 0.973 29 F HN 0.679 nan 8.300 nan 0.000 0.480 30 T N -2.935 111.696 114.554 0.129 0.000 3.163 30 T HA -0.053 4.297 4.350 0.000 0.000 0.260 30 T C 1.187 175.824 174.700 -0.105 0.000 1.156 30 T CA 0.944 63.049 62.100 0.009 0.000 1.072 30 T CB -0.488 68.513 68.868 0.221 0.000 0.937 30 T HN 0.257 nan 8.240 nan 0.000 0.528 31 D N -0.222 120.166 120.400 -0.019 0.000 2.354 31 D HA 0.187 4.827 4.640 0.000 0.000 0.209 31 D C -0.158 175.912 176.300 -0.383 0.000 1.015 31 D CA 0.391 54.275 54.000 -0.193 0.000 0.867 31 D CB 0.257 40.966 40.800 -0.151 0.000 0.933 31 D HN 0.464 nan 8.370 nan 0.000 0.520 32 Y N -1.031 119.136 120.300 -0.222 0.000 2.753 32 Y HA 0.485 5.035 4.550 0.000 0.000 0.324 32 Y C -0.224 175.463 175.900 -0.355 0.000 1.147 32 Y CA -1.175 56.801 58.100 -0.206 0.000 1.173 32 Y CB 0.748 39.094 38.460 -0.190 0.000 1.361 32 Y HN -0.351 nan 8.280 nan 0.000 0.545 33 F N 0.804 120.805 119.950 0.085 0.000 2.522 33 F HA 0.579 5.106 4.527 0.000 0.000 0.324 33 F C -0.389 175.462 175.800 0.086 0.000 1.077 33 F CA -0.820 57.210 58.000 0.050 0.000 0.944 33 F CB 1.844 40.859 39.000 0.026 0.000 1.175 33 F HN 0.184 nan 8.300 nan 0.000 0.468 34 M N 3.562 123.310 119.600 0.247 0.000 2.181 34 M HA 0.364 4.844 4.480 0.000 0.000 0.323 34 M C -1.070 175.279 176.300 0.082 0.000 1.004 34 M CA -0.055 55.285 55.300 0.067 0.000 0.941 34 M CB 0.791 33.353 32.600 -0.062 0.000 1.579 34 M HN 0.543 nan 8.290 nan 0.000 0.427 35 H N 2.176 121.071 119.070 -0.291 0.000 2.559 35 H HA 0.463 5.019 4.556 -0.000 0.000 0.343 35 H C -1.437 173.555 175.328 -0.560 0.000 1.209 35 H CA -0.672 55.214 56.048 -0.270 0.000 1.287 35 H CB 1.360 31.026 29.762 -0.160 0.000 1.650 35 H HN 0.662 nan 8.280 nan 0.000 0.567 36 W N 1.193 122.348 121.300 -0.241 0.000 2.554 36 W HA 0.396 5.056 4.660 -0.000 0.000 0.324 36 W C -1.106 175.413 176.519 -0.001 0.000 1.018 36 W CA -0.397 56.882 57.345 -0.111 0.000 1.243 36 W CB 1.276 30.688 29.460 -0.081 0.000 1.345 36 W HN 0.159 nan 8.180 nan 0.000 0.441 37 V N 3.525 123.613 119.914 0.289 0.000 2.547 37 V HA 0.481 4.601 4.120 0.000 0.000 0.299 37 V C -0.029 176.368 176.094 0.505 0.000 1.040 37 V CA -1.362 61.165 62.300 0.380 0.000 0.913 37 V CB 1.690 33.785 31.823 0.454 0.000 0.992 37 V HN 0.391 nan 8.190 nan 0.000 0.449 38 K N 3.131 123.792 120.400 0.435 0.000 2.203 38 K HA 0.606 4.926 4.320 0.000 0.000 0.251 38 K C -0.880 175.888 176.600 0.280 0.000 0.944 38 K CA -0.629 55.889 56.287 0.385 0.000 0.829 38 K CB 1.595 34.410 32.500 0.525 0.000 1.125 38 K HN 0.755 nan 8.250 nan 0.000 0.430 39 Q N 2.651 122.528 119.800 0.128 0.000 2.444 39 Q HA 0.221 4.561 4.340 0.000 0.000 0.251 39 Q C -1.316 174.717 176.000 0.054 0.000 0.939 39 Q CA -0.477 55.412 55.803 0.144 0.000 0.740 39 Q CB 1.602 30.476 28.738 0.227 0.000 1.308 39 Q HN 0.746 nan 8.270 nan 0.000 0.461 40 S N 1.507 117.259 115.700 0.087 0.000 2.569 40 S HA -0.063 4.407 4.470 0.000 0.000 0.274 40 S C 0.968 175.645 174.600 0.127 0.000 1.353 40 S CA -0.118 58.131 58.200 0.081 0.000 1.023 40 S CB 0.440 63.702 63.200 0.103 0.000 0.876 40 S HN 0.777 nan 8.310 nan 0.000 0.540 41 H N 1.407 120.483 119.070 0.010 0.000 2.394 41 H HA -0.182 4.374 4.556 0.000 0.000 0.297 41 H C 2.165 177.511 175.328 0.030 0.000 1.113 41 H CA 1.144 57.203 56.048 0.019 0.000 1.277 41 H CB -0.409 29.370 29.762 0.030 0.000 1.370 41 H HN 0.769 nan 8.280 nan 0.000 0.506 42 G N -0.141 108.719 108.800 0.100 0.000 2.462 42 G HA2 -0.209 3.751 3.960 0.000 0.000 0.220 42 G HA3 -0.209 3.751 3.960 0.000 0.000 0.220 42 G C 0.172 175.095 174.900 0.039 0.000 1.121 42 G CA 0.755 45.867 45.100 0.019 0.000 0.758 42 G HN 0.324 nan 8.290 nan 0.000 0.559 43 K N -0.330 120.116 120.400 0.077 0.000 3.131 43 K HA -0.116 4.204 4.320 0.000 0.000 0.259 43 K C 0.573 177.219 176.600 0.076 0.000 1.223 43 K CA 0.777 57.109 56.287 0.074 0.000 0.773 43 K CB -2.015 30.513 32.500 0.047 0.000 1.452 43 K HN 0.654 nan 8.250 nan 0.000 0.503 44 S N -0.673 115.087 115.700 0.101 0.000 2.397 44 S HA 0.813 5.283 4.470 0.000 0.000 0.261 44 S C -0.009 174.678 174.600 0.145 0.000 1.151 44 S CA -0.800 57.469 58.200 0.116 0.000 1.022 44 S CB 1.409 64.689 63.200 0.132 0.000 1.187 44 S HN 0.265 nan 8.310 nan 0.000 0.473 45 L N 1.384 122.720 121.223 0.189 0.000 3.007 45 L HA 0.433 4.773 4.340 0.000 0.000 0.237 45 L C -2.230 174.820 176.870 0.302 0.000 0.965 45 L CA -0.073 54.910 54.840 0.239 0.000 1.116 45 L CB 0.864 43.042 42.059 0.199 0.000 1.491 45 L HN 0.657 nan 8.230 nan 0.000 0.565 46 D N 1.595 122.205 120.400 0.350 0.000 2.225 46 D HA 0.414 5.054 4.640 0.000 0.000 0.249 46 D C -0.967 175.583 176.300 0.417 0.000 1.052 46 D CA 0.327 54.579 54.000 0.420 0.000 0.909 46 D CB 1.087 42.214 40.800 0.545 0.000 1.186 46 D HN 0.367 nan 8.370 nan 0.000 0.431 47 W N 2.613 124.049 121.300 0.226 0.000 2.390 47 W HA 0.394 5.054 4.660 -0.000 0.000 0.312 47 W C -0.066 176.439 176.519 -0.022 0.000 1.123 47 W CA -0.531 56.911 57.345 0.162 0.000 1.202 47 W CB 0.520 30.118 29.460 0.230 0.000 1.251 47 W HN 0.417 nan 8.180 nan 0.000 0.511 48 I N 4.462 124.624 120.570 -0.680 0.000 3.616 48 I HA 0.405 4.575 4.170 0.000 0.000 0.296 48 I C 1.270 176.884 176.117 -0.838 0.000 1.226 48 I CA 0.721 61.514 61.300 -0.845 0.000 1.394 48 I CB -0.148 37.546 38.000 -0.509 0.000 1.171 48 I HN 0.630 nan 8.210 nan 0.000 0.442 49 G N 0.462 108.446 108.800 -1.360 0.000 2.340 49 G HA2 0.129 4.089 3.960 0.000 0.000 0.282 49 G HA3 0.129 4.089 3.960 0.000 0.000 0.282 49 G C -1.869 172.688 174.900 -0.571 0.000 1.312 49 G CA -0.332 44.052 45.100 -1.192 0.000 0.942 49 G HN 0.099 nan 8.290 nan 0.000 0.495 50 Y N -1.785 118.270 120.300 -0.408 0.000 2.677 50 Y HA 0.901 5.451 4.550 0.000 0.000 0.334 50 Y C -1.077 174.657 175.900 -0.277 0.000 1.154 50 Y CA -2.015 55.777 58.100 -0.513 0.000 1.070 50 Y CB 1.325 39.367 38.460 -0.698 0.000 1.294 50 Y HN 1.133 nan 8.280 nan 0.000 0.475 51 I N 1.064 121.797 120.570 0.271 0.000 2.865 51 I HA 0.438 4.608 4.170 0.000 0.000 0.302 51 I C 0.236 176.599 176.117 0.409 0.000 1.140 51 I CA -0.733 60.741 61.300 0.290 0.000 1.021 51 I CB 2.166 40.240 38.000 0.122 0.000 1.233 51 I HN 0.899 nan 8.210 nan 0.000 0.427 52 N N 3.120 121.975 118.700 0.258 0.000 2.409 52 N HA -0.094 4.646 4.740 0.000 0.000 0.179 52 N C 1.010 176.297 175.510 -0.373 0.000 1.032 52 N CA 1.299 54.252 53.050 -0.162 0.000 0.898 52 N CB 0.055 38.561 38.487 0.031 0.000 0.971 52 N HN 0.875 nan 8.380 nan 0.000 0.441 53 C N -1.504 117.695 119.300 -0.169 0.000 5.812 53 C HA -0.246 4.214 4.460 0.000 0.000 0.320 53 C C 1.435 176.372 174.990 -0.088 0.000 2.365 53 C CA 1.161 60.006 59.018 -0.289 0.000 2.127 53 C CB -2.283 25.060 27.740 -0.662 0.000 3.138 53 C HN 0.705 nan 8.230 nan 0.000 0.317 54 Y N -0.242 119.941 120.300 -0.196 0.000 2.583 54 Y HA 0.213 4.763 4.550 -0.000 0.000 0.270 54 Y C 2.336 178.221 175.900 -0.026 0.000 1.113 54 Y CA 1.966 60.009 58.100 -0.094 0.000 1.307 54 Y CB -0.568 37.806 38.460 -0.143 0.000 1.369 54 Y HN 0.177 nan 8.280 nan 0.000 0.506 55 T N -0.868 113.581 114.554 -0.174 0.000 3.081 55 T HA 0.231 4.581 4.350 0.000 0.000 0.255 55 T C 1.443 176.107 174.700 -0.061 0.000 1.113 55 T CA 1.196 63.172 62.100 -0.207 0.000 1.082 55 T CB -0.783 68.058 68.868 -0.045 0.000 0.939 55 T HN 0.805 nan 8.240 nan 0.000 0.506 56 G N 0.904 109.707 108.800 0.006 0.000 2.199 56 G HA2 -0.152 3.808 3.960 0.000 0.000 0.254 56 G HA3 -0.152 3.808 3.960 0.000 0.000 0.254 56 G C 0.404 175.370 174.900 0.110 0.000 0.982 56 G CA 0.144 45.284 45.100 0.066 0.000 0.632 56 G HN 1.048 nan 8.290 nan 0.000 0.529 57 A N -0.317 122.580 122.820 0.128 0.000 2.555 57 A HA 0.575 4.895 4.320 0.000 0.000 0.233 57 A C 0.697 178.410 177.584 0.215 0.000 1.060 57 A CA 1.983 54.124 52.037 0.172 0.000 0.759 57 A CB 0.386 19.518 19.000 0.221 0.000 0.995 57 A HN 1.593 nan 8.150 nan 0.000 0.506 58 T N 1.189 115.820 114.554 0.127 0.000 2.864 58 T HA 0.566 4.916 4.350 0.000 0.000 0.299 58 T C -1.271 173.269 174.700 -0.267 0.000 1.166 58 T CA -0.798 61.285 62.100 -0.029 0.000 1.007 58 T CB 1.140 69.975 68.868 -0.055 0.000 1.219 58 T HN 0.889 nan 8.240 nan 0.000 0.506 59 N N 1.866 120.130 118.700 -0.727 0.000 2.324 59 N HA 0.367 5.107 4.740 0.000 0.000 0.285 59 N C -1.873 173.129 175.510 -0.848 0.000 1.076 59 N CA -0.266 52.358 53.050 -0.709 0.000 0.864 59 N CB 1.705 39.677 38.487 -0.858 0.000 1.632 59 N HN 0.597 nan 8.380 nan 0.000 0.478 60 Y N 0.037 120.159 120.300 -0.297 0.000 2.730 60 Y HA 0.480 5.030 4.550 0.000 0.000 0.325 60 Y C 0.727 176.461 175.900 -0.278 0.000 1.132 60 Y CA -0.816 57.060 58.100 -0.373 0.000 1.206 60 Y CB 1.059 39.315 38.460 -0.340 0.000 1.390 60 Y HN 0.400 nan 8.280 nan 0.000 0.555 61 S N 0.047 115.724 115.700 -0.038 0.000 2.462 61 S HA 0.157 4.627 4.470 0.000 0.000 0.294 61 S C 0.543 175.278 174.600 0.224 0.000 1.144 61 S CA -0.595 57.717 58.200 0.187 0.000 1.088 61 S CB 1.244 64.618 63.200 0.290 0.000 1.009 61 S HN 0.684 nan 8.310 nan 0.000 0.484 62 Q N 3.037 122.960 119.800 0.205 0.000 2.389 62 Q HA -0.155 4.185 4.340 0.000 0.000 0.213 62 Q C 1.803 177.866 176.000 0.106 0.000 0.989 62 Q CA 1.692 57.573 55.803 0.130 0.000 0.891 62 Q CB -0.049 28.760 28.738 0.118 0.000 0.923 62 Q HN 0.728 nan 8.270 nan 0.000 0.455 63 K N -1.202 119.300 120.400 0.169 0.000 2.044 63 K HA -0.059 4.261 4.320 0.000 0.000 0.204 63 K C 0.909 177.477 176.600 -0.052 0.000 1.049 63 K CA 0.957 57.281 56.287 0.061 0.000 0.945 63 K CB 0.025 32.580 32.500 0.091 0.000 0.724 63 K HN 0.199 nan 8.250 nan 0.000 0.440 64 F N 1.952 121.914 119.950 0.020 0.000 2.789 64 F HA 0.169 4.696 4.527 0.000 0.000 0.300 64 F C 0.467 176.154 175.800 -0.188 0.000 1.132 64 F CA 0.080 58.061 58.000 -0.031 0.000 1.404 64 F CB -0.030 38.956 39.000 -0.024 0.000 1.114 64 F HN -0.218 nan 8.300 nan 0.000 0.584 65 K N 0.224 120.601 120.400 -0.038 0.000 2.559 65 K HA 0.113 4.433 4.320 0.000 0.000 0.279 65 K C 1.482 177.930 176.600 -0.253 0.000 0.967 65 K CA 0.995 57.143 56.287 -0.231 0.000 1.000 65 K CB -0.174 32.249 32.500 -0.128 0.000 0.890 65 K HN 0.358 nan 8.250 nan 0.000 0.501 66 G N 1.794 110.374 108.800 -0.367 0.000 2.480 66 G HA2 -0.429 3.531 3.960 0.000 0.000 0.246 66 G HA3 -0.429 3.531 3.960 0.000 0.000 0.246 66 G C 1.116 175.859 174.900 -0.262 0.000 1.073 66 G CA 1.105 46.040 45.100 -0.274 0.000 0.643 66 G HN 0.656 nan 8.290 nan 0.000 0.525 67 K N 1.081 121.340 120.400 -0.234 0.000 2.128 67 K HA 0.608 4.928 4.320 0.000 0.000 0.202 67 K C 1.442 177.828 176.600 -0.357 0.000 1.050 67 K CA 1.262 57.458 56.287 -0.151 0.000 0.966 67 K CB -0.059 32.465 32.500 0.039 0.000 0.759 67 K HN 0.849 nan 8.250 nan 0.000 0.454 68 A N 0.578 123.049 122.820 -0.583 0.000 2.301 68 A HA 0.472 4.792 4.320 0.000 0.000 0.312 68 A C -0.977 176.035 177.584 -0.953 0.000 1.182 68 A CA -0.426 51.055 52.037 -0.925 0.000 0.826 68 A CB 1.177 19.613 19.000 -0.939 0.000 1.134 68 A HN 0.224 nan 8.150 nan 0.000 0.501 69 T N 3.141 117.246 114.554 -0.750 0.000 2.985 69 T HA 0.464 4.814 4.350 0.000 0.000 0.315 69 T C -0.915 173.614 174.700 -0.285 0.000 1.001 69 T CA -0.139 61.671 62.100 -0.482 0.000 1.016 69 T CB -0.106 68.570 68.868 -0.320 0.000 0.993 69 T HN 0.348 nan 8.240 nan 0.000 0.454 70 F N 2.090 122.065 119.950 0.042 0.000 2.389 70 F HA 0.624 5.151 4.527 0.000 0.000 0.337 70 F C 1.265 177.076 175.800 0.019 0.000 1.112 70 F CA -0.611 57.336 58.000 -0.089 0.000 1.192 70 F CB 0.778 39.703 39.000 -0.124 0.000 1.185 70 F HN 0.333 nan 8.300 nan 0.000 0.552 71 T N 1.681 116.411 114.554 0.294 0.000 2.900 71 T HA 0.642 4.992 4.350 0.000 0.000 0.303 71 T C -1.366 173.553 174.700 0.366 0.000 1.142 71 T CA -0.676 61.589 62.100 0.274 0.000 1.007 71 T CB 2.376 71.375 68.868 0.219 0.000 1.156 71 T HN 0.455 nan 8.240 nan 0.000 0.490 72 V N 1.088 121.198 119.914 0.328 0.000 3.049 72 V HA 0.714 4.834 4.120 0.000 0.000 0.309 72 V C -1.799 174.482 176.094 0.311 0.000 1.148 72 V CA -0.719 61.790 62.300 0.348 0.000 0.990 72 V CB 2.458 34.471 31.823 0.318 0.000 1.039 72 V HN 1.000 nan 8.190 nan 0.000 0.430 73 D N 2.101 122.659 120.400 0.264 0.000 2.421 73 D HA 0.408 5.048 4.640 0.000 0.000 0.254 73 D C 0.823 177.134 176.300 0.018 0.000 1.238 73 D CA -0.041 54.055 54.000 0.161 0.000 0.919 73 D CB 2.039 42.969 40.800 0.217 0.000 1.152 73 D HN 0.499 nan 8.370 nan 0.000 0.552 74 T N 0.734 115.344 114.554 0.093 0.000 2.788 74 T HA -0.166 4.184 4.350 0.000 0.000 0.268 74 T C 1.966 176.634 174.700 -0.053 0.000 1.044 74 T CA 1.667 63.811 62.100 0.074 0.000 1.139 74 T CB -0.148 68.803 68.868 0.140 0.000 0.867 74 T HN 0.534 nan 8.240 nan 0.000 0.454 75 S N 1.750 117.430 115.700 -0.033 0.000 2.442 75 S HA -0.067 4.403 4.470 0.000 0.000 0.236 75 S C 1.921 176.461 174.600 -0.100 0.000 1.007 75 S CA 1.148 59.320 58.200 -0.047 0.000 0.965 75 S CB -0.359 62.831 63.200 -0.016 0.000 0.773 75 S HN 0.578 nan 8.310 nan 0.000 0.504 76 S N 0.447 116.055 115.700 -0.153 0.000 2.701 76 S HA 0.305 4.775 4.470 0.000 0.000 0.242 76 S C 0.094 174.463 174.600 -0.384 0.000 1.025 76 S CA -0.391 57.694 58.200 -0.192 0.000 1.016 76 S CB -1.030 62.112 63.200 -0.098 0.000 0.977 76 S HN 0.578 nan 8.310 nan 0.000 0.546 77 N N 1.394 119.697 118.700 -0.661 0.000 2.705 77 N HA -0.124 4.616 4.740 0.000 0.000 0.255 77 N C -1.130 173.691 175.510 -1.148 0.000 1.008 77 N CA 0.871 53.062 53.050 -1.432 0.000 0.742 77 N CB -1.189 36.784 38.487 -0.856 0.000 0.906 77 N HN 0.476 nan 8.380 nan 0.000 0.541 78 T N 0.057 114.136 114.554 -0.793 0.000 2.861 78 T HA 0.684 5.034 4.350 0.000 0.000 0.287 78 T C -0.089 174.454 174.700 -0.263 0.000 1.003 78 T CA -0.561 61.270 62.100 -0.448 0.000 0.977 78 T CB 2.079 70.669 68.868 -0.462 0.000 0.996 78 T HN 0.313 nan 8.240 nan 0.000 0.448 79 A N 2.588 125.328 122.820 -0.134 0.000 2.324 79 A HA 0.848 5.168 4.320 0.000 0.000 0.330 79 A C -1.530 176.058 177.584 0.007 0.000 1.165 79 A CA -0.598 51.513 52.037 0.123 0.000 0.813 79 A CB 0.592 19.787 19.000 0.326 0.000 1.197 79 A HN 0.776 nan 8.150 nan 0.000 0.484 80 Y N -0.018 120.503 120.300 0.368 0.000 2.602 80 Y HA 0.731 5.281 4.550 -0.000 0.000 0.342 80 Y C -0.005 175.788 175.900 -0.179 0.000 1.029 80 Y CA -0.854 57.343 58.100 0.163 0.000 1.080 80 Y CB 2.398 40.905 38.460 0.078 0.000 1.284 80 Y HN 0.705 nan 8.280 nan 0.000 0.485 81 M N 2.306 121.740 119.600 -0.277 0.000 2.224 81 M HA 0.388 4.868 4.480 0.000 0.000 0.281 81 M C -1.938 174.148 176.300 -0.357 0.000 1.025 81 M CA -0.672 54.257 55.300 -0.619 0.000 0.954 81 M CB 1.657 33.356 32.600 -1.502 0.000 1.639 81 M HN 0.720 nan 8.290 nan 0.000 0.461 82 Q N 3.303 122.897 119.800 -0.344 0.000 2.290 82 Q HA 0.538 4.878 4.340 0.000 0.000 0.259 82 Q C -2.178 173.611 176.000 -0.352 0.000 0.941 82 Q CA 0.074 55.726 55.803 -0.251 0.000 0.912 82 Q CB 1.036 29.654 28.738 -0.200 0.000 1.244 82 Q HN 0.654 nan 8.270 nan 0.000 0.441 83 F N 3.552 123.391 119.950 -0.185 0.000 2.467 83 F HA 0.548 5.075 4.527 0.000 0.000 0.336 83 F C -0.216 175.516 175.800 -0.112 0.000 1.123 83 F CA -0.592 57.308 58.000 -0.167 0.000 0.964 83 F CB 1.414 40.305 39.000 -0.182 0.000 1.136 83 F HN 0.559 nan 8.300 nan 0.000 0.447 84 N N 0.817 119.610 118.700 0.154 0.000 2.453 84 N HA 0.261 5.001 4.740 0.000 0.000 0.290 84 N C -0.705 174.847 175.510 0.070 0.000 1.250 84 N CA -0.744 52.343 53.050 0.061 0.000 0.815 84 N CB 1.625 40.101 38.487 -0.018 0.000 1.381 84 N HN 0.420 nan 8.380 nan 0.000 0.510 85 S N -0.019 115.698 115.700 0.027 0.000 3.447 85 S HA -0.171 4.299 4.470 0.000 0.000 0.371 85 S C 0.077 174.690 174.600 0.022 0.000 0.951 85 S CA 0.159 58.368 58.200 0.015 0.000 1.269 85 S CB -1.577 61.623 63.200 0.002 0.000 0.919 85 S HN 0.354 nan 8.310 nan 0.000 0.516 86 L N 1.693 122.927 121.223 0.018 0.000 2.367 86 L HA 0.367 4.707 4.340 0.000 0.000 0.275 86 L C 1.332 178.199 176.870 -0.006 0.000 1.129 86 L CA -0.105 54.730 54.840 -0.008 0.000 0.839 86 L CB 0.712 42.757 42.059 -0.024 0.000 1.133 86 L HN 0.560 nan 8.230 nan 0.000 0.453 87 T N -2.049 112.497 114.554 -0.013 0.000 2.819 87 T HA 0.219 4.569 4.350 0.000 0.000 0.271 87 T C 1.081 175.783 174.700 0.004 0.000 0.986 87 T CA -0.029 62.069 62.100 -0.003 0.000 0.989 87 T CB 1.291 70.155 68.868 -0.007 0.000 1.396 87 T HN 0.556 nan 8.240 nan 0.000 0.597 88 S N -0.933 114.775 115.700 0.013 0.000 2.489 88 S HA 0.036 4.506 4.470 0.000 0.000 0.228 88 S C 1.383 175.999 174.600 0.026 0.000 0.995 88 S CA 0.300 58.515 58.200 0.025 0.000 0.934 88 S CB -0.657 62.561 63.200 0.029 0.000 0.771 88 S HN 0.754 nan 8.310 nan 0.000 0.522 89 E N 1.119 121.328 120.200 0.016 0.000 2.435 89 E HA -0.004 4.346 4.350 0.000 0.000 0.195 89 E C 0.858 177.472 176.600 0.023 0.000 1.029 89 E CA 0.525 56.938 56.400 0.021 0.000 0.865 89 E CB 0.003 29.710 29.700 0.011 0.000 0.833 89 E HN 0.556 nan 8.360 nan 0.000 0.510 90 D N 0.610 121.014 120.400 0.006 0.000 2.289 90 D HA -0.012 4.628 4.640 0.000 0.000 0.207 90 D C 0.215 176.517 176.300 0.004 0.000 0.966 90 D CA 0.390 54.393 54.000 0.005 0.000 0.868 90 D CB 0.187 40.927 40.800 -0.100 0.000 0.943 90 D HN -0.091 nan 8.370 nan 0.000 0.514 91 S N 1.116 116.813 115.700 -0.006 0.000 2.898 91 S HA 0.330 4.800 4.470 0.000 0.000 0.324 91 S C 0.285 174.830 174.600 -0.092 0.000 1.171 91 S CA -0.299 57.885 58.200 -0.026 0.000 1.288 91 S CB 0.089 63.298 63.200 0.016 0.000 1.490 91 S HN 0.279 nan 8.310 nan 0.000 0.570 92 A N 2.924 125.602 122.820 -0.236 0.000 2.534 92 A HA 0.784 5.104 4.320 0.000 0.000 0.300 92 A C -1.063 176.225 177.584 -0.494 0.000 1.223 92 A CA -0.683 51.159 52.037 -0.326 0.000 0.666 92 A CB 0.909 19.713 19.000 -0.326 0.000 1.316 92 A HN 0.361 nan 8.150 nan 0.000 0.468 93 V N 1.166 120.816 119.914 -0.440 0.000 2.350 93 V HA 0.394 4.514 4.120 0.000 0.000 0.276 93 V C -1.435 174.354 176.094 -0.509 0.000 1.028 93 V CA -0.150 61.889 62.300 -0.435 0.000 0.860 93 V CB 0.303 31.915 31.823 -0.353 0.000 0.990 93 V HN 0.594 nan 8.190 nan 0.000 0.453 94 Y N 4.862 125.106 120.300 -0.093 0.000 2.326 94 Y HA 0.585 5.135 4.550 0.000 0.000 0.337 94 Y C -0.087 175.811 175.900 -0.003 0.000 1.023 94 Y CA -0.588 57.568 58.100 0.093 0.000 1.143 94 Y CB 0.736 39.382 38.460 0.310 0.000 1.183 94 Y HN 0.515 nan 8.280 nan 0.000 0.485 95 Y N 1.274 121.801 120.300 0.377 0.000 2.568 95 Y HA 0.627 5.177 4.550 -0.000 0.000 0.327 95 Y C -0.049 175.788 175.900 -0.106 0.000 1.163 95 Y CA -1.575 56.644 58.100 0.199 0.000 1.219 95 Y CB 1.584 40.252 38.460 0.347 0.000 1.308 95 Y HN 0.656 nan 8.280 nan 0.000 0.503 96 c N 0.458 118.955 118.600 -0.172 0.000 2.432 96 c HA 0.966 5.536 4.570 0.000 0.000 0.334 96 c C -0.535 173.211 174.090 -0.574 0.000 1.155 96 c CA -0.977 54.889 56.329 -0.773 0.000 1.335 96 c CB -0.214 41.558 42.510 -1.230 0.000 1.964 96 c HN 0.966 nan 8.230 nan 0.000 0.444 97 A N 4.158 126.494 122.820 -0.807 0.000 2.350 97 A HA 0.888 5.208 4.320 0.000 0.000 0.324 97 A C -0.315 176.915 177.584 -0.589 0.000 1.118 97 A CA -0.611 50.856 52.037 -0.950 0.000 0.783 97 A CB 1.103 18.912 19.000 -1.984 0.000 1.236 97 A HN 1.020 nan 8.150 nan 0.000 0.457 98 R N 0.760 121.039 120.500 -0.369 0.000 2.500 98 R HA 0.517 4.857 4.340 0.000 0.000 0.277 98 R C 0.491 176.743 176.300 -0.080 0.000 1.026 98 R CA 0.272 56.245 56.100 -0.211 0.000 1.058 98 R CB 1.002 31.090 30.300 -0.353 0.000 1.078 98 R HN 0.913 nan 8.270 nan 0.000 0.509 99 T N -0.491 114.098 114.554 0.059 0.000 2.771 99 T HA 0.262 4.612 4.350 0.000 0.000 0.290 99 T C 0.346 175.144 174.700 0.163 0.000 1.005 99 T CA -0.658 61.492 62.100 0.085 0.000 0.944 99 T CB 0.938 69.906 68.868 0.166 0.000 1.147 99 T HN 0.604 nan 8.240 nan 0.000 0.534 100 S N -0.339 115.393 115.700 0.053 0.000 2.651 100 S HA 0.574 5.044 4.470 0.000 0.000 0.291 100 S C -0.265 174.448 174.600 0.188 0.000 1.141 100 S CA -1.022 57.242 58.200 0.107 0.000 1.027 100 S CB 0.603 63.681 63.200 -0.203 0.000 1.043 100 S HN 0.747 nan 8.310 nan 0.000 0.530 101 I N 1.909 122.589 120.570 0.183 0.000 2.588 101 I HA 0.484 4.654 4.170 0.000 0.000 0.283 101 I C 1.335 177.496 176.117 0.073 0.000 1.119 101 I CA 1.639 62.910 61.300 -0.050 0.000 1.419 101 I CB 0.121 38.081 38.000 -0.065 0.000 1.394 101 I HN 1.136 nan 8.210 nan 0.000 0.562 102 G N 5.358 114.147 108.800 -0.017 0.000 2.299 102 G HA2 -0.370 3.590 3.960 0.000 0.000 0.237 102 G HA3 -0.370 3.590 3.960 0.000 0.000 0.237 102 G C 0.896 175.758 174.900 -0.063 0.000 1.027 102 G CA 0.622 45.701 45.100 -0.036 0.000 0.619 102 G HN 0.595 nan 8.290 nan 0.000 0.513 103 Y N 1.640 121.889 120.300 -0.084 0.000 2.516 103 Y HA 0.341 4.891 4.550 0.000 0.000 0.291 103 Y C 2.425 178.255 175.900 -0.117 0.000 1.131 103 Y CA 1.684 59.724 58.100 -0.101 0.000 1.281 103 Y CB -0.111 38.276 38.460 -0.121 0.000 1.013 103 Y HN 1.192 nan 8.280 nan 0.000 0.554 104 G N 0.113 108.951 108.800 0.062 0.000 2.527 104 G HA2 -0.373 3.587 3.960 0.000 0.000 0.262 104 G HA3 -0.373 3.587 3.960 0.000 0.000 0.262 104 G C 1.215 175.968 174.900 -0.246 0.000 1.153 104 G CA 0.584 45.686 45.100 0.003 0.000 0.954 104 G HN 0.548 nan 8.290 nan 0.000 0.552 105 S N 0.068 115.258 115.700 -0.850 0.000 2.548 105 S HA 0.471 4.941 4.470 0.000 0.000 0.215 105 S C 1.213 175.545 174.600 -0.446 0.000 0.976 105 S CA 1.179 58.557 58.200 -1.370 0.000 0.908 105 S CB -0.149 61.760 63.200 -2.151 0.000 0.781 105 S HN 2.140 nan 8.310 nan 0.000 0.519 106 S N 2.326 117.887 115.700 -0.232 0.000 2.646 106 S HA 0.610 5.080 4.470 0.000 0.000 0.276 106 S C -2.420 172.041 174.600 -0.231 0.000 1.222 106 S CA -1.470 56.660 58.200 -0.117 0.000 1.014 106 S CB 0.894 64.041 63.200 -0.089 0.000 0.991 106 S HN 0.188 nan 8.310 nan 0.000 0.533 107 P HA 0.252 nan 4.420 nan 0.000 0.280 107 P C -2.368 174.504 177.300 -0.713 0.000 1.278 107 P CA -1.036 61.460 63.100 -1.007 0.000 0.787 107 P CB -1.155 29.710 31.700 -1.392 0.000 1.163 108 P HA 0.072 nan 4.420 nan 0.000 0.274 108 P C -0.791 175.981 177.300 -0.880 0.000 1.264 108 P CA 0.393 63.006 63.100 -0.812 0.000 0.795 108 P CB 0.126 31.515 31.700 -0.518 0.000 1.064 109 F N -1.222 118.571 119.950 -0.261 0.000 2.453 109 F HA 0.347 4.874 4.527 -0.000 0.000 0.358 109 F C -1.500 174.151 175.800 -0.250 0.000 1.129 109 F CA -2.223 55.547 58.000 -0.384 0.000 1.200 109 F CB 0.390 38.975 39.000 -0.692 0.000 1.431 109 F HN 0.152 nan 8.300 nan 0.000 0.503 110 P HA -0.157 nan 4.420 nan 0.000 0.217 110 P C -0.754 176.210 177.300 -0.560 0.000 1.148 110 P CA 1.783 64.681 63.100 -0.336 0.000 0.828 110 P CB 0.060 31.576 31.700 -0.307 0.000 0.783 111 Y N -3.647 116.599 120.300 -0.091 0.000 2.477 111 Y HA 0.495 5.045 4.550 0.000 0.000 0.347 111 Y C -0.281 175.520 175.900 -0.166 0.000 0.981 111 Y CA -1.095 56.983 58.100 -0.037 0.000 1.033 111 Y CB 1.008 39.397 38.460 -0.119 0.000 1.245 111 Y HN -0.164 nan 8.280 nan 0.000 0.455 112 W N 0.257 121.571 121.300 0.023 0.000 2.850 112 W HA 0.762 5.422 4.660 0.000 0.000 0.349 112 W C 0.222 176.744 176.519 0.005 0.000 1.133 112 W CA -1.208 56.103 57.345 -0.057 0.000 1.117 112 W CB 1.366 30.723 29.460 -0.172 0.000 1.442 112 W HN 0.696 nan 8.180 nan 0.000 0.575 113 G N -0.167 108.793 108.800 0.267 0.000 2.488 113 G HA2 0.283 4.243 3.960 0.000 0.000 0.318 113 G HA3 0.283 4.243 3.960 0.000 0.000 0.318 113 G C 0.201 175.274 174.900 0.289 0.000 1.188 113 G CA -0.451 44.770 45.100 0.201 0.000 0.944 113 G HN 0.588 nan 8.290 nan 0.000 0.495 114 Q N -0.156 119.757 119.800 0.188 0.000 2.082 114 Q HA 0.031 4.371 4.340 0.000 0.000 0.211 114 Q C 1.222 177.361 176.000 0.231 0.000 1.002 114 Q CA 1.686 57.591 55.803 0.170 0.000 0.868 114 Q CB -0.282 28.516 28.738 0.099 0.000 0.931 114 Q HN 1.221 nan 8.270 nan 0.000 0.414 115 G N -0.337 108.558 108.800 0.158 0.000 3.226 115 G HA2 -0.085 3.875 3.960 0.000 0.000 0.685 115 G HA3 -0.085 3.875 3.960 0.000 0.000 0.685 115 G C -0.826 174.012 174.900 -0.104 0.000 1.207 115 G CA -0.520 44.502 45.100 -0.129 0.000 0.877 115 G HN 0.021 nan 8.290 nan 0.000 0.585 116 T N 2.838 117.345 114.554 -0.079 0.000 2.758 116 T HA 0.536 4.886 4.350 0.000 0.000 0.285 116 T C 0.360 175.052 174.700 -0.013 0.000 0.981 116 T CA -0.368 61.750 62.100 0.030 0.000 0.965 116 T CB 1.490 70.465 68.868 0.178 0.000 0.927 116 T HN 0.930 nan 8.240 nan 0.000 0.448 117 L N 5.592 126.794 121.223 -0.035 0.000 2.326 117 L HA 0.657 4.997 4.340 0.000 0.000 0.278 117 L C -0.924 175.940 176.870 -0.010 0.000 1.092 117 L CA -0.029 54.769 54.840 -0.070 0.000 0.810 117 L CB 0.762 42.768 42.059 -0.089 0.000 1.153 117 L HN 0.410 nan 8.230 nan 0.000 0.439 118 V N 3.465 123.367 119.914 -0.021 0.000 2.577 118 V HA 0.534 4.654 4.120 0.000 0.000 0.303 118 V C -0.418 175.672 176.094 -0.007 0.000 1.042 118 V CA -0.436 61.887 62.300 0.037 0.000 0.872 118 V CB 2.021 33.954 31.823 0.183 0.000 0.998 118 V HN 0.890 nan 8.190 nan 0.000 0.423 119 T N 1.719 116.270 114.554 -0.006 0.000 2.786 119 T HA 0.755 5.105 4.350 0.000 0.000 0.283 119 T C -0.690 174.038 174.700 0.047 0.000 0.992 119 T CA -0.730 61.376 62.100 0.009 0.000 0.954 119 T CB 1.548 70.394 68.868 -0.037 0.000 0.934 119 T HN 0.284 nan 8.240 nan 0.000 0.440 120 V N 3.640 123.596 119.914 0.069 0.000 2.384 120 V HA 0.852 4.972 4.120 0.000 0.000 0.287 120 V C 0.039 176.199 176.094 0.110 0.000 1.020 120 V CA -0.440 61.903 62.300 0.073 0.000 0.850 120 V CB 0.594 32.440 31.823 0.039 0.000 0.987 120 V HN 1.325 nan 8.190 nan 0.000 0.436 121 S N 3.272 119.050 115.700 0.130 0.000 2.645 121 S HA 0.637 5.107 4.470 0.000 0.000 0.268 121 S C 0.073 174.740 174.600 0.112 0.000 1.110 121 S CA -0.026 58.251 58.200 0.127 0.000 0.823 121 S CB 1.462 64.782 63.200 0.199 0.000 1.091 121 S HN 1.108 nan 8.310 nan 0.000 0.466 122 A N 0.247 123.097 122.820 0.050 0.000 2.195 122 A HA 0.745 5.065 4.320 0.000 0.000 0.210 122 A C 1.272 178.864 177.584 0.014 0.000 1.165 122 A CA 0.559 52.614 52.037 0.031 0.000 0.806 122 A CB -0.994 18.006 19.000 0.000 0.000 0.847 122 A HN 1.827 nan 8.150 nan 0.000 0.482 123 A N 0.811 123.604 122.820 -0.045 0.000 2.561 123 A HA 0.320 4.640 4.320 0.000 0.000 0.234 123 A C 0.659 178.267 177.584 0.040 0.000 1.055 123 A CA 0.031 51.950 52.037 -0.198 0.000 0.756 123 A CB 0.078 18.582 19.000 -0.827 0.000 0.986 123 A HN 0.273 nan 8.150 nan 0.000 0.505 124 K N 2.173 122.586 120.400 0.022 0.000 2.249 124 K HA 0.194 4.514 4.320 0.000 0.000 0.280 124 K C 0.122 176.889 176.600 0.280 0.000 1.033 124 K CA 0.169 56.535 56.287 0.132 0.000 0.946 124 K CB 0.512 33.051 32.500 0.066 0.000 1.005 124 K HN 0.822 nan 8.250 nan 0.000 0.469 125 T N 1.219 115.959 114.554 0.309 0.000 2.793 125 T HA 0.120 4.470 4.350 0.000 0.000 0.289 125 T C -0.016 174.858 174.700 0.290 0.000 0.956 125 T CA -0.228 62.080 62.100 0.347 0.000 1.177 125 T CB -0.043 68.936 68.868 0.184 0.000 0.897 125 T HN 0.394 nan 8.240 nan 0.000 0.533 126 T N 7.164 121.935 114.554 0.363 0.000 2.807 126 T HA 0.520 4.870 4.350 0.000 0.000 0.279 126 T C -2.490 172.390 174.700 0.299 0.000 0.993 126 T CA -1.334 60.923 62.100 0.262 0.000 0.970 126 T CB 1.765 70.743 68.868 0.183 0.000 0.950 126 T HN 0.526 nan 8.240 nan 0.000 0.441 127 P HA 0.245 nan 4.420 nan 0.000 0.272 127 P C -2.714 174.629 177.300 0.071 0.000 1.223 127 P CA -1.540 61.682 63.100 0.203 0.000 0.784 127 P CB -0.065 31.721 31.700 0.143 0.000 0.923 128 P HA 0.132 nan 4.420 nan 0.000 0.276 128 P C -0.601 176.631 177.300 -0.112 0.000 1.244 128 P CA -0.253 62.809 63.100 -0.065 0.000 0.801 128 P CB 0.632 32.174 31.700 -0.263 0.000 1.006 129 S N 0.802 116.400 115.700 -0.170 0.000 2.520 129 S HA 0.287 4.757 4.470 0.000 0.000 0.324 129 S C 0.012 174.191 174.600 -0.702 0.000 1.069 129 S CA -0.606 57.357 58.200 -0.395 0.000 1.121 129 S CB 0.252 63.239 63.200 -0.356 0.000 0.971 129 S HN 0.171 nan 8.310 nan 0.000 0.463 130 V N 5.003 124.595 119.914 -0.536 0.000 2.432 130 V HA 0.332 4.452 4.120 0.000 0.000 0.271 130 V C -0.949 174.887 176.094 -0.430 0.000 1.046 130 V CA -0.393 61.657 62.300 -0.418 0.000 0.945 130 V CB -0.358 31.326 31.823 -0.230 0.000 0.992 130 V HN 0.682 nan 8.190 nan 0.000 0.471 131 Y N 6.186 126.494 120.300 0.013 0.000 2.364 131 Y HA 0.513 5.063 4.550 0.000 0.000 0.340 131 Y C -2.142 173.781 175.900 0.039 0.000 0.975 131 Y CA -3.408 54.707 58.100 0.025 0.000 1.089 131 Y CB 1.863 40.342 38.460 0.031 0.000 1.192 131 Y HN 0.434 nan 8.280 nan 0.000 0.454 132 P HA 0.212 nan 4.420 nan 0.000 0.276 132 P C -0.839 176.553 177.300 0.154 0.000 1.230 132 P CA -0.066 63.129 63.100 0.158 0.000 0.776 132 P CB 1.362 33.137 31.700 0.126 0.000 0.888 133 L N 2.866 124.188 121.223 0.166 0.000 2.335 133 L HA 0.525 4.865 4.340 0.000 0.000 0.268 133 L C 0.562 177.495 176.870 0.105 0.000 1.037 133 L CA -0.691 54.226 54.840 0.129 0.000 0.895 133 L CB 0.988 43.131 42.059 0.139 0.000 1.266 133 L HN 0.359 nan 8.230 nan 0.000 0.439 134 A N 4.120 126.987 122.820 0.077 0.000 2.305 134 A HA 0.770 5.090 4.320 0.000 0.000 0.322 134 A C -2.331 175.275 177.584 0.036 0.000 1.187 134 A CA -1.494 50.577 52.037 0.056 0.000 0.825 134 A CB 0.349 19.380 19.000 0.052 0.000 1.164 134 A HN 0.405 nan 8.150 nan 0.000 0.498 135 P HA 0.096 nan 4.420 nan 0.000 0.260 135 P C 0.594 177.902 177.300 0.013 0.000 1.172 135 P CA 0.618 63.727 63.100 0.015 0.000 0.760 135 P CB 0.473 32.177 31.700 0.007 0.000 0.773 136 G N 3.841 112.647 108.800 0.011 0.000 2.428 136 G HA2 0.269 4.229 3.960 0.000 0.000 0.290 136 G HA3 0.269 4.229 3.960 0.000 0.000 0.290 136 G C 0.404 175.307 174.900 0.006 0.000 0.996 136 G CA 0.333 45.437 45.100 0.008 0.000 1.406 136 G HN 0.795 nan 8.290 nan 0.000 0.445 146 M N 3.400 122.983 119.600 -0.029 0.000 2.311 146 M HA 0.666 5.146 4.480 0.000 0.000 0.325 146 M C -0.699 175.576 176.300 -0.042 0.000 1.061 146 M CA -0.778 54.497 55.300 -0.041 0.000 0.957 146 M CB 1.626 34.199 32.600 -0.045 0.000 1.646 146 M HN 0.453 nan 8.290 nan 0.000 0.434 147 V N 0.470 120.352 119.914 -0.053 0.000 2.448 147 V HA 0.715 4.835 4.120 0.000 0.000 0.295 147 V C -0.094 175.953 176.094 -0.077 0.000 1.025 147 V CA -0.431 61.838 62.300 -0.052 0.000 0.859 147 V CB 1.307 33.105 31.823 -0.041 0.000 0.988 147 V HN 0.823 nan 8.190 nan 0.000 0.431 148 T N 6.881 121.395 114.554 -0.067 0.000 2.799 148 T HA 0.790 5.140 4.350 0.000 0.000 0.286 148 T C -0.411 174.246 174.700 -0.072 0.000 0.973 148 T CA -0.071 61.977 62.100 -0.087 0.000 1.035 148 T CB 1.115 69.950 68.868 -0.055 0.000 0.932 148 T HN 0.564 nan 8.240 nan 0.000 0.469 149 L N 1.656 122.804 121.223 -0.124 0.000 2.250 149 L HA 0.987 5.327 4.340 0.000 0.000 0.252 149 L C 0.635 177.485 176.870 -0.035 0.000 1.054 149 L CA -0.518 54.282 54.840 -0.067 0.000 0.856 149 L CB 1.780 43.787 42.059 -0.087 0.000 1.443 149 L HN 0.875 nan 8.230 nan 0.000 0.427 150 G N -1.602 107.307 108.800 0.181 0.000 2.489 150 G HA2 0.556 4.516 3.960 0.000 0.000 0.305 150 G HA3 0.556 4.516 3.960 0.000 0.000 0.305 150 G C -2.209 172.995 174.900 0.507 0.000 1.311 150 G CA -0.392 44.965 45.100 0.429 0.000 0.813 150 G HN 0.635 nan 8.290 nan 0.000 0.480 151 c N -0.175 118.670 118.600 0.408 0.000 2.888 151 c HA 0.762 5.332 4.570 0.000 0.000 0.308 151 c C -0.803 173.384 174.090 0.161 0.000 1.213 151 c CA -0.698 55.749 56.329 0.198 0.000 1.461 151 c CB 1.477 43.983 42.510 -0.007 0.000 1.934 151 c HN 0.720 nan 8.230 nan 0.000 0.474 152 L N 4.064 125.369 121.223 0.136 0.000 2.318 152 L HA 0.552 4.892 4.340 0.000 0.000 0.277 152 L C -0.829 176.079 176.870 0.063 0.000 1.008 152 L CA -0.000 54.927 54.840 0.146 0.000 0.846 152 L CB 1.194 43.390 42.059 0.227 0.000 1.220 152 L HN 0.550 nan 8.230 nan 0.000 0.423 153 V N 6.008 125.949 119.914 0.045 0.000 2.322 153 V HA 0.310 4.430 4.120 0.000 0.000 0.258 153 V C 0.433 176.604 176.094 0.129 0.000 1.074 153 V CA -0.387 61.905 62.300 -0.014 0.000 0.909 153 V CB 0.849 32.624 31.823 -0.080 0.000 1.090 153 V HN 0.657 nan 8.190 nan 0.000 0.486 154 K N 3.220 123.669 120.400 0.082 0.000 2.208 154 K HA 0.649 4.969 4.320 0.000 0.000 0.247 154 K C 0.685 177.379 176.600 0.157 0.000 0.953 154 K CA 0.003 56.389 56.287 0.165 0.000 0.837 154 K CB 1.653 34.279 32.500 0.210 0.000 1.131 154 K HN 0.838 nan 8.250 nan 0.000 0.431 155 G N 3.241 112.121 108.800 0.134 0.000 2.374 155 G HA2 -0.262 3.698 3.960 0.000 0.000 0.289 155 G HA3 -0.262 3.698 3.960 0.000 0.000 0.289 155 G C -0.956 174.027 174.900 0.139 0.000 1.004 155 G CA 1.039 46.191 45.100 0.087 0.000 1.292 155 G HN 0.644 nan 8.290 nan 0.000 0.502 156 Y N -1.264 119.066 120.300 0.050 0.000 2.581 156 Y HA 0.875 5.425 4.550 0.000 0.000 0.345 156 Y C -0.891 175.160 175.900 0.251 0.000 1.036 156 Y CA -3.103 54.997 58.100 -0.000 0.000 1.042 156 Y CB 1.577 39.851 38.460 -0.310 0.000 1.289 156 Y HN 0.594 nan 8.280 nan 0.000 0.471 157 F N 3.857 123.944 119.950 0.228 0.000 2.654 157 F HA 0.683 5.210 4.527 0.000 0.000 0.314 157 F C -3.109 172.979 175.800 0.480 0.000 1.116 157 F CA -1.878 56.307 58.000 0.308 0.000 1.017 157 F CB 2.512 41.573 39.000 0.100 0.000 1.285 157 F HN 0.474 nan 8.300 nan 0.000 0.448 158 P HA 0.309 nan 4.420 nan 0.000 0.328 158 P C -1.004 176.328 177.300 0.053 0.000 1.288 158 P CA -0.315 62.373 63.100 -0.687 0.000 0.786 158 P CB 1.485 32.452 31.700 -1.222 0.000 1.388 159 E N 0.231 120.341 120.200 -0.150 0.000 2.392 159 E HA 0.221 4.571 4.350 0.000 0.000 0.256 159 E C -1.697 174.870 176.600 -0.055 0.000 1.145 159 E CA -0.974 55.347 56.400 -0.132 0.000 0.929 159 E CB -0.271 29.205 29.700 -0.375 0.000 0.998 159 E HN 0.419 nan 8.360 nan 0.000 0.442 160 P HA 0.416 nan 4.420 nan 0.000 0.328 160 P C -0.873 176.432 177.300 0.009 0.000 1.288 160 P CA -0.558 62.525 63.100 -0.028 0.000 0.786 160 P CB 1.211 32.878 31.700 -0.056 0.000 1.388 161 V N -0.821 119.045 119.914 -0.080 0.000 2.752 161 V HA 0.255 4.375 4.120 0.000 0.000 0.302 161 V C -0.493 175.526 176.094 -0.126 0.000 1.133 161 V CA -0.326 61.870 62.300 -0.174 0.000 0.919 161 V CB 1.983 33.514 31.823 -0.486 0.000 1.026 161 V HN 0.502 nan 8.190 nan 0.000 0.429 162 T N 4.288 118.777 114.554 -0.108 0.000 2.744 162 T HA 0.522 4.872 4.350 0.000 0.000 0.291 162 T C -0.560 174.070 174.700 -0.117 0.000 0.957 162 T CA -0.192 61.855 62.100 -0.087 0.000 1.002 162 T CB 1.394 70.223 68.868 -0.065 0.000 0.919 162 T HN 0.530 nan 8.240 nan 0.000 0.468 163 V N 5.419 125.267 119.914 -0.111 0.000 2.483 163 V HA 0.796 4.916 4.120 0.000 0.000 0.297 163 V C -0.159 175.838 176.094 -0.162 0.000 1.027 163 V CA -0.263 61.934 62.300 -0.172 0.000 0.855 163 V CB 1.468 33.189 31.823 -0.169 0.000 0.995 163 V HN 1.072 nan 8.190 nan 0.000 0.424 164 T N 2.461 116.876 114.554 -0.232 0.000 2.888 164 T HA 0.727 5.077 4.350 0.000 0.000 0.288 164 T C -1.231 173.283 174.700 -0.310 0.000 1.063 164 T CA -0.719 61.297 62.100 -0.140 0.000 1.010 164 T CB 1.815 70.655 68.868 -0.046 0.000 1.214 164 T HN 0.635 nan 8.240 nan 0.000 0.533 165 W N 0.642 121.941 121.300 -0.001 0.000 2.600 165 W HA 0.530 5.190 4.660 -0.000 0.000 0.325 165 W C -0.057 176.461 176.519 -0.001 0.000 1.034 165 W CA -0.327 57.019 57.345 0.000 0.000 1.226 165 W CB 0.836 30.297 29.460 0.002 0.000 1.379 165 W HN 0.915 nan 8.180 nan 0.000 0.466 166 N N 1.601 120.419 118.700 0.196 0.000 2.735 166 N HA -0.250 4.490 4.740 0.000 0.000 0.248 166 N C 0.046 175.598 175.510 0.069 0.000 1.083 166 N CA 1.575 54.698 53.050 0.121 0.000 0.703 166 N CB -1.614 36.953 38.487 0.133 0.000 1.005 166 N HN 0.444 nan 8.380 nan 0.000 0.550 167 S N -2.836 112.886 115.700 0.036 0.000 3.698 167 S HA -0.055 4.415 4.470 0.000 0.000 0.338 167 S C 1.444 176.062 174.600 0.030 0.000 1.089 167 S CA 1.465 59.674 58.200 0.015 0.000 0.991 167 S CB -1.575 61.631 63.200 0.010 0.000 0.909 167 S HN 1.662 nan 8.310 nan 0.000 0.485 168 G N -0.757 108.076 108.800 0.054 0.000 2.241 168 G HA2 -0.354 3.606 3.960 0.000 0.000 0.244 168 G HA3 -0.354 3.606 3.960 0.000 0.000 0.244 168 G C 0.981 175.921 174.900 0.066 0.000 0.998 168 G CA 0.735 45.870 45.100 0.059 0.000 0.621 168 G HN 0.879 nan 8.290 nan 0.000 0.519 169 S N 0.163 115.904 115.700 0.068 0.000 2.359 169 S HA -0.005 4.465 4.470 0.000 0.000 0.222 169 S C 1.251 175.888 174.600 0.061 0.000 1.038 169 S CA 1.159 59.394 58.200 0.057 0.000 1.051 169 S CB -0.218 63.016 63.200 0.057 0.000 0.944 169 S HN 0.533 nan 8.310 nan 0.000 0.433 170 L N 1.846 123.126 121.223 0.095 0.000 2.315 170 L HA 0.228 4.568 4.340 0.000 0.000 0.283 170 L C 0.555 177.473 176.870 0.080 0.000 1.089 170 L CA -0.230 54.651 54.840 0.069 0.000 0.833 170 L CB 0.976 43.077 42.059 0.070 0.000 1.170 170 L HN 0.140 nan 8.230 nan 0.000 0.442 171 S N -0.171 115.550 115.700 0.035 0.000 2.628 171 S HA 0.105 4.575 4.470 0.000 0.000 0.246 171 S C 0.597 175.200 174.600 0.005 0.000 1.062 171 S CA -0.303 57.920 58.200 0.038 0.000 1.028 171 S CB 0.779 63.999 63.200 0.034 0.000 0.985 171 S HN 0.578 nan 8.310 nan 0.000 0.551 172 S N 0.749 116.434 115.700 -0.025 0.000 2.585 172 S HA 0.527 4.997 4.470 0.000 0.000 0.277 172 S C 1.125 175.662 174.600 -0.104 0.000 1.241 172 S CA 0.094 58.265 58.200 -0.047 0.000 1.041 172 S CB 1.129 64.303 63.200 -0.043 0.000 0.987 172 S HN 0.651 nan 8.310 nan 0.000 0.512 173 G N 0.734 109.460 108.800 -0.124 0.000 2.203 173 G HA2 -0.217 3.743 3.960 0.000 0.000 0.263 173 G HA3 -0.217 3.743 3.960 0.000 0.000 0.263 173 G C -0.006 174.696 174.900 -0.331 0.000 1.012 173 G CA 0.441 45.400 45.100 -0.235 0.000 0.749 173 G HN 0.817 nan 8.290 nan 0.000 0.512 174 V N 0.430 120.224 119.914 -0.199 0.000 2.427 174 V HA 0.684 4.804 4.120 0.000 0.000 0.286 174 V C -0.032 176.092 176.094 0.049 0.000 1.034 174 V CA -0.834 61.389 62.300 -0.129 0.000 0.893 174 V CB 1.004 32.829 31.823 0.005 0.000 0.982 174 V HN 0.377 nan 8.190 nan 0.000 0.452 175 H N 3.796 122.827 119.070 -0.065 0.000 2.860 175 H HA 0.380 4.936 4.556 -0.000 0.000 0.312 175 H C -0.649 174.512 175.328 -0.278 0.000 0.995 175 H CA -0.714 55.190 56.048 -0.241 0.000 1.311 175 H CB 1.558 31.114 29.762 -0.344 0.000 1.478 175 H HN 0.605 nan 8.280 nan 0.000 0.508 176 T N 4.823 119.307 114.554 -0.116 0.000 2.753 176 T HA 0.203 4.553 4.350 0.000 0.000 0.297 176 T C -0.125 174.486 174.700 -0.148 0.000 0.981 176 T CA -0.573 61.526 62.100 -0.002 0.000 0.956 176 T CB -0.029 68.882 68.868 0.072 0.000 0.936 176 T HN 0.205 nan 8.240 nan 0.000 0.463 177 F N 3.526 123.539 119.950 0.105 0.000 2.389 177 F HA 0.415 4.942 4.527 0.000 0.000 0.337 177 F C -1.792 174.055 175.800 0.078 0.000 1.112 177 F CA -2.801 55.246 58.000 0.079 0.000 1.192 177 F CB -0.275 38.776 39.000 0.085 0.000 1.185 177 F HN 0.311 nan 8.300 nan 0.000 0.552 178 P HA 0.148 nan 4.420 nan 0.000 0.266 178 P C -0.753 176.663 177.300 0.194 0.000 1.195 178 P CA -0.142 63.058 63.100 0.167 0.000 0.768 178 P CB 0.471 32.259 31.700 0.147 0.000 0.838 179 A N 2.953 125.871 122.820 0.163 0.000 2.425 179 A HA 0.385 4.705 4.320 0.000 0.000 0.242 179 A C -0.085 177.641 177.584 0.237 0.000 1.077 179 A CA -0.069 52.089 52.037 0.201 0.000 0.781 179 A CB 0.209 19.289 19.000 0.134 0.000 1.020 179 A HN 0.452 nan 8.150 nan 0.000 0.494 180 V N 2.815 122.880 119.914 0.253 0.000 2.914 180 V HA 0.562 4.682 4.120 0.000 0.000 0.314 180 V C -0.519 175.682 176.094 0.178 0.000 1.084 180 V CA -0.879 61.548 62.300 0.211 0.000 0.963 180 V CB 1.799 33.697 31.823 0.124 0.000 1.025 180 V HN 0.797 nan 8.190 nan 0.000 0.432 181 L N 4.726 125.999 121.223 0.083 0.000 2.292 181 L HA 0.528 4.868 4.340 0.000 0.000 0.284 181 L C -0.033 176.780 176.870 -0.095 0.000 1.065 181 L CA -0.262 54.511 54.840 -0.110 0.000 0.806 181 L CB 1.383 43.358 42.059 -0.139 0.000 1.175 181 L HN 0.614 nan 8.230 nan 0.000 0.431 182 Q N 2.501 122.212 119.800 -0.148 0.000 2.462 182 Q HA 0.217 4.557 4.340 0.000 0.000 0.395 182 Q C -0.612 175.308 176.000 -0.133 0.000 0.911 182 Q CA -0.174 55.567 55.803 -0.103 0.000 1.112 182 Q CB 1.178 29.873 28.738 -0.072 0.000 1.350 182 Q HN 0.745 nan 8.270 nan 0.000 0.407 183 S N 2.256 117.865 115.700 -0.152 0.000 3.877 183 S HA -0.108 4.362 4.470 0.000 0.000 0.520 183 S C -0.397 174.058 174.600 -0.242 0.000 0.778 183 S CA 0.508 58.612 58.200 -0.161 0.000 1.362 183 S CB -0.953 62.178 63.200 -0.115 0.000 0.850 183 S HN 0.708 nan 8.310 nan 0.000 0.695 184 D N -0.434 119.764 120.400 -0.336 0.000 2.718 184 D HA -0.195 4.445 4.640 0.000 0.000 0.242 184 D C -0.352 175.586 176.300 -0.604 0.000 1.123 184 D CA 1.563 55.235 54.000 -0.547 0.000 0.690 184 D CB -0.927 39.577 40.800 -0.493 0.000 1.059 184 D HN 0.856 nan 8.370 nan 0.000 0.429 185 L N 0.258 121.169 121.223 -0.520 0.000 2.982 185 L HA 0.213 4.553 4.340 0.000 0.000 0.262 185 L C -1.347 175.281 176.870 -0.404 0.000 0.932 185 L CA -0.751 53.874 54.840 -0.359 0.000 1.058 185 L CB 0.864 42.798 42.059 -0.207 0.000 1.665 185 L HN -0.126 nan 8.230 nan 0.000 0.499 186 Y N 2.381 122.481 120.300 -0.333 0.000 2.316 186 Y HA 0.723 5.273 4.550 0.000 0.000 0.324 186 Y C 0.531 176.188 175.900 -0.404 0.000 1.267 186 Y CA -0.263 57.528 58.100 -0.514 0.000 1.311 186 Y CB 1.798 39.639 38.460 -1.031 0.000 1.267 186 Y HN 0.476 nan 8.280 nan 0.000 0.516 187 T N 3.593 118.191 114.554 0.072 0.000 3.011 187 T HA 0.479 4.829 4.350 0.000 0.000 0.303 187 T C -1.419 173.435 174.700 0.256 0.000 0.997 187 T CA -0.621 61.590 62.100 0.185 0.000 1.007 187 T CB 0.732 69.669 68.868 0.115 0.000 1.017 187 T HN 0.557 nan 8.240 nan 0.000 0.443 188 L N 2.969 124.386 121.223 0.323 0.000 2.354 188 L HA 0.921 5.261 4.340 0.000 0.000 0.264 188 L C -0.642 176.345 176.870 0.196 0.000 1.008 188 L CA -0.447 54.549 54.840 0.261 0.000 0.819 188 L CB 1.955 44.181 42.059 0.280 0.000 1.339 188 L HN 0.776 nan 8.230 nan 0.000 0.420 189 S N 1.456 117.290 115.700 0.224 0.000 2.599 189 S HA 0.803 5.273 4.470 0.000 0.000 0.287 189 S C -0.909 173.947 174.600 0.427 0.000 1.105 189 S CA -0.688 57.652 58.200 0.234 0.000 0.899 189 S CB 1.818 65.077 63.200 0.099 0.000 1.100 189 S HN 0.684 nan 8.310 nan 0.000 0.482 190 S N 0.784 116.739 115.700 0.424 0.000 2.572 190 S HA 0.737 5.207 4.470 0.000 0.000 0.274 190 S C -0.863 174.077 174.600 0.566 0.000 1.150 190 S CA -0.418 58.102 58.200 0.533 0.000 0.944 190 S CB 1.180 64.648 63.200 0.445 0.000 1.071 190 S HN 1.399 nan 8.310 nan 0.000 0.479 191 S N 2.431 118.414 115.700 0.472 0.000 2.607 191 S HA 0.878 5.348 4.470 0.000 0.000 0.303 191 S C -0.870 173.654 174.600 -0.126 0.000 1.086 191 S CA -0.799 57.525 58.200 0.207 0.000 0.995 191 S CB 1.669 65.007 63.200 0.230 0.000 1.084 191 S HN 1.305 nan 8.310 nan 0.000 0.507 192 V N 1.678 121.344 119.914 -0.414 0.000 2.610 192 V HA 0.531 4.651 4.120 0.000 0.000 0.298 192 V C -0.913 174.928 176.094 -0.421 0.000 1.067 192 V CA -0.172 61.753 62.300 -0.625 0.000 0.894 192 V CB 1.689 32.704 31.823 -1.347 0.000 1.015 192 V HN 1.114 nan 8.190 nan 0.000 0.432 193 T N 6.309 120.671 114.554 -0.319 0.000 2.771 193 T HA 0.603 4.953 4.350 0.000 0.000 0.291 193 T C -0.526 174.058 174.700 -0.193 0.000 0.954 193 T CA -0.051 61.917 62.100 -0.220 0.000 1.045 193 T CB 1.317 70.074 68.868 -0.185 0.000 0.917 193 T HN 0.857 nan 8.240 nan 0.000 0.484 194 V N 5.706 125.528 119.914 -0.152 0.000 2.971 194 V HA 0.598 4.718 4.120 0.000 0.000 0.309 194 V C -2.525 173.522 176.094 -0.079 0.000 1.130 194 V CA -2.731 59.499 62.300 -0.116 0.000 0.964 194 V CB 2.592 34.342 31.823 -0.122 0.000 1.029 194 V HN 0.634 nan 8.190 nan 0.000 0.427 195 P HA 0.037 nan 4.420 nan 0.000 0.265 195 P C 0.195 177.472 177.300 -0.037 0.000 1.187 195 P CA 0.256 63.330 63.100 -0.043 0.000 0.766 195 P CB 0.552 32.232 31.700 -0.034 0.000 0.820 196 S N 0.688 116.369 115.700 -0.030 0.000 3.613 196 S HA 0.074 4.544 4.470 0.000 0.000 0.220 196 S C 0.919 175.509 174.600 -0.017 0.000 1.261 196 S CA 0.263 58.449 58.200 -0.024 0.000 1.143 196 S CB -1.368 61.820 63.200 -0.020 0.000 1.315 196 S HN 0.573 nan 8.310 nan 0.000 0.450 197 S N 0.001 115.690 115.700 -0.018 0.000 3.330 197 S HA 0.274 4.744 4.470 0.000 0.000 0.259 197 S C -2.095 172.499 174.600 -0.009 0.000 1.095 197 S CA -0.132 58.061 58.200 -0.012 0.000 0.841 197 S CB -1.149 62.045 63.200 -0.011 0.000 0.890 197 S HN 0.445 nan 8.310 nan 0.000 0.446 198 P HA 0.241 nan 4.420 nan 0.000 0.244 198 P C -0.013 177.284 177.300 -0.005 0.000 1.211 198 P CA 0.757 63.852 63.100 -0.008 0.000 0.760 198 P CB 0.047 31.739 31.700 -0.013 0.000 0.961 199 R N -0.762 119.734 120.500 -0.007 0.000 2.561 199 R HA 0.231 4.571 4.340 0.000 0.000 0.266 199 R C -2.467 173.832 176.300 -0.001 0.000 1.091 199 R CA -1.714 54.385 56.100 -0.002 0.000 0.927 199 R CB 1.232 31.527 30.300 -0.009 0.000 1.240 199 R HN -0.189 nan 8.270 nan 0.000 0.449 200 P HA 0.052 nan 4.420 nan 0.000 0.230 200 P C 0.864 178.172 177.300 0.012 0.000 1.158 200 P CA 0.565 63.672 63.100 0.012 0.000 0.769 200 P CB 0.524 32.232 31.700 0.013 0.000 0.807 201 S N -0.097 115.608 115.700 0.008 0.000 2.401 201 S HA -0.205 4.265 4.470 0.000 0.000 0.236 201 S C 0.856 175.463 174.600 0.011 0.000 1.058 201 S CA 1.445 59.649 58.200 0.008 0.000 1.151 201 S CB -0.675 62.528 63.200 0.004 0.000 1.049 201 S HN 0.396 nan 8.310 nan 0.000 0.432 202 E N 0.442 120.649 120.200 0.012 0.000 2.250 202 E HA 0.364 4.714 4.350 0.000 0.000 0.269 202 E C -0.563 176.052 176.600 0.026 0.000 1.018 202 E CA -0.374 56.036 56.400 0.017 0.000 0.873 202 E CB 0.903 30.611 29.700 0.013 0.000 1.134 202 E HN 0.071 nan 8.360 nan 0.000 0.403 203 T N 1.104 115.678 114.554 0.033 0.000 2.907 203 T HA 0.256 4.606 4.350 0.000 0.000 0.298 203 T C -0.391 174.351 174.700 0.070 0.000 1.017 203 T CA -0.327 61.802 62.100 0.048 0.000 1.118 203 T CB 0.550 69.445 68.868 0.046 0.000 0.948 203 T HN 0.094 nan 8.240 nan 0.000 0.531 204 V N 3.363 123.337 119.914 0.099 0.000 2.569 204 V HA 0.543 4.663 4.120 0.000 0.000 0.301 204 V C -0.145 176.094 176.094 0.241 0.000 1.044 204 V CA -0.703 61.697 62.300 0.167 0.000 0.874 204 V CB 2.165 34.064 31.823 0.128 0.000 1.002 204 V HN 1.018 nan 8.190 nan 0.000 0.424 205 T N 3.124 117.850 114.554 0.286 0.000 2.909 205 T HA 0.476 4.826 4.350 0.000 0.000 0.299 205 T C -0.492 174.211 174.700 0.005 0.000 1.073 205 T CA -0.515 61.681 62.100 0.160 0.000 0.999 205 T CB 1.698 70.597 68.868 0.052 0.000 1.098 205 T HN 0.954 nan 8.240 nan 0.000 0.477 206 c N 2.006 120.359 118.600 -0.412 0.000 2.355 206 c HA 0.825 5.395 4.570 0.000 0.000 0.332 206 c C -0.410 173.381 174.090 -0.498 0.000 1.255 206 c CA -1.073 54.662 56.329 -0.990 0.000 1.792 206 c CB -0.580 41.017 42.510 -1.523 0.000 2.300 206 c HN 0.842 nan 8.230 nan 0.000 0.515 207 N N 1.797 120.235 118.700 -0.437 0.000 2.558 207 N HA 0.492 5.232 4.740 0.000 0.000 0.242 207 N C -0.774 174.588 175.510 -0.247 0.000 0.979 207 N CA -0.299 52.599 53.050 -0.254 0.000 0.931 207 N CB 1.764 40.153 38.487 -0.163 0.000 1.122 207 N HN 0.814 nan 8.380 nan 0.000 0.508 208 V N 1.270 121.051 119.914 -0.222 0.000 2.459 208 V HA 0.896 5.016 4.120 0.000 0.000 0.295 208 V C -0.734 175.270 176.094 -0.151 0.000 1.029 208 V CA -0.593 61.586 62.300 -0.202 0.000 0.874 208 V CB 0.905 32.590 31.823 -0.229 0.000 0.985 208 V HN 0.678 nan 8.190 nan 0.000 0.438 209 A N 5.106 127.849 122.820 -0.129 0.000 2.355 209 A HA 0.629 4.949 4.320 0.000 0.000 0.317 209 A C -0.783 176.776 177.584 -0.042 0.000 1.094 209 A CA -0.569 51.421 52.037 -0.079 0.000 0.764 209 A CB 1.026 19.986 19.000 -0.066 0.000 1.230 209 A HN 1.108 nan 8.150 nan 0.000 0.448 210 H N 4.147 123.132 119.070 -0.142 0.000 2.645 210 H HA 0.274 4.830 4.556 0.000 0.000 0.257 210 H C -2.174 173.108 175.328 -0.077 0.000 1.269 210 H CA -2.070 53.896 56.048 -0.136 0.000 1.409 210 H CB 1.278 30.961 29.762 -0.131 0.000 1.434 210 H HN 0.380 nan 8.280 nan 0.000 0.505 211 P HA -0.233 nan 4.420 nan 0.000 0.216 211 P C 1.509 178.647 177.300 -0.270 0.000 1.157 211 P CA 2.133 65.132 63.100 -0.168 0.000 0.880 211 P CB 0.196 31.827 31.700 -0.114 0.000 0.791 212 A N -0.150 122.386 122.820 -0.473 0.000 1.940 212 A HA -0.256 4.064 4.320 0.000 0.000 0.221 212 A C 2.125 179.506 177.584 -0.339 0.000 1.190 212 A CA 2.810 54.577 52.037 -0.451 0.000 0.647 212 A CB -1.525 17.113 19.000 -0.603 0.000 0.821 212 A HN 0.401 nan 8.150 nan 0.000 0.457 213 S N -2.832 112.624 115.700 -0.407 0.000 2.578 213 S HA 0.351 4.821 4.470 0.000 0.000 0.231 213 S C 0.543 175.106 174.600 -0.062 0.000 0.994 213 S CA 0.750 58.882 58.200 -0.113 0.000 0.956 213 S CB -0.051 63.190 63.200 0.069 0.000 0.870 213 S HN 0.874 nan 8.310 nan 0.000 0.494 214 S N 0.900 116.541 115.700 -0.098 0.000 3.587 214 S HA -0.140 4.330 4.470 0.000 0.000 0.337 214 S C 0.174 174.759 174.600 -0.025 0.000 1.119 214 S CA 1.062 59.229 58.200 -0.054 0.000 0.976 214 S CB -2.377 60.801 63.200 -0.037 0.000 0.922 214 S HN 0.776 nan 8.310 nan 0.000 0.503 215 T N 2.345 116.896 114.554 -0.005 0.000 2.845 215 T HA 0.522 4.872 4.350 0.000 0.000 0.288 215 T C 0.034 174.728 174.700 -0.010 0.000 0.980 215 T CA -0.394 61.714 62.100 0.013 0.000 1.071 215 T CB 1.205 70.109 68.868 0.059 0.000 0.941 215 T HN 0.054 nan 8.240 nan 0.000 0.487 216 K N 3.167 123.551 120.400 -0.027 0.000 2.731 216 K HA 0.425 4.745 4.320 0.000 0.000 0.257 216 K C -1.756 174.812 176.600 -0.053 0.000 1.032 216 K CA -0.466 55.793 56.287 -0.046 0.000 0.983 216 K CB 1.456 33.931 32.500 -0.042 0.000 1.248 216 K HN 0.507 nan 8.250 nan 0.000 0.484 217 V N 2.991 122.861 119.914 -0.073 0.000 2.769 217 V HA 0.612 4.732 4.120 0.000 0.000 0.312 217 V C -1.216 174.821 176.094 -0.096 0.000 1.061 217 V CA -0.565 61.691 62.300 -0.074 0.000 0.931 217 V CB 1.876 33.655 31.823 -0.074 0.000 1.010 217 V HN 0.646 nan 8.190 nan 0.000 0.433 218 D N 4.072 124.425 120.400 -0.078 0.000 2.185 218 D HA 0.530 5.170 4.640 0.000 0.000 0.247 218 D C -1.038 175.219 176.300 -0.071 0.000 1.027 218 D CA -0.491 53.456 54.000 -0.088 0.000 0.861 218 D CB 2.144 42.908 40.800 -0.060 0.000 1.202 218 D HN 0.380 nan 8.370 nan 0.000 0.453 219 K N 1.211 121.560 120.400 -0.085 0.000 2.545 219 K HA 0.182 4.502 4.320 0.000 0.000 0.252 219 K C -0.795 175.806 176.600 0.001 0.000 0.948 219 K CA -0.624 55.639 56.287 -0.040 0.000 0.827 219 K CB 1.419 33.889 32.500 -0.049 0.000 1.128 219 K HN 0.154 nan 8.250 nan 0.000 0.429 220 K N 4.338 124.756 120.400 0.030 0.000 2.349 220 K HA 0.212 4.532 4.320 0.000 0.000 0.288 220 K C -0.522 176.129 176.600 0.085 0.000 1.058 220 K CA -0.499 55.825 56.287 0.062 0.000 0.953 220 K CB 0.386 32.914 32.500 0.048 0.000 0.997 220 K HN 0.454 nan 8.250 nan 0.000 0.477 221 I N 6.548 127.194 120.570 0.127 0.000 2.311 221 I HA 0.004 4.174 4.170 0.000 0.000 0.297 221 I C -0.014 176.156 176.117 0.088 0.000 1.131 221 I CA -0.205 61.172 61.300 0.130 0.000 1.289 221 I CB 0.336 38.447 38.000 0.187 0.000 1.446 221 I HN 0.270 nan 8.210 nan 0.000 0.524 222 V N 4.844 124.799 119.914 0.069 0.000 2.837 222 V HA 0.712 4.832 4.120 0.000 0.000 0.310 222 V C -2.258 173.862 176.094 0.044 0.000 1.059 222 V CA -2.120 60.210 62.300 0.050 0.000 1.004 222 V CB 0.622 32.470 31.823 0.042 0.000 1.045 222 V HN 0.415 nan 8.190 nan 0.000 0.465 223 P HA 0.299 nan 4.420 nan 0.000 0.270 223 P C -0.162 177.153 177.300 0.025 0.000 1.223 223 P CA -0.196 62.920 63.100 0.026 0.000 0.785 223 P CB 0.399 32.111 31.700 0.020 0.000 0.923 224 R N 0.000 120.513 120.500 0.021 0.000 2.786 224 R HA 0.000 4.340 4.340 0.000 0.000 0.208 224 R CA 0.000 56.111 56.100 0.018 0.000 0.921 224 R CB 0.000 30.309 30.300 0.015 0.000 0.687 224 R HN 0.000 nan 8.270 nan 0.000 0.535