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 3iga_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SDWIHWVKQR PGHGLEWIGE DATA SEQUENCE IIPSYGRANY NEKIQKKATL TADKSSSTAF MQLSSLTSED SAVYYcARER DATA SEQUENCE GDGYFAVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS SSWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPRD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 1 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 1 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 2 V N 3.189 123.104 119.914 0.003 0.000 2.539 2 V HA -0.146 3.974 4.120 0.000 0.000 0.300 2 V C 1.434 177.529 176.094 0.001 0.000 1.019 2 V CA 1.204 63.511 62.300 0.010 0.000 1.160 2 V CB -0.088 31.741 31.823 0.011 0.000 0.901 2 V HN 0.728 nan 8.190 nan 0.000 0.481 3 Q N 4.227 124.033 119.800 0.010 0.000 2.297 3 Q HA 0.263 4.603 4.340 0.000 0.000 0.203 3 Q C -0.114 175.875 176.000 -0.017 0.000 0.931 3 Q CA 0.642 56.443 55.803 -0.004 0.000 0.885 3 Q CB 0.429 29.175 28.738 0.013 0.000 0.991 3 Q HN 0.626 nan 8.270 nan 0.000 0.498 4 L N 1.678 122.898 121.223 -0.006 0.000 2.372 4 L HA 0.348 4.688 4.340 0.000 0.000 0.274 4 L C -0.885 175.982 176.870 -0.006 0.000 0.988 4 L CA -0.399 54.424 54.840 -0.028 0.000 0.833 4 L CB 1.937 43.966 42.059 -0.050 0.000 1.236 4 L HN -0.015 nan 8.230 nan 0.000 0.410 5 Q N 3.855 123.647 119.800 -0.014 0.000 2.314 5 Q HA 0.443 4.783 4.340 0.000 0.000 0.259 5 Q C -1.043 174.968 176.000 0.019 0.000 0.951 5 Q CA -0.389 55.417 55.803 0.005 0.000 0.909 5 Q CB 2.320 31.058 28.738 0.000 0.000 1.236 5 Q HN 0.510 nan 8.270 nan 0.000 0.444 6 Q N 2.512 122.335 119.800 0.038 0.000 2.365 6 Q HA 0.422 4.762 4.340 0.000 0.000 0.269 6 Q C -2.440 173.587 176.000 0.046 0.000 1.061 6 Q CA -2.180 53.663 55.803 0.067 0.000 0.816 6 Q CB 2.028 30.823 28.738 0.095 0.000 1.325 6 Q HN 0.348 nan 8.270 nan 0.000 0.446 7 P HA -0.005 nan 4.420 nan 0.000 0.266 7 P C 0.670 177.967 177.300 -0.005 0.000 1.215 7 P CA 0.243 63.353 63.100 0.016 0.000 0.763 7 P CB 0.726 32.440 31.700 0.023 0.000 0.806 8 G N 3.134 111.915 108.800 -0.033 0.000 2.503 8 G HA2 -0.032 3.928 3.960 0.000 0.000 0.221 8 G HA3 -0.032 3.928 3.960 0.000 0.000 0.221 8 G C 0.468 175.322 174.900 -0.078 0.000 1.131 8 G CA 1.004 46.068 45.100 -0.060 0.000 0.756 8 G HN 0.760 nan 8.290 nan 0.000 0.572 9 A N -1.592 121.179 122.820 -0.083 0.000 2.606 9 A HA 0.726 5.046 4.320 0.000 0.000 0.293 9 A C -1.544 176.003 177.584 -0.062 0.000 1.082 9 A CA -0.623 51.362 52.037 -0.087 0.000 0.685 9 A CB 1.615 20.525 19.000 -0.150 0.000 1.284 9 A HN -0.008 nan 8.150 nan 0.000 0.408 10 E N 0.650 120.821 120.200 -0.048 0.000 2.294 10 E HA 0.361 4.712 4.350 0.000 0.000 0.272 10 E C -1.783 174.804 176.600 -0.022 0.000 0.896 10 E CA -0.537 55.843 56.400 -0.034 0.000 0.802 10 E CB 1.979 31.657 29.700 -0.038 0.000 1.267 10 E HN 0.555 nan 8.360 nan 0.000 0.406 11 L N 2.867 124.088 121.223 -0.003 0.000 2.375 11 L HA 0.559 4.899 4.340 0.000 0.000 0.271 11 L C -0.911 175.979 176.870 0.034 0.000 1.107 11 L CA -0.461 54.398 54.840 0.030 0.000 0.806 11 L CB 1.431 43.536 42.059 0.076 0.000 1.146 11 L HN 0.295 nan 8.230 nan 0.000 0.447 12 V N 4.140 124.084 119.914 0.050 0.000 2.851 12 V HA 0.416 4.536 4.120 0.000 0.000 0.307 12 V C -0.453 175.672 176.094 0.050 0.000 1.129 12 V CA -1.119 61.200 62.300 0.032 0.000 0.932 12 V CB 2.061 33.886 31.823 0.003 0.000 1.024 12 V HN 0.700 nan 8.190 nan 0.000 0.426 13 K N 3.420 123.842 120.400 0.037 0.000 2.118 13 K HA 0.467 4.788 4.320 0.000 0.000 0.264 13 K C -2.509 174.105 176.600 0.023 0.000 1.000 13 K CA -1.556 54.753 56.287 0.037 0.000 0.929 13 K CB 1.082 33.598 32.500 0.026 0.000 1.021 13 K HN 0.349 nan 8.250 nan 0.000 0.463 14 P HA -0.158 nan 4.420 nan 0.000 0.271 14 P C 0.515 177.818 177.300 0.004 0.000 1.212 14 P CA 0.853 63.963 63.100 0.016 0.000 0.788 14 P CB 0.242 31.952 31.700 0.017 0.000 0.865 15 G N -0.239 108.561 108.800 -0.001 0.000 2.291 15 G HA2 -0.247 3.713 3.960 0.000 0.000 0.287 15 G HA3 -0.247 3.713 3.960 0.000 0.000 0.287 15 G C 0.611 175.501 174.900 -0.017 0.000 0.998 15 G CA 0.692 45.786 45.100 -0.010 0.000 0.728 15 G HN 0.825 nan 8.290 nan 0.000 0.519 16 A N -1.163 121.647 122.820 -0.016 0.000 2.450 16 A HA 0.906 5.226 4.320 0.000 0.000 0.281 16 A C 0.528 178.088 177.584 -0.040 0.000 1.372 16 A CA 0.543 52.566 52.037 -0.024 0.000 0.886 16 A CB 0.974 19.965 19.000 -0.015 0.000 1.462 16 A HN 1.016 nan 8.150 nan 0.000 0.514 17 S N -1.916 113.755 115.700 -0.048 0.000 2.546 17 S HA 0.544 5.014 4.470 0.000 0.000 0.272 17 S C -1.127 173.427 174.600 -0.078 0.000 1.140 17 S CA -0.400 57.757 58.200 -0.071 0.000 0.920 17 S CB 1.462 64.618 63.200 -0.073 0.000 1.083 17 S HN 1.194 nan 8.310 nan 0.000 0.476 18 V N 2.423 122.274 119.914 -0.105 0.000 3.074 18 V HA 0.729 4.849 4.120 0.000 0.000 0.314 18 V C -1.301 174.711 176.094 -0.136 0.000 1.117 18 V CA -0.814 61.422 62.300 -0.106 0.000 1.014 18 V CB 2.092 33.851 31.823 -0.107 0.000 1.057 18 V HN 0.827 nan 8.190 nan 0.000 0.438 19 K N 4.738 125.071 120.400 -0.112 0.000 2.559 19 K HA 0.534 4.854 4.320 0.000 0.000 0.249 19 K C -1.306 175.252 176.600 -0.070 0.000 0.958 19 K CA -0.556 55.666 56.287 -0.108 0.000 0.901 19 K CB 1.049 33.496 32.500 -0.088 0.000 1.124 19 K HN 0.685 nan 8.250 nan 0.000 0.437 20 L N 2.990 124.119 121.223 -0.156 0.000 2.371 20 L HA 0.320 4.660 4.340 0.000 0.000 0.272 20 L C 0.487 177.381 176.870 0.041 0.000 1.124 20 L CA -0.473 54.300 54.840 -0.111 0.000 0.816 20 L CB 1.384 43.275 42.059 -0.281 0.000 1.129 20 L HN 0.672 nan 8.230 nan 0.000 0.448 21 S N 0.859 116.660 115.700 0.168 0.000 2.704 21 S HA 0.690 5.161 4.470 0.000 0.000 0.305 21 S C -0.687 174.054 174.600 0.234 0.000 1.107 21 S CA -0.843 57.471 58.200 0.190 0.000 0.993 21 S CB 2.175 65.498 63.200 0.205 0.000 1.110 21 S HN 0.739 nan 8.310 nan 0.000 0.534 22 c N 1.578 120.209 118.600 0.052 0.000 2.871 22 c HA 0.644 5.214 4.570 0.000 0.000 0.378 22 c C -1.761 172.259 174.090 -0.117 0.000 1.052 22 c CA -0.593 55.739 56.329 0.005 0.000 1.250 22 c CB 0.639 43.115 42.510 -0.057 0.000 1.689 22 c HN 0.915 nan 8.230 nan 0.000 0.506 23 K N 3.970 124.324 120.400 -0.077 0.000 2.221 23 K HA 0.799 5.119 4.320 0.000 0.000 0.258 23 K C -0.166 176.389 176.600 -0.075 0.000 0.944 23 K CA -0.151 56.089 56.287 -0.079 0.000 0.823 23 K CB 2.085 34.564 32.500 -0.035 0.000 1.113 23 K HN 0.874 nan 8.250 nan 0.000 0.431 24 A N 1.227 123.998 122.820 -0.082 0.000 2.322 24 A HA 0.786 5.106 4.320 0.000 0.000 0.327 24 A C -0.443 177.103 177.584 -0.064 0.000 1.134 24 A CA -0.490 51.503 52.037 -0.074 0.000 0.831 24 A CB 1.083 20.031 19.000 -0.086 0.000 1.288 24 A HN 0.795 nan 8.150 nan 0.000 0.472 25 S N -0.819 114.843 115.700 -0.062 0.000 2.588 25 S HA 0.871 5.341 4.470 0.000 0.000 0.269 25 S C -0.001 174.550 174.600 -0.081 0.000 1.157 25 S CA 0.342 58.499 58.200 -0.071 0.000 0.824 25 S CB 0.813 63.978 63.200 -0.058 0.000 1.126 25 S HN 2.865 nan 8.310 nan 0.000 0.464 26 G N 0.368 109.095 108.800 -0.121 0.000 2.548 26 G HA2 -0.060 3.900 3.960 0.000 0.000 0.208 26 G HA3 -0.060 3.900 3.960 0.000 0.000 0.208 26 G C -0.910 173.866 174.900 -0.207 0.000 1.308 26 G CA -0.594 44.406 45.100 -0.166 0.000 0.924 26 G HN 1.143 nan 8.290 nan 0.000 0.540 27 Y N 0.834 121.035 120.300 -0.166 0.000 2.712 27 Y HA 0.412 4.962 4.550 0.000 0.000 0.333 27 Y C 1.376 176.960 175.900 -0.526 0.000 1.225 27 Y CA 1.235 59.111 58.100 -0.373 0.000 1.499 27 Y CB 0.861 39.108 38.460 -0.356 0.000 1.288 27 Y HN 0.513 nan 8.280 nan 0.000 0.575 28 T N 5.101 119.350 114.554 -0.509 0.000 2.881 28 T HA 0.532 4.882 4.350 0.000 0.000 0.290 28 T C -1.209 173.135 174.700 -0.593 0.000 1.000 28 T CA -0.644 61.204 62.100 -0.420 0.000 0.978 28 T CB 0.474 69.227 68.868 -0.191 0.000 0.997 28 T HN 0.220 nan 8.240 nan 0.000 0.443 29 F N 0.723 120.694 119.950 0.035 0.000 2.593 29 F HA 0.394 4.921 4.527 0.000 0.000 0.320 29 F C 1.938 177.732 175.800 -0.011 0.000 1.060 29 F CA -1.192 56.816 58.000 0.013 0.000 0.940 29 F CB 1.331 40.333 39.000 0.004 0.000 1.268 29 F HN 0.610 nan 8.300 nan 0.000 0.475 30 T N -3.288 111.380 114.554 0.189 0.000 2.915 30 T HA -0.142 4.208 4.350 0.000 0.000 0.269 30 T C 1.702 176.418 174.700 0.026 0.000 1.071 30 T CA 1.415 63.557 62.100 0.071 0.000 1.132 30 T CB -0.578 68.326 68.868 0.061 0.000 0.878 30 T HN 0.541 nan 8.240 nan 0.000 0.479 31 S N 0.621 116.371 115.700 0.084 0.000 2.607 31 S HA 0.051 4.521 4.470 0.000 0.000 0.224 31 S C 0.144 174.797 174.600 0.089 0.000 0.969 31 S CA -0.330 57.913 58.200 0.072 0.000 0.927 31 S CB -0.590 62.664 63.200 0.090 0.000 0.772 31 S HN 0.387 nan 8.310 nan 0.000 0.533 32 D N 1.756 122.196 120.400 0.067 0.000 2.425 32 D HA 0.260 4.900 4.640 0.000 0.000 0.247 32 D C -1.013 175.247 176.300 -0.066 0.000 1.147 32 D CA 0.334 54.385 54.000 0.085 0.000 0.879 32 D CB 0.306 41.148 40.800 0.069 0.000 1.179 32 D HN 0.441 nan 8.370 nan 0.000 0.456 33 W N 2.549 123.880 121.300 0.052 0.000 2.587 33 W HA 0.393 5.053 4.660 0.000 0.000 0.324 33 W C -0.305 176.235 176.519 0.034 0.000 1.040 33 W CA -0.742 56.620 57.345 0.028 0.000 1.222 33 W CB 1.019 30.519 29.460 0.067 0.000 1.381 33 W HN 0.081 nan 8.180 nan 0.000 0.483 34 I N 4.382 125.014 120.570 0.102 0.000 2.359 34 I HA 0.245 4.415 4.170 0.000 0.000 0.294 34 I C 0.269 176.314 176.117 -0.120 0.000 0.987 34 I CA -0.876 60.404 61.300 -0.034 0.000 1.225 34 I CB 0.626 38.548 38.000 -0.129 0.000 1.366 34 I HN 0.446 nan 8.210 nan 0.000 0.466 35 H N 4.304 123.208 119.070 -0.276 0.000 2.621 35 H HA 0.345 4.901 4.556 0.000 0.000 0.360 35 H C -1.365 173.629 175.328 -0.557 0.000 1.163 35 H CA -0.495 55.400 56.048 -0.256 0.000 1.194 35 H CB 2.113 31.718 29.762 -0.263 0.000 1.649 35 H HN 0.485 nan 8.280 nan 0.000 0.532 36 W N 1.244 122.475 121.300 -0.114 0.000 2.702 36 W HA 0.471 5.131 4.660 0.000 0.000 0.331 36 W C -0.883 175.605 176.519 -0.052 0.000 1.049 36 W CA -0.540 56.768 57.345 -0.062 0.000 1.230 36 W CB 1.718 31.153 29.460 -0.041 0.000 1.408 36 W HN 0.146 nan 8.180 nan 0.000 0.492 37 V N 3.399 123.500 119.914 0.312 0.000 2.577 37 V HA 0.352 4.472 4.120 0.000 0.000 0.303 37 V C -0.351 175.935 176.094 0.320 0.000 1.042 37 V CA -1.539 60.949 62.300 0.312 0.000 0.872 37 V CB 1.672 33.720 31.823 0.376 0.000 0.998 37 V HN 0.426 nan 8.190 nan 0.000 0.423 38 K N 4.056 124.558 120.400 0.169 0.000 2.183 38 K HA 0.595 4.915 4.320 0.000 0.000 0.274 38 K C -0.671 175.911 176.600 -0.031 0.000 1.009 38 K CA -0.459 55.753 56.287 -0.125 0.000 0.888 38 K CB 1.235 33.653 32.500 -0.135 0.000 1.078 38 K HN 0.772 nan 8.250 nan 0.000 0.459 39 Q N 4.785 124.515 119.800 -0.117 0.000 2.294 39 Q HA 0.239 4.579 4.340 0.000 0.000 0.264 39 Q C -1.307 174.667 176.000 -0.044 0.000 0.992 39 Q CA -0.790 55.026 55.803 0.021 0.000 0.747 39 Q CB 1.164 30.010 28.738 0.179 0.000 1.262 39 Q HN 0.596 nan 8.270 nan 0.000 0.452 40 R N 4.010 124.504 120.500 -0.009 0.000 2.459 40 R HA 0.453 4.793 4.340 0.000 0.000 0.281 40 R C -2.248 174.088 176.300 0.060 0.000 1.050 40 R CA -1.862 54.227 56.100 -0.019 0.000 1.055 40 R CB 0.417 30.674 30.300 -0.072 0.000 1.045 40 R HN 0.484 nan 8.270 nan 0.000 0.495 41 P HA -0.180 nan 4.420 nan 0.000 0.264 41 P C 0.648 178.026 177.300 0.131 0.000 1.179 41 P CA 1.035 64.180 63.100 0.075 0.000 0.763 41 P CB 0.445 32.178 31.700 0.055 0.000 0.806 42 G N 1.040 109.901 108.800 0.101 0.000 2.238 42 G HA2 -0.275 3.685 3.960 0.000 0.000 0.270 42 G HA3 -0.275 3.685 3.960 0.000 0.000 0.270 42 G C 0.309 175.256 174.900 0.078 0.000 0.977 42 G CA 0.848 46.001 45.100 0.089 0.000 0.639 42 G HN 0.727 nan 8.290 nan 0.000 0.544 43 H N -0.296 118.788 119.070 0.023 0.000 2.585 43 H HA 0.630 5.186 4.556 0.000 0.000 0.338 43 H C 1.156 176.503 175.328 0.031 0.000 1.295 43 H CA 0.643 56.707 56.048 0.027 0.000 1.356 43 H CB 1.126 30.906 29.762 0.030 0.000 1.736 43 H HN 0.365 nan 8.280 nan 0.000 0.629 44 G N -0.461 108.403 108.800 0.105 0.000 2.606 44 G HA2 0.415 4.375 3.960 0.000 0.000 0.262 44 G HA3 0.415 4.375 3.960 0.000 0.000 0.262 44 G C -0.856 174.122 174.900 0.129 0.000 1.394 44 G CA -0.816 44.334 45.100 0.083 0.000 1.044 44 G HN 0.487 nan 8.290 nan 0.000 0.553 45 L N 0.445 121.741 121.223 0.122 0.000 2.319 45 L HA 0.378 4.718 4.340 0.000 0.000 0.280 45 L C 0.209 177.207 176.870 0.214 0.000 1.099 45 L CA -0.100 54.845 54.840 0.175 0.000 0.828 45 L CB 1.073 43.241 42.059 0.182 0.000 1.150 45 L HN 0.532 nan 8.230 nan 0.000 0.442 46 E N 3.165 123.502 120.200 0.229 0.000 2.155 46 E HA 0.120 4.470 4.350 0.000 0.000 0.264 46 E C -1.436 175.355 176.600 0.318 0.000 0.886 46 E CA -0.820 55.729 56.400 0.248 0.000 0.752 46 E CB 1.099 30.907 29.700 0.180 0.000 1.133 46 E HN 0.509 nan 8.360 nan 0.000 0.414 47 W N 7.841 129.257 121.300 0.193 0.000 2.585 47 W HA 0.218 4.878 4.660 0.000 0.000 0.337 47 W C 0.117 176.769 176.519 0.222 0.000 1.226 47 W CA -0.259 57.216 57.345 0.217 0.000 1.463 47 W CB 0.177 29.771 29.460 0.224 0.000 1.458 47 W HN 0.669 nan 8.180 nan 0.000 0.458 48 I N 4.880 125.271 120.570 -0.300 0.000 2.233 48 I HA 0.152 4.322 4.170 0.000 0.000 0.243 48 I C 1.596 177.213 176.117 -0.834 0.000 1.093 48 I CA 1.162 62.254 61.300 -0.346 0.000 1.380 48 I CB -0.750 37.217 38.000 -0.056 0.000 1.067 48 I HN 0.507 nan 8.210 nan 0.000 0.413 49 G N 0.463 108.429 108.800 -1.390 0.000 2.320 49 G HA2 0.400 4.360 3.960 0.000 0.000 0.296 49 G HA3 0.400 4.360 3.960 0.000 0.000 0.296 49 G C -1.860 172.700 174.900 -0.566 0.000 1.306 49 G CA -0.539 43.820 45.100 -1.235 0.000 0.836 49 G HN 0.223 nan 8.290 nan 0.000 0.517 50 E N -1.243 118.832 120.200 -0.208 0.000 2.429 50 E HA 0.784 5.134 4.350 0.000 0.000 0.276 50 E C -1.712 174.909 176.600 0.035 0.000 0.953 50 E CA -1.015 55.342 56.400 -0.073 0.000 0.787 50 E CB 2.839 32.477 29.700 -0.104 0.000 1.307 50 E HN 0.898 nan 8.360 nan 0.000 0.458 51 I N 1.196 121.822 120.570 0.093 0.000 2.913 51 I HA 0.487 4.657 4.170 0.000 0.000 0.302 51 I C -1.722 174.289 176.117 -0.177 0.000 1.246 51 I CA -1.200 60.108 61.300 0.013 0.000 1.010 51 I CB 2.257 40.265 38.000 0.013 0.000 1.259 51 I HN 0.766 nan 8.210 nan 0.000 0.434 52 I N 8.274 128.565 120.570 -0.465 0.000 2.390 52 I HA 0.445 4.615 4.170 0.000 0.000 0.283 52 I C -2.109 173.820 176.117 -0.313 0.000 1.016 52 I CA -2.309 58.547 61.300 -0.740 0.000 1.151 52 I CB 1.943 39.050 38.000 -1.488 0.000 1.293 52 I HN 0.424 nan 8.210 nan 0.000 0.458 53 P HA -0.149 nan 4.420 nan 0.000 0.215 53 P C 1.695 178.951 177.300 -0.074 0.000 1.157 53 P CA 1.230 64.272 63.100 -0.096 0.000 0.874 53 P CB 0.278 31.928 31.700 -0.083 0.000 0.790 54 S N -2.522 113.121 115.700 -0.095 0.000 2.409 54 S HA -0.247 4.223 4.470 0.000 0.000 0.237 54 S C 1.699 176.322 174.600 0.037 0.000 1.060 54 S CA 1.681 59.861 58.200 -0.033 0.000 1.052 54 S CB -0.727 62.450 63.200 -0.039 0.000 0.871 54 S HN 0.243 nan 8.310 nan 0.000 0.465 55 Y N -1.208 118.997 120.300 -0.157 0.000 2.452 55 Y HA 0.365 4.915 4.550 0.000 0.000 0.262 55 Y C 1.498 177.347 175.900 -0.086 0.000 1.089 55 Y CA 0.707 58.741 58.100 -0.111 0.000 1.262 55 Y CB 0.789 39.160 38.460 -0.149 0.000 1.236 55 Y HN 0.256 nan 8.280 nan 0.000 0.512 56 G N 1.250 110.079 108.800 0.049 0.000 2.175 56 G HA2 -0.310 3.650 3.960 0.000 0.000 0.244 56 G HA3 -0.310 3.650 3.960 0.000 0.000 0.244 56 G C 0.206 175.155 174.900 0.082 0.000 0.982 56 G CA 0.146 45.260 45.100 0.024 0.000 0.641 56 G HN 0.325 nan 8.290 nan 0.000 0.527 57 R N 1.164 121.775 120.500 0.185 0.000 2.389 57 R HA 0.721 5.061 4.340 0.000 0.000 0.295 57 R C 0.204 176.540 176.300 0.059 0.000 1.075 57 R CA 0.702 56.907 56.100 0.175 0.000 1.005 57 R CB 0.526 30.972 30.300 0.242 0.000 0.987 57 R HN 1.099 nan 8.270 nan 0.000 0.452 58 A N 4.180 127.030 122.820 0.050 0.000 2.454 58 A HA 0.649 4.969 4.320 0.000 0.000 0.302 58 A C -1.358 176.112 177.584 -0.189 0.000 1.079 58 A CA -0.950 51.038 52.037 -0.082 0.000 0.731 58 A CB 1.484 20.344 19.000 -0.232 0.000 1.299 58 A HN 0.813 nan 8.150 nan 0.000 0.413 59 N N 0.038 118.569 118.700 -0.282 0.000 2.225 59 N HA 0.604 5.345 4.740 0.000 0.000 0.298 59 N C -1.888 173.391 175.510 -0.385 0.000 1.076 59 N CA -0.020 52.928 53.050 -0.169 0.000 0.792 59 N CB 1.737 40.310 38.487 0.144 0.000 1.498 59 N HN 0.571 nan 8.380 nan 0.000 0.474 60 Y N -0.489 119.896 120.300 0.141 0.000 2.524 60 Y HA 0.301 4.851 4.550 0.000 0.000 0.344 60 Y C 0.645 176.645 175.900 0.167 0.000 1.012 60 Y CA -1.196 56.908 58.100 0.008 0.000 1.068 60 Y CB 0.892 39.345 38.460 -0.012 0.000 1.249 60 Y HN 0.409 nan 8.280 nan 0.000 0.468 61 N N 1.956 120.802 118.700 0.243 0.000 2.434 61 N HA -0.056 4.684 4.740 0.000 0.000 0.268 61 N C 0.082 175.767 175.510 0.292 0.000 1.256 61 N CA 0.491 53.813 53.050 0.454 0.000 0.914 61 N CB 0.467 39.181 38.487 0.379 0.000 1.088 61 N HN 0.803 nan 8.380 nan 0.000 0.478 62 E N 2.489 122.852 120.200 0.272 0.000 2.489 62 E HA -0.038 4.313 4.350 0.000 0.000 0.193 62 E C 0.693 177.378 176.600 0.141 0.000 1.057 62 E CA 0.140 56.649 56.400 0.182 0.000 0.866 62 E CB 0.342 30.141 29.700 0.164 0.000 0.916 62 E HN 0.582 nan 8.360 nan 0.000 0.500 63 K N 1.327 121.822 120.400 0.159 0.000 2.404 63 K HA 0.111 4.431 4.320 0.000 0.000 0.194 63 K C 0.399 177.064 176.600 0.108 0.000 1.023 63 K CA 0.121 56.484 56.287 0.126 0.000 1.094 63 K CB 0.353 32.936 32.500 0.138 0.000 0.841 63 K HN 0.152 nan 8.250 nan 0.000 0.523 64 I N -1.757 118.878 120.570 0.109 0.000 2.969 64 I HA 0.349 4.519 4.170 0.000 0.000 0.307 64 I C -1.412 174.741 176.117 0.059 0.000 1.149 64 I CA -1.427 59.924 61.300 0.084 0.000 1.008 64 I CB 1.787 39.846 38.000 0.098 0.000 1.232 64 I HN -0.208 nan 8.210 nan 0.000 0.435 65 Q N 3.009 122.833 119.800 0.039 0.000 2.310 65 Q HA 0.032 4.372 4.340 0.000 0.000 0.315 65 Q C -0.439 175.557 176.000 -0.006 0.000 1.081 65 Q CA 0.730 56.540 55.803 0.013 0.000 0.981 65 Q CB 0.227 28.970 28.738 0.009 0.000 1.184 65 Q HN 0.420 nan 8.270 nan 0.000 0.389 66 K N 2.899 123.271 120.400 -0.046 0.000 2.250 66 K HA 0.051 4.371 4.320 0.000 0.000 0.285 66 K C -0.031 176.501 176.600 -0.113 0.000 1.097 66 K CA -0.158 56.062 56.287 -0.111 0.000 0.913 66 K CB 0.363 32.750 32.500 -0.188 0.000 1.179 66 K HN 0.399 nan 8.250 nan 0.000 0.462 67 K N 1.335 121.679 120.400 -0.094 0.000 2.367 67 K HA 0.148 4.468 4.320 0.000 0.000 0.195 67 K C 0.342 176.860 176.600 -0.136 0.000 1.060 67 K CA 0.069 56.301 56.287 -0.093 0.000 1.022 67 K CB 1.096 33.563 32.500 -0.054 0.000 0.894 67 K HN 0.534 nan 8.250 nan 0.000 0.540 68 A N 0.932 123.661 122.820 -0.152 0.000 2.299 68 A HA 0.679 4.999 4.320 0.000 0.000 0.332 68 A C -0.556 176.914 177.584 -0.190 0.000 1.131 68 A CA -0.200 51.739 52.037 -0.163 0.000 0.844 68 A CB 1.108 20.037 19.000 -0.118 0.000 1.251 68 A HN 0.014 nan 8.150 nan 0.000 0.486 69 T N 1.273 115.775 114.554 -0.087 0.000 3.071 69 T HA 0.498 4.848 4.350 0.000 0.000 0.311 69 T C -0.898 173.864 174.700 0.103 0.000 1.042 69 T CA -0.231 61.885 62.100 0.026 0.000 1.028 69 T CB 0.685 69.524 68.868 -0.047 0.000 1.068 69 T HN 0.499 nan 8.240 nan 0.000 0.451 70 L N 3.267 124.642 121.223 0.253 0.000 2.325 70 L HA 0.878 5.218 4.340 0.000 0.000 0.278 70 L C 0.614 177.567 176.870 0.137 0.000 1.023 70 L CA -0.786 54.133 54.840 0.133 0.000 0.811 70 L CB 1.889 44.012 42.059 0.107 0.000 1.249 70 L HN 0.839 nan 8.230 nan 0.000 0.431 71 T N -0.696 113.957 114.554 0.165 0.000 2.762 71 T HA 0.889 5.239 4.350 0.000 0.000 0.301 71 T C -1.151 173.700 174.700 0.251 0.000 1.299 71 T CA -0.740 61.471 62.100 0.185 0.000 1.005 71 T CB 2.253 71.228 68.868 0.178 0.000 1.377 71 T HN 0.867 nan 8.240 nan 0.000 0.504 72 A N 0.788 123.746 122.820 0.229 0.000 2.540 72 A HA 0.636 4.956 4.320 0.000 0.000 0.297 72 A C -1.633 176.071 177.584 0.201 0.000 1.056 72 A CA -0.694 51.454 52.037 0.186 0.000 0.700 72 A CB 1.659 20.686 19.000 0.045 0.000 1.280 72 A HN 0.950 nan 8.150 nan 0.000 0.398 73 D N 2.412 122.970 120.400 0.263 0.000 2.412 73 D HA 0.255 4.895 4.640 0.000 0.000 0.224 73 D C 0.597 176.948 176.300 0.085 0.000 1.093 73 D CA -0.299 53.822 54.000 0.201 0.000 0.850 73 D CB 0.973 41.965 40.800 0.321 0.000 1.046 73 D HN 0.546 nan 8.370 nan 0.000 0.507 74 K N 1.339 121.765 120.400 0.044 0.000 2.097 74 K HA -0.139 4.181 4.320 0.000 0.000 0.206 74 K C 2.123 178.728 176.600 0.008 0.000 1.049 74 K CA 1.405 57.698 56.287 0.011 0.000 0.933 74 K CB 0.037 32.537 32.500 -0.000 0.000 0.717 74 K HN 0.430 nan 8.250 nan 0.000 0.442 75 S N 1.190 116.902 115.700 0.019 0.000 2.359 75 S HA -0.161 4.309 4.470 0.000 0.000 0.224 75 S C 2.099 176.707 174.600 0.014 0.000 1.035 75 S CA 1.659 59.867 58.200 0.013 0.000 1.018 75 S CB -0.483 62.727 63.200 0.017 0.000 0.876 75 S HN 0.326 nan 8.310 nan 0.000 0.448 76 S N 1.267 116.986 115.700 0.033 0.000 2.575 76 S HA 0.201 4.671 4.470 0.000 0.000 0.215 76 S C 0.943 175.544 174.600 0.002 0.000 0.966 76 S CA 0.442 58.661 58.200 0.030 0.000 0.911 76 S CB -0.643 62.601 63.200 0.073 0.000 0.780 76 S HN 1.523 nan 8.310 nan 0.000 0.514 77 S N -0.361 115.334 115.700 -0.009 0.000 3.549 77 S HA -0.170 4.300 4.470 0.000 0.000 0.366 77 S C 0.001 174.546 174.600 -0.091 0.000 1.012 77 S CA 0.882 59.054 58.200 -0.046 0.000 1.141 77 S CB -2.925 60.244 63.200 -0.052 0.000 0.910 77 S HN 0.617 nan 8.310 nan 0.000 0.471 78 T N 1.615 116.095 114.554 -0.123 0.000 2.797 78 T HA 0.766 5.116 4.350 0.000 0.000 0.279 78 T C 0.168 174.489 174.700 -0.632 0.000 0.991 78 T CA 0.066 61.969 62.100 -0.328 0.000 0.979 78 T CB 1.747 70.441 68.868 -0.291 0.000 0.943 78 T HN 1.026 nan 8.240 nan 0.000 0.444 79 A N 3.025 125.486 122.820 -0.598 0.000 2.324 79 A HA 0.876 5.196 4.320 0.000 0.000 0.330 79 A C -1.033 176.223 177.584 -0.546 0.000 1.165 79 A CA -0.671 51.108 52.037 -0.430 0.000 0.813 79 A CB 0.403 19.360 19.000 -0.071 0.000 1.197 79 A HN 0.708 nan 8.150 nan 0.000 0.484 80 F N 0.517 120.573 119.950 0.177 0.000 2.561 80 F HA 0.723 5.250 4.527 0.000 0.000 0.321 80 F C 0.057 175.763 175.800 -0.157 0.000 1.065 80 F CA -0.758 57.265 58.000 0.038 0.000 0.934 80 F CB 2.242 41.227 39.000 -0.024 0.000 1.215 80 F HN 0.518 nan 8.300 nan 0.000 0.471 81 M N 2.559 121.971 119.600 -0.315 0.000 2.151 81 M HA 0.407 4.887 4.480 0.000 0.000 0.290 81 M C -1.568 174.507 176.300 -0.376 0.000 0.965 81 M CA -0.725 54.227 55.300 -0.580 0.000 0.930 81 M CB 1.694 33.459 32.600 -1.391 0.000 1.560 81 M HN 0.699 nan 8.290 nan 0.000 0.438 82 Q N 5.049 124.708 119.800 -0.234 0.000 2.398 82 Q HA 0.522 4.862 4.340 0.000 0.000 0.251 82 Q C -1.894 173.980 176.000 -0.210 0.000 0.999 82 Q CA -0.116 55.572 55.803 -0.193 0.000 0.874 82 Q CB 0.756 29.419 28.738 -0.125 0.000 1.215 82 Q HN 0.820 nan 8.270 nan 0.000 0.470 83 L N 2.642 123.716 121.223 -0.247 0.000 2.312 83 L HA 0.639 4.979 4.340 0.000 0.000 0.281 83 L C -0.010 176.764 176.870 -0.159 0.000 1.070 83 L CA -0.612 54.090 54.840 -0.230 0.000 0.805 83 L CB 1.326 43.193 42.059 -0.321 0.000 1.174 83 L HN 0.756 nan 8.230 nan 0.000 0.434 84 S N -0.141 115.486 115.700 -0.123 0.000 2.546 84 S HA 0.477 4.947 4.470 0.000 0.000 0.274 84 S C -0.140 174.420 174.600 -0.067 0.000 1.121 84 S CA -0.616 57.530 58.200 -0.091 0.000 0.887 84 S CB 1.889 65.037 63.200 -0.087 0.000 1.094 84 S HN 0.585 nan 8.310 nan 0.000 0.474 85 S N 0.823 116.493 115.700 -0.051 0.000 3.631 85 S HA -0.124 4.346 4.470 0.000 0.000 0.366 85 S C 0.370 174.955 174.600 -0.026 0.000 0.993 85 S CA 0.639 58.819 58.200 -0.034 0.000 1.167 85 S CB -2.150 61.030 63.200 -0.033 0.000 0.909 85 S HN 0.704 nan 8.310 nan 0.000 0.478 86 L N 0.774 121.981 121.223 -0.027 0.000 2.476 86 L HA 0.506 4.846 4.340 0.000 0.000 0.264 86 L C 1.166 178.040 176.870 0.006 0.000 1.224 86 L CA 0.263 55.096 54.840 -0.012 0.000 0.821 86 L CB 0.218 42.267 42.059 -0.017 0.000 1.101 86 L HN 0.549 nan 8.230 nan 0.000 0.488 87 T N -3.968 110.598 114.554 0.021 0.000 2.754 87 T HA 0.208 4.558 4.350 0.000 0.000 0.296 87 T C 0.822 175.547 174.700 0.041 0.000 1.205 87 T CA -0.121 61.995 62.100 0.027 0.000 1.009 87 T CB 1.274 70.155 68.868 0.021 0.000 1.368 87 T HN 0.630 nan 8.240 nan 0.000 0.509 88 S N 0.041 115.766 115.700 0.043 0.000 2.407 88 S HA -0.229 4.241 4.470 0.000 0.000 0.235 88 S C 1.693 176.321 174.600 0.047 0.000 1.036 88 S CA 1.957 60.188 58.200 0.052 0.000 1.013 88 S CB -0.950 62.279 63.200 0.047 0.000 0.820 88 S HN 0.884 nan 8.310 nan 0.000 0.476 89 E N 2.209 122.430 120.200 0.036 0.000 2.267 89 E HA -0.156 4.194 4.350 0.000 0.000 0.197 89 E C 0.926 177.556 176.600 0.050 0.000 0.998 89 E CA 1.583 58.001 56.400 0.029 0.000 0.830 89 E CB -0.526 29.188 29.700 0.023 0.000 0.751 89 E HN 0.664 nan 8.360 nan 0.000 0.491 90 D N -0.353 120.092 120.400 0.075 0.000 2.349 90 D HA 0.052 4.692 4.640 0.000 0.000 0.214 90 D C -0.238 176.175 176.300 0.188 0.000 1.063 90 D CA 0.116 54.199 54.000 0.138 0.000 0.847 90 D CB 0.237 41.102 40.800 0.108 0.000 0.933 90 D HN -0.049 nan 8.370 nan 0.000 0.513 91 S N 0.789 116.558 115.700 0.116 0.000 2.465 91 S HA 0.509 4.979 4.470 0.000 0.000 0.280 91 S C 0.254 174.895 174.600 0.069 0.000 1.232 91 S CA -0.288 57.979 58.200 0.112 0.000 1.066 91 S CB 0.941 64.190 63.200 0.083 0.000 0.929 91 S HN 0.380 nan 8.310 nan 0.000 0.494 92 A N 3.298 126.162 122.820 0.073 0.000 2.410 92 A HA 0.570 4.890 4.320 0.000 0.000 0.300 92 A C -1.432 176.060 177.584 -0.152 0.000 1.077 92 A CA -0.726 51.251 52.037 -0.100 0.000 0.610 92 A CB 0.476 19.322 19.000 -0.257 0.000 1.371 92 A HN 0.491 nan 8.150 nan 0.000 0.510 93 V N 0.890 120.652 119.914 -0.253 0.000 2.432 93 V HA 0.448 4.568 4.120 0.000 0.000 0.275 93 V C -1.189 174.644 176.094 -0.435 0.000 1.043 93 V CA 0.079 62.213 62.300 -0.276 0.000 0.925 93 V CB 0.477 32.108 31.823 -0.320 0.000 0.985 93 V HN 0.623 nan 8.190 nan 0.000 0.466 94 Y N 4.412 124.633 120.300 -0.132 0.000 2.334 94 Y HA 0.552 5.102 4.550 0.000 0.000 0.336 94 Y C -0.292 175.638 175.900 0.050 0.000 0.960 94 Y CA -0.530 57.601 58.100 0.052 0.000 1.164 94 Y CB 1.099 39.630 38.460 0.119 0.000 1.155 94 Y HN 0.529 nan 8.280 nan 0.000 0.478 95 Y N 2.185 122.689 120.300 0.340 0.000 2.361 95 Y HA 0.498 5.048 4.550 0.000 0.000 0.332 95 Y C 0.432 176.352 175.900 0.034 0.000 1.101 95 Y CA -1.218 57.032 58.100 0.249 0.000 1.137 95 Y CB 1.094 39.777 38.460 0.371 0.000 1.207 95 Y HN 0.672 nan 8.280 nan 0.000 0.463 96 c N 0.852 119.357 118.600 -0.159 0.000 2.391 96 c HA 1.017 5.587 4.570 0.000 0.000 0.339 96 c C -0.133 173.630 174.090 -0.545 0.000 1.205 96 c CA -0.836 54.966 56.329 -0.879 0.000 1.937 96 c CB 0.273 41.875 42.510 -1.513 0.000 2.341 96 c HN 1.012 nan 8.230 nan 0.000 0.516 97 A N 2.621 125.010 122.820 -0.719 0.000 2.515 97 A HA 0.845 5.165 4.320 0.000 0.000 0.298 97 A C -0.775 176.520 177.584 -0.482 0.000 1.059 97 A CA -0.652 50.910 52.037 -0.791 0.000 0.698 97 A CB 1.248 19.231 19.000 -1.696 0.000 1.289 97 A HN 1.078 nan 8.150 nan 0.000 0.404 98 R N 1.458 121.784 120.500 -0.289 0.000 2.346 98 R HA 0.476 4.816 4.340 0.000 0.000 0.311 98 R C -0.985 175.352 176.300 0.061 0.000 0.983 98 R CA -0.193 55.870 56.100 -0.062 0.000 0.880 98 R CB 1.030 31.312 30.300 -0.029 0.000 1.100 98 R HN 0.785 nan 8.270 nan 0.000 0.453 99 E N 4.465 124.787 120.200 0.203 0.000 2.191 99 E HA 0.179 4.529 4.350 0.000 0.000 0.263 99 E C -0.555 176.136 176.600 0.152 0.000 0.881 99 E CA -0.731 55.771 56.400 0.171 0.000 0.757 99 E CB 1.032 30.903 29.700 0.286 0.000 1.147 99 E HN 0.536 nan 8.360 nan 0.000 0.414 100 R N 2.463 122.962 120.500 -0.001 0.000 4.054 100 R HA 0.103 4.443 4.340 0.000 0.000 0.227 100 R C 0.924 177.228 176.300 0.007 0.000 1.902 100 R CA 0.561 56.686 56.100 0.042 0.000 1.590 100 R CB -0.792 29.506 30.300 -0.004 0.000 1.245 100 R HN 0.842 nan 8.270 nan 0.000 0.647 101 G N 2.094 110.961 108.800 0.112 0.000 2.244 101 G HA2 -0.328 3.632 3.960 0.000 0.000 0.274 101 G HA3 -0.328 3.632 3.960 0.000 0.000 0.274 101 G C 0.104 174.925 174.900 -0.132 0.000 1.002 101 G CA 1.021 46.152 45.100 0.051 0.000 0.740 101 G HN 0.548 nan 8.290 nan 0.000 0.516 102 D N -1.959 118.278 120.400 -0.271 0.000 2.462 102 D HA 0.426 5.066 4.640 0.000 0.000 0.221 102 D C 1.672 177.756 176.300 -0.359 0.000 1.173 102 D CA 0.319 54.139 54.000 -0.299 0.000 0.831 102 D CB -0.240 40.386 40.800 -0.289 0.000 1.001 102 D HN 1.306 nan 8.370 nan 0.000 0.499 103 G N -0.095 108.463 108.800 -0.403 0.000 2.234 103 G HA2 -0.266 3.694 3.960 0.000 0.000 0.235 103 G HA3 -0.266 3.694 3.960 0.000 0.000 0.235 103 G C 0.042 174.649 174.900 -0.489 0.000 0.997 103 G CA 0.289 45.157 45.100 -0.387 0.000 0.623 103 G HN 0.540 nan 8.290 nan 0.000 0.514 104 Y N -0.753 119.315 120.300 -0.387 0.000 2.587 104 Y HA 0.799 5.349 4.550 0.000 0.000 0.337 104 Y C -0.203 175.456 175.900 -0.401 0.000 1.065 104 Y CA -3.123 54.695 58.100 -0.471 0.000 1.126 104 Y CB 0.871 39.203 38.460 -0.214 0.000 1.279 104 Y HN 0.019 nan 8.280 nan 0.000 0.489 105 F N 1.203 121.212 119.950 0.099 0.000 2.334 105 F HA 0.603 5.130 4.527 0.000 0.000 0.367 105 F C 0.933 176.834 175.800 0.168 0.000 1.115 105 F CA -0.720 57.221 58.000 -0.098 0.000 1.116 105 F CB 1.690 40.433 39.000 -0.428 0.000 1.230 105 F HN 0.866 nan 8.300 nan 0.000 0.484 106 A N 3.095 126.116 122.820 0.335 0.000 1.874 106 A HA 0.161 4.481 4.320 0.000 0.000 0.214 106 A C 0.666 178.423 177.584 0.287 0.000 1.189 106 A CA 1.161 53.400 52.037 0.336 0.000 0.615 106 A CB -0.092 19.091 19.000 0.304 0.000 0.830 106 A HN 0.538 nan 8.150 nan 0.000 0.443 107 V N -5.710 114.307 119.914 0.171 0.000 2.876 107 V HA 0.806 4.926 4.120 0.000 0.000 0.312 107 V C -1.376 174.747 176.094 0.048 0.000 1.085 107 V CA -1.370 61.054 62.300 0.207 0.000 0.945 107 V CB 1.231 33.129 31.823 0.126 0.000 1.017 107 V HN 0.404 nan 8.190 nan 0.000 0.428 108 W N 1.024 122.321 121.300 -0.006 0.000 2.902 108 W HA 0.878 5.538 4.660 0.000 0.000 0.346 108 W C 0.534 177.055 176.519 0.003 0.000 1.139 108 W CA -0.288 57.037 57.345 -0.033 0.000 1.139 108 W CB 1.858 31.278 29.460 -0.066 0.000 1.439 108 W HN 1.007 nan 8.180 nan 0.000 0.558 109 G N -0.149 108.819 108.800 0.279 0.000 2.522 109 G HA2 0.497 4.457 3.960 0.000 0.000 0.304 109 G HA3 0.497 4.457 3.960 0.000 0.000 0.304 109 G C 0.380 175.451 174.900 0.286 0.000 1.210 109 G CA -0.243 44.970 45.100 0.188 0.000 0.960 109 G HN 0.724 nan 8.290 nan 0.000 0.497 110 A N -0.947 121.979 122.820 0.177 0.000 2.209 110 A HA 0.501 4.821 4.320 0.000 0.000 0.212 110 A C 1.537 179.192 177.584 0.119 0.000 1.158 110 A CA 1.342 53.478 52.037 0.165 0.000 0.742 110 A CB -1.044 18.002 19.000 0.077 0.000 0.790 110 A HN 2.556 nan 8.150 nan 0.000 0.472 111 G N -1.756 107.090 108.800 0.076 0.000 2.728 111 G HA2 -0.045 3.915 3.960 0.000 0.000 0.686 111 G HA3 -0.045 3.915 3.960 0.000 0.000 0.686 111 G C -0.334 174.498 174.900 -0.112 0.000 1.337 111 G CA -0.248 44.730 45.100 -0.203 0.000 0.861 111 G HN 0.654 nan 8.290 nan 0.000 0.597 112 T N 2.438 116.967 114.554 -0.042 0.000 2.758 112 T HA 0.607 4.957 4.350 0.000 0.000 0.285 112 T C 0.604 175.309 174.700 0.008 0.000 0.981 112 T CA 0.026 62.132 62.100 0.010 0.000 0.965 112 T CB 1.277 70.193 68.868 0.081 0.000 0.927 112 T HN 0.774 nan 8.240 nan 0.000 0.448 113 T N 3.416 117.949 114.554 -0.036 0.000 2.794 113 T HA 0.377 4.727 4.350 0.000 0.000 0.296 113 T C 0.062 174.768 174.700 0.010 0.000 0.949 113 T CA -0.403 61.679 62.100 -0.031 0.000 1.101 113 T CB 0.424 69.244 68.868 -0.080 0.000 0.905 113 T HN 0.312 nan 8.240 nan 0.000 0.516 114 V N 4.708 124.670 119.914 0.080 0.000 2.378 114 V HA 0.389 4.509 4.120 0.000 0.000 0.288 114 V C 0.367 176.501 176.094 0.067 0.000 1.016 114 V CA -0.759 61.589 62.300 0.080 0.000 0.840 114 V CB 1.649 33.557 31.823 0.141 0.000 0.994 114 V HN 0.950 nan 8.190 nan 0.000 0.431 115 T N 4.077 118.646 114.554 0.025 0.000 2.925 115 T HA 0.689 5.039 4.350 0.000 0.000 0.285 115 T C -0.456 174.288 174.700 0.073 0.000 1.021 115 T CA -0.514 61.609 62.100 0.039 0.000 1.042 115 T CB 2.031 70.879 68.868 -0.033 0.000 1.037 115 T HN 0.328 nan 8.240 nan 0.000 0.481 116 V N 2.896 122.873 119.914 0.105 0.000 2.488 116 V HA 0.736 4.856 4.120 0.000 0.000 0.293 116 V C -0.335 175.837 176.094 0.130 0.000 1.027 116 V CA -0.490 61.869 62.300 0.099 0.000 0.862 116 V CB 0.966 32.831 31.823 0.071 0.000 1.008 116 V HN 1.177 nan 8.190 nan 0.000 0.428 117 S N 2.665 118.453 115.700 0.148 0.000 2.656 117 S HA 0.367 4.837 4.470 0.000 0.000 0.265 117 S C 0.471 175.137 174.600 0.110 0.000 1.132 117 S CA 0.093 58.376 58.200 0.139 0.000 0.819 117 S CB 1.472 64.790 63.200 0.198 0.000 1.119 117 S HN 0.829 nan 8.310 nan 0.000 0.476 118 S N 0.157 115.890 115.700 0.056 0.000 2.503 118 S HA 0.519 4.989 4.470 0.000 0.000 0.215 118 S C 1.016 175.615 174.600 -0.002 0.000 1.003 118 S CA 0.196 58.411 58.200 0.025 0.000 0.910 118 S CB -0.593 62.607 63.200 -0.001 0.000 0.790 118 S HN 1.464 nan 8.310 nan 0.000 0.514 119 A N 2.653 125.435 122.820 -0.063 0.000 2.540 119 A HA 0.411 4.731 4.320 0.000 0.000 0.239 119 A C 0.347 177.892 177.584 -0.065 0.000 1.061 119 A CA -0.470 51.428 52.037 -0.230 0.000 0.758 119 A CB -0.067 18.456 19.000 -0.796 0.000 0.991 119 A HN 0.554 nan 8.150 nan 0.000 0.502 120 K N 1.549 121.910 120.400 -0.064 0.000 2.185 120 K HA 0.463 4.783 4.320 0.000 0.000 0.271 120 K C -0.165 176.564 176.600 0.216 0.000 1.013 120 K CA -0.207 56.126 56.287 0.077 0.000 0.943 120 K CB -0.113 32.405 32.500 0.030 0.000 0.998 120 K HN 0.382 nan 8.250 nan 0.000 0.468 121 T N 2.547 117.262 114.554 0.267 0.000 2.908 121 T HA 0.097 4.447 4.350 0.000 0.000 0.301 121 T C -0.364 174.471 174.700 0.226 0.000 1.019 121 T CA 0.076 62.369 62.100 0.321 0.000 1.152 121 T CB -0.026 68.983 68.868 0.235 0.000 0.966 121 T HN 0.595 nan 8.240 nan 0.000 0.540 122 T N 6.389 121.086 114.554 0.238 0.000 2.906 122 T HA 0.387 4.737 4.350 0.000 0.000 0.302 122 T C -2.442 172.257 174.700 -0.003 0.000 1.002 122 T CA -1.146 61.026 62.100 0.119 0.000 0.988 122 T CB 1.670 70.616 68.868 0.130 0.000 0.972 122 T HN 0.362 nan 8.240 nan 0.000 0.447 123 P HA 0.219 nan 4.420 nan 0.000 0.271 123 P C -2.755 174.474 177.300 -0.119 0.000 1.233 123 P CA -1.240 61.767 63.100 -0.155 0.000 0.789 123 P CB -0.129 31.544 31.700 -0.045 0.000 0.951 124 P HA 0.184 nan 4.420 nan 0.000 0.284 124 P C -0.660 176.594 177.300 -0.076 0.000 1.258 124 P CA -0.391 62.698 63.100 -0.018 0.000 0.824 124 P CB 0.882 32.548 31.700 -0.058 0.000 1.038 125 S N 0.496 116.134 115.700 -0.103 0.000 2.462 125 S HA 0.394 4.864 4.470 0.000 0.000 0.294 125 S C -0.084 174.194 174.600 -0.536 0.000 1.144 125 S CA -0.553 57.448 58.200 -0.332 0.000 1.088 125 S CB 0.639 63.636 63.200 -0.338 0.000 1.009 125 S HN 0.196 nan 8.310 nan 0.000 0.484 126 V N 4.682 124.258 119.914 -0.563 0.000 2.357 126 V HA 0.445 4.565 4.120 0.000 0.000 0.284 126 V C -1.404 174.438 176.094 -0.420 0.000 1.018 126 V CA -0.700 61.355 62.300 -0.408 0.000 0.841 126 V CB 0.363 32.070 31.823 -0.193 0.000 0.991 126 V HN 0.773 nan 8.190 nan 0.000 0.437 127 Y N 4.958 125.292 120.300 0.057 0.000 2.393 127 Y HA 0.602 5.152 4.550 0.000 0.000 0.341 127 Y C -2.285 173.663 175.900 0.079 0.000 0.988 127 Y CA -3.226 54.910 58.100 0.061 0.000 1.078 127 Y CB 1.503 39.997 38.460 0.058 0.000 1.203 127 Y HN 0.447 nan 8.280 nan 0.000 0.453 128 P HA 0.259 nan 4.420 nan 0.000 0.271 128 P C -1.013 176.398 177.300 0.184 0.000 1.244 128 P CA -0.159 63.059 63.100 0.197 0.000 0.793 128 P CB 0.708 32.517 31.700 0.182 0.000 0.984 129 L N 0.071 121.391 121.223 0.161 0.000 2.528 129 L HA 0.706 5.046 4.340 0.000 0.000 0.267 129 L C -0.674 176.244 176.870 0.079 0.000 0.961 129 L CA -0.595 54.313 54.840 0.114 0.000 0.866 129 L CB 1.844 43.974 42.059 0.117 0.000 1.248 129 L HN 0.374 nan 8.230 nan 0.000 0.404 130 A N 3.785 126.657 122.820 0.087 0.000 2.498 130 A HA 0.982 5.302 4.320 0.000 0.000 0.298 130 A C -2.720 174.919 177.584 0.091 0.000 1.075 130 A CA -1.304 50.790 52.037 0.096 0.000 0.714 130 A CB 1.439 20.601 19.000 0.269 0.000 1.299 130 A HN 0.461 nan 8.150 nan 0.000 0.407 131 P HA 0.368 nan 4.420 nan 0.000 0.272 131 P C 0.390 177.747 177.300 0.095 0.000 1.248 131 P CA 0.130 63.278 63.100 0.080 0.000 0.799 131 P CB 0.453 32.211 31.700 0.097 0.000 0.997 132 G N -0.838 108.002 108.800 0.068 0.000 2.412 132 G HA2 0.281 4.241 3.960 0.000 0.000 0.318 132 G HA3 0.281 4.241 3.960 0.000 0.000 0.318 132 G C 0.867 175.802 174.900 0.058 0.000 1.146 132 G CA -0.438 44.697 45.100 0.058 0.000 0.882 132 G HN 0.367 nan 8.290 nan 0.000 0.501 133 S N 0.875 116.604 115.700 0.050 0.000 2.392 133 S HA -0.216 4.254 4.470 0.000 0.000 0.232 133 S C 2.372 176.993 174.600 0.035 0.000 1.041 133 S CA 1.671 59.896 58.200 0.042 0.000 1.026 133 S CB -0.108 63.110 63.200 0.030 0.000 0.845 133 S HN 0.865 nan 8.310 nan 0.000 0.465 134 A N 0.278 123.117 122.820 0.031 0.000 2.275 134 A HA 0.633 4.953 4.320 0.000 0.000 0.212 134 A C 0.918 178.518 177.584 0.027 0.000 1.201 134 A CA 0.211 52.263 52.037 0.025 0.000 0.843 134 A CB -0.155 18.857 19.000 0.019 0.000 0.873 134 A HN 0.402 nan 8.150 nan 0.000 0.492 135 A N 1.968 124.808 122.820 0.035 0.000 2.415 135 A HA 0.479 4.799 4.320 0.000 0.000 0.309 135 A C 0.645 178.253 177.584 0.039 0.000 1.356 135 A CA -0.621 51.437 52.037 0.034 0.000 0.998 135 A CB -0.082 18.941 19.000 0.038 0.000 1.145 135 A HN 0.540 nan 8.150 nan 0.000 0.545 136 Q N 2.146 121.965 119.800 0.031 0.000 2.474 136 Q HA 0.306 4.646 4.340 0.000 0.000 0.256 136 Q C -0.182 175.839 176.000 0.035 0.000 1.048 136 Q CA 0.523 56.344 55.803 0.031 0.000 0.922 136 Q CB -0.030 28.721 28.738 0.023 0.000 1.288 136 Q HN 0.707 nan 8.270 nan 0.000 0.484 137 T N -0.472 114.105 114.554 0.039 0.000 2.907 137 T HA 0.565 4.915 4.350 0.000 0.000 0.292 137 T C 0.081 174.800 174.700 0.032 0.000 1.043 137 T CA -0.857 61.268 62.100 0.041 0.000 1.003 137 T CB 1.482 70.390 68.868 0.066 0.000 1.084 137 T HN 0.777 nan 8.240 nan 0.000 0.483 138 N N 0.298 119.013 118.700 0.026 0.000 2.867 138 N HA 0.200 4.940 4.740 0.000 0.000 0.326 138 N C 1.367 176.890 175.510 0.022 0.000 1.355 138 N CA -0.192 52.870 53.050 0.020 0.000 0.830 138 N CB 0.251 38.746 38.487 0.012 0.000 1.152 138 N HN 0.698 nan 8.380 nan 0.000 0.569 139 S N -1.612 114.098 115.700 0.015 0.000 2.537 139 S HA 0.017 4.487 4.470 0.000 0.000 0.240 139 S C 0.602 175.210 174.600 0.013 0.000 0.981 139 S CA 0.546 58.755 58.200 0.015 0.000 0.948 139 S CB -0.446 62.760 63.200 0.009 0.000 0.759 139 S HN 0.567 nan 8.310 nan 0.000 0.531 140 M N 1.180 120.784 119.600 0.007 0.000 2.326 140 M HA 0.599 5.080 4.480 0.000 0.000 0.292 140 M C -1.236 175.055 176.300 -0.015 0.000 1.081 140 M CA -0.671 54.624 55.300 -0.008 0.000 0.919 140 M CB 2.406 34.993 32.600 -0.022 0.000 1.634 140 M HN 0.030 nan 8.290 nan 0.000 0.451 141 V N 3.460 123.354 119.914 -0.034 0.000 2.667 141 V HA 0.826 4.947 4.120 0.000 0.000 0.308 141 V C -0.991 175.002 176.094 -0.168 0.000 1.048 141 V CA -0.090 62.170 62.300 -0.066 0.000 0.928 141 V CB 2.338 34.154 31.823 -0.011 0.000 1.004 141 V HN 0.888 nan 8.190 nan 0.000 0.444 142 T N 7.783 122.228 114.554 -0.182 0.000 2.791 142 T HA 0.621 4.971 4.350 0.000 0.000 0.288 142 T C -0.358 174.167 174.700 -0.292 0.000 0.999 142 T CA -0.163 61.804 62.100 -0.222 0.000 0.952 142 T CB 0.837 69.634 68.868 -0.118 0.000 0.938 142 T HN 0.557 nan 8.240 nan 0.000 0.444 143 L N 1.716 122.694 121.223 -0.408 0.000 2.293 143 L HA 1.026 5.366 4.340 0.000 0.000 0.264 143 L C 0.712 177.416 176.870 -0.277 0.000 1.029 143 L CA -1.095 53.505 54.840 -0.400 0.000 0.897 143 L CB 1.685 43.372 42.059 -0.619 0.000 1.497 143 L HN 0.823 nan 8.230 nan 0.000 0.495 144 G N -0.950 107.799 108.800 -0.086 0.000 2.328 144 G HA2 0.448 4.409 3.960 0.000 0.000 0.295 144 G HA3 0.448 4.409 3.960 0.000 0.000 0.295 144 G C -1.913 173.219 174.900 0.386 0.000 1.413 144 G CA -0.271 44.937 45.100 0.180 0.000 0.817 144 G HN 0.937 nan 8.290 nan 0.000 0.546 145 c N -0.717 118.156 118.600 0.455 0.000 2.609 145 c HA 0.823 5.393 4.570 0.000 0.000 0.313 145 c C -0.504 173.713 174.090 0.212 0.000 1.175 145 c CA -1.169 55.326 56.329 0.276 0.000 1.434 145 c CB 0.587 43.188 42.510 0.152 0.000 2.005 145 c HN 1.340 nan 8.230 nan 0.000 0.471 146 L N 4.293 125.627 121.223 0.184 0.000 2.259 146 L HA 0.665 5.005 4.340 0.000 0.000 0.288 146 L C -0.345 176.594 176.870 0.115 0.000 1.051 146 L CA 0.024 54.973 54.840 0.181 0.000 0.824 146 L CB 0.796 42.995 42.059 0.234 0.000 1.206 146 L HN 0.703 nan 8.230 nan 0.000 0.429 147 V N 6.016 126.009 119.914 0.131 0.000 2.385 147 V HA 0.432 4.552 4.120 0.000 0.000 0.269 147 V C 0.207 176.431 176.094 0.216 0.000 1.043 147 V CA -0.445 61.930 62.300 0.126 0.000 0.906 147 V CB 0.622 32.539 31.823 0.156 0.000 0.995 147 V HN 0.881 nan 8.190 nan 0.000 0.467 148 K N 3.529 124.016 120.400 0.145 0.000 2.400 148 K HA 0.724 5.044 4.320 0.000 0.000 0.246 148 K C 0.517 177.179 176.600 0.104 0.000 0.995 148 K CA -0.112 56.254 56.287 0.132 0.000 0.840 148 K CB 2.005 34.604 32.500 0.166 0.000 1.293 148 K HN 0.912 nan 8.250 nan 0.000 0.445 149 G N 2.205 111.016 108.800 0.019 0.000 2.395 149 G HA2 -0.263 3.697 3.960 0.000 0.000 0.292 149 G HA3 -0.263 3.697 3.960 0.000 0.000 0.292 149 G C -0.798 174.141 174.900 0.064 0.000 0.953 149 G CA 1.270 46.373 45.100 0.005 0.000 1.207 149 G HN 0.680 nan 8.290 nan 0.000 0.503 150 Y N -1.713 118.639 120.300 0.087 0.000 2.602 150 Y HA 0.884 5.435 4.550 0.000 0.000 0.342 150 Y C -0.623 175.447 175.900 0.284 0.000 1.029 150 Y CA -3.601 54.526 58.100 0.045 0.000 1.080 150 Y CB 1.374 39.761 38.460 -0.121 0.000 1.284 150 Y HN 0.353 nan 8.280 nan 0.000 0.485 151 F N 2.797 122.964 119.950 0.363 0.000 2.631 151 F HA 0.831 5.358 4.527 0.000 0.000 0.308 151 F C -3.068 173.075 175.800 0.571 0.000 1.097 151 F CA -2.126 56.132 58.000 0.429 0.000 0.952 151 F CB 2.809 41.924 39.000 0.192 0.000 1.307 151 F HN 0.434 nan 8.300 nan 0.000 0.450 152 P HA 0.295 nan 4.420 nan 0.000 0.321 152 P C -1.342 175.930 177.300 -0.046 0.000 1.277 152 P CA -0.462 62.163 63.100 -0.790 0.000 0.839 152 P CB 1.705 32.827 31.700 -0.964 0.000 1.352 153 E N 0.410 120.489 120.200 -0.201 0.000 2.374 153 E HA 0.294 4.644 4.350 0.000 0.000 0.260 153 E C -1.858 174.633 176.600 -0.182 0.000 1.101 153 E CA -1.032 55.260 56.400 -0.180 0.000 0.907 153 E CB 0.267 29.759 29.700 -0.346 0.000 1.014 153 E HN 0.387 nan 8.360 nan 0.000 0.427 154 P HA 0.402 nan 4.420 nan 0.000 0.332 154 P C -1.037 176.135 177.300 -0.213 0.000 1.256 154 P CA -0.515 62.488 63.100 -0.161 0.000 0.819 154 P CB 1.335 32.955 31.700 -0.134 0.000 1.377 155 V N -5.063 114.729 119.914 -0.203 0.000 2.971 155 V HA 0.746 4.866 4.120 0.000 0.000 0.309 155 V C -0.859 175.148 176.094 -0.145 0.000 1.130 155 V CA -0.512 61.648 62.300 -0.234 0.000 0.964 155 V CB 1.408 32.981 31.823 -0.417 0.000 1.029 155 V HN 0.459 nan 8.190 nan 0.000 0.427 156 T N 2.867 117.343 114.554 -0.131 0.000 2.792 156 T HA 0.678 5.028 4.350 0.000 0.000 0.280 156 T C -0.545 174.086 174.700 -0.115 0.000 0.990 156 T CA -0.369 61.673 62.100 -0.098 0.000 0.960 156 T CB 1.454 70.270 68.868 -0.085 0.000 0.939 156 T HN 0.765 nan 8.240 nan 0.000 0.439 157 V N 4.449 124.302 119.914 -0.103 0.000 2.417 157 V HA 0.683 4.803 4.120 0.000 0.000 0.291 157 V C 0.542 176.522 176.094 -0.190 0.000 1.024 157 V CA -0.746 61.450 62.300 -0.173 0.000 0.861 157 V CB 1.530 33.279 31.823 -0.123 0.000 0.985 157 V HN 1.097 nan 8.190 nan 0.000 0.436 158 T N 0.381 114.750 114.554 -0.307 0.000 2.926 158 T HA 0.737 5.087 4.350 0.000 0.000 0.289 158 T C -1.355 173.060 174.700 -0.474 0.000 1.054 158 T CA -0.766 61.201 62.100 -0.222 0.000 1.015 158 T CB 1.900 70.702 68.868 -0.110 0.000 1.167 158 T HN 0.451 nan 8.240 nan 0.000 0.526 159 W N 0.954 122.242 121.300 -0.019 0.000 2.619 159 W HA 0.552 5.212 4.660 0.000 0.000 0.327 159 W C -0.211 176.303 176.519 -0.009 0.000 1.027 159 W CA -0.466 56.869 57.345 -0.017 0.000 1.233 159 W CB 0.913 30.354 29.460 -0.032 0.000 1.370 159 W HN 0.806 nan 8.180 nan 0.000 0.453 160 N N 2.337 121.137 118.700 0.167 0.000 2.746 160 N HA -0.219 4.521 4.740 0.000 0.000 0.250 160 N C 0.085 175.630 175.510 0.059 0.000 1.055 160 N CA 1.557 54.675 53.050 0.114 0.000 0.699 160 N CB -1.633 36.938 38.487 0.139 0.000 0.919 160 N HN 0.564 nan 8.380 nan 0.000 0.548 161 S N -2.485 113.223 115.700 0.013 0.000 3.581 161 S HA -0.169 4.301 4.470 0.000 0.000 0.354 161 S C 1.483 176.088 174.600 0.009 0.000 1.059 161 S CA 1.873 60.070 58.200 -0.004 0.000 1.060 161 S CB -1.580 61.623 63.200 0.004 0.000 0.908 161 S HN 1.653 nan 8.310 nan 0.000 0.475 162 G N -0.082 108.732 108.800 0.024 0.000 2.284 162 G HA2 -0.390 3.570 3.960 0.000 0.000 0.247 162 G HA3 -0.390 3.570 3.960 0.000 0.000 0.247 162 G C 1.138 176.069 174.900 0.052 0.000 1.012 162 G CA 1.055 46.176 45.100 0.036 0.000 0.618 162 G HN 1.725 nan 8.290 nan 0.000 0.521 163 S N -0.677 115.054 115.700 0.052 0.000 2.400 163 S HA 0.163 4.634 4.470 0.000 0.000 0.232 163 S C 1.109 175.742 174.600 0.055 0.000 1.025 163 S CA 1.529 59.758 58.200 0.048 0.000 0.993 163 S CB 0.056 63.284 63.200 0.047 0.000 0.808 163 S HN 1.299 nan 8.310 nan 0.000 0.478 164 L N 1.536 122.811 121.223 0.086 0.000 2.262 164 L HA 0.628 4.968 4.340 0.000 0.000 0.288 164 L C 0.762 177.682 176.870 0.082 0.000 1.035 164 L CA 0.026 54.912 54.840 0.076 0.000 0.820 164 L CB 1.433 43.551 42.059 0.098 0.000 1.204 164 L HN 0.189 nan 8.230 nan 0.000 0.424 165 S N 1.891 117.609 115.700 0.031 0.000 2.665 165 S HA 0.136 4.606 4.470 0.000 0.000 0.240 165 S C 0.721 175.300 174.600 -0.034 0.000 1.081 165 S CA 0.362 58.575 58.200 0.021 0.000 0.887 165 S CB 0.070 63.282 63.200 0.020 0.000 0.805 165 S HN 0.652 nan 8.310 nan 0.000 0.486 166 S N 0.924 116.595 115.700 -0.048 0.000 2.515 166 S HA 0.430 4.900 4.470 0.000 0.000 0.285 166 S C 1.002 175.518 174.600 -0.140 0.000 1.265 166 S CA 1.026 59.181 58.200 -0.077 0.000 1.079 166 S CB -0.266 62.900 63.200 -0.057 0.000 0.877 166 S HN 1.362 nan 8.310 nan 0.000 0.493 167 G N 3.081 111.772 108.800 -0.182 0.000 2.132 167 G HA2 -0.190 3.770 3.960 0.000 0.000 0.228 167 G HA3 -0.190 3.770 3.960 0.000 0.000 0.228 167 G C -0.100 174.525 174.900 -0.459 0.000 1.000 167 G CA -0.026 44.897 45.100 -0.295 0.000 0.693 167 G HN 0.949 nan 8.290 nan 0.000 0.515 168 V N 2.322 122.012 119.914 -0.374 0.000 2.427 168 V HA 0.630 4.750 4.120 0.000 0.000 0.286 168 V C -0.126 175.781 176.094 -0.310 0.000 1.034 168 V CA -0.827 61.270 62.300 -0.339 0.000 0.893 168 V CB 1.527 33.299 31.823 -0.084 0.000 0.982 168 V HN 0.359 nan 8.190 nan 0.000 0.452 169 H N 2.171 121.160 119.070 -0.136 0.000 2.727 169 H HA 0.456 5.012 4.556 0.000 0.000 0.330 169 H C -0.478 174.676 175.328 -0.289 0.000 0.986 169 H CA -0.585 55.288 56.048 -0.292 0.000 1.251 169 H CB 1.908 31.375 29.762 -0.490 0.000 1.493 169 H HN 0.514 nan 8.280 nan 0.000 0.515 170 T N 5.135 119.613 114.554 -0.126 0.000 2.821 170 T HA 0.293 4.644 4.350 0.000 0.000 0.307 170 T C 0.380 175.004 174.700 -0.127 0.000 1.034 170 T CA -0.566 61.523 62.100 -0.020 0.000 0.953 170 T CB -0.092 68.816 68.868 0.067 0.000 0.968 170 T HN 0.177 nan 8.240 nan 0.000 0.462 171 F N 3.311 123.330 119.950 0.115 0.000 2.490 171 F HA 0.322 4.849 4.527 0.000 0.000 0.336 171 F C -1.665 174.182 175.800 0.078 0.000 1.178 171 F CA -2.101 55.947 58.000 0.080 0.000 1.301 171 F CB -0.208 38.836 39.000 0.073 0.000 1.175 171 F HN 0.304 nan 8.300 nan 0.000 0.593 172 P HA 0.158 nan 4.420 nan 0.000 0.271 172 P C -0.944 176.460 177.300 0.172 0.000 1.216 172 P CA -0.192 62.998 63.100 0.151 0.000 0.771 172 P CB 0.586 32.359 31.700 0.122 0.000 0.864 173 A N 3.117 126.021 122.820 0.141 0.000 2.483 173 A HA 0.392 4.712 4.320 0.000 0.000 0.238 173 A C 0.223 177.933 177.584 0.210 0.000 1.070 173 A CA -0.114 52.026 52.037 0.171 0.000 0.770 173 A CB -0.223 18.829 19.000 0.086 0.000 1.008 173 A HN 0.472 nan 8.150 nan 0.000 0.497 174 V N 0.993 121.040 119.914 0.222 0.000 2.513 174 V HA 0.752 4.872 4.120 0.000 0.000 0.299 174 V C -0.468 175.732 176.094 0.177 0.000 1.035 174 V CA -0.983 61.424 62.300 0.177 0.000 0.889 174 V CB 1.231 33.108 31.823 0.091 0.000 0.988 174 V HN 0.918 nan 8.190 nan 0.000 0.440 175 L N 3.786 125.065 121.223 0.094 0.000 2.307 175 L HA 0.726 5.066 4.340 0.000 0.000 0.284 175 L C -0.391 176.405 176.870 -0.125 0.000 1.023 175 L CA 0.124 54.866 54.840 -0.163 0.000 0.810 175 L CB 1.338 43.263 42.059 -0.223 0.000 1.231 175 L HN 1.044 nan 8.230 nan 0.000 0.423 176 Q N 3.164 122.861 119.800 -0.172 0.000 2.280 176 Q HA 0.386 4.726 4.340 0.000 0.000 0.259 176 Q C -0.667 175.252 176.000 -0.136 0.000 0.964 176 Q CA -0.270 55.464 55.803 -0.114 0.000 0.844 176 Q CB 1.592 30.288 28.738 -0.070 0.000 1.334 176 Q HN 0.800 nan 8.270 nan 0.000 0.423 177 S N 3.790 119.418 115.700 -0.120 0.000 3.631 177 S HA -0.168 4.302 4.470 0.000 0.000 0.366 177 S C -0.442 174.052 174.600 -0.176 0.000 0.993 177 S CA 1.177 59.304 58.200 -0.123 0.000 1.167 177 S CB -1.200 61.944 63.200 -0.092 0.000 0.909 177 S HN 1.005 nan 8.310 nan 0.000 0.478 178 D N -1.384 118.875 120.400 -0.235 0.000 3.041 178 D HA -0.183 4.457 4.640 0.000 0.000 0.220 178 D C -0.216 175.859 176.300 -0.376 0.000 1.157 178 D CA 1.587 55.369 54.000 -0.364 0.000 0.876 178 D CB -1.199 39.377 40.800 -0.373 0.000 1.107 178 D HN 0.700 nan 8.370 nan 0.000 0.422 179 L N -0.505 120.540 121.223 -0.297 0.000 2.445 179 L HA 0.469 4.809 4.340 0.000 0.000 0.262 179 L C -0.226 176.427 176.870 -0.361 0.000 0.974 179 L CA -1.047 53.661 54.840 -0.220 0.000 0.822 179 L CB 1.686 43.667 42.059 -0.130 0.000 1.339 179 L HN -0.172 nan 8.230 nan 0.000 0.409 180 Y N 0.152 120.275 120.300 -0.293 0.000 2.458 180 Y HA 0.689 5.239 4.550 0.000 0.000 0.322 180 Y C 0.343 175.861 175.900 -0.637 0.000 1.259 180 Y CA -0.230 57.554 58.100 -0.526 0.000 1.302 180 Y CB 2.177 40.143 38.460 -0.823 0.000 1.314 180 Y HN 0.411 nan 8.280 nan 0.000 0.509 181 T N 2.263 116.721 114.554 -0.160 0.000 2.957 181 T HA 0.589 4.939 4.350 0.000 0.000 0.336 181 T C -1.954 172.825 174.700 0.132 0.000 1.462 181 T CA -0.779 61.313 62.100 -0.014 0.000 1.073 181 T CB 1.547 70.425 68.868 0.018 0.000 1.319 181 T HN 0.548 nan 8.240 nan 0.000 0.485 182 L N -1.001 120.348 121.223 0.210 0.000 2.794 182 L HA 0.942 5.282 4.340 0.000 0.000 0.261 182 L C -1.122 175.895 176.870 0.245 0.000 0.989 182 L CA -0.660 54.322 54.840 0.236 0.000 0.900 182 L CB 1.487 43.715 42.059 0.280 0.000 1.473 182 L HN 0.526 nan 8.230 nan 0.000 0.414 183 S N 0.296 116.168 115.700 0.286 0.000 2.607 183 S HA 0.887 5.357 4.470 0.000 0.000 0.303 183 S C -0.874 174.019 174.600 0.487 0.000 1.086 183 S CA -0.548 57.843 58.200 0.318 0.000 0.995 183 S CB 1.746 65.072 63.200 0.211 0.000 1.084 183 S HN 0.902 nan 8.310 nan 0.000 0.507 184 S N 1.279 117.243 115.700 0.440 0.000 2.547 184 S HA 0.707 5.177 4.470 0.000 0.000 0.281 184 S C -0.742 174.135 174.600 0.463 0.000 1.118 184 S CA -0.608 57.866 58.200 0.456 0.000 0.947 184 S CB 0.975 64.445 63.200 0.451 0.000 1.053 184 S HN 0.804 nan 8.310 nan 0.000 0.482 185 S N 2.775 118.651 115.700 0.293 0.000 2.607 185 S HA 0.889 5.359 4.470 0.000 0.000 0.303 185 S C -0.785 173.602 174.600 -0.355 0.000 1.086 185 S CA -0.700 57.525 58.200 0.041 0.000 0.995 185 S CB 1.585 64.893 63.200 0.181 0.000 1.084 185 S HN 1.171 nan 8.310 nan 0.000 0.507 186 V N 0.936 120.476 119.914 -0.623 0.000 2.971 186 V HA 0.775 4.895 4.120 0.000 0.000 0.309 186 V C -1.417 174.357 176.094 -0.533 0.000 1.130 186 V CA -0.148 61.672 62.300 -0.801 0.000 0.964 186 V CB 2.281 33.203 31.823 -1.502 0.000 1.029 186 V HN 1.141 nan 8.190 nan 0.000 0.427 187 T N 5.642 119.950 114.554 -0.410 0.000 2.906 187 T HA 0.617 4.967 4.350 0.000 0.000 0.302 187 T C -0.637 173.933 174.700 -0.217 0.000 1.002 187 T CA -0.225 61.705 62.100 -0.283 0.000 0.988 187 T CB 1.163 69.906 68.868 -0.207 0.000 0.972 187 T HN 1.208 nan 8.240 nan 0.000 0.447 188 V N 1.733 121.532 119.914 -0.191 0.000 2.960 188 V HA 0.841 4.961 4.120 0.000 0.000 0.315 188 V C -3.060 173.005 176.094 -0.047 0.000 1.087 188 V CA -3.461 58.775 62.300 -0.107 0.000 0.982 188 V CB 1.706 33.477 31.823 -0.087 0.000 1.039 188 V HN 0.421 nan 8.190 nan 0.000 0.437 189 P HA 0.191 nan 4.420 nan 0.000 0.266 189 P C 0.844 178.178 177.300 0.058 0.000 1.195 189 P CA 0.437 63.547 63.100 0.016 0.000 0.768 189 P CB 0.760 32.472 31.700 0.020 0.000 0.838 190 S N 1.714 117.450 115.700 0.061 0.000 2.365 190 S HA -0.193 4.277 4.470 0.000 0.000 0.225 190 S C 1.969 176.640 174.600 0.119 0.000 1.039 190 S CA 2.143 60.406 58.200 0.105 0.000 1.033 190 S CB -0.912 62.334 63.200 0.077 0.000 0.887 190 S HN 0.705 nan 8.310 nan 0.000 0.447 191 S N 2.348 118.093 115.700 0.074 0.000 2.365 191 S HA -0.182 4.288 4.470 0.000 0.000 0.225 191 S C 2.030 176.673 174.600 0.072 0.000 1.039 191 S CA 1.628 59.862 58.200 0.058 0.000 1.033 191 S CB -1.045 62.177 63.200 0.037 0.000 0.887 191 S HN 0.674 nan 8.310 nan 0.000 0.447 192 S N -0.925 114.829 115.700 0.091 0.000 2.469 192 S HA -0.036 4.434 4.470 0.000 0.000 0.238 192 S C 0.113 174.824 174.600 0.185 0.000 0.998 192 S CA 0.253 58.517 58.200 0.108 0.000 0.957 192 S CB -0.604 62.653 63.200 0.094 0.000 0.764 192 S HN 0.763 nan 8.310 nan 0.000 0.514 193 W N 2.476 123.774 121.300 -0.003 0.000 2.736 193 W HA 0.559 5.220 4.660 0.000 0.000 0.335 193 W C -2.560 173.962 176.519 0.005 0.000 1.059 193 W CA -2.176 55.170 57.345 0.002 0.000 1.226 193 W CB 1.753 31.211 29.460 -0.004 0.000 1.416 193 W HN -0.179 nan 8.180 nan 0.000 0.505 194 P HA -0.029 nan 4.420 nan 0.000 0.257 194 P C 1.224 178.322 177.300 -0.338 0.000 1.325 194 P CA 0.585 63.020 63.100 -1.109 0.000 0.850 194 P CB 0.600 31.516 31.700 -1.306 0.000 1.324 195 S N 0.724 116.322 115.700 -0.170 0.000 2.372 195 S HA -0.171 4.299 4.470 0.000 0.000 0.227 195 S C 0.759 175.353 174.600 -0.010 0.000 1.044 195 S CA 1.258 59.418 58.200 -0.067 0.000 1.050 195 S CB -0.388 62.802 63.200 -0.018 0.000 0.901 195 S HN 0.356 nan 8.310 nan 0.000 0.447 196 E N 1.032 121.263 120.200 0.050 0.000 2.183 196 E HA 0.343 4.693 4.350 0.000 0.000 0.271 196 E C -0.668 176.020 176.600 0.148 0.000 0.919 196 E CA -0.503 55.948 56.400 0.085 0.000 0.781 196 E CB 1.620 31.375 29.700 0.092 0.000 1.140 196 E HN 0.131 nan 8.360 nan 0.000 0.402 197 T N 1.357 115.987 114.554 0.127 0.000 2.926 197 T HA 0.160 4.510 4.350 0.000 0.000 0.307 197 T C -0.167 174.669 174.700 0.227 0.000 1.059 197 T CA -0.167 62.038 62.100 0.174 0.000 1.122 197 T CB 0.511 69.451 68.868 0.120 0.000 0.972 197 T HN 0.120 nan 8.240 nan 0.000 0.545 198 V N 3.622 123.713 119.914 0.296 0.000 2.445 198 V HA 0.355 4.476 4.120 0.000 0.000 0.283 198 V C -0.074 176.215 176.094 0.326 0.000 1.014 198 V CA -0.703 61.770 62.300 0.288 0.000 0.852 198 V CB 1.764 33.714 31.823 0.211 0.000 1.021 198 V HN 1.011 nan 8.190 nan 0.000 0.435 199 T N 3.367 118.087 114.554 0.277 0.000 2.856 199 T HA 0.405 4.755 4.350 0.000 0.000 0.283 199 T C -0.280 174.423 174.700 0.005 0.000 1.008 199 T CA -0.402 61.799 62.100 0.168 0.000 0.997 199 T CB 1.555 70.469 68.868 0.077 0.000 0.992 199 T HN 0.853 nan 8.240 nan 0.000 0.454 200 c N 3.629 122.030 118.600 -0.332 0.000 2.273 200 c HA 0.676 5.246 4.570 0.000 0.000 0.328 200 c C -0.234 173.541 174.090 -0.525 0.000 1.275 200 c CA -1.136 54.598 56.329 -0.991 0.000 1.704 200 c CB -1.458 40.023 42.510 -1.714 0.000 2.326 200 c HN 0.853 nan 8.230 nan 0.000 0.517 201 N N 3.014 121.444 118.700 -0.451 0.000 2.419 201 N HA 0.537 5.277 4.740 0.000 0.000 0.264 201 N C -0.917 174.434 175.510 -0.264 0.000 1.031 201 N CA -0.400 52.491 53.050 -0.264 0.000 0.951 201 N CB 1.662 40.042 38.487 -0.178 0.000 1.101 201 N HN 0.616 nan 8.380 nan 0.000 0.488 202 V N 1.437 121.231 119.914 -0.200 0.000 2.326 202 V HA 0.657 4.777 4.120 0.000 0.000 0.281 202 V C -0.198 175.822 176.094 -0.124 0.000 1.015 202 V CA -0.863 61.333 62.300 -0.173 0.000 0.823 202 V CB 0.873 32.595 31.823 -0.169 0.000 1.009 202 V HN 0.803 nan 8.190 nan 0.000 0.436 203 A N 3.874 126.625 122.820 -0.115 0.000 2.292 203 A HA 0.676 4.996 4.320 0.000 0.000 0.319 203 A C -0.422 177.115 177.584 -0.078 0.000 1.206 203 A CA -0.403 51.583 52.037 -0.085 0.000 0.835 203 A CB 0.475 19.424 19.000 -0.086 0.000 1.164 203 A HN 0.912 nan 8.150 nan 0.000 0.505 204 H N 4.428 123.406 119.070 -0.153 0.000 2.887 204 H HA 0.314 4.870 4.556 0.000 0.000 0.300 204 H C -2.508 172.754 175.328 -0.109 0.000 1.038 204 H CA -1.630 54.311 56.048 -0.177 0.000 1.352 204 H CB 2.065 31.702 29.762 -0.209 0.000 1.473 204 H HN 0.329 nan 8.280 nan 0.000 0.503 205 P HA -0.087 nan 4.420 nan 0.000 0.216 205 P C 1.221 178.355 177.300 -0.276 0.000 1.150 205 P CA 1.782 64.713 63.100 -0.281 0.000 0.837 205 P CB 0.240 31.796 31.700 -0.239 0.000 0.786 206 A N -0.466 122.064 122.820 -0.482 0.000 2.066 206 A HA -0.083 4.237 4.320 0.000 0.000 0.218 206 A C 1.982 179.572 177.584 0.009 0.000 1.157 206 A CA 1.820 53.739 52.037 -0.198 0.000 0.670 206 A CB -1.002 17.909 19.000 -0.148 0.000 0.804 206 A HN 0.323 nan 8.150 nan 0.000 0.453 207 S N -2.216 113.549 115.700 0.108 0.000 2.578 207 S HA 0.264 4.734 4.470 0.000 0.000 0.231 207 S C 0.438 175.090 174.600 0.086 0.000 0.994 207 S CA 0.634 58.935 58.200 0.170 0.000 0.956 207 S CB -0.317 63.047 63.200 0.275 0.000 0.870 207 S HN 0.676 nan 8.310 nan 0.000 0.494 208 S N 1.667 117.385 115.700 0.031 0.000 3.628 208 S HA -0.120 4.350 4.470 0.000 0.000 0.373 208 S C 0.195 174.807 174.600 0.019 0.000 0.968 208 S CA 0.928 59.132 58.200 0.007 0.000 1.215 208 S CB -2.480 60.724 63.200 0.007 0.000 0.912 208 S HN 1.199 nan 8.310 nan 0.000 0.495 209 T N -1.834 112.740 114.554 0.033 0.000 2.912 209 T HA 0.731 5.081 4.350 0.000 0.000 0.299 209 T C -1.020 173.680 174.700 0.000 0.000 1.052 209 T CA -0.959 61.154 62.100 0.022 0.000 0.996 209 T CB 2.512 71.402 68.868 0.037 0.000 1.070 209 T HN 0.341 nan 8.240 nan 0.000 0.465 210 K N 2.440 122.828 120.400 -0.020 0.000 2.652 210 K HA 0.564 4.884 4.320 0.000 0.000 0.249 210 K C -0.827 175.744 176.600 -0.048 0.000 0.986 210 K CA -0.797 55.465 56.287 -0.042 0.000 0.867 210 K CB 1.647 34.121 32.500 -0.044 0.000 1.201 210 K HN 0.781 nan 8.250 nan 0.000 0.450 211 V N -0.390 119.486 119.914 -0.064 0.000 2.975 211 V HA 0.676 4.796 4.120 0.000 0.000 0.318 211 V C -0.715 175.330 176.094 -0.083 0.000 1.077 211 V CA -0.545 61.717 62.300 -0.064 0.000 1.000 211 V CB 1.833 33.616 31.823 -0.067 0.000 1.066 211 V HN 0.657 nan 8.190 nan 0.000 0.452 212 D N 0.876 121.237 120.400 -0.065 0.000 2.414 212 D HA 0.716 5.356 4.640 0.000 0.000 0.241 212 D C -0.709 175.562 176.300 -0.049 0.000 1.008 212 D CA -0.484 53.475 54.000 -0.069 0.000 1.001 212 D CB 1.720 42.495 40.800 -0.042 0.000 1.277 212 D HN 0.661 nan 8.370 nan 0.000 0.538 213 K N 0.465 120.843 120.400 -0.038 0.000 2.578 213 K HA 0.319 4.639 4.320 0.000 0.000 0.269 213 K C -1.013 175.618 176.600 0.051 0.000 0.941 213 K CA -0.701 55.593 56.287 0.012 0.000 0.847 213 K CB 3.141 35.649 32.500 0.013 0.000 1.397 213 K HN 0.223 nan 8.250 nan 0.000 0.422 214 K N 1.771 122.228 120.400 0.094 0.000 2.139 214 K HA 0.511 4.831 4.320 0.000 0.000 0.243 214 K C -0.561 176.158 176.600 0.198 0.000 0.983 214 K CA -0.716 55.657 56.287 0.144 0.000 0.890 214 K CB 0.845 33.421 32.500 0.127 0.000 1.090 214 K HN 0.351 nan 8.250 nan 0.000 0.445 215 I N 4.383 125.127 120.570 0.289 0.000 2.354 215 I HA 0.201 4.371 4.170 0.000 0.000 0.286 215 I C -0.470 175.945 176.117 0.496 0.000 1.007 215 I CA -0.713 60.798 61.300 0.352 0.000 1.167 215 I CB 0.923 39.105 38.000 0.303 0.000 1.320 215 I HN 0.372 nan 8.210 nan 0.000 0.458 216 V N 5.995 126.125 119.914 0.359 0.000 2.628 216 V HA 0.715 4.835 4.120 0.000 0.000 0.306 216 V C -2.376 173.869 176.094 0.252 0.000 1.045 216 V CA -1.964 60.476 62.300 0.233 0.000 0.905 216 V CB 1.538 33.419 31.823 0.097 0.000 0.997 216 V HN 0.541 nan 8.190 nan 0.000 0.436 217 P HA 0.186 nan 4.420 nan 0.000 0.268 217 P C -0.253 177.103 177.300 0.093 0.000 1.208 217 P CA -0.180 62.986 63.100 0.111 0.000 0.777 217 P CB 0.618 32.221 31.700 -0.163 0.000 0.875 218 R N 1.354 121.924 120.500 0.118 0.000 2.784 218 R HA 0.035 4.375 4.340 0.000 0.000 0.266 218 R C 0.907 177.232 176.300 0.042 0.000 1.044 218 R CA -0.099 56.048 56.100 0.079 0.000 1.151 218 R CB -0.171 30.175 30.300 0.078 0.000 1.037 218 R HN 0.606 nan 8.270 nan 0.000 0.478 219 D N 0.000 120.420 120.400 0.033 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 54.010 54.000 0.017 0.000 0.868 219 D CB 0.000 40.810 40.800 0.017 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683