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 3bt2_1_H DATA FIRST_RESID 1 DATA SEQUENCE GVKLQQSGPE VVKPGASVKI ScKASGYSFT NFYIHWVKQR PGQGLEWIGW DATA SEQUENCE IHGSDNTEYN EKFKDKATLT ADTSSSTAYM QLTSEDSAVY FcARWGPHWF DATA SEQUENCE DVWGQGTTVT VSSAKTTPPS VYPLAPXNSM VTLGcLVKGY FPEPVTVTWN DATA SEQUENCE SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS STWPSETVTc NVAHPASSTK DATA SEQUENCE VDKKIAAA 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 3.759 3.960 -0.335 0.000 0.244 1 G C 0.000 174.923 174.900 0.039 0.000 0.946 1 G CA 0.000 45.112 45.100 0.020 0.000 0.502 2 V N 3.729 123.671 119.914 0.047 0.000 2.405 2 V HA 0.672 4.591 4.120 -0.335 0.000 0.264 2 V C -0.199 175.936 176.094 0.068 0.000 1.048 2 V CA 0.526 62.878 62.300 0.087 0.000 0.966 2 V CB 0.068 31.904 31.823 0.022 0.000 1.015 2 V HN 0.707 nan 8.190 nan 0.000 0.477 3 K N 5.974 126.441 120.400 0.112 0.000 2.579 3 K HA 0.586 4.705 4.320 -0.335 0.000 0.284 3 K C -2.065 174.591 176.600 0.092 0.000 0.990 3 K CA -1.101 55.232 56.287 0.077 0.000 0.880 3 K CB 1.998 34.525 32.500 0.046 0.000 1.488 3 K HN 0.493 nan 8.250 nan 0.000 0.425 4 L N 2.053 123.313 121.223 0.062 0.000 2.372 4 L HA 0.303 4.442 4.340 -0.335 0.000 0.273 4 L C -1.041 175.847 176.870 0.029 0.000 0.989 4 L CA -0.838 54.025 54.840 0.038 0.000 0.841 4 L CB 1.843 43.909 42.059 0.012 0.000 1.225 4 L HN 0.671 nan 8.230 nan 0.000 0.414 5 Q N 3.504 123.308 119.800 0.006 0.000 2.360 5 Q HA 0.289 4.429 4.340 -0.335 0.000 0.254 5 Q C -0.810 175.200 176.000 0.016 0.000 0.975 5 Q CA -0.058 55.753 55.803 0.013 0.000 0.912 5 Q CB 1.105 29.843 28.738 -0.000 0.000 1.212 5 Q HN 0.459 nan 8.270 nan 0.000 0.452 6 Q N 1.517 121.346 119.800 0.048 0.000 2.259 6 Q HA 0.403 4.543 4.340 -0.335 0.000 0.246 6 Q C -0.168 175.870 176.000 0.064 0.000 0.920 6 Q CA -0.466 55.382 55.803 0.074 0.000 0.895 6 Q CB 1.192 29.998 28.738 0.113 0.000 1.220 6 Q HN 0.854 nan 8.270 nan 0.000 0.439 7 S N 0.395 116.140 115.700 0.076 0.000 2.600 7 S HA 0.389 4.658 4.470 -0.335 0.000 0.265 7 S C 0.593 175.228 174.600 0.059 0.000 1.325 7 S CA -0.587 57.650 58.200 0.061 0.000 1.002 7 S CB 0.746 63.989 63.200 0.071 0.000 0.921 7 S HN 0.714 nan 8.310 nan 0.000 0.554 8 G N 0.619 109.444 108.800 0.043 0.000 2.712 8 G HA2 0.442 4.201 3.960 -0.335 0.000 0.258 8 G HA3 0.442 4.201 3.960 -0.335 0.000 0.258 8 G C -2.699 172.221 174.900 0.034 0.000 1.241 8 G CA -1.281 43.838 45.100 0.032 0.000 0.923 8 G HN 0.631 nan 8.290 nan 0.000 0.548 9 P HA 0.216 nan 4.420 nan 0.000 0.271 9 P C -0.641 176.673 177.300 0.023 0.000 1.216 9 P CA 0.066 63.177 63.100 0.019 0.000 0.776 9 P CB 0.943 32.641 31.700 -0.005 0.000 0.881 10 E N 1.359 121.582 120.200 0.038 0.000 2.210 10 E HA 0.354 4.503 4.350 -0.335 0.000 0.266 10 E C -0.861 175.775 176.600 0.061 0.000 0.883 10 E CA -0.854 55.573 56.400 0.045 0.000 0.761 10 E CB 2.292 32.019 29.700 0.045 0.000 1.156 10 E HN 0.089 nan 8.360 nan 0.000 0.412 11 V N 3.446 123.403 119.914 0.072 0.000 2.347 11 V HA 0.359 4.278 4.120 -0.335 0.000 0.280 11 V C -0.004 176.164 176.094 0.123 0.000 1.021 11 V CA -0.681 61.695 62.300 0.127 0.000 0.847 11 V CB 1.283 33.204 31.823 0.163 0.000 0.990 11 V HN 0.466 nan 8.190 nan 0.000 0.444 12 V N 2.337 122.324 119.914 0.121 0.000 3.007 12 V HA 0.638 4.557 4.120 -0.335 0.000 0.311 12 V C -0.381 175.760 176.094 0.078 0.000 1.120 12 V CA -1.428 60.922 62.300 0.085 0.000 0.980 12 V CB 1.875 33.729 31.823 0.052 0.000 1.033 12 V HN 0.686 nan 8.190 nan 0.000 0.429 13 K N 2.531 122.961 120.400 0.050 0.000 2.295 13 K HA 0.395 4.514 4.320 -0.335 0.000 0.270 13 K C -2.507 174.107 176.600 0.023 0.000 1.011 13 K CA -1.351 54.954 56.287 0.030 0.000 0.953 13 K CB 0.491 32.999 32.500 0.014 0.000 0.956 13 K HN 0.551 nan 8.250 nan 0.000 0.477 14 P HA -0.031 nan 4.420 nan 0.000 0.271 14 P C 0.676 177.977 177.300 0.002 0.000 1.216 14 P CA 0.407 63.514 63.100 0.011 0.000 0.776 14 P CB 0.789 32.491 31.700 0.004 0.000 0.881 15 G N 1.122 109.923 108.800 0.001 0.000 2.347 15 G HA2 -0.262 3.497 3.960 -0.335 0.000 0.247 15 G HA3 -0.262 3.497 3.960 -0.335 0.000 0.247 15 G C 0.552 175.447 174.900 -0.007 0.000 1.037 15 G CA 0.314 45.410 45.100 -0.005 0.000 0.622 15 G HN 0.883 nan 8.290 nan 0.000 0.521 16 A N -0.059 122.759 122.820 -0.003 0.000 2.292 16 A HA 0.752 4.871 4.320 -0.335 0.000 0.265 16 A C 0.757 178.334 177.584 -0.013 0.000 1.133 16 A CA 1.230 53.264 52.037 -0.006 0.000 0.807 16 A CB 0.463 19.465 19.000 0.002 0.000 1.102 16 A HN 1.122 nan 8.150 nan 0.000 0.502 17 S N -2.013 113.675 115.700 -0.020 0.000 2.607 17 S HA 0.634 4.904 4.470 -0.335 0.000 0.303 17 S C -1.007 173.572 174.600 -0.036 0.000 1.086 17 S CA -0.463 57.716 58.200 -0.034 0.000 0.995 17 S CB 1.664 64.839 63.200 -0.042 0.000 1.084 17 S HN 1.122 nan 8.310 nan 0.000 0.507 18 V N 2.172 122.051 119.914 -0.058 0.000 2.760 18 V HA 0.619 4.538 4.120 -0.335 0.000 0.309 18 V C -1.304 174.734 176.094 -0.094 0.000 1.077 18 V CA -0.669 61.594 62.300 -0.062 0.000 0.910 18 V CB 1.947 33.737 31.823 -0.055 0.000 1.008 18 V HN 0.830 nan 8.190 nan 0.000 0.424 19 K N 6.673 127.034 120.400 -0.065 0.000 2.323 19 K HA 0.710 4.829 4.320 -0.335 0.000 0.259 19 K C -0.806 175.791 176.600 -0.005 0.000 0.947 19 K CA -0.665 55.588 56.287 -0.057 0.000 0.819 19 K CB 1.475 33.953 32.500 -0.038 0.000 1.109 19 K HN 0.774 nan 8.250 nan 0.000 0.429 20 I N 0.170 120.718 120.570 -0.037 0.000 2.693 20 I HA 0.595 4.564 4.170 -0.335 0.000 0.303 20 I C -0.508 175.668 176.117 0.097 0.000 1.025 20 I CA -0.751 60.565 61.300 0.027 0.000 1.086 20 I CB 2.166 40.164 38.000 -0.004 0.000 1.268 20 I HN 0.578 nan 8.210 nan 0.000 0.440 21 S N 3.592 119.369 115.700 0.128 0.000 2.566 21 S HA 0.684 4.953 4.470 -0.335 0.000 0.298 21 S C -0.885 173.774 174.600 0.099 0.000 1.083 21 S CA -0.667 57.516 58.200 -0.028 0.000 0.978 21 S CB 1.732 64.815 63.200 -0.195 0.000 1.073 21 S HN 0.962 nan 8.310 nan 0.000 0.491 22 c N 2.997 121.594 118.600 -0.005 0.000 2.654 22 c HA 0.593 4.963 4.570 -0.335 0.000 0.315 22 c C -0.440 173.581 174.090 -0.115 0.000 1.054 22 c CA -0.568 55.752 56.329 -0.015 0.000 1.419 22 c CB -0.579 41.888 42.510 -0.071 0.000 1.889 22 c HN 1.081 nan 8.230 nan 0.000 0.447 23 K N 4.152 124.479 120.400 -0.122 0.000 2.276 23 K HA 0.658 4.777 4.320 -0.335 0.000 0.285 23 K C 0.047 176.569 176.600 -0.130 0.000 1.062 23 K CA 0.036 56.222 56.287 -0.168 0.000 0.918 23 K CB 0.833 33.253 32.500 -0.133 0.000 1.055 23 K HN 0.811 nan 8.250 nan 0.000 0.477 24 A N 3.385 126.081 122.820 -0.206 0.000 2.290 24 A HA 0.500 4.619 4.320 -0.335 0.000 0.310 24 A C -0.696 176.755 177.584 -0.222 0.000 1.202 24 A CA -0.560 51.401 52.037 -0.126 0.000 0.837 24 A CB 0.703 19.700 19.000 -0.005 0.000 1.139 24 A HN 0.812 nan 8.150 nan 0.000 0.509 25 S N 0.712 116.338 115.700 -0.123 0.000 2.632 25 S HA 0.779 5.049 4.470 -0.335 0.000 0.289 25 S C 0.509 175.081 174.600 -0.048 0.000 1.115 25 S CA -0.139 57.980 58.200 -0.135 0.000 0.889 25 S CB 1.391 64.544 63.200 -0.078 0.000 1.116 25 S HN 2.512 nan 8.310 nan 0.000 0.486 26 G N 0.095 108.864 108.800 -0.051 0.000 2.136 26 G HA2 -0.111 3.649 3.960 -0.335 0.000 0.242 26 G HA3 -0.111 3.649 3.960 -0.335 0.000 0.242 26 G C -0.333 174.650 174.900 0.139 0.000 0.989 26 G CA 0.879 46.005 45.100 0.042 0.000 0.682 26 G HN 2.048 nan 8.290 nan 0.000 0.522 27 Y N -3.171 117.120 120.300 -0.015 0.000 2.779 27 Y HA 0.732 5.081 4.550 -0.335 0.000 0.340 27 Y C -0.197 175.754 175.900 0.084 0.000 1.252 27 Y CA -0.912 57.187 58.100 -0.001 0.000 1.072 27 Y CB 0.592 38.978 38.460 -0.124 0.000 1.343 27 Y HN 0.566 nan 8.280 nan 0.000 0.450 28 S N 2.298 118.146 115.700 0.247 0.000 2.701 28 S HA 0.137 4.406 4.470 -0.335 0.000 0.317 28 S C 0.716 175.481 174.600 0.275 0.000 1.149 28 S CA -0.515 57.801 58.200 0.194 0.000 1.052 28 S CB -0.907 62.431 63.200 0.231 0.000 1.257 28 S HN 0.655 nan 8.310 nan 0.000 0.532 29 F N 5.011 124.864 119.950 -0.161 0.000 2.063 29 F HA -0.206 4.120 4.527 -0.335 0.000 0.298 29 F C 2.567 178.446 175.800 0.132 0.000 1.105 29 F CA 2.579 60.511 58.000 -0.113 0.000 1.215 29 F CB -0.943 37.949 39.000 -0.179 0.000 0.972 29 F HN 0.652 nan 8.300 nan 0.000 0.483 30 T N -2.781 111.789 114.554 0.026 0.000 3.148 30 T HA 0.002 4.151 4.350 -0.335 0.000 0.253 30 T C 1.188 175.859 174.700 -0.047 0.000 1.134 30 T CA 0.988 63.019 62.100 -0.115 0.000 1.051 30 T CB -0.963 67.885 68.868 -0.032 0.000 0.959 30 T HN 0.391 nan 8.240 nan 0.000 0.525 31 N N -0.198 118.493 118.700 -0.014 0.000 2.336 31 N HA 0.314 4.853 4.740 -0.335 0.000 0.189 31 N C -1.046 174.115 175.510 -0.582 0.000 1.113 31 N CA -0.036 52.851 53.050 -0.273 0.000 0.858 31 N CB 0.207 38.499 38.487 -0.325 0.000 0.970 31 N HN 0.381 nan 8.380 nan 0.000 0.471 32 F N -0.657 119.205 119.950 -0.147 0.000 2.569 32 F HA 0.328 4.655 4.527 -0.334 0.000 0.312 32 F C -0.631 175.048 175.800 -0.201 0.000 1.109 32 F CA -1.210 56.712 58.000 -0.131 0.000 0.919 32 F CB 0.882 39.853 39.000 -0.048 0.000 1.211 32 F HN -0.129 nan 8.300 nan 0.000 0.446 33 Y N 3.778 124.093 120.300 0.025 0.000 2.632 33 Y HA 0.160 4.509 4.550 -0.335 0.000 0.329 33 Y C 0.333 176.192 175.900 -0.069 0.000 1.174 33 Y CA 0.092 58.143 58.100 -0.082 0.000 1.469 33 Y CB 0.141 38.580 38.460 -0.036 0.000 1.242 33 Y HN 0.176 nan 8.280 nan 0.000 0.540 34 I N 4.817 125.392 120.570 0.008 0.000 2.354 34 I HA 0.190 4.159 4.170 -0.335 0.000 0.292 34 I C 0.174 176.216 176.117 -0.125 0.000 0.989 34 I CA -0.666 60.583 61.300 -0.085 0.000 1.188 34 I CB 0.757 38.724 38.000 -0.054 0.000 1.342 34 I HN 0.621 nan 8.210 nan 0.000 0.457 35 H N 4.415 123.328 119.070 -0.262 0.000 2.525 35 H HA 0.349 4.704 4.556 -0.335 0.000 0.340 35 H C -1.242 173.904 175.328 -0.303 0.000 1.168 35 H CA -0.285 55.680 56.048 -0.139 0.000 1.247 35 H CB 1.928 31.413 29.762 -0.462 0.000 1.568 35 H HN 0.462 nan 8.280 nan 0.000 0.536 36 W N 0.701 122.039 121.300 0.063 0.000 2.736 36 W HA 0.488 4.947 4.660 -0.336 0.000 0.335 36 W C -0.878 175.669 176.519 0.048 0.000 1.059 36 W CA -0.504 56.856 57.345 0.025 0.000 1.226 36 W CB 1.522 30.960 29.460 -0.036 0.000 1.416 36 W HN 0.128 nan 8.180 nan 0.000 0.505 37 V N 2.657 122.813 119.914 0.404 0.000 2.686 37 V HA 0.399 4.319 4.120 -0.335 0.000 0.306 37 V C -0.505 175.807 176.094 0.363 0.000 1.065 37 V CA -1.567 60.967 62.300 0.391 0.000 0.894 37 V CB 1.751 33.897 31.823 0.538 0.000 1.004 37 V HN 0.443 nan 8.190 nan 0.000 0.424 38 K N 3.515 124.027 120.400 0.187 0.000 2.182 38 K HA 0.623 4.742 4.320 -0.335 0.000 0.262 38 K C -0.776 175.857 176.600 0.055 0.000 0.957 38 K CA -0.548 55.725 56.287 -0.024 0.000 0.842 38 K CB 1.556 34.054 32.500 -0.004 0.000 1.099 38 K HN 0.775 nan 8.250 nan 0.000 0.438 39 Q N 4.658 124.424 119.800 -0.057 0.000 2.337 39 Q HA 0.239 4.378 4.340 -0.335 0.000 0.264 39 Q C -1.117 174.859 176.000 -0.040 0.000 1.007 39 Q CA -0.728 55.101 55.803 0.042 0.000 0.727 39 Q CB 1.117 29.967 28.738 0.186 0.000 1.256 39 Q HN 0.573 nan 8.270 nan 0.000 0.467 40 R N 3.101 123.604 120.500 0.005 0.000 2.679 40 R HA 0.279 4.418 4.340 -0.335 0.000 0.269 40 R C -2.277 174.044 176.300 0.034 0.000 1.076 40 R CA -1.629 54.479 56.100 0.014 0.000 1.160 40 R CB -0.059 30.269 30.300 0.047 0.000 1.054 40 R HN 0.438 nan 8.270 nan 0.000 0.507 41 P HA -0.015 nan 4.420 nan 0.000 0.262 41 P C 0.369 177.701 177.300 0.053 0.000 1.199 41 P CA 0.802 63.932 63.100 0.050 0.000 0.763 41 P CB 0.502 32.240 31.700 0.063 0.000 0.790 42 G N 1.759 110.590 108.800 0.052 0.000 2.168 42 G HA2 -0.256 3.504 3.960 -0.335 0.000 0.257 42 G HA3 -0.256 3.504 3.960 -0.335 0.000 0.257 42 G C 0.098 175.027 174.900 0.047 0.000 0.997 42 G CA -0.010 45.119 45.100 0.048 0.000 0.708 42 G HN 0.580 nan 8.290 nan 0.000 0.520 43 Q N -1.116 118.715 119.800 0.053 0.000 2.814 43 Q HA 0.642 4.781 4.340 -0.335 0.000 0.283 43 Q C 0.977 177.016 176.000 0.064 0.000 1.071 43 Q CA -0.579 55.258 55.803 0.056 0.000 0.849 43 Q CB 1.259 30.034 28.738 0.061 0.000 1.437 43 Q HN 0.344 nan 8.270 nan 0.000 0.492 44 G N 0.016 108.858 108.800 0.071 0.000 2.494 44 G HA2 0.487 4.246 3.960 -0.335 0.000 0.270 44 G HA3 0.487 4.246 3.960 -0.335 0.000 0.270 44 G C -0.746 174.222 174.900 0.112 0.000 1.423 44 G CA -0.581 44.566 45.100 0.079 0.000 1.055 44 G HN 0.319 nan 8.290 nan 0.000 0.536 45 L N 0.373 121.672 121.223 0.126 0.000 2.305 45 L HA 0.386 4.526 4.340 -0.335 0.000 0.284 45 L C -0.408 176.586 176.870 0.206 0.000 1.013 45 L CA -0.309 54.640 54.840 0.182 0.000 0.819 45 L CB 1.637 43.803 42.059 0.178 0.000 1.227 45 L HN 0.503 nan 8.230 nan 0.000 0.417 46 E N 2.524 122.869 120.200 0.240 0.000 2.158 46 E HA 0.125 4.275 4.350 -0.335 0.000 0.271 46 E C -1.293 175.480 176.600 0.288 0.000 0.911 46 E CA -0.791 55.778 56.400 0.281 0.000 0.767 46 E CB 1.884 31.788 29.700 0.339 0.000 1.120 46 E HN 0.391 nan 8.360 nan 0.000 0.405 47 W N 4.840 126.234 121.300 0.157 0.000 2.322 47 W HA 0.093 4.554 4.660 -0.333 0.000 0.328 47 W C -0.133 176.419 176.519 0.055 0.000 1.395 47 W CA 0.175 57.612 57.345 0.152 0.000 1.267 47 W CB 0.297 29.852 29.460 0.158 0.000 1.259 47 W HN 0.644 nan 8.180 nan 0.000 0.560 48 I N 4.568 124.693 120.570 -0.742 0.000 2.729 48 I HA 0.378 4.347 4.170 -0.335 0.000 0.256 48 I C 1.465 176.838 176.117 -1.240 0.000 1.115 48 I CA 0.867 61.585 61.300 -0.970 0.000 1.446 48 I CB -0.473 37.121 38.000 -0.677 0.000 1.176 48 I HN 0.555 nan 8.210 nan 0.000 0.446 49 G N -0.427 107.512 108.800 -1.434 0.000 2.328 49 G HA2 0.270 4.029 3.960 -0.335 0.000 0.295 49 G HA3 0.270 4.029 3.960 -0.335 0.000 0.295 49 G C -2.209 172.619 174.900 -0.119 0.000 1.413 49 G CA -0.716 43.705 45.100 -1.132 0.000 0.817 49 G HN 0.230 nan 8.290 nan 0.000 0.546 50 W N -0.310 121.001 121.300 0.020 0.000 2.929 50 W HA 0.870 5.329 4.660 -0.335 0.000 0.345 50 W C -1.404 175.102 176.519 -0.022 0.000 1.151 50 W CA -1.311 56.033 57.345 -0.000 0.000 1.111 50 W CB 1.467 30.840 29.460 -0.147 0.000 1.449 50 W HN 0.725 nan 8.180 nan 0.000 0.572 51 I N 0.022 120.942 120.570 0.583 0.000 3.516 51 I HA 0.251 4.221 4.170 -0.335 0.000 0.302 51 I C 2.063 178.359 176.117 0.298 0.000 1.143 51 I CA -0.726 60.842 61.300 0.446 0.000 1.003 51 I CB 1.510 39.668 38.000 0.262 0.000 1.347 51 I HN 0.829 nan 8.210 nan 0.000 0.486 52 H N 1.229 120.166 119.070 -0.221 0.000 1.784 52 H HA -0.282 4.073 4.556 -0.334 0.000 0.156 52 H C 0.227 175.539 175.328 -0.026 0.000 1.219 52 H CA 2.313 58.277 56.048 -0.139 0.000 1.704 52 H CB -0.469 29.232 29.762 -0.102 0.000 2.049 52 H HN 0.735 nan 8.280 nan 0.000 0.856 53 G N -3.385 105.486 108.800 0.118 0.000 2.682 53 G HA2 0.325 4.084 3.960 -0.335 0.000 0.303 53 G HA3 0.325 4.084 3.960 -0.335 0.000 0.303 53 G C 0.474 175.461 174.900 0.146 0.000 1.341 53 G CA 0.215 45.379 45.100 0.107 0.000 0.784 53 G HN 0.207 nan 8.290 nan 0.000 0.497 54 S N 0.314 116.095 115.700 0.134 0.000 2.440 54 S HA -0.115 4.154 4.470 -0.335 0.000 0.238 54 S C 1.739 176.411 174.600 0.120 0.000 1.010 54 S CA 1.952 60.228 58.200 0.127 0.000 0.972 54 S CB -0.165 63.096 63.200 0.101 0.000 0.774 54 S HN 0.720 nan 8.310 nan 0.000 0.501 55 D N 0.014 120.487 120.400 0.122 0.000 2.339 55 D HA 0.040 4.479 4.640 -0.335 0.000 0.217 55 D C 0.187 176.565 176.300 0.130 0.000 1.050 55 D CA 0.102 54.169 54.000 0.112 0.000 0.856 55 D CB -0.316 40.543 40.800 0.099 0.000 0.922 55 D HN 0.142 nan 8.370 nan 0.000 0.518 56 N N 0.760 119.559 118.700 0.165 0.000 2.746 56 N HA 0.172 4.711 4.740 -0.335 0.000 0.250 56 N C -1.449 174.236 175.510 0.291 0.000 1.146 56 N CA -0.185 53.003 53.050 0.230 0.000 0.828 56 N CB 0.947 39.577 38.487 0.237 0.000 1.158 56 N HN 0.117 nan 8.380 nan 0.000 0.519 57 T N -0.768 113.822 114.554 0.059 0.000 2.896 57 T HA 0.642 4.791 4.350 -0.335 0.000 0.297 57 T C -0.820 173.429 174.700 -0.751 0.000 1.108 57 T CA -0.751 61.182 62.100 -0.279 0.000 1.004 57 T CB 2.506 71.244 68.868 -0.216 0.000 1.159 57 T HN 0.029 nan 8.240 nan 0.000 0.499 58 E N 0.736 120.171 120.200 -1.275 0.000 2.275 58 E HA 0.437 4.587 4.350 -0.335 0.000 0.270 58 E C -1.678 174.433 176.600 -0.815 0.000 0.882 58 E CA -0.506 55.321 56.400 -0.955 0.000 0.758 58 E CB 2.201 31.214 29.700 -1.145 0.000 1.195 58 E HN 0.745 nan 8.360 nan 0.000 0.419 59 Y N 0.541 120.713 120.300 -0.213 0.000 2.468 59 Y HA 0.268 4.617 4.550 -0.335 0.000 0.342 59 Y C 0.925 176.774 175.900 -0.086 0.000 1.021 59 Y CA -1.028 56.915 58.100 -0.261 0.000 1.079 59 Y CB 1.205 39.579 38.460 -0.142 0.000 1.226 59 Y HN 0.317 nan 8.280 nan 0.000 0.460 60 N N 1.990 120.635 118.700 -0.092 0.000 2.411 60 N HA -0.096 4.443 4.740 -0.335 0.000 0.261 60 N C 0.945 176.608 175.510 0.255 0.000 1.248 60 N CA 0.481 53.674 53.050 0.238 0.000 0.885 60 N CB 0.857 39.520 38.487 0.294 0.000 1.062 60 N HN 0.825 nan 8.380 nan 0.000 0.471 61 E N 3.152 123.476 120.200 0.207 0.000 2.130 61 E HA -0.214 3.935 4.350 -0.335 0.000 0.196 61 E C 0.968 177.596 176.600 0.046 0.000 0.998 61 E CA 1.654 58.122 56.400 0.113 0.000 0.806 61 E CB 0.156 29.912 29.700 0.094 0.000 0.738 61 E HN 0.498 nan 8.360 nan 0.000 0.459 62 K N -1.007 119.413 120.400 0.034 0.000 2.211 62 K HA -0.110 4.009 4.320 -0.335 0.000 0.204 62 K C 0.925 177.296 176.600 -0.383 0.000 1.047 62 K CA 1.083 57.261 56.287 -0.181 0.000 0.935 62 K CB -0.126 32.228 32.500 -0.244 0.000 0.728 62 K HN 0.197 nan 8.250 nan 0.000 0.452 63 F N -0.350 119.599 119.950 -0.002 0.000 2.653 63 F HA 0.241 4.565 4.527 -0.337 0.000 0.304 63 F C 1.280 177.010 175.800 -0.117 0.000 1.092 63 F CA -0.297 57.684 58.000 -0.032 0.000 1.279 63 F CB 0.348 39.343 39.000 -0.010 0.000 1.044 63 F HN -0.184 nan 8.300 nan 0.000 0.564 64 K N 0.258 120.645 120.400 -0.021 0.000 2.147 64 K HA -0.139 3.980 4.320 -0.335 0.000 0.205 64 K C 0.614 177.079 176.600 -0.226 0.000 1.049 64 K CA 1.289 57.456 56.287 -0.201 0.000 0.936 64 K CB -0.021 32.405 32.500 -0.124 0.000 0.722 64 K HN 0.180 nan 8.250 nan 0.000 0.446 65 D N -0.439 119.881 120.400 -0.134 0.000 2.363 65 D HA -0.005 4.434 4.640 -0.335 0.000 0.214 65 D C 1.176 177.422 176.300 -0.089 0.000 1.093 65 D CA 0.479 54.410 54.000 -0.115 0.000 0.837 65 D CB 0.812 41.559 40.800 -0.087 0.000 0.948 65 D HN -0.000 nan 8.370 nan 0.000 0.507 66 K N 0.420 120.781 120.400 -0.066 0.000 2.424 66 K HA 0.294 4.413 4.320 -0.335 0.000 0.200 66 K C -0.035 176.557 176.600 -0.014 0.000 1.279 66 K CA 0.257 56.538 56.287 -0.009 0.000 0.918 66 K CB 0.784 33.321 32.500 0.063 0.000 1.287 66 K HN -0.072 nan 8.250 nan 0.000 0.502 67 A N 0.433 123.246 122.820 -0.011 0.000 2.324 67 A HA 0.683 4.802 4.320 -0.335 0.000 0.330 67 A C -1.042 176.489 177.584 -0.089 0.000 1.165 67 A CA -0.464 51.549 52.037 -0.039 0.000 0.813 67 A CB 1.165 20.181 19.000 0.026 0.000 1.197 67 A HN 0.180 nan 8.150 nan 0.000 0.484 68 T N 2.890 117.413 114.554 -0.051 0.000 2.881 68 T HA 0.513 4.662 4.350 -0.335 0.000 0.291 68 T C -0.598 174.120 174.700 0.030 0.000 0.990 68 T CA -0.224 61.889 62.100 0.021 0.000 0.976 68 T CB 0.698 69.541 68.868 -0.041 0.000 0.970 68 T HN 0.471 nan 8.240 nan 0.000 0.438 69 L N 4.013 125.323 121.223 0.146 0.000 2.282 69 L HA 0.696 4.836 4.340 -0.335 0.000 0.288 69 L C 0.723 177.664 176.870 0.119 0.000 1.033 69 L CA -0.707 54.163 54.840 0.050 0.000 0.807 69 L CB 1.178 43.243 42.059 0.010 0.000 1.209 69 L HN 0.774 nan 8.230 nan 0.000 0.423 70 T N -0.002 114.645 114.554 0.154 0.000 2.901 70 T HA 0.907 5.056 4.350 -0.335 0.000 0.293 70 T C -0.640 174.257 174.700 0.328 0.000 1.084 70 T CA -0.835 61.382 62.100 0.195 0.000 1.008 70 T CB 2.473 71.413 68.868 0.120 0.000 1.170 70 T HN 0.682 nan 8.240 nan 0.000 0.509 71 A N 0.590 123.594 122.820 0.307 0.000 2.539 71 A HA 0.735 4.854 4.320 -0.335 0.000 0.296 71 A C -1.633 176.141 177.584 0.317 0.000 1.073 71 A CA -0.720 51.554 52.037 0.395 0.000 0.700 71 A CB 1.930 21.152 19.000 0.371 0.000 1.296 71 A HN 0.857 nan 8.150 nan 0.000 0.405 72 D N 1.220 121.815 120.400 0.325 0.000 2.454 72 D HA 0.350 4.789 4.640 -0.335 0.000 0.247 72 D C 1.375 177.739 176.300 0.108 0.000 1.129 72 D CA 0.418 54.531 54.000 0.189 0.000 0.877 72 D CB 1.187 42.115 40.800 0.214 0.000 1.082 72 D HN 0.535 nan 8.370 nan 0.000 0.537 73 T N 0.116 114.738 114.554 0.112 0.000 2.803 73 T HA -0.231 3.918 4.350 -0.335 0.000 0.269 73 T C 1.863 176.557 174.700 -0.011 0.000 1.052 73 T CA 1.617 63.766 62.100 0.080 0.000 1.136 73 T CB -0.383 68.500 68.868 0.025 0.000 0.864 73 T HN 0.284 nan 8.240 nan 0.000 0.467 74 S N 1.899 117.594 115.700 -0.009 0.000 2.442 74 S HA -0.071 4.198 4.470 -0.335 0.000 0.236 74 S C 1.969 176.534 174.600 -0.059 0.000 1.007 74 S CA 1.094 59.279 58.200 -0.024 0.000 0.965 74 S CB -0.657 62.538 63.200 -0.008 0.000 0.773 74 S HN 0.835 nan 8.310 nan 0.000 0.504 75 S N -0.944 114.699 115.700 -0.095 0.000 2.780 75 S HA 0.396 4.666 4.470 -0.335 0.000 0.248 75 S C 0.335 174.751 174.600 -0.307 0.000 1.036 75 S CA 0.190 58.306 58.200 -0.140 0.000 1.061 75 S CB -0.146 63.011 63.200 -0.072 0.000 1.037 75 S HN 0.473 nan 8.310 nan 0.000 0.584 76 S N 1.084 116.489 115.700 -0.491 0.000 3.631 76 S HA -0.120 4.150 4.470 -0.335 0.000 0.366 76 S C -0.102 173.718 174.600 -1.301 0.000 0.993 76 S CA 1.028 58.518 58.200 -1.183 0.000 1.167 76 S CB -2.237 60.505 63.200 -0.763 0.000 0.909 76 S HN 0.810 nan 8.310 nan 0.000 0.478 77 T N 1.376 115.441 114.554 -0.815 0.000 2.824 77 T HA 0.708 4.857 4.350 -0.335 0.000 0.282 77 T C 0.118 174.745 174.700 -0.122 0.000 0.993 77 T CA 0.016 61.845 62.100 -0.452 0.000 0.967 77 T CB 1.869 70.524 68.868 -0.356 0.000 0.960 77 T HN 0.574 nan 8.240 nan 0.000 0.441 78 A N 2.981 125.817 122.820 0.028 0.000 2.310 78 A HA 0.793 4.913 4.320 -0.335 0.000 0.299 78 A C -1.317 176.300 177.584 0.056 0.000 1.147 78 A CA -0.517 51.706 52.037 0.309 0.000 0.818 78 A CB 0.334 19.642 19.000 0.513 0.000 1.096 78 A HN 0.802 nan 8.150 nan 0.000 0.495 79 Y N 0.156 120.626 120.300 0.284 0.000 2.485 79 Y HA 0.629 4.977 4.550 -0.336 0.000 0.345 79 Y C 0.052 175.789 175.900 -0.272 0.000 0.998 79 Y CA -0.670 57.468 58.100 0.063 0.000 1.059 79 Y CB 2.300 40.767 38.460 0.012 0.000 1.234 79 Y HN 0.698 nan 8.280 nan 0.000 0.461 80 M N 3.348 122.638 119.600 -0.518 0.000 2.142 80 M HA 0.393 4.672 4.480 -0.335 0.000 0.299 80 M C -1.341 174.724 176.300 -0.392 0.000 0.960 80 M CA -0.430 54.443 55.300 -0.711 0.000 0.920 80 M CB 1.486 33.204 32.600 -1.470 0.000 1.541 80 M HN 0.853 nan 8.290 nan 0.000 0.429 81 Q N 4.034 123.691 119.800 -0.240 0.000 2.212 81 Q HA 0.810 4.950 4.340 -0.335 0.000 0.238 81 Q C -1.763 174.123 176.000 -0.190 0.000 0.955 81 Q CA -0.571 55.123 55.803 -0.180 0.000 0.906 81 Q CB 1.353 30.021 28.738 -0.115 0.000 1.215 81 Q HN 0.857 nan 8.270 nan 0.000 0.478 82 L N 1.228 122.452 121.223 0.002 0.000 2.700 82 L HA 0.347 4.486 4.340 -0.335 0.000 0.255 82 L C -0.799 176.085 176.870 0.023 0.000 0.933 82 L CA -0.704 54.148 54.840 0.020 0.000 0.920 82 L CB 2.285 44.361 42.059 0.027 0.000 1.472 82 L HN 0.901 nan 8.230 nan 0.000 0.426 83 T N -3.081 111.494 114.554 0.035 0.000 2.858 83 T HA 0.325 4.474 4.350 -0.335 0.000 0.285 83 T C 1.020 175.753 174.700 0.054 0.000 1.052 83 T CA 0.096 62.216 62.100 0.033 0.000 1.009 83 T CB 1.706 70.588 68.868 0.023 0.000 1.241 83 T HN 0.657 nan 8.240 nan 0.000 0.542 84 S N -0.075 115.652 115.700 0.046 0.000 2.442 84 S HA -0.115 4.155 4.470 -0.335 0.000 0.236 84 S C 1.343 175.985 174.600 0.070 0.000 1.007 84 S CA 0.754 58.988 58.200 0.057 0.000 0.965 84 S CB -0.677 62.545 63.200 0.037 0.000 0.773 84 S HN 0.729 nan 8.310 nan 0.000 0.504 85 E N 1.572 121.809 120.200 0.062 0.000 2.418 85 E HA -0.043 4.106 4.350 -0.335 0.000 0.197 85 E C 0.668 177.337 176.600 0.115 0.000 1.026 85 E CA 0.688 57.131 56.400 0.072 0.000 0.862 85 E CB -0.289 29.440 29.700 0.048 0.000 0.799 85 E HN 0.693 nan 8.360 nan 0.000 0.518 86 D N 0.474 120.957 120.400 0.138 0.000 2.350 86 D HA 0.020 4.459 4.640 -0.335 0.000 0.213 86 D C 0.095 176.553 176.300 0.263 0.000 1.031 86 D CA 0.147 54.283 54.000 0.228 0.000 0.861 86 D CB 0.248 41.162 40.800 0.190 0.000 0.926 86 D HN -0.146 nan 8.370 nan 0.000 0.520 87 S N 0.851 116.657 115.700 0.176 0.000 2.506 87 S HA 0.417 4.686 4.470 -0.335 0.000 0.291 87 S C 0.187 174.851 174.600 0.107 0.000 1.230 87 S CA -0.221 58.077 58.200 0.164 0.000 1.107 87 S CB 0.453 63.735 63.200 0.136 0.000 0.942 87 S HN 0.329 nan 8.310 nan 0.000 0.502 88 A N 3.574 126.436 122.820 0.070 0.000 2.586 88 A HA 0.644 4.763 4.320 -0.335 0.000 0.290 88 A C -1.040 176.403 177.584 -0.236 0.000 1.086 88 A CA -0.715 51.226 52.037 -0.159 0.000 0.665 88 A CB 0.757 19.508 19.000 -0.416 0.000 1.279 88 A HN 0.474 nan 8.150 nan 0.000 0.423 89 V N 0.926 120.653 119.914 -0.311 0.000 2.498 89 V HA 0.386 4.305 4.120 -0.335 0.000 0.279 89 V C -1.076 174.658 176.094 -0.601 0.000 1.048 89 V CA 0.194 62.271 62.300 -0.372 0.000 0.967 89 V CB 0.463 32.049 31.823 -0.395 0.000 0.988 89 V HN 0.645 nan 8.190 nan 0.000 0.473 90 Y N 4.264 124.442 120.300 -0.203 0.000 2.328 90 Y HA 0.609 4.955 4.550 -0.339 0.000 0.337 90 Y C -0.297 175.555 175.900 -0.079 0.000 0.966 90 Y CA -0.598 57.481 58.100 -0.035 0.000 1.136 90 Y CB 1.314 39.840 38.460 0.112 0.000 1.170 90 Y HN 0.477 nan 8.280 nan 0.000 0.470 91 F N 2.580 122.764 119.950 0.389 0.000 2.443 91 F HA 0.538 4.867 4.527 -0.330 0.000 0.335 91 F C 0.345 176.162 175.800 0.028 0.000 1.104 91 F CA -1.382 56.783 58.000 0.276 0.000 1.013 91 F CB 0.931 40.190 39.000 0.432 0.000 1.136 91 F HN 0.530 nan 8.300 nan 0.000 0.470 92 c N 1.335 119.822 118.600 -0.188 0.000 2.364 92 c HA 0.993 5.362 4.570 -0.335 0.000 0.356 92 c C -0.200 173.592 174.090 -0.496 0.000 1.201 92 c CA -0.771 55.094 56.329 -0.774 0.000 2.227 92 c CB 0.382 42.114 42.510 -1.296 0.000 2.387 92 c HN 1.096 nan 8.230 nan 0.000 0.546 93 A N 2.398 124.815 122.820 -0.671 0.000 2.488 93 A HA 0.724 4.843 4.320 -0.335 0.000 0.295 93 A C -0.556 176.665 177.584 -0.604 0.000 1.045 93 A CA -0.568 50.980 52.037 -0.815 0.000 0.703 93 A CB 0.907 18.933 19.000 -1.624 0.000 1.271 93 A HN 1.061 nan 8.150 nan 0.000 0.400 94 R N 1.545 121.806 120.500 -0.399 0.000 2.543 94 R HA 0.192 4.331 4.340 -0.335 0.000 0.277 94 R C -1.060 175.170 176.300 -0.118 0.000 1.074 94 R CA -0.283 55.677 56.100 -0.232 0.000 1.076 94 R CB 0.465 30.583 30.300 -0.304 0.000 0.993 94 R HN 0.708 nan 8.270 nan 0.000 0.459 95 W N 5.189 126.413 121.300 -0.127 0.000 2.416 95 W HA 0.343 4.803 4.660 -0.333 0.000 0.318 95 W C -0.096 176.412 176.519 -0.018 0.000 1.150 95 W CA -0.869 56.483 57.345 0.012 0.000 1.392 95 W CB 0.545 30.123 29.460 0.196 0.000 1.311 95 W HN 0.780 nan 8.180 nan 0.000 0.436 96 G N 6.230 115.076 108.800 0.077 0.000 2.588 96 G HA2 0.232 3.991 3.960 -0.335 0.000 0.281 96 G HA3 0.232 3.991 3.960 -0.335 0.000 0.281 96 G C -1.648 173.009 174.900 -0.405 0.000 1.236 96 G CA -0.907 44.106 45.100 -0.144 0.000 0.969 96 G HN 0.269 nan 8.290 nan 0.000 0.504 97 P HA -0.153 nan 4.420 nan 0.000 0.217 97 P C 0.968 177.846 177.300 -0.703 0.000 1.151 97 P CA 1.261 64.074 63.100 -0.479 0.000 0.849 97 P CB 0.169 31.740 31.700 -0.214 0.000 0.787 98 H N -2.973 115.841 119.070 -0.426 0.000 2.507 98 H HA 0.137 4.492 4.556 -0.335 0.000 0.294 98 H C -0.405 174.877 175.328 -0.077 0.000 1.064 98 H CA -0.534 55.379 56.048 -0.225 0.000 1.138 98 H CB -0.833 28.895 29.762 -0.056 0.000 1.515 98 H HN 0.062 nan 8.280 nan 0.000 0.547 99 W N 0.032 121.317 121.300 -0.025 0.000 4.116 99 W HA -0.207 4.252 4.660 -0.335 0.000 0.438 99 W C -1.213 175.511 176.519 0.341 0.000 1.762 99 W CA -0.266 57.000 57.345 -0.132 0.000 0.690 99 W CB -2.547 26.777 29.460 -0.226 0.000 2.907 99 W HN 0.058 nan 8.180 nan 0.000 0.846 100 F N 3.390 123.442 119.950 0.171 0.000 2.293 100 F HA 0.197 4.523 4.527 -0.336 0.000 0.370 100 F C 1.523 177.412 175.800 0.147 0.000 1.090 100 F CA -1.494 56.518 58.000 0.020 0.000 1.133 100 F CB 0.434 39.296 39.000 -0.230 0.000 1.360 100 F HN 0.254 nan 8.300 nan 0.000 0.489 101 D N 0.892 121.416 120.400 0.206 0.000 2.277 101 D HA 0.022 4.461 4.640 -0.335 0.000 0.209 101 D C 0.136 176.522 176.300 0.143 0.000 0.970 101 D CA 0.761 54.853 54.000 0.154 0.000 0.874 101 D CB 0.395 41.218 40.800 0.039 0.000 0.982 101 D HN 0.148 nan 8.370 nan 0.000 0.504 102 V N 0.494 120.429 119.914 0.034 0.000 2.656 102 V HA 0.408 4.327 4.120 -0.335 0.000 0.307 102 V C -1.340 174.766 176.094 0.020 0.000 1.051 102 V CA -0.923 61.417 62.300 0.066 0.000 0.893 102 V CB 1.964 33.750 31.823 -0.062 0.000 0.999 102 V HN 0.054 nan 8.190 nan 0.000 0.426 103 W N 1.842 123.120 121.300 -0.037 0.000 2.666 103 W HA 0.738 5.196 4.660 -0.336 0.000 0.334 103 W C 0.690 177.216 176.519 0.010 0.000 1.051 103 W CA -0.584 56.744 57.345 -0.027 0.000 1.224 103 W CB 1.581 30.995 29.460 -0.076 0.000 1.405 103 W HN 0.804 nan 8.180 nan 0.000 0.513 104 G N 1.764 110.697 108.800 0.222 0.000 2.667 104 G HA2 0.132 3.892 3.960 -0.335 0.000 0.250 104 G HA3 0.132 3.892 3.960 -0.335 0.000 0.250 104 G C 0.821 175.944 174.900 0.371 0.000 1.212 104 G CA -0.385 44.848 45.100 0.221 0.000 0.874 104 G HN 0.574 nan 8.290 nan 0.000 0.561 105 Q N -0.028 119.935 119.800 0.270 0.000 2.364 105 Q HA 0.156 4.296 4.340 -0.335 0.000 0.207 105 Q C 0.981 177.202 176.000 0.368 0.000 0.970 105 Q CA 0.986 56.962 55.803 0.287 0.000 0.888 105 Q CB -0.426 28.407 28.738 0.159 0.000 0.951 105 Q HN 1.790 nan 8.270 nan 0.000 0.469 106 G N 0.246 109.195 108.800 0.248 0.000 2.712 106 G HA2 -0.118 3.641 3.960 -0.335 0.000 0.686 106 G HA3 -0.118 3.641 3.960 -0.335 0.000 0.686 106 G C -0.889 173.983 174.900 -0.047 0.000 1.181 106 G CA -0.279 44.720 45.100 -0.169 0.000 0.762 106 G HN 0.182 nan 8.290 nan 0.000 0.641 107 T N 1.944 116.472 114.554 -0.043 0.000 2.841 107 T HA 0.636 4.786 4.350 -0.335 0.000 0.285 107 T C 0.335 175.063 174.700 0.047 0.000 0.991 107 T CA -0.171 61.957 62.100 0.047 0.000 0.966 107 T CB 1.561 70.503 68.868 0.125 0.000 0.962 107 T HN 0.787 nan 8.240 nan 0.000 0.438 108 T N 3.105 117.677 114.554 0.031 0.000 2.761 108 T HA 0.338 4.487 4.350 -0.335 0.000 0.296 108 T C 0.220 174.981 174.700 0.103 0.000 0.934 108 T CA -0.380 61.747 62.100 0.045 0.000 1.091 108 T CB 0.354 69.227 68.868 0.008 0.000 0.896 108 T HN 0.333 nan 8.240 nan 0.000 0.515 109 V N 5.038 125.060 119.914 0.179 0.000 2.311 109 V HA 0.262 4.181 4.120 -0.335 0.000 0.275 109 V C 0.517 176.710 176.094 0.165 0.000 1.022 109 V CA -0.736 61.672 62.300 0.180 0.000 0.830 109 V CB 0.969 32.933 31.823 0.235 0.000 1.012 109 V HN 0.927 nan 8.190 nan 0.000 0.452 110 T N 4.839 119.476 114.554 0.138 0.000 2.728 110 T HA 0.378 4.528 4.350 -0.335 0.000 0.296 110 T C 0.046 174.854 174.700 0.179 0.000 0.940 110 T CA -0.267 61.936 62.100 0.172 0.000 1.013 110 T CB 1.177 70.156 68.868 0.186 0.000 0.912 110 T HN 0.338 nan 8.240 nan 0.000 0.484 111 V N 4.209 124.220 119.914 0.162 0.000 2.368 111 V HA 0.672 4.591 4.120 -0.335 0.000 0.266 111 V C 0.347 176.515 176.094 0.124 0.000 1.045 111 V CA -0.347 62.030 62.300 0.128 0.000 0.899 111 V CB 0.371 32.252 31.823 0.096 0.000 1.006 111 V HN 1.017 nan 8.190 nan 0.000 0.470 112 S N 3.197 118.966 115.700 0.115 0.000 2.578 112 S HA 0.332 4.601 4.470 -0.335 0.000 0.272 112 S C 0.299 174.881 174.600 -0.030 0.000 1.145 112 S CA 0.030 58.252 58.200 0.038 0.000 0.835 112 S CB 1.806 65.049 63.200 0.071 0.000 1.104 112 S HN 0.532 nan 8.310 nan 0.000 0.458 113 S N 1.200 116.826 115.700 -0.123 0.000 2.548 113 S HA 0.476 4.745 4.470 -0.335 0.000 0.215 113 S C 1.039 175.510 174.600 -0.216 0.000 0.976 113 S CA 0.204 58.330 58.200 -0.123 0.000 0.908 113 S CB -0.191 62.950 63.200 -0.097 0.000 0.781 113 S HN 1.165 nan 8.310 nan 0.000 0.519 114 A N 2.783 125.328 122.820 -0.459 0.000 2.386 114 A HA 0.437 4.557 4.320 -0.335 0.000 0.246 114 A C 0.500 177.831 177.584 -0.422 0.000 1.089 114 A CA -0.389 51.266 52.037 -0.636 0.000 0.790 114 A CB 0.225 18.457 19.000 -1.279 0.000 1.042 114 A HN 0.526 nan 8.150 nan 0.000 0.497 115 K N -0.435 119.837 120.400 -0.213 0.000 2.258 115 K HA 0.566 4.685 4.320 -0.335 0.000 0.236 115 K C -0.843 175.899 176.600 0.236 0.000 1.008 115 K CA -0.572 55.741 56.287 0.044 0.000 0.869 115 K CB 0.954 33.468 32.500 0.023 0.000 1.171 115 K HN 0.332 nan 8.250 nan 0.000 0.447 116 T N 2.287 117.002 114.554 0.267 0.000 2.775 116 T HA 0.098 4.247 4.350 -0.335 0.000 0.281 116 T C -0.800 174.057 174.700 0.262 0.000 0.908 116 T CA 0.140 62.428 62.100 0.314 0.000 1.123 116 T CB -0.257 68.734 68.868 0.204 0.000 0.879 116 T HN 0.487 nan 8.240 nan 0.000 0.547 117 T N 7.320 122.069 114.554 0.325 0.000 2.792 117 T HA 0.468 4.618 4.350 -0.335 0.000 0.280 117 T C -2.425 172.405 174.700 0.217 0.000 0.990 117 T CA -1.586 60.646 62.100 0.219 0.000 0.960 117 T CB 1.720 70.686 68.868 0.163 0.000 0.939 117 T HN 0.246 nan 8.240 nan 0.000 0.439 118 P HA 0.327 nan 4.420 nan 0.000 0.274 118 P C -2.735 174.561 177.300 -0.007 0.000 1.237 118 P CA -1.856 61.297 63.100 0.089 0.000 0.793 118 P CB -0.382 31.373 31.700 0.092 0.000 0.977 119 P HA 0.149 nan 4.420 nan 0.000 0.277 119 P C -0.476 176.750 177.300 -0.123 0.000 1.240 119 P CA -0.123 62.928 63.100 -0.082 0.000 0.798 119 P CB 0.475 32.058 31.700 -0.196 0.000 0.979 120 S N 0.487 116.082 115.700 -0.176 0.000 2.537 120 S HA 0.342 4.611 4.470 -0.335 0.000 0.275 120 S C 0.030 174.277 174.600 -0.588 0.000 1.272 120 S CA -0.529 57.440 58.200 -0.386 0.000 1.050 120 S CB 0.393 63.320 63.200 -0.456 0.000 0.961 120 S HN 0.184 nan 8.310 nan 0.000 0.496 121 V N 4.481 124.074 119.914 -0.536 0.000 2.417 121 V HA 0.437 4.356 4.120 -0.335 0.000 0.291 121 V C -1.339 174.539 176.094 -0.360 0.000 1.024 121 V CA -0.695 61.371 62.300 -0.390 0.000 0.861 121 V CB 0.526 32.223 31.823 -0.210 0.000 0.985 121 V HN 0.754 nan 8.190 nan 0.000 0.436 122 Y N 5.739 126.046 120.300 0.012 0.000 2.376 122 Y HA 0.556 4.906 4.550 -0.334 0.000 0.340 122 Y C -2.310 173.612 175.900 0.037 0.000 0.965 122 Y CA -3.382 54.733 58.100 0.026 0.000 1.078 122 Y CB 2.098 40.577 38.460 0.032 0.000 1.193 122 Y HN 0.419 nan 8.280 nan 0.000 0.452 123 P HA 0.257 nan 4.420 nan 0.000 0.281 123 P C -0.959 176.428 177.300 0.144 0.000 1.252 123 P CA -0.153 63.045 63.100 0.163 0.000 0.778 123 P CB 1.338 33.130 31.700 0.153 0.000 0.895 124 L N 2.995 124.294 121.223 0.126 0.000 2.277 124 L HA 0.607 4.747 4.340 -0.335 0.000 0.284 124 L C 0.548 177.423 176.870 0.008 0.000 1.028 124 L CA -0.689 54.194 54.840 0.071 0.000 0.835 124 L CB 1.207 43.308 42.059 0.070 0.000 1.215 124 L HN 0.358 nan 8.230 nan 0.000 0.425 125 A N 5.194 128.028 122.820 0.023 0.000 2.317 125 A HA 0.865 4.985 4.320 -0.335 0.000 0.327 125 A C -1.922 175.672 177.584 0.017 0.000 1.178 125 A CA -1.195 50.845 52.037 0.005 0.000 0.817 125 A CB 0.414 19.514 19.000 0.166 0.000 1.189 125 A HN 0.543 nan 8.150 nan 0.000 0.489 129 S N -0.456 115.282 115.700 0.064 0.000 2.366 129 S HA -0.270 3.999 4.470 -0.335 0.000 0.256 129 S C 0.818 175.448 174.600 0.048 0.000 1.360 129 S CA 2.593 60.822 58.200 0.047 0.000 1.742 129 S CB -0.380 62.840 63.200 0.033 0.000 2.399 129 S HN 0.706 nan 8.310 nan 0.000 0.631 130 M N -0.684 118.949 119.600 0.054 0.000 3.311 130 M HA 0.205 4.484 4.480 -0.335 0.000 0.513 130 M C -0.282 176.038 176.300 0.033 0.000 1.481 130 M CA 0.722 56.050 55.300 0.045 0.000 0.844 130 M CB 0.662 33.277 32.600 0.025 0.000 1.927 130 M HN 0.518 nan 8.290 nan 0.000 0.660 131 V N 2.557 122.491 119.914 0.034 0.000 4.139 131 V HA -0.152 3.768 4.120 -0.335 0.000 0.423 131 V C -0.724 175.303 176.094 -0.111 0.000 0.673 131 V CA 1.141 63.438 62.300 -0.006 0.000 1.778 131 V CB -1.007 30.880 31.823 0.106 0.000 2.178 131 V HN 0.618 nan 8.190 nan 0.000 0.486 132 T N 8.372 122.842 114.554 -0.139 0.000 2.795 132 T HA 0.757 4.906 4.350 -0.335 0.000 0.282 132 T C 0.018 174.546 174.700 -0.287 0.000 0.980 132 T CA -0.299 61.690 62.100 -0.185 0.000 1.012 132 T CB 1.456 70.264 68.868 -0.101 0.000 0.936 132 T HN 0.616 nan 8.240 nan 0.000 0.457 133 L N 1.504 122.503 121.223 -0.374 0.000 2.286 133 L HA 0.951 5.090 4.340 -0.335 0.000 0.265 133 L C 0.652 177.402 176.870 -0.200 0.000 1.012 133 L CA -0.965 53.643 54.840 -0.387 0.000 0.818 133 L CB 2.024 43.729 42.059 -0.591 0.000 1.337 133 L HN 0.793 nan 8.230 nan 0.000 0.438 134 G N -1.090 107.712 108.800 0.002 0.000 2.708 134 G HA2 0.567 4.327 3.960 -0.335 0.000 0.289 134 G HA3 0.567 4.327 3.960 -0.335 0.000 0.289 134 G C -2.249 172.871 174.900 0.366 0.000 1.416 134 G CA -0.434 44.794 45.100 0.213 0.000 0.829 134 G HN 0.662 nan 8.290 nan 0.000 0.480 135 c N 0.482 119.286 118.600 0.340 0.000 2.607 135 c HA 0.686 5.055 4.570 -0.335 0.000 0.350 135 c C -1.197 172.980 174.090 0.145 0.000 1.101 135 c CA -0.721 55.725 56.329 0.194 0.000 1.282 135 c CB 0.245 42.781 42.510 0.042 0.000 1.825 135 c HN 0.807 nan 8.230 nan 0.000 0.460 136 L N 6.929 128.233 121.223 0.135 0.000 2.272 136 L HA 0.733 4.873 4.340 -0.335 0.000 0.289 136 L C -0.551 176.346 176.870 0.045 0.000 1.032 136 L CA 0.120 55.042 54.840 0.137 0.000 0.810 136 L CB 1.592 43.788 42.059 0.228 0.000 1.205 136 L HN 0.555 nan 8.230 nan 0.000 0.422 137 V N 5.283 125.225 119.914 0.046 0.000 2.293 137 V HA 0.473 4.392 4.120 -0.335 0.000 0.275 137 V C -0.177 175.996 176.094 0.131 0.000 1.021 137 V CA -0.722 61.569 62.300 -0.015 0.000 0.815 137 V CB 0.906 32.676 31.823 -0.089 0.000 1.025 137 V HN 0.743 nan 8.190 nan 0.000 0.448 138 K N 3.286 123.719 120.400 0.055 0.000 2.345 138 K HA 0.666 4.785 4.320 -0.335 0.000 0.255 138 K C 0.550 177.217 176.600 0.112 0.000 0.934 138 K CA 0.209 56.567 56.287 0.117 0.000 0.801 138 K CB 1.656 34.233 32.500 0.128 0.000 1.137 138 K HN 0.950 nan 8.250 nan 0.000 0.424 139 G N 3.666 112.528 108.800 0.104 0.000 2.324 139 G HA2 -0.271 3.488 3.960 -0.335 0.000 0.292 139 G HA3 -0.271 3.488 3.960 -0.335 0.000 0.292 139 G C -0.777 174.184 174.900 0.101 0.000 1.079 139 G CA 0.816 45.949 45.100 0.055 0.000 1.026 139 G HN 0.653 nan 8.290 nan 0.000 0.506 140 Y N -1.844 118.477 120.300 0.034 0.000 2.567 140 Y HA 0.891 5.289 4.550 -0.254 0.000 0.333 140 Y C -0.388 175.662 175.900 0.249 0.000 1.106 140 Y CA -2.837 55.247 58.100 -0.026 0.000 1.157 140 Y CB 1.627 39.885 38.460 -0.336 0.000 1.277 140 Y HN 0.496 nan 8.280 nan 0.000 0.490 141 F N 2.887 122.954 119.950 0.195 0.000 2.669 141 F HA 0.521 4.983 4.527 -0.107 0.000 0.315 141 F C -3.006 173.042 175.800 0.413 0.000 1.109 141 F CA -1.912 56.261 58.000 0.288 0.000 1.028 141 F CB 2.118 41.212 39.000 0.156 0.000 1.287 141 F HN 0.452 nan 8.300 nan 0.000 0.452 142 P HA 0.187 nan 4.420 nan 0.000 0.282 142 P C -0.872 176.390 177.300 -0.063 0.000 1.287 142 P CA -0.210 62.429 63.100 -0.769 0.000 0.792 142 P CB 0.844 32.100 31.700 -0.740 0.000 1.163 143 E N 0.430 120.443 120.200 -0.313 0.000 2.436 143 E HA 0.095 4.244 4.350 -0.335 0.000 0.262 143 E C -1.668 174.887 176.600 -0.075 0.000 1.063 143 E CA -0.472 55.830 56.400 -0.163 0.000 0.944 143 E CB -0.548 28.924 29.700 -0.380 0.000 0.950 143 E HN 0.432 nan 8.360 nan 0.000 0.444 144 P HA 0.332 nan 4.420 nan 0.000 0.292 144 P C -0.727 176.604 177.300 0.051 0.000 1.304 144 P CA -0.592 62.513 63.100 0.007 0.000 0.848 144 P CB 1.060 32.738 31.700 -0.037 0.000 1.260 145 V N -4.361 115.505 119.914 -0.079 0.000 3.046 145 V HA 0.798 4.717 4.120 -0.335 0.000 0.316 145 V C -0.499 175.522 176.094 -0.122 0.000 1.104 145 V CA -0.567 61.628 62.300 -0.174 0.000 1.006 145 V CB 1.477 33.007 31.823 -0.489 0.000 1.058 145 V HN 0.503 nan 8.190 nan 0.000 0.440 146 T N 1.827 116.308 114.554 -0.120 0.000 2.809 146 T HA 0.658 4.807 4.350 -0.335 0.000 0.284 146 T C -0.705 173.919 174.700 -0.126 0.000 0.992 146 T CA -0.264 61.777 62.100 -0.098 0.000 0.957 146 T CB 1.308 70.130 68.868 -0.076 0.000 0.942 146 T HN 0.744 nan 8.240 nan 0.000 0.439 147 V N 4.526 124.371 119.914 -0.116 0.000 2.384 147 V HA 0.728 4.648 4.120 -0.335 0.000 0.287 147 V C 0.486 176.486 176.094 -0.156 0.000 1.020 147 V CA -0.797 61.402 62.300 -0.168 0.000 0.850 147 V CB 1.472 33.212 31.823 -0.139 0.000 0.987 147 V HN 1.060 nan 8.190 nan 0.000 0.436 148 T N 0.338 114.747 114.554 -0.242 0.000 2.907 148 T HA 0.744 4.893 4.350 -0.335 0.000 0.290 148 T C -1.387 173.104 174.700 -0.348 0.000 1.066 148 T CA -0.755 61.248 62.100 -0.160 0.000 1.012 148 T CB 1.937 70.762 68.868 -0.071 0.000 1.184 148 T HN 0.454 nan 8.240 nan 0.000 0.522 149 W N 0.693 121.983 121.300 -0.017 0.000 2.656 149 W HA 0.531 4.991 4.660 -0.332 0.000 0.327 149 W C 0.120 176.638 176.519 -0.003 0.000 1.041 149 W CA -0.432 56.907 57.345 -0.010 0.000 1.229 149 W CB 1.138 30.588 29.460 -0.017 0.000 1.397 149 W HN 0.824 nan 8.180 nan 0.000 0.479 150 N N 1.683 120.525 118.700 0.236 0.000 2.696 150 N HA -0.263 4.276 4.740 -0.335 0.000 0.249 150 N C 0.217 175.776 175.510 0.082 0.000 1.090 150 N CA 1.875 55.012 53.050 0.146 0.000 0.716 150 N CB -1.448 37.135 38.487 0.160 0.000 1.020 150 N HN 0.504 nan 8.380 nan 0.000 0.548 151 S N -3.850 111.877 115.700 0.045 0.000 3.482 151 S HA -0.104 4.165 4.470 -0.335 0.000 0.294 151 S C 1.288 175.904 174.600 0.026 0.000 1.244 151 S CA 1.472 59.682 58.200 0.017 0.000 0.911 151 S CB -1.557 61.652 63.200 0.014 0.000 1.070 151 S HN 1.598 nan 8.310 nan 0.000 0.614 152 G N -0.445 108.386 108.800 0.052 0.000 2.232 152 G HA2 -0.327 3.433 3.960 -0.335 0.000 0.226 152 G HA3 -0.327 3.433 3.960 -0.335 0.000 0.226 152 G C 0.902 175.836 174.900 0.057 0.000 0.996 152 G CA 0.676 45.807 45.100 0.052 0.000 0.626 152 G HN 0.890 nan 8.290 nan 0.000 0.509 153 S N -0.145 115.592 115.700 0.061 0.000 2.380 153 S HA -0.022 4.247 4.470 -0.335 0.000 0.229 153 S C 1.148 175.783 174.600 0.058 0.000 1.043 153 S CA 1.156 59.389 58.200 0.055 0.000 1.038 153 S CB -0.125 63.111 63.200 0.061 0.000 0.872 153 S HN 0.522 nan 8.310 nan 0.000 0.456 154 L N 0.870 122.148 121.223 0.092 0.000 2.272 154 L HA 0.376 4.516 4.340 -0.335 0.000 0.289 154 L C 0.859 177.772 176.870 0.072 0.000 1.032 154 L CA -0.245 54.637 54.840 0.070 0.000 0.810 154 L CB 1.677 43.788 42.059 0.087 0.000 1.205 154 L HN 0.153 nan 8.230 nan 0.000 0.422 155 S N 0.763 116.470 115.700 0.012 0.000 3.330 155 S HA 0.053 4.323 4.470 -0.335 0.000 0.259 155 S C 0.628 175.196 174.600 -0.053 0.000 1.095 155 S CA 0.351 58.551 58.200 0.000 0.000 0.841 155 S CB 0.183 63.385 63.200 0.003 0.000 0.890 155 S HN 0.608 nan 8.310 nan 0.000 0.446 156 S N 0.679 116.342 115.700 -0.062 0.000 2.576 156 S HA 0.519 4.788 4.470 -0.335 0.000 0.276 156 S C 1.212 175.732 174.600 -0.133 0.000 1.339 156 S CA 0.659 58.806 58.200 -0.089 0.000 1.039 156 S CB 0.288 63.451 63.200 -0.061 0.000 0.902 156 S HN 1.901 nan 8.310 nan 0.000 0.516 157 G N 1.031 109.728 108.800 -0.171 0.000 2.160 157 G HA2 -0.194 3.565 3.960 -0.335 0.000 0.251 157 G HA3 -0.194 3.565 3.960 -0.335 0.000 0.251 157 G C -0.081 174.651 174.900 -0.280 0.000 1.008 157 G CA 0.117 45.100 45.100 -0.196 0.000 0.724 157 G HN 1.203 nan 8.290 nan 0.000 0.514 158 V N 2.004 121.716 119.914 -0.338 0.000 2.435 158 V HA 0.556 4.475 4.120 -0.335 0.000 0.290 158 V C -0.030 175.794 176.094 -0.451 0.000 1.030 158 V CA -0.882 61.250 62.300 -0.279 0.000 0.881 158 V CB 1.597 33.364 31.823 -0.092 0.000 0.983 158 V HN 0.364 nan 8.190 nan 0.000 0.445 159 H N 2.329 121.361 119.070 -0.063 0.000 2.646 159 H HA 0.392 4.746 4.556 -0.336 0.000 0.328 159 H C -0.535 174.674 175.328 -0.199 0.000 0.998 159 H CA -0.404 55.510 56.048 -0.225 0.000 1.225 159 H CB 2.027 31.587 29.762 -0.338 0.000 1.457 159 H HN 0.509 nan 8.280 nan 0.000 0.505 160 T N 5.066 119.542 114.554 -0.129 0.000 2.743 160 T HA 0.292 4.441 4.350 -0.335 0.000 0.292 160 T C 0.207 174.812 174.700 -0.158 0.000 0.972 160 T CA -0.466 61.626 62.100 -0.014 0.000 0.967 160 T CB 0.055 68.949 68.868 0.044 0.000 0.926 160 T HN 0.196 nan 8.240 nan 0.000 0.459 161 F N 3.937 123.955 119.950 0.113 0.000 2.375 161 F HA 0.407 4.731 4.527 -0.338 0.000 0.333 161 F C -1.668 174.184 175.800 0.087 0.000 1.104 161 F CA -2.523 55.533 58.000 0.093 0.000 1.149 161 F CB 0.281 39.332 39.000 0.085 0.000 1.190 161 F HN 0.333 nan 8.300 nan 0.000 0.533 162 P HA 0.114 nan 4.420 nan 0.000 0.268 162 P C -0.823 176.594 177.300 0.195 0.000 1.205 162 P CA -0.338 62.862 63.100 0.166 0.000 0.771 162 P CB 0.378 32.158 31.700 0.133 0.000 0.858 163 A N 3.003 125.931 122.820 0.180 0.000 2.531 163 A HA 0.371 4.490 4.320 -0.335 0.000 0.236 163 A C 0.493 178.217 177.584 0.233 0.000 1.062 163 A CA -0.102 52.071 52.037 0.227 0.000 0.760 163 A CB -0.399 18.733 19.000 0.220 0.000 0.995 163 A HN 0.485 nan 8.150 nan 0.000 0.501 164 V N 0.854 120.894 119.914 0.210 0.000 2.975 164 V HA 0.777 4.696 4.120 -0.335 0.000 0.318 164 V C -0.258 175.902 176.094 0.110 0.000 1.077 164 V CA -1.192 61.200 62.300 0.153 0.000 1.000 164 V CB 1.453 33.329 31.823 0.088 0.000 1.066 164 V HN 0.765 nan 8.190 nan 0.000 0.452 165 L N 2.585 123.810 121.223 0.002 0.000 2.275 165 L HA 0.614 4.753 4.340 -0.335 0.000 0.288 165 L C -0.193 176.607 176.870 -0.117 0.000 1.046 165 L CA 0.343 55.075 54.840 -0.180 0.000 0.805 165 L CB 0.992 42.935 42.059 -0.193 0.000 1.193 165 L HN 1.040 nan 8.230 nan 0.000 0.426 166 Q N 2.956 122.670 119.800 -0.143 0.000 2.295 166 Q HA 0.407 4.546 4.340 -0.335 0.000 0.259 166 Q C -0.471 175.469 176.000 -0.101 0.000 0.966 166 Q CA -0.280 55.473 55.803 -0.084 0.000 0.763 166 Q CB 1.207 29.922 28.738 -0.037 0.000 1.283 166 Q HN 0.712 nan 8.270 nan 0.000 0.445 167 S N 3.812 119.460 115.700 -0.087 0.000 3.559 167 S HA -0.197 4.072 4.470 -0.335 0.000 0.369 167 S C -0.175 174.346 174.600 -0.131 0.000 0.987 167 S CA 1.005 59.152 58.200 -0.089 0.000 1.187 167 S CB -1.394 61.770 63.200 -0.062 0.000 0.914 167 S HN 1.049 nan 8.310 nan 0.000 0.480 168 D N -1.156 119.141 120.400 -0.171 0.000 2.955 168 D HA -0.205 4.234 4.640 -0.335 0.000 0.226 168 D C 0.033 176.151 176.300 -0.303 0.000 1.178 168 D CA 1.670 55.524 54.000 -0.243 0.000 0.808 168 D CB -0.995 39.668 40.800 -0.228 0.000 1.099 168 D HN 0.650 nan 8.370 nan 0.000 0.421 169 L N -1.005 120.058 121.223 -0.266 0.000 2.301 169 L HA 0.505 4.644 4.340 -0.335 0.000 0.264 169 L C 0.009 176.662 176.870 -0.361 0.000 1.016 169 L CA -1.126 53.576 54.840 -0.231 0.000 0.821 169 L CB 1.200 43.196 42.059 -0.106 0.000 1.346 169 L HN -0.217 nan 8.230 nan 0.000 0.429 170 Y N -0.479 119.621 120.300 -0.334 0.000 2.334 170 Y HA 0.463 4.837 4.550 -0.293 0.000 0.328 170 Y C 0.238 175.899 175.900 -0.398 0.000 1.130 170 Y CA -0.305 57.502 58.100 -0.488 0.000 1.163 170 Y CB 1.915 39.856 38.460 -0.866 0.000 1.207 170 Y HN 0.372 nan 8.280 nan 0.000 0.471 171 T N 4.919 119.505 114.554 0.054 0.000 2.876 171 T HA 0.663 4.812 4.350 -0.335 0.000 0.289 171 T C -1.344 173.504 174.700 0.246 0.000 1.014 171 T CA -0.741 61.465 62.100 0.177 0.000 0.986 171 T CB 1.307 70.242 68.868 0.112 0.000 1.021 171 T HN 0.587 nan 8.240 nan 0.000 0.458 172 L N 1.714 123.107 121.223 0.284 0.000 2.469 172 L HA 0.891 5.030 4.340 -0.335 0.000 0.256 172 L C -1.151 175.837 176.870 0.195 0.000 1.006 172 L CA -0.549 54.442 54.840 0.251 0.000 0.832 172 L CB 2.153 44.387 42.059 0.291 0.000 1.421 172 L HN 0.822 nan 8.230 nan 0.000 0.410 173 S N 1.039 116.872 115.700 0.223 0.000 2.595 173 S HA 0.805 5.074 4.470 -0.335 0.000 0.281 173 S C -0.990 173.836 174.600 0.378 0.000 1.117 173 S CA -0.653 57.679 58.200 0.219 0.000 0.873 173 S CB 1.757 65.016 63.200 0.098 0.000 1.108 173 S HN 0.773 nan 8.310 nan 0.000 0.477 174 S N 0.885 116.810 115.700 0.375 0.000 2.614 174 S HA 0.707 4.976 4.470 -0.335 0.000 0.275 174 S C -0.832 174.063 174.600 0.491 0.000 1.161 174 S CA -0.491 57.994 58.200 0.475 0.000 0.969 174 S CB 1.094 64.550 63.200 0.426 0.000 1.059 174 S HN 1.299 nan 8.310 nan 0.000 0.482 175 S N 2.840 118.797 115.700 0.428 0.000 2.549 175 S HA 0.845 5.114 4.470 -0.335 0.000 0.297 175 S C -0.622 173.914 174.600 -0.108 0.000 1.115 175 S CA -0.760 57.554 58.200 0.189 0.000 1.059 175 S CB 1.636 64.971 63.200 0.226 0.000 1.046 175 S HN 0.968 nan 8.310 nan 0.000 0.506 176 V N 1.835 121.448 119.914 -0.501 0.000 2.638 176 V HA 0.667 4.586 4.120 -0.335 0.000 0.306 176 V C -0.907 174.912 176.094 -0.458 0.000 1.052 176 V CA -0.205 61.661 62.300 -0.724 0.000 0.885 176 V CB 2.199 33.058 31.823 -1.607 0.000 0.999 176 V HN 1.135 nan 8.190 nan 0.000 0.424 177 T N 6.294 120.674 114.554 -0.291 0.000 2.794 177 T HA 0.720 4.869 4.350 -0.335 0.000 0.280 177 T C -0.489 174.115 174.700 -0.160 0.000 0.987 177 T CA -0.347 61.641 62.100 -0.186 0.000 0.993 177 T CB 1.343 70.158 68.868 -0.088 0.000 0.939 177 T HN 1.104 nan 8.240 nan 0.000 0.449 178 V N 1.003 120.844 119.914 -0.121 0.000 3.078 178 V HA 0.776 4.695 4.120 -0.335 0.000 0.311 178 V C -3.155 172.938 176.094 -0.001 0.000 1.138 178 V CA -3.366 58.898 62.300 -0.060 0.000 1.007 178 V CB 1.721 33.517 31.823 -0.046 0.000 1.045 178 V HN 0.479 nan 8.190 nan 0.000 0.432 179 P HA 0.181 nan 4.420 nan 0.000 0.267 179 P C 0.829 178.177 177.300 0.080 0.000 1.200 179 P CA 0.439 63.562 63.100 0.038 0.000 0.772 179 P CB 0.771 32.489 31.700 0.030 0.000 0.855 180 S N -0.067 115.683 115.700 0.083 0.000 2.527 180 S HA -0.088 4.181 4.470 -0.335 0.000 0.222 180 S C 1.699 176.345 174.600 0.077 0.000 0.985 180 S CA 0.841 59.112 58.200 0.119 0.000 0.921 180 S CB -1.139 62.123 63.200 0.104 0.000 0.772 180 S HN 0.481 nan 8.310 nan 0.000 0.529 181 S N 1.058 116.789 115.700 0.051 0.000 2.442 181 S HA -0.087 4.182 4.470 -0.335 0.000 0.236 181 S C 1.656 176.278 174.600 0.036 0.000 1.007 181 S CA 1.409 59.627 58.200 0.030 0.000 0.965 181 S CB -1.072 62.142 63.200 0.023 0.000 0.773 181 S HN 0.521 nan 8.310 nan 0.000 0.504 182 T N -0.338 114.258 114.554 0.071 0.000 2.983 182 T HA 0.180 4.329 4.350 -0.335 0.000 0.250 182 T C -0.183 174.605 174.700 0.148 0.000 1.037 182 T CA 0.432 62.587 62.100 0.092 0.000 1.142 182 T CB -0.061 68.863 68.868 0.094 0.000 0.876 182 T HN 0.675 nan 8.240 nan 0.000 0.455 183 W N 3.158 124.456 121.300 -0.002 0.000 2.702 183 W HA 0.454 4.914 4.660 -0.333 0.000 0.331 183 W C -2.421 174.102 176.519 0.005 0.000 1.049 183 W CA -2.274 55.074 57.345 0.004 0.000 1.230 183 W CB 1.698 31.157 29.460 -0.002 0.000 1.408 183 W HN -0.183 nan 8.180 nan 0.000 0.492 184 P HA 0.003 nan 4.420 nan 0.000 0.258 184 P C 0.878 177.866 177.300 -0.521 0.000 1.416 184 P CA 0.576 62.845 63.100 -1.385 0.000 0.927 184 P CB 0.271 30.954 31.700 -1.696 0.000 1.444 185 S N -1.399 114.138 115.700 -0.271 0.000 2.428 185 S HA -0.007 4.262 4.470 -0.335 0.000 0.230 185 S C 0.777 175.330 174.600 -0.079 0.000 1.014 185 S CA 0.329 58.442 58.200 -0.145 0.000 0.957 185 S CB -0.400 62.748 63.200 -0.088 0.000 0.784 185 S HN 0.215 nan 8.310 nan 0.000 0.499 186 E N 0.379 120.556 120.200 -0.038 0.000 2.281 186 E HA 0.479 4.629 4.350 -0.335 0.000 0.257 186 E C -1.051 175.594 176.600 0.074 0.000 0.971 186 E CA -0.741 55.674 56.400 0.024 0.000 0.839 186 E CB 1.375 31.109 29.700 0.056 0.000 1.238 186 E HN 0.008 nan 8.360 nan 0.000 0.412 187 T N 0.983 115.603 114.554 0.109 0.000 2.799 187 T HA 0.363 4.513 4.350 -0.335 0.000 0.286 187 T C -0.680 174.159 174.700 0.232 0.000 0.973 187 T CA -0.495 61.703 62.100 0.163 0.000 1.035 187 T CB 0.720 69.655 68.868 0.112 0.000 0.932 187 T HN 0.061 nan 8.240 nan 0.000 0.469 188 V N 3.881 123.997 119.914 0.337 0.000 2.487 188 V HA 0.610 4.529 4.120 -0.335 0.000 0.298 188 V C -0.100 176.200 176.094 0.344 0.000 1.028 188 V CA -0.651 61.852 62.300 0.339 0.000 0.860 188 V CB 2.103 34.108 31.823 0.302 0.000 0.991 188 V HN 0.994 nan 8.190 nan 0.000 0.427 189 T N 3.253 118.013 114.554 0.344 0.000 3.011 189 T HA 0.300 4.449 4.350 -0.335 0.000 0.303 189 T C -0.308 174.368 174.700 -0.039 0.000 0.997 189 T CA -0.475 61.724 62.100 0.165 0.000 1.007 189 T CB 1.041 69.959 68.868 0.084 0.000 1.017 189 T HN 0.959 nan 8.240 nan 0.000 0.443 190 c N 3.232 121.566 118.600 -0.444 0.000 2.452 190 c HA 0.693 5.063 4.570 -0.335 0.000 0.379 190 c C 0.140 173.950 174.090 -0.468 0.000 1.275 190 c CA -1.110 54.630 56.329 -0.982 0.000 2.056 190 c CB -1.287 40.382 42.510 -1.401 0.000 2.506 190 c HN 0.881 nan 8.230 nan 0.000 0.560 191 N N 1.824 120.272 118.700 -0.421 0.000 2.424 191 N HA 0.632 5.171 4.740 -0.335 0.000 0.271 191 N C -1.114 174.245 175.510 -0.252 0.000 0.985 191 N CA -0.554 52.348 53.050 -0.247 0.000 0.921 191 N CB 1.828 40.216 38.487 -0.164 0.000 1.149 191 N HN 0.641 nan 8.380 nan 0.000 0.492 192 V N 0.873 120.666 119.914 -0.201 0.000 2.540 192 V HA 0.853 4.772 4.120 -0.335 0.000 0.302 192 V C -0.391 175.622 176.094 -0.134 0.000 1.035 192 V CA -0.828 61.358 62.300 -0.190 0.000 0.873 192 V CB 1.439 33.135 31.823 -0.212 0.000 0.992 192 V HN 0.807 nan 8.190 nan 0.000 0.428 193 A N 2.714 125.463 122.820 -0.119 0.000 2.371 193 A HA 0.747 4.867 4.320 -0.335 0.000 0.311 193 A C -0.842 176.724 177.584 -0.031 0.000 1.068 193 A CA -0.491 51.505 52.037 -0.070 0.000 0.744 193 A CB 1.105 20.064 19.000 -0.068 0.000 1.239 193 A HN 0.995 nan 8.150 nan 0.000 0.435 194 H N 4.139 123.133 119.070 -0.127 0.000 2.854 194 H HA 0.269 4.622 4.556 -0.340 0.000 0.275 194 H C -2.326 172.963 175.328 -0.065 0.000 1.198 194 H CA -1.832 54.145 56.048 -0.118 0.000 1.489 194 H CB 1.732 31.424 29.762 -0.117 0.000 1.519 194 H HN 0.376 nan 8.280 nan 0.000 0.503 195 P HA -0.210 nan 4.420 nan 0.000 0.215 195 P C 1.534 178.678 177.300 -0.259 0.000 1.163 195 P CA 2.261 65.246 63.100 -0.191 0.000 0.894 195 P CB 0.157 31.767 31.700 -0.150 0.000 0.791 196 A N -0.064 122.492 122.820 -0.440 0.000 1.929 196 A HA -0.277 3.842 4.320 -0.335 0.000 0.221 196 A C 2.093 179.553 177.584 -0.207 0.000 1.211 196 A CA 2.976 54.798 52.037 -0.358 0.000 0.657 196 A CB -1.679 17.040 19.000 -0.468 0.000 0.827 196 A HN 0.401 nan 8.150 nan 0.000 0.462 197 S N -1.944 113.633 115.700 -0.204 0.000 2.572 197 S HA 0.343 4.612 4.470 -0.335 0.000 0.228 197 S C 0.573 175.173 174.600 0.001 0.000 0.963 197 S CA 0.646 58.851 58.200 0.009 0.000 0.939 197 S CB -0.071 63.238 63.200 0.183 0.000 0.804 197 S HN 0.933 nan 8.310 nan 0.000 0.480 198 S N 1.399 117.071 115.700 -0.047 0.000 3.533 198 S HA -0.151 4.118 4.470 -0.335 0.000 0.347 198 S C 0.324 174.920 174.600 -0.006 0.000 1.101 198 S CA 1.072 59.255 58.200 -0.029 0.000 1.009 198 S CB -2.635 60.554 63.200 -0.018 0.000 0.916 198 S HN 0.953 nan 8.310 nan 0.000 0.496 199 T N -0.053 114.508 114.554 0.013 0.000 2.795 199 T HA 0.667 4.816 4.350 -0.335 0.000 0.282 199 T C -0.425 174.275 174.700 -0.001 0.000 0.980 199 T CA -0.870 61.243 62.100 0.021 0.000 1.012 199 T CB 1.766 70.667 68.868 0.054 0.000 0.936 199 T HN 0.282 nan 8.240 nan 0.000 0.457 200 K N 1.539 121.928 120.400 -0.018 0.000 2.397 200 K HA 0.757 4.876 4.320 -0.335 0.000 0.253 200 K C -1.371 175.202 176.600 -0.044 0.000 0.932 200 K CA -0.993 55.272 56.287 -0.037 0.000 0.795 200 K CB 2.777 35.255 32.500 -0.036 0.000 1.159 200 K HN 0.481 nan 8.250 nan 0.000 0.424 201 V N 1.623 121.497 119.914 -0.066 0.000 2.888 201 V HA 0.475 4.394 4.120 -0.335 0.000 0.309 201 V C -1.875 174.168 176.094 -0.086 0.000 1.114 201 V CA -0.576 61.684 62.300 -0.068 0.000 0.940 201 V CB 2.195 33.974 31.823 -0.073 0.000 1.021 201 V HN 0.743 nan 8.190 nan 0.000 0.426 202 D N 4.373 124.734 120.400 -0.064 0.000 2.481 202 D HA 0.486 4.926 4.640 -0.335 0.000 0.246 202 D C -0.979 175.295 176.300 -0.044 0.000 1.109 202 D CA -0.322 53.639 54.000 -0.065 0.000 0.845 202 D CB 1.988 42.765 40.800 -0.037 0.000 1.160 202 D HN 0.465 nan 8.370 nan 0.000 0.534 203 K N 1.659 122.024 120.400 -0.058 0.000 2.507 203 K HA 0.202 4.321 4.320 -0.335 0.000 0.253 203 K C -0.420 176.199 176.600 0.031 0.000 0.969 203 K CA -0.692 55.589 56.287 -0.010 0.000 0.908 203 K CB 1.083 33.571 32.500 -0.019 0.000 1.127 203 K HN 0.107 nan 8.250 nan 0.000 0.437 204 K N 4.794 125.237 120.400 0.072 0.000 2.451 204 K HA 0.094 4.214 4.320 -0.335 0.000 0.280 204 K C -0.198 176.511 176.600 0.180 0.000 1.020 204 K CA -0.306 56.060 56.287 0.131 0.000 1.008 204 K CB 0.417 32.989 32.500 0.120 0.000 0.917 204 K HN 0.513 nan 8.250 nan 0.000 0.478 205 I N 4.328 125.055 120.570 0.261 0.000 2.347 205 I HA 0.118 4.088 4.170 -0.335 0.000 0.294 205 I C 0.595 176.985 176.117 0.454 0.000 1.090 205 I CA -0.109 61.372 61.300 0.301 0.000 1.314 205 I CB -0.315 37.809 38.000 0.207 0.000 1.423 205 I HN 0.591 nan 8.210 nan 0.000 0.503 206 A N 5.580 128.598 122.820 0.330 0.000 2.282 206 A HA 0.805 4.924 4.320 -0.335 0.000 0.319 206 A C 0.330 178.125 177.584 0.350 0.000 1.121 206 A CA -0.611 51.596 52.037 0.283 0.000 0.836 206 A CB 0.893 19.985 19.000 0.154 0.000 1.146 206 A HN 0.788 nan 8.150 nan 0.000 0.494 207 A N 0.983 123.933 122.820 0.216 0.000 2.409 207 A HA 0.572 4.691 4.320 -0.335 0.000 0.267 207 A C 0.906 178.572 177.584 0.137 0.000 1.127 207 A CA 0.243 52.398 52.037 0.196 0.000 0.795 207 A CB -0.482 18.488 19.000 -0.050 0.000 1.061 207 A HN 2.035 nan 8.150 nan 0.000 0.502 208 A N 0.000 122.914 122.820 0.157 0.000 2.254 208 A HA 0.000 4.119 4.320 -0.335 0.000 0.244 208 A CA 0.000 52.096 52.037 0.098 0.000 0.836 208 A CB 0.000 19.056 19.000 0.094 0.000 0.831 208 A HN 0.000 nan 8.150 nan 0.000 0.486