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 2iqa_1_A DATA FIRST_RESID 1 DATA SEQUENCE DVLMTQTPLS LPVSLGDQAS IScRSSSNGN TYLEWYLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTLKISRVEA EDLGVYYcFQ GSHVPLTFGA DATA SEQUENCE GTKLEKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.297 176.300 -0.006 0.000 2.045 1 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 1 D CB 0.000 40.805 40.800 0.008 0.000 0.688 2 V N 1.603 121.514 119.914 -0.004 0.000 2.427 2 V HA 0.225 4.345 4.120 -0.000 0.000 0.268 2 V C 0.247 176.341 176.094 -0.000 0.000 1.046 2 V CA -0.456 61.843 62.300 -0.001 0.000 0.970 2 V CB 0.698 32.529 31.823 0.012 0.000 1.001 2 V HN 0.421 nan 8.190 nan 0.000 0.476 3 L N 7.234 128.464 121.223 0.012 0.000 2.331 3 L HA 0.478 4.818 4.340 -0.000 0.000 0.278 3 L C -0.042 176.844 176.870 0.027 0.000 1.106 3 L CA 0.387 55.241 54.840 0.024 0.000 0.824 3 L CB 0.973 43.050 42.059 0.029 0.000 1.142 3 L HN 0.499 nan 8.230 nan 0.000 0.443 4 M N 4.661 124.281 119.600 0.034 0.000 2.072 4 M HA 0.318 4.797 4.480 -0.000 0.000 0.331 4 M C -0.512 175.830 176.300 0.070 0.000 1.004 4 M CA -0.213 55.108 55.300 0.036 0.000 0.952 4 M CB 0.821 33.420 32.600 -0.001 0.000 1.511 4 M HN 0.527 nan 8.290 nan 0.000 0.422 5 T N 3.718 118.318 114.554 0.076 0.000 2.749 5 T HA 0.436 4.786 4.350 -0.000 0.000 0.287 5 T C 0.139 174.905 174.700 0.111 0.000 0.970 5 T CA -0.488 61.663 62.100 0.086 0.000 0.980 5 T CB 1.132 70.042 68.868 0.070 0.000 0.924 5 T HN 0.487 nan 8.240 nan 0.000 0.456 6 Q N 1.998 121.872 119.800 0.123 0.000 2.256 6 Q HA 0.547 4.887 4.340 -0.000 0.000 0.257 6 Q C -0.505 175.572 176.000 0.129 0.000 0.936 6 Q CA -0.673 55.227 55.803 0.162 0.000 0.903 6 Q CB 1.538 30.391 28.738 0.191 0.000 1.263 6 Q HN 0.555 nan 8.270 nan 0.000 0.440 7 T N 2.966 117.601 114.554 0.135 0.000 2.861 7 T HA 0.484 4.834 4.350 -0.000 0.000 0.287 7 T C -2.458 172.291 174.700 0.083 0.000 1.003 7 T CA -1.428 60.726 62.100 0.091 0.000 0.977 7 T CB 1.598 70.508 68.868 0.070 0.000 0.996 7 T HN 0.396 nan 8.240 nan 0.000 0.448 8 P HA 0.380 nan 4.420 nan 0.000 0.279 8 P C 0.403 177.736 177.300 0.055 0.000 1.282 8 P CA -0.661 62.467 63.100 0.045 0.000 0.788 8 P CB 1.257 32.974 31.700 0.028 0.000 1.139 9 L N -1.330 119.916 121.223 0.038 0.000 2.307 9 L HA 0.104 4.444 4.340 -0.000 0.000 0.211 9 L C 1.436 178.322 176.870 0.026 0.000 1.099 9 L CA 1.010 55.870 54.840 0.033 0.000 0.816 9 L CB -0.155 41.913 42.059 0.016 0.000 0.952 9 L HN 0.365 nan 8.230 nan 0.000 0.455 10 S N 0.005 115.718 115.700 0.021 0.000 2.538 10 S HA 0.561 5.031 4.470 -0.000 0.000 0.288 10 S C -1.099 173.524 174.600 0.037 0.000 1.108 10 S CA -0.537 57.679 58.200 0.027 0.000 0.971 10 S CB 1.572 64.769 63.200 -0.005 0.000 1.041 10 S HN 0.070 nan 8.310 nan 0.000 0.483 11 L N 5.809 127.066 121.223 0.058 0.000 2.485 11 L HA 0.498 4.838 4.340 -0.000 0.000 0.260 11 L C -2.764 174.150 176.870 0.073 0.000 0.998 11 L CA -1.949 52.921 54.840 0.050 0.000 0.883 11 L CB 2.225 44.300 42.059 0.027 0.000 1.196 11 L HN 0.483 nan 8.230 nan 0.000 0.443 12 P HA 0.270 nan 4.420 nan 0.000 0.281 12 P C -0.938 176.409 177.300 0.078 0.000 1.252 12 P CA -0.138 63.036 63.100 0.123 0.000 0.778 12 P CB 1.553 33.362 31.700 0.182 0.000 0.895 13 V N -0.170 119.783 119.914 0.065 0.000 3.078 13 V HA 0.648 4.767 4.120 -0.000 0.000 0.311 13 V C -0.279 175.829 176.094 0.022 0.000 1.138 13 V CA -0.881 61.436 62.300 0.030 0.000 1.007 13 V CB 1.969 33.795 31.823 0.005 0.000 1.045 13 V HN 0.319 nan 8.190 nan 0.000 0.432 14 S N 2.522 118.224 115.700 0.005 0.000 2.586 14 S HA 0.637 5.106 4.470 -0.000 0.000 0.274 14 S C -0.019 174.576 174.600 -0.010 0.000 1.281 14 S CA -0.580 57.617 58.200 -0.006 0.000 1.035 14 S CB 0.889 64.082 63.200 -0.011 0.000 0.962 14 S HN 0.681 nan 8.310 nan 0.000 0.512 15 L N 2.370 123.587 121.223 -0.009 0.000 2.525 15 L HA 0.255 4.594 4.340 -0.000 0.000 0.278 15 L C 1.578 178.437 176.870 -0.018 0.000 1.218 15 L CA 0.632 55.466 54.840 -0.010 0.000 0.878 15 L CB -0.296 41.760 42.059 -0.005 0.000 1.127 15 L HN 1.078 nan 8.230 nan 0.000 0.492 16 G N 1.617 110.402 108.800 -0.025 0.000 2.258 16 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.233 16 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.233 16 G C 0.152 175.028 174.900 -0.042 0.000 1.006 16 G CA -0.175 44.906 45.100 -0.031 0.000 0.620 16 G HN 0.601 nan 8.290 nan 0.000 0.511 17 D N 0.833 121.208 120.400 -0.041 0.000 2.371 17 D HA 0.445 5.085 4.640 -0.000 0.000 0.242 17 D C 0.628 176.883 176.300 -0.074 0.000 1.218 17 D CA 0.151 54.122 54.000 -0.048 0.000 0.945 17 D CB 0.424 41.201 40.800 -0.037 0.000 1.137 17 D HN 0.218 nan 8.370 nan 0.000 0.464 18 Q N -0.175 119.578 119.800 -0.078 0.000 2.235 18 Q HA 0.593 4.933 4.340 -0.000 0.000 0.250 18 Q C -1.186 174.747 176.000 -0.111 0.000 0.909 18 Q CA -0.534 55.206 55.803 -0.105 0.000 0.910 18 Q CB 1.719 30.404 28.738 -0.088 0.000 1.223 18 Q HN 0.481 nan 8.270 nan 0.000 0.432 19 A N 2.005 124.731 122.820 -0.157 0.000 2.386 19 A HA 0.653 4.973 4.320 -0.000 0.000 0.311 19 A C -1.082 176.385 177.584 -0.196 0.000 1.068 19 A CA -0.478 51.462 52.037 -0.162 0.000 0.743 19 A CB 1.993 20.882 19.000 -0.184 0.000 1.258 19 A HN 0.540 nan 8.150 nan 0.000 0.429 20 S N 1.317 116.922 115.700 -0.159 0.000 2.614 20 S HA 0.711 5.181 4.470 -0.000 0.000 0.288 20 S C -1.163 173.358 174.600 -0.133 0.000 1.137 20 S CA -0.412 57.694 58.200 -0.157 0.000 0.992 20 S CB 0.319 63.459 63.200 -0.100 0.000 1.026 20 S HN 0.540 nan 8.310 nan 0.000 0.486 21 I N 3.225 123.688 120.570 -0.177 0.000 2.436 21 I HA 0.421 4.591 4.170 -0.000 0.000 0.289 21 I C -0.001 176.151 176.117 0.059 0.000 1.010 21 I CA -0.602 60.651 61.300 -0.079 0.000 1.098 21 I CB 2.156 40.067 38.000 -0.148 0.000 1.266 21 I HN 0.549 nan 8.210 nan 0.000 0.434 22 S N 5.350 121.153 115.700 0.173 0.000 2.525 22 S HA 0.548 5.018 4.470 -0.000 0.000 0.290 22 S C -0.906 173.913 174.600 0.364 0.000 1.152 22 S CA -0.422 57.925 58.200 0.244 0.000 1.072 22 S CB 1.351 64.633 63.200 0.136 0.000 1.027 22 S HN 0.782 nan 8.310 nan 0.000 0.500 23 c N 6.124 124.973 118.600 0.416 0.000 2.432 23 c HA 0.683 5.253 4.570 -0.000 0.000 0.334 23 c C -0.721 173.535 174.090 0.276 0.000 1.155 23 c CA -0.570 55.942 56.329 0.305 0.000 1.335 23 c CB -0.222 42.380 42.510 0.152 0.000 1.964 23 c HN 1.062 nan 8.230 nan 0.000 0.444 24 R N 3.734 124.342 120.500 0.180 0.000 2.437 24 R HA 0.599 4.939 4.340 -0.000 0.000 0.310 24 R C -0.096 176.280 176.300 0.126 0.000 0.955 24 R CA -0.089 56.097 56.100 0.143 0.000 0.851 24 R CB 2.084 32.432 30.300 0.080 0.000 1.161 24 R HN 0.867 nan 8.270 nan 0.000 0.446 25 S N 0.458 116.249 115.700 0.152 0.000 2.585 25 S HA 0.092 4.562 4.470 -0.000 0.000 0.277 25 S C 1.169 175.809 174.600 0.067 0.000 1.241 25 S CA -0.630 57.637 58.200 0.111 0.000 1.041 25 S CB 1.810 65.103 63.200 0.156 0.000 0.987 25 S HN 0.682 nan 8.310 nan 0.000 0.512 26 S N 1.525 117.252 115.700 0.044 0.000 2.423 26 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 26 S C 1.452 176.063 174.600 0.018 0.000 1.014 26 S CA 0.938 59.154 58.200 0.026 0.000 0.965 26 S CB -0.682 62.528 63.200 0.016 0.000 0.785 26 S HN 1.202 nan 8.310 nan 0.000 0.495 27 S N 1.265 117.004 115.700 0.064 0.000 2.648 27 S HA 0.103 4.573 4.470 -0.000 0.000 0.270 27 S C 1.004 175.631 174.600 0.046 0.000 1.082 27 S CA 0.137 58.375 58.200 0.063 0.000 1.116 27 S CB -0.772 62.469 63.200 0.068 0.000 1.040 27 S HN 0.588 nan 8.310 nan 0.000 0.572 28 N N 1.904 120.634 118.700 0.050 0.000 2.383 28 N HA 0.339 5.078 4.740 -0.000 0.000 0.192 28 N C 1.297 176.814 175.510 0.011 0.000 1.141 28 N CA 0.785 53.861 53.050 0.043 0.000 0.851 28 N CB -0.201 38.332 38.487 0.078 0.000 0.976 28 N HN 0.738 nan 8.380 nan 0.000 0.465 29 G N -0.873 107.921 108.800 -0.010 0.000 2.179 29 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 29 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 29 G C -0.395 174.450 174.900 -0.092 0.000 0.977 29 G CA -0.026 45.054 45.100 -0.033 0.000 0.641 29 G HN 0.478 nan 8.290 nan 0.000 0.533 30 N N 0.633 119.225 118.700 -0.180 0.000 2.509 30 N HA 0.539 5.279 4.740 -0.000 0.000 0.287 30 N C -0.380 174.802 175.510 -0.546 0.000 1.121 30 N CA 0.175 52.993 53.050 -0.387 0.000 0.977 30 N CB 1.271 39.405 38.487 -0.588 0.000 1.167 30 N HN 0.089 nan 8.380 nan 0.000 0.476 31 T N 2.524 116.802 114.554 -0.460 0.000 2.801 31 T HA 0.260 4.610 4.350 -0.000 0.000 0.306 31 T C -0.207 174.227 174.700 -0.442 0.000 1.020 31 T CA -0.269 61.618 62.100 -0.355 0.000 0.948 31 T CB -0.337 68.470 68.868 -0.103 0.000 0.962 31 T HN 0.244 nan 8.240 nan 0.000 0.465 32 Y N 3.908 124.139 120.300 -0.114 0.000 2.632 32 Y HA 0.349 4.899 4.550 -0.000 0.000 0.336 32 Y C 0.298 176.076 175.900 -0.203 0.000 1.237 32 Y CA -0.930 57.109 58.100 -0.102 0.000 1.595 32 Y CB 0.232 38.647 38.460 -0.074 0.000 1.508 32 Y HN 0.307 nan 8.280 nan 0.000 0.480 33 L N 3.816 124.946 121.223 -0.154 0.000 2.325 33 L HA 0.553 4.893 4.340 -0.000 0.000 0.281 33 L C -0.882 175.891 176.870 -0.161 0.000 1.004 33 L CA -0.472 54.162 54.840 -0.344 0.000 0.823 33 L CB 1.417 43.009 42.059 -0.777 0.000 1.236 33 L HN 0.547 nan 8.230 nan 0.000 0.415 34 E N 3.812 123.958 120.200 -0.090 0.000 2.277 34 E HA 0.473 4.823 4.350 -0.000 0.000 0.266 34 E C -1.806 174.666 176.600 -0.213 0.000 0.901 34 E CA -0.295 56.071 56.400 -0.057 0.000 0.782 34 E CB 1.958 31.679 29.700 0.035 0.000 1.228 34 E HN 0.477 nan 8.360 nan 0.000 0.424 35 W N 1.314 122.523 121.300 -0.152 0.000 2.632 35 W HA 0.469 5.128 4.660 -0.000 0.000 0.328 35 W C -0.991 175.360 176.519 -0.280 0.000 1.044 35 W CA -0.391 56.942 57.345 -0.021 0.000 1.225 35 W CB 0.989 30.509 29.460 0.101 0.000 1.396 35 W HN 0.440 nan 8.180 nan 0.000 0.499 36 Y N 2.873 123.457 120.300 0.474 0.000 2.485 36 Y HA 0.612 5.162 4.550 -0.000 0.000 0.345 36 Y C -0.516 175.550 175.900 0.277 0.000 0.998 36 Y CA -1.372 56.913 58.100 0.309 0.000 1.059 36 Y CB 1.680 40.292 38.460 0.253 0.000 1.234 36 Y HN 0.153 nan 8.280 nan 0.000 0.461 37 L N 3.075 124.425 121.223 0.213 0.000 2.341 37 L HA 0.543 4.883 4.340 -0.000 0.000 0.278 37 L C -0.985 175.896 176.870 0.019 0.000 1.005 37 L CA -0.583 54.206 54.840 -0.084 0.000 0.818 37 L CB 1.770 43.647 42.059 -0.303 0.000 1.259 37 L HN 0.747 nan 8.230 nan 0.000 0.418 38 Q N 3.848 123.655 119.800 0.012 0.000 2.330 38 Q HA 0.481 4.821 4.340 -0.000 0.000 0.269 38 Q C -1.305 174.696 176.000 0.001 0.000 1.022 38 Q CA -0.716 55.117 55.803 0.051 0.000 0.796 38 Q CB 1.500 30.331 28.738 0.155 0.000 1.271 38 Q HN 0.666 nan 8.270 nan 0.000 0.450 39 K N 3.888 124.289 120.400 0.001 0.000 2.123 39 K HA 0.480 4.800 4.320 -0.000 0.000 0.259 39 K C -2.508 174.101 176.600 0.014 0.000 0.960 39 K CA -2.028 54.261 56.287 0.003 0.000 0.872 39 K CB 1.225 33.726 32.500 0.002 0.000 1.079 39 K HN 0.430 nan 8.250 nan 0.000 0.440 40 P HA -0.066 nan 4.420 nan 0.000 0.262 40 P C 0.427 177.735 177.300 0.014 0.000 1.182 40 P CA 0.959 64.073 63.100 0.022 0.000 0.761 40 P CB 0.406 32.122 31.700 0.025 0.000 0.795 41 G N 1.691 110.497 108.800 0.010 0.000 2.168 41 G HA2 -0.253 3.706 3.960 -0.000 0.000 0.263 41 G HA3 -0.253 3.706 3.960 -0.000 0.000 0.263 41 G C -0.074 174.824 174.900 -0.004 0.000 0.977 41 G CA -0.087 45.015 45.100 0.003 0.000 0.659 41 G HN 0.601 nan 8.290 nan 0.000 0.533 42 Q N -0.156 119.642 119.800 -0.005 0.000 2.433 42 Q HA 0.648 4.988 4.340 -0.000 0.000 0.279 42 Q C -0.127 175.859 176.000 -0.023 0.000 1.105 42 Q CA -0.589 55.208 55.803 -0.010 0.000 0.815 42 Q CB 1.812 30.549 28.738 -0.001 0.000 1.403 42 Q HN 0.242 nan 8.270 nan 0.000 0.435 43 S N 1.946 117.626 115.700 -0.033 0.000 2.579 43 S HA 0.241 4.711 4.470 -0.000 0.000 0.275 43 S C -2.256 172.319 174.600 -0.041 0.000 1.345 43 S CA -0.900 57.265 58.200 -0.058 0.000 1.031 43 S CB -0.161 63.001 63.200 -0.063 0.000 0.892 43 S HN 0.354 nan 8.310 nan 0.000 0.529 44 P HA 0.184 nan 4.420 nan 0.000 0.269 44 P C -0.634 176.703 177.300 0.062 0.000 1.215 44 P CA -0.161 62.938 63.100 -0.002 0.000 0.780 44 P CB 0.407 32.040 31.700 -0.111 0.000 0.898 45 K N 1.824 122.313 120.400 0.148 0.000 2.324 45 K HA 0.380 4.700 4.320 -0.000 0.000 0.253 45 K C -0.628 176.096 176.600 0.206 0.000 0.932 45 K CA -1.122 55.251 56.287 0.142 0.000 0.799 45 K CB 1.733 34.282 32.500 0.081 0.000 1.154 45 K HN 0.318 nan 8.250 nan 0.000 0.425 46 L N 3.933 125.214 121.223 0.096 0.000 2.462 46 L HA 0.082 4.422 4.340 -0.000 0.000 0.272 46 L C 0.496 177.327 176.870 -0.066 0.000 1.166 46 L CA 0.620 55.343 54.840 -0.195 0.000 0.880 46 L CB 0.037 41.769 42.059 -0.545 0.000 1.142 46 L HN 0.711 nan 8.230 nan 0.000 0.473 47 L N 4.988 126.155 121.223 -0.094 0.000 2.453 47 L HA 0.312 4.652 4.340 -0.000 0.000 0.190 47 L C -0.042 176.899 176.870 0.119 0.000 1.093 47 L CA -0.082 54.767 54.840 0.015 0.000 0.834 47 L CB 0.064 42.115 42.059 -0.013 0.000 1.090 47 L HN 0.425 nan 8.230 nan 0.000 0.489 48 I N -0.088 120.555 120.570 0.121 0.000 2.569 48 I HA 0.312 4.481 4.170 -0.000 0.000 0.296 48 I C -1.025 175.190 176.117 0.164 0.000 1.028 48 I CA -0.686 60.718 61.300 0.173 0.000 1.082 48 I CB 1.628 39.783 38.000 0.258 0.000 1.264 48 I HN 0.048 nan 8.210 nan 0.000 0.429 49 Y N 2.105 122.449 120.300 0.072 0.000 2.545 49 Y HA 0.542 5.092 4.550 -0.000 0.000 0.348 49 Y C 0.162 176.109 175.900 0.079 0.000 1.002 49 Y CA -1.747 56.382 58.100 0.049 0.000 1.039 49 Y CB 1.173 39.659 38.460 0.044 0.000 1.271 49 Y HN 0.569 nan 8.280 nan 0.000 0.467 50 K N 2.819 123.295 120.400 0.125 0.000 3.490 50 K HA -0.234 4.086 4.320 -0.000 0.000 0.273 50 K C 0.236 176.796 176.600 -0.065 0.000 0.916 50 K CA 0.975 57.269 56.287 0.012 0.000 0.718 50 K CB -1.352 31.177 32.500 0.048 0.000 1.477 50 K HN 0.933 nan 8.250 nan 0.000 0.452 51 V N -3.408 116.484 119.914 -0.037 0.000 0.441 51 V HA -0.450 3.670 4.120 -0.000 0.000 0.092 51 V C 1.186 177.337 176.094 0.094 0.000 2.557 51 V CA 2.572 64.898 62.300 0.044 0.000 3.721 51 V CB -1.442 30.447 31.823 0.110 0.000 0.992 51 V HN 0.820 nan 8.190 nan 0.000 1.042 52 S N -1.539 114.151 115.700 -0.017 0.000 2.787 52 S HA 0.282 4.751 4.470 -0.000 0.000 0.255 52 S C 0.101 174.639 174.600 -0.104 0.000 1.051 52 S CA 0.018 58.208 58.200 -0.017 0.000 1.124 52 S CB 0.236 63.438 63.200 0.003 0.000 1.104 52 S HN 0.682 nan 8.310 nan 0.000 0.623 53 N N 2.346 120.871 118.700 -0.292 0.000 2.438 53 N HA 0.353 5.093 4.740 -0.000 0.000 0.282 53 N C -0.789 174.565 175.510 -0.259 0.000 1.037 53 N CA -0.325 52.463 53.050 -0.438 0.000 0.942 53 N CB 1.262 39.102 38.487 -1.079 0.000 1.136 53 N HN 0.275 nan 8.380 nan 0.000 0.481 54 R N 1.097 121.589 120.500 -0.014 0.000 2.390 54 R HA 0.237 4.577 4.340 -0.000 0.000 0.291 54 R C -0.017 176.479 176.300 0.327 0.000 1.070 54 R CA -0.411 55.771 56.100 0.136 0.000 1.014 54 R CB 0.690 31.049 30.300 0.098 0.000 1.007 54 R HN 0.448 nan 8.270 nan 0.000 0.466 55 F N 0.762 120.835 119.950 0.205 0.000 2.362 55 F HA 0.208 4.734 4.527 -0.000 0.000 0.311 55 F C 0.283 176.131 175.800 0.081 0.000 1.161 55 F CA -0.332 57.784 58.000 0.193 0.000 1.085 55 F CB 0.994 40.066 39.000 0.120 0.000 1.311 55 F HN 0.404 nan 8.300 nan 0.000 0.524 56 S N 1.387 116.415 115.700 -1.120 0.000 2.558 56 S HA 0.338 4.808 4.470 -0.000 0.000 0.293 56 S C 0.868 175.279 174.600 -0.316 0.000 1.292 56 S CA 0.694 58.482 58.200 -0.687 0.000 1.063 56 S CB -0.035 62.654 63.200 -0.852 0.000 0.831 56 S HN 1.364 nan 8.310 nan 0.000 0.499 57 G N 1.485 110.190 108.800 -0.158 0.000 2.184 57 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.264 57 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.264 57 G C 0.067 174.949 174.900 -0.031 0.000 0.975 57 G CA 0.104 45.164 45.100 -0.067 0.000 0.642 57 G HN 0.752 nan 8.290 nan 0.000 0.536 58 V N 3.245 123.142 119.914 -0.029 0.000 2.383 58 V HA 0.471 4.591 4.120 -0.000 0.000 0.275 58 V C -0.995 175.132 176.094 0.054 0.000 1.036 58 V CA -1.313 60.963 62.300 -0.041 0.000 0.889 58 V CB 1.394 33.184 31.823 -0.055 0.000 0.985 58 V HN 0.257 nan 8.190 nan 0.000 0.459 59 P HA 0.193 nan 4.420 nan 0.000 0.274 59 P C -0.029 177.401 177.300 0.217 0.000 1.237 59 P CA -0.345 62.860 63.100 0.175 0.000 0.793 59 P CB 0.780 32.601 31.700 0.201 0.000 0.977 60 D N 0.554 121.030 120.400 0.125 0.000 2.378 60 D HA -0.139 4.501 4.640 -0.000 0.000 0.227 60 D C 1.404 177.747 176.300 0.072 0.000 1.012 60 D CA 0.520 54.576 54.000 0.093 0.000 0.905 60 D CB -0.546 40.284 40.800 0.050 0.000 0.895 60 D HN 0.479 nan 8.370 nan 0.000 0.532 61 R N -0.367 120.179 120.500 0.076 0.000 2.236 61 R HA 0.053 4.393 4.340 -0.000 0.000 0.208 61 R C -0.022 176.177 176.300 -0.168 0.000 1.036 61 R CA 0.106 56.168 56.100 -0.064 0.000 1.001 61 R CB -0.514 29.708 30.300 -0.130 0.000 0.896 61 R HN 0.045 nan 8.270 nan 0.000 0.464 62 F N 2.191 122.126 119.950 -0.026 0.000 2.410 62 F HA 0.282 4.809 4.527 -0.000 0.000 0.348 62 F C 0.222 175.988 175.800 -0.056 0.000 1.106 62 F CA -0.409 57.561 58.000 -0.050 0.000 1.163 62 F CB 1.640 40.633 39.000 -0.011 0.000 1.129 62 F HN 0.062 nan 8.300 nan 0.000 0.516 63 S N 1.379 117.107 115.700 0.046 0.000 2.575 63 S HA 0.798 5.267 4.470 -0.000 0.000 0.278 63 S C -0.624 173.955 174.600 -0.035 0.000 1.139 63 S CA -0.961 57.247 58.200 0.013 0.000 0.954 63 S CB 1.467 64.660 63.200 -0.012 0.000 1.054 63 S HN 0.902 nan 8.310 nan 0.000 0.483 64 G N 1.108 109.912 108.800 0.007 0.000 2.388 64 G HA2 0.694 4.654 3.960 -0.000 0.000 0.330 64 G HA3 0.694 4.654 3.960 -0.000 0.000 0.330 64 G C -0.376 174.582 174.900 0.096 0.000 1.142 64 G CA -0.511 44.615 45.100 0.045 0.000 0.908 64 G HN 1.390 nan 8.290 nan 0.000 0.473 65 S N -0.100 115.693 115.700 0.154 0.000 2.705 65 S HA 0.971 5.441 4.470 -0.000 0.000 0.280 65 S C 0.008 174.758 174.600 0.251 0.000 1.174 65 S CA -0.118 58.173 58.200 0.151 0.000 0.823 65 S CB 1.675 64.917 63.200 0.069 0.000 1.162 65 S HN 2.507 nan 8.310 nan 0.000 0.487 66 G N -0.194 108.698 108.800 0.154 0.000 2.408 66 G HA2 0.460 4.420 3.960 -0.000 0.000 0.682 66 G HA3 0.460 4.420 3.960 -0.000 0.000 0.682 66 G C -0.599 174.285 174.900 -0.026 0.000 1.303 66 G CA 0.099 45.217 45.100 0.029 0.000 0.966 66 G HN 2.353 nan 8.290 nan 0.000 0.560 67 S N -1.482 113.996 115.700 -0.370 0.000 2.587 67 S HA 0.906 5.376 4.470 -0.000 0.000 0.269 67 S C 1.211 175.569 174.600 -0.404 0.000 1.154 67 S CA 0.713 58.781 58.200 -0.219 0.000 0.824 67 S CB 1.243 64.403 63.200 -0.066 0.000 1.118 67 S HN 3.062 nan 8.310 nan 0.000 0.462 68 G N 1.713 110.438 108.800 -0.126 0.000 3.099 68 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.331 68 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.331 68 G C 0.965 175.813 174.900 -0.086 0.000 1.216 68 G CA 1.870 46.926 45.100 -0.074 0.000 0.977 68 G HN 2.346 nan 8.290 nan 0.000 0.600 69 T N -2.170 112.240 114.554 -0.240 0.000 3.043 69 T HA 0.486 4.835 4.350 -0.000 0.000 0.272 69 T C -0.222 174.286 174.700 -0.320 0.000 0.990 69 T CA 1.036 63.053 62.100 -0.137 0.000 0.897 69 T CB 0.700 69.555 68.868 -0.023 0.000 1.111 69 T HN 0.385 nan 8.240 nan 0.000 0.529 70 D N 1.040 121.031 120.400 -0.682 0.000 2.481 70 D HA 0.630 5.270 4.640 -0.000 0.000 0.246 70 D C -1.228 174.669 176.300 -0.670 0.000 1.109 70 D CA -0.270 53.459 54.000 -0.451 0.000 0.845 70 D CB 1.111 41.782 40.800 -0.216 0.000 1.160 70 D HN 0.258 nan 8.370 nan 0.000 0.534 71 F N 0.198 120.221 119.950 0.123 0.000 2.588 71 F HA 0.661 5.188 4.527 -0.000 0.000 0.314 71 F C 0.290 176.272 175.800 0.303 0.000 1.069 71 F CA -0.719 57.404 58.000 0.205 0.000 0.931 71 F CB 2.376 41.511 39.000 0.226 0.000 1.260 71 F HN -0.083 nan 8.300 nan 0.000 0.465 72 T N 2.673 117.506 114.554 0.465 0.000 2.971 72 T HA 0.510 4.860 4.350 -0.000 0.000 0.304 72 T C -1.746 172.922 174.700 -0.053 0.000 1.038 72 T CA -0.463 61.764 62.100 0.211 0.000 1.007 72 T CB 1.900 70.811 68.868 0.072 0.000 1.055 72 T HN 0.458 nan 8.240 nan 0.000 0.451 73 L N 3.232 124.149 121.223 -0.510 0.000 2.296 73 L HA 0.653 4.993 4.340 -0.000 0.000 0.286 73 L C -0.740 175.851 176.870 -0.465 0.000 1.023 73 L CA -0.219 54.141 54.840 -0.800 0.000 0.812 73 L CB 0.716 41.798 42.059 -1.628 0.000 1.223 73 L HN 0.513 nan 8.230 nan 0.000 0.421 74 K N 6.190 126.397 120.400 -0.322 0.000 2.270 74 K HA 0.660 4.980 4.320 -0.000 0.000 0.255 74 K C -1.296 175.105 176.600 -0.332 0.000 0.936 74 K CA -0.410 55.714 56.287 -0.273 0.000 0.809 74 K CB 2.052 34.445 32.500 -0.178 0.000 1.131 74 K HN 0.516 nan 8.250 nan 0.000 0.427 75 I N 1.814 122.146 120.570 -0.397 0.000 2.418 75 I HA 0.109 4.279 4.170 -0.000 0.000 0.287 75 I C 0.847 176.756 176.117 -0.346 0.000 1.008 75 I CA -0.369 60.602 61.300 -0.548 0.000 1.104 75 I CB 2.005 39.604 38.000 -0.669 0.000 1.264 75 I HN 0.715 nan 8.210 nan 0.000 0.438 76 S N 5.047 120.570 115.700 -0.295 0.000 2.502 76 S HA 0.144 4.614 4.470 -0.000 0.000 0.215 76 S C 0.792 175.308 174.600 -0.139 0.000 1.009 76 S CA -0.270 57.822 58.200 -0.180 0.000 0.908 76 S CB 0.155 63.273 63.200 -0.137 0.000 0.801 76 S HN 0.765 nan 8.310 nan 0.000 0.505 77 R N 1.027 121.436 120.500 -0.152 0.000 2.684 77 R HA 0.440 4.780 4.340 -0.000 0.000 0.252 77 R C -1.318 174.922 176.300 -0.101 0.000 1.628 77 R CA -0.548 55.491 56.100 -0.101 0.000 1.622 77 R CB -0.106 30.153 30.300 -0.068 0.000 1.418 77 R HN 0.072 nan 8.270 nan 0.000 0.697 78 V N 2.165 122.012 119.914 -0.112 0.000 2.644 78 V HA -0.131 3.989 4.120 -0.000 0.000 0.303 78 V C 0.737 176.815 176.094 -0.026 0.000 1.058 78 V CA 1.069 63.319 62.300 -0.084 0.000 1.228 78 V CB -0.123 31.661 31.823 -0.065 0.000 0.861 78 V HN 0.570 nan 8.190 nan 0.000 0.484 79 E N 3.313 123.519 120.200 0.010 0.000 2.239 79 E HA 0.570 4.920 4.350 -0.000 0.000 0.261 79 E C 1.123 177.757 176.600 0.058 0.000 1.016 79 E CA -0.260 56.162 56.400 0.036 0.000 0.882 79 E CB 1.328 31.062 29.700 0.056 0.000 1.190 79 E HN 0.614 nan 8.360 nan 0.000 0.415 80 A N 1.203 124.051 122.820 0.048 0.000 2.019 80 A HA -0.228 4.091 4.320 -0.000 0.000 0.219 80 A C 1.856 179.482 177.584 0.070 0.000 1.164 80 A CA 1.918 53.984 52.037 0.050 0.000 0.644 80 A CB -0.708 18.311 19.000 0.032 0.000 0.805 80 A HN 0.752 nan 8.150 nan 0.000 0.449 81 E N -0.421 119.830 120.200 0.084 0.000 2.418 81 E HA -0.149 4.200 4.350 -0.000 0.000 0.197 81 E C 0.286 176.973 176.600 0.145 0.000 1.026 81 E CA 1.036 57.495 56.400 0.097 0.000 0.862 81 E CB -0.226 29.529 29.700 0.092 0.000 0.799 81 E HN 0.481 nan 8.360 nan 0.000 0.518 82 D N 1.034 121.553 120.400 0.198 0.000 2.348 82 D HA 0.079 4.718 4.640 -0.000 0.000 0.211 82 D C 0.573 177.053 176.300 0.300 0.000 0.998 82 D CA 0.213 54.412 54.000 0.331 0.000 0.873 82 D CB 0.114 41.126 40.800 0.353 0.000 0.925 82 D HN 0.234 nan 8.370 nan 0.000 0.524 83 L N 0.612 121.944 121.223 0.182 0.000 2.453 83 L HA 0.405 4.745 4.340 -0.000 0.000 0.272 83 L C 1.251 178.174 176.870 0.088 0.000 1.182 83 L CA 0.264 55.196 54.840 0.152 0.000 0.858 83 L CB 0.675 42.793 42.059 0.099 0.000 1.120 83 L HN 0.091 nan 8.230 nan 0.000 0.474 84 G N 2.096 110.942 108.800 0.078 0.000 2.350 84 G HA2 0.219 4.178 3.960 -0.000 0.000 0.276 84 G HA3 0.219 4.178 3.960 -0.000 0.000 0.276 84 G C -1.781 173.098 174.900 -0.034 0.000 1.313 84 G CA -0.799 44.291 45.100 -0.016 0.000 0.903 84 G HN 0.315 nan 8.290 nan 0.000 0.490 85 V N 0.724 120.567 119.914 -0.120 0.000 2.417 85 V HA 0.585 4.705 4.120 -0.000 0.000 0.291 85 V C -1.016 174.924 176.094 -0.257 0.000 1.024 85 V CA -0.587 61.630 62.300 -0.138 0.000 0.861 85 V CB 1.022 32.749 31.823 -0.159 0.000 0.985 85 V HN 0.562 nan 8.190 nan 0.000 0.436 86 Y N 4.021 124.285 120.300 -0.060 0.000 2.328 86 Y HA 0.600 5.150 4.550 -0.000 0.000 0.337 86 Y C -0.429 175.509 175.900 0.063 0.000 1.008 86 Y CA -0.410 57.768 58.100 0.130 0.000 1.129 86 Y CB 1.305 39.905 38.460 0.234 0.000 1.185 86 Y HN 0.534 nan 8.280 nan 0.000 0.476 87 Y N 2.131 122.752 120.300 0.535 0.000 2.364 87 Y HA 0.459 5.009 4.550 -0.000 0.000 0.340 87 Y C 0.341 176.459 175.900 0.364 0.000 0.975 87 Y CA -1.431 56.938 58.100 0.448 0.000 1.089 87 Y CB 1.058 39.777 38.460 0.431 0.000 1.192 87 Y HN 0.748 nan 8.280 nan 0.000 0.454 88 c N 1.787 120.449 118.600 0.104 0.000 2.403 88 c HA 0.824 5.394 4.570 -0.000 0.000 0.361 88 c C -0.542 173.557 174.090 0.016 0.000 1.274 88 c CA -1.063 54.995 56.329 -0.451 0.000 2.433 88 c CB 0.445 42.303 42.510 -1.086 0.000 2.323 88 c HN 0.824 nan 8.230 nan 0.000 0.614 89 F N 1.383 121.125 119.950 -0.346 0.000 2.650 89 F HA 0.552 5.079 4.527 -0.000 0.000 0.310 89 F C -1.359 174.219 175.800 -0.370 0.000 1.112 89 F CA -0.445 57.309 58.000 -0.410 0.000 0.986 89 F CB 1.448 40.152 39.000 -0.492 0.000 1.285 89 F HN 0.868 nan 8.300 nan 0.000 0.440 90 Q N 3.414 122.433 119.800 -1.303 0.000 2.333 90 Q HA 0.675 5.014 4.340 -0.000 0.000 0.267 90 Q C -0.535 174.627 176.000 -1.397 0.000 1.012 90 Q CA -0.576 54.632 55.803 -0.992 0.000 0.824 90 Q CB 1.867 30.292 28.738 -0.522 0.000 1.290 90 Q HN 0.902 nan 8.270 nan 0.000 0.449 91 G N 1.264 109.634 108.800 -0.716 0.000 3.805 91 G HA2 0.179 4.139 3.960 -0.000 0.000 0.290 91 G HA3 0.179 4.139 3.960 -0.000 0.000 0.290 91 G C 0.155 174.951 174.900 -0.174 0.000 1.077 91 G CA -0.175 44.724 45.100 -0.334 0.000 0.852 91 G HN 0.579 nan 8.290 nan 0.000 0.531 92 S N 0.020 115.570 115.700 -0.250 0.000 2.441 92 S HA 0.168 4.638 4.470 -0.000 0.000 0.224 92 S C 0.414 174.686 174.600 -0.547 0.000 1.043 92 S CA 0.248 58.247 58.200 -0.334 0.000 0.948 92 S CB 0.146 63.027 63.200 -0.532 0.000 0.810 92 S HN 0.476 nan 8.310 nan 0.000 0.504 93 H N 0.217 119.250 119.070 -0.062 0.000 2.667 93 H HA 0.415 4.971 4.556 -0.000 0.000 0.353 93 H C -0.937 174.353 175.328 -0.062 0.000 1.072 93 H CA -0.658 55.361 56.048 -0.047 0.000 1.214 93 H CB 1.136 30.873 29.762 -0.042 0.000 1.600 93 H HN -0.091 nan 8.280 nan 0.000 0.527 94 V N 5.430 125.390 119.914 0.078 0.000 2.555 94 V HA 0.093 4.213 4.120 -0.000 0.000 0.286 94 V C -1.425 174.689 176.094 0.035 0.000 1.044 94 V CA -1.006 61.315 62.300 0.034 0.000 1.026 94 V CB 0.604 32.442 31.823 0.026 0.000 0.981 94 V HN 0.645 nan 8.190 nan 0.000 0.480 95 P HA 0.297 nan 4.420 nan 0.000 0.275 95 P C -0.633 176.661 177.300 -0.009 0.000 1.227 95 P CA -0.474 62.636 63.100 0.018 0.000 0.781 95 P CB 0.702 32.418 31.700 0.026 0.000 0.906 96 L N 2.173 123.389 121.223 -0.011 0.000 2.453 96 L HA 0.286 4.626 4.340 -0.000 0.000 0.272 96 L C 0.981 177.808 176.870 -0.070 0.000 1.182 96 L CA 0.184 54.962 54.840 -0.102 0.000 0.858 96 L CB -0.051 42.049 42.059 0.068 0.000 1.120 96 L HN 0.541 nan 8.230 nan 0.000 0.474 97 T N -0.950 113.427 114.554 -0.295 0.000 2.912 97 T HA 0.638 4.988 4.350 -0.000 0.000 0.299 97 T C -0.638 173.932 174.700 -0.217 0.000 1.052 97 T CA -0.710 61.325 62.100 -0.109 0.000 0.996 97 T CB 1.417 70.247 68.868 -0.063 0.000 1.070 97 T HN 0.137 nan 8.240 nan 0.000 0.465 98 F N 0.854 120.863 119.950 0.099 0.000 2.440 98 F HA 0.691 5.217 4.527 -0.000 0.000 0.328 98 F C 1.450 177.318 175.800 0.113 0.000 1.070 98 F CA -0.355 57.735 58.000 0.150 0.000 1.011 98 F CB 1.110 40.169 39.000 0.098 0.000 1.226 98 F HN 0.989 nan 8.300 nan 0.000 0.491 99 G N 0.037 109.046 108.800 0.349 0.000 2.683 99 G HA2 0.369 4.329 3.960 -0.000 0.000 0.260 99 G HA3 0.369 4.329 3.960 -0.000 0.000 0.260 99 G C 0.532 175.656 174.900 0.374 0.000 1.238 99 G CA -0.062 45.203 45.100 0.276 0.000 0.934 99 G HN 0.874 nan 8.290 nan 0.000 0.534 100 A N -1.117 121.856 122.820 0.255 0.000 2.208 100 A HA 0.557 4.877 4.320 -0.000 0.000 0.209 100 A C 1.377 179.079 177.584 0.195 0.000 1.161 100 A CA 1.282 53.458 52.037 0.232 0.000 0.782 100 A CB -0.761 18.320 19.000 0.134 0.000 0.816 100 A HN 2.540 nan 8.150 nan 0.000 0.477 101 G N -1.835 107.012 108.800 0.078 0.000 2.788 101 G HA2 0.092 4.052 3.960 -0.000 0.000 0.686 101 G HA3 0.092 4.052 3.960 -0.000 0.000 0.686 101 G C -0.526 174.312 174.900 -0.104 0.000 1.147 101 G CA -0.361 44.532 45.100 -0.345 0.000 0.755 101 G HN 0.565 nan 8.290 nan 0.000 0.634 102 T N 2.140 116.670 114.554 -0.040 0.000 2.791 102 T HA 0.515 4.865 4.350 -0.000 0.000 0.288 102 T C 0.313 175.074 174.700 0.101 0.000 0.999 102 T CA -0.528 61.617 62.100 0.074 0.000 0.952 102 T CB 1.537 70.499 68.868 0.158 0.000 0.938 102 T HN 0.691 nan 8.240 nan 0.000 0.444 103 K N 3.352 123.794 120.400 0.071 0.000 2.285 103 K HA 0.422 4.742 4.320 -0.000 0.000 0.286 103 K C -0.669 176.015 176.600 0.140 0.000 1.072 103 K CA -0.738 55.606 56.287 0.094 0.000 0.913 103 K CB 0.371 32.908 32.500 0.062 0.000 1.067 103 K HN 0.325 nan 8.250 nan 0.000 0.479 104 L N 4.759 126.106 121.223 0.206 0.000 2.260 104 L HA 0.251 4.591 4.340 -0.000 0.000 0.289 104 L C -0.376 176.587 176.870 0.155 0.000 1.057 104 L CA 0.820 55.774 54.840 0.189 0.000 0.811 104 L CB 0.686 42.922 42.059 0.295 0.000 1.184 104 L HN 0.866 nan 8.230 nan 0.000 0.429 105 E N 3.074 123.356 120.200 0.137 0.000 4.498 105 E HA 0.480 4.830 4.350 -0.000 0.000 0.200 105 E C -0.851 175.828 176.600 0.132 0.000 1.108 105 E CA -0.898 55.591 56.400 0.148 0.000 0.970 105 E CB 0.846 30.677 29.700 0.217 0.000 2.109 105 E HN 0.399 nan 8.360 nan 0.000 0.453 106 K N 0.449 120.888 120.400 0.064 0.000 2.395 106 K HA 0.661 4.981 4.320 -0.000 0.000 0.247 106 K C -0.827 175.636 176.600 -0.229 0.000 0.973 106 K CA -0.791 55.510 56.287 0.022 0.000 0.828 106 K CB 2.410 34.937 32.500 0.045 0.000 1.272 106 K HN 0.330 nan 8.250 nan 0.000 0.439 107 R N -0.924 119.257 120.500 -0.531 0.000 2.756 107 R HA 0.656 4.996 4.340 -0.000 0.000 0.273 107 R C -1.512 174.547 176.300 -0.401 0.000 1.030 107 R CA -1.023 54.791 56.100 -0.476 0.000 0.887 107 R CB 0.247 30.228 30.300 -0.531 0.000 1.274 107 R HN 0.603 nan 8.270 nan 0.000 0.461 108 A N 0.571 123.273 122.820 -0.197 0.000 2.406 108 A HA 0.321 4.641 4.320 -0.000 0.000 0.243 108 A C -0.649 176.979 177.584 0.073 0.000 1.082 108 A CA -0.159 51.858 52.037 -0.034 0.000 0.786 108 A CB -0.195 18.802 19.000 -0.005 0.000 1.029 108 A HN 0.641 nan 8.150 nan 0.000 0.495 109 D N 0.309 120.826 120.400 0.194 0.000 2.443 109 D HA 0.429 5.069 4.640 -0.000 0.000 0.239 109 D C 0.088 176.548 176.300 0.266 0.000 1.136 109 D CA 1.360 55.548 54.000 0.314 0.000 0.879 109 D CB 0.837 41.777 40.800 0.233 0.000 1.195 109 D HN 0.725 nan 8.370 nan 0.000 0.443 110 A N 1.130 124.167 122.820 0.362 0.000 2.374 110 A HA 0.681 5.001 4.320 -0.000 0.000 0.305 110 A C -0.331 177.417 177.584 0.272 0.000 1.053 110 A CA -0.753 51.442 52.037 0.263 0.000 0.726 110 A CB 1.400 20.535 19.000 0.225 0.000 1.229 110 A HN 0.550 nan 8.150 nan 0.000 0.431 111 A N 4.104 127.036 122.820 0.188 0.000 2.440 111 A HA 0.642 4.962 4.320 -0.000 0.000 0.251 111 A C -2.202 175.434 177.584 0.087 0.000 1.089 111 A CA -1.160 50.957 52.037 0.133 0.000 0.779 111 A CB -0.408 18.655 19.000 0.106 0.000 1.022 111 A HN 0.600 nan 8.150 nan 0.000 0.492 112 P HA 0.169 nan 4.420 nan 0.000 0.275 112 P C -0.434 176.895 177.300 0.048 0.000 1.227 112 P CA 0.087 63.214 63.100 0.044 0.000 0.781 112 P CB 0.600 32.191 31.700 -0.183 0.000 0.906 113 T N 2.386 116.996 114.554 0.093 0.000 2.728 113 T HA 0.288 4.638 4.350 -0.000 0.000 0.296 113 T C 0.223 174.974 174.700 0.085 0.000 0.940 113 T CA -0.266 61.880 62.100 0.076 0.000 1.013 113 T CB 0.206 69.125 68.868 0.085 0.000 0.912 113 T HN 0.092 nan 8.240 nan 0.000 0.484 114 V N 3.578 123.518 119.914 0.045 0.000 2.435 114 V HA 0.628 4.747 4.120 -0.000 0.000 0.290 114 V C 0.073 176.187 176.094 0.034 0.000 1.030 114 V CA -0.639 61.681 62.300 0.034 0.000 0.881 114 V CB 1.759 33.560 31.823 -0.037 0.000 0.983 114 V HN 0.927 nan 8.190 nan 0.000 0.445 115 S N 4.804 120.547 115.700 0.071 0.000 2.575 115 S HA 0.667 5.136 4.470 -0.000 0.000 0.278 115 S C -0.769 173.748 174.600 -0.138 0.000 1.139 115 S CA -0.390 57.794 58.200 -0.026 0.000 0.954 115 S CB 1.855 65.154 63.200 0.165 0.000 1.054 115 S HN 0.687 nan 8.310 nan 0.000 0.483 116 I N 2.784 123.121 120.570 -0.388 0.000 2.569 116 I HA 0.676 4.846 4.170 -0.000 0.000 0.296 116 I C -1.940 173.844 176.117 -0.555 0.000 1.028 116 I CA -1.149 60.016 61.300 -0.225 0.000 1.082 116 I CB 1.108 39.130 38.000 0.038 0.000 1.264 116 I HN 0.603 nan 8.210 nan 0.000 0.429 117 F N 6.943 126.938 119.950 0.074 0.000 2.539 117 F HA 0.497 5.024 4.527 -0.000 0.000 0.328 117 F C -2.297 173.412 175.800 -0.152 0.000 1.148 117 F CA -2.050 55.915 58.000 -0.059 0.000 0.940 117 F CB 1.305 40.281 39.000 -0.039 0.000 1.194 117 F HN 0.253 nan 8.300 nan 0.000 0.438 118 P HA 0.130 nan 4.420 nan 0.000 0.271 118 P C -2.549 174.619 177.300 -0.220 0.000 1.244 118 P CA -1.019 61.814 63.100 -0.445 0.000 0.793 118 P CB -0.054 31.181 31.700 -0.774 0.000 0.984 119 P HA -0.000 nan 4.420 nan 0.000 0.266 119 P C -0.040 177.147 177.300 -0.189 0.000 1.195 119 P CA 0.327 63.240 63.100 -0.311 0.000 0.768 119 P CB 0.038 31.403 31.700 -0.558 0.000 0.838 120 S N 1.201 116.821 115.700 -0.133 0.000 2.584 120 S HA 0.085 4.555 4.470 -0.000 0.000 0.270 120 S C 1.274 175.830 174.600 -0.074 0.000 1.346 120 S CA -0.215 57.934 58.200 -0.084 0.000 1.018 120 S CB 0.320 63.479 63.200 -0.068 0.000 0.899 120 S HN 0.341 nan 8.310 nan 0.000 0.542 121 S N 1.404 117.077 115.700 -0.044 0.000 2.382 121 S HA -0.121 4.348 4.470 -0.000 0.000 0.228 121 S C 1.736 176.318 174.600 -0.030 0.000 1.027 121 S CA 1.594 59.778 58.200 -0.026 0.000 0.991 121 S CB -0.588 62.605 63.200 -0.012 0.000 0.823 121 S HN 0.832 nan 8.310 nan 0.000 0.469 122 E N 1.359 121.538 120.200 -0.035 0.000 2.058 122 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 122 E C 2.179 178.753 176.600 -0.043 0.000 0.997 122 E CA 1.239 57.618 56.400 -0.034 0.000 0.801 122 E CB -0.209 29.470 29.700 -0.035 0.000 0.746 122 E HN 0.545 nan 8.360 nan 0.000 0.450 123 Q N 0.100 119.863 119.800 -0.062 0.000 2.123 123 Q HA -0.116 4.223 4.340 -0.000 0.000 0.199 123 Q C 2.133 178.090 176.000 -0.071 0.000 0.966 123 Q CA 0.863 56.621 55.803 -0.074 0.000 0.845 123 Q CB -0.014 28.660 28.738 -0.106 0.000 0.907 123 Q HN 0.288 nan 8.270 nan 0.000 0.439 124 L N 0.294 121.474 121.223 -0.072 0.000 2.046 124 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 124 L C 2.799 179.658 176.870 -0.018 0.000 1.077 124 L CA 1.757 56.570 54.840 -0.046 0.000 0.747 124 L CB -0.664 41.380 42.059 -0.025 0.000 0.896 124 L HN 0.397 nan 8.230 nan 0.000 0.432 125 T N -3.751 110.792 114.554 -0.017 0.000 2.995 125 T HA -0.092 4.258 4.350 -0.000 0.000 0.269 125 T C 1.781 176.474 174.700 -0.012 0.000 1.091 125 T CA 1.408 63.503 62.100 -0.009 0.000 1.128 125 T CB -0.105 68.759 68.868 -0.007 0.000 0.891 125 T HN 0.178 nan 8.240 nan 0.000 0.492 126 S N -0.017 115.670 115.700 -0.021 0.000 2.603 126 S HA 0.409 4.879 4.470 -0.000 0.000 0.220 126 S C 1.577 176.165 174.600 -0.020 0.000 0.967 126 S CA 0.457 58.645 58.200 -0.021 0.000 0.920 126 S CB -0.241 62.942 63.200 -0.027 0.000 0.773 126 S HN 1.025 nan 8.310 nan 0.000 0.529 127 G N 0.660 109.449 108.800 -0.019 0.000 2.141 127 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.231 127 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.231 127 G C 0.160 175.047 174.900 -0.022 0.000 0.984 127 G CA -0.262 44.830 45.100 -0.013 0.000 0.660 127 G HN 0.816 nan 8.290 nan 0.000 0.525 128 G N -1.243 107.530 108.800 -0.045 0.000 2.685 128 G HA2 0.971 4.931 3.960 -0.000 0.000 0.298 128 G HA3 0.971 4.931 3.960 -0.000 0.000 0.298 128 G C -0.527 174.300 174.900 -0.121 0.000 1.277 128 G CA -0.127 44.932 45.100 -0.068 0.000 0.986 128 G HN 1.744 nan 8.290 nan 0.000 0.487 129 A N 0.072 122.794 122.820 -0.162 0.000 2.550 129 A HA 0.683 5.003 4.320 -0.000 0.000 0.282 129 A C -0.578 176.830 177.584 -0.293 0.000 1.071 129 A CA -0.408 51.442 52.037 -0.312 0.000 0.838 129 A CB 1.086 19.842 19.000 -0.407 0.000 1.361 129 A HN 0.836 nan 8.150 nan 0.000 0.408 130 S N 1.106 116.630 115.700 -0.292 0.000 2.478 130 S HA 0.590 5.060 4.470 -0.000 0.000 0.312 130 S C -0.165 174.276 174.600 -0.266 0.000 1.094 130 S CA -0.533 57.514 58.200 -0.255 0.000 1.081 130 S CB 1.520 64.608 63.200 -0.187 0.000 1.007 130 S HN 0.711 nan 8.310 nan 0.000 0.475 131 V N 3.741 123.488 119.914 -0.278 0.000 2.407 131 V HA 0.481 4.601 4.120 -0.000 0.000 0.278 131 V C -0.129 175.937 176.094 -0.047 0.000 1.037 131 V CA -0.620 61.603 62.300 -0.128 0.000 0.900 131 V CB 1.291 33.057 31.823 -0.095 0.000 0.983 131 V HN 0.641 nan 8.190 nan 0.000 0.459 132 V N 3.955 123.950 119.914 0.136 0.000 2.495 132 V HA 0.437 4.557 4.120 -0.000 0.000 0.298 132 V C -0.321 175.898 176.094 0.209 0.000 1.031 132 V CA -0.436 61.903 62.300 0.064 0.000 0.871 132 V CB 1.862 33.574 31.823 -0.185 0.000 0.988 132 V HN 1.018 nan 8.190 nan 0.000 0.432 133 c N 6.269 124.944 118.600 0.125 0.000 2.364 133 c HA 0.715 5.285 4.570 -0.000 0.000 0.324 133 c C -0.714 173.311 174.090 -0.108 0.000 1.234 133 c CA -0.734 55.613 56.329 0.030 0.000 1.417 133 c CB -0.187 42.288 42.510 -0.058 0.000 2.101 133 c HN 0.682 nan 8.230 nan 0.000 0.466 134 F N 5.795 125.871 119.950 0.210 0.000 2.408 134 F HA 0.678 5.204 4.527 -0.000 0.000 0.344 134 F C -0.019 175.842 175.800 0.102 0.000 1.112 134 F CA -0.806 57.288 58.000 0.157 0.000 1.096 134 F CB 1.227 40.347 39.000 0.201 0.000 1.129 134 F HN 0.269 nan 8.300 nan 0.000 0.486 135 L N 4.560 125.960 121.223 0.295 0.000 2.388 135 L HA 0.441 4.781 4.340 -0.000 0.000 0.267 135 L C -0.694 176.398 176.870 0.371 0.000 0.995 135 L CA -0.375 54.582 54.840 0.195 0.000 0.864 135 L CB 0.701 42.763 42.059 0.005 0.000 1.216 135 L HN 0.425 nan 8.230 nan 0.000 0.430 136 N N 1.705 120.591 118.700 0.309 0.000 2.370 136 N HA 0.388 5.128 4.740 -0.000 0.000 0.303 136 N C -0.307 175.359 175.510 0.259 0.000 1.103 136 N CA -0.876 52.335 53.050 0.268 0.000 0.848 136 N CB 1.316 39.890 38.487 0.145 0.000 1.235 136 N HN 0.428 nan 8.380 nan 0.000 0.496 137 N N -0.249 118.537 118.700 0.143 0.000 2.696 137 N HA -0.218 4.522 4.740 -0.000 0.000 0.256 137 N C -1.291 174.316 175.510 0.162 0.000 1.031 137 N CA 0.627 53.724 53.050 0.079 0.000 0.730 137 N CB -1.571 36.954 38.487 0.064 0.000 0.894 137 N HN 0.474 nan 8.380 nan 0.000 0.544 138 F N -1.942 118.070 119.950 0.104 0.000 2.507 138 F HA 0.824 5.351 4.527 -0.000 0.000 0.327 138 F C -0.251 175.720 175.800 0.284 0.000 1.068 138 F CA -1.416 56.619 58.000 0.059 0.000 0.965 138 F CB 1.279 40.134 39.000 -0.241 0.000 1.192 138 F HN 0.025 nan 8.300 nan 0.000 0.476 139 Y N 2.924 123.454 120.300 0.383 0.000 2.479 139 Y HA 0.503 5.053 4.550 -0.000 0.000 0.338 139 Y C -2.803 173.399 175.900 0.504 0.000 1.055 139 Y CA -2.374 55.968 58.100 0.404 0.000 1.023 139 Y CB 2.500 41.114 38.460 0.257 0.000 1.287 139 Y HN 0.514 nan 8.280 nan 0.000 0.447 140 P HA 0.081 nan 4.420 nan 0.000 0.286 140 P C -0.279 176.919 177.300 -0.169 0.000 1.293 140 P CA -0.047 62.605 63.100 -0.747 0.000 0.770 140 P CB 0.905 32.305 31.700 -0.500 0.000 1.206 141 K N -0.751 119.327 120.400 -0.535 0.000 2.366 141 K HA 0.015 4.335 4.320 -0.000 0.000 0.198 141 K C -0.218 176.380 176.600 -0.003 0.000 1.044 141 K CA 0.717 56.672 56.287 -0.554 0.000 0.973 141 K CB -0.391 31.312 32.500 -1.328 0.000 0.767 141 K HN 0.290 nan 8.250 nan 0.000 0.475 142 D N 2.135 122.517 120.400 -0.031 0.000 2.358 142 D HA 0.149 4.789 4.640 -0.000 0.000 0.258 142 D C -0.370 176.018 176.300 0.147 0.000 1.223 142 D CA 0.414 54.426 54.000 0.020 0.000 0.886 142 D CB 1.028 41.792 40.800 -0.060 0.000 1.120 142 D HN 0.237 nan 8.370 nan 0.000 0.482 143 I N 1.743 122.393 120.570 0.134 0.000 2.913 143 I HA 0.217 4.387 4.170 -0.000 0.000 0.302 143 I C -1.452 174.696 176.117 0.052 0.000 1.246 143 I CA -0.769 60.567 61.300 0.060 0.000 1.010 143 I CB 2.697 40.562 38.000 -0.225 0.000 1.259 143 I HN 0.161 nan 8.210 nan 0.000 0.434 144 N N 5.006 123.708 118.700 0.003 0.000 2.346 144 N HA 0.487 5.227 4.740 -0.000 0.000 0.289 144 N C -1.992 173.499 175.510 -0.032 0.000 1.027 144 N CA -0.352 52.707 53.050 0.014 0.000 0.864 144 N CB 2.717 41.208 38.487 0.007 0.000 1.370 144 N HN 0.337 nan 8.380 nan 0.000 0.481 145 V N 4.107 124.012 119.914 -0.014 0.000 2.448 145 V HA 0.488 4.608 4.120 -0.000 0.000 0.295 145 V C -0.894 175.161 176.094 -0.066 0.000 1.025 145 V CA -0.497 61.750 62.300 -0.089 0.000 0.859 145 V CB 1.330 33.093 31.823 -0.100 0.000 0.988 145 V HN 0.701 nan 8.190 nan 0.000 0.431 146 K N 4.891 125.203 120.400 -0.146 0.000 2.371 146 K HA 0.559 4.879 4.320 -0.000 0.000 0.251 146 K C -1.750 174.737 176.600 -0.188 0.000 0.934 146 K CA -0.813 55.431 56.287 -0.071 0.000 0.798 146 K CB 1.833 34.322 32.500 -0.017 0.000 1.204 146 K HN 0.511 nan 8.250 nan 0.000 0.427 147 W N 1.939 123.233 121.300 -0.009 0.000 2.496 147 W HA 0.451 5.111 4.660 -0.000 0.000 0.327 147 W C -0.327 176.173 176.519 -0.031 0.000 1.086 147 W CA -0.471 56.869 57.345 -0.008 0.000 1.222 147 W CB 1.856 31.324 29.460 0.014 0.000 1.304 147 W HN 0.389 nan 8.180 nan 0.000 0.547 148 K N 3.258 123.771 120.400 0.188 0.000 2.427 148 K HA 0.599 4.918 4.320 -0.000 0.000 0.252 148 K C -1.121 175.467 176.600 -0.020 0.000 0.931 148 K CA -0.804 55.510 56.287 0.044 0.000 0.793 148 K CB 2.143 34.625 32.500 -0.030 0.000 1.211 148 K HN 0.338 nan 8.250 nan 0.000 0.426 149 I N 2.704 123.184 120.570 -0.149 0.000 2.410 149 I HA 0.122 4.291 4.170 -0.000 0.000 0.286 149 I C -0.495 175.384 176.117 -0.396 0.000 1.009 149 I CA -0.470 60.588 61.300 -0.402 0.000 1.111 149 I CB 1.620 39.359 38.000 -0.435 0.000 1.262 149 I HN 0.679 nan 8.210 nan 0.000 0.443 150 D N 5.416 125.581 120.400 -0.393 0.000 2.737 150 D HA -0.211 4.429 4.640 -0.000 0.000 0.233 150 D C 1.168 177.374 176.300 -0.156 0.000 1.155 150 D CA 1.739 55.600 54.000 -0.231 0.000 0.667 150 D CB -0.748 39.968 40.800 -0.141 0.000 1.060 150 D HN 1.161 nan 8.370 nan 0.000 0.427 151 G N -1.536 107.175 108.800 -0.148 0.000 2.195 151 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.246 151 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.246 151 G C 0.373 175.224 174.900 -0.082 0.000 0.984 151 G CA 0.380 45.422 45.100 -0.097 0.000 0.633 151 G HN 0.526 nan 8.290 nan 0.000 0.525 152 S N 0.890 116.529 115.700 -0.102 0.000 2.420 152 S HA 0.483 4.953 4.470 -0.000 0.000 0.313 152 S C 0.178 174.742 174.600 -0.059 0.000 1.079 152 S CA -0.215 57.938 58.200 -0.079 0.000 1.104 152 S CB 1.485 64.627 63.200 -0.096 0.000 0.969 152 S HN 0.610 nan 8.310 nan 0.000 0.471 153 E N 3.126 123.311 120.200 -0.025 0.000 2.568 153 E HA -0.061 4.289 4.350 -0.000 0.000 0.262 153 E C -0.141 176.471 176.600 0.020 0.000 0.961 153 E CA 0.239 56.645 56.400 0.010 0.000 0.945 153 E CB 0.501 30.210 29.700 0.015 0.000 0.924 153 E HN 0.211 nan 8.360 nan 0.000 0.467 154 R N 2.478 123.018 120.500 0.066 0.000 2.480 154 R HA 0.114 4.454 4.340 -0.000 0.000 0.306 154 R C 0.002 176.354 176.300 0.088 0.000 0.958 154 R CA -0.264 55.870 56.100 0.056 0.000 0.861 154 R CB 1.441 31.771 30.300 0.050 0.000 1.171 154 R HN 0.919 nan 8.270 nan 0.000 0.445 155 Q N 1.473 121.304 119.800 0.052 0.000 2.422 155 Q HA 0.223 4.563 4.340 -0.000 0.000 0.255 155 Q C -0.210 175.809 176.000 0.031 0.000 0.864 155 Q CA -0.255 55.585 55.803 0.060 0.000 0.968 155 Q CB 0.340 29.113 28.738 0.059 0.000 1.130 155 Q HN 0.370 nan 8.270 nan 0.000 0.556 156 N N 1.336 120.043 118.700 0.012 0.000 2.441 156 N HA 0.151 4.891 4.740 -0.000 0.000 0.251 156 N C 0.801 176.291 175.510 -0.034 0.000 1.242 156 N CA 1.432 54.480 53.050 -0.003 0.000 0.898 156 N CB 0.869 39.355 38.487 -0.002 0.000 1.100 156 N HN 0.551 nan 8.380 nan 0.000 0.443 157 G N -0.380 108.397 108.800 -0.040 0.000 2.212 157 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.266 157 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.266 157 G C 0.020 174.843 174.900 -0.127 0.000 0.978 157 G CA 0.235 45.289 45.100 -0.077 0.000 0.632 157 G HN 0.489 nan 8.290 nan 0.000 0.537 158 V N 2.158 122.008 119.914 -0.107 0.000 2.470 158 V HA 0.536 4.655 4.120 -0.000 0.000 0.276 158 V C 0.725 176.799 176.094 -0.034 0.000 1.040 158 V CA 0.102 62.336 62.300 -0.111 0.000 1.008 158 V CB 1.211 33.041 31.823 0.011 0.000 0.990 158 V HN 0.341 nan 8.190 nan 0.000 0.477 159 L N 5.627 126.818 121.223 -0.054 0.000 2.356 159 L HA 0.633 4.973 4.340 -0.000 0.000 0.277 159 L C -0.448 176.382 176.870 -0.066 0.000 0.996 159 L CA -0.619 54.200 54.840 -0.035 0.000 0.822 159 L CB 1.895 43.926 42.059 -0.046 0.000 1.256 159 L HN 0.541 nan 8.230 nan 0.000 0.413 160 N N 1.320 119.948 118.700 -0.119 0.000 2.319 160 N HA 0.555 5.295 4.740 -0.000 0.000 0.305 160 N C -1.085 174.105 175.510 -0.532 0.000 1.103 160 N CA -0.425 52.384 53.050 -0.402 0.000 0.815 160 N CB 2.408 40.541 38.487 -0.591 0.000 1.288 160 N HN 0.481 nan 8.380 nan 0.000 0.493 161 S N 0.544 115.854 115.700 -0.650 0.000 2.540 161 S HA 0.631 5.101 4.470 -0.000 0.000 0.275 161 S C -1.816 172.583 174.600 -0.335 0.000 1.123 161 S CA -0.721 57.287 58.200 -0.321 0.000 0.907 161 S CB 0.785 63.947 63.200 -0.063 0.000 1.081 161 S HN 0.408 nan 8.310 nan 0.000 0.476 162 W N 2.986 124.365 121.300 0.132 0.000 2.736 162 W HA 0.356 5.016 4.660 -0.000 0.000 0.335 162 W C 0.285 176.877 176.519 0.121 0.000 1.059 162 W CA -0.757 56.677 57.345 0.149 0.000 1.226 162 W CB 1.659 31.208 29.460 0.149 0.000 1.416 162 W HN 0.767 nan 8.180 nan 0.000 0.505 163 T N -1.025 113.721 114.554 0.320 0.000 2.882 163 T HA 0.178 4.528 4.350 -0.000 0.000 0.287 163 T C 0.066 174.891 174.700 0.208 0.000 1.014 163 T CA -0.622 61.596 62.100 0.196 0.000 1.049 163 T CB 1.451 70.381 68.868 0.103 0.000 1.001 163 T HN 0.146 nan 8.240 nan 0.000 0.525 164 D N 0.958 121.431 120.400 0.121 0.000 2.361 164 D HA 0.077 4.717 4.640 -0.000 0.000 0.239 164 D C 0.487 176.748 176.300 -0.066 0.000 1.200 164 D CA -0.154 53.894 54.000 0.080 0.000 0.915 164 D CB 0.390 41.219 40.800 0.047 0.000 1.170 164 D HN 0.716 nan 8.370 nan 0.000 0.444 165 Q N 1.071 120.743 119.800 -0.214 0.000 2.283 165 Q HA -0.098 4.242 4.340 -0.000 0.000 0.301 165 Q C -0.101 175.725 176.000 -0.290 0.000 1.063 165 Q CA 0.195 55.651 55.803 -0.580 0.000 0.952 165 Q CB 0.500 28.924 28.738 -0.524 0.000 1.166 165 Q HN 0.322 nan 8.270 nan 0.000 0.381 166 D N 2.026 122.254 120.400 -0.287 0.000 2.458 166 D HA -0.062 4.578 4.640 -0.000 0.000 0.243 166 D C 0.646 176.877 176.300 -0.115 0.000 1.146 166 D CA 0.540 54.448 54.000 -0.154 0.000 0.877 166 D CB 0.981 41.702 40.800 -0.132 0.000 1.176 166 D HN 0.742 nan 8.370 nan 0.000 0.461 167 S N 3.710 119.365 115.700 -0.074 0.000 2.399 167 S HA -0.171 4.299 4.470 -0.000 0.000 0.231 167 S C 1.534 176.105 174.600 -0.048 0.000 1.022 167 S CA 0.850 59.019 58.200 -0.052 0.000 0.983 167 S CB 0.184 63.364 63.200 -0.033 0.000 0.803 167 S HN 0.436 nan 8.310 nan 0.000 0.480 168 K N 1.105 121.475 120.400 -0.051 0.000 2.287 168 K HA 0.111 4.431 4.320 -0.000 0.000 0.199 168 K C 1.247 177.818 176.600 -0.049 0.000 1.061 168 K CA 1.040 57.301 56.287 -0.043 0.000 0.976 168 K CB 0.193 32.672 32.500 -0.034 0.000 0.898 168 K HN 0.552 nan 8.250 nan 0.000 0.492 169 D N -1.838 118.526 120.400 -0.060 0.000 2.433 169 D HA 0.115 4.755 4.640 -0.000 0.000 0.211 169 D C -0.175 176.072 176.300 -0.088 0.000 1.114 169 D CA 0.040 54.002 54.000 -0.062 0.000 0.837 169 D CB 0.542 41.316 40.800 -0.043 0.000 0.984 169 D HN -0.111 nan 8.370 nan 0.000 0.505 170 S N -0.852 114.779 115.700 -0.113 0.000 3.382 170 S HA -0.181 4.289 4.470 -0.000 0.000 0.293 170 S C 0.606 175.115 174.600 -0.152 0.000 1.262 170 S CA 1.071 59.182 58.200 -0.148 0.000 0.969 170 S CB -2.494 60.624 63.200 -0.137 0.000 1.136 170 S HN 0.856 nan 8.310 nan 0.000 0.635 171 T N -1.150 113.322 114.554 -0.137 0.000 2.862 171 T HA 0.711 5.061 4.350 -0.000 0.000 0.276 171 T C -0.204 174.297 174.700 -0.332 0.000 0.974 171 T CA -0.502 61.557 62.100 -0.070 0.000 0.966 171 T CB 0.835 69.695 68.868 -0.013 0.000 1.072 171 T HN 0.203 nan 8.240 nan 0.000 0.538 172 Y N -0.794 119.309 120.300 -0.329 0.000 2.509 172 Y HA 0.633 5.183 4.550 -0.000 0.000 0.341 172 Y C 0.519 175.997 175.900 -0.703 0.000 1.038 172 Y CA -0.845 56.950 58.100 -0.507 0.000 1.089 172 Y CB 2.623 40.703 38.460 -0.633 0.000 1.241 172 Y HN 0.757 nan 8.280 nan 0.000 0.468 173 S N 2.786 118.413 115.700 -0.122 0.000 2.632 173 S HA 0.749 5.219 4.470 -0.000 0.000 0.289 173 S C -1.299 173.485 174.600 0.307 0.000 1.115 173 S CA -0.924 57.340 58.200 0.107 0.000 0.889 173 S CB 2.090 65.348 63.200 0.096 0.000 1.116 173 S HN 0.664 nan 8.310 nan 0.000 0.486 174 M N 1.650 121.471 119.600 0.368 0.000 2.465 174 M HA 0.544 5.024 4.480 -0.000 0.000 0.284 174 M C -1.903 174.478 176.300 0.134 0.000 1.212 174 M CA -0.294 55.099 55.300 0.155 0.000 0.910 174 M CB 2.075 34.766 32.600 0.152 0.000 1.725 174 M HN 0.624 nan 8.290 nan 0.000 0.477 175 S N 1.968 117.661 115.700 -0.012 0.000 2.519 175 S HA 0.668 5.138 4.470 -0.000 0.000 0.309 175 S C -1.457 173.080 174.600 -0.105 0.000 1.100 175 S CA -0.401 57.820 58.200 0.035 0.000 1.059 175 S CB 1.672 64.956 63.200 0.140 0.000 1.008 175 S HN 0.697 nan 8.310 nan 0.000 0.478 176 S N 3.445 119.126 115.700 -0.030 0.000 2.552 176 S HA 0.670 5.140 4.470 -0.000 0.000 0.314 176 S C -0.942 173.777 174.600 0.199 0.000 1.099 176 S CA -0.368 57.892 58.200 0.098 0.000 1.070 176 S CB 1.018 64.358 63.200 0.233 0.000 0.998 176 S HN 0.728 nan 8.310 nan 0.000 0.474 177 T N 5.272 119.843 114.554 0.027 0.000 2.786 177 T HA 0.404 4.754 4.350 -0.000 0.000 0.283 177 T C -0.815 173.667 174.700 -0.364 0.000 0.992 177 T CA -0.410 61.610 62.100 -0.132 0.000 0.954 177 T CB 1.015 69.800 68.868 -0.139 0.000 0.934 177 T HN 0.550 nan 8.240 nan 0.000 0.440 178 L N 4.718 125.469 121.223 -0.786 0.000 2.260 178 L HA 0.515 4.855 4.340 -0.000 0.000 0.289 178 L C -0.129 176.459 176.870 -0.469 0.000 1.057 178 L CA 0.224 54.534 54.840 -0.883 0.000 0.811 178 L CB 0.430 41.568 42.059 -1.535 0.000 1.184 178 L HN 0.597 nan 8.230 nan 0.000 0.429 179 T N 6.162 120.537 114.554 -0.298 0.000 2.794 179 T HA 0.775 5.125 4.350 -0.000 0.000 0.280 179 T C -0.598 174.026 174.700 -0.126 0.000 0.987 179 T CA -0.470 61.515 62.100 -0.191 0.000 0.993 179 T CB 1.214 69.998 68.868 -0.139 0.000 0.939 179 T HN 0.383 nan 8.240 nan 0.000 0.449 180 L N 0.856 122.027 121.223 -0.087 0.000 2.403 180 L HA 0.680 5.020 4.340 -0.000 0.000 0.253 180 L C 0.534 177.404 176.870 -0.001 0.000 1.045 180 L CA -1.236 53.598 54.840 -0.009 0.000 0.845 180 L CB 0.657 42.763 42.059 0.077 0.000 1.447 180 L HN 0.710 nan 8.230 nan 0.000 0.411 181 T N -3.123 111.452 114.554 0.036 0.000 2.918 181 T HA 0.195 4.545 4.350 -0.000 0.000 0.302 181 T C 0.933 175.681 174.700 0.080 0.000 1.045 181 T CA -0.359 61.763 62.100 0.038 0.000 1.114 181 T CB 0.903 69.796 68.868 0.041 0.000 0.965 181 T HN 0.767 nan 8.240 nan 0.000 0.540 182 K N 0.953 121.387 120.400 0.057 0.000 2.127 182 K HA -0.266 4.054 4.320 -0.000 0.000 0.208 182 K C 1.860 178.549 176.600 0.147 0.000 1.047 182 K CA 1.982 58.331 56.287 0.103 0.000 0.927 182 K CB -0.266 32.267 32.500 0.056 0.000 0.716 182 K HN 0.824 nan 8.250 nan 0.000 0.450 183 D N 0.533 120.989 120.400 0.094 0.000 2.092 183 D HA -0.226 4.414 4.640 -0.000 0.000 0.193 183 D C 1.782 178.137 176.300 0.092 0.000 0.994 183 D CA 1.403 55.448 54.000 0.075 0.000 0.828 183 D CB 0.071 40.901 40.800 0.049 0.000 0.963 183 D HN 0.401 nan 8.370 nan 0.000 0.450 184 E N -1.135 119.139 120.200 0.123 0.000 2.106 184 E HA -0.207 4.143 4.350 -0.000 0.000 0.192 184 E C 2.157 178.911 176.600 0.258 0.000 0.984 184 E CA 0.466 56.969 56.400 0.170 0.000 0.806 184 E CB -0.232 29.575 29.700 0.178 0.000 0.750 184 E HN 0.346 nan 8.360 nan 0.000 0.458 185 Y N 1.620 122.007 120.300 0.146 0.000 2.224 185 Y HA -0.141 4.409 4.550 -0.000 0.000 0.289 185 Y C 1.517 177.542 175.900 0.208 0.000 1.146 185 Y CA 1.825 60.039 58.100 0.190 0.000 1.182 185 Y CB 0.128 38.614 38.460 0.044 0.000 0.983 185 Y HN 0.035 nan 8.280 nan 0.000 0.524 186 E N -0.359 119.878 120.200 0.062 0.000 2.502 186 E HA -0.025 4.325 4.350 -0.000 0.000 0.194 186 E C 1.574 178.126 176.600 -0.080 0.000 1.062 186 E CA 0.025 56.404 56.400 -0.034 0.000 0.867 186 E CB 0.061 29.794 29.700 0.054 0.000 0.888 186 E HN 0.485 nan 8.360 nan 0.000 0.510 187 R N 0.143 120.579 120.500 -0.107 0.000 2.334 187 R HA 0.118 4.458 4.340 -0.000 0.000 0.216 187 R C 0.178 176.112 176.300 -0.610 0.000 0.905 187 R CA 0.287 56.208 56.100 -0.298 0.000 1.064 187 R CB 0.396 30.511 30.300 -0.308 0.000 1.046 187 R HN 0.103 nan 8.270 nan 0.000 0.508 188 H N -1.409 117.619 119.070 -0.070 0.000 2.928 188 H HA 0.282 4.838 4.556 -0.000 0.000 0.371 188 H C 0.051 175.284 175.328 -0.158 0.000 1.186 188 H CA -0.791 55.172 56.048 -0.142 0.000 1.134 188 H CB 1.833 31.464 29.762 -0.218 0.000 1.824 188 H HN -0.123 nan 8.280 nan 0.000 0.554 189 N N 0.063 118.714 118.700 -0.081 0.000 2.513 189 N HA -0.061 4.679 4.740 -0.000 0.000 0.196 189 N C 0.577 176.015 175.510 -0.121 0.000 1.041 189 N CA 0.427 53.442 53.050 -0.059 0.000 0.916 189 N CB 0.285 38.746 38.487 -0.042 0.000 1.172 189 N HN 0.433 nan 8.380 nan 0.000 0.444 190 S N 0.128 115.643 115.700 -0.308 0.000 2.462 190 S HA 0.512 4.982 4.470 -0.000 0.000 0.294 190 S C -1.346 172.862 174.600 -0.653 0.000 1.144 190 S CA -0.552 57.445 58.200 -0.339 0.000 1.088 190 S CB 0.363 63.436 63.200 -0.211 0.000 1.009 190 S HN 0.142 nan 8.310 nan 0.000 0.484 191 Y N 1.670 121.671 120.300 -0.498 0.000 2.391 191 Y HA 0.491 5.041 4.550 -0.000 0.000 0.341 191 Y C 0.252 175.973 175.900 -0.299 0.000 0.965 191 Y CA -0.675 57.189 58.100 -0.395 0.000 1.067 191 Y CB 2.705 40.836 38.460 -0.548 0.000 1.199 191 Y HN 0.635 nan 8.280 nan 0.000 0.450 192 T N 2.356 116.935 114.554 0.042 0.000 2.879 192 T HA 0.246 4.596 4.350 -0.000 0.000 0.290 192 T C -1.340 173.255 174.700 -0.176 0.000 0.993 192 T CA -0.533 61.534 62.100 -0.056 0.000 0.975 192 T CB 0.957 69.772 68.868 -0.089 0.000 0.981 192 T HN 0.744 nan 8.240 nan 0.000 0.439 193 c N 5.487 123.860 118.600 -0.380 0.000 2.239 193 c HA 0.642 5.212 4.570 -0.000 0.000 0.325 193 c C 0.185 174.022 174.090 -0.421 0.000 1.231 193 c CA -0.496 55.378 56.329 -0.758 0.000 1.652 193 c CB -1.359 40.684 42.510 -0.779 0.000 2.284 193 c HN 1.002 nan 8.230 nan 0.000 0.499 194 E N 5.040 125.013 120.200 -0.377 0.000 2.210 194 E HA 0.716 5.066 4.350 -0.000 0.000 0.266 194 E C -1.063 175.411 176.600 -0.210 0.000 0.883 194 E CA -0.592 55.670 56.400 -0.230 0.000 0.761 194 E CB 1.796 31.406 29.700 -0.150 0.000 1.156 194 E HN 0.749 nan 8.360 nan 0.000 0.412 195 A N 3.141 125.862 122.820 -0.166 0.000 2.318 195 A HA 0.531 4.851 4.320 -0.000 0.000 0.324 195 A C -0.500 177.030 177.584 -0.090 0.000 1.170 195 A CA -0.720 51.229 52.037 -0.146 0.000 0.810 195 A CB 1.510 20.404 19.000 -0.176 0.000 1.198 195 A HN 0.619 nan 8.150 nan 0.000 0.484 196 T N 3.106 117.621 114.554 -0.066 0.000 2.749 196 T HA 0.548 4.898 4.350 -0.000 0.000 0.287 196 T C -0.541 174.172 174.700 0.022 0.000 0.970 196 T CA -0.028 62.057 62.100 -0.025 0.000 0.980 196 T CB 0.226 69.078 68.868 -0.027 0.000 0.924 196 T HN 0.702 nan 8.240 nan 0.000 0.456 197 H N 1.925 120.944 119.070 -0.086 0.000 3.012 197 H HA 0.222 4.778 4.556 -0.000 0.000 0.367 197 H C 0.721 176.031 175.328 -0.030 0.000 1.211 197 H CA -0.753 55.249 56.048 -0.076 0.000 1.139 197 H CB 1.884 31.578 29.762 -0.114 0.000 1.838 197 H HN 0.647 nan 8.280 nan 0.000 0.550 198 K N 0.455 120.574 120.400 -0.469 0.000 2.211 198 K HA -0.108 4.212 4.320 -0.000 0.000 0.204 198 K C 1.145 177.691 176.600 -0.091 0.000 1.047 198 K CA 2.058 58.196 56.287 -0.249 0.000 0.935 198 K CB -0.267 32.070 32.500 -0.271 0.000 0.728 198 K HN 0.484 nan 8.250 nan 0.000 0.452 199 T N -2.034 112.526 114.554 0.009 0.000 3.077 199 T HA -0.021 4.329 4.350 -0.000 0.000 0.269 199 T C 0.679 175.430 174.700 0.085 0.000 1.146 199 T CA 0.324 62.499 62.100 0.125 0.000 1.091 199 T CB -0.010 69.025 68.868 0.279 0.000 0.892 199 T HN 0.130 nan 8.240 nan 0.000 0.533 200 S N 0.043 115.778 115.700 0.057 0.000 2.575 200 S HA 0.452 4.922 4.470 -0.000 0.000 0.278 200 S C 1.042 175.649 174.600 0.012 0.000 1.139 200 S CA -0.488 57.733 58.200 0.036 0.000 0.954 200 S CB 1.861 65.085 63.200 0.041 0.000 1.054 200 S HN 0.437 nan 8.310 nan 0.000 0.483 201 T N 0.881 115.439 114.554 0.006 0.000 2.851 201 T HA 0.035 4.384 4.350 -0.000 0.000 0.262 201 T C 0.839 175.535 174.700 -0.007 0.000 1.043 201 T CA 0.481 62.579 62.100 -0.003 0.000 1.140 201 T CB -0.381 68.486 68.868 -0.003 0.000 0.872 201 T HN 0.561 nan 8.240 nan 0.000 0.446 202 S N 3.239 118.936 115.700 -0.005 0.000 2.545 202 S HA 0.464 4.934 4.470 -0.000 0.000 0.275 202 S C -2.680 171.912 174.600 -0.014 0.000 1.299 202 S CA -1.473 56.721 58.200 -0.011 0.000 1.048 202 S CB 0.568 63.763 63.200 -0.010 0.000 0.938 202 S HN 0.182 nan 8.310 nan 0.000 0.496 203 P HA 0.147 nan 4.420 nan 0.000 0.269 203 P C -0.406 176.870 177.300 -0.039 0.000 1.209 203 P CA -0.299 62.781 63.100 -0.034 0.000 0.776 203 P CB 0.281 31.953 31.700 -0.047 0.000 0.876 204 I N 2.804 123.345 120.570 -0.048 0.000 2.471 204 I HA 0.081 4.251 4.170 -0.000 0.000 0.286 204 I C 0.095 176.164 176.117 -0.080 0.000 1.079 204 I CA -0.004 61.264 61.300 -0.054 0.000 1.398 204 I CB 0.272 38.238 38.000 -0.057 0.000 1.403 204 I HN 0.033 nan 8.210 nan 0.000 0.530 205 V N 7.660 127.532 119.914 -0.070 0.000 2.444 205 V HA 0.385 4.505 4.120 -0.000 0.000 0.294 205 V C 0.100 176.149 176.094 -0.075 0.000 1.022 205 V CA -0.885 61.364 62.300 -0.085 0.000 0.850 205 V CB 1.848 33.630 31.823 -0.069 0.000 0.992 205 V HN 0.590 nan 8.190 nan 0.000 0.426 206 K N 3.360 123.701 120.400 -0.098 0.000 2.292 206 K HA 0.811 5.131 4.320 -0.000 0.000 0.257 206 K C -0.497 176.076 176.600 -0.045 0.000 0.940 206 K CA -0.309 55.940 56.287 -0.064 0.000 0.811 206 K CB 2.383 34.840 32.500 -0.072 0.000 1.120 206 K HN 0.860 nan 8.250 nan 0.000 0.428 207 S N 1.262 116.969 115.700 0.011 0.000 2.671 207 S HA 0.812 5.282 4.470 -0.000 0.000 0.277 207 S C -0.870 173.823 174.600 0.154 0.000 1.165 207 S CA -1.007 57.206 58.200 0.021 0.000 0.822 207 S CB 1.212 64.378 63.200 -0.056 0.000 1.150 207 S HN 0.553 nan 8.310 nan 0.000 0.479 208 F N -0.964 119.046 119.950 0.099 0.000 2.686 208 F HA 0.775 5.302 4.527 -0.000 0.000 0.311 208 F C -1.240 174.644 175.800 0.140 0.000 1.128 208 F CA -0.991 57.069 58.000 0.100 0.000 0.946 208 F CB 1.434 40.495 39.000 0.101 0.000 1.336 208 F HN 0.737 nan 8.300 nan 0.000 0.457 209 N N 0.848 119.724 118.700 0.294 0.000 2.399 209 N HA 0.383 5.122 4.740 -0.000 0.000 0.284 209 N C 0.379 176.068 175.510 0.299 0.000 1.025 209 N CA -0.805 52.354 53.050 0.181 0.000 0.885 209 N CB 1.622 40.159 38.487 0.084 0.000 1.339 209 N HN 0.683 nan 8.380 nan 0.000 0.487 210 R N 1.487 122.170 120.500 0.304 0.000 2.159 210 R HA -0.185 4.155 4.340 -0.000 0.000 0.237 210 R C 1.776 178.160 176.300 0.140 0.000 1.131 210 R CA 0.995 57.248 56.100 0.255 0.000 0.982 210 R CB -0.323 30.076 30.300 0.164 0.000 0.868 210 R HN 0.682 nan 8.270 nan 0.000 0.453 211 N N 1.824 120.583 118.700 0.098 0.000 2.104 211 N HA -0.222 4.518 4.740 -0.000 0.000 0.190 211 N C 0.668 176.219 175.510 0.069 0.000 1.024 211 N CA 1.538 54.626 53.050 0.063 0.000 0.853 211 N CB 0.013 38.523 38.487 0.040 0.000 1.008 211 N HN 0.369 nan 8.380 nan 0.000 0.424 212 E N -0.310 119.943 120.200 0.089 0.000 2.476 212 E HA 0.106 4.456 4.350 -0.000 0.000 0.191 212 E C 0.310 176.959 176.600 0.081 0.000 1.064 212 E CA -0.469 55.978 56.400 0.078 0.000 0.866 212 E CB 0.323 30.072 29.700 0.081 0.000 0.952 212 E HN 0.311 nan 8.360 nan 0.000 0.492 213 C N 0.000 119.357 119.300 0.095 0.000 2.653 213 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 213 C CA 0.000 59.064 59.018 0.077 0.000 1.963 213 C CB 0.000 27.799 27.740 0.099 0.000 2.134 213 C HN 0.000 nan 8.230 nan 0.000 0.568