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 1ya7_1_N DATA FIRST_RESID 1 DATA SEQUENCE TTTVGITLKD AVIMATERRV TMENFIMHKN GKKLFQIDTY TGMTIAGLVG DATA SEQUENCE DAQVLVRYMK AELELYRLQR RVNMPIEAVA TLLSNMLNQV KYMPYMVQLL DATA SEQUENCE VGGIDTAPHV FSIDAAGGSV EDIYASTGSG SPFVYGVLES QYSEKMTVDE DATA SEQUENCE GVDLVIRAIS AAKQRDSASG GMIDVAVITR KDGYVQLPTD QIESRIRKLG DATA SEQUENCE LIL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.744 174.700 0.073 0.000 1.109 1 T CA 0.000 62.139 62.100 0.065 0.000 1.349 1 T CB 0.000 68.906 68.868 0.064 0.000 0.612 2 T N 2.340 116.929 114.554 0.059 0.000 2.937 2 T HA 0.748 5.098 4.350 -0.000 0.000 0.297 2 T C -0.294 174.427 174.700 0.034 0.000 0.991 2 T CA -0.783 61.351 62.100 0.056 0.000 0.990 2 T CB 1.613 70.517 68.868 0.059 0.000 0.991 2 T HN 0.875 nan 8.240 nan 0.000 0.440 3 T N -0.267 114.304 114.554 0.029 0.000 2.916 3 T HA 0.870 5.219 4.350 -0.000 0.000 0.292 3 T C -1.094 173.601 174.700 -0.008 0.000 1.055 3 T CA -0.858 61.252 62.100 0.017 0.000 1.009 3 T CB 2.034 70.925 68.868 0.038 0.000 1.118 3 T HN 0.552 nan 8.240 nan 0.000 0.497 4 V N 0.433 120.338 119.914 -0.015 0.000 3.012 4 V HA 0.884 5.004 4.120 -0.000 0.000 0.307 4 V C -0.433 175.653 176.094 -0.013 0.000 1.166 4 V CA 0.055 62.327 62.300 -0.046 0.000 0.974 4 V CB 1.945 33.716 31.823 -0.087 0.000 1.040 4 V HN 1.506 nan 8.190 nan 0.000 0.428 5 G N 5.671 114.469 108.800 -0.003 0.000 2.617 5 G HA2 0.732 4.692 3.960 -0.000 0.000 0.306 5 G HA3 0.732 4.692 3.960 -0.000 0.000 0.306 5 G C -1.151 173.766 174.900 0.028 0.000 1.360 5 G CA -0.507 44.608 45.100 0.026 0.000 0.983 5 G HN 1.332 nan 8.290 nan 0.000 0.496 6 I N -0.119 120.474 120.570 0.039 0.000 2.689 6 I HA 0.798 4.968 4.170 -0.000 0.000 0.299 6 I C -0.026 176.148 176.117 0.095 0.000 1.059 6 I CA -0.901 60.441 61.300 0.071 0.000 1.055 6 I CB 2.642 40.701 38.000 0.098 0.000 1.243 6 I HN 0.494 nan 8.210 nan 0.000 0.425 7 T N 4.066 118.686 114.554 0.109 0.000 2.882 7 T HA 0.706 5.056 4.350 -0.000 0.000 0.287 7 T C -0.231 174.573 174.700 0.174 0.000 0.992 7 T CA -0.607 61.553 62.100 0.101 0.000 1.076 7 T CB 1.719 70.611 68.868 0.040 0.000 0.961 7 T HN 0.624 nan 8.240 nan 0.000 0.490 8 L N 1.310 122.592 121.223 0.099 0.000 2.211 8 L HA 0.545 4.885 4.340 -0.000 0.000 0.259 8 L C 1.956 178.842 176.870 0.027 0.000 1.031 8 L CA -1.338 53.545 54.840 0.071 0.000 0.877 8 L CB 1.192 43.275 42.059 0.039 0.000 1.457 8 L HN 0.721 nan 8.230 nan 0.000 0.466 9 K N -0.059 120.344 120.400 0.005 0.000 2.034 9 K HA -0.170 4.150 4.320 -0.000 0.000 0.214 9 K C 0.121 176.710 176.600 -0.019 0.000 1.051 9 K CA 2.106 58.387 56.287 -0.009 0.000 0.931 9 K CB 0.130 32.621 32.500 -0.014 0.000 0.715 9 K HN 0.532 nan 8.250 nan 0.000 0.446 10 D N -0.696 119.695 120.400 -0.015 0.000 2.837 10 D HA 0.277 4.917 4.640 -0.000 0.000 0.340 10 D C -1.322 174.974 176.300 -0.007 0.000 1.451 10 D CA 0.063 54.051 54.000 -0.020 0.000 0.798 10 D CB 1.327 42.117 40.800 -0.017 0.000 1.169 10 D HN 0.280 nan 8.370 nan 0.000 0.449 11 A N -0.047 122.773 122.820 0.001 0.000 2.594 11 A HA 0.664 4.984 4.320 -0.000 0.000 0.295 11 A C -1.185 176.416 177.584 0.027 0.000 1.071 11 A CA -0.551 51.495 52.037 0.016 0.000 0.685 11 A CB 1.817 20.824 19.000 0.012 0.000 1.285 11 A HN -0.050 nan 8.150 nan 0.000 0.405 12 V N 1.899 121.835 119.914 0.037 0.000 2.604 12 V HA 0.560 4.680 4.120 -0.000 0.000 0.305 12 V C -0.600 175.508 176.094 0.024 0.000 1.043 12 V CA -0.258 62.070 62.300 0.048 0.000 0.888 12 V CB 1.588 33.459 31.823 0.080 0.000 0.995 12 V HN 0.716 nan 8.190 nan 0.000 0.429 13 I N 5.118 125.702 120.570 0.023 0.000 2.465 13 I HA 0.573 4.743 4.170 -0.000 0.000 0.291 13 I C -0.446 175.671 176.117 0.000 0.000 1.014 13 I CA -0.324 60.972 61.300 -0.006 0.000 1.093 13 I CB 1.835 39.833 38.000 -0.003 0.000 1.267 13 I HN 0.415 nan 8.210 nan 0.000 0.431 14 M N 5.489 125.077 119.600 -0.019 0.000 2.393 14 M HA 0.791 5.271 4.480 -0.000 0.000 0.299 14 M C -0.894 175.395 176.300 -0.018 0.000 1.103 14 M CA -0.523 54.779 55.300 0.003 0.000 0.910 14 M CB 2.549 35.176 32.600 0.045 0.000 1.659 14 M HN 0.668 nan 8.290 nan 0.000 0.445 15 A N 1.483 124.297 122.820 -0.011 0.000 2.572 15 A HA 0.973 5.292 4.320 -0.000 0.000 0.295 15 A C -0.676 176.901 177.584 -0.012 0.000 1.072 15 A CA -0.597 51.428 52.037 -0.021 0.000 0.691 15 A CB 1.921 20.903 19.000 -0.029 0.000 1.291 15 A HN 0.823 nan 8.150 nan 0.000 0.404 16 T N -1.396 113.148 114.554 -0.017 0.000 2.841 16 T HA 0.747 5.097 4.350 -0.000 0.000 0.296 16 T C -0.265 174.427 174.700 -0.012 0.000 1.166 16 T CA -0.317 61.778 62.100 -0.009 0.000 1.007 16 T CB 1.516 70.378 68.868 -0.010 0.000 1.253 16 T HN 0.952 nan 8.240 nan 0.000 0.511 17 E N 0.896 121.095 120.200 -0.001 0.000 3.029 17 E HA 0.637 4.987 4.350 -0.000 0.000 0.249 17 E C 0.379 176.980 176.600 0.001 0.000 1.089 17 E CA -0.956 55.443 56.400 -0.001 0.000 1.089 17 E CB 0.624 30.327 29.700 0.006 0.000 1.428 17 E HN 0.647 nan 8.360 nan 0.000 0.555 18 R N -1.398 119.107 120.500 0.009 0.000 2.519 18 R HA 0.250 4.590 4.340 -0.000 0.000 0.375 18 R C -0.092 176.230 176.300 0.036 0.000 0.926 18 R CA -0.381 55.726 56.100 0.012 0.000 1.166 18 R CB 0.667 30.968 30.300 0.002 0.000 1.626 18 R HN 0.314 nan 8.270 nan 0.000 0.529 19 R N 1.547 122.071 120.500 0.040 0.000 2.389 19 R HA 0.264 4.604 4.340 -0.000 0.000 0.295 19 R C -0.811 175.530 176.300 0.067 0.000 1.075 19 R CA 0.069 56.202 56.100 0.055 0.000 1.005 19 R CB 0.889 31.216 30.300 0.046 0.000 0.987 19 R HN -0.183 nan 8.270 nan 0.000 0.452 20 V N 4.617 124.584 119.914 0.088 0.000 2.407 20 V HA 0.303 4.423 4.120 -0.000 0.000 0.291 20 V C -0.155 175.976 176.094 0.062 0.000 1.018 20 V CA -0.701 61.657 62.300 0.095 0.000 0.842 20 V CB 1.607 33.529 31.823 0.165 0.000 0.996 20 V HN 1.007 nan 8.190 nan 0.000 0.426 21 T N 2.357 116.940 114.554 0.048 0.000 2.932 21 T HA 0.845 5.195 4.350 -0.000 0.000 0.289 21 T C -0.631 174.076 174.700 0.012 0.000 1.039 21 T CA -0.923 61.198 62.100 0.034 0.000 1.024 21 T CB 1.970 70.875 68.868 0.061 0.000 1.090 21 T HN 0.284 nan 8.240 nan 0.000 0.496 22 M N 2.309 121.905 119.600 -0.006 0.000 2.044 22 M HA 0.530 5.010 4.480 -0.000 0.000 0.333 22 M C 0.341 176.685 176.300 0.074 0.000 1.004 22 M CA -0.194 55.110 55.300 0.008 0.000 0.954 22 M CB 0.425 32.994 32.600 -0.052 0.000 1.468 22 M HN 1.079 nan 8.290 nan 0.000 0.414 23 E N 1.809 122.049 120.200 0.065 0.000 3.213 23 E HA -0.307 4.043 4.350 -0.000 0.000 0.374 23 E C 0.071 176.724 176.600 0.089 0.000 1.500 23 E CA 2.062 58.507 56.400 0.074 0.000 1.497 23 E CB -0.630 29.117 29.700 0.079 0.000 1.692 23 E HN 0.812 nan 8.360 nan 0.000 0.494 24 N N -0.049 118.711 118.700 0.100 0.000 2.235 24 N HA 0.058 4.798 4.740 -0.000 0.000 0.209 24 N C -0.510 175.088 175.510 0.146 0.000 1.122 24 N CA 0.018 53.123 53.050 0.092 0.000 0.845 24 N CB 0.127 38.644 38.487 0.050 0.000 1.004 24 N HN 0.077 nan 8.380 nan 0.000 0.499 25 F N 2.353 122.298 119.950 -0.008 0.000 2.404 25 F HA 0.358 4.885 4.527 -0.000 0.000 0.359 25 F C 0.295 176.077 175.800 -0.030 0.000 1.134 25 F CA -1.613 56.374 58.000 -0.021 0.000 1.160 25 F CB -0.213 38.773 39.000 -0.024 0.000 1.186 25 F HN -0.117 nan 8.300 nan 0.000 0.526 26 I N 8.110 128.910 120.570 0.383 0.000 2.573 26 I HA -0.107 4.063 4.170 -0.000 0.000 0.295 26 I C 1.535 177.726 176.117 0.123 0.000 1.141 26 I CA 0.112 61.525 61.300 0.189 0.000 1.364 26 I CB 0.276 38.349 38.000 0.121 0.000 1.447 26 I HN 0.614 nan 8.210 nan 0.000 0.571 27 M N 4.388 123.889 119.600 -0.165 0.000 2.193 27 M HA 0.004 4.484 4.480 -0.000 0.000 0.265 27 M C 0.624 176.539 176.300 -0.641 0.000 1.071 27 M CA 1.532 56.511 55.300 -0.535 0.000 1.140 27 M CB -0.252 31.898 32.600 -0.750 0.000 1.369 27 M HN 0.493 nan 8.290 nan 0.000 0.423 28 H N -0.325 118.738 119.070 -0.012 0.000 2.679 28 H HA 0.296 4.852 4.556 -0.000 0.000 0.360 28 H C 0.086 175.424 175.328 0.017 0.000 1.105 28 H CA -0.327 55.722 56.048 0.003 0.000 1.196 28 H CB 1.432 31.189 29.762 -0.008 0.000 1.636 28 H HN 0.033 nan 8.280 nan 0.000 0.531 29 K N 0.909 121.383 120.400 0.124 0.000 2.356 29 K HA 0.111 4.431 4.320 -0.000 0.000 0.195 29 K C 0.416 177.054 176.600 0.063 0.000 1.037 29 K CA 0.366 56.699 56.287 0.076 0.000 1.014 29 K CB 0.684 33.216 32.500 0.054 0.000 0.815 29 K HN 0.395 nan 8.250 nan 0.000 0.507 30 N N 1.323 120.066 118.700 0.073 0.000 2.644 30 N HA 0.105 4.845 4.740 -0.000 0.000 0.313 30 N C -0.506 175.014 175.510 0.017 0.000 1.863 30 N CA -0.249 52.822 53.050 0.034 0.000 0.918 30 N CB 1.309 39.809 38.487 0.022 0.000 1.320 30 N HN 0.095 nan 8.380 nan 0.000 0.490 31 G N 0.689 109.506 108.800 0.028 0.000 2.634 31 G HA2 0.104 4.064 3.960 -0.000 0.000 0.255 31 G HA3 0.104 4.064 3.960 -0.000 0.000 0.255 31 G C -0.236 174.652 174.900 -0.021 0.000 1.205 31 G CA -0.120 44.981 45.100 0.001 0.000 0.884 31 G HN 0.186 nan 8.290 nan 0.000 0.549 32 K N -0.302 120.081 120.400 -0.028 0.000 2.244 32 K HA 0.445 4.765 4.320 -0.000 0.000 0.260 32 K C 0.052 176.569 176.600 -0.138 0.000 0.951 32 K CA -0.658 55.540 56.287 -0.147 0.000 0.826 32 K CB 0.978 33.342 32.500 -0.227 0.000 1.108 32 K HN 0.409 nan 8.250 nan 0.000 0.433 33 K N 3.306 123.573 120.400 -0.223 0.000 2.517 33 K HA 0.154 4.474 4.320 -0.000 0.000 0.210 33 K C -0.836 175.712 176.600 -0.087 0.000 1.166 33 K CA -0.325 55.947 56.287 -0.025 0.000 1.030 33 K CB 0.703 33.221 32.500 0.030 0.000 0.974 33 K HN 0.303 nan 8.250 nan 0.000 0.585 34 L N 0.882 121.848 121.223 -0.428 0.000 2.376 34 L HA 0.553 4.893 4.340 -0.000 0.000 0.275 34 L C -1.703 174.870 176.870 -0.494 0.000 0.987 34 L CA -0.496 54.200 54.840 -0.239 0.000 0.828 34 L CB 0.768 42.770 42.059 -0.096 0.000 1.249 34 L HN -0.126 nan 8.230 nan 0.000 0.409 35 F N 2.530 122.515 119.950 0.059 0.000 2.565 35 F HA 0.485 5.012 4.527 -0.000 0.000 0.313 35 F C -0.011 175.714 175.800 -0.126 0.000 1.091 35 F CA -0.539 57.450 58.000 -0.019 0.000 0.915 35 F CB 1.939 40.912 39.000 -0.044 0.000 1.208 35 F HN 0.470 nan 8.300 nan 0.000 0.453 36 Q N 3.558 123.222 119.800 -0.228 0.000 2.286 36 Q HA 0.398 4.738 4.340 -0.000 0.000 0.257 36 Q C 0.319 176.181 176.000 -0.229 0.000 0.941 36 Q CA -0.059 55.361 55.803 -0.637 0.000 0.912 36 Q CB 0.891 28.973 28.738 -1.093 0.000 1.192 36 Q HN 0.875 nan 8.270 nan 0.000 0.410 37 I N -0.656 119.815 120.570 -0.164 0.000 4.327 37 I HA 0.534 4.704 4.170 -0.000 0.000 0.331 37 I C -0.250 175.819 176.117 -0.080 0.000 1.348 37 I CA -0.317 60.931 61.300 -0.086 0.000 1.152 37 I CB 0.808 38.779 38.000 -0.048 0.000 1.151 37 I HN 0.370 nan 8.210 nan 0.000 0.410 38 D N -0.082 120.259 120.400 -0.098 0.000 2.692 38 D HA 0.228 4.868 4.640 -0.000 0.000 0.290 38 D C 0.692 176.931 176.300 -0.101 0.000 1.281 38 D CA -0.013 53.950 54.000 -0.062 0.000 0.804 38 D CB 1.878 42.675 40.800 -0.004 0.000 1.331 38 D HN -0.118 nan 8.370 nan 0.000 0.432 39 T N 0.002 114.488 114.554 -0.113 0.000 2.624 39 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 39 T C 0.925 175.360 174.700 -0.442 0.000 1.041 39 T CA 1.683 63.589 62.100 -0.323 0.000 1.159 39 T CB -0.342 68.278 68.868 -0.415 0.000 0.863 39 T HN 0.408 nan 8.240 nan 0.000 0.434 40 Y N 1.103 121.455 120.300 0.086 0.000 2.713 40 Y HA 0.403 4.953 4.550 -0.000 0.000 0.269 40 Y C 0.124 176.113 175.900 0.149 0.000 1.106 40 Y CA -0.731 57.448 58.100 0.131 0.000 1.174 40 Y CB 0.247 38.770 38.460 0.105 0.000 1.186 40 Y HN 0.002 nan 8.280 nan 0.000 0.555 41 T N -0.162 114.515 114.554 0.205 0.000 2.921 41 T HA 0.689 5.039 4.350 -0.000 0.000 0.297 41 T C 0.221 175.005 174.700 0.141 0.000 1.013 41 T CA -0.809 61.395 62.100 0.173 0.000 0.990 41 T CB 1.810 70.734 68.868 0.092 0.000 1.023 41 T HN 0.379 nan 8.240 nan 0.000 0.447 42 G N 1.545 110.487 108.800 0.236 0.000 2.600 42 G HA2 0.803 4.763 3.960 -0.000 0.000 0.303 42 G HA3 0.803 4.763 3.960 -0.000 0.000 0.303 42 G C -1.399 173.610 174.900 0.181 0.000 1.253 42 G CA -0.839 44.414 45.100 0.255 0.000 0.974 42 G HN 0.731 nan 8.290 nan 0.000 0.483 43 M N 1.164 120.874 119.600 0.184 0.000 2.371 43 M HA 0.496 4.976 4.480 -0.000 0.000 0.287 43 M C -0.504 175.915 176.300 0.200 0.000 1.149 43 M CA -0.602 54.793 55.300 0.158 0.000 0.929 43 M CB 2.380 35.045 32.600 0.108 0.000 1.683 43 M HN 0.730 nan 8.290 nan 0.000 0.470 44 T N 2.538 117.184 114.554 0.154 0.000 2.925 44 T HA 0.796 5.146 4.350 -0.000 0.000 0.285 44 T C -0.343 174.439 174.700 0.138 0.000 1.021 44 T CA -0.824 61.365 62.100 0.148 0.000 1.042 44 T CB 1.247 70.173 68.868 0.097 0.000 1.037 44 T HN 0.696 nan 8.240 nan 0.000 0.481 45 I N -0.469 120.193 120.570 0.153 0.000 2.509 45 I HA 0.918 5.088 4.170 -0.000 0.000 0.293 45 I C -0.575 175.598 176.117 0.092 0.000 1.020 45 I CA -1.432 59.938 61.300 0.117 0.000 1.088 45 I CB 1.681 39.763 38.000 0.136 0.000 1.267 45 I HN 0.971 nan 8.210 nan 0.000 0.430 46 A N 3.807 126.670 122.820 0.071 0.000 2.556 46 A HA 1.017 5.337 4.320 -0.000 0.000 0.294 46 A C 0.076 177.695 177.584 0.058 0.000 1.091 46 A CA -0.134 51.943 52.037 0.065 0.000 0.704 46 A CB 1.127 20.166 19.000 0.065 0.000 1.300 46 A HN 2.042 nan 8.150 nan 0.000 0.406 47 G N -0.796 108.037 108.800 0.055 0.000 2.482 47 G HA2 0.263 4.223 3.960 -0.000 0.000 0.214 47 G HA3 0.263 4.223 3.960 -0.000 0.000 0.214 47 G C -0.499 174.429 174.900 0.047 0.000 1.271 47 G CA -0.158 44.973 45.100 0.050 0.000 0.944 47 G HN 1.966 nan 8.290 nan 0.000 0.568 48 L N 0.990 122.240 121.223 0.044 0.000 2.477 48 L HA 0.416 4.756 4.340 -0.000 0.000 0.272 48 L C 1.896 178.786 176.870 0.034 0.000 1.157 48 L CA 0.713 55.575 54.840 0.037 0.000 0.889 48 L CB 1.221 43.300 42.059 0.033 0.000 1.158 48 L HN 0.695 nan 8.230 nan 0.000 0.473 49 V N 5.168 125.099 119.914 0.029 0.000 2.295 49 V HA -0.205 3.915 4.120 -0.000 0.000 0.246 49 V C 2.141 178.237 176.094 0.002 0.000 1.049 49 V CA 2.185 64.499 62.300 0.023 0.000 1.024 49 V CB -1.321 30.518 31.823 0.027 0.000 0.648 49 V HN 1.057 nan 8.190 nan 0.000 0.447 50 G N -0.382 108.417 108.800 -0.001 0.000 2.440 50 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.218 50 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.218 50 G C 1.235 176.127 174.900 -0.014 0.000 1.154 50 G CA 1.087 46.177 45.100 -0.016 0.000 0.767 50 G HN 0.502 nan 8.290 nan 0.000 0.552 51 D N 1.068 121.485 120.400 0.028 0.000 2.084 51 D HA -0.053 4.587 4.640 -0.000 0.000 0.194 51 D C 2.859 179.170 176.300 0.018 0.000 0.990 51 D CA 1.410 55.480 54.000 0.115 0.000 0.826 51 D CB -0.615 40.297 40.800 0.186 0.000 0.971 51 D HN 0.291 nan 8.370 nan 0.000 0.453 52 A N 0.745 123.555 122.820 -0.017 0.000 1.933 52 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 52 A C 2.120 179.607 177.584 -0.163 0.000 1.175 52 A CA 1.533 53.524 52.037 -0.077 0.000 0.628 52 A CB -0.630 18.362 19.000 -0.014 0.000 0.814 52 A HN 0.247 nan 8.150 nan 0.000 0.444 53 Q N -0.576 119.137 119.800 -0.146 0.000 2.119 53 Q HA -0.099 4.241 4.340 -0.000 0.000 0.201 53 Q C 2.126 177.963 176.000 -0.272 0.000 0.972 53 Q CA 1.502 57.176 55.803 -0.216 0.000 0.847 53 Q CB -0.349 28.309 28.738 -0.134 0.000 0.903 53 Q HN 0.492 nan 8.270 nan 0.000 0.433 54 V N 1.269 121.020 119.914 -0.271 0.000 2.343 54 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 54 V C 2.178 177.882 176.094 -0.650 0.000 1.051 54 V CA 1.573 63.600 62.300 -0.456 0.000 1.036 54 V CB -0.481 31.091 31.823 -0.419 0.000 0.654 54 V HN 0.348 nan 8.190 nan 0.000 0.451 55 L N -0.657 120.258 121.223 -0.513 0.000 2.046 55 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 55 L C 2.478 179.185 176.870 -0.271 0.000 1.077 55 L CA 1.028 55.609 54.840 -0.432 0.000 0.747 55 L CB -0.694 41.111 42.059 -0.423 0.000 0.896 55 L HN 0.197 nan 8.230 nan 0.000 0.432 56 V N 0.008 119.731 119.914 -0.320 0.000 2.255 56 V HA -0.319 3.801 4.120 -0.000 0.000 0.247 56 V C 2.648 178.588 176.094 -0.257 0.000 1.051 56 V CA 1.878 63.960 62.300 -0.362 0.000 1.018 56 V CB -0.669 30.726 31.823 -0.713 0.000 0.641 56 V HN 0.425 nan 8.190 nan 0.000 0.445 57 R N -1.352 119.010 120.500 -0.230 0.000 2.091 57 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 57 R C 2.366 178.703 176.300 0.061 0.000 1.136 57 R CA 1.850 57.895 56.100 -0.092 0.000 0.959 57 R CB -0.504 29.754 30.300 -0.071 0.000 0.856 57 R HN 0.457 nan 8.270 nan 0.000 0.437 58 Y N 0.284 120.509 120.300 -0.125 0.000 2.181 58 Y HA -0.156 4.394 4.550 -0.000 0.000 0.288 58 Y C 2.361 178.197 175.900 -0.107 0.000 1.146 58 Y CA 0.913 58.950 58.100 -0.106 0.000 1.164 58 Y CB -0.294 38.091 38.460 -0.125 0.000 0.982 58 Y HN 0.001 nan 8.280 nan 0.000 0.515 59 M N -0.205 119.416 119.600 0.035 0.000 2.156 59 M HA -0.127 4.353 4.480 -0.000 0.000 0.264 59 M C 1.964 178.241 176.300 -0.038 0.000 1.067 59 M CA 1.291 56.572 55.300 -0.031 0.000 1.131 59 M CB -1.028 31.533 32.600 -0.066 0.000 1.368 59 M HN 0.131 nan 8.290 nan 0.000 0.416 60 K N 0.258 120.629 120.400 -0.048 0.000 2.063 60 K HA -0.093 4.227 4.320 -0.000 0.000 0.208 60 K C 2.122 178.708 176.600 -0.023 0.000 1.048 60 K CA 1.570 57.831 56.287 -0.044 0.000 0.928 60 K CB -0.275 32.191 32.500 -0.056 0.000 0.713 60 K HN 0.287 nan 8.250 nan 0.000 0.442 61 A N 1.467 124.281 122.820 -0.009 0.000 1.858 61 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 61 A C 2.130 179.710 177.584 -0.007 0.000 1.190 61 A CA 1.900 53.934 52.037 -0.006 0.000 0.617 61 A CB -0.467 18.533 19.000 -0.000 0.000 0.827 61 A HN 0.285 nan 8.150 nan 0.000 0.443 62 E N 0.268 120.460 120.200 -0.013 0.000 2.152 62 E HA -0.060 4.289 4.350 -0.000 0.000 0.192 62 E C 1.786 178.403 176.600 0.028 0.000 0.983 62 E CA 1.033 57.430 56.400 -0.004 0.000 0.818 62 E CB -0.375 29.306 29.700 -0.032 0.000 0.758 62 E HN 0.588 nan 8.360 nan 0.000 0.467 63 L N 0.216 121.439 121.223 -0.000 0.000 2.240 63 L HA 0.001 4.341 4.340 -0.000 0.000 0.211 63 L C 2.570 179.477 176.870 0.060 0.000 1.106 63 L CA 1.333 56.177 54.840 0.008 0.000 0.793 63 L CB -0.496 41.540 42.059 -0.038 0.000 0.927 63 L HN 0.278 nan 8.230 nan 0.000 0.446 64 E N 0.909 121.128 120.200 0.032 0.000 2.028 64 E HA -0.256 4.094 4.350 -0.000 0.000 0.191 64 E C 2.262 178.890 176.600 0.045 0.000 0.988 64 E CA 0.975 57.394 56.400 0.031 0.000 0.799 64 E CB 0.017 29.721 29.700 0.007 0.000 0.755 64 E HN 0.217 nan 8.360 nan 0.000 0.447 65 L N 0.625 121.873 121.223 0.042 0.000 1.990 65 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 65 L C 2.321 179.230 176.870 0.064 0.000 1.072 65 L CA 2.099 56.962 54.840 0.038 0.000 0.755 65 L CB -1.088 40.987 42.059 0.026 0.000 0.889 65 L HN 0.332 nan 8.230 nan 0.000 0.432 66 Y N 0.123 120.409 120.300 -0.024 0.000 2.165 66 Y HA -0.270 4.280 4.550 -0.000 0.000 0.286 66 Y C 2.885 178.779 175.900 -0.011 0.000 1.155 66 Y CA 2.172 60.260 58.100 -0.020 0.000 1.164 66 Y CB -0.258 38.187 38.460 -0.024 0.000 0.978 66 Y HN 0.204 nan 8.280 nan 0.000 0.513 67 R N -0.487 120.141 120.500 0.214 0.000 2.081 67 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 67 R C 1.916 178.231 176.300 0.025 0.000 1.131 67 R CA 1.700 57.880 56.100 0.132 0.000 0.960 67 R CB -0.381 29.985 30.300 0.110 0.000 0.856 67 R HN 0.338 nan 8.270 nan 0.000 0.436 68 L N 1.060 122.288 121.223 0.008 0.000 2.093 68 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 68 L C 2.297 179.135 176.870 -0.053 0.000 1.085 68 L CA 1.700 56.530 54.840 -0.017 0.000 0.755 68 L CB -0.822 41.231 42.059 -0.011 0.000 0.904 68 L HN 0.246 nan 8.230 nan 0.000 0.435 69 Q N -1.385 118.358 119.800 -0.096 0.000 2.137 69 Q HA -0.111 4.229 4.340 -0.000 0.000 0.198 69 Q C 2.141 178.025 176.000 -0.192 0.000 0.960 69 Q CA 0.988 56.705 55.803 -0.144 0.000 0.847 69 Q CB 0.071 28.698 28.738 -0.184 0.000 0.915 69 Q HN 0.224 nan 8.270 nan 0.000 0.448 70 R N -0.062 120.274 120.500 -0.273 0.000 2.254 70 R HA 0.166 4.506 4.340 -0.000 0.000 0.195 70 R C 0.103 176.341 176.300 -0.103 0.000 0.957 70 R CA 0.214 56.158 56.100 -0.259 0.000 1.024 70 R CB 0.310 30.334 30.300 -0.459 0.000 0.952 70 R HN 0.081 nan 8.270 nan 0.000 0.484 71 R N -1.126 119.339 120.500 -0.058 0.000 3.875 71 R HA -0.139 4.201 4.340 -0.000 0.000 0.321 71 R C -0.836 175.480 176.300 0.027 0.000 1.196 71 R CA 0.987 57.082 56.100 -0.008 0.000 0.868 71 R CB -2.457 27.836 30.300 -0.012 0.000 1.333 71 R HN 0.209 nan 8.270 nan 0.000 0.522 72 V N -4.157 115.789 119.914 0.054 0.000 3.147 72 V HA 0.470 4.590 4.120 -0.000 0.000 0.306 72 V C -0.017 176.184 176.094 0.179 0.000 1.209 72 V CA -1.475 60.887 62.300 0.105 0.000 1.023 72 V CB 2.254 34.135 31.823 0.097 0.000 1.059 72 V HN 0.141 nan 8.190 nan 0.000 0.435 73 N N 1.709 120.516 118.700 0.179 0.000 2.479 73 N HA 0.366 5.106 4.740 -0.000 0.000 0.257 73 N C -0.055 175.559 175.510 0.173 0.000 1.232 73 N CA -0.189 52.972 53.050 0.186 0.000 0.920 73 N CB 0.539 39.139 38.487 0.189 0.000 1.105 73 N HN 0.926 nan 8.380 nan 0.000 0.444 74 M N 2.702 122.329 119.600 0.045 0.000 2.327 74 M HA 0.064 4.544 4.480 -0.000 0.000 0.353 74 M C -2.174 174.051 176.300 -0.125 0.000 1.539 74 M CA -0.937 54.194 55.300 -0.282 0.000 1.039 74 M CB 0.428 32.663 32.600 -0.609 0.000 1.967 74 M HN 0.326 nan 8.290 nan 0.000 0.459 75 P HA -0.057 nan 4.420 nan 0.000 0.267 75 P C 0.597 177.808 177.300 -0.148 0.000 1.200 75 P CA -0.294 62.763 63.100 -0.072 0.000 0.772 75 P CB 0.381 32.043 31.700 -0.063 0.000 0.855 76 I N 2.003 122.507 120.570 -0.111 0.000 2.264 76 I HA -0.207 3.963 4.170 -0.000 0.000 0.248 76 I C 2.002 177.846 176.117 -0.454 0.000 1.111 76 I CA 1.730 62.946 61.300 -0.141 0.000 1.382 76 I CB -1.305 36.753 38.000 0.097 0.000 1.060 76 I HN 0.569 nan 8.210 nan 0.000 0.418 77 E N 0.986 120.883 120.200 -0.505 0.000 2.110 77 E HA -0.176 4.174 4.350 -0.000 0.000 0.193 77 E C 2.324 178.627 176.600 -0.496 0.000 0.988 77 E CA 1.269 57.247 56.400 -0.702 0.000 0.804 77 E CB 0.069 29.591 29.700 -0.295 0.000 0.745 77 E HN 0.441 nan 8.360 nan 0.000 0.458 78 A N 0.375 122.999 122.820 -0.326 0.000 1.933 78 A HA -0.141 4.179 4.320 -0.000 0.000 0.218 78 A C 2.360 179.760 177.584 -0.307 0.000 1.175 78 A CA 1.351 53.223 52.037 -0.274 0.000 0.628 78 A CB -0.584 18.267 19.000 -0.249 0.000 0.814 78 A HN 0.218 nan 8.150 nan 0.000 0.444 79 V N -0.178 119.538 119.914 -0.330 0.000 2.295 79 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 79 V C 3.039 178.964 176.094 -0.282 0.000 1.049 79 V CA 2.048 64.180 62.300 -0.280 0.000 1.024 79 V CB -1.250 30.442 31.823 -0.218 0.000 0.648 79 V HN 0.614 nan 8.190 nan 0.000 0.447 80 A N -0.315 122.247 122.820 -0.429 0.000 1.930 80 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 80 A C 2.387 179.810 177.584 -0.269 0.000 1.175 80 A CA 2.293 54.083 52.037 -0.412 0.000 0.627 80 A CB -0.878 17.596 19.000 -0.876 0.000 0.815 80 A HN 0.515 nan 8.150 nan 0.000 0.443 81 T N 0.224 114.612 114.554 -0.277 0.000 2.777 81 T HA -0.125 4.225 4.350 -0.000 0.000 0.266 81 T C 1.835 176.460 174.700 -0.124 0.000 1.040 81 T CA 1.422 63.422 62.100 -0.167 0.000 1.141 81 T CB -0.392 68.383 68.868 -0.155 0.000 0.868 81 T HN 0.306 nan 8.240 nan 0.000 0.444 82 L N 1.097 122.234 121.223 -0.143 0.000 1.989 82 L HA -0.029 4.311 4.340 -0.000 0.000 0.211 82 L C 2.219 179.037 176.870 -0.087 0.000 1.071 82 L CA 1.656 56.430 54.840 -0.109 0.000 0.749 82 L CB -0.844 41.136 42.059 -0.132 0.000 0.890 82 L HN 0.235 nan 8.230 nan 0.000 0.431 83 L N -1.207 119.954 121.223 -0.103 0.000 2.012 83 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 83 L C 2.515 179.351 176.870 -0.057 0.000 1.073 83 L CA 1.534 56.323 54.840 -0.084 0.000 0.748 83 L CB -0.668 41.336 42.059 -0.092 0.000 0.891 83 L HN 0.287 nan 8.230 nan 0.000 0.431 84 S N 0.029 115.694 115.700 -0.059 0.000 2.359 84 S HA -0.211 4.259 4.470 -0.000 0.000 0.223 84 S C 1.720 176.306 174.600 -0.022 0.000 1.039 84 S CA 1.692 59.871 58.200 -0.035 0.000 1.042 84 S CB -0.476 62.700 63.200 -0.040 0.000 0.915 84 S HN 0.455 nan 8.310 nan 0.000 0.439 85 N N 1.286 119.968 118.700 -0.029 0.000 2.069 85 N HA -0.046 4.694 4.740 -0.000 0.000 0.191 85 N C 1.740 177.253 175.510 0.005 0.000 1.031 85 N CA 1.308 54.349 53.050 -0.015 0.000 0.852 85 N CB -0.475 37.999 38.487 -0.021 0.000 1.018 85 N HN 0.417 nan 8.380 nan 0.000 0.423 86 M N 0.472 120.075 119.600 0.006 0.000 2.080 86 M HA -0.110 4.370 4.480 -0.000 0.000 0.260 86 M C 2.082 178.444 176.300 0.103 0.000 1.068 86 M CA 1.356 56.684 55.300 0.047 0.000 1.109 86 M CB -0.347 32.266 32.600 0.022 0.000 1.342 86 M HN 0.071 nan 8.290 nan 0.000 0.405 87 L N -0.575 120.693 121.223 0.076 0.000 2.056 87 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 87 L C 2.413 179.322 176.870 0.065 0.000 1.078 87 L CA 1.070 55.986 54.840 0.125 0.000 0.749 87 L CB -1.065 41.039 42.059 0.075 0.000 0.901 87 L HN 0.493 nan 8.230 nan 0.000 0.433 88 N N 0.415 119.127 118.700 0.020 0.000 2.188 88 N HA -0.217 4.523 4.740 -0.000 0.000 0.184 88 N C 1.879 177.378 175.510 -0.018 0.000 1.018 88 N CA 1.209 54.247 53.050 -0.020 0.000 0.858 88 N CB 0.107 38.580 38.487 -0.024 0.000 0.989 88 N HN 0.416 nan 8.380 nan 0.000 0.426 89 Q N 0.005 119.815 119.800 0.017 0.000 2.181 89 Q HA -0.112 4.228 4.340 -0.000 0.000 0.205 89 Q C 1.415 177.432 176.000 0.028 0.000 0.980 89 Q CA 1.420 57.239 55.803 0.027 0.000 0.862 89 Q CB 0.177 28.940 28.738 0.042 0.000 0.905 89 Q HN 0.393 nan 8.270 nan 0.000 0.429 90 V N -2.037 117.895 119.914 0.031 0.000 2.982 90 V HA 0.146 4.266 4.120 -0.000 0.000 0.368 90 V C 1.180 177.247 176.094 -0.045 0.000 1.350 90 V CA -0.121 62.182 62.300 0.006 0.000 1.251 90 V CB -0.091 31.723 31.823 -0.015 0.000 1.284 90 V HN 0.240 nan 8.190 nan 0.000 0.533 91 K N 0.041 120.371 120.400 -0.117 0.000 2.113 91 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 91 K C 1.552 177.989 176.600 -0.272 0.000 1.047 91 K CA 2.397 58.538 56.287 -0.243 0.000 0.928 91 K CB -0.745 31.518 32.500 -0.395 0.000 0.716 91 K HN 0.572 nan 8.250 nan 0.000 0.446 92 Y N 0.158 120.454 120.300 -0.007 0.000 2.544 92 Y HA 0.183 4.733 4.550 -0.000 0.000 0.286 92 Y C 1.083 176.965 175.900 -0.029 0.000 1.141 92 Y CA -0.152 57.939 58.100 -0.014 0.000 1.299 92 Y CB 0.471 38.925 38.460 -0.010 0.000 1.030 92 Y HN -0.000 nan 8.280 nan 0.000 0.543 93 M N 1.833 121.464 119.600 0.051 0.000 2.944 93 M HA 0.286 4.766 4.480 -0.000 0.000 0.235 93 M C -2.928 173.300 176.300 -0.119 0.000 1.188 93 M CA -1.446 53.839 55.300 -0.025 0.000 0.688 93 M CB 0.382 32.962 32.600 -0.033 0.000 1.406 93 M HN -0.143 nan 8.290 nan 0.000 0.479 94 P HA 0.185 nan 4.420 nan 0.000 0.276 94 P C -1.008 176.176 177.300 -0.192 0.000 1.244 94 P CA -0.160 62.875 63.100 -0.109 0.000 0.801 94 P CB 0.499 32.178 31.700 -0.034 0.000 1.006 95 Y N 0.731 121.023 120.300 -0.013 0.000 2.587 95 Y HA 0.116 4.666 4.550 -0.000 0.000 0.344 95 Y C 1.563 177.453 175.900 -0.016 0.000 1.061 95 Y CA 0.121 58.208 58.100 -0.021 0.000 1.370 95 Y CB -0.206 38.238 38.460 -0.027 0.000 1.163 95 Y HN 0.126 nan 8.280 nan 0.000 0.527 96 M N 5.926 125.588 119.600 0.104 0.000 3.596 96 M HA 0.213 4.693 4.480 -0.000 0.000 0.219 96 M C -0.735 175.609 176.300 0.073 0.000 1.471 96 M CA -0.155 55.184 55.300 0.066 0.000 1.644 96 M CB -0.505 32.116 32.600 0.036 0.000 1.083 96 M HN 0.462 nan 8.290 nan 0.000 0.579 97 V N -1.588 118.374 119.914 0.080 0.000 3.078 97 V HA 0.610 4.730 4.120 -0.000 0.000 0.311 97 V C -1.077 175.047 176.094 0.051 0.000 1.138 97 V CA -0.902 61.435 62.300 0.062 0.000 1.007 97 V CB 2.324 34.178 31.823 0.052 0.000 1.045 97 V HN 0.469 nan 8.190 nan 0.000 0.432 98 Q N 1.807 121.636 119.800 0.049 0.000 2.340 98 Q HA 0.747 5.087 4.340 -0.000 0.000 0.268 98 Q C -1.599 174.431 176.000 0.051 0.000 1.031 98 Q CA -0.607 55.226 55.803 0.051 0.000 0.804 98 Q CB 2.441 31.214 28.738 0.058 0.000 1.286 98 Q HN 0.782 nan 8.270 nan 0.000 0.448 99 L N 3.204 124.456 121.223 0.049 0.000 2.362 99 L HA 0.598 4.938 4.340 -0.000 0.000 0.271 99 L C -0.830 176.085 176.870 0.075 0.000 1.002 99 L CA -0.822 54.050 54.840 0.052 0.000 0.818 99 L CB 1.615 43.689 42.059 0.024 0.000 1.298 99 L HN 0.387 nan 8.230 nan 0.000 0.420 100 L N 3.151 124.425 121.223 0.086 0.000 2.307 100 L HA 0.629 4.969 4.340 -0.000 0.000 0.284 100 L C -0.718 176.223 176.870 0.119 0.000 1.023 100 L CA -0.840 54.064 54.840 0.107 0.000 0.810 100 L CB 2.184 44.301 42.059 0.096 0.000 1.231 100 L HN 0.268 nan 8.230 nan 0.000 0.423 101 V N 1.928 121.935 119.914 0.155 0.000 2.487 101 V HA 0.755 4.875 4.120 -0.000 0.000 0.298 101 V C 0.240 176.468 176.094 0.222 0.000 1.028 101 V CA -0.349 62.043 62.300 0.153 0.000 0.860 101 V CB 1.817 33.696 31.823 0.093 0.000 0.991 101 V HN 0.902 nan 8.190 nan 0.000 0.427 102 G N 2.302 111.222 108.800 0.199 0.000 2.571 102 G HA2 0.870 4.830 3.960 -0.000 0.000 0.304 102 G HA3 0.870 4.830 3.960 -0.000 0.000 0.304 102 G C -0.421 174.614 174.900 0.225 0.000 1.314 102 G CA -0.147 45.083 45.100 0.217 0.000 0.975 102 G HN 1.218 nan 8.290 nan 0.000 0.485 103 G N -0.448 108.497 108.800 0.242 0.000 2.320 103 G HA2 0.433 4.393 3.960 -0.000 0.000 0.296 103 G HA3 0.433 4.393 3.960 -0.000 0.000 0.296 103 G C -1.823 173.215 174.900 0.229 0.000 1.306 103 G CA -0.770 44.476 45.100 0.242 0.000 0.836 103 G HN 0.619 nan 8.290 nan 0.000 0.517 104 I N 2.138 122.831 120.570 0.206 0.000 2.362 104 I HA 0.378 4.548 4.170 -0.000 0.000 0.289 104 I C 0.107 176.265 176.117 0.069 0.000 0.994 104 I CA -0.587 60.769 61.300 0.094 0.000 1.158 104 I CB 0.959 38.947 38.000 -0.019 0.000 1.315 104 I HN 0.833 nan 8.210 nan 0.000 0.451 105 D N 3.604 124.080 120.400 0.127 0.000 2.970 105 D HA 0.002 4.642 4.640 -0.000 0.000 0.236 105 D C 1.273 177.582 176.300 0.014 0.000 1.415 105 D CA 0.608 54.649 54.000 0.068 0.000 1.279 105 D CB -0.330 40.543 40.800 0.122 0.000 0.932 105 D HN 0.410 nan 8.370 nan 0.000 0.216 106 T N -2.409 112.189 114.554 0.074 0.000 3.107 106 T HA 0.641 4.991 4.350 -0.000 0.000 0.249 106 T C 0.519 175.218 174.700 -0.001 0.000 1.096 106 T CA 0.056 62.172 62.100 0.027 0.000 1.012 106 T CB -0.178 68.717 68.868 0.045 0.000 0.977 106 T HN 0.594 nan 8.240 nan 0.000 0.527 107 A N 1.076 123.880 122.820 -0.028 0.000 2.601 107 A HA 0.711 5.031 4.320 -0.000 0.000 0.291 107 A C -3.317 174.049 177.584 -0.364 0.000 1.075 107 A CA -1.772 50.152 52.037 -0.189 0.000 0.671 107 A CB 0.669 19.535 19.000 -0.224 0.000 1.277 107 A HN 0.052 nan 8.150 nan 0.000 0.417 108 P HA 0.441 nan 4.420 nan 0.000 0.271 108 P C -1.076 175.941 177.300 -0.472 0.000 1.216 108 P CA 0.472 63.427 63.100 -0.242 0.000 0.771 108 P CB 0.326 31.959 31.700 -0.112 0.000 0.864 109 H N 0.220 119.334 119.070 0.075 0.000 2.894 109 H HA 0.419 4.975 4.556 -0.000 0.000 0.367 109 H C -1.106 174.260 175.328 0.063 0.000 1.144 109 H CA -0.708 55.369 56.048 0.048 0.000 1.180 109 H CB 1.762 31.656 29.762 0.220 0.000 1.758 109 H HN 0.071 nan 8.280 nan 0.000 0.541 110 V N 3.722 123.662 119.914 0.044 0.000 2.487 110 V HA 0.354 4.474 4.120 -0.000 0.000 0.298 110 V C -0.855 175.164 176.094 -0.125 0.000 1.028 110 V CA -0.565 61.764 62.300 0.049 0.000 0.860 110 V CB 1.340 33.176 31.823 0.022 0.000 0.991 110 V HN 0.468 nan 8.190 nan 0.000 0.427 111 F N 2.101 122.083 119.950 0.053 0.000 2.532 111 F HA 0.630 5.157 4.527 -0.000 0.000 0.321 111 F C 0.413 176.229 175.800 0.028 0.000 1.089 111 F CA -0.485 57.532 58.000 0.028 0.000 0.926 111 F CB 2.304 41.307 39.000 0.007 0.000 1.168 111 F HN 0.382 nan 8.300 nan 0.000 0.459 112 S N 3.555 119.366 115.700 0.186 0.000 2.498 112 S HA 0.790 5.260 4.470 -0.000 0.000 0.317 112 S C -0.982 173.688 174.600 0.116 0.000 1.090 112 S CA -0.370 57.905 58.200 0.126 0.000 1.089 112 S CB 0.083 63.335 63.200 0.087 0.000 0.997 112 S HN 0.434 nan 8.310 nan 0.000 0.470 113 I N 4.532 125.156 120.570 0.091 0.000 2.433 113 I HA 0.419 4.589 4.170 -0.000 0.000 0.292 113 I C -0.227 175.916 176.117 0.044 0.000 1.001 113 I CA -0.635 60.700 61.300 0.060 0.000 1.119 113 I CB 2.056 40.077 38.000 0.035 0.000 1.289 113 I HN 0.656 nan 8.210 nan 0.000 0.438 114 D N 4.650 125.071 120.400 0.035 0.000 2.487 114 D HA 0.517 5.157 4.640 -0.000 0.000 0.262 114 D C 0.878 177.195 176.300 0.028 0.000 1.130 114 D CA -0.689 53.330 54.000 0.030 0.000 1.038 114 D CB 1.078 41.892 40.800 0.023 0.000 1.142 114 D HN 0.466 nan 8.370 nan 0.000 0.575 115 A N -0.400 122.438 122.820 0.031 0.000 2.067 115 A HA 0.217 4.537 4.320 -0.000 0.000 0.219 115 A C 1.862 179.460 177.584 0.024 0.000 1.158 115 A CA 1.453 53.516 52.037 0.043 0.000 0.661 115 A CB -0.956 18.067 19.000 0.038 0.000 0.801 115 A HN 0.669 nan 8.150 nan 0.000 0.452 116 A N -1.829 120.988 122.820 -0.004 0.000 2.345 116 A HA 0.454 4.774 4.320 -0.000 0.000 0.225 116 A C 1.583 179.155 177.584 -0.021 0.000 1.243 116 A CA 0.964 52.980 52.037 -0.035 0.000 0.875 116 A CB -0.793 18.170 19.000 -0.062 0.000 0.929 116 A HN 1.757 nan 8.150 nan 0.000 0.502 117 G N -1.406 107.395 108.800 0.001 0.000 2.141 117 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.242 117 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.242 117 G C 0.649 175.549 174.900 0.000 0.000 0.982 117 G CA 0.122 45.222 45.100 -0.000 0.000 0.662 117 G HN 1.412 nan 8.290 nan 0.000 0.527 118 G N -0.236 108.567 108.800 0.005 0.000 2.380 118 G HA2 0.555 4.515 3.960 -0.000 0.000 0.262 118 G HA3 0.555 4.515 3.960 -0.000 0.000 0.262 118 G C -0.016 174.903 174.900 0.032 0.000 1.243 118 G CA 0.913 46.021 45.100 0.013 0.000 0.865 118 G HN 1.186 nan 8.290 nan 0.000 0.513 119 S N 0.919 116.647 115.700 0.048 0.000 2.614 119 S HA 0.624 5.094 4.470 -0.000 0.000 0.288 119 S C -0.811 173.868 174.600 0.133 0.000 1.137 119 S CA -0.567 57.691 58.200 0.097 0.000 0.992 119 S CB 1.448 64.696 63.200 0.080 0.000 1.026 119 S HN 0.582 nan 8.310 nan 0.000 0.486 120 V N 4.436 124.436 119.914 0.144 0.000 2.686 120 V HA 0.479 4.599 4.120 -0.000 0.000 0.306 120 V C -0.060 176.026 176.094 -0.012 0.000 1.065 120 V CA -0.883 61.461 62.300 0.073 0.000 0.894 120 V CB 1.763 33.591 31.823 0.009 0.000 1.004 120 V HN 0.926 nan 8.190 nan 0.000 0.424 121 E N 2.921 122.997 120.200 -0.207 0.000 2.354 121 E HA 0.370 4.720 4.350 -0.000 0.000 0.269 121 E C -1.157 175.251 176.600 -0.320 0.000 1.036 121 E CA -0.117 55.919 56.400 -0.606 0.000 0.876 121 E CB 0.997 30.210 29.700 -0.812 0.000 1.009 121 E HN 0.745 nan 8.360 nan 0.000 0.416 122 D N 2.104 122.319 120.400 -0.308 0.000 2.583 122 D HA 0.143 4.783 4.640 -0.000 0.000 0.248 122 D C 0.959 177.125 176.300 -0.222 0.000 1.209 122 D CA -0.510 53.347 54.000 -0.237 0.000 0.848 122 D CB 1.262 41.936 40.800 -0.210 0.000 1.431 122 D HN 0.516 nan 8.370 nan 0.000 0.436 123 I N -0.866 119.550 120.570 -0.256 0.000 2.353 123 I HA 0.060 4.230 4.170 -0.000 0.000 0.248 123 I C 0.262 176.276 176.117 -0.172 0.000 1.119 123 I CA 0.752 61.940 61.300 -0.186 0.000 1.417 123 I CB -0.260 37.647 38.000 -0.155 0.000 1.078 123 I HN 0.289 nan 8.210 nan 0.000 0.421 124 Y N 0.106 120.263 120.300 -0.238 0.000 2.609 124 Y HA 0.875 5.425 4.550 -0.000 0.000 0.336 124 Y C -0.978 174.841 175.900 -0.134 0.000 1.129 124 Y CA -1.596 56.358 58.100 -0.244 0.000 1.040 124 Y CB 0.757 38.947 38.460 -0.450 0.000 1.310 124 Y HN 0.094 nan 8.280 nan 0.000 0.460 125 A N 1.106 123.995 122.820 0.115 0.000 2.612 125 A HA 0.812 5.132 4.320 -0.000 0.000 0.293 125 A C -1.480 176.065 177.584 -0.066 0.000 1.075 125 A CA -0.261 51.822 52.037 0.077 0.000 0.680 125 A CB 1.601 20.649 19.000 0.081 0.000 1.279 125 A HN 1.235 nan 8.150 nan 0.000 0.411 126 S N -0.519 115.109 115.700 -0.120 0.000 2.546 126 S HA 0.869 5.339 4.470 -0.000 0.000 0.274 126 S C -0.377 174.265 174.600 0.069 0.000 1.121 126 S CA 0.350 58.468 58.200 -0.136 0.000 0.887 126 S CB 1.580 64.527 63.200 -0.422 0.000 1.094 126 S HN 1.934 nan 8.310 nan 0.000 0.474 127 T N 0.274 114.863 114.554 0.059 0.000 2.907 127 T HA 0.932 5.282 4.350 -0.000 0.000 0.290 127 T C 0.449 175.195 174.700 0.078 0.000 1.066 127 T CA -0.054 62.098 62.100 0.087 0.000 1.012 127 T CB 0.797 69.712 68.868 0.078 0.000 1.184 127 T HN 2.017 nan 8.240 nan 0.000 0.522 128 G N 0.587 109.435 108.800 0.079 0.000 2.746 128 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.685 128 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.685 128 G C 0.732 175.684 174.900 0.087 0.000 1.350 128 G CA 0.406 45.552 45.100 0.077 0.000 0.837 128 G HN 1.971 nan 8.290 nan 0.000 0.564 129 S N -1.029 114.725 115.700 0.090 0.000 2.440 129 S HA 0.039 4.509 4.470 -0.000 0.000 0.240 129 S C 2.250 176.951 174.600 0.169 0.000 1.014 129 S CA 1.978 60.243 58.200 0.109 0.000 0.980 129 S CB -0.152 63.115 63.200 0.111 0.000 0.775 129 S HN 2.170 nan 8.310 nan 0.000 0.499 130 G N 1.106 110.017 108.800 0.185 0.000 3.042 130 G HA2 0.140 4.100 3.960 -0.000 0.000 0.212 130 G HA3 0.140 4.100 3.960 -0.000 0.000 0.212 130 G C 1.419 176.472 174.900 0.256 0.000 1.166 130 G CA 0.408 45.699 45.100 0.318 0.000 0.767 130 G HN 0.689 nan 8.290 nan 0.000 0.546 131 S N 1.573 117.349 115.700 0.128 0.000 2.399 131 S HA -0.029 4.441 4.470 -0.000 0.000 0.231 131 S C 0.090 174.773 174.600 0.138 0.000 1.022 131 S CA 0.946 59.210 58.200 0.106 0.000 0.983 131 S CB -0.940 62.351 63.200 0.153 0.000 0.803 131 S HN 0.246 nan 8.310 nan 0.000 0.480 132 P HA -0.041 nan 4.420 nan 0.000 0.215 132 P C 0.979 178.163 177.300 -0.193 0.000 1.153 132 P CA 1.030 64.032 63.100 -0.162 0.000 0.853 132 P CB -0.281 31.133 31.700 -0.477 0.000 0.788 133 F N -0.867 119.133 119.950 0.084 0.000 2.134 133 F HA -0.149 4.378 4.527 -0.000 0.000 0.299 133 F C 2.408 178.225 175.800 0.029 0.000 1.097 133 F CA 0.966 58.996 58.000 0.049 0.000 1.264 133 F CB -1.940 37.077 39.000 0.028 0.000 1.001 133 F HN -0.260 nan 8.300 nan 0.000 0.479 134 V N -0.932 119.068 119.914 0.144 0.000 2.295 134 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 134 V C 2.147 178.198 176.094 -0.073 0.000 1.049 134 V CA 1.764 64.057 62.300 -0.012 0.000 1.024 134 V CB -0.904 30.853 31.823 -0.110 0.000 0.648 134 V HN 0.243 nan 8.190 nan 0.000 0.447 135 Y N 1.440 121.750 120.300 0.016 0.000 2.151 135 Y HA -0.206 4.344 4.550 -0.000 0.000 0.284 135 Y C 2.545 178.458 175.900 0.021 0.000 1.166 135 Y CA 1.701 59.821 58.100 0.032 0.000 1.163 135 Y CB -1.309 37.173 38.460 0.038 0.000 0.974 135 Y HN 0.267 nan 8.280 nan 0.000 0.511 136 G N -0.356 108.541 108.800 0.163 0.000 2.553 136 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 136 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 136 G C 1.847 176.789 174.900 0.070 0.000 1.195 136 G CA 1.880 47.044 45.100 0.107 0.000 0.779 136 G HN 0.304 nan 8.290 nan 0.000 0.577 137 V N 1.019 120.960 119.914 0.045 0.000 2.343 137 V HA -0.127 3.993 4.120 -0.000 0.000 0.247 137 V C 2.932 179.003 176.094 -0.037 0.000 1.051 137 V CA 1.619 63.923 62.300 0.006 0.000 1.036 137 V CB -0.439 31.380 31.823 -0.007 0.000 0.654 137 V HN 0.355 nan 8.190 nan 0.000 0.451 138 L N -0.715 120.438 121.223 -0.116 0.000 2.056 138 L HA -0.095 4.245 4.340 -0.000 0.000 0.207 138 L C 2.726 179.535 176.870 -0.102 0.000 1.078 138 L CA 1.216 55.887 54.840 -0.280 0.000 0.749 138 L CB -0.724 40.856 42.059 -0.799 0.000 0.901 138 L HN 0.297 nan 8.230 nan 0.000 0.433 139 E N -0.110 120.124 120.200 0.056 0.000 2.085 139 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 139 E C 2.370 179.036 176.600 0.109 0.000 0.994 139 E CA 1.641 58.135 56.400 0.156 0.000 0.801 139 E CB -0.156 29.639 29.700 0.158 0.000 0.743 139 E HN 0.307 nan 8.360 nan 0.000 0.453 140 S N -0.389 115.352 115.700 0.067 0.000 2.414 140 S HA -0.082 4.388 4.470 -0.000 0.000 0.227 140 S C 1.594 176.220 174.600 0.043 0.000 1.022 140 S CA 1.028 59.259 58.200 0.052 0.000 0.958 140 S CB 0.198 63.422 63.200 0.039 0.000 0.797 140 S HN 0.200 nan 8.310 nan 0.000 0.493 141 Q N -1.533 118.289 119.800 0.038 0.000 2.179 141 Q HA 0.244 4.584 4.340 -0.000 0.000 0.244 141 Q C -0.679 175.335 176.000 0.022 0.000 0.808 141 Q CA -0.318 55.496 55.803 0.018 0.000 0.955 141 Q CB 0.678 29.415 28.738 -0.002 0.000 1.141 141 Q HN 0.637 nan 8.270 nan 0.000 0.485 142 Y N 1.274 121.522 120.300 -0.086 0.000 2.346 142 Y HA 0.323 4.873 4.550 -0.000 0.000 0.330 142 Y C -0.475 175.420 175.900 -0.008 0.000 1.178 142 Y CA 0.237 58.284 58.100 -0.090 0.000 1.331 142 Y CB 1.166 39.503 38.460 -0.206 0.000 1.253 142 Y HN -0.195 nan 8.280 nan 0.000 0.529 143 S N 4.199 119.392 115.700 -0.846 0.000 2.571 143 S HA 0.258 4.728 4.470 -0.000 0.000 0.284 143 S C 0.182 174.218 174.600 -0.940 0.000 1.128 143 S CA -0.717 57.102 58.200 -0.634 0.000 0.970 143 S CB 1.284 64.307 63.200 -0.295 0.000 1.039 143 S HN 0.916 nan 8.310 nan 0.000 0.485 144 E N 2.344 122.226 120.200 -0.529 0.000 2.333 144 E HA -0.084 4.266 4.350 -0.000 0.000 0.198 144 E C 0.918 177.419 176.600 -0.166 0.000 1.007 144 E CA 0.870 57.129 56.400 -0.234 0.000 0.845 144 E CB 0.094 29.797 29.700 0.004 0.000 0.766 144 E HN 0.547 nan 8.360 nan 0.000 0.507 145 K N -0.124 120.171 120.400 -0.176 0.000 2.404 145 K HA 0.132 4.452 4.320 -0.000 0.000 0.194 145 K C 0.508 177.039 176.600 -0.115 0.000 1.023 145 K CA -0.121 56.100 56.287 -0.110 0.000 1.094 145 K CB 0.254 32.703 32.500 -0.084 0.000 0.841 145 K HN 0.080 nan 8.250 nan 0.000 0.523 146 M N 1.709 121.207 119.600 -0.170 0.000 2.250 146 M HA -0.040 4.440 4.480 -0.000 0.000 0.325 146 M C 0.905 177.157 176.300 -0.080 0.000 1.084 146 M CA 0.428 55.648 55.300 -0.133 0.000 1.161 146 M CB 0.485 32.982 32.600 -0.171 0.000 1.481 146 M HN 0.132 nan 8.290 nan 0.000 0.449 147 T N -1.006 113.513 114.554 -0.059 0.000 2.824 147 T HA 0.269 4.619 4.350 -0.000 0.000 0.277 147 T C 1.101 175.782 174.700 -0.031 0.000 0.975 147 T CA -1.134 60.943 62.100 -0.039 0.000 0.966 147 T CB 0.853 69.702 68.868 -0.032 0.000 1.054 147 T HN 0.419 nan 8.240 nan 0.000 0.533 148 V N 1.245 121.146 119.914 -0.021 0.000 2.287 148 V HA -0.166 3.954 4.120 -0.000 0.000 0.248 148 V C 2.535 178.616 176.094 -0.021 0.000 1.053 148 V CA 2.225 64.515 62.300 -0.017 0.000 1.027 148 V CB -0.816 30.998 31.823 -0.015 0.000 0.646 148 V HN 0.872 nan 8.190 nan 0.000 0.447 149 D N -0.344 120.043 120.400 -0.023 0.000 2.144 149 D HA -0.158 4.482 4.640 -0.000 0.000 0.199 149 D C 2.201 178.485 176.300 -0.026 0.000 0.984 149 D CA 1.260 55.246 54.000 -0.023 0.000 0.834 149 D CB -0.162 40.625 40.800 -0.022 0.000 0.955 149 D HN 0.582 nan 8.370 nan 0.000 0.465 150 E N 0.415 120.597 120.200 -0.030 0.000 2.051 150 E HA -0.102 4.248 4.350 -0.000 0.000 0.192 150 E C 2.241 178.822 176.600 -0.033 0.000 0.991 150 E CA 1.011 57.389 56.400 -0.036 0.000 0.799 150 E CB -0.276 29.394 29.700 -0.049 0.000 0.748 150 E HN 0.260 nan 8.360 nan 0.000 0.449 151 G N 1.032 109.816 108.800 -0.026 0.000 2.476 151 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 151 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 151 G C 1.755 176.650 174.900 -0.008 0.000 1.164 151 G CA 1.033 46.131 45.100 -0.004 0.000 0.768 151 G HN 0.138 nan 8.290 nan 0.000 0.560 152 V N 1.281 121.184 119.914 -0.018 0.000 2.295 152 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 152 V C 2.589 178.668 176.094 -0.025 0.000 1.049 152 V CA 2.213 64.498 62.300 -0.024 0.000 1.024 152 V CB -0.426 31.380 31.823 -0.028 0.000 0.648 152 V HN 0.278 nan 8.190 nan 0.000 0.447 153 D N -0.223 120.163 120.400 -0.024 0.000 2.117 153 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 153 D C 1.983 178.269 176.300 -0.024 0.000 0.987 153 D CA 1.120 55.106 54.000 -0.024 0.000 0.829 153 D CB -0.301 40.485 40.800 -0.024 0.000 0.961 153 D HN 0.341 nan 8.370 nan 0.000 0.460 154 L N 1.163 122.371 121.223 -0.024 0.000 1.989 154 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 154 L C 2.451 179.300 176.870 -0.034 0.000 1.071 154 L CA 1.677 56.502 54.840 -0.025 0.000 0.749 154 L CB -0.827 41.224 42.059 -0.013 0.000 0.890 154 L HN 0.075 nan 8.230 nan 0.000 0.431 155 V N -2.418 117.476 119.914 -0.033 0.000 2.515 155 V HA -0.206 3.914 4.120 -0.000 0.000 0.250 155 V C 2.404 178.477 176.094 -0.036 0.000 1.058 155 V CA 1.888 64.163 62.300 -0.042 0.000 1.064 155 V CB -0.891 30.909 31.823 -0.038 0.000 0.675 155 V HN 0.475 nan 8.190 nan 0.000 0.461 156 I N -0.221 120.331 120.570 -0.030 0.000 2.202 156 I HA -0.131 4.039 4.170 -0.000 0.000 0.242 156 I C 3.121 179.224 176.117 -0.024 0.000 1.091 156 I CA 1.571 62.855 61.300 -0.026 0.000 1.368 156 I CB -0.421 37.564 38.000 -0.024 0.000 1.058 156 I HN 0.207 nan 8.210 nan 0.000 0.410 157 R N 0.753 121.239 120.500 -0.024 0.000 2.091 157 R HA -0.181 4.159 4.340 -0.000 0.000 0.238 157 R C 2.364 178.652 176.300 -0.019 0.000 1.136 157 R CA 1.722 57.809 56.100 -0.021 0.000 0.959 157 R CB -0.547 29.741 30.300 -0.020 0.000 0.856 157 R HN 0.385 nan 8.270 nan 0.000 0.437 158 A N 1.114 123.918 122.820 -0.026 0.000 1.873 158 A HA -0.090 4.230 4.320 -0.000 0.000 0.215 158 A C 2.190 179.771 177.584 -0.006 0.000 1.186 158 A CA 1.032 53.055 52.037 -0.024 0.000 0.616 158 A CB -0.402 18.561 19.000 -0.062 0.000 0.823 158 A HN 0.169 nan 8.150 nan 0.000 0.442 159 I N -0.075 120.486 120.570 -0.015 0.000 2.394 159 I HA -0.188 3.982 4.170 -0.000 0.000 0.251 159 I C 2.552 178.662 176.117 -0.012 0.000 1.136 159 I CA 1.182 62.479 61.300 -0.006 0.000 1.425 159 I CB -0.217 37.776 38.000 -0.012 0.000 1.079 159 I HN 0.217 nan 8.210 nan 0.000 0.425 160 S N 0.962 116.651 115.700 -0.019 0.000 2.356 160 S HA -0.160 4.310 4.470 -0.000 0.000 0.223 160 S C 2.326 176.902 174.600 -0.039 0.000 1.032 160 S CA 1.324 59.508 58.200 -0.027 0.000 1.005 160 S CB -0.372 62.813 63.200 -0.025 0.000 0.867 160 S HN 0.540 nan 8.310 nan 0.000 0.449 161 A N 1.792 124.595 122.820 -0.028 0.000 1.883 161 A HA 0.012 4.332 4.320 -0.000 0.000 0.217 161 A C 2.384 179.915 177.584 -0.089 0.000 1.186 161 A CA 1.879 53.894 52.037 -0.037 0.000 0.624 161 A CB -1.208 17.799 19.000 0.012 0.000 0.822 161 A HN 0.529 nan 8.150 nan 0.000 0.444 162 A N -0.339 122.467 122.820 -0.023 0.000 1.902 162 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 162 A C 2.094 179.594 177.584 -0.140 0.000 1.181 162 A CA 1.919 53.935 52.037 -0.035 0.000 0.623 162 A CB -0.456 18.623 19.000 0.131 0.000 0.818 162 A HN 0.555 nan 8.150 nan 0.000 0.443 163 K N -0.674 119.677 120.400 -0.080 0.000 2.147 163 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 163 K C 2.152 178.681 176.600 -0.119 0.000 1.049 163 K CA 1.256 57.497 56.287 -0.077 0.000 0.936 163 K CB -0.083 32.391 32.500 -0.043 0.000 0.722 163 K HN 0.373 nan 8.250 nan 0.000 0.446 164 Q N 0.053 119.764 119.800 -0.149 0.000 2.224 164 Q HA -0.074 4.266 4.340 -0.000 0.000 0.203 164 Q C 1.436 177.295 176.000 -0.234 0.000 0.970 164 Q CA 1.240 56.949 55.803 -0.157 0.000 0.865 164 Q CB 0.292 28.950 28.738 -0.132 0.000 0.922 164 Q HN 0.169 nan 8.270 nan 0.000 0.445 165 R N -0.378 119.869 120.500 -0.422 0.000 2.521 165 R HA 0.137 4.477 4.340 -0.000 0.000 0.289 165 R C -0.429 175.529 176.300 -0.569 0.000 0.936 165 R CA 0.020 55.749 56.100 -0.618 0.000 1.089 165 R CB 0.733 30.300 30.300 -1.222 0.000 1.348 165 R HN 0.054 nan 8.270 nan 0.000 0.536 166 D N 0.470 120.647 120.400 -0.371 0.000 2.440 166 D HA 0.076 4.716 4.640 -0.000 0.000 0.239 166 D C 0.844 177.128 176.300 -0.028 0.000 1.084 166 D CA -0.182 53.777 54.000 -0.069 0.000 0.843 166 D CB 1.447 42.310 40.800 0.106 0.000 1.097 166 D HN -0.043 nan 8.370 nan 0.000 0.531 167 S N 2.345 118.046 115.700 0.002 0.000 2.515 167 S HA -0.043 4.427 4.470 -0.000 0.000 0.231 167 S C 1.614 176.231 174.600 0.028 0.000 0.987 167 S CA 0.485 58.689 58.200 0.007 0.000 0.936 167 S CB 0.015 63.222 63.200 0.012 0.000 0.766 167 S HN 0.415 nan 8.310 nan 0.000 0.528 168 A N 0.526 123.374 122.820 0.047 0.000 2.307 168 A HA 0.558 4.878 4.320 -0.000 0.000 0.218 168 A C 0.710 178.325 177.584 0.052 0.000 1.228 168 A CA -0.347 51.723 52.037 0.055 0.000 0.857 168 A CB -0.017 19.023 19.000 0.067 0.000 0.897 168 A HN 0.385 nan 8.150 nan 0.000 0.495 169 S N -1.055 114.668 115.700 0.039 0.000 2.536 169 S HA 0.798 5.268 4.470 -0.000 0.000 0.298 169 S C 0.055 174.663 174.600 0.014 0.000 1.083 169 S CA 0.012 58.231 58.200 0.032 0.000 0.995 169 S CB 1.899 65.119 63.200 0.035 0.000 1.058 169 S HN 1.091 nan 8.310 nan 0.000 0.488 170 G N 0.026 108.835 108.800 0.015 0.000 2.322 170 G HA2 0.610 4.570 3.960 -0.000 0.000 0.295 170 G HA3 0.610 4.570 3.960 -0.000 0.000 0.295 170 G C -0.326 174.580 174.900 0.010 0.000 1.369 170 G CA 0.394 45.499 45.100 0.008 0.000 0.821 170 G HN 1.504 nan 8.290 nan 0.000 0.536 171 G N -1.292 107.512 108.800 0.007 0.000 2.757 171 G HA2 0.319 4.279 3.960 -0.000 0.000 0.638 171 G HA3 0.319 4.279 3.960 -0.000 0.000 0.638 171 G C 0.121 175.020 174.900 -0.001 0.000 1.344 171 G CA 0.477 45.582 45.100 0.007 0.000 0.855 171 G HN 2.103 nan 8.290 nan 0.000 0.537 172 M N 0.032 119.630 119.600 -0.003 0.000 2.249 172 M HA 0.517 4.997 4.480 -0.000 0.000 0.340 172 M C 0.712 177.003 176.300 -0.015 0.000 1.166 172 M CA 0.071 55.365 55.300 -0.010 0.000 1.115 172 M CB 0.075 32.668 32.600 -0.012 0.000 1.606 172 M HN 0.436 nan 8.290 nan 0.000 0.448 173 I N 4.295 124.854 120.570 -0.018 0.000 2.371 173 I HA 0.158 4.328 4.170 -0.000 0.000 0.290 173 I C -0.459 175.641 176.117 -0.029 0.000 1.028 173 I CA -0.364 60.923 61.300 -0.022 0.000 1.345 173 I CB 0.570 38.557 38.000 -0.022 0.000 1.407 173 I HN 0.551 nan 8.210 nan 0.000 0.501 174 D N 5.990 126.368 120.400 -0.036 0.000 2.193 174 D HA 0.511 5.151 4.640 -0.000 0.000 0.244 174 D C -0.639 175.633 176.300 -0.046 0.000 1.064 174 D CA -0.122 53.851 54.000 -0.045 0.000 0.845 174 D CB 2.404 43.167 40.800 -0.061 0.000 1.148 174 D HN 0.040 nan 8.370 nan 0.000 0.464 175 V N 1.072 120.953 119.914 -0.055 0.000 2.709 175 V HA 0.799 4.919 4.120 -0.000 0.000 0.308 175 V C -0.307 175.721 176.094 -0.109 0.000 1.062 175 V CA -0.816 61.444 62.300 -0.067 0.000 0.901 175 V CB 1.838 33.626 31.823 -0.058 0.000 1.003 175 V HN 0.700 nan 8.190 nan 0.000 0.425 176 A N 3.859 126.584 122.820 -0.159 0.000 2.374 176 A HA 0.955 5.275 4.320 -0.000 0.000 0.317 176 A C -1.131 176.284 177.584 -0.282 0.000 1.094 176 A CA -0.633 51.201 52.037 -0.338 0.000 0.765 176 A CB 1.988 20.587 19.000 -0.668 0.000 1.268 176 A HN 0.686 nan 8.150 nan 0.000 0.438 177 V N 2.314 122.049 119.914 -0.299 0.000 2.604 177 V HA 0.498 4.618 4.120 -0.000 0.000 0.305 177 V C -0.615 175.376 176.094 -0.171 0.000 1.043 177 V CA -0.221 61.978 62.300 -0.168 0.000 0.888 177 V CB 1.506 33.272 31.823 -0.094 0.000 0.995 177 V HN 0.711 nan 8.190 nan 0.000 0.429 178 I N 4.362 124.895 120.570 -0.061 0.000 2.418 178 I HA 0.670 4.840 4.170 -0.000 0.000 0.287 178 I C -0.058 176.113 176.117 0.091 0.000 1.008 178 I CA -0.247 61.083 61.300 0.050 0.000 1.104 178 I CB 2.187 40.270 38.000 0.138 0.000 1.264 178 I HN 0.754 nan 8.210 nan 0.000 0.438 179 T N 0.952 115.589 114.554 0.138 0.000 2.896 179 T HA 0.440 4.790 4.350 -0.000 0.000 0.297 179 T C 0.442 175.251 174.700 0.181 0.000 1.108 179 T CA -0.892 61.275 62.100 0.111 0.000 1.004 179 T CB 2.568 71.476 68.868 0.066 0.000 1.159 179 T HN 0.493 nan 8.240 nan 0.000 0.499 180 R N 0.715 121.249 120.500 0.056 0.000 2.092 180 R HA 0.068 4.408 4.340 -0.000 0.000 0.231 180 R C 2.268 178.646 176.300 0.129 0.000 1.119 180 R CA 1.494 57.587 56.100 -0.012 0.000 0.970 180 R CB -0.291 29.939 30.300 -0.118 0.000 0.864 180 R HN 0.711 nan 8.270 nan 0.000 0.440 181 K N -0.026 120.431 120.400 0.094 0.000 2.025 181 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 181 K C 0.359 177.029 176.600 0.116 0.000 1.049 181 K CA 1.860 58.200 56.287 0.089 0.000 0.933 181 K CB 0.092 32.623 32.500 0.051 0.000 0.714 181 K HN 0.257 nan 8.250 nan 0.000 0.438 182 D N -0.407 120.063 120.400 0.117 0.000 2.398 182 D HA 0.105 4.745 4.640 -0.000 0.000 0.210 182 D C 0.944 177.308 176.300 0.106 0.000 1.094 182 D CA 0.615 54.670 54.000 0.091 0.000 0.839 182 D CB 0.841 41.673 40.800 0.053 0.000 0.963 182 D HN 0.442 nan 8.370 nan 0.000 0.506 183 G N 1.756 110.676 108.800 0.201 0.000 2.569 183 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.259 183 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.259 183 G C -0.491 174.498 174.900 0.148 0.000 1.263 183 G CA -0.267 44.916 45.100 0.138 0.000 0.928 183 G HN 0.335 nan 8.290 nan 0.000 0.572 184 Y N 0.283 120.562 120.300 -0.036 0.000 2.336 184 Y HA 0.543 5.093 4.550 -0.000 0.000 0.335 184 Y C 0.193 176.089 175.900 -0.007 0.000 1.046 184 Y CA -0.359 57.741 58.100 -0.000 0.000 1.198 184 Y CB 1.115 39.563 38.460 -0.019 0.000 1.182 184 Y HN 0.545 nan 8.280 nan 0.000 0.502 185 V N 7.379 127.157 119.914 -0.227 0.000 2.447 185 V HA 0.180 4.300 4.120 -0.000 0.000 0.292 185 V C -0.693 175.244 176.094 -0.261 0.000 1.021 185 V CA -0.930 61.297 62.300 -0.121 0.000 0.850 185 V CB 1.439 33.224 31.823 -0.063 0.000 1.005 185 V HN 0.754 nan 8.190 nan 0.000 0.426 186 Q N 5.004 124.738 119.800 -0.110 0.000 2.296 186 Q HA 0.466 4.806 4.340 -0.000 0.000 0.262 186 Q C -0.818 175.147 176.000 -0.058 0.000 0.981 186 Q CA -0.061 55.691 55.803 -0.084 0.000 0.905 186 Q CB 0.945 29.721 28.738 0.063 0.000 1.186 186 Q HN 0.702 nan 8.270 nan 0.000 0.399 187 L N 6.428 127.608 121.223 -0.071 0.000 2.426 187 L HA 0.366 4.706 4.340 -0.000 0.000 0.271 187 L C -1.866 174.985 176.870 -0.031 0.000 1.169 187 L CA -2.168 52.643 54.840 -0.049 0.000 0.836 187 L CB 0.307 42.335 42.059 -0.052 0.000 1.112 187 L HN 0.664 nan 8.230 nan 0.000 0.465 188 P HA 0.100 nan 4.420 nan 0.000 0.271 188 P C 0.630 177.920 177.300 -0.018 0.000 1.216 188 P CA -0.258 62.832 63.100 -0.016 0.000 0.776 188 P CB 0.708 32.401 31.700 -0.012 0.000 0.881 189 T N 0.978 115.522 114.554 -0.016 0.000 2.653 189 T HA -0.210 4.140 4.350 -0.000 0.000 0.268 189 T C 1.319 176.010 174.700 -0.014 0.000 1.035 189 T CA 2.103 64.193 62.100 -0.016 0.000 1.154 189 T CB -0.792 68.068 68.868 -0.014 0.000 0.862 189 T HN 0.652 nan 8.240 nan 0.000 0.441 190 D N 1.035 121.428 120.400 -0.012 0.000 2.149 190 D HA -0.205 4.435 4.640 -0.000 0.000 0.198 190 D C 2.041 178.334 176.300 -0.012 0.000 0.990 190 D CA 1.284 55.278 54.000 -0.011 0.000 0.839 190 D CB -0.610 40.185 40.800 -0.009 0.000 0.948 190 D HN 0.470 nan 8.370 nan 0.000 0.460 191 Q N -0.243 119.549 119.800 -0.014 0.000 2.079 191 Q HA -0.110 4.230 4.340 -0.000 0.000 0.200 191 Q C 2.280 178.269 176.000 -0.019 0.000 0.974 191 Q CA 0.835 56.628 55.803 -0.016 0.000 0.840 191 Q CB 0.079 28.806 28.738 -0.018 0.000 0.898 191 Q HN 0.175 nan 8.270 nan 0.000 0.430 192 I N 1.184 121.742 120.570 -0.021 0.000 2.142 192 I HA -0.245 3.925 4.170 -0.000 0.000 0.240 192 I C 2.084 178.190 176.117 -0.018 0.000 1.078 192 I CA 1.549 62.836 61.300 -0.022 0.000 1.343 192 I CB -1.408 36.577 38.000 -0.024 0.000 1.046 192 I HN 0.323 nan 8.210 nan 0.000 0.405 193 E N 0.510 120.700 120.200 -0.016 0.000 2.097 193 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 193 E C 2.354 178.946 176.600 -0.013 0.000 1.000 193 E CA 1.964 58.356 56.400 -0.014 0.000 0.804 193 E CB -0.130 29.563 29.700 -0.012 0.000 0.740 193 E HN 0.426 nan 8.360 nan 0.000 0.454 194 S N 0.398 116.091 115.700 -0.013 0.000 2.368 194 S HA -0.160 4.310 4.470 -0.000 0.000 0.225 194 S C 1.885 176.477 174.600 -0.013 0.000 1.030 194 S CA 1.017 59.210 58.200 -0.012 0.000 0.999 194 S CB -0.055 63.138 63.200 -0.012 0.000 0.844 194 S HN 0.160 nan 8.310 nan 0.000 0.459 195 R N 0.176 120.667 120.500 -0.015 0.000 2.115 195 R HA 0.104 4.444 4.340 -0.000 0.000 0.230 195 R C 2.310 178.600 176.300 -0.016 0.000 1.111 195 R CA 1.514 57.604 56.100 -0.017 0.000 0.976 195 R CB -0.501 29.787 30.300 -0.019 0.000 0.870 195 R HN 0.480 nan 8.270 nan 0.000 0.445 196 I N 0.561 121.121 120.570 -0.016 0.000 2.179 196 I HA -0.305 3.865 4.170 -0.000 0.000 0.242 196 I C 2.538 178.646 176.117 -0.014 0.000 1.088 196 I CA 1.446 62.736 61.300 -0.016 0.000 1.357 196 I CB -0.226 37.764 38.000 -0.016 0.000 1.051 196 I HN 0.144 nan 8.210 nan 0.000 0.409 197 R N 1.193 121.686 120.500 -0.013 0.000 2.082 197 R HA -0.216 4.124 4.340 -0.000 0.000 0.234 197 R C 2.326 178.619 176.300 -0.012 0.000 1.136 197 R CA 1.980 58.073 56.100 -0.012 0.000 0.935 197 R CB -0.448 29.845 30.300 -0.010 0.000 0.842 197 R HN 0.415 nan 8.270 nan 0.000 0.430 198 K N 0.923 121.316 120.400 -0.012 0.000 2.362 198 K HA -0.107 4.213 4.320 -0.000 0.000 0.200 198 K C 1.689 178.281 176.600 -0.012 0.000 1.046 198 K CA 1.304 57.584 56.287 -0.012 0.000 0.952 198 K CB -0.059 32.434 32.500 -0.012 0.000 0.753 198 K HN 0.198 nan 8.250 nan 0.000 0.466 199 L N 0.138 121.353 121.223 -0.014 0.000 2.446 199 L HA 0.174 4.514 4.340 -0.000 0.000 0.219 199 L C 1.056 177.918 176.870 -0.013 0.000 1.116 199 L CA 0.589 55.420 54.840 -0.014 0.000 0.844 199 L CB 0.110 42.160 42.059 -0.016 0.000 0.970 199 L HN 0.616 nan 8.230 nan 0.000 0.457 200 G N 0.048 108.840 108.800 -0.012 0.000 2.140 200 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.211 200 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.211 200 G C 0.020 174.912 174.900 -0.013 0.000 1.013 200 G CA -0.074 45.019 45.100 -0.012 0.000 0.705 200 G HN 0.172 nan 8.290 nan 0.000 0.508 201 L N -0.661 120.553 121.223 -0.014 0.000 2.805 201 L HA 0.925 5.265 4.340 -0.000 0.000 0.242 201 L C 1.063 177.923 176.870 -0.016 0.000 1.180 201 L CA -1.172 53.658 54.840 -0.016 0.000 1.001 201 L CB 0.763 42.812 42.059 -0.018 0.000 1.864 201 L HN 0.396 nan 8.230 nan 0.000 0.551 202 I N -2.295 118.265 120.570 -0.018 0.000 3.264 202 I HA 0.612 4.782 4.170 -0.000 0.000 0.315 202 I C -0.479 175.628 176.117 -0.016 0.000 1.154 202 I CA -0.932 60.358 61.300 -0.017 0.000 0.962 202 I CB 2.067 40.056 38.000 -0.018 0.000 1.265 202 I HN 0.538 nan 8.210 nan 0.000 0.463 203 L N 0.000 121.215 121.223 -0.014 0.000 2.949 203 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 203 L CA 0.000 54.833 54.840 -0.012 0.000 0.813 203 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 203 L HN 0.000 nan 8.230 nan 0.000 0.502