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 2os7_1_C DATA FIRST_RESID 3 DATA SEQUENCE PDIKFASKEY GVTIGESRII YPLDAAGVMV SVKNTQDYPV LIQSRIYDEN DATA SEQUENCE KEKESEDPFV VTPPLFRLDA KQQNSLRIAQ AGGVFPRDKE SLKWLcVKGI DATA SEQUENCE PXXXXXXXXX XXXXXXXXXX XXXVGVFVQF AINNcIKLLV RPNELKGTPI DATA SEQUENCE QFAENLSWKV DGGKLIAENP SPFYMNIGEL TFGGKSIPSH YIPPKSTWAF DATA SEQUENCE DLPXXXXGAR NVSWRIINDQ GGLDRLYSKN V 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 3 P HA 0.000 nan 4.420 nan 0.000 0.216 3 P C 0.000 177.289 177.300 -0.018 0.000 1.155 3 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 3 P CB 0.000 31.691 31.700 -0.015 0.000 0.726 4 D N 2.466 122.854 120.400 -0.019 0.000 2.251 4 D HA 0.153 4.793 4.640 0.000 0.000 0.210 4 D C -1.065 175.224 176.300 -0.019 0.000 1.304 4 D CA -0.177 53.810 54.000 -0.023 0.000 0.912 4 D CB 1.139 41.926 40.800 -0.022 0.000 1.553 4 D HN 0.129 nan 8.370 nan 0.000 0.526 5 I N 2.255 122.813 120.570 -0.019 0.000 2.312 5 I HA 0.268 4.438 4.170 0.000 0.000 0.291 5 I C 0.799 176.931 176.117 0.025 0.000 1.031 5 I CA -0.462 60.836 61.300 -0.003 0.000 1.293 5 I CB 0.963 38.956 38.000 -0.011 0.000 1.403 5 I HN 0.073 nan 8.210 nan 0.000 0.484 6 K N 5.494 125.914 120.400 0.033 0.000 2.219 6 K HA 0.160 4.480 4.320 0.000 0.000 0.280 6 K C 0.633 177.295 176.600 0.103 0.000 1.104 6 K CA -0.141 56.176 56.287 0.050 0.000 0.925 6 K CB 0.166 32.670 32.500 0.007 0.000 1.261 6 K HN 0.565 nan 8.250 nan 0.000 0.445 7 F N 3.514 123.471 119.950 0.013 0.000 2.128 7 F HA 0.104 4.631 4.527 0.000 0.000 0.295 7 F C 0.487 176.339 175.800 0.087 0.000 1.100 7 F CA 1.197 59.242 58.000 0.074 0.000 1.260 7 F CB 0.336 39.426 39.000 0.149 0.000 1.009 7 F HN 0.518 nan 8.300 nan 0.000 0.476 8 A N -1.030 121.810 122.820 0.033 0.000 2.529 8 A HA 0.677 4.997 4.320 0.000 0.000 0.296 8 A C -0.733 176.803 177.584 -0.079 0.000 1.205 8 A CA -0.075 51.907 52.037 -0.092 0.000 0.671 8 A CB 0.436 19.405 19.000 -0.050 0.000 1.301 8 A HN 0.228 nan 8.150 nan 0.000 0.450 9 S N -0.577 115.070 115.700 -0.088 0.000 2.751 9 S HA 0.626 5.097 4.470 0.000 0.000 0.310 9 S C -0.459 174.088 174.600 -0.089 0.000 1.128 9 S CA -0.646 57.506 58.200 -0.080 0.000 0.931 9 S CB 0.802 63.973 63.200 -0.049 0.000 1.177 9 S HN 1.084 nan 8.310 nan 0.000 0.530 10 K N 0.310 120.672 120.400 -0.062 0.000 2.504 10 K HA 0.057 4.377 4.320 0.000 0.000 0.278 10 K C -0.812 175.779 176.600 -0.015 0.000 1.025 10 K CA 0.365 56.623 56.287 -0.049 0.000 1.093 10 K CB -0.805 31.684 32.500 -0.019 0.000 0.873 10 K HN 0.558 nan 8.250 nan 0.000 0.483 11 E N 2.551 122.739 120.200 -0.020 0.000 1.867 11 E HA -0.288 4.062 4.350 0.000 0.000 0.164 11 E C -0.906 175.793 176.600 0.165 0.000 1.355 11 E CA 1.361 57.803 56.400 0.069 0.000 0.575 11 E CB -1.904 27.880 29.700 0.140 0.000 1.037 11 E HN 0.725 nan 8.360 nan 0.000 0.286 12 Y N -1.951 118.380 120.300 0.052 0.000 4.907 12 Y HA -0.305 4.245 4.550 -0.000 0.000 0.246 12 Y C 1.649 177.556 175.900 0.011 0.000 0.968 12 Y CA 1.625 59.752 58.100 0.045 0.000 1.961 12 Y CB -1.477 37.016 38.460 0.055 0.000 1.487 12 Y HN 0.896 nan 8.280 nan 0.000 0.575 13 G N -1.304 107.546 108.800 0.082 0.000 2.168 13 G HA2 -0.077 3.883 3.960 0.000 0.000 0.197 13 G HA3 -0.077 3.883 3.960 0.000 0.000 0.197 13 G C -0.458 174.476 174.900 0.057 0.000 0.997 13 G CA -0.236 44.895 45.100 0.052 0.000 0.658 13 G HN 0.641 nan 8.290 nan 0.000 0.513 14 V N 1.359 121.316 119.914 0.073 0.000 2.409 14 V HA 0.663 4.783 4.120 0.000 0.000 0.290 14 V C 0.026 176.154 176.094 0.057 0.000 1.017 14 V CA -0.227 62.109 62.300 0.060 0.000 0.841 14 V CB 1.669 33.527 31.823 0.059 0.000 1.003 14 V HN 0.230 nan 8.190 nan 0.000 0.426 15 T N 6.587 121.170 114.554 0.049 0.000 2.779 15 T HA 0.661 5.011 4.350 0.000 0.000 0.280 15 T C -0.273 174.453 174.700 0.044 0.000 0.987 15 T CA -0.125 62.003 62.100 0.048 0.000 0.966 15 T CB 0.622 69.518 68.868 0.048 0.000 0.933 15 T HN 0.406 nan 8.240 nan 0.000 0.442 16 I N 3.629 124.224 120.570 0.042 0.000 2.336 16 I HA 0.524 4.694 4.170 0.000 0.000 0.292 16 I C 1.306 177.445 176.117 0.036 0.000 0.991 16 I CA -0.362 60.960 61.300 0.036 0.000 1.227 16 I CB 1.046 39.066 38.000 0.032 0.000 1.366 16 I HN 0.874 nan 8.210 nan 0.000 0.466 17 G N 5.516 114.338 108.800 0.036 0.000 2.596 17 G HA2 -0.310 3.650 3.960 0.000 0.000 0.295 17 G HA3 -0.310 3.650 3.960 0.000 0.000 0.295 17 G C -0.149 174.775 174.900 0.039 0.000 1.240 17 G CA 0.518 45.639 45.100 0.036 0.000 0.985 17 G HN 0.874 nan 8.290 nan 0.000 0.555 18 E N -1.362 118.857 120.200 0.033 0.000 2.647 18 E HA 0.469 4.819 4.350 0.000 0.000 0.320 18 E C -0.708 175.900 176.600 0.014 0.000 0.951 18 E CA -0.054 56.364 56.400 0.031 0.000 0.809 18 E CB 0.529 30.248 29.700 0.032 0.000 1.295 18 E HN 0.617 nan 8.360 nan 0.000 0.407 19 S N 3.133 118.841 115.700 0.013 0.000 2.610 19 S HA 0.620 5.090 4.470 0.000 0.000 0.273 19 S C -0.308 174.273 174.600 -0.032 0.000 1.274 19 S CA -0.674 57.525 58.200 -0.003 0.000 1.023 19 S CB 0.804 64.009 63.200 0.008 0.000 0.962 19 S HN 0.536 nan 8.310 nan 0.000 0.523 20 R N 0.678 121.147 120.500 -0.053 0.000 2.799 20 R HA 0.690 5.030 4.340 0.000 0.000 0.270 20 R C -1.830 174.419 176.300 -0.085 0.000 1.010 20 R CA -0.862 55.176 56.100 -0.104 0.000 0.916 20 R CB 0.945 31.172 30.300 -0.121 0.000 1.228 20 R HN 0.530 nan 8.270 nan 0.000 0.469 21 I N 2.408 122.909 120.570 -0.115 0.000 2.466 21 I HA 0.373 4.543 4.170 0.000 0.000 0.289 21 I C -0.344 175.716 176.117 -0.095 0.000 1.026 21 I CA -1.289 59.963 61.300 -0.081 0.000 1.078 21 I CB 2.172 40.136 38.000 -0.060 0.000 1.249 21 I HN 0.441 nan 8.210 nan 0.000 0.429 22 I N 5.796 126.332 120.570 -0.058 0.000 2.331 22 I HA 0.226 4.396 4.170 0.000 0.000 0.292 22 I C -0.721 175.394 176.117 -0.003 0.000 0.998 22 I CA -0.549 60.725 61.300 -0.042 0.000 1.267 22 I CB 0.917 38.901 38.000 -0.028 0.000 1.386 22 I HN 0.524 nan 8.210 nan 0.000 0.476 23 Y N 8.288 128.521 120.300 -0.112 0.000 2.342 23 Y HA 0.436 4.986 4.550 0.000 0.000 0.338 23 Y C -2.295 173.581 175.900 -0.040 0.000 0.965 23 Y CA -2.254 55.811 58.100 -0.058 0.000 1.159 23 Y CB 1.722 40.145 38.460 -0.061 0.000 1.157 23 Y HN 0.387 nan 8.280 nan 0.000 0.486 24 P HA 0.058 nan 4.420 nan 0.000 0.276 24 P C -0.647 176.713 177.300 0.100 0.000 1.264 24 P CA -0.219 62.865 63.100 -0.026 0.000 0.769 24 P CB 0.655 32.295 31.700 -0.099 0.000 0.840 25 L N 4.217 125.536 121.223 0.160 0.000 2.559 25 L HA -0.039 4.301 4.340 0.000 0.000 0.282 25 L C 0.384 177.352 176.870 0.163 0.000 1.232 25 L CA 0.875 55.838 54.840 0.206 0.000 0.885 25 L CB -0.654 41.469 42.059 0.108 0.000 1.131 25 L HN 0.519 nan 8.230 nan 0.000 0.498 26 D N 2.804 123.326 120.400 0.203 0.000 2.704 26 D HA -0.240 4.400 4.640 0.000 0.000 0.232 26 D C -0.001 176.343 176.300 0.073 0.000 1.183 26 D CA 0.951 55.027 54.000 0.126 0.000 0.647 26 D CB -1.020 39.827 40.800 0.078 0.000 1.013 26 D HN 0.773 nan 8.370 nan 0.000 0.415 27 A N -0.224 122.630 122.820 0.057 0.000 2.279 27 A HA 0.724 5.044 4.320 0.000 0.000 0.303 27 A C 1.520 179.103 177.584 -0.002 0.000 1.108 27 A CA 0.164 52.172 52.037 -0.050 0.000 0.830 27 A CB 1.295 20.171 19.000 -0.207 0.000 1.106 27 A HN 0.252 nan 8.150 nan 0.000 0.493 28 A N 1.003 123.811 122.820 -0.019 0.000 1.917 28 A HA 0.371 4.691 4.320 0.000 0.000 0.219 28 A C 1.282 178.892 177.584 0.044 0.000 1.182 28 A CA 2.059 54.101 52.037 0.008 0.000 0.633 28 A CB -0.596 18.398 19.000 -0.010 0.000 0.819 28 A HN 2.487 nan 8.150 nan 0.000 0.448 29 G N -2.696 106.089 108.800 -0.025 0.000 2.404 29 G HA2 0.520 4.481 3.960 0.000 0.000 0.298 29 G HA3 0.520 4.481 3.960 0.000 0.000 0.298 29 G C -0.782 174.048 174.900 -0.117 0.000 1.577 29 G CA -0.153 44.956 45.100 0.015 0.000 0.847 29 G HN 1.320 nan 8.290 nan 0.000 0.598 30 V N -0.706 119.142 119.914 -0.110 0.000 2.837 30 V HA 0.911 5.031 4.120 0.000 0.000 0.310 30 V C 0.411 176.507 176.094 0.003 0.000 1.059 30 V CA -1.097 61.145 62.300 -0.096 0.000 1.004 30 V CB 1.697 33.438 31.823 -0.136 0.000 1.045 30 V HN 0.815 nan 8.190 nan 0.000 0.465 31 M N 2.713 122.304 119.600 -0.016 0.000 2.508 31 M HA 0.714 5.194 4.480 0.000 0.000 0.327 31 M C -1.264 175.035 176.300 -0.002 0.000 1.160 31 M CA -0.780 54.517 55.300 -0.005 0.000 0.980 31 M CB 2.228 34.817 32.600 -0.018 0.000 1.693 31 M HN 0.581 nan 8.290 nan 0.000 0.452 32 V N 0.938 120.853 119.914 0.003 0.000 2.638 32 V HA 0.311 4.431 4.120 0.000 0.000 0.306 32 V C -0.228 175.867 176.094 0.001 0.000 1.052 32 V CA -0.808 61.496 62.300 0.006 0.000 0.885 32 V CB 1.944 33.779 31.823 0.020 0.000 0.999 32 V HN 0.930 nan 8.190 nan 0.000 0.424 33 S N 2.873 118.575 115.700 0.003 0.000 2.564 33 S HA 0.578 5.048 4.470 0.000 0.000 0.278 33 S C -0.560 174.050 174.600 0.017 0.000 1.333 33 S CA -0.120 58.083 58.200 0.006 0.000 1.048 33 S CB 0.933 64.137 63.200 0.007 0.000 0.900 33 S HN 0.602 nan 8.310 nan 0.000 0.505 34 V N 5.204 125.132 119.914 0.024 0.000 2.733 34 V HA 0.581 4.701 4.120 0.000 0.000 0.306 34 V C -0.667 175.457 176.094 0.049 0.000 1.084 34 V CA -0.702 61.623 62.300 0.040 0.000 0.905 34 V CB 2.176 34.029 31.823 0.051 0.000 1.010 34 V HN 0.914 nan 8.190 nan 0.000 0.424 35 K N 3.698 124.125 120.400 0.045 0.000 2.468 35 K HA 0.510 4.831 4.320 0.000 0.000 0.252 35 K C -1.050 175.566 176.600 0.026 0.000 0.932 35 K CA -0.736 55.573 56.287 0.037 0.000 0.794 35 K CB 1.645 34.159 32.500 0.025 0.000 1.241 35 K HN 0.647 nan 8.250 nan 0.000 0.428 36 N N 2.071 120.780 118.700 0.014 0.000 2.462 36 N HA 0.056 4.796 4.740 0.000 0.000 0.242 36 N C 0.406 175.883 175.510 -0.055 0.000 1.010 36 N CA -0.192 52.844 53.050 -0.023 0.000 0.939 36 N CB 1.307 39.774 38.487 -0.034 0.000 1.127 36 N HN 0.644 nan 8.380 nan 0.000 0.509 37 T N -0.420 114.099 114.554 -0.058 0.000 2.985 37 T HA -0.009 4.341 4.350 0.000 0.000 0.266 37 T C 0.717 175.347 174.700 -0.117 0.000 1.076 37 T CA 0.451 62.514 62.100 -0.060 0.000 1.135 37 T CB -0.100 68.752 68.868 -0.027 0.000 0.890 37 T HN 0.342 nan 8.240 nan 0.000 0.480 38 Q N 3.187 122.848 119.800 -0.230 0.000 2.428 38 Q HA 0.159 4.499 4.340 0.000 0.000 0.276 38 Q C -0.260 175.529 176.000 -0.350 0.000 1.059 38 Q CA 0.198 55.729 55.803 -0.453 0.000 0.923 38 Q CB 0.135 28.193 28.738 -1.133 0.000 1.283 38 Q HN 0.666 nan 8.270 nan 0.000 0.447 39 D N 0.077 120.337 120.400 -0.234 0.000 3.179 39 D HA 0.288 4.928 4.640 0.000 0.000 0.267 39 D C -0.591 175.761 176.300 0.087 0.000 1.348 39 D CA -0.392 53.577 54.000 -0.052 0.000 0.897 39 D CB -0.747 40.076 40.800 0.038 0.000 1.062 39 D HN 0.418 nan 8.370 nan 0.000 0.494 40 Y N -4.473 115.838 120.300 0.019 0.000 2.641 40 Y HA 0.620 5.170 4.550 0.000 0.000 0.333 40 Y C -3.215 172.696 175.900 0.018 0.000 1.174 40 Y CA -3.196 54.915 58.100 0.018 0.000 1.057 40 Y CB 0.193 38.668 38.460 0.024 0.000 1.322 40 Y HN -0.272 nan 8.280 nan 0.000 0.457 41 P HA 0.328 nan 4.420 nan 0.000 0.272 41 P C -1.012 176.334 177.300 0.077 0.000 1.223 41 P CA -0.255 62.880 63.100 0.057 0.000 0.784 41 P CB 1.245 32.973 31.700 0.047 0.000 0.923 42 V N 2.833 122.752 119.914 0.009 0.000 2.789 42 V HA 0.354 4.474 4.120 0.000 0.000 0.311 42 V C -0.368 175.726 176.094 0.001 0.000 1.073 42 V CA -0.779 61.539 62.300 0.030 0.000 0.921 42 V CB 2.038 33.867 31.823 0.010 0.000 1.009 42 V HN 0.348 nan 8.190 nan 0.000 0.426 43 L N 4.657 125.893 121.223 0.022 0.000 2.309 43 L HA 0.714 5.054 4.340 0.000 0.000 0.282 43 L C -0.844 176.054 176.870 0.048 0.000 1.036 43 L CA 0.062 54.908 54.840 0.010 0.000 0.806 43 L CB 1.246 43.312 42.059 0.012 0.000 1.220 43 L HN 0.595 nan 8.230 nan 0.000 0.429 44 I N 4.191 124.806 120.570 0.075 0.000 2.436 44 I HA 0.419 4.589 4.170 0.000 0.000 0.289 44 I C -0.805 175.385 176.117 0.122 0.000 1.010 44 I CA -0.016 61.352 61.300 0.112 0.000 1.098 44 I CB 1.687 39.785 38.000 0.162 0.000 1.266 44 I HN 0.706 nan 8.210 nan 0.000 0.434 45 Q N 5.934 125.796 119.800 0.103 0.000 2.327 45 Q HA 0.633 4.973 4.340 0.000 0.000 0.270 45 Q C -1.713 174.352 176.000 0.109 0.000 1.022 45 Q CA -0.483 55.381 55.803 0.102 0.000 0.773 45 Q CB 1.444 30.234 28.738 0.087 0.000 1.251 45 Q HN 0.677 nan 8.270 nan 0.000 0.457 46 S N 3.811 119.574 115.700 0.105 0.000 2.503 46 S HA 0.741 5.211 4.470 0.000 0.000 0.301 46 S C -0.707 173.950 174.600 0.095 0.000 1.087 46 S CA -0.708 57.556 58.200 0.107 0.000 1.042 46 S CB 1.744 64.996 63.200 0.088 0.000 1.043 46 S HN 0.650 nan 8.310 nan 0.000 0.489 47 R N 0.881 121.453 120.500 0.120 0.000 2.734 47 R HA 0.488 4.828 4.340 0.000 0.000 0.271 47 R C -1.611 174.707 176.300 0.030 0.000 1.021 47 R CA -0.755 55.356 56.100 0.020 0.000 0.893 47 R CB 1.098 31.346 30.300 -0.087 0.000 1.244 47 R HN 0.448 nan 8.270 nan 0.000 0.464 48 I N 2.250 122.760 120.570 -0.101 0.000 2.377 48 I HA 0.378 4.548 4.170 0.000 0.000 0.293 48 I C -0.605 175.404 176.117 -0.181 0.000 0.987 48 I CA -0.480 60.812 61.300 -0.014 0.000 1.185 48 I CB 0.894 38.903 38.000 0.014 0.000 1.341 48 I HN 0.517 nan 8.210 nan 0.000 0.455 49 Y N 2.711 123.082 120.300 0.119 0.000 2.630 49 Y HA 0.512 5.062 4.550 0.000 0.000 0.337 49 Y C 0.103 176.114 175.900 0.186 0.000 1.051 49 Y CA -0.854 57.319 58.100 0.121 0.000 1.121 49 Y CB 1.584 40.087 38.460 0.071 0.000 1.299 49 Y HN 0.424 nan 8.280 nan 0.000 0.498 50 D N 0.335 120.937 120.400 0.337 0.000 2.787 50 D HA 0.193 4.834 4.640 0.000 0.000 0.246 50 D C -0.265 176.197 176.300 0.271 0.000 1.150 50 D CA -0.287 53.889 54.000 0.294 0.000 0.864 50 D CB 1.784 42.703 40.800 0.199 0.000 1.481 50 D HN 0.770 nan 8.370 nan 0.000 0.509 51 E N 1.649 122.035 120.200 0.310 0.000 2.472 51 E HA -0.149 4.202 4.350 0.000 0.000 0.200 51 E C 0.760 177.478 176.600 0.195 0.000 1.046 51 E CA 0.506 57.047 56.400 0.236 0.000 0.871 51 E CB 0.263 30.160 29.700 0.328 0.000 0.806 51 E HN 0.258 nan 8.360 nan 0.000 0.533 52 N N 0.083 118.895 118.700 0.187 0.000 2.205 52 N HA -0.011 4.729 4.740 0.000 0.000 0.201 52 N C -0.587 174.991 175.510 0.113 0.000 1.128 52 N CA 0.166 53.303 53.050 0.145 0.000 0.867 52 N CB 0.501 39.074 38.487 0.144 0.000 0.996 52 N HN -0.171 nan 8.380 nan 0.000 0.503 53 K N 0.640 121.114 120.400 0.123 0.000 2.208 53 K HA 0.273 4.593 4.320 0.000 0.000 0.247 53 K C -0.326 176.335 176.600 0.103 0.000 0.953 53 K CA -0.530 55.816 56.287 0.099 0.000 0.837 53 K CB 1.465 34.023 32.500 0.096 0.000 1.131 53 K HN 0.162 nan 8.250 nan 0.000 0.431 54 E N 1.550 121.797 120.200 0.079 0.000 2.404 54 E HA 0.001 4.351 4.350 0.000 0.000 0.261 54 E C 0.790 177.457 176.600 0.111 0.000 1.074 54 E CA 0.155 56.603 56.400 0.079 0.000 0.917 54 E CB 0.839 30.572 29.700 0.054 0.000 0.965 54 E HN 0.325 nan 8.360 nan 0.000 0.433 55 K N 1.732 122.216 120.400 0.139 0.000 2.057 55 K HA -0.204 4.116 4.320 0.000 0.000 0.207 55 K C 2.016 178.708 176.600 0.152 0.000 1.049 55 K CA 1.604 58.034 56.287 0.238 0.000 0.931 55 K CB -0.022 32.615 32.500 0.228 0.000 0.714 55 K HN 0.578 nan 8.250 nan 0.000 0.440 56 E N 1.581 121.836 120.200 0.091 0.000 2.153 56 E HA -0.112 4.238 4.350 0.000 0.000 0.194 56 E C 0.339 176.952 176.600 0.021 0.000 0.988 56 E CA 0.831 57.263 56.400 0.054 0.000 0.811 56 E CB -0.116 29.609 29.700 0.041 0.000 0.746 56 E HN 0.141 nan 8.360 nan 0.000 0.466 57 S N 0.704 116.417 115.700 0.022 0.000 2.572 57 S HA 0.120 4.590 4.470 0.000 0.000 0.279 57 S C -0.017 174.572 174.600 -0.019 0.000 1.341 57 S CA -0.781 57.422 58.200 0.006 0.000 1.043 57 S CB 1.295 64.505 63.200 0.016 0.000 0.887 57 S HN 0.129 nan 8.310 nan 0.000 0.516 58 E N 0.870 121.059 120.200 -0.020 0.000 2.366 58 E HA 0.266 4.616 4.350 0.000 0.000 0.266 58 E C -0.506 176.086 176.600 -0.014 0.000 1.051 58 E CA -0.162 56.219 56.400 -0.031 0.000 0.884 58 E CB 0.611 30.297 29.700 -0.023 0.000 1.006 58 E HN 0.639 nan 8.360 nan 0.000 0.417 59 D N 2.897 123.289 120.400 -0.012 0.000 2.175 59 D HA 0.147 4.787 4.640 0.000 0.000 0.248 59 D C -1.663 174.682 176.300 0.076 0.000 1.047 59 D CA -1.935 52.097 54.000 0.054 0.000 0.883 59 D CB 1.486 42.331 40.800 0.074 0.000 1.180 59 D HN 0.152 nan 8.370 nan 0.000 0.438 60 P HA -0.137 nan 4.420 nan 0.000 0.218 60 P C 0.044 177.345 177.300 0.002 0.000 1.150 60 P CA 1.101 64.236 63.100 0.058 0.000 0.841 60 P CB 0.078 31.851 31.700 0.120 0.000 0.784 61 F N -0.917 119.043 119.950 0.017 0.000 2.379 61 F HA 0.339 4.866 4.527 0.000 0.000 0.332 61 F C 0.723 176.492 175.800 -0.051 0.000 1.096 61 F CA -0.571 57.393 58.000 -0.060 0.000 1.105 61 F CB 1.113 40.031 39.000 -0.137 0.000 1.189 61 F HN -0.326 nan 8.300 nan 0.000 0.515 62 V N 1.222 121.196 119.914 0.101 0.000 2.971 62 V HA 0.845 4.965 4.120 0.000 0.000 0.309 62 V C -1.440 174.697 176.094 0.073 0.000 1.130 62 V CA -0.900 61.436 62.300 0.060 0.000 0.964 62 V CB 1.473 33.304 31.823 0.014 0.000 1.029 62 V HN 0.495 nan 8.190 nan 0.000 0.427 63 V N 1.814 121.760 119.914 0.055 0.000 2.769 63 V HA 0.844 4.964 4.120 0.000 0.000 0.312 63 V C 0.180 176.292 176.094 0.030 0.000 1.058 63 V CA -0.336 61.996 62.300 0.053 0.000 0.952 63 V CB 1.847 33.703 31.823 0.055 0.000 1.019 63 V HN 1.105 nan 8.190 nan 0.000 0.445 64 T N 3.732 118.294 114.554 0.014 0.000 2.971 64 T HA 0.524 4.874 4.350 0.000 0.000 0.304 64 T C -2.919 171.746 174.700 -0.058 0.000 1.038 64 T CA -0.860 61.234 62.100 -0.010 0.000 1.007 64 T CB 2.358 71.220 68.868 -0.011 0.000 1.055 64 T HN 0.505 nan 8.240 nan 0.000 0.451 65 P HA 0.324 nan 4.420 nan 0.000 0.277 65 P C -2.025 175.295 177.300 0.034 0.000 1.240 65 P CA -1.577 61.513 63.100 -0.017 0.000 0.798 65 P CB 0.455 32.149 31.700 -0.011 0.000 0.979 66 P HA 0.096 nan 4.420 nan 0.000 0.245 66 P C -0.317 177.039 177.300 0.094 0.000 1.206 66 P CA 0.884 64.022 63.100 0.063 0.000 0.781 66 P CB 0.505 32.233 31.700 0.046 0.000 0.994 67 L N 0.096 121.397 121.223 0.130 0.000 2.562 67 L HA 0.523 4.863 4.340 0.000 0.000 0.266 67 L C -1.731 175.292 176.870 0.254 0.000 0.949 67 L CA -0.901 54.028 54.840 0.148 0.000 0.879 67 L CB 1.805 43.925 42.059 0.101 0.000 1.278 67 L HN -0.158 nan 8.230 nan 0.000 0.404 68 F N 4.783 124.751 119.950 0.030 0.000 2.623 68 F HA 0.434 4.962 4.527 0.000 0.000 0.323 68 F C -0.618 175.199 175.800 0.029 0.000 1.158 68 F CA -0.621 57.396 58.000 0.028 0.000 1.030 68 F CB 1.339 40.356 39.000 0.027 0.000 1.280 68 F HN 0.539 nan 8.300 nan 0.000 0.474 69 R N 6.205 126.300 120.500 -0.674 0.000 2.265 69 R HA 0.593 4.933 4.340 0.000 0.000 0.314 69 R C -1.996 173.833 176.300 -0.785 0.000 1.053 69 R CA -0.518 55.275 56.100 -0.512 0.000 0.931 69 R CB 1.156 31.264 30.300 -0.320 0.000 1.024 69 R HN 0.763 nan 8.270 nan 0.000 0.457 70 L N 4.755 125.768 121.223 -0.350 0.000 2.325 70 L HA 0.353 4.693 4.340 0.000 0.000 0.281 70 L C -0.709 176.105 176.870 -0.092 0.000 1.004 70 L CA -0.439 54.294 54.840 -0.177 0.000 0.823 70 L CB 1.545 43.632 42.059 0.046 0.000 1.236 70 L HN 0.645 nan 8.230 nan 0.000 0.415 71 D N 2.849 123.209 120.400 -0.065 0.000 2.384 71 D HA 0.314 4.954 4.640 0.000 0.000 0.244 71 D C -0.040 176.243 176.300 -0.027 0.000 1.251 71 D CA 0.265 54.244 54.000 -0.034 0.000 0.961 71 D CB 1.025 41.815 40.800 -0.017 0.000 1.116 71 D HN 0.753 nan 8.370 nan 0.000 0.484 72 A N 1.236 124.043 122.820 -0.022 0.000 2.566 72 A HA -0.012 4.309 4.320 0.000 0.000 0.245 72 A C 0.902 178.468 177.584 -0.031 0.000 1.056 72 A CA 0.247 52.259 52.037 -0.041 0.000 0.757 72 A CB -0.038 18.958 19.000 -0.007 0.000 0.979 72 A HN 0.588 nan 8.150 nan 0.000 0.508 73 K N -0.327 120.044 120.400 -0.050 0.000 3.495 73 K HA -0.153 4.167 4.320 0.000 0.000 0.315 73 K C 0.169 176.767 176.600 -0.003 0.000 1.301 73 K CA 1.455 57.726 56.287 -0.026 0.000 0.985 73 K CB -1.137 31.355 32.500 -0.014 0.000 1.244 73 K HN 0.884 nan 8.250 nan 0.000 0.433 74 Q N 0.983 120.787 119.800 0.006 0.000 2.368 74 Q HA 0.155 4.495 4.340 0.000 0.000 0.237 74 Q C 0.864 176.894 176.000 0.050 0.000 0.987 74 Q CA 0.289 56.114 55.803 0.035 0.000 0.896 74 Q CB 1.085 29.854 28.738 0.053 0.000 1.241 74 Q HN 0.309 nan 8.270 nan 0.000 0.485 75 Q N 1.095 120.933 119.800 0.064 0.000 2.496 75 Q HA 0.618 4.958 4.340 0.000 0.000 0.286 75 Q C -1.258 174.797 176.000 0.091 0.000 1.103 75 Q CA -0.881 54.963 55.803 0.069 0.000 0.813 75 Q CB 2.079 30.841 28.738 0.040 0.000 1.444 75 Q HN 0.542 nan 8.270 nan 0.000 0.443 76 N N -0.954 117.787 118.700 0.068 0.000 2.591 76 N HA 0.399 5.139 4.740 0.000 0.000 0.263 76 N C -1.800 173.681 175.510 -0.049 0.000 1.308 76 N CA -0.345 52.706 53.050 0.002 0.000 0.837 76 N CB 2.410 40.883 38.487 -0.025 0.000 1.548 76 N HN 0.566 nan 8.380 nan 0.000 0.493 77 S N 1.110 116.753 115.700 -0.095 0.000 2.480 77 S HA 0.532 5.002 4.470 0.000 0.000 0.286 77 S C -0.358 174.176 174.600 -0.111 0.000 1.180 77 S CA -0.654 57.500 58.200 -0.077 0.000 1.075 77 S CB 0.231 63.395 63.200 -0.061 0.000 0.996 77 S HN 0.340 nan 8.310 nan 0.000 0.487 78 L N 3.299 124.485 121.223 -0.062 0.000 2.325 78 L HA 0.529 4.869 4.340 0.000 0.000 0.279 78 L C 0.591 177.450 176.870 -0.017 0.000 1.054 78 L CA -0.695 54.116 54.840 -0.048 0.000 0.804 78 L CB 0.777 42.831 42.059 -0.008 0.000 1.200 78 L HN 0.393 nan 8.230 nan 0.000 0.436 79 R N 3.223 123.718 120.500 -0.008 0.000 2.346 79 R HA 0.592 4.932 4.340 0.000 0.000 0.311 79 R C -0.899 175.444 176.300 0.073 0.000 0.983 79 R CA -0.622 55.494 56.100 0.026 0.000 0.880 79 R CB 1.757 32.064 30.300 0.012 0.000 1.100 79 R HN 0.523 nan 8.270 nan 0.000 0.453 80 I N 2.124 122.777 120.570 0.138 0.000 2.378 80 I HA 0.440 4.610 4.170 0.000 0.000 0.291 80 I C -0.180 176.136 176.117 0.332 0.000 0.992 80 I CA -0.569 60.868 61.300 0.228 0.000 1.154 80 I CB 1.932 40.105 38.000 0.289 0.000 1.315 80 I HN 0.567 nan 8.210 nan 0.000 0.448 81 A N 5.708 128.650 122.820 0.204 0.000 2.393 81 A HA 0.465 4.785 4.320 0.000 0.000 0.306 81 A C -0.763 176.683 177.584 -0.230 0.000 1.050 81 A CA -0.599 51.501 52.037 0.106 0.000 0.724 81 A CB 1.659 20.686 19.000 0.046 0.000 1.248 81 A HN 0.721 nan 8.150 nan 0.000 0.424 82 Q N 2.145 121.670 119.800 -0.459 0.000 2.344 82 Q HA 0.492 4.832 4.340 0.000 0.000 0.253 82 Q C 0.009 175.796 176.000 -0.355 0.000 1.050 82 Q CA -0.206 55.056 55.803 -0.902 0.000 0.912 82 Q CB 0.714 28.913 28.738 -0.899 0.000 1.258 82 Q HN 0.878 nan 8.270 nan 0.000 0.443 83 A N 4.213 126.862 122.820 -0.286 0.000 3.091 83 A HA 0.395 4.715 4.320 0.000 0.000 0.264 83 A C 0.936 178.447 177.584 -0.121 0.000 1.673 83 A CA 0.119 52.071 52.037 -0.142 0.000 1.362 83 A CB -0.823 18.119 19.000 -0.098 0.000 1.137 83 A HN 1.073 nan 8.150 nan 0.000 0.617 84 G N 1.382 110.115 108.800 -0.111 0.000 2.359 84 G HA2 -0.024 3.936 3.960 0.000 0.000 0.278 84 G HA3 -0.024 3.936 3.960 0.000 0.000 0.278 84 G C 0.692 175.532 174.900 -0.100 0.000 0.872 84 G CA 0.509 45.560 45.100 -0.082 0.000 1.185 84 G HN 1.333 nan 8.290 nan 0.000 0.474 85 G N -1.641 107.089 108.800 -0.116 0.000 2.653 85 G HA2 0.506 4.466 3.960 0.000 0.000 0.265 85 G HA3 0.506 4.466 3.960 0.000 0.000 0.265 85 G C 0.010 174.727 174.900 -0.305 0.000 1.237 85 G CA 0.104 45.058 45.100 -0.243 0.000 0.946 85 G HN 1.122 nan 8.290 nan 0.000 0.522 86 V N 0.497 120.114 119.914 -0.495 0.000 2.357 86 V HA 0.685 4.806 4.120 0.000 0.000 0.284 86 V C -1.197 174.570 176.094 -0.544 0.000 1.018 86 V CA -0.713 61.374 62.300 -0.354 0.000 0.841 86 V CB 0.318 32.024 31.823 -0.194 0.000 0.991 86 V HN 0.470 nan 8.190 nan 0.000 0.437 87 F N 5.548 125.505 119.950 0.011 0.000 2.563 87 F HA 0.663 5.190 4.527 0.000 0.000 0.316 87 F C -1.836 173.967 175.800 0.005 0.000 1.076 87 F CA -2.146 55.867 58.000 0.021 0.000 0.921 87 F CB 1.644 40.675 39.000 0.051 0.000 1.209 87 F HN 0.386 nan 8.300 nan 0.000 0.462 88 P HA 0.245 nan 4.420 nan 0.000 0.266 88 P C 0.409 177.747 177.300 0.062 0.000 1.195 88 P CA -0.008 63.144 63.100 0.087 0.000 0.768 88 P CB 0.680 32.412 31.700 0.053 0.000 0.838 89 R N 2.314 122.828 120.500 0.023 0.000 2.223 89 R HA -0.039 4.301 4.340 0.000 0.000 0.198 89 R C 1.231 177.507 176.300 -0.039 0.000 0.984 89 R CA 1.454 57.556 56.100 0.003 0.000 1.018 89 R CB -1.228 nan 30.300 nan 0.000 0.945 89 R HN 0.757 nan 8.270 nan 0.000 0.479 90 D N 0.579 120.948 120.400 -0.052 0.000 2.240 90 D HA -0.060 4.580 4.640 0.000 0.000 0.206 90 D C 0.632 176.838 176.300 -0.156 0.000 0.963 90 D CA 0.876 54.822 54.000 -0.089 0.000 0.863 90 D CB 0.066 40.824 40.800 -0.070 0.000 0.973 90 D HN 0.614 nan 8.370 nan 0.000 0.501 91 K N -0.024 120.286 120.400 -0.150 0.000 2.395 91 K HA 0.451 4.771 4.320 0.000 0.000 0.245 91 K C -0.452 176.035 176.600 -0.189 0.000 1.017 91 K CA -0.844 55.309 56.287 -0.224 0.000 0.852 91 K CB 2.026 34.406 32.500 -0.201 0.000 1.311 91 K HN -0.240 nan 8.250 nan 0.000 0.452 92 E N 0.579 120.649 120.200 -0.216 0.000 2.392 92 E HA 0.157 4.507 4.350 0.000 0.000 0.259 92 E C -0.710 175.936 176.600 0.077 0.000 1.108 92 E CA -0.205 56.155 56.400 -0.067 0.000 0.916 92 E CB 1.334 31.068 29.700 0.057 0.000 0.989 92 E HN 0.416 nan 8.360 nan 0.000 0.432 93 S N 1.031 116.751 115.700 0.033 0.000 2.513 93 S HA 0.420 4.890 4.470 0.000 0.000 0.299 93 S C -1.283 173.183 174.600 -0.222 0.000 1.087 93 S CA -0.715 57.497 58.200 0.020 0.000 1.012 93 S CB 1.106 64.260 63.200 -0.077 0.000 1.044 93 S HN 0.313 nan 8.310 nan 0.000 0.485 94 L N 3.374 124.415 121.223 -0.303 0.000 2.296 94 L HA 0.737 5.077 4.340 0.000 0.000 0.286 94 L C -0.589 176.012 176.870 -0.447 0.000 1.023 94 L CA -0.042 54.393 54.840 -0.676 0.000 0.812 94 L CB 0.860 42.214 42.059 -1.175 0.000 1.223 94 L HN 0.448 nan 8.230 nan 0.000 0.421 95 K N 3.219 123.288 120.400 -0.552 0.000 2.331 95 K HA 0.746 5.066 4.320 0.000 0.000 0.238 95 K C -1.944 174.377 176.600 -0.465 0.000 1.058 95 K CA -0.162 55.911 56.287 -0.356 0.000 0.871 95 K CB 1.359 33.583 32.500 -0.461 0.000 1.292 95 K HN 0.559 nan 8.250 nan 0.000 0.470 96 W N 1.398 122.633 121.300 -0.108 0.000 3.042 96 W HA 0.382 5.042 4.660 0.000 0.000 0.337 96 W C -1.338 175.194 176.519 0.022 0.000 1.086 96 W CA -0.613 56.708 57.345 -0.042 0.000 1.236 96 W CB 1.059 30.530 29.460 0.018 0.000 1.381 96 W HN 0.227 nan 8.180 nan 0.000 0.472 97 L N 4.597 125.950 121.223 0.217 0.000 2.265 97 L HA 0.713 5.053 4.340 0.000 0.000 0.288 97 L C -0.724 176.279 176.870 0.220 0.000 1.058 97 L CA -0.093 54.852 54.840 0.176 0.000 0.809 97 L CB 0.163 42.274 42.059 0.087 0.000 1.179 97 L HN 0.483 nan 8.230 nan 0.000 0.429 98 c N 4.447 123.193 118.600 0.243 0.000 2.417 98 c HA 0.737 5.307 4.570 0.000 0.000 0.324 98 c C -0.295 173.886 174.090 0.151 0.000 1.240 98 c CA -0.867 55.570 56.329 0.180 0.000 1.632 98 c CB 1.383 43.988 42.510 0.159 0.000 2.241 98 c HN 0.624 nan 8.230 nan 0.000 0.499 99 V N 3.542 123.519 119.914 0.105 0.000 2.409 99 V HA 0.392 4.512 4.120 0.000 0.000 0.290 99 V C -0.167 175.972 176.094 0.076 0.000 1.017 99 V CA -0.518 61.840 62.300 0.095 0.000 0.841 99 V CB 1.306 33.181 31.823 0.087 0.000 1.003 99 V HN 0.831 nan 8.190 nan 0.000 0.426 100 K N 3.241 123.687 120.400 0.077 0.000 2.183 100 K HA 0.698 5.018 4.320 0.000 0.000 0.274 100 K C 0.400 177.039 176.600 0.064 0.000 1.009 100 K CA -0.268 56.055 56.287 0.059 0.000 0.888 100 K CB 1.498 34.030 32.500 0.054 0.000 1.078 100 K HN 0.824 nan 8.250 nan 0.000 0.459 101 G N 4.040 112.877 108.800 0.061 0.000 2.425 101 G HA2 0.604 4.564 3.960 0.000 0.000 0.302 101 G HA3 0.604 4.564 3.960 0.000 0.000 0.302 101 G C -0.537 174.399 174.900 0.060 0.000 1.159 101 G CA -0.732 44.407 45.100 0.066 0.000 0.865 101 G HN 0.746 nan 8.290 nan 0.000 0.515 102 I N -1.329 119.276 120.570 0.059 0.000 3.004 102 I HA 0.561 4.732 4.170 0.000 0.000 0.305 102 I C -2.505 173.645 176.117 0.056 0.000 1.312 102 I CA -2.509 58.819 61.300 0.047 0.000 0.992 102 I CB 2.053 40.070 38.000 0.029 0.000 1.282 102 I HN 0.324 nan 8.210 nan 0.000 0.449 127 G N 2.925 111.735 108.800 0.017 0.000 2.362 127 G HA2 0.460 4.420 3.960 0.000 0.000 0.288 127 G HA3 0.460 4.420 3.960 0.000 0.000 0.288 127 G C -1.546 173.380 174.900 0.044 0.000 1.305 127 G CA -0.001 45.114 45.100 0.025 0.000 0.910 127 G HN 1.196 nan 8.290 nan 0.000 0.518 128 V N 0.388 120.336 119.914 0.057 0.000 2.481 128 V HA 0.673 4.793 4.120 0.000 0.000 0.286 128 V C -0.191 176.001 176.094 0.164 0.000 1.042 128 V CA -0.527 61.823 62.300 0.082 0.000 0.928 128 V CB 1.444 33.305 31.823 0.063 0.000 0.986 128 V HN 0.777 nan 8.190 nan 0.000 0.462 129 F N 4.188 124.121 119.950 -0.029 0.000 2.427 129 F HA 0.715 5.242 4.527 0.000 0.000 0.348 129 F C -0.625 175.144 175.800 -0.053 0.000 1.125 129 F CA -0.843 57.137 58.000 -0.034 0.000 0.989 129 F CB 1.521 40.500 39.000 -0.035 0.000 1.165 129 F HN 0.313 nan 8.300 nan 0.000 0.442 130 V N 5.847 125.907 119.914 0.243 0.000 2.483 130 V HA 0.337 4.457 4.120 0.000 0.000 0.295 130 V C -0.667 175.322 176.094 -0.176 0.000 1.035 130 V CA -0.612 61.625 62.300 -0.104 0.000 0.896 130 V CB 1.692 33.465 31.823 -0.084 0.000 0.986 130 V HN 0.714 nan 8.190 nan 0.000 0.447 131 Q N 3.497 123.054 119.800 -0.404 0.000 2.341 131 Q HA 0.526 4.866 4.340 0.000 0.000 0.268 131 Q C -1.598 174.216 176.000 -0.309 0.000 1.013 131 Q CA -0.330 55.312 55.803 -0.268 0.000 0.798 131 Q CB 2.093 30.627 28.738 -0.341 0.000 1.253 131 Q HN 0.663 nan 8.270 nan 0.000 0.457 132 F N 1.446 121.358 119.950 -0.064 0.000 2.391 132 F HA 0.479 5.006 4.527 -0.000 0.000 0.359 132 F C 0.380 176.187 175.800 0.010 0.000 1.122 132 F CA -0.710 57.264 58.000 -0.044 0.000 1.120 132 F CB 1.268 40.260 39.000 -0.013 0.000 1.142 132 F HN 0.466 nan 8.300 nan 0.000 0.483 133 A N 5.935 128.828 122.820 0.122 0.000 2.277 133 A HA 0.654 4.974 4.320 0.000 0.000 0.318 133 A C -0.357 177.274 177.584 0.077 0.000 1.339 133 A CA -0.578 51.509 52.037 0.084 0.000 0.875 133 A CB -0.241 18.774 19.000 0.025 0.000 1.158 133 A HN 0.749 nan 8.150 nan 0.000 0.514 134 I N 2.424 123.043 120.570 0.082 0.000 2.379 134 I HA 0.070 4.240 4.170 0.000 0.000 0.290 134 I C 0.351 176.480 176.117 0.019 0.000 1.063 134 I CA -0.170 61.151 61.300 0.036 0.000 1.351 134 I CB 0.734 38.759 38.000 0.042 0.000 1.410 134 I HN 0.636 nan 8.210 nan 0.000 0.505 135 N N 5.755 124.450 118.700 -0.009 0.000 2.527 135 N HA 0.117 4.857 4.740 0.000 0.000 0.236 135 N C -0.676 174.818 175.510 -0.026 0.000 0.999 135 N CA -0.340 52.699 53.050 -0.018 0.000 0.935 135 N CB 0.344 38.802 38.487 -0.048 0.000 1.132 135 N HN 0.432 nan 8.380 nan 0.000 0.511 136 N N 3.360 122.063 118.700 0.005 0.000 2.426 136 N HA 0.286 5.026 4.740 0.000 0.000 0.257 136 N C -1.439 174.098 175.510 0.044 0.000 1.002 136 N CA -0.362 52.700 53.050 0.019 0.000 0.942 136 N CB 0.290 38.798 38.487 0.035 0.000 1.112 136 N HN 0.341 nan 8.380 nan 0.000 0.499 137 c N 4.325 122.954 118.600 0.048 0.000 2.417 137 c HA 0.617 5.187 4.570 0.000 0.000 0.324 137 c C 0.416 174.650 174.090 0.241 0.000 1.240 137 c CA -1.093 55.316 56.329 0.132 0.000 1.632 137 c CB -0.144 42.400 42.510 0.057 0.000 2.241 137 c HN 0.724 nan 8.230 nan 0.000 0.499 138 I N 2.189 122.916 120.570 0.261 0.000 2.569 138 I HA 0.401 4.572 4.170 0.000 0.000 0.296 138 I C -0.303 175.856 176.117 0.070 0.000 1.028 138 I CA -0.443 60.964 61.300 0.178 0.000 1.082 138 I CB 1.176 39.219 38.000 0.070 0.000 1.264 138 I HN 0.638 nan 8.210 nan 0.000 0.429 139 K N 5.896 126.160 120.400 -0.227 0.000 2.451 139 K HA 0.177 4.497 4.320 0.000 0.000 0.280 139 K C -0.976 175.343 176.600 -0.468 0.000 1.020 139 K CA -0.171 55.685 56.287 -0.720 0.000 1.008 139 K CB 0.629 32.672 32.500 -0.761 0.000 0.917 139 K HN 0.325 nan 8.250 nan 0.000 0.478 140 L N 5.275 126.167 121.223 -0.551 0.000 2.294 140 L HA 0.252 4.592 4.340 0.000 0.000 0.283 140 L C -1.421 175.138 176.870 -0.519 0.000 1.015 140 L CA -0.669 53.918 54.840 -0.421 0.000 0.831 140 L CB 0.929 42.752 42.059 -0.393 0.000 1.217 140 L HN 0.388 nan 8.230 nan 0.000 0.420 141 L N 6.414 127.400 121.223 -0.395 0.000 2.262 141 L HA 0.427 4.767 4.340 0.000 0.000 0.288 141 L C -0.531 176.180 176.870 -0.266 0.000 1.035 141 L CA -0.187 54.420 54.840 -0.388 0.000 0.820 141 L CB 1.566 43.452 42.059 -0.289 0.000 1.204 141 L HN 0.301 nan 8.230 nan 0.000 0.424 142 V N 6.044 125.769 119.914 -0.314 0.000 2.339 142 V HA 0.377 4.497 4.120 0.000 0.000 0.261 142 V C 0.525 176.539 176.094 -0.133 0.000 1.058 142 V CA -0.580 61.573 62.300 -0.246 0.000 0.897 142 V CB 0.491 32.025 31.823 -0.482 0.000 1.052 142 V HN 0.630 nan 8.190 nan 0.000 0.480 143 R N 6.671 127.139 120.500 -0.053 0.000 2.239 143 R HA 0.402 4.742 4.340 0.000 0.000 0.332 143 R C -2.706 173.579 176.300 -0.027 0.000 0.988 143 R CA -1.948 54.122 56.100 -0.050 0.000 0.859 143 R CB 1.398 31.695 30.300 -0.005 0.000 1.148 143 R HN 0.388 nan 8.270 nan 0.000 0.482 144 P HA 0.018 nan 4.420 nan 0.000 0.266 144 P C -0.518 176.769 177.300 -0.021 0.000 1.195 144 P CA 0.299 63.383 63.100 -0.027 0.000 0.768 144 P CB 0.635 32.303 31.700 -0.053 0.000 0.838 145 N N 1.227 119.928 118.700 0.002 0.000 2.331 145 N HA -0.125 4.615 4.740 0.000 0.000 0.180 145 N C 0.587 176.102 175.510 0.009 0.000 1.019 145 N CA 0.521 53.576 53.050 0.009 0.000 0.881 145 N CB -0.265 38.230 38.487 0.012 0.000 0.972 145 N HN 0.519 nan 8.380 nan 0.000 0.435 146 E N 0.650 120.850 120.200 -0.002 0.000 2.495 146 E HA 0.010 4.360 4.350 0.000 0.000 0.204 146 E C -0.546 176.046 176.600 -0.013 0.000 1.163 146 E CA 0.474 56.872 56.400 -0.003 0.000 0.922 146 E CB -0.098 29.597 29.700 -0.010 0.000 0.918 146 E HN 0.357 nan 8.360 nan 0.000 0.537 147 L N 1.604 122.821 121.223 -0.011 0.000 2.372 147 L HA 0.350 4.690 4.340 0.000 0.000 0.273 147 L C -0.605 176.327 176.870 0.104 0.000 0.989 147 L CA -1.023 53.806 54.840 -0.018 0.000 0.841 147 L CB 1.338 43.292 42.059 -0.175 0.000 1.225 147 L HN -0.020 nan 8.230 nan 0.000 0.414 148 K N 2.070 122.563 120.400 0.154 0.000 2.098 148 K HA 0.904 5.224 4.320 0.000 0.000 0.258 148 K C 0.368 177.164 176.600 0.327 0.000 0.973 148 K CA -0.374 56.032 56.287 0.198 0.000 0.898 148 K CB 1.482 34.064 32.500 0.137 0.000 1.057 148 K HN 0.623 nan 8.250 nan 0.000 0.447 149 G N 0.223 109.175 108.800 0.254 0.000 2.660 149 G HA2 0.011 3.971 3.960 0.000 0.000 0.247 149 G HA3 0.011 3.971 3.960 0.000 0.000 0.247 149 G C -0.689 174.284 174.900 0.121 0.000 1.328 149 G CA -0.456 44.782 45.100 0.230 0.000 0.884 149 G HN 1.207 nan 8.290 nan 0.000 0.531 150 T N -2.682 111.795 114.554 -0.128 0.000 2.883 150 T HA 0.759 5.109 4.350 0.000 0.000 0.296 150 T C -1.791 172.487 174.700 -0.703 0.000 1.117 150 T CA -0.724 61.107 62.100 -0.449 0.000 1.006 150 T CB 2.445 71.219 68.868 -0.156 0.000 1.191 150 T HN 0.374 nan 8.240 nan 0.000 0.508 151 P HA -0.103 nan 4.420 nan 0.000 0.216 151 P C 1.571 178.840 177.300 -0.051 0.000 1.157 151 P CA 0.959 63.837 63.100 -0.369 0.000 0.880 151 P CB -0.255 31.360 31.700 -0.143 0.000 0.791 152 I N -0.522 120.024 120.570 -0.040 0.000 2.141 152 I HA -0.330 3.840 4.170 0.000 0.000 0.243 152 I C 2.150 178.292 176.117 0.042 0.000 1.035 152 I CA 1.889 63.207 61.300 0.031 0.000 1.302 152 I CB -1.285 36.719 38.000 0.006 0.000 1.006 152 I HN 0.063 nan 8.210 nan 0.000 0.413 153 Q N -1.231 118.558 119.800 -0.018 0.000 2.515 153 Q HA -0.040 4.300 4.340 0.000 0.000 0.212 153 Q C 1.203 176.986 176.000 -0.362 0.000 0.970 153 Q CA 0.785 56.490 55.803 -0.162 0.000 0.941 153 Q CB 0.009 28.591 28.738 -0.260 0.000 0.998 153 Q HN 0.514 nan 8.270 nan 0.000 0.518 154 F N -1.722 118.211 119.950 -0.028 0.000 2.784 154 F HA 0.324 4.851 4.527 0.000 0.000 0.323 154 F C 1.895 177.701 175.800 0.010 0.000 1.085 154 F CA 0.014 58.016 58.000 0.004 0.000 1.196 154 F CB 0.103 39.124 39.000 0.034 0.000 1.053 154 F HN -0.019 nan 8.300 nan 0.000 0.578 155 A N 0.685 123.611 122.820 0.177 0.000 2.009 155 A HA -0.332 3.988 4.320 0.000 0.000 0.222 155 A C 2.061 179.655 177.584 0.017 0.000 1.175 155 A CA 2.476 54.629 52.037 0.194 0.000 0.651 155 A CB -0.671 18.510 19.000 0.302 0.000 0.815 155 A HN 0.422 nan 8.150 nan 0.000 0.459 156 E N 0.623 120.636 120.200 -0.312 0.000 2.150 156 E HA -0.154 4.196 4.350 0.000 0.000 0.193 156 E C 1.367 177.979 176.600 0.020 0.000 0.985 156 E CA 1.620 57.736 56.400 -0.474 0.000 0.814 156 E CB -0.367 29.149 29.700 -0.307 0.000 0.752 156 E HN 0.548 nan 8.360 nan 0.000 0.466 157 N N 0.291 119.032 118.700 0.068 0.000 2.512 157 N HA 0.006 4.746 4.740 0.000 0.000 0.183 157 N C -0.090 175.449 175.510 0.048 0.000 1.073 157 N CA 0.271 53.376 53.050 0.091 0.000 0.911 157 N CB -0.147 38.428 38.487 0.146 0.000 0.964 157 N HN 0.258 nan 8.380 nan 0.000 0.447 158 L N 1.385 122.614 121.223 0.011 0.000 2.540 158 L HA 0.012 4.352 4.340 0.000 0.000 0.276 158 L C 0.643 177.374 176.870 -0.232 0.000 1.212 158 L CA 0.161 54.836 54.840 -0.276 0.000 0.893 158 L CB 0.206 41.880 42.059 -0.642 0.000 1.138 158 L HN 0.150 nan 8.230 nan 0.000 0.491 159 S N 1.822 117.282 115.700 -0.400 0.000 2.599 159 S HA 0.722 5.192 4.470 0.000 0.000 0.294 159 S C -1.310 172.974 174.600 -0.525 0.000 1.094 159 S CA -0.893 57.176 58.200 -0.217 0.000 0.931 159 S CB 1.719 64.887 63.200 -0.054 0.000 1.093 159 S HN 0.458 nan 8.310 nan 0.000 0.488 160 W N 0.382 121.663 121.300 -0.032 0.000 2.882 160 W HA 0.820 5.480 4.660 0.001 0.000 0.345 160 W C -0.110 176.404 176.519 -0.009 0.000 1.125 160 W CA -0.610 56.711 57.345 -0.039 0.000 1.167 160 W CB 1.881 31.318 29.460 -0.037 0.000 1.431 160 W HN 0.898 nan 8.180 nan 0.000 0.543 161 K N 0.565 121.094 120.400 0.215 0.000 2.598 161 K HA 0.578 4.899 4.320 0.000 0.000 0.271 161 K C -2.160 174.487 176.600 0.079 0.000 0.947 161 K CA -0.606 55.748 56.287 0.112 0.000 0.854 161 K CB 1.888 34.414 32.500 0.044 0.000 1.401 161 K HN 0.306 nan 8.250 nan 0.000 0.415 162 V N 2.318 122.273 119.914 0.068 0.000 2.555 162 V HA 0.571 4.691 4.120 0.000 0.000 0.302 162 V C -1.093 175.023 176.094 0.036 0.000 1.038 162 V CA -0.630 61.700 62.300 0.051 0.000 0.887 162 V CB 1.835 33.714 31.823 0.093 0.000 0.991 162 V HN 0.761 nan 8.190 nan 0.000 0.434 163 D N 2.214 122.624 120.400 0.017 0.000 2.927 163 D HA 0.476 5.116 4.640 0.000 0.000 0.219 163 D C 0.678 176.975 176.300 -0.005 0.000 1.248 163 D CA 0.369 54.371 54.000 0.002 0.000 0.861 163 D CB 2.008 42.797 40.800 -0.018 0.000 1.677 163 D HN 0.896 nan 8.370 nan 0.000 0.511 164 G N 1.563 110.362 108.800 -0.002 0.000 2.449 164 G HA2 -0.054 3.906 3.960 0.000 0.000 0.304 164 G HA3 -0.054 3.906 3.960 0.000 0.000 0.304 164 G C 1.044 175.945 174.900 0.001 0.000 0.962 164 G CA 1.225 46.321 45.100 -0.006 0.000 0.943 164 G HN 1.407 nan 8.290 nan 0.000 0.514 165 G N -1.641 107.171 108.800 0.019 0.000 2.249 165 G HA2 -0.283 3.677 3.960 0.000 0.000 0.273 165 G HA3 -0.283 3.677 3.960 0.000 0.000 0.273 165 G C 0.237 175.156 174.900 0.030 0.000 1.036 165 G CA 1.137 46.259 45.100 0.036 0.000 0.824 165 G HN 0.985 nan 8.290 nan 0.000 0.504 166 K N -1.009 119.397 120.400 0.011 0.000 2.318 166 K HA 0.677 4.997 4.320 0.000 0.000 0.249 166 K C -0.538 176.067 176.600 0.008 0.000 0.942 166 K CA -1.219 55.070 56.287 0.003 0.000 0.808 166 K CB 2.268 34.738 32.500 -0.049 0.000 1.189 166 K HN 0.113 nan 8.250 nan 0.000 0.428 167 L N 3.556 124.801 121.223 0.037 0.000 2.276 167 L HA 0.434 4.774 4.340 0.000 0.000 0.286 167 L C -1.055 175.924 176.870 0.182 0.000 1.061 167 L CA -0.009 54.846 54.840 0.025 0.000 0.807 167 L CB 0.459 42.431 42.059 -0.145 0.000 1.177 167 L HN 0.507 nan 8.230 nan 0.000 0.429 168 I N 5.462 126.111 120.570 0.131 0.000 2.406 168 I HA 0.562 4.732 4.170 0.000 0.000 0.290 168 I C -0.128 175.963 176.117 -0.044 0.000 0.999 168 I CA -0.705 60.622 61.300 0.046 0.000 1.124 168 I CB 1.741 39.713 38.000 -0.046 0.000 1.289 168 I HN 0.781 nan 8.210 nan 0.000 0.441 169 A N 5.187 127.892 122.820 -0.191 0.000 2.288 169 A HA 0.583 4.903 4.320 0.000 0.000 0.320 169 A C -0.440 176.884 177.584 -0.435 0.000 1.217 169 A CA -0.455 51.153 52.037 -0.715 0.000 0.840 169 A CB 0.978 19.390 19.000 -0.981 0.000 1.179 169 A HN 0.722 nan 8.150 nan 0.000 0.504 170 E N 2.277 122.189 120.200 -0.480 0.000 2.175 170 E HA 0.384 4.734 4.350 0.000 0.000 0.278 170 E C -0.775 175.646 176.600 -0.298 0.000 0.969 170 E CA -0.373 55.854 56.400 -0.288 0.000 0.796 170 E CB 0.899 30.474 29.700 -0.209 0.000 1.104 170 E HN 0.471 nan 8.360 nan 0.000 0.395 171 N N 5.666 124.250 118.700 -0.195 0.000 2.569 171 N HA 0.308 5.048 4.740 0.000 0.000 0.254 171 N C -2.243 173.200 175.510 -0.111 0.000 1.004 171 N CA -2.368 50.589 53.050 -0.156 0.000 0.904 171 N CB 1.632 40.034 38.487 -0.142 0.000 1.165 171 N HN 0.355 nan 8.380 nan 0.000 0.513 172 P HA 0.013 nan 4.420 nan 0.000 0.245 172 P C 0.114 177.386 177.300 -0.047 0.000 1.212 172 P CA 0.256 63.329 63.100 -0.045 0.000 0.774 172 P CB 0.125 31.823 31.700 -0.003 0.000 0.999 173 S N 0.580 116.237 115.700 -0.071 0.000 2.672 173 S HA 0.377 4.847 4.470 0.000 0.000 0.276 173 S C -1.626 172.815 174.600 -0.266 0.000 1.207 173 S CA -1.433 56.658 58.200 -0.181 0.000 1.002 173 S CB 1.087 64.169 63.200 -0.197 0.000 0.998 173 S HN -0.125 nan 8.310 nan 0.000 0.542 174 P HA 0.163 nan 4.420 nan 0.000 0.242 174 P C -0.471 176.465 177.300 -0.607 0.000 1.197 174 P CA 0.436 63.239 63.100 -0.495 0.000 0.765 174 P CB -0.228 31.107 31.700 -0.609 0.000 0.936 175 F N -1.280 118.476 119.950 -0.324 0.000 2.523 175 F HA 0.385 4.912 4.527 0.000 0.000 0.329 175 F C 0.836 176.532 175.800 -0.174 0.000 1.061 175 F CA -1.248 56.640 58.000 -0.187 0.000 0.967 175 F CB 0.532 39.445 39.000 -0.146 0.000 1.218 175 F HN -0.293 nan 8.300 nan 0.000 0.480 176 Y N 2.391 122.716 120.300 0.041 0.000 2.442 176 Y HA 0.194 4.744 4.550 0.000 0.000 0.330 176 Y C 0.372 176.293 175.900 0.035 0.000 1.129 176 Y CA -0.239 57.835 58.100 -0.042 0.000 1.365 176 Y CB 0.477 38.818 38.460 -0.199 0.000 1.233 176 Y HN 0.190 nan 8.280 nan 0.000 0.529 177 M N 4.070 123.768 119.600 0.164 0.000 2.289 177 M HA 0.160 4.640 4.480 0.000 0.000 0.354 177 M C -0.660 175.758 176.300 0.198 0.000 1.210 177 M CA -0.169 55.230 55.300 0.165 0.000 1.174 177 M CB -0.339 32.332 32.600 0.120 0.000 1.297 177 M HN 0.616 nan 8.290 nan 0.000 0.423 178 N N 3.242 122.048 118.700 0.177 0.000 2.498 178 N HA 0.204 4.944 4.740 0.000 0.000 0.277 178 N C -0.304 175.304 175.510 0.164 0.000 1.208 178 N CA -0.022 53.120 53.050 0.153 0.000 1.029 178 N CB 0.270 38.805 38.487 0.080 0.000 1.403 178 N HN 0.557 nan 8.380 nan 0.000 0.500 179 I N 0.667 121.353 120.570 0.193 0.000 2.648 179 I HA 0.010 4.180 4.170 0.000 0.000 0.284 179 I C 1.487 177.707 176.117 0.172 0.000 1.153 179 I CA 0.326 61.758 61.300 0.221 0.000 1.426 179 I CB 0.939 39.093 38.000 0.257 0.000 1.381 179 I HN 0.593 nan 8.210 nan 0.000 0.571 180 G N 5.294 114.196 108.800 0.170 0.000 3.146 180 G HA2 0.127 4.087 3.960 0.000 0.000 0.238 180 G HA3 0.127 4.087 3.960 0.000 0.000 0.238 180 G C 0.151 175.118 174.900 0.112 0.000 1.022 180 G CA 0.014 45.188 45.100 0.123 0.000 0.880 180 G HN 0.582 nan 8.290 nan 0.000 0.533 181 E N 0.210 120.494 120.200 0.139 0.000 2.287 181 E HA 0.479 4.829 4.350 0.000 0.000 0.274 181 E C -2.195 174.484 176.600 0.131 0.000 0.896 181 E CA -0.608 55.857 56.400 0.108 0.000 0.788 181 E CB 2.418 32.168 29.700 0.084 0.000 1.244 181 E HN 0.039 nan 8.360 nan 0.000 0.408 182 L N 3.503 124.768 121.223 0.069 0.000 2.438 182 L HA 0.546 4.886 4.340 0.000 0.000 0.270 182 L C -1.093 175.773 176.870 -0.007 0.000 0.972 182 L CA -0.172 54.680 54.840 0.021 0.000 0.831 182 L CB 2.003 44.009 42.059 -0.087 0.000 1.273 182 L HN 0.568 nan 8.230 nan 0.000 0.405 183 T N 1.294 115.844 114.554 -0.006 0.000 2.893 183 T HA 0.650 5.000 4.350 0.000 0.000 0.293 183 T C -1.132 173.603 174.700 0.059 0.000 1.027 183 T CA -0.479 61.629 62.100 0.015 0.000 0.988 183 T CB 1.377 70.249 68.868 0.007 0.000 1.043 183 T HN 0.338 nan 8.240 nan 0.000 0.461 184 F N 2.642 122.522 119.950 -0.115 0.000 2.445 184 F HA 0.615 5.142 4.527 0.000 0.000 0.348 184 F C 0.858 176.620 175.800 -0.063 0.000 1.125 184 F CA -0.598 57.333 58.000 -0.114 0.000 0.983 184 F CB 0.762 39.697 39.000 -0.107 0.000 1.198 184 F HN 1.266 nan 8.300 nan 0.000 0.436 185 G N 4.260 112.848 108.800 -0.354 0.000 2.370 185 G HA2 0.124 4.084 3.960 0.000 0.000 0.293 185 G HA3 0.124 4.084 3.960 0.000 0.000 0.293 185 G C 1.139 175.941 174.900 -0.163 0.000 0.992 185 G CA 0.724 45.630 45.100 -0.323 0.000 1.247 185 G HN 2.193 nan 8.290 nan 0.000 0.505 186 G N -0.366 108.378 108.800 -0.093 0.000 2.412 186 G HA2 -0.362 3.598 3.960 0.000 0.000 0.252 186 G HA3 -0.362 3.598 3.960 0.000 0.000 0.252 186 G C 0.715 175.596 174.900 -0.032 0.000 1.038 186 G CA 1.179 46.245 45.100 -0.055 0.000 0.628 186 G HN 1.004 nan 8.290 nan 0.000 0.531 187 K N 1.614 121.996 120.400 -0.030 0.000 2.316 187 K HA 0.409 4.729 4.320 0.000 0.000 0.289 187 K C 0.521 177.139 176.600 0.030 0.000 1.070 187 K CA 0.145 56.435 56.287 0.005 0.000 0.928 187 K CB 1.433 33.942 32.500 0.015 0.000 1.039 187 K HN 0.308 nan 8.250 nan 0.000 0.480 188 S N 4.489 120.203 115.700 0.024 0.000 2.537 188 S HA 0.140 4.610 4.470 0.000 0.000 0.286 188 S C 0.234 174.856 174.600 0.038 0.000 1.299 188 S CA -0.547 57.670 58.200 0.027 0.000 1.067 188 S CB 0.108 63.323 63.200 0.025 0.000 0.864 188 S HN 0.321 nan 8.310 nan 0.000 0.494 189 I N 5.854 126.437 120.570 0.022 0.000 2.441 189 I HA 0.377 4.548 4.170 0.000 0.000 0.295 189 I C -2.244 173.899 176.117 0.044 0.000 0.994 189 I CA -2.848 58.467 61.300 0.025 0.000 1.144 189 I CB 0.786 38.759 38.000 -0.045 0.000 1.314 189 I HN 0.454 nan 8.210 nan 0.000 0.445 190 P HA -0.013 nan 4.420 nan 0.000 0.256 190 P C 0.169 177.601 177.300 0.220 0.000 1.173 190 P CA 0.310 63.500 63.100 0.150 0.000 0.768 190 P CB 0.147 31.950 31.700 0.173 0.000 0.758 191 S N 3.484 119.291 115.700 0.177 0.000 2.573 191 S HA 0.166 4.636 4.470 0.000 0.000 0.277 191 S C -0.105 174.702 174.600 0.345 0.000 1.346 191 S CA 0.028 58.361 58.200 0.223 0.000 1.034 191 S CB 0.655 63.941 63.200 0.143 0.000 0.879 191 S HN 0.587 nan 8.310 nan 0.000 0.528 192 H N 0.226 119.457 119.070 0.268 0.000 2.947 192 H HA 0.380 4.936 4.556 0.000 0.000 0.290 192 H C -1.346 173.910 175.328 -0.120 0.000 1.430 192 H CA -0.705 55.274 56.048 -0.116 0.000 1.189 192 H CB 1.235 30.674 29.762 -0.538 0.000 1.875 192 H HN 0.818 nan 8.280 nan 0.000 0.568 193 Y N 0.400 120.395 120.300 -0.509 0.000 2.458 193 Y HA 0.541 5.091 4.550 0.000 0.000 0.322 193 Y C -0.413 175.435 175.900 -0.086 0.000 1.259 193 Y CA -1.380 56.615 58.100 -0.175 0.000 1.302 193 Y CB 0.542 38.910 38.460 -0.154 0.000 1.314 193 Y HN 0.183 nan 8.280 nan 0.000 0.509 194 I N 3.066 123.824 120.570 0.313 0.000 2.382 194 I HA 0.315 4.485 4.170 0.000 0.000 0.286 194 I C -2.784 173.385 176.117 0.086 0.000 1.002 194 I CA -2.593 58.827 61.300 0.201 0.000 1.135 194 I CB 1.126 39.163 38.000 0.061 0.000 1.288 194 I HN 0.450 nan 8.210 nan 0.000 0.448 195 P HA 0.213 nan 4.420 nan 0.000 0.271 195 P C -2.622 174.426 177.300 -0.420 0.000 1.218 195 P CA -1.286 61.573 63.100 -0.401 0.000 0.780 195 P CB -0.022 31.648 31.700 -0.050 0.000 0.901 196 P HA 0.019 nan 4.420 nan 0.000 0.272 196 P C -0.113 177.033 177.300 -0.257 0.000 1.223 196 P CA -0.013 62.846 63.100 -0.402 0.000 0.784 196 P CB 0.270 31.693 31.700 -0.462 0.000 0.923 197 K N -1.227 119.061 120.400 -0.187 0.000 3.100 197 K HA -0.153 4.167 4.320 0.000 0.000 0.261 197 K C 0.431 176.967 176.600 -0.107 0.000 0.920 197 K CA 0.714 56.923 56.287 -0.130 0.000 0.683 197 K CB -1.563 30.865 32.500 -0.120 0.000 1.349 197 K HN 0.599 nan 8.250 nan 0.000 0.473 198 S N -1.318 114.317 115.700 -0.108 0.000 2.790 198 S HA 0.631 5.101 4.470 0.000 0.000 0.292 198 S C -0.915 173.649 174.600 -0.060 0.000 1.197 198 S CA -0.039 58.119 58.200 -0.070 0.000 0.851 198 S CB 1.992 65.162 63.200 -0.050 0.000 1.217 198 S HN 0.327 nan 8.310 nan 0.000 0.526 199 T N -1.123 113.418 114.554 -0.022 0.000 2.888 199 T HA 0.728 5.078 4.350 0.000 0.000 0.288 199 T C -1.552 173.202 174.700 0.090 0.000 1.063 199 T CA -0.655 61.428 62.100 -0.029 0.000 1.010 199 T CB 1.631 70.446 68.868 -0.089 0.000 1.214 199 T HN 0.709 nan 8.240 nan 0.000 0.533 200 W N 0.362 121.541 121.300 -0.201 0.000 3.138 200 W HA 0.620 5.280 4.660 -0.000 0.000 0.331 200 W C -1.736 174.562 176.519 -0.368 0.000 1.166 200 W CA -1.139 56.025 57.345 -0.300 0.000 1.212 200 W CB 2.164 31.412 29.460 -0.354 0.000 1.399 200 W HN 1.073 nan 8.180 nan 0.000 0.514 201 A N 5.342 127.431 122.820 -1.219 0.000 2.256 201 A HA 0.629 4.949 4.320 0.000 0.000 0.317 201 A C -1.567 175.558 177.584 -0.764 0.000 1.318 201 A CA -0.406 51.182 52.037 -0.749 0.000 0.894 201 A CB 0.027 18.683 19.000 -0.575 0.000 1.165 201 A HN 0.424 nan 8.150 nan 0.000 0.525 202 F N 1.457 121.348 119.950 -0.100 0.000 2.394 202 F HA 0.276 4.803 4.527 0.000 0.000 0.340 202 F C 0.555 176.343 175.800 -0.020 0.000 1.105 202 F CA -0.146 57.873 58.000 0.032 0.000 1.124 202 F CB 1.041 40.128 39.000 0.146 0.000 1.145 202 F HN 0.496 nan 8.300 nan 0.000 0.505 203 D N 2.581 123.088 120.400 0.177 0.000 2.399 203 D HA 0.268 4.908 4.640 0.000 0.000 0.241 203 D C -0.111 176.272 176.300 0.139 0.000 1.133 203 D CA 0.201 54.268 54.000 0.111 0.000 0.890 203 D CB 0.808 41.658 40.800 0.084 0.000 1.201 203 D HN 0.288 nan 8.370 nan 0.000 0.432 204 L N 2.293 123.579 121.223 0.105 0.000 2.334 204 L HA 0.510 4.850 4.340 0.000 0.000 0.270 204 L C -1.605 175.327 176.870 0.103 0.000 1.018 204 L CA -1.456 53.458 54.840 0.124 0.000 0.811 204 L CB 1.088 43.231 42.059 0.140 0.000 1.271 204 L HN 0.389 nan 8.230 nan 0.000 0.443 211 A N 1.673 124.495 122.820 0.005 0.000 2.423 211 A HA 0.991 5.311 4.320 0.000 0.000 0.304 211 A C 0.430 177.996 177.584 -0.030 0.000 1.104 211 A CA -0.679 51.363 52.037 0.009 0.000 0.757 211 A CB 1.739 20.786 19.000 0.079 0.000 1.313 211 A HN 0.788 nan 8.150 nan 0.000 0.423 212 R N 0.565 121.006 120.500 -0.099 0.000 2.720 212 R HA 0.565 4.905 4.340 0.000 0.000 0.100 212 R C -0.645 175.622 176.300 -0.056 0.000 1.008 212 R CA -0.368 55.635 56.100 -0.161 0.000 0.823 212 R CB 0.154 30.263 30.300 -0.319 0.000 0.714 212 R HN 0.601 nan 8.270 nan 0.000 0.365 213 N N -0.429 118.176 118.700 -0.158 0.000 2.308 213 N HA 0.387 5.127 4.740 0.000 0.000 0.283 213 N C -1.947 173.635 175.510 0.120 0.000 1.105 213 N CA -0.586 52.474 53.050 0.016 0.000 0.840 213 N CB 2.682 41.144 38.487 -0.043 0.000 1.633 213 N HN 0.364 nan 8.380 nan 0.000 0.476 214 V N 1.049 121.030 119.914 0.110 0.000 2.555 214 V HA 0.736 4.856 4.120 0.000 0.000 0.302 214 V C -0.335 175.763 176.094 0.005 0.000 1.038 214 V CA -0.716 61.573 62.300 -0.019 0.000 0.887 214 V CB 1.484 33.002 31.823 -0.509 0.000 0.991 214 V HN 0.662 nan 8.190 nan 0.000 0.434 215 S N 3.429 119.136 115.700 0.012 0.000 2.571 215 S HA 0.832 5.302 4.470 0.000 0.000 0.284 215 S C -1.572 173.127 174.600 0.166 0.000 1.128 215 S CA -0.602 57.619 58.200 0.035 0.000 0.970 215 S CB 1.164 64.346 63.200 -0.030 0.000 1.039 215 S HN 0.888 nan 8.310 nan 0.000 0.485 216 W N 3.155 124.468 121.300 0.020 0.000 3.118 216 W HA 0.815 5.475 4.660 -0.000 0.000 0.328 216 W C -1.600 175.015 176.519 0.161 0.000 1.239 216 W CA -1.010 56.387 57.345 0.087 0.000 1.176 216 W CB 0.753 30.312 29.460 0.164 0.000 1.433 216 W HN 0.547 nan 8.180 nan 0.000 0.562 217 R N 3.191 123.879 120.500 0.314 0.000 2.621 217 R HA 0.600 4.940 4.340 0.000 0.000 0.284 217 R C -0.071 176.430 176.300 0.334 0.000 0.998 217 R CA -0.961 55.283 56.100 0.240 0.000 0.895 217 R CB 2.516 32.879 30.300 0.104 0.000 1.195 217 R HN 0.714 nan 8.270 nan 0.000 0.450 218 I N -0.502 120.269 120.570 0.334 0.000 3.078 218 I HA 0.515 4.685 4.170 0.000 0.000 0.318 218 I C -0.318 175.898 176.117 0.164 0.000 1.016 218 I CA -0.867 60.590 61.300 0.262 0.000 1.130 218 I CB 0.991 39.151 38.000 0.268 0.000 1.397 218 I HN 0.457 nan 8.210 nan 0.000 0.570 219 I N 3.252 123.898 120.570 0.127 0.000 2.331 219 I HA 0.204 4.374 4.170 0.000 0.000 0.292 219 I C -0.066 176.090 176.117 0.064 0.000 0.998 219 I CA -0.456 60.894 61.300 0.083 0.000 1.267 219 I CB 0.959 38.999 38.000 0.067 0.000 1.386 219 I HN 0.744 nan 8.210 nan 0.000 0.476 220 N N 3.982 122.711 118.700 0.049 0.000 2.431 220 N HA 0.146 4.886 4.740 0.000 0.000 0.289 220 N C 0.306 175.826 175.510 0.016 0.000 1.277 220 N CA -0.415 52.654 53.050 0.031 0.000 0.972 220 N CB 0.492 38.995 38.487 0.027 0.000 1.143 220 N HN 0.365 nan 8.380 nan 0.000 0.578 221 D N -1.087 119.317 120.400 0.007 0.000 2.149 221 D HA -0.100 4.540 4.640 0.000 0.000 0.201 221 D C 1.118 177.420 176.300 0.003 0.000 0.972 221 D CA 1.247 55.248 54.000 0.002 0.000 0.835 221 D CB -0.323 40.475 40.800 -0.002 0.000 0.966 221 D HN 0.546 nan 8.370 nan 0.000 0.476 222 Q N 0.061 119.863 119.800 0.004 0.000 2.591 222 Q HA 0.150 4.490 4.340 0.000 0.000 0.219 222 Q C 1.362 177.367 176.000 0.008 0.000 0.981 222 Q CA 0.779 56.585 55.803 0.005 0.000 0.945 222 Q CB -0.633 28.107 28.738 0.004 0.000 0.985 222 Q HN 0.339 nan 8.270 nan 0.000 0.542 223 G N -1.089 107.718 108.800 0.010 0.000 2.180 223 G HA2 -0.280 3.680 3.960 0.000 0.000 0.263 223 G HA3 -0.280 3.680 3.960 0.000 0.000 0.263 223 G C 0.471 175.383 174.900 0.020 0.000 0.989 223 G CA 0.107 45.216 45.100 0.015 0.000 0.692 223 G HN 0.651 nan 8.290 nan 0.000 0.526 224 G N -1.246 107.565 108.800 0.018 0.000 2.535 224 G HA2 0.650 4.610 3.960 0.000 0.000 0.303 224 G HA3 0.650 4.610 3.960 0.000 0.000 0.303 224 G C 0.048 174.966 174.900 0.029 0.000 1.237 224 G CA -1.031 44.080 45.100 0.019 0.000 0.986 224 G HN 0.568 nan 8.290 nan 0.000 0.494 225 L N 0.407 121.646 121.223 0.027 0.000 2.312 225 L HA 0.264 4.604 4.340 0.000 0.000 0.281 225 L C 0.431 177.317 176.870 0.026 0.000 1.070 225 L CA -0.758 54.104 54.840 0.037 0.000 0.805 225 L CB 1.377 43.456 42.059 0.032 0.000 1.174 225 L HN 0.466 nan 8.230 nan 0.000 0.434 226 D N 1.512 121.940 120.400 0.047 0.000 2.356 226 D HA 0.092 4.732 4.640 0.000 0.000 0.258 226 D C 0.117 176.398 176.300 -0.031 0.000 1.279 226 D CA -0.310 53.711 54.000 0.035 0.000 1.016 226 D CB 0.637 41.503 40.800 0.110 0.000 1.107 226 D HN 0.420 nan 8.370 nan 0.000 0.544 227 R N -0.081 120.358 120.500 -0.101 0.000 2.738 227 R HA 0.331 4.672 4.340 0.000 0.000 0.268 227 R C -0.199 175.890 176.300 -0.351 0.000 1.062 227 R CA -0.692 55.259 56.100 -0.248 0.000 1.158 227 R CB 0.116 30.195 30.300 -0.369 0.000 1.046 227 R HN 0.279 nan 8.270 nan 0.000 0.493 228 L N 2.260 123.263 121.223 -0.367 0.000 2.367 228 L HA 0.253 4.594 4.340 0.000 0.000 0.275 228 L C -1.189 175.300 176.870 -0.635 0.000 1.129 228 L CA 0.215 54.828 54.840 -0.377 0.000 0.839 228 L CB 0.217 42.131 42.059 -0.242 0.000 1.133 228 L HN 0.531 nan 8.230 nan 0.000 0.453 229 Y N 2.705 122.638 120.300 -0.612 0.000 2.524 229 Y HA 0.649 5.199 4.550 0.000 0.000 0.344 229 Y C 0.242 175.675 175.900 -0.777 0.000 1.012 229 Y CA -0.502 57.142 58.100 -0.761 0.000 1.068 229 Y CB 2.291 40.030 38.460 -1.201 0.000 1.249 229 Y HN 0.551 nan 8.280 nan 0.000 0.468 230 S N 1.540 117.072 115.700 -0.280 0.000 2.595 230 S HA 0.782 5.252 4.470 0.000 0.000 0.281 230 S C -1.435 173.203 174.600 0.062 0.000 1.117 230 S CA -0.759 57.371 58.200 -0.117 0.000 0.873 230 S CB 1.412 64.570 63.200 -0.069 0.000 1.108 230 S HN 0.623 nan 8.310 nan 0.000 0.477 231 K N 1.198 121.699 120.400 0.169 0.000 2.587 231 K HA 0.372 4.692 4.320 0.000 0.000 0.276 231 K C -1.675 175.035 176.600 0.183 0.000 0.956 231 K CA -0.835 55.593 56.287 0.235 0.000 0.857 231 K CB 1.217 33.978 32.500 0.436 0.000 1.431 231 K HN 0.518 nan 8.250 nan 0.000 0.420 232 N N 0.502 119.303 118.700 0.169 0.000 2.515 232 N HA 0.544 5.284 4.740 0.000 0.000 0.279 232 N C -0.966 174.659 175.510 0.193 0.000 1.164 232 N CA -0.395 52.747 53.050 0.153 0.000 0.982 232 N CB 1.331 39.885 38.487 0.112 0.000 1.170 232 N HN 0.363 nan 8.380 nan 0.000 0.474 233 V N 0.000 120.032 119.914 0.197 0.000 2.409 233 V HA 0.000 4.120 4.120 0.000 0.000 0.244 233 V CA 0.000 62.434 62.300 0.224 0.000 1.235 233 V CB 0.000 32.016 31.823 0.321 0.000 1.184 233 V HN 0.000 nan 8.190 nan 0.000 0.556