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 2c6z_1_A DATA FIRST_RESID 8 DATA SEQUENCE TFGRATHVVV RALPESLAQQ ALRRTKGDEV DFARAERQHQ LYVGVLGSKL DATA SEQUENCE GLQVVQLPAD ESLPDCVFVE DVAVVCEETA LITRPGAPSR RKEADMMKEA DATA SEQUENCE LEKLQLNIVE MKDENATLDG GDVLFTGREF FVGLSKRTNQ RGAEILADTF DATA SEQUENCE KDYAVSTVPV VDALHLKSFC SMAGPNLIAI GSSESAQKAL KIMQQMSDHR DATA SEQUENCE YDKLTVPDDT AANCIYLNIP SKGHVLLHRT PEEYPESAKV YEKLKDHMLI DATA SEQUENCE PVSNSELEKV DGLLTCSSVL INK 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.768 174.700 0.114 0.000 1.109 8 T CA 0.000 62.162 62.100 0.103 0.000 1.349 8 T CB 0.000 68.907 68.868 0.065 0.000 0.612 9 F N 3.192 123.168 119.950 0.044 0.000 2.578 9 F HA 0.428 5.023 4.527 0.113 0.000 0.376 9 F C 1.393 177.255 175.800 0.103 0.000 1.085 9 F CA 1.528 59.559 58.000 0.051 0.000 1.260 9 F CB 0.093 39.095 39.000 0.003 0.000 1.095 9 F HN 1.018 nan 8.300 nan 0.000 0.573 10 G N 4.102 112.363 108.800 -0.898 0.000 2.179 10 G HA2 -0.260 3.771 3.960 0.118 0.000 0.260 10 G HA3 -0.260 3.771 3.960 0.118 0.000 0.260 10 G C 0.525 175.186 174.900 -0.398 0.000 0.977 10 G CA -0.170 44.502 45.100 -0.712 0.000 0.641 10 G HN 0.673 nan 8.290 nan 0.000 0.533 11 R N 0.685 121.043 120.500 -0.237 0.000 2.590 11 R HA 0.658 5.069 4.340 0.118 0.000 0.274 11 R C 0.377 176.599 176.300 -0.129 0.000 1.061 11 R CA 0.924 56.933 56.100 -0.152 0.000 1.081 11 R CB 1.027 31.285 30.300 -0.070 0.000 0.984 11 R HN 1.048 nan 8.270 nan 0.000 0.448 12 A N 0.695 123.450 122.820 -0.109 0.000 2.572 12 A HA 0.477 4.868 4.320 0.118 0.000 0.295 12 A C 0.427 177.987 177.584 -0.040 0.000 1.072 12 A CA -0.359 51.638 52.037 -0.066 0.000 0.691 12 A CB 1.595 20.544 19.000 -0.085 0.000 1.291 12 A HN 0.717 nan 8.150 nan 0.000 0.404 13 T N -2.442 112.127 114.554 0.024 0.000 2.964 13 T HA 0.369 4.789 4.350 0.118 0.000 0.250 13 T C 0.441 175.073 174.700 -0.114 0.000 0.982 13 T CA 0.497 62.603 62.100 0.010 0.000 0.959 13 T CB -0.120 68.840 68.868 0.153 0.000 1.141 13 T HN 0.691 nan 8.240 nan 0.000 0.494 14 H N -0.391 118.654 119.070 -0.042 0.000 2.928 14 H HA 0.767 5.393 4.556 0.117 0.000 0.371 14 H C -1.690 173.617 175.328 -0.035 0.000 1.186 14 H CA -0.817 55.211 56.048 -0.033 0.000 1.134 14 H CB 2.705 32.455 29.762 -0.020 0.000 1.824 14 H HN 0.122 nan 8.280 nan 0.000 0.554 15 V N 2.339 122.304 119.914 0.085 0.000 2.808 15 V HA 0.288 4.479 4.120 0.118 0.000 0.308 15 V C -1.239 174.891 176.094 0.060 0.000 1.099 15 V CA -0.577 61.751 62.300 0.045 0.000 0.920 15 V CB 2.067 33.885 31.823 -0.008 0.000 1.014 15 V HN 0.473 nan 8.190 nan 0.000 0.425 16 V N 7.050 127.002 119.914 0.063 0.000 2.394 16 V HA 0.722 4.913 4.120 0.118 0.000 0.282 16 V C 0.035 176.179 176.094 0.084 0.000 1.031 16 V CA -0.038 62.301 62.300 0.067 0.000 0.881 16 V CB 1.468 33.325 31.823 0.058 0.000 0.982 16 V HN 0.965 nan 8.190 nan 0.000 0.451 17 V N 2.978 122.947 119.914 0.092 0.000 3.141 17 V HA 0.856 5.047 4.120 0.118 0.000 0.312 17 V C -0.733 175.433 176.094 0.120 0.000 1.157 17 V CA -1.121 61.258 62.300 0.132 0.000 1.041 17 V CB 2.304 34.215 31.823 0.147 0.000 1.071 17 V HN 0.875 nan 8.190 nan 0.000 0.441 18 R N 0.998 121.581 120.500 0.137 0.000 2.604 18 R HA 0.791 5.202 4.340 0.118 0.000 0.281 18 R C -0.327 175.944 176.300 -0.047 0.000 1.020 18 R CA 0.047 56.175 56.100 0.046 0.000 0.899 18 R CB 2.054 32.355 30.300 0.001 0.000 1.205 18 R HN 1.470 nan 8.270 nan 0.000 0.450 19 A N 3.563 126.339 122.820 -0.074 0.000 2.425 19 A HA 0.294 4.685 4.320 0.118 0.000 0.242 19 A C -0.562 176.863 177.584 -0.266 0.000 1.077 19 A CA -0.256 51.660 52.037 -0.201 0.000 0.781 19 A CB 0.165 19.123 19.000 -0.071 0.000 1.020 19 A HN 0.524 nan 8.150 nan 0.000 0.494 20 L N 3.703 124.717 121.223 -0.348 0.000 2.410 20 L HA 0.312 4.723 4.340 0.118 0.000 0.273 20 L C -1.673 175.228 176.870 0.051 0.000 1.152 20 L CA -0.752 53.978 54.840 -0.183 0.000 0.855 20 L CB 0.264 42.215 42.059 -0.181 0.000 1.129 20 L HN 0.510 nan 8.230 nan 0.000 0.463 21 P HA 0.175 nan 4.420 nan 0.000 0.282 21 P C 0.008 177.275 177.300 -0.054 0.000 1.249 21 P CA -0.537 62.571 63.100 0.015 0.000 0.806 21 P CB 1.025 32.701 31.700 -0.040 0.000 0.984 22 E N 0.756 120.801 120.200 -0.259 0.000 2.160 22 E HA -0.165 4.256 4.350 0.118 0.000 0.195 22 E C 1.771 178.047 176.600 -0.540 0.000 0.991 22 E CA 1.820 57.767 56.400 -0.755 0.000 0.810 22 E CB -0.239 29.180 29.700 -0.469 0.000 0.742 22 E HN 0.555 nan 8.360 nan 0.000 0.466 23 S N 1.021 116.567 115.700 -0.257 0.000 2.500 23 S HA -0.140 4.401 4.470 0.118 0.000 0.239 23 S C 1.967 176.502 174.600 -0.108 0.000 0.989 23 S CA 0.517 58.624 58.200 -0.156 0.000 0.951 23 S CB -0.359 62.787 63.200 -0.090 0.000 0.759 23 S HN 0.284 nan 8.310 nan 0.000 0.523 24 L N 1.293 122.464 121.223 -0.086 0.000 2.042 24 L HA -0.068 4.343 4.340 0.118 0.000 0.210 24 L C 2.718 179.610 176.870 0.036 0.000 1.076 24 L CA 1.542 56.394 54.840 0.020 0.000 0.749 24 L CB -0.857 41.262 42.059 0.100 0.000 0.893 24 L HN 0.384 nan 8.230 nan 0.000 0.432 25 A N -0.669 122.142 122.820 -0.015 0.000 1.883 25 A HA -0.284 4.107 4.320 0.118 0.000 0.217 25 A C 2.156 179.750 177.584 0.017 0.000 1.186 25 A CA 2.204 54.265 52.037 0.040 0.000 0.624 25 A CB -0.517 18.479 19.000 -0.006 0.000 0.822 25 A HN 0.696 nan 8.150 nan 0.000 0.444 26 Q N -1.785 118.001 119.800 -0.024 0.000 2.391 26 Q HA 0.065 4.476 4.340 0.118 0.000 0.211 26 Q C 1.661 177.660 176.000 -0.001 0.000 0.908 26 Q CA 0.736 56.532 55.803 -0.012 0.000 0.920 26 Q CB 0.304 29.024 28.738 -0.029 0.000 1.056 26 Q HN 0.769 nan 8.270 nan 0.000 0.523 27 Q N -0.392 119.406 119.800 -0.004 0.000 2.280 27 Q HA 0.298 4.709 4.340 0.118 0.000 0.228 27 Q C 0.022 176.039 176.000 0.028 0.000 0.857 27 Q CA -0.222 55.584 55.803 0.004 0.000 0.939 27 Q CB 1.062 29.793 28.738 -0.012 0.000 1.114 27 Q HN 0.103 nan 8.270 nan 0.000 0.514 28 A N 1.339 124.190 122.820 0.051 0.000 2.445 28 A HA 0.246 4.637 4.320 0.118 0.000 0.242 28 A C 0.055 177.687 177.584 0.080 0.000 1.075 28 A CA -0.280 51.813 52.037 0.093 0.000 0.777 28 A CB 0.118 19.213 19.000 0.159 0.000 1.013 28 A HN 0.307 nan 8.150 nan 0.000 0.493 29 L N 2.295 123.566 121.223 0.080 0.000 2.485 29 L HA 0.339 4.749 4.340 0.118 0.000 0.275 29 L C 0.958 177.849 176.870 0.035 0.000 1.207 29 L CA 0.433 55.301 54.840 0.047 0.000 0.855 29 L CB 0.043 42.124 42.059 0.038 0.000 1.114 29 L HN 0.926 nan 8.230 nan 0.000 0.485 30 R N 2.193 122.703 120.500 0.016 0.000 2.561 30 R HA 0.403 4.814 4.340 0.118 0.000 0.266 30 R C -0.363 175.934 176.300 -0.004 0.000 1.091 30 R CA -0.955 55.148 56.100 0.005 0.000 0.927 30 R CB 1.328 31.642 30.300 0.023 0.000 1.240 30 R HN 0.457 nan 8.270 nan 0.000 0.449 31 R N 0.301 120.792 120.500 -0.016 0.000 2.119 31 R HA 0.086 4.497 4.340 0.118 0.000 0.222 31 R C -0.024 176.274 176.300 -0.003 0.000 1.088 31 R CA 1.176 57.267 56.100 -0.015 0.000 0.984 31 R CB 0.299 30.583 30.300 -0.027 0.000 0.884 31 R HN 0.546 nan 8.270 nan 0.000 0.447 32 T N 1.705 116.262 114.554 0.004 0.000 2.771 32 T HA 0.237 4.658 4.350 0.118 0.000 0.281 32 T C -0.292 174.417 174.700 0.014 0.000 0.982 32 T CA -0.694 61.412 62.100 0.011 0.000 0.978 32 T CB 1.642 70.519 68.868 0.016 0.000 0.930 32 T HN -0.165 nan 8.240 nan 0.000 0.447 33 K N 3.224 123.632 120.400 0.013 0.000 2.535 33 K HA 0.359 4.750 4.320 0.118 0.000 0.242 33 K C 0.785 177.394 176.600 0.016 0.000 1.210 33 K CA -0.318 55.978 56.287 0.015 0.000 1.178 33 K CB 0.465 32.972 32.500 0.011 0.000 1.778 33 K HN 0.766 nan 8.250 nan 0.000 0.372 34 G N 0.343 109.155 108.800 0.020 0.000 2.849 34 G HA2 0.122 4.153 3.960 0.118 0.000 0.174 34 G HA3 0.122 4.153 3.960 0.118 0.000 0.174 34 G C -0.579 174.334 174.900 0.021 0.000 1.370 34 G CA -0.530 44.581 45.100 0.020 0.000 1.040 34 G HN 0.252 nan 8.290 nan 0.000 0.582 35 D N 1.028 121.440 120.400 0.021 0.000 2.525 35 D HA 0.138 4.848 4.640 0.118 0.000 0.235 35 D C 0.952 177.268 176.300 0.028 0.000 1.137 35 D CA 0.359 54.371 54.000 0.021 0.000 0.868 35 D CB 0.664 41.475 40.800 0.018 0.000 1.180 35 D HN 0.518 nan 8.370 nan 0.000 0.465 36 E N 0.731 120.948 120.200 0.027 0.000 2.415 36 E HA 0.078 4.499 4.350 0.118 0.000 0.262 36 E C -0.632 175.996 176.600 0.047 0.000 1.038 36 E CA -0.698 55.723 56.400 0.035 0.000 0.921 36 E CB 0.654 30.373 29.700 0.030 0.000 0.950 36 E HN 0.062 nan 8.360 nan 0.000 0.438 37 V N 3.204 123.156 119.914 0.063 0.000 2.585 37 V HA -0.063 4.128 4.120 0.118 0.000 0.296 37 V C 0.367 176.518 176.094 0.095 0.000 1.035 37 V CA 0.281 62.633 62.300 0.086 0.000 1.084 37 V CB 0.867 32.764 31.823 0.124 0.000 0.953 37 V HN 0.729 nan 8.190 nan 0.000 0.483 38 D N 3.855 124.301 120.400 0.077 0.000 2.441 38 D HA 0.072 4.783 4.640 0.118 0.000 0.221 38 D C 0.524 176.878 176.300 0.090 0.000 1.156 38 D CA -0.326 53.719 54.000 0.075 0.000 0.896 38 D CB 0.546 41.368 40.800 0.036 0.000 1.028 38 D HN 0.410 nan 8.370 nan 0.000 0.509 39 F N 4.049 123.996 119.950 -0.005 0.000 2.146 39 F HA -0.074 4.525 4.527 0.121 0.000 0.298 39 F C 2.066 177.858 175.800 -0.013 0.000 1.096 39 F CA 1.556 59.548 58.000 -0.013 0.000 1.275 39 F CB -0.094 38.895 39.000 -0.018 0.000 1.008 39 F HN 0.455 nan 8.300 nan 0.000 0.480 40 A N 0.406 123.218 122.820 -0.013 0.000 1.908 40 A HA -0.233 4.157 4.320 0.118 0.000 0.218 40 A C 2.386 179.887 177.584 -0.138 0.000 1.181 40 A CA 1.848 53.830 52.037 -0.091 0.000 0.627 40 A CB -0.865 18.141 19.000 0.011 0.000 0.818 40 A HN 0.463 nan 8.150 nan 0.000 0.445 41 R N -0.525 119.924 120.500 -0.084 0.000 2.092 41 R HA -0.038 4.373 4.340 0.118 0.000 0.231 41 R C 2.283 178.519 176.300 -0.108 0.000 1.119 41 R CA 1.277 57.334 56.100 -0.072 0.000 0.970 41 R CB -0.383 29.898 30.300 -0.032 0.000 0.864 41 R HN 0.437 nan 8.270 nan 0.000 0.440 42 A N 1.048 123.771 122.820 -0.161 0.000 1.908 42 A HA -0.196 4.195 4.320 0.118 0.000 0.218 42 A C 1.878 179.314 177.584 -0.247 0.000 1.181 42 A CA 1.644 53.569 52.037 -0.186 0.000 0.627 42 A CB -0.427 18.447 19.000 -0.210 0.000 0.818 42 A HN 0.497 nan 8.150 nan 0.000 0.445 43 E N -0.553 119.404 120.200 -0.405 0.000 2.077 43 E HA -0.189 4.232 4.350 0.118 0.000 0.193 43 E C 2.351 178.883 176.600 -0.113 0.000 0.989 43 E CA 1.092 57.303 56.400 -0.315 0.000 0.800 43 E CB -0.176 29.285 29.700 -0.400 0.000 0.746 43 E HN 0.548 nan 8.360 nan 0.000 0.452 44 R N 0.671 121.112 120.500 -0.099 0.000 2.081 44 R HA -0.152 4.258 4.340 0.118 0.000 0.235 44 R C 2.408 178.700 176.300 -0.014 0.000 1.131 44 R CA 1.279 57.353 56.100 -0.042 0.000 0.960 44 R CB -0.223 30.053 30.300 -0.039 0.000 0.856 44 R HN 0.262 nan 8.270 nan 0.000 0.436 45 Q N -0.703 119.086 119.800 -0.019 0.000 2.084 45 Q HA -0.213 4.198 4.340 0.118 0.000 0.202 45 Q C 1.980 178.005 176.000 0.041 0.000 0.978 45 Q CA 1.668 57.476 55.803 0.008 0.000 0.844 45 Q CB -0.185 28.550 28.738 -0.004 0.000 0.898 45 Q HN 0.487 nan 8.270 nan 0.000 0.426 46 H N 0.626 119.648 119.070 -0.080 0.000 2.357 46 H HA -0.100 4.524 4.556 0.113 0.000 0.301 46 H C 1.967 177.307 175.328 0.020 0.000 1.082 46 H CA 1.781 57.789 56.048 -0.066 0.000 1.342 46 H CB 0.240 29.923 29.762 -0.133 0.000 1.389 46 H HN 0.181 nan 8.280 nan 0.000 0.511 47 Q N -0.064 119.775 119.800 0.064 0.000 2.061 47 Q HA -0.146 4.265 4.340 0.118 0.000 0.204 47 Q C 2.445 178.435 176.000 -0.017 0.000 0.984 47 Q CA 1.859 57.670 55.803 0.013 0.000 0.846 47 Q CB -0.053 28.696 28.738 0.019 0.000 0.902 47 Q HN 0.498 nan 8.270 nan 0.000 0.421 48 L N -0.909 120.316 121.223 0.003 0.000 2.056 48 L HA -0.189 4.222 4.340 0.118 0.000 0.207 48 L C 2.323 179.197 176.870 0.007 0.000 1.078 48 L CA 1.183 56.022 54.840 -0.002 0.000 0.749 48 L CB -0.545 41.516 42.059 0.003 0.000 0.901 48 L HN 0.300 nan 8.230 nan 0.000 0.433 49 Y N 0.593 120.819 120.300 -0.123 0.000 2.097 49 Y HA -0.278 4.321 4.550 0.082 0.000 0.282 49 Y C 2.445 178.243 175.900 -0.171 0.000 1.152 49 Y CA 1.948 59.964 58.100 -0.140 0.000 1.136 49 Y CB -0.230 38.142 38.460 -0.147 0.000 0.975 49 Y HN -0.165 nan 8.280 nan 0.000 0.498 50 V N 0.242 120.136 119.914 -0.033 0.000 2.407 50 V HA -0.257 3.933 4.120 0.118 0.000 0.248 50 V C 2.590 178.612 176.094 -0.120 0.000 1.055 50 V CA 1.837 64.066 62.300 -0.119 0.000 1.049 50 V CB -1.541 30.188 31.823 -0.157 0.000 0.662 50 V HN 0.668 nan 8.190 nan 0.000 0.455 51 G N -0.180 108.566 108.800 -0.091 0.000 2.418 51 G HA2 -0.196 3.835 3.960 0.118 0.000 0.217 51 G HA3 -0.196 3.835 3.960 0.118 0.000 0.217 51 G C 1.674 176.513 174.900 -0.101 0.000 1.158 51 G CA 1.166 46.218 45.100 -0.079 0.000 0.771 51 G HN 0.374 nan 8.290 nan 0.000 0.545 52 V N 0.960 120.798 119.914 -0.128 0.000 2.287 52 V HA -0.162 4.029 4.120 0.118 0.000 0.248 52 V C 2.929 178.919 176.094 -0.174 0.000 1.053 52 V CA 1.654 63.865 62.300 -0.149 0.000 1.027 52 V CB -0.434 31.282 31.823 -0.179 0.000 0.646 52 V HN 0.352 nan 8.190 nan 0.000 0.447 53 L N -0.153 120.932 121.223 -0.229 0.000 2.056 53 L HA -0.022 4.388 4.340 0.118 0.000 0.207 53 L C 2.484 179.264 176.870 -0.151 0.000 1.078 53 L CA 1.725 56.436 54.840 -0.216 0.000 0.749 53 L CB -0.936 40.962 42.059 -0.268 0.000 0.901 53 L HN 0.468 nan 8.230 nan 0.000 0.433 54 G N -1.484 107.240 108.800 -0.127 0.000 2.524 54 G HA2 -0.103 3.928 3.960 0.118 0.000 0.210 54 G HA3 -0.103 3.928 3.960 0.118 0.000 0.210 54 G C 1.670 176.518 174.900 -0.087 0.000 1.187 54 G CA 0.549 45.589 45.100 -0.101 0.000 0.825 54 G HN 0.236 nan 8.290 nan 0.000 0.558 55 S N 0.118 115.771 115.700 -0.078 0.000 2.348 55 S HA 0.005 4.545 4.470 0.118 0.000 0.219 55 S C 2.132 176.693 174.600 -0.065 0.000 1.033 55 S CA 1.352 59.514 58.200 -0.063 0.000 0.974 55 S CB -0.123 63.045 63.200 -0.053 0.000 0.868 55 S HN 0.387 nan 8.310 nan 0.000 0.459 56 K N 0.886 121.243 120.400 -0.072 0.000 2.031 56 K HA 0.122 4.512 4.320 0.118 0.000 0.205 56 K C 1.659 178.216 176.600 -0.071 0.000 1.049 56 K CA 0.909 57.156 56.287 -0.067 0.000 0.939 56 K CB -0.101 32.356 32.500 -0.071 0.000 0.717 56 K HN 0.249 nan 8.250 nan 0.000 0.438 57 L N -0.638 120.530 121.223 -0.090 0.000 2.567 57 L HA 0.209 4.620 4.340 0.118 0.000 0.225 57 L C 1.049 177.863 176.870 -0.093 0.000 1.119 57 L CA 0.446 55.230 54.840 -0.094 0.000 0.871 57 L CB 0.372 42.360 42.059 -0.118 0.000 1.036 57 L HN 0.594 nan 8.230 nan 0.000 0.459 58 G N 0.792 109.537 108.800 -0.092 0.000 2.143 58 G HA2 -0.261 3.770 3.960 0.118 0.000 0.249 58 G HA3 -0.261 3.770 3.960 0.118 0.000 0.249 58 G C 0.243 175.074 174.900 -0.116 0.000 0.981 58 G CA -0.199 44.846 45.100 -0.092 0.000 0.665 58 G HN 0.210 nan 8.290 nan 0.000 0.528 59 L N 0.428 121.575 121.223 -0.127 0.000 2.439 59 L HA 0.303 4.714 4.340 0.118 0.000 0.269 59 L C 0.759 177.525 176.870 -0.173 0.000 1.179 59 L CA -0.567 54.181 54.840 -0.154 0.000 0.828 59 L CB 0.502 42.482 42.059 -0.130 0.000 1.106 59 L HN 0.074 nan 8.230 nan 0.000 0.467 60 Q N 2.492 122.125 119.800 -0.279 0.000 2.296 60 Q HA 0.223 4.634 4.340 0.118 0.000 0.263 60 Q C -0.594 175.332 176.000 -0.124 0.000 1.026 60 Q CA -0.153 55.493 55.803 -0.263 0.000 0.912 60 Q CB 1.264 29.686 28.738 -0.526 0.000 1.198 60 Q HN 0.321 nan 8.270 nan 0.000 0.407 61 V N 3.494 123.372 119.914 -0.060 0.000 2.432 61 V HA 0.233 4.424 4.120 0.118 0.000 0.275 61 V C 0.236 176.344 176.094 0.022 0.000 1.043 61 V CA -0.633 61.658 62.300 -0.015 0.000 0.925 61 V CB 1.666 33.474 31.823 -0.024 0.000 0.985 61 V HN 0.422 nan 8.190 nan 0.000 0.466 62 V N 5.346 125.288 119.914 0.047 0.000 2.328 62 V HA 0.344 4.535 4.120 0.118 0.000 0.278 62 V C -0.002 176.121 176.094 0.050 0.000 1.021 62 V CA -0.377 61.954 62.300 0.052 0.000 0.838 62 V CB 1.207 33.069 31.823 0.064 0.000 0.999 62 V HN 0.968 nan 8.190 nan 0.000 0.447 63 Q N 4.914 124.741 119.800 0.045 0.000 2.372 63 Q HA 0.562 4.972 4.340 0.118 0.000 0.259 63 Q C -1.010 175.018 176.000 0.047 0.000 0.993 63 Q CA -0.431 55.407 55.803 0.057 0.000 0.854 63 Q CB 1.219 29.998 28.738 0.068 0.000 1.231 63 Q HN 0.724 nan 8.270 nan 0.000 0.462 64 L N 6.479 127.730 121.223 0.046 0.000 2.371 64 L HA 0.473 4.884 4.340 0.118 0.000 0.272 64 L C -1.876 175.006 176.870 0.020 0.000 1.124 64 L CA -2.035 52.823 54.840 0.029 0.000 0.816 64 L CB 0.503 42.578 42.059 0.026 0.000 1.129 64 L HN 0.575 nan 8.230 nan 0.000 0.448 65 P HA 0.119 nan 4.420 nan 0.000 0.274 65 P C -0.746 176.549 177.300 -0.009 0.000 1.231 65 P CA -0.464 62.638 63.100 0.004 0.000 0.790 65 P CB 0.929 32.632 31.700 0.005 0.000 0.951 66 A N 1.826 124.636 122.820 -0.017 0.000 2.425 66 A HA 0.190 4.581 4.320 0.118 0.000 0.242 66 A C 0.235 177.807 177.584 -0.019 0.000 1.077 66 A CA 0.219 52.239 52.037 -0.027 0.000 0.781 66 A CB -0.322 18.664 19.000 -0.024 0.000 1.020 66 A HN 0.561 nan 8.150 nan 0.000 0.494 67 D N 0.825 121.212 120.400 -0.023 0.000 2.471 67 D HA 0.219 4.929 4.640 0.118 0.000 0.245 67 D C 0.517 176.803 176.300 -0.024 0.000 1.116 67 D CA -0.414 53.576 54.000 -0.018 0.000 0.853 67 D CB 0.968 41.761 40.800 -0.012 0.000 1.123 67 D HN 0.456 nan 8.370 nan 0.000 0.540 68 E N 1.464 121.648 120.200 -0.027 0.000 2.265 68 E HA -0.064 4.356 4.350 0.118 0.000 0.196 68 E C 1.169 177.751 176.600 -0.031 0.000 0.996 68 E CA 0.537 56.914 56.400 -0.038 0.000 0.832 68 E CB 0.191 29.865 29.700 -0.044 0.000 0.756 68 E HN 0.347 nan 8.360 nan 0.000 0.491 69 S N 0.193 115.881 115.700 -0.020 0.000 2.607 69 S HA 0.072 4.613 4.470 0.118 0.000 0.224 69 S C 0.947 175.543 174.600 -0.007 0.000 0.969 69 S CA 0.256 58.448 58.200 -0.013 0.000 0.927 69 S CB 0.138 63.332 63.200 -0.009 0.000 0.772 69 S HN 0.139 nan 8.310 nan 0.000 0.533 70 L N 1.516 122.734 121.223 -0.008 0.000 2.495 70 L HA 0.311 4.722 4.340 0.118 0.000 0.248 70 L C -2.345 174.523 176.870 -0.003 0.000 1.229 70 L CA -1.688 53.153 54.840 0.002 0.000 0.942 70 L CB 1.537 43.598 42.059 0.003 0.000 1.242 70 L HN -0.102 nan 8.230 nan 0.000 0.484 71 P HA -0.118 nan 4.420 nan 0.000 0.225 71 P C 0.549 177.858 177.300 0.016 0.000 1.148 71 P CA 1.121 64.222 63.100 0.002 0.000 0.779 71 P CB 0.268 31.976 31.700 0.013 0.000 0.780 72 D N -1.510 118.923 120.400 0.055 0.000 2.358 72 D HA 0.009 4.720 4.640 0.118 0.000 0.224 72 D C 1.206 177.511 176.300 0.007 0.000 1.123 72 D CA 0.170 54.246 54.000 0.126 0.000 0.833 72 D CB -0.201 40.762 40.800 0.271 0.000 0.946 72 D HN 0.279 nan 8.370 nan 0.000 0.505 73 C N -1.354 117.908 119.300 -0.063 0.000 2.437 73 C HA 0.034 4.565 4.460 0.118 0.000 0.283 73 C C 2.478 177.384 174.990 -0.139 0.000 1.424 73 C CA -0.327 58.655 59.018 -0.059 0.000 1.782 73 C CB -1.413 26.301 27.740 -0.044 0.000 1.833 73 C HN 0.158 nan 8.230 nan 0.000 0.532 74 V N 0.651 120.360 119.914 -0.341 0.000 2.594 74 V HA -0.020 4.170 4.120 0.118 0.000 0.253 74 V C 1.192 177.090 176.094 -0.328 0.000 1.069 74 V CA 1.364 63.400 62.300 -0.439 0.000 1.082 74 V CB -0.712 30.677 31.823 -0.722 0.000 0.680 74 V HN 0.653 nan 8.190 nan 0.000 0.469 75 F N 0.741 120.704 119.950 0.021 0.000 2.669 75 F HA 0.207 4.799 4.527 0.108 0.000 0.353 75 F C 1.582 177.402 175.800 0.034 0.000 1.192 75 F CA 0.006 58.024 58.000 0.029 0.000 1.317 75 F CB -0.029 38.995 39.000 0.041 0.000 1.652 75 F HN 0.145 nan 8.300 nan 0.000 0.608 76 V N -1.829 118.178 119.914 0.155 0.000 2.568 76 V HA -0.286 3.904 4.120 0.118 0.000 0.253 76 V C 2.060 178.217 176.094 0.104 0.000 1.072 76 V CA 2.167 64.532 62.300 0.109 0.000 1.084 76 V CB -0.692 31.184 31.823 0.089 0.000 0.676 76 V HN 0.648 nan 8.190 nan 0.000 0.469 77 E N 0.884 121.154 120.200 0.117 0.000 2.130 77 E HA -0.310 4.110 4.350 0.118 0.000 0.196 77 E C 1.765 178.386 176.600 0.035 0.000 0.998 77 E CA 1.929 58.371 56.400 0.071 0.000 0.806 77 E CB -0.273 29.463 29.700 0.060 0.000 0.738 77 E HN 0.700 nan 8.360 nan 0.000 0.459 78 D N -0.368 120.060 120.400 0.047 0.000 2.312 78 D HA -0.069 4.642 4.640 0.118 0.000 0.211 78 D C 1.501 177.819 176.300 0.030 0.000 0.964 78 D CA 0.580 54.585 54.000 0.008 0.000 0.877 78 D CB 0.514 41.340 40.800 0.043 0.000 0.924 78 D HN 0.165 nan 8.370 nan 0.000 0.515 79 V N -0.067 119.876 119.914 0.048 0.000 3.650 79 V HA 0.334 4.525 4.120 0.118 0.000 0.271 79 V C 0.667 176.783 176.094 0.036 0.000 1.281 79 V CA 0.180 62.506 62.300 0.043 0.000 1.120 79 V CB 0.091 31.944 31.823 0.050 0.000 0.856 79 V HN 0.125 nan 8.190 nan 0.000 0.443 80 A N -0.408 122.436 122.820 0.039 0.000 2.574 80 A HA 0.758 5.149 4.320 0.118 0.000 0.297 80 A C -1.371 176.243 177.584 0.051 0.000 1.062 80 A CA -0.372 51.691 52.037 0.044 0.000 0.686 80 A CB 2.044 21.069 19.000 0.042 0.000 1.285 80 A HN -0.060 nan 8.150 nan 0.000 0.403 81 V N 2.058 122.018 119.914 0.077 0.000 2.407 81 V HA 0.522 4.713 4.120 0.118 0.000 0.291 81 V C -0.499 175.660 176.094 0.109 0.000 1.018 81 V CA -0.519 61.832 62.300 0.085 0.000 0.842 81 V CB 1.436 33.332 31.823 0.122 0.000 0.996 81 V HN 0.711 nan 8.190 nan 0.000 0.426 82 V N 4.030 123.947 119.914 0.005 0.000 2.459 82 V HA 0.542 4.733 4.120 0.118 0.000 0.295 82 V C -0.307 175.652 176.094 -0.226 0.000 1.029 82 V CA -0.437 61.849 62.300 -0.024 0.000 0.874 82 V CB 1.743 33.559 31.823 -0.011 0.000 0.985 82 V HN 0.989 nan 8.190 nan 0.000 0.438 83 C N 5.085 124.220 119.300 -0.275 0.000 2.505 83 C HA 0.601 5.131 4.460 0.118 0.000 0.342 83 C C 0.478 175.386 174.990 -0.137 0.000 1.121 83 C CA -0.206 58.513 59.018 -0.497 0.000 1.306 83 C CB -0.552 26.515 27.740 -1.122 0.000 1.897 83 C HN 1.124 nan 8.230 nan 0.000 0.446 84 E N 2.116 122.264 120.200 -0.086 0.000 3.213 84 E HA -0.335 4.086 4.350 0.118 0.000 0.374 84 E C 0.329 176.950 176.600 0.035 0.000 1.500 84 E CA 1.905 58.322 56.400 0.028 0.000 1.497 84 E CB -0.768 28.994 29.700 0.102 0.000 1.692 84 E HN 0.895 nan 8.360 nan 0.000 0.494 85 E N 0.668 120.907 120.200 0.065 0.000 2.465 85 E HA 0.137 4.558 4.350 0.118 0.000 0.195 85 E C -0.757 175.884 176.600 0.067 0.000 1.028 85 E CA 0.109 56.539 56.400 0.049 0.000 0.899 85 E CB 0.692 30.416 29.700 0.040 0.000 1.032 85 E HN 0.106 nan 8.360 nan 0.000 0.468 86 T N 0.712 115.341 114.554 0.126 0.000 2.829 86 T HA 0.576 4.996 4.350 0.118 0.000 0.280 86 T C -0.739 174.088 174.700 0.213 0.000 0.999 86 T CA -0.584 61.615 62.100 0.165 0.000 0.983 86 T CB 1.715 70.721 68.868 0.230 0.000 0.968 86 T HN 0.022 nan 8.240 nan 0.000 0.446 87 A N 2.872 125.765 122.820 0.122 0.000 2.318 87 A HA 0.741 5.132 4.320 0.118 0.000 0.317 87 A C -0.826 176.796 177.584 0.063 0.000 1.159 87 A CA -0.683 51.424 52.037 0.117 0.000 0.799 87 A CB 0.690 19.723 19.000 0.055 0.000 1.194 87 A HN 0.712 nan 8.150 nan 0.000 0.479 88 L N 4.681 125.968 121.223 0.108 0.000 2.255 88 L HA 0.444 4.855 4.340 0.118 0.000 0.289 88 L C -0.684 176.197 176.870 0.019 0.000 1.046 88 L CA -0.346 54.493 54.840 -0.002 0.000 0.816 88 L CB 0.433 42.479 42.059 -0.021 0.000 1.197 88 L HN 0.537 nan 8.230 nan 0.000 0.427 89 I N 4.941 125.508 120.570 -0.006 0.000 2.337 89 I HA 0.173 4.414 4.170 0.118 0.000 0.291 89 I C 1.011 177.125 176.117 -0.004 0.000 1.046 89 I CA -0.076 61.225 61.300 0.003 0.000 1.324 89 I CB 0.543 38.542 38.000 -0.001 0.000 1.409 89 I HN 0.710 nan 8.210 nan 0.000 0.494 90 T N 4.198 118.757 114.554 0.008 0.000 2.788 90 T HA 0.359 4.780 4.350 0.118 0.000 0.280 90 T C 0.319 175.024 174.700 0.008 0.000 0.984 90 T CA -0.763 61.341 62.100 0.006 0.000 0.972 90 T CB 1.397 70.274 68.868 0.014 0.000 1.039 90 T HN 0.614 nan 8.240 nan 0.000 0.530 91 R N 1.579 122.084 120.500 0.008 0.000 2.332 91 R HA 0.369 4.780 4.340 0.118 0.000 0.306 91 R C -2.686 173.628 176.300 0.024 0.000 1.117 91 R CA -2.262 53.846 56.100 0.013 0.000 1.108 91 R CB 0.397 30.701 30.300 0.006 0.000 1.126 91 R HN 0.459 nan 8.270 nan 0.000 0.548 92 P HA -0.005 nan 4.420 nan 0.000 0.266 92 P C 0.591 177.920 177.300 0.048 0.000 1.193 92 P CA 0.283 63.411 63.100 0.048 0.000 0.770 92 P CB 0.926 32.660 31.700 0.058 0.000 0.836 93 G N 1.881 110.718 108.800 0.062 0.000 2.432 93 G HA2 -0.083 3.948 3.960 0.118 0.000 0.219 93 G HA3 -0.083 3.948 3.960 0.118 0.000 0.219 93 G C 0.518 175.444 174.900 0.044 0.000 1.135 93 G CA 0.634 45.765 45.100 0.053 0.000 0.767 93 G HN 0.753 nan 8.290 nan 0.000 0.550 94 A N 0.765 123.616 122.820 0.051 0.000 2.354 94 A HA 0.595 4.986 4.320 0.118 0.000 0.281 94 A C -0.845 176.761 177.584 0.037 0.000 1.174 94 A CA -1.118 50.944 52.037 0.041 0.000 0.828 94 A CB 1.046 20.075 19.000 0.048 0.000 1.099 94 A HN 0.083 nan 8.150 nan 0.000 0.516 95 P HA -0.208 nan 4.420 nan 0.000 0.216 95 P C 1.608 178.923 177.300 0.025 0.000 1.150 95 P CA 2.040 65.155 63.100 0.024 0.000 0.843 95 P CB 0.105 31.816 31.700 0.018 0.000 0.787 96 S N -1.250 114.467 115.700 0.028 0.000 2.547 96 S HA -0.040 4.501 4.470 0.118 0.000 0.235 96 S C 1.624 176.246 174.600 0.037 0.000 0.980 96 S CA 0.555 58.772 58.200 0.029 0.000 0.941 96 S CB -0.709 62.509 63.200 0.029 0.000 0.763 96 S HN 0.182 nan 8.310 nan 0.000 0.532 97 R N 0.140 120.667 120.500 0.045 0.000 2.397 97 R HA 0.328 4.738 4.340 0.118 0.000 0.241 97 R C 1.969 178.295 176.300 0.043 0.000 0.914 97 R CA -0.320 55.812 56.100 0.054 0.000 1.071 97 R CB 0.073 30.420 30.300 0.078 0.000 1.116 97 R HN 0.335 nan 8.270 nan 0.000 0.524 98 R N 1.306 121.826 120.500 0.033 0.000 2.096 98 R HA -0.135 4.275 4.340 0.118 0.000 0.235 98 R C 1.951 178.265 176.300 0.023 0.000 1.127 98 R CA 1.166 57.282 56.100 0.027 0.000 0.968 98 R CB -0.114 30.199 30.300 0.021 0.000 0.861 98 R HN 0.104 nan 8.270 nan 0.000 0.440 99 K N 1.696 122.108 120.400 0.020 0.000 2.504 99 K HA -0.088 4.303 4.320 0.118 0.000 0.195 99 K C 1.156 177.766 176.600 0.017 0.000 1.036 99 K CA 0.815 57.111 56.287 0.015 0.000 0.984 99 K CB 0.182 32.688 32.500 0.011 0.000 0.788 99 K HN 0.190 nan 8.250 nan 0.000 0.488 100 E N 0.172 120.386 120.200 0.024 0.000 2.265 100 E HA -0.164 4.257 4.350 0.118 0.000 0.196 100 E C 1.772 178.387 176.600 0.025 0.000 0.996 100 E CA 0.795 57.210 56.400 0.026 0.000 0.832 100 E CB -0.036 29.688 29.700 0.039 0.000 0.756 100 E HN 0.472 nan 8.360 nan 0.000 0.491 101 A N 1.658 124.492 122.820 0.023 0.000 2.019 101 A HA -0.223 4.168 4.320 0.118 0.000 0.219 101 A C 1.509 179.102 177.584 0.014 0.000 1.164 101 A CA 1.554 53.603 52.037 0.020 0.000 0.644 101 A CB -0.225 18.785 19.000 0.016 0.000 0.805 101 A HN 0.097 nan 8.150 nan 0.000 0.449 102 D N -0.022 120.386 120.400 0.012 0.000 2.087 102 D HA -0.181 4.530 4.640 0.118 0.000 0.192 102 D C 1.974 178.280 176.300 0.009 0.000 0.993 102 D CA 1.634 55.639 54.000 0.008 0.000 0.828 102 D CB -0.414 40.390 40.800 0.007 0.000 0.968 102 D HN 0.463 nan 8.370 nan 0.000 0.448 103 M N -0.619 118.987 119.600 0.011 0.000 2.319 103 M HA -0.044 4.507 4.480 0.118 0.000 0.265 103 M C 2.048 178.357 176.300 0.015 0.000 1.068 103 M CA 0.580 55.887 55.300 0.011 0.000 1.118 103 M CB -0.090 32.516 32.600 0.011 0.000 1.395 103 M HN 0.007 nan 8.290 nan 0.000 0.435 104 M N 1.074 120.685 119.600 0.018 0.000 2.086 104 M HA -0.178 4.373 4.480 0.118 0.000 0.261 104 M C 2.005 178.315 176.300 0.016 0.000 1.067 104 M CA 1.905 57.218 55.300 0.021 0.000 1.116 104 M CB -0.464 32.152 32.600 0.027 0.000 1.348 104 M HN 0.059 nan 8.290 nan 0.000 0.407 105 K N -0.287 120.120 120.400 0.012 0.000 2.032 105 K HA -0.269 4.122 4.320 0.118 0.000 0.209 105 K C 2.098 178.701 176.600 0.004 0.000 1.048 105 K CA 2.095 58.386 56.287 0.006 0.000 0.927 105 K CB -0.430 32.072 32.500 0.003 0.000 0.712 105 K HN 0.617 nan 8.250 nan 0.000 0.441 106 E N -0.170 120.033 120.200 0.005 0.000 2.051 106 E HA -0.211 4.209 4.350 0.118 0.000 0.192 106 E C 1.818 178.421 176.600 0.005 0.000 0.991 106 E CA 1.123 57.526 56.400 0.004 0.000 0.799 106 E CB -0.174 29.529 29.700 0.005 0.000 0.748 106 E HN 0.454 nan 8.360 nan 0.000 0.449 107 A N 1.105 123.930 122.820 0.009 0.000 1.902 107 A HA -0.151 4.240 4.320 0.118 0.000 0.217 107 A C 2.219 179.805 177.584 0.003 0.000 1.181 107 A CA 1.236 53.279 52.037 0.011 0.000 0.623 107 A CB -0.621 18.391 19.000 0.020 0.000 0.818 107 A HN 0.320 nan 8.150 nan 0.000 0.443 108 L N -0.983 120.242 121.223 0.003 0.000 2.156 108 L HA -0.147 4.264 4.340 0.118 0.000 0.208 108 L C 2.511 179.373 176.870 -0.013 0.000 1.095 108 L CA 1.227 56.064 54.840 -0.005 0.000 0.770 108 L CB -0.629 41.432 42.059 0.005 0.000 0.914 108 L HN 0.470 nan 8.230 nan 0.000 0.439 109 E N 0.630 120.825 120.200 -0.008 0.000 2.058 109 E HA -0.249 4.172 4.350 0.118 0.000 0.194 109 E C 2.099 178.690 176.600 -0.016 0.000 0.997 109 E CA 1.335 57.728 56.400 -0.011 0.000 0.801 109 E CB -0.005 29.691 29.700 -0.007 0.000 0.746 109 E HN 0.412 nan 8.360 nan 0.000 0.450 110 K N 0.343 120.735 120.400 -0.013 0.000 2.283 110 K HA -0.042 4.348 4.320 0.118 0.000 0.202 110 K C 1.722 178.303 176.600 -0.032 0.000 1.048 110 K CA 0.558 56.837 56.287 -0.015 0.000 0.948 110 K CB 0.071 32.569 32.500 -0.004 0.000 0.742 110 K HN 0.128 nan 8.250 nan 0.000 0.458 111 L N 0.940 122.133 121.223 -0.050 0.000 2.627 111 L HA -0.006 4.405 4.340 0.118 0.000 0.233 111 L C 0.031 176.844 176.870 -0.095 0.000 1.144 111 L CA 0.309 55.086 54.840 -0.104 0.000 0.892 111 L CB -0.322 41.659 42.059 -0.130 0.000 1.039 111 L HN 0.267 nan 8.230 nan 0.000 0.442 112 Q N -0.571 119.196 119.800 -0.055 0.000 2.502 112 Q HA -0.200 4.211 4.340 0.118 0.000 0.273 112 Q C -0.267 175.712 176.000 -0.034 0.000 1.127 112 Q CA 0.344 56.123 55.803 -0.040 0.000 0.952 112 Q CB -1.905 26.808 28.738 -0.041 0.000 1.333 112 Q HN 0.437 nan 8.270 nan 0.000 0.494 113 L N 0.843 122.048 121.223 -0.030 0.000 2.439 113 L HA 0.246 4.657 4.340 0.118 0.000 0.261 113 L C 0.939 177.806 176.870 -0.004 0.000 1.153 113 L CA -0.538 54.294 54.840 -0.013 0.000 0.808 113 L CB 0.415 42.470 42.059 -0.007 0.000 1.126 113 L HN 0.070 nan 8.230 nan 0.000 0.460 114 N N 2.539 121.243 118.700 0.006 0.000 2.470 114 N HA 0.220 5.031 4.740 0.118 0.000 0.268 114 N C -0.727 174.781 175.510 -0.003 0.000 1.136 114 N CA -0.113 52.938 53.050 0.001 0.000 0.961 114 N CB 1.104 39.596 38.487 0.007 0.000 1.067 114 N HN 0.256 nan 8.380 nan 0.000 0.468 115 I N 2.717 123.278 120.570 -0.015 0.000 2.354 115 I HA 0.302 4.543 4.170 0.118 0.000 0.292 115 I C 0.057 176.149 176.117 -0.043 0.000 0.989 115 I CA -0.765 60.522 61.300 -0.021 0.000 1.188 115 I CB 1.263 39.254 38.000 -0.016 0.000 1.342 115 I HN 0.025 nan 8.210 nan 0.000 0.457 116 V N 6.403 126.278 119.914 -0.065 0.000 2.448 116 V HA 0.373 4.564 4.120 0.118 0.000 0.295 116 V C 0.072 176.122 176.094 -0.074 0.000 1.025 116 V CA -0.754 61.492 62.300 -0.091 0.000 0.859 116 V CB 2.107 33.834 31.823 -0.159 0.000 0.988 116 V HN 0.653 nan 8.190 nan 0.000 0.431 117 E N 3.547 123.712 120.200 -0.058 0.000 2.175 117 E HA 0.390 4.811 4.350 0.118 0.000 0.278 117 E C -0.405 176.167 176.600 -0.047 0.000 0.969 117 E CA -0.617 55.757 56.400 -0.043 0.000 0.796 117 E CB 1.993 31.677 29.700 -0.028 0.000 1.104 117 E HN 0.646 nan 8.360 nan 0.000 0.395 118 M N 4.628 124.204 119.600 -0.041 0.000 2.618 118 M HA 0.047 4.598 4.480 0.118 0.000 0.322 118 M C 0.403 176.689 176.300 -0.024 0.000 1.471 118 M CA 0.464 55.742 55.300 -0.037 0.000 1.450 118 M CB -0.024 32.557 32.600 -0.031 0.000 1.444 118 M HN 0.359 nan 8.290 nan 0.000 0.471 119 K N 1.297 121.682 120.400 -0.025 0.000 2.323 119 K HA 0.014 4.405 4.320 0.118 0.000 0.197 119 K C 0.182 176.774 176.600 -0.014 0.000 1.043 119 K CA 0.095 56.371 56.287 -0.017 0.000 0.997 119 K CB 0.278 32.767 32.500 -0.019 0.000 0.807 119 K HN 0.610 nan 8.250 nan 0.000 0.497 120 D N 2.307 122.697 120.400 -0.016 0.000 2.451 120 D HA -0.075 4.636 4.640 0.118 0.000 0.254 120 D C 0.333 176.629 176.300 -0.007 0.000 1.204 120 D CA 0.635 54.627 54.000 -0.013 0.000 0.896 120 D CB 0.827 41.618 40.800 -0.015 0.000 1.136 120 D HN 0.111 nan 8.370 nan 0.000 0.499 121 E N 2.626 122.823 120.200 -0.005 0.000 2.472 121 E HA -0.098 4.323 4.350 0.118 0.000 0.200 121 E C 0.590 177.190 176.600 0.001 0.000 1.046 121 E CA 0.279 56.678 56.400 -0.001 0.000 0.871 121 E CB 0.239 29.939 29.700 -0.000 0.000 0.806 121 E HN 0.423 nan 8.360 nan 0.000 0.533 122 N N 0.166 118.866 118.700 0.000 0.000 2.280 122 N HA 0.088 4.898 4.740 0.118 0.000 0.192 122 N C -0.367 175.145 175.510 0.004 0.000 1.109 122 N CA 0.099 53.150 53.050 0.003 0.000 0.855 122 N CB 0.986 39.474 38.487 0.002 0.000 0.974 122 N HN -0.025 nan 8.380 nan 0.000 0.482 123 A N 0.653 123.475 122.820 0.002 0.000 2.330 123 A HA 0.655 5.046 4.320 0.118 0.000 0.327 123 A C 0.195 177.784 177.584 0.007 0.000 1.155 123 A CA -0.392 51.646 52.037 0.002 0.000 0.803 123 A CB 0.915 19.911 19.000 -0.006 0.000 1.208 123 A HN 0.117 nan 8.150 nan 0.000 0.477 124 T N -0.379 114.183 114.554 0.013 0.000 2.909 124 T HA 0.720 5.141 4.350 0.118 0.000 0.299 124 T C -0.956 173.759 174.700 0.025 0.000 1.073 124 T CA -0.607 61.506 62.100 0.021 0.000 0.999 124 T CB 1.260 70.145 68.868 0.029 0.000 1.098 124 T HN 1.253 nan 8.240 nan 0.000 0.477 125 L N 1.396 122.636 121.223 0.027 0.000 2.565 125 L HA 0.575 4.986 4.340 0.118 0.000 0.261 125 L C -1.998 174.890 176.870 0.030 0.000 0.932 125 L CA -0.566 54.291 54.840 0.029 0.000 0.878 125 L CB 2.078 44.145 42.059 0.013 0.000 1.333 125 L HN 0.693 nan 8.230 nan 0.000 0.409 126 D N 2.884 123.303 120.400 0.033 0.000 2.193 126 D HA 0.383 5.094 4.640 0.118 0.000 0.244 126 D C 0.963 177.206 176.300 -0.096 0.000 1.064 126 D CA 0.275 54.267 54.000 -0.014 0.000 0.845 126 D CB 2.236 43.051 40.800 0.025 0.000 1.148 126 D HN 0.715 nan 8.370 nan 0.000 0.464 127 G N 1.947 110.697 108.800 -0.083 0.000 2.485 127 G HA2 -0.230 3.800 3.960 0.118 0.000 0.221 127 G HA3 -0.230 3.800 3.960 0.118 0.000 0.221 127 G C 1.461 176.264 174.900 -0.161 0.000 1.115 127 G CA 0.806 45.862 45.100 -0.074 0.000 0.751 127 G HN 0.575 nan 8.290 nan 0.000 0.567 128 G N 0.107 108.666 108.800 -0.401 0.000 2.498 128 G HA2 -0.106 3.925 3.960 0.118 0.000 0.219 128 G HA3 -0.106 3.925 3.960 0.118 0.000 0.219 128 G C 1.270 175.942 174.900 -0.380 0.000 1.119 128 G CA 0.863 45.634 45.100 -0.548 0.000 0.766 128 G HN 0.347 nan 8.290 nan 0.000 0.552 129 D N -0.179 120.062 120.400 -0.264 0.000 2.349 129 D HA 0.066 4.777 4.640 0.118 0.000 0.224 129 D C 0.395 176.703 176.300 0.013 0.000 1.029 129 D CA 0.256 54.231 54.000 -0.042 0.000 0.879 129 D CB 0.694 41.524 40.800 0.051 0.000 0.906 129 D HN 0.084 nan 8.370 nan 0.000 0.528 130 V N 2.014 121.939 119.914 0.017 0.000 2.384 130 V HA 0.240 4.431 4.120 0.118 0.000 0.287 130 V C -0.220 175.959 176.094 0.142 0.000 1.020 130 V CA -0.867 61.505 62.300 0.120 0.000 0.850 130 V CB 2.095 34.000 31.823 0.136 0.000 0.987 130 V HN -0.100 nan 8.190 nan 0.000 0.436 131 L N 6.382 127.722 121.223 0.195 0.000 2.277 131 L HA 0.581 4.991 4.340 0.118 0.000 0.284 131 L C -0.947 176.031 176.870 0.180 0.000 1.028 131 L CA -0.174 54.765 54.840 0.166 0.000 0.835 131 L CB 0.895 43.036 42.059 0.137 0.000 1.215 131 L HN 0.554 nan 8.230 nan 0.000 0.425 132 F N 3.621 123.522 119.950 -0.082 0.000 2.385 132 F HA 0.370 4.965 4.527 0.114 0.000 0.360 132 F C 1.268 176.930 175.800 -0.231 0.000 1.122 132 F CA -0.338 57.419 58.000 -0.405 0.000 1.090 132 F CB 1.313 39.978 39.000 -0.558 0.000 1.150 132 F HN 0.670 nan 8.300 nan 0.000 0.472 133 T N 1.430 115.456 114.554 -0.880 0.000 3.100 133 T HA 0.301 4.722 4.350 0.118 0.000 0.253 133 T C 1.518 175.452 174.700 -1.276 0.000 1.118 133 T CA 0.597 62.212 62.100 -0.808 0.000 1.058 133 T CB -0.268 68.321 68.868 -0.464 0.000 0.953 133 T HN 1.319 nan 8.240 nan 0.000 0.515 134 G N 1.850 109.528 108.800 -1.869 0.000 2.299 134 G HA2 -0.297 3.734 3.960 0.118 0.000 0.237 134 G HA3 -0.297 3.734 3.960 0.118 0.000 0.237 134 G C 1.207 175.766 174.900 -0.568 0.000 1.027 134 G CA 0.299 44.710 45.100 -1.148 0.000 0.619 134 G HN 0.555 nan 8.290 nan 0.000 0.513 135 R N 0.800 120.990 120.500 -0.516 0.000 2.250 135 R HA 0.360 4.770 4.340 0.118 0.000 0.194 135 R C 0.880 177.196 176.300 0.026 0.000 0.927 135 R CA 1.089 57.092 56.100 -0.163 0.000 1.052 135 R CB 0.456 30.585 30.300 -0.285 0.000 1.055 135 R HN 0.711 nan 8.270 nan 0.000 0.537 136 E N -0.439 119.651 120.200 -0.184 0.000 2.439 136 E HA 0.229 4.649 4.350 0.118 0.000 0.279 136 E C -1.420 174.974 176.600 -0.343 0.000 1.077 136 E CA -0.822 55.518 56.400 -0.100 0.000 0.849 136 E CB 0.868 30.464 29.700 -0.172 0.000 1.408 136 E HN -0.200 nan 8.360 nan 0.000 0.457 137 F N 0.388 120.242 119.950 -0.160 0.000 2.480 137 F HA 0.543 5.140 4.527 0.116 0.000 0.329 137 F C -0.559 174.989 175.800 -0.419 0.000 1.091 137 F CA -0.683 57.226 58.000 -0.151 0.000 0.972 137 F CB 1.299 40.299 39.000 0.000 0.000 1.150 137 F HN 0.299 nan 8.300 nan 0.000 0.467 138 F N 2.087 122.168 119.950 0.217 0.000 2.444 138 F HA 0.645 5.242 4.527 0.116 0.000 0.342 138 F C -0.540 175.340 175.800 0.133 0.000 1.121 138 F CA -1.112 56.966 58.000 0.130 0.000 0.997 138 F CB 1.654 40.678 39.000 0.040 0.000 1.130 138 F HN -0.015 nan 8.300 nan 0.000 0.454 139 V N 2.652 122.730 119.914 0.272 0.000 2.444 139 V HA 0.558 4.749 4.120 0.118 0.000 0.294 139 V C 0.334 176.518 176.094 0.149 0.000 1.022 139 V CA -0.977 61.426 62.300 0.172 0.000 0.850 139 V CB 1.484 33.377 31.823 0.116 0.000 0.992 139 V HN 0.909 nan 8.190 nan 0.000 0.426 140 G N 4.729 113.601 108.800 0.120 0.000 2.406 140 G HA2 0.495 4.526 3.960 0.118 0.000 0.251 140 G HA3 0.495 4.526 3.960 0.118 0.000 0.251 140 G C -0.458 174.504 174.900 0.103 0.000 1.271 140 G CA -0.428 44.740 45.100 0.113 0.000 0.859 140 G HN 0.636 nan 8.290 nan 0.000 0.540 141 L N 2.867 124.150 121.223 0.099 0.000 2.255 141 L HA 0.432 4.843 4.340 0.118 0.000 0.289 141 L C 0.670 177.589 176.870 0.081 0.000 1.046 141 L CA -0.396 54.492 54.840 0.081 0.000 0.816 141 L CB 0.834 42.936 42.059 0.070 0.000 1.197 141 L HN 0.717 nan 8.230 nan 0.000 0.427 142 S N 1.765 117.512 115.700 0.078 0.000 2.851 142 S HA 0.427 4.967 4.470 0.118 0.000 0.313 142 S C 0.456 175.087 174.600 0.052 0.000 1.163 142 S CA -0.961 57.282 58.200 0.073 0.000 0.850 142 S CB 1.677 64.934 63.200 0.095 0.000 1.245 142 S HN 0.494 nan 8.310 nan 0.000 0.558 143 K N -0.036 120.384 120.400 0.033 0.000 2.439 143 K HA 0.157 4.548 4.320 0.118 0.000 0.197 143 K C 1.630 178.249 176.600 0.031 0.000 1.041 143 K CA 0.473 56.773 56.287 0.023 0.000 0.970 143 K CB -0.036 32.466 32.500 0.004 0.000 0.773 143 K HN 0.294 nan 8.250 nan 0.000 0.479 144 R N -0.300 120.232 120.500 0.053 0.000 2.225 144 R HA 0.109 4.520 4.340 0.118 0.000 0.194 144 R C 0.310 176.659 176.300 0.081 0.000 0.957 144 R CA 0.621 56.768 56.100 0.079 0.000 1.042 144 R CB 0.663 31.050 30.300 0.145 0.000 1.004 144 R HN -0.073 nan 8.270 nan 0.000 0.509 145 T N 2.733 117.336 114.554 0.082 0.000 2.809 145 T HA 0.290 4.711 4.350 0.118 0.000 0.284 145 T C -0.401 174.331 174.700 0.054 0.000 0.992 145 T CA -0.876 61.264 62.100 0.067 0.000 0.957 145 T CB 1.639 70.554 68.868 0.077 0.000 0.942 145 T HN 0.191 nan 8.240 nan 0.000 0.439 146 N N 1.768 120.492 118.700 0.040 0.000 2.592 146 N HA 0.287 5.098 4.740 0.118 0.000 0.292 146 N C 1.036 176.564 175.510 0.031 0.000 1.260 146 N CA -0.937 52.133 53.050 0.035 0.000 0.910 146 N CB 0.653 39.156 38.487 0.027 0.000 1.257 146 N HN 0.329 nan 8.380 nan 0.000 0.569 147 Q N -0.066 119.751 119.800 0.029 0.000 2.096 147 Q HA -0.148 4.263 4.340 0.118 0.000 0.204 147 Q C 1.836 177.846 176.000 0.017 0.000 0.982 147 Q CA 1.923 57.742 55.803 0.027 0.000 0.850 147 Q CB -0.158 28.596 28.738 0.026 0.000 0.901 147 Q HN 0.655 nan 8.270 nan 0.000 0.422 148 R N -0.534 119.973 120.500 0.012 0.000 2.096 148 R HA -0.011 4.400 4.340 0.118 0.000 0.235 148 R C 2.135 178.433 176.300 -0.004 0.000 1.127 148 R CA 1.832 57.934 56.100 0.002 0.000 0.968 148 R CB -1.110 29.191 30.300 0.001 0.000 0.861 148 R HN 0.419 nan 8.270 nan 0.000 0.440 149 G N -0.409 108.391 108.800 0.002 0.000 2.418 149 G HA2 -0.253 3.777 3.960 0.118 0.000 0.217 149 G HA3 -0.253 3.777 3.960 0.118 0.000 0.217 149 G C 1.554 176.447 174.900 -0.012 0.000 1.158 149 G CA 0.820 45.917 45.100 -0.005 0.000 0.771 149 G HN 0.481 nan 8.290 nan 0.000 0.545 150 A N 0.821 123.643 122.820 0.003 0.000 1.933 150 A HA -0.035 4.356 4.320 0.118 0.000 0.218 150 A C 2.160 179.734 177.584 -0.015 0.000 1.175 150 A CA 1.981 54.019 52.037 0.002 0.000 0.628 150 A CB -0.385 18.632 19.000 0.029 0.000 0.814 150 A HN 0.472 nan 8.150 nan 0.000 0.444 151 E N -0.388 119.805 120.200 -0.011 0.000 2.077 151 E HA -0.140 4.281 4.350 0.118 0.000 0.193 151 E C 1.839 178.412 176.600 -0.045 0.000 0.989 151 E CA 1.232 57.621 56.400 -0.018 0.000 0.800 151 E CB -0.278 29.416 29.700 -0.010 0.000 0.746 151 E HN 0.712 nan 8.360 nan 0.000 0.452 152 I N 0.968 121.506 120.570 -0.054 0.000 2.286 152 I HA -0.257 3.984 4.170 0.118 0.000 0.248 152 I C 2.491 178.526 176.117 -0.137 0.000 1.115 152 I CA 0.676 61.925 61.300 -0.086 0.000 1.392 152 I CB -0.125 37.831 38.000 -0.075 0.000 1.065 152 I HN 0.140 nan 8.210 nan 0.000 0.418 153 L N 0.797 121.945 121.223 -0.124 0.000 2.012 153 L HA -0.236 4.175 4.340 0.118 0.000 0.210 153 L C 2.727 179.488 176.870 -0.181 0.000 1.073 153 L CA 1.841 56.579 54.840 -0.170 0.000 0.748 153 L CB -0.331 41.656 42.059 -0.121 0.000 0.891 153 L HN 0.231 nan 8.230 nan 0.000 0.431 154 A N -0.617 122.140 122.820 -0.106 0.000 1.933 154 A HA -0.252 4.139 4.320 0.118 0.000 0.218 154 A C 1.886 179.438 177.584 -0.054 0.000 1.175 154 A CA 1.992 53.998 52.037 -0.051 0.000 0.628 154 A CB -0.714 18.281 19.000 -0.008 0.000 0.814 154 A HN 0.533 nan 8.150 nan 0.000 0.444 155 D N -0.753 119.593 120.400 -0.089 0.000 2.178 155 D HA -0.067 4.643 4.640 0.118 0.000 0.202 155 D C 1.883 178.087 176.300 -0.161 0.000 0.974 155 D CA 1.698 55.641 54.000 -0.095 0.000 0.841 155 D CB -0.405 40.339 40.800 -0.094 0.000 0.953 155 D HN 0.419 nan 8.370 nan 0.000 0.478 156 T N -0.480 113.892 114.554 -0.303 0.000 2.896 156 T HA -0.003 4.417 4.350 0.118 0.000 0.263 156 T C 0.770 175.123 174.700 -0.579 0.000 1.050 156 T CA 0.520 62.294 62.100 -0.544 0.000 1.140 156 T CB -0.048 68.297 68.868 -0.870 0.000 0.877 156 T HN 0.099 nan 8.240 nan 0.000 0.457 157 F N 1.469 121.381 119.950 -0.063 0.000 2.434 157 F HA 0.425 5.024 4.527 0.120 0.000 0.316 157 F C 1.196 177.072 175.800 0.126 0.000 1.222 157 F CA -0.828 57.200 58.000 0.046 0.000 1.207 157 F CB 0.402 39.388 39.000 -0.024 0.000 1.466 157 F HN -0.145 nan 8.300 nan 0.000 0.545 158 K N -0.099 120.404 120.400 0.173 0.000 2.360 158 K HA -0.117 4.274 4.320 0.118 0.000 0.201 158 K C 0.670 177.339 176.600 0.115 0.000 1.046 158 K CA 0.927 57.281 56.287 0.111 0.000 0.945 158 K CB 0.057 32.584 32.500 0.045 0.000 0.750 158 K HN 0.351 nan 8.250 nan 0.000 0.464 159 D N -0.655 119.820 120.400 0.125 0.000 2.340 159 D HA -0.001 4.710 4.640 0.118 0.000 0.220 159 D C -0.504 175.659 176.300 -0.228 0.000 1.039 159 D CA 0.630 54.590 54.000 -0.067 0.000 0.866 159 D CB 0.158 40.864 40.800 -0.158 0.000 0.913 159 D HN 0.115 nan 8.370 nan 0.000 0.523 160 Y N 0.064 120.488 120.300 0.207 0.000 2.446 160 Y HA 0.530 5.153 4.550 0.122 0.000 0.345 160 Y C 0.331 176.357 175.900 0.209 0.000 0.984 160 Y CA -1.454 56.793 58.100 0.246 0.000 1.058 160 Y CB 1.499 40.227 38.460 0.448 0.000 1.220 160 Y HN -0.234 nan 8.280 nan 0.000 0.455 161 A N 2.210 125.206 122.820 0.293 0.000 2.462 161 A HA 0.564 4.955 4.320 0.118 0.000 0.243 161 A C -0.806 176.911 177.584 0.222 0.000 1.076 161 A CA -0.277 51.872 52.037 0.188 0.000 0.773 161 A CB 0.061 19.122 19.000 0.102 0.000 1.010 161 A HN 0.523 nan 8.150 nan 0.000 0.493 162 V N 2.533 122.538 119.914 0.152 0.000 2.483 162 V HA 0.548 4.739 4.120 0.118 0.000 0.297 162 V C -0.070 176.073 176.094 0.081 0.000 1.027 162 V CA -0.359 62.015 62.300 0.125 0.000 0.855 162 V CB 1.563 33.441 31.823 0.091 0.000 0.995 162 V HN 0.954 nan 8.190 nan 0.000 0.424 163 S N 2.262 118.007 115.700 0.074 0.000 2.599 163 S HA 0.833 5.373 4.470 0.118 0.000 0.294 163 S C -0.059 174.667 174.600 0.209 0.000 1.094 163 S CA -0.776 57.511 58.200 0.146 0.000 0.931 163 S CB 2.307 65.627 63.200 0.200 0.000 1.093 163 S HN 0.924 nan 8.310 nan 0.000 0.488 164 T N -1.623 113.043 114.554 0.186 0.000 2.950 164 T HA 0.826 5.247 4.350 0.118 0.000 0.288 164 T C -0.743 174.060 174.700 0.171 0.000 1.035 164 T CA -0.874 61.328 62.100 0.170 0.000 1.028 164 T CB 1.545 70.482 68.868 0.114 0.000 1.109 164 T HN 0.606 nan 8.240 nan 0.000 0.514 165 V N 1.825 121.828 119.914 0.149 0.000 2.851 165 V HA 0.610 4.801 4.120 0.118 0.000 0.307 165 V C -2.979 173.182 176.094 0.112 0.000 1.129 165 V CA -2.393 59.980 62.300 0.121 0.000 0.932 165 V CB 2.363 34.251 31.823 0.109 0.000 1.024 165 V HN 0.866 nan 8.190 nan 0.000 0.426 166 P HA 0.271 nan 4.420 nan 0.000 0.271 166 P C -1.049 176.322 177.300 0.118 0.000 1.216 166 P CA 0.044 63.196 63.100 0.086 0.000 0.771 166 P CB 0.901 32.635 31.700 0.057 0.000 0.864 167 V N 4.734 124.724 119.914 0.127 0.000 2.313 167 V HA 0.084 4.275 4.120 0.118 0.000 0.278 167 V C 1.361 177.518 176.094 0.105 0.000 1.017 167 V CA -0.144 62.259 62.300 0.173 0.000 0.823 167 V CB 1.069 33.004 31.823 0.187 0.000 1.010 167 V HN 0.458 nan 8.190 nan 0.000 0.443 168 V N 0.080 120.036 119.914 0.070 0.000 2.922 168 V HA 0.223 4.414 4.120 0.118 0.000 0.242 168 V C 1.065 177.171 176.094 0.019 0.000 1.094 168 V CA 0.892 63.210 62.300 0.030 0.000 1.106 168 V CB 0.100 31.926 31.823 0.004 0.000 0.799 168 V HN 0.688 nan 8.190 nan 0.000 0.474 169 D N 0.682 121.090 120.400 0.014 0.000 2.473 169 D HA 0.414 5.125 4.640 0.118 0.000 0.230 169 D C 1.101 177.415 176.300 0.023 0.000 1.097 169 D CA 0.907 54.910 54.000 0.006 0.000 0.861 169 D CB 1.242 42.031 40.800 -0.017 0.000 1.114 169 D HN 0.542 nan 8.370 nan 0.000 0.500 170 A N 0.957 123.819 122.820 0.070 0.000 2.287 170 A HA 0.269 4.660 4.320 0.118 0.000 0.273 170 A C 1.095 178.696 177.584 0.029 0.000 1.091 170 A CA -0.379 51.715 52.037 0.096 0.000 0.817 170 A CB 0.871 20.033 19.000 0.270 0.000 1.069 170 A HN 0.060 nan 8.150 nan 0.000 0.492 171 L N 0.053 121.239 121.223 -0.062 0.000 2.017 171 L HA 0.031 4.442 4.340 0.118 0.000 0.208 171 L C 0.762 177.435 176.870 -0.328 0.000 1.073 171 L CA 2.068 56.749 54.840 -0.265 0.000 0.745 171 L CB -0.633 41.178 42.059 -0.414 0.000 0.894 171 L HN 0.807 nan 8.230 nan 0.000 0.432 172 H N -3.767 115.306 119.070 0.004 0.000 2.977 172 H HA 0.252 4.873 4.556 0.109 0.000 0.350 172 H C 0.360 175.607 175.328 -0.135 0.000 1.238 172 H CA -0.543 55.482 56.048 -0.038 0.000 1.124 172 H CB 1.185 30.905 29.762 -0.069 0.000 1.866 172 H HN -0.061 nan 8.280 nan 0.000 0.550 173 L N 1.177 122.379 121.223 -0.033 0.000 2.013 173 L HA -0.137 4.274 4.340 0.118 0.000 0.212 173 L C 1.249 177.690 176.870 -0.715 0.000 1.073 173 L CA 1.970 56.575 54.840 -0.390 0.000 0.753 173 L CB -0.372 41.595 42.059 -0.154 0.000 0.890 173 L HN 0.520 nan 8.230 nan 0.000 0.432 174 K N -0.868 119.341 120.400 -0.318 0.000 2.522 174 K HA 0.084 4.474 4.320 0.118 0.000 0.194 174 K C 1.679 178.166 176.600 -0.187 0.000 1.026 174 K CA 0.488 56.621 56.287 -0.257 0.000 1.119 174 K CB -0.028 32.402 32.500 -0.116 0.000 0.856 174 K HN 0.296 nan 8.250 nan 0.000 0.513 175 S N 0.719 116.306 115.700 -0.189 0.000 2.507 175 S HA -0.076 4.465 4.470 0.118 0.000 0.235 175 S C 0.828 175.450 174.600 0.037 0.000 0.988 175 S CA 0.753 58.936 58.200 -0.029 0.000 0.944 175 S CB -0.080 63.164 63.200 0.073 0.000 0.762 175 S HN 0.520 nan 8.310 nan 0.000 0.526 176 F N -0.689 119.267 119.950 0.010 0.000 2.936 176 F HA 0.545 5.141 4.527 0.115 0.000 0.334 176 F C -0.002 175.788 175.800 -0.016 0.000 1.170 176 F CA -1.677 56.315 58.000 -0.014 0.000 1.104 176 F CB -0.532 38.454 39.000 -0.024 0.000 1.216 176 F HN 0.227 nan 8.300 nan 0.000 0.518 177 C N -1.602 117.609 119.300 -0.148 0.000 3.306 177 C HA 0.909 5.439 4.460 0.118 0.000 0.335 177 C C -0.692 174.258 174.990 -0.066 0.000 1.382 177 C CA -0.595 58.380 59.018 -0.070 0.000 1.254 177 C CB 1.423 29.110 27.740 -0.089 0.000 1.555 177 C HN 0.441 nan 8.230 nan 0.000 0.463 178 S N 0.383 116.074 115.700 -0.016 0.000 2.645 178 S HA 0.626 5.166 4.470 0.118 0.000 0.268 178 S C -1.452 173.171 174.600 0.038 0.000 1.110 178 S CA -0.589 57.623 58.200 0.021 0.000 0.823 178 S CB 1.219 64.457 63.200 0.064 0.000 1.091 178 S HN 0.877 nan 8.310 nan 0.000 0.466 179 M N 2.061 121.711 119.600 0.082 0.000 2.185 179 M HA 0.419 4.970 4.480 0.118 0.000 0.357 179 M C 0.890 177.277 176.300 0.146 0.000 1.260 179 M CA -0.264 55.094 55.300 0.096 0.000 1.124 179 M CB 0.285 33.015 32.600 0.217 0.000 1.600 179 M HN 0.849 nan 8.290 nan 0.000 0.467 180 A N 2.200 125.068 122.820 0.081 0.000 2.390 180 A HA 0.614 5.005 4.320 0.118 0.000 0.232 180 A C 0.839 178.426 177.584 0.004 0.000 1.233 180 A CA 0.566 52.668 52.037 0.109 0.000 0.907 180 A CB 0.214 19.267 19.000 0.089 0.000 0.967 180 A HN 0.897 nan 8.150 nan 0.000 0.512 181 G N -1.684 106.947 108.800 -0.281 0.000 2.349 181 G HA2 0.406 4.437 3.960 0.118 0.000 0.294 181 G HA3 0.406 4.437 3.960 0.118 0.000 0.294 181 G C -2.792 171.838 174.900 -0.449 0.000 1.380 181 G CA -0.250 44.417 45.100 -0.721 0.000 0.811 181 G HN -0.200 nan 8.290 nan 0.000 0.519 182 P HA -0.022 nan 4.420 nan 0.000 0.219 182 P C 0.863 177.991 177.300 -0.287 0.000 1.146 182 P CA 1.368 64.328 63.100 -0.233 0.000 0.808 182 P CB 0.302 31.983 31.700 -0.032 0.000 0.779 183 N N -1.777 116.853 118.700 -0.116 0.000 2.299 183 N HA 0.158 4.969 4.740 0.118 0.000 0.246 183 N C -1.129 174.435 175.510 0.090 0.000 1.254 183 N CA -0.202 52.861 53.050 0.023 0.000 0.879 183 N CB 0.004 38.519 38.487 0.046 0.000 1.214 183 N HN -0.118 nan 8.380 nan 0.000 0.510 184 L N 1.270 122.496 121.223 0.004 0.000 2.372 184 L HA 0.609 5.020 4.340 0.118 0.000 0.273 184 L C -1.247 175.612 176.870 -0.017 0.000 0.989 184 L CA -0.525 54.324 54.840 0.015 0.000 0.841 184 L CB 1.060 43.129 42.059 0.017 0.000 1.225 184 L HN 0.009 nan 8.230 nan 0.000 0.414 185 I N 5.153 125.710 120.570 -0.022 0.000 2.304 185 I HA 0.489 4.730 4.170 0.118 0.000 0.291 185 I C 0.549 176.645 176.117 -0.035 0.000 1.018 185 I CA -0.546 60.716 61.300 -0.063 0.000 1.260 185 I CB 1.579 39.496 38.000 -0.139 0.000 1.390 185 I HN 0.769 nan 8.210 nan 0.000 0.475 186 A N 7.321 130.134 122.820 -0.011 0.000 2.401 186 A HA 0.619 5.010 4.320 0.118 0.000 0.259 186 A C -0.624 176.961 177.584 0.002 0.000 1.103 186 A CA -0.001 52.033 52.037 -0.004 0.000 0.789 186 A CB 0.441 19.483 19.000 0.069 0.000 1.035 186 A HN 0.622 nan 8.150 nan 0.000 0.491 187 I N 1.245 121.811 120.570 -0.007 0.000 2.752 187 I HA 0.618 4.859 4.170 0.118 0.000 0.295 187 I C 0.517 176.646 176.117 0.020 0.000 1.219 187 I CA 0.056 61.374 61.300 0.031 0.000 1.030 187 I CB 1.985 39.992 38.000 0.013 0.000 1.259 187 I HN 0.775 nan 8.210 nan 0.000 0.423 188 G N 2.801 111.640 108.800 0.065 0.000 2.616 188 G HA2 0.387 4.418 3.960 0.118 0.000 0.268 188 G HA3 0.387 4.418 3.960 0.118 0.000 0.268 188 G C 0.448 175.330 174.900 -0.031 0.000 1.213 188 G CA 0.239 45.347 45.100 0.013 0.000 0.926 188 G HN 0.868 nan 8.290 nan 0.000 0.523 189 S N -1.583 114.089 115.700 -0.047 0.000 2.540 189 S HA 0.167 4.708 4.470 0.118 0.000 0.218 189 S C 1.265 175.823 174.600 -0.069 0.000 0.977 189 S CA 0.442 58.609 58.200 -0.055 0.000 0.918 189 S CB -0.329 62.843 63.200 -0.046 0.000 0.806 189 S HN 0.972 nan 8.310 nan 0.000 0.496 190 S N 1.143 116.790 115.700 -0.089 0.000 2.589 190 S HA 0.232 4.772 4.470 0.118 0.000 0.265 190 S C 0.986 175.513 174.600 -0.123 0.000 1.342 190 S CA -0.168 57.971 58.200 -0.102 0.000 1.005 190 S CB 0.816 63.943 63.200 -0.121 0.000 0.909 190 S HN 0.481 nan 8.310 nan 0.000 0.555 191 E N 1.073 121.210 120.200 -0.104 0.000 2.070 191 E HA -0.238 4.183 4.350 0.118 0.000 0.197 191 E C 2.014 178.526 176.600 -0.147 0.000 1.004 191 E CA 1.868 58.206 56.400 -0.103 0.000 0.805 191 E CB -0.414 29.240 29.700 -0.078 0.000 0.744 191 E HN 0.871 nan 8.360 nan 0.000 0.451 192 S N 0.358 115.942 115.700 -0.194 0.000 2.368 192 S HA -0.044 4.497 4.470 0.118 0.000 0.224 192 S C 2.239 176.565 174.600 -0.457 0.000 1.029 192 S CA 0.896 58.929 58.200 -0.278 0.000 0.988 192 S CB -0.299 62.730 63.200 -0.286 0.000 0.838 192 S HN 0.405 nan 8.310 nan 0.000 0.462 193 A N 1.631 124.125 122.820 -0.544 0.000 1.898 193 A HA -0.057 4.334 4.320 0.118 0.000 0.216 193 A C 2.408 179.835 177.584 -0.262 0.000 1.181 193 A CA 1.308 52.953 52.037 -0.653 0.000 0.620 193 A CB -0.627 18.149 19.000 -0.373 0.000 0.819 193 A HN 0.471 nan 8.150 nan 0.000 0.442 194 Q N -0.317 119.378 119.800 -0.176 0.000 2.119 194 Q HA -0.139 4.271 4.340 0.118 0.000 0.201 194 Q C 2.050 177.995 176.000 -0.092 0.000 0.972 194 Q CA 1.600 57.342 55.803 -0.102 0.000 0.847 194 Q CB -0.326 28.362 28.738 -0.083 0.000 0.903 194 Q HN 0.796 nan 8.270 nan 0.000 0.433 195 K N 0.443 120.776 120.400 -0.111 0.000 2.057 195 K HA -0.096 4.294 4.320 0.118 0.000 0.207 195 K C 1.966 178.528 176.600 -0.063 0.000 1.049 195 K CA 1.158 57.397 56.287 -0.080 0.000 0.931 195 K CB 0.004 32.454 32.500 -0.084 0.000 0.714 195 K HN 0.109 nan 8.250 nan 0.000 0.440 196 A N 1.446 124.220 122.820 -0.077 0.000 1.898 196 A HA -0.142 4.249 4.320 0.118 0.000 0.216 196 A C 2.068 179.643 177.584 -0.014 0.000 1.181 196 A CA 1.312 53.351 52.037 0.004 0.000 0.620 196 A CB -0.599 18.479 19.000 0.130 0.000 0.819 196 A HN 0.413 nan 8.150 nan 0.000 0.442 197 L N 0.227 121.435 121.223 -0.025 0.000 2.042 197 L HA -0.179 4.232 4.340 0.118 0.000 0.210 197 L C 2.327 179.145 176.870 -0.087 0.000 1.076 197 L CA 2.773 57.569 54.840 -0.074 0.000 0.749 197 L CB -0.442 41.588 42.059 -0.049 0.000 0.893 197 L HN 0.460 nan 8.230 nan 0.000 0.432 198 K N -0.232 120.135 120.400 -0.055 0.000 2.097 198 K HA -0.171 4.219 4.320 0.118 0.000 0.206 198 K C 2.080 178.662 176.600 -0.030 0.000 1.049 198 K CA 1.940 58.204 56.287 -0.038 0.000 0.933 198 K CB -0.274 32.208 32.500 -0.030 0.000 0.717 198 K HN 0.493 nan 8.250 nan 0.000 0.442 199 I N 0.962 121.514 120.570 -0.031 0.000 2.252 199 I HA -0.283 3.958 4.170 0.118 0.000 0.245 199 I C 2.557 178.659 176.117 -0.024 0.000 1.102 199 I CA 1.151 62.446 61.300 -0.007 0.000 1.385 199 I CB -0.157 37.849 38.000 0.009 0.000 1.064 199 I HN 0.211 nan 8.210 nan 0.000 0.414 200 M N -0.184 119.329 119.600 -0.145 0.000 2.108 200 M HA -0.279 4.272 4.480 0.118 0.000 0.261 200 M C 2.379 178.588 176.300 -0.152 0.000 1.066 200 M CA 1.926 56.995 55.300 -0.384 0.000 1.107 200 M CB -0.496 31.531 32.600 -0.956 0.000 1.356 200 M HN 0.283 nan 8.290 nan 0.000 0.406 201 Q N -0.225 119.522 119.800 -0.089 0.000 2.119 201 Q HA -0.243 4.168 4.340 0.118 0.000 0.201 201 Q C 2.014 178.071 176.000 0.095 0.000 0.972 201 Q CA 1.462 57.297 55.803 0.054 0.000 0.847 201 Q CB -0.311 28.445 28.738 0.030 0.000 0.903 201 Q HN 0.607 nan 8.270 nan 0.000 0.433 202 Q N 0.469 120.307 119.800 0.062 0.000 2.224 202 Q HA -0.107 4.303 4.340 0.118 0.000 0.203 202 Q C 1.752 177.817 176.000 0.108 0.000 0.970 202 Q CA 0.943 56.788 55.803 0.070 0.000 0.865 202 Q CB 0.108 28.873 28.738 0.046 0.000 0.922 202 Q HN 0.380 nan 8.270 nan 0.000 0.445 203 M N -0.127 119.568 119.600 0.159 0.000 2.541 203 M HA 0.096 4.647 4.480 0.118 0.000 0.252 203 M C 0.523 176.962 176.300 0.232 0.000 1.125 203 M CA -0.004 55.416 55.300 0.199 0.000 1.091 203 M CB 0.726 33.487 32.600 0.267 0.000 1.420 203 M HN -0.014 nan 8.290 nan 0.000 0.486 204 S N -0.127 115.736 115.700 0.272 0.000 2.537 204 S HA 0.216 4.756 4.470 0.118 0.000 0.301 204 S C 0.150 174.857 174.600 0.178 0.000 1.092 204 S CA -0.788 57.577 58.200 0.275 0.000 1.048 204 S CB 1.153 64.645 63.200 0.487 0.000 1.053 204 S HN 0.135 nan 8.310 nan 0.000 0.501 205 D N 1.292 121.774 120.400 0.136 0.000 2.340 205 D HA 0.082 4.792 4.640 0.118 0.000 0.220 205 D C -0.013 176.318 176.300 0.051 0.000 1.039 205 D CA 0.541 54.587 54.000 0.077 0.000 0.866 205 D CB -0.087 40.747 40.800 0.057 0.000 0.913 205 D HN 0.652 nan 8.370 nan 0.000 0.523 206 H N 0.809 119.854 119.070 -0.042 0.000 2.489 206 H HA 0.256 4.882 4.556 0.117 0.000 0.322 206 H C -0.123 175.039 175.328 -0.278 0.000 1.091 206 H CA -0.673 55.252 56.048 -0.206 0.000 1.291 206 H CB 0.771 30.314 29.762 -0.365 0.000 1.436 206 H HN -0.270 nan 8.280 nan 0.000 0.480 207 R N 5.502 125.471 120.500 -0.886 0.000 2.210 207 R HA 0.145 4.556 4.340 0.118 0.000 0.338 207 R C -1.170 174.759 176.300 -0.618 0.000 1.062 207 R CA -0.370 55.410 56.100 -0.533 0.000 0.902 207 R CB -0.010 30.080 30.300 -0.349 0.000 1.050 207 R HN 0.602 nan 8.270 nan 0.000 0.461 208 Y N 2.162 122.409 120.300 -0.089 0.000 2.320 208 Y HA 0.171 4.794 4.550 0.122 0.000 0.324 208 Y C 0.620 176.493 175.900 -0.045 0.000 1.190 208 Y CA -0.290 57.806 58.100 -0.006 0.000 1.215 208 Y CB 1.046 39.531 38.460 0.042 0.000 1.221 208 Y HN 0.507 nan 8.280 nan 0.000 0.486 209 D N 1.949 122.422 120.400 0.122 0.000 2.312 209 D HA 0.252 4.963 4.640 0.118 0.000 0.248 209 D C -0.681 175.650 176.300 0.052 0.000 1.086 209 D CA -0.496 53.536 54.000 0.053 0.000 0.948 209 D CB 1.413 42.230 40.800 0.028 0.000 1.162 209 D HN 0.522 nan 8.370 nan 0.000 0.446 210 K N -0.279 120.128 120.400 0.011 0.000 2.375 210 K HA 0.625 5.016 4.320 0.118 0.000 0.249 210 K C -1.255 175.322 176.600 -0.038 0.000 0.942 210 K CA -1.025 55.254 56.287 -0.013 0.000 0.806 210 K CB 1.865 34.352 32.500 -0.021 0.000 1.227 210 K HN 0.153 nan 8.250 nan 0.000 0.430 211 L N 1.970 123.156 121.223 -0.061 0.000 2.337 211 L HA 0.312 4.723 4.340 0.118 0.000 0.269 211 L C -1.232 175.558 176.870 -0.134 0.000 1.018 211 L CA 0.151 54.921 54.840 -0.116 0.000 0.876 211 L CB 1.467 43.437 42.059 -0.148 0.000 1.236 211 L HN 0.772 nan 8.230 nan 0.000 0.436 212 T N 4.398 118.880 114.554 -0.120 0.000 2.771 212 T HA 0.569 4.990 4.350 0.118 0.000 0.291 212 T C -0.186 174.432 174.700 -0.137 0.000 0.954 212 T CA -0.312 61.726 62.100 -0.104 0.000 1.045 212 T CB 1.060 69.885 68.868 -0.073 0.000 0.917 212 T HN 0.448 nan 8.240 nan 0.000 0.484 213 V N 2.240 122.081 119.914 -0.123 0.000 2.769 213 V HA 0.616 4.806 4.120 0.118 0.000 0.312 213 V C -2.122 173.928 176.094 -0.073 0.000 1.061 213 V CA -2.454 59.771 62.300 -0.126 0.000 0.931 213 V CB 2.043 33.776 31.823 -0.150 0.000 1.010 213 V HN 0.468 nan 8.190 nan 0.000 0.433 214 P HA 0.050 nan 4.420 nan 0.000 0.225 214 P C -0.121 177.160 177.300 -0.033 0.000 1.156 214 P CA 0.779 63.860 63.100 -0.032 0.000 0.787 214 P CB 0.303 31.997 31.700 -0.010 0.000 0.802 215 D N 0.986 121.348 120.400 -0.063 0.000 2.373 215 D HA 0.062 4.773 4.640 0.118 0.000 0.227 215 D C 0.408 176.615 176.300 -0.154 0.000 1.091 215 D CA -0.312 53.610 54.000 -0.130 0.000 0.840 215 D CB 1.431 42.058 40.800 -0.288 0.000 1.060 215 D HN -0.136 nan 8.370 nan 0.000 0.502 216 D N 0.853 121.205 120.400 -0.080 0.000 2.133 216 D HA -0.160 4.551 4.640 0.118 0.000 0.195 216 D C 2.171 178.460 176.300 -0.019 0.000 0.997 216 D CA 1.543 55.537 54.000 -0.011 0.000 0.840 216 D CB -0.016 40.807 40.800 0.038 0.000 0.947 216 D HN 0.470 nan 8.370 nan 0.000 0.452 217 T N -2.013 112.478 114.554 -0.105 0.000 3.035 217 T HA 0.128 4.548 4.350 0.118 0.000 0.268 217 T C 1.813 176.418 174.700 -0.158 0.000 1.109 217 T CA 0.862 62.910 62.100 -0.087 0.000 1.119 217 T CB -0.092 68.758 68.868 -0.030 0.000 0.900 217 T HN 0.083 nan 8.240 nan 0.000 0.503 218 A N 0.916 123.540 122.820 -0.328 0.000 2.206 218 A HA 0.635 5.026 4.320 0.118 0.000 0.211 218 A C 2.470 180.113 177.584 0.098 0.000 1.158 218 A CA 0.788 52.731 52.037 -0.157 0.000 0.761 218 A CB -0.852 18.008 19.000 -0.234 0.000 0.801 218 A HN 0.678 nan 8.150 nan 0.000 0.473 219 A N -0.062 122.792 122.820 0.058 0.000 2.209 219 A HA -0.009 4.382 4.320 0.118 0.000 0.212 219 A C 1.097 178.752 177.584 0.118 0.000 1.158 219 A CA 0.235 52.339 52.037 0.113 0.000 0.742 219 A CB -0.363 18.678 19.000 0.069 0.000 0.790 219 A HN 0.486 nan 8.150 nan 0.000 0.472 220 N N 0.883 119.632 118.700 0.082 0.000 2.408 220 N HA 0.323 5.134 4.740 0.118 0.000 0.257 220 N C -0.593 174.968 175.510 0.085 0.000 1.064 220 N CA 0.369 53.460 53.050 0.067 0.000 0.952 220 N CB 0.711 39.224 38.487 0.042 0.000 1.093 220 N HN 0.518 nan 8.380 nan 0.000 0.490 221 C N 2.454 121.811 119.300 0.094 0.000 3.236 221 C HA 0.694 5.224 4.460 0.118 0.000 0.312 221 C C -0.400 174.647 174.990 0.095 0.000 1.374 221 C CA -1.092 57.970 59.018 0.074 0.000 1.455 221 C CB 0.403 28.184 27.740 0.069 0.000 1.834 221 C HN 0.565 nan 8.230 nan 0.000 0.460 222 I N 1.491 122.108 120.570 0.079 0.000 2.418 222 I HA 0.340 4.580 4.170 0.118 0.000 0.287 222 I C -1.143 175.037 176.117 0.105 0.000 1.008 222 I CA -0.302 61.042 61.300 0.075 0.000 1.104 222 I CB 1.305 39.311 38.000 0.009 0.000 1.264 222 I HN 0.763 nan 8.210 nan 0.000 0.438 223 Y N 7.868 128.182 120.300 0.023 0.000 2.320 223 Y HA 0.737 5.353 4.550 0.109 0.000 0.334 223 Y C -1.408 174.449 175.900 -0.071 0.000 1.055 223 Y CA -0.565 57.554 58.100 0.031 0.000 1.143 223 Y CB 0.978 39.502 38.460 0.107 0.000 1.193 223 Y HN 0.401 nan 8.280 nan 0.000 0.477 224 L N 5.334 126.037 121.223 -0.866 0.000 2.409 224 L HA 0.409 4.820 4.340 0.118 0.000 0.262 224 L C -0.888 175.433 176.870 -0.915 0.000 0.992 224 L CA -0.714 53.672 54.840 -0.757 0.000 0.817 224 L CB 2.323 44.158 42.059 -0.374 0.000 1.350 224 L HN 0.684 nan 8.230 nan 0.000 0.411 225 N N 2.308 120.622 118.700 -0.642 0.000 2.469 225 N HA 0.537 5.348 4.740 0.118 0.000 0.253 225 N C -1.400 173.993 175.510 -0.195 0.000 0.970 225 N CA -0.496 52.334 53.050 -0.366 0.000 0.940 225 N CB 0.768 39.104 38.487 -0.251 0.000 1.128 225 N HN 0.373 nan 8.380 nan 0.000 0.503 226 I N 5.400 125.895 120.570 -0.126 0.000 2.389 226 I HA 0.292 4.533 4.170 0.118 0.000 0.288 226 I C -1.626 174.465 176.117 -0.042 0.000 0.999 226 I CA -2.382 58.865 61.300 -0.089 0.000 1.129 226 I CB 1.370 39.313 38.000 -0.095 0.000 1.288 226 I HN 0.432 nan 8.210 nan 0.000 0.444 227 P HA -0.199 nan 4.420 nan 0.000 0.217 227 P C 1.316 178.611 177.300 -0.009 0.000 1.158 227 P CA 1.699 64.790 63.100 -0.015 0.000 0.887 227 P CB 0.271 31.960 31.700 -0.019 0.000 0.792 228 S N -3.073 112.616 115.700 -0.018 0.000 2.634 228 S HA 0.210 4.750 4.470 0.118 0.000 0.221 228 S C 1.177 175.771 174.600 -0.010 0.000 0.952 228 S CA 0.159 58.351 58.200 -0.014 0.000 0.930 228 S CB -0.382 62.807 63.200 -0.020 0.000 0.780 228 S HN 0.138 nan 8.310 nan 0.000 0.498 229 K N -0.565 119.831 120.400 -0.007 0.000 2.658 229 K HA 0.407 4.798 4.320 0.118 0.000 0.202 229 K C 0.994 177.608 176.600 0.022 0.000 1.563 229 K CA 0.347 56.635 56.287 0.000 0.000 1.129 229 K CB 1.024 33.515 32.500 -0.014 0.000 1.507 229 K HN 0.381 nan 8.250 nan 0.000 0.581 230 G N 1.521 110.343 108.800 0.037 0.000 2.481 230 G HA2 -0.252 3.779 3.960 0.118 0.000 0.230 230 G HA3 -0.252 3.779 3.960 0.118 0.000 0.230 230 G C -0.942 174.066 174.900 0.180 0.000 1.210 230 G CA -0.485 44.683 45.100 0.113 0.000 0.936 230 G HN 0.366 nan 8.290 nan 0.000 0.583 231 H N 0.330 119.394 119.070 -0.010 0.000 2.934 231 H HA 0.425 5.052 4.556 0.118 0.000 0.273 231 H C -0.085 175.297 175.328 0.089 0.000 1.121 231 H CA -0.279 55.792 56.048 0.038 0.000 1.451 231 H CB 0.735 30.497 29.762 0.001 0.000 1.469 231 H HN 0.359 nan 8.280 nan 0.000 0.476 232 V N 5.182 125.143 119.914 0.078 0.000 2.547 232 V HA 0.202 4.393 4.120 0.118 0.000 0.299 232 V C -0.265 175.934 176.094 0.174 0.000 1.040 232 V CA -0.762 61.595 62.300 0.094 0.000 0.913 232 V CB 2.039 33.832 31.823 -0.049 0.000 0.992 232 V HN 0.421 nan 8.190 nan 0.000 0.449 233 L N 5.390 126.746 121.223 0.222 0.000 2.441 233 L HA 0.624 5.035 4.340 0.118 0.000 0.270 233 L C -1.118 175.806 176.870 0.090 0.000 0.973 233 L CA -0.224 54.736 54.840 0.200 0.000 0.842 233 L CB 1.613 43.804 42.059 0.220 0.000 1.239 233 L HN 0.473 nan 8.230 nan 0.000 0.406 234 L N 5.854 127.081 121.223 0.007 0.000 2.276 234 L HA 0.546 4.956 4.340 0.118 0.000 0.286 234 L C -0.298 176.512 176.870 -0.101 0.000 1.061 234 L CA 0.026 54.814 54.840 -0.086 0.000 0.807 234 L CB 0.672 42.670 42.059 -0.101 0.000 1.177 234 L HN 0.814 nan 8.230 nan 0.000 0.429 235 H N 1.229 120.162 119.070 -0.227 0.000 2.985 235 H HA 0.735 5.348 4.556 0.096 0.000 0.360 235 H C -0.652 174.542 175.328 -0.224 0.000 1.221 235 H CA -1.275 54.514 56.048 -0.431 0.000 1.121 235 H CB 0.887 30.015 29.762 -1.058 0.000 1.854 235 H HN 0.232 nan 8.280 nan 0.000 0.551 236 R N 0.715 121.213 120.500 -0.005 0.000 2.694 236 R HA 0.204 4.615 4.340 0.118 0.000 0.268 236 R C 0.081 176.490 176.300 0.182 0.000 1.061 236 R CA 0.209 56.383 56.100 0.123 0.000 1.133 236 R CB 0.272 30.750 30.300 0.297 0.000 1.020 236 R HN 0.968 nan 8.270 nan 0.000 0.475 237 T N -1.088 113.528 114.554 0.103 0.000 2.868 237 T HA 0.176 4.597 4.350 0.118 0.000 0.292 237 T C -1.620 173.163 174.700 0.138 0.000 1.028 237 T CA -1.523 60.626 62.100 0.082 0.000 1.059 237 T CB 1.001 69.880 68.868 0.019 0.000 0.991 237 T HN 0.253 nan 8.240 nan 0.000 0.531 238 P HA -0.039 nan 4.420 nan 0.000 0.218 238 P C 1.069 178.402 177.300 0.056 0.000 1.149 238 P CA 0.956 64.121 63.100 0.109 0.000 0.817 238 P CB 0.062 31.818 31.700 0.093 0.000 0.785 239 E N 0.149 120.363 120.200 0.025 0.000 2.110 239 E HA -0.164 4.256 4.350 0.118 0.000 0.193 239 E C 1.988 178.549 176.600 -0.064 0.000 0.988 239 E CA 1.217 57.610 56.400 -0.012 0.000 0.804 239 E CB -0.654 29.037 29.700 -0.016 0.000 0.745 239 E HN 0.449 nan 8.360 nan 0.000 0.458 240 E N -1.193 118.952 120.200 -0.091 0.000 2.102 240 E HA 0.009 4.429 4.350 0.118 0.000 0.190 240 E C -0.132 176.143 176.600 -0.542 0.000 0.971 240 E CA 0.540 56.759 56.400 -0.301 0.000 0.821 240 E CB 0.295 29.852 29.700 -0.238 0.000 0.777 240 E HN 0.266 nan 8.360 nan 0.000 0.460 241 Y N -0.150 120.192 120.300 0.070 0.000 2.513 241 Y HA 0.175 4.758 4.550 0.055 0.000 0.341 241 Y C -1.968 173.982 175.900 0.084 0.000 1.075 241 Y CA -1.708 56.439 58.100 0.078 0.000 1.190 241 Y CB 1.391 39.911 38.460 0.101 0.000 1.111 241 Y HN 0.059 nan 8.280 nan 0.000 0.644 242 P HA -0.192 nan 4.420 nan 0.000 0.216 242 P C 0.918 178.290 177.300 0.120 0.000 1.150 242 P CA 1.638 64.808 63.100 0.117 0.000 0.837 242 P CB 0.623 32.365 31.700 0.070 0.000 0.786 243 E N -0.253 120.021 120.200 0.123 0.000 2.216 243 E HA -0.021 4.400 4.350 0.118 0.000 0.192 243 E C 2.170 178.815 176.600 0.076 0.000 0.988 243 E CA 0.801 57.251 56.400 0.084 0.000 0.834 243 E CB -0.742 28.998 29.700 0.068 0.000 0.772 243 E HN 0.263 nan 8.360 nan 0.000 0.479 244 S N 0.849 116.625 115.700 0.125 0.000 2.425 244 S HA 0.046 4.586 4.470 0.118 0.000 0.225 244 S C 2.027 176.730 174.600 0.172 0.000 1.024 244 S CA 0.649 58.910 58.200 0.102 0.000 0.951 244 S CB 0.048 63.327 63.200 0.132 0.000 0.796 244 S HN 0.364 nan 8.310 nan 0.000 0.498 245 A N 2.104 125.063 122.820 0.233 0.000 1.972 245 A HA -0.122 4.269 4.320 0.118 0.000 0.219 245 A C 1.984 179.637 177.584 0.115 0.000 1.169 245 A CA 1.376 53.553 52.037 0.233 0.000 0.635 245 A CB -0.403 18.738 19.000 0.235 0.000 0.810 245 A HN 0.427 nan 8.150 nan 0.000 0.446 246 K N -0.460 119.983 120.400 0.073 0.000 2.147 246 K HA -0.076 4.315 4.320 0.118 0.000 0.205 246 K C 1.809 178.397 176.600 -0.021 0.000 1.049 246 K CA 1.371 57.675 56.287 0.029 0.000 0.936 246 K CB -0.294 32.220 32.500 0.024 0.000 0.722 246 K HN 0.347 nan 8.250 nan 0.000 0.446 247 V N 0.335 120.205 119.914 -0.073 0.000 2.323 247 V HA -0.237 3.954 4.120 0.118 0.000 0.244 247 V C 1.820 177.775 176.094 -0.232 0.000 1.041 247 V CA 1.580 63.774 62.300 -0.177 0.000 1.025 247 V CB -0.591 31.064 31.823 -0.280 0.000 0.656 247 V HN 0.238 nan 8.190 nan 0.000 0.451 248 Y N 0.783 120.966 120.300 -0.194 0.000 2.207 248 Y HA -0.238 4.401 4.550 0.150 0.000 0.287 248 Y C 2.576 178.329 175.900 -0.246 0.000 1.156 248 Y CA 1.807 59.708 58.100 -0.332 0.000 1.182 248 Y CB -0.254 37.742 38.460 -0.774 0.000 0.979 248 Y HN 0.310 nan 8.280 nan 0.000 0.521 249 E N 0.099 120.285 120.200 -0.022 0.000 2.333 249 E HA -0.175 4.246 4.350 0.118 0.000 0.198 249 E C 1.637 178.249 176.600 0.021 0.000 1.007 249 E CA 0.794 57.206 56.400 0.021 0.000 0.845 249 E CB -0.089 29.639 29.700 0.047 0.000 0.766 249 E HN 0.462 nan 8.360 nan 0.000 0.507 250 K N 0.331 120.728 120.400 -0.005 0.000 2.504 250 K HA 0.016 4.407 4.320 0.118 0.000 0.195 250 K C 0.283 176.898 176.600 0.024 0.000 1.036 250 K CA 0.277 56.566 56.287 0.003 0.000 0.984 250 K CB 0.148 32.636 32.500 -0.020 0.000 0.788 250 K HN 0.126 nan 8.250 nan 0.000 0.488 251 L N 2.384 123.627 121.223 0.033 0.000 2.384 251 L HA 0.083 4.494 4.340 0.118 0.000 0.258 251 L C 0.830 177.789 176.870 0.149 0.000 1.266 251 L CA -0.286 54.612 54.840 0.096 0.000 1.162 251 L CB 0.169 42.255 42.059 0.044 0.000 1.375 251 L HN -0.092 nan 8.230 nan 0.000 0.420 252 K N 0.993 121.460 120.400 0.112 0.000 2.504 252 K HA -0.074 4.317 4.320 0.118 0.000 0.195 252 K C 1.106 177.768 176.600 0.104 0.000 1.036 252 K CA 0.451 56.795 56.287 0.096 0.000 0.984 252 K CB -0.007 32.528 32.500 0.058 0.000 0.788 252 K HN 0.596 nan 8.250 nan 0.000 0.488 253 D N -0.921 119.567 120.400 0.146 0.000 2.339 253 D HA -0.032 4.679 4.640 0.118 0.000 0.217 253 D C -0.101 176.242 176.300 0.072 0.000 1.050 253 D CA 0.038 54.090 54.000 0.087 0.000 0.856 253 D CB -0.097 40.741 40.800 0.064 0.000 0.922 253 D HN 0.112 nan 8.370 nan 0.000 0.518 254 H N -0.537 118.601 119.070 0.114 0.000 2.797 254 H HA 0.392 5.023 4.556 0.126 0.000 0.372 254 H C -0.686 174.718 175.328 0.127 0.000 1.168 254 H CA -0.884 55.265 56.048 0.169 0.000 1.163 254 H CB 1.781 31.673 29.762 0.217 0.000 1.778 254 H HN -0.120 nan 8.280 nan 0.000 0.551 255 M N 3.265 123.015 119.600 0.249 0.000 2.193 255 M HA 0.270 4.820 4.480 0.118 0.000 0.342 255 M C -1.420 174.987 176.300 0.178 0.000 1.413 255 M CA -0.250 55.148 55.300 0.162 0.000 1.191 255 M CB -0.144 32.515 32.600 0.099 0.000 1.633 255 M HN 0.376 nan 8.290 nan 0.000 0.458 256 L N 6.806 128.131 121.223 0.170 0.000 2.289 256 L HA 0.525 4.936 4.340 0.118 0.000 0.285 256 L C -0.627 176.301 176.870 0.097 0.000 1.049 256 L CA -0.480 54.481 54.840 0.201 0.000 0.804 256 L CB 1.369 43.594 42.059 0.276 0.000 1.195 256 L HN 0.689 nan 8.230 nan 0.000 0.428 257 I N 4.547 125.112 120.570 -0.008 0.000 2.448 257 I HA 0.297 4.538 4.170 0.118 0.000 0.281 257 I C -2.375 173.522 176.117 -0.365 0.000 1.027 257 I CA -1.990 59.233 61.300 -0.129 0.000 1.111 257 I CB 1.925 39.865 38.000 -0.099 0.000 1.236 257 I HN 0.284 nan 8.210 nan 0.000 0.452 258 P HA 0.175 nan 4.420 nan 0.000 0.271 258 P C -0.739 176.405 177.300 -0.260 0.000 1.220 258 P CA -0.135 62.645 63.100 -0.533 0.000 0.768 258 P CB 1.078 32.607 31.700 -0.285 0.000 0.848 259 V N 2.488 122.278 119.914 -0.207 0.000 2.525 259 V HA 0.266 4.457 4.120 0.118 0.000 0.299 259 V C 0.351 176.438 176.094 -0.012 0.000 1.034 259 V CA -0.666 61.593 62.300 -0.068 0.000 0.863 259 V CB 1.785 33.598 31.823 -0.017 0.000 0.999 259 V HN 0.527 nan 8.190 nan 0.000 0.423 260 S N 3.518 119.220 115.700 0.004 0.000 2.562 260 S HA 0.245 4.786 4.470 0.118 0.000 0.281 260 S C 0.523 175.145 174.600 0.037 0.000 1.333 260 S CA 0.276 58.485 58.200 0.015 0.000 1.052 260 S CB 0.071 63.272 63.200 0.003 0.000 0.884 260 S HN 0.901 nan 8.310 nan 0.000 0.506 261 N N 1.162 119.887 118.700 0.042 0.000 2.361 261 N HA 0.093 4.904 4.740 0.118 0.000 0.253 261 N C 1.059 176.600 175.510 0.051 0.000 1.413 261 N CA 0.521 53.600 53.050 0.049 0.000 0.821 261 N CB 0.193 38.725 38.487 0.074 0.000 1.380 261 N HN 0.475 nan 8.380 nan 0.000 0.493 262 S N -0.357 115.358 115.700 0.026 0.000 2.383 262 S HA -0.145 4.395 4.470 0.118 0.000 0.229 262 S C 1.510 176.129 174.600 0.031 0.000 1.030 262 S CA 0.948 59.157 58.200 0.015 0.000 1.002 262 S CB -0.157 63.033 63.200 -0.015 0.000 0.829 262 S HN 0.223 nan 8.310 nan 0.000 0.467 263 E N 1.642 121.860 120.200 0.030 0.000 2.072 263 E HA 0.136 4.557 4.350 0.118 0.000 0.190 263 E C 2.198 178.844 176.600 0.077 0.000 0.982 263 E CA 0.699 57.123 56.400 0.041 0.000 0.803 263 E CB -0.529 29.181 29.700 0.017 0.000 0.755 263 E HN 0.536 nan 8.360 nan 0.000 0.453 264 L N 0.790 122.069 121.223 0.093 0.000 2.291 264 L HA -0.077 4.334 4.340 0.118 0.000 0.214 264 L C 2.438 179.393 176.870 0.141 0.000 1.120 264 L CA 0.716 55.664 54.840 0.180 0.000 0.799 264 L CB -0.227 41.980 42.059 0.247 0.000 0.925 264 L HN 0.148 nan 8.230 nan 0.000 0.446 265 E N 0.862 121.119 120.200 0.095 0.000 2.268 265 E HA -0.212 4.209 4.350 0.118 0.000 0.195 265 E C 1.900 178.537 176.600 0.062 0.000 0.995 265 E CA 0.819 57.264 56.400 0.075 0.000 0.836 265 E CB 0.202 29.966 29.700 0.108 0.000 0.763 265 E HN 0.385 nan 8.360 nan 0.000 0.491 266 K N -0.009 120.433 120.400 0.069 0.000 2.280 266 K HA -0.097 4.293 4.320 0.118 0.000 0.202 266 K C 1.449 178.083 176.600 0.058 0.000 1.047 266 K CA 1.302 57.625 56.287 0.060 0.000 0.942 266 K CB 0.192 32.729 32.500 0.061 0.000 0.739 266 K HN 0.171 nan 8.250 nan 0.000 0.457 267 V N -2.308 117.652 119.914 0.076 0.000 2.982 267 V HA 0.201 4.392 4.120 0.118 0.000 0.368 267 V C -0.693 175.368 176.094 -0.055 0.000 1.350 267 V CA -0.444 61.894 62.300 0.065 0.000 1.251 267 V CB -0.227 31.702 31.823 0.176 0.000 1.284 267 V HN 0.164 nan 8.190 nan 0.000 0.533 268 D N -0.047 120.312 120.400 -0.068 0.000 3.076 268 D HA -0.131 4.580 4.640 0.118 0.000 0.218 268 D C 0.786 176.947 176.300 -0.233 0.000 1.156 268 D CA 1.569 55.494 54.000 -0.126 0.000 0.921 268 D CB -1.244 39.470 40.800 -0.144 0.000 1.113 268 D HN 0.891 nan 8.370 nan 0.000 0.418 269 G N 0.127 108.755 108.800 -0.287 0.000 2.322 269 G HA2 0.586 4.617 3.960 0.118 0.000 0.309 269 G HA3 0.586 4.617 3.960 0.118 0.000 0.309 269 G C 0.669 175.547 174.900 -0.036 0.000 1.121 269 G CA -0.530 44.370 45.100 -0.333 0.000 0.886 269 G HN 0.098 nan 8.290 nan 0.000 0.447 270 L N 1.438 122.657 121.223 -0.007 0.000 2.884 270 L HA 0.442 4.853 4.340 0.118 0.000 0.199 270 L C 1.832 178.746 176.870 0.074 0.000 1.828 270 L CA -0.928 53.941 54.840 0.050 0.000 2.124 270 L CB 0.199 42.285 42.059 0.046 0.000 2.736 270 L HN 0.390 nan 8.230 nan 0.000 0.592 271 L N -0.404 120.879 121.223 0.101 0.000 2.127 271 L HA -0.090 4.321 4.340 0.118 0.000 0.203 271 L C 2.663 179.660 176.870 0.213 0.000 1.080 271 L CA 1.410 56.353 54.840 0.171 0.000 0.768 271 L CB -0.494 41.671 42.059 0.177 0.000 0.924 271 L HN 0.842 nan 8.230 nan 0.000 0.444 272 T N -2.765 111.877 114.554 0.146 0.000 2.962 272 T HA -0.194 4.226 4.350 0.118 0.000 0.270 272 T C 2.008 176.796 174.700 0.146 0.000 1.088 272 T CA 0.943 63.129 62.100 0.143 0.000 1.127 272 T CB -1.145 67.774 68.868 0.085 0.000 0.883 272 T HN 0.584 nan 8.240 nan 0.000 0.493 273 C N 1.168 120.543 119.300 0.125 0.000 2.419 273 C HA 0.132 4.663 4.460 0.118 0.000 0.281 273 C C 2.588 177.717 174.990 0.232 0.000 1.336 273 C CA 0.269 59.383 59.018 0.159 0.000 1.770 273 C CB -1.685 26.141 27.740 0.142 0.000 1.929 273 C HN 0.445 nan 8.230 nan 0.000 0.509 274 S N 1.065 116.861 115.700 0.160 0.000 2.597 274 S HA 0.228 4.769 4.470 0.118 0.000 0.224 274 S C 0.494 175.227 174.600 0.222 0.000 0.955 274 S CA 0.446 58.700 58.200 0.090 0.000 0.933 274 S CB -0.255 62.757 63.200 -0.312 0.000 0.788 274 S HN 0.936 nan 8.310 nan 0.000 0.488 275 S N -0.096 115.754 115.700 0.249 0.000 2.556 275 S HA 0.708 5.248 4.470 0.118 0.000 0.271 275 S C -1.057 173.618 174.600 0.125 0.000 1.135 275 S CA -0.779 57.543 58.200 0.203 0.000 0.858 275 S CB 1.812 65.139 63.200 0.211 0.000 1.114 275 S HN -0.092 nan 8.310 nan 0.000 0.468 276 V N 2.497 122.464 119.914 0.089 0.000 2.407 276 V HA 0.443 4.633 4.120 0.118 0.000 0.291 276 V C -0.623 175.495 176.094 0.040 0.000 1.018 276 V CA -0.564 61.771 62.300 0.058 0.000 0.842 276 V CB 1.060 32.915 31.823 0.053 0.000 0.996 276 V HN 0.847 nan 8.190 nan 0.000 0.426 277 L N 6.102 127.337 121.223 0.020 0.000 2.334 277 L HA 0.641 5.052 4.340 0.118 0.000 0.277 277 L C -0.693 176.176 176.870 -0.002 0.000 1.075 277 L CA -0.277 54.562 54.840 -0.001 0.000 0.804 277 L CB 1.502 43.541 42.059 -0.033 0.000 1.174 277 L HN 0.472 nan 8.230 nan 0.000 0.438 278 I N 2.278 122.857 120.570 0.015 0.000 2.582 278 I HA 0.287 4.528 4.170 0.118 0.000 0.292 278 I C -0.542 175.593 176.117 0.031 0.000 1.066 278 I CA -0.357 60.951 61.300 0.013 0.000 1.053 278 I CB 2.058 40.064 38.000 0.009 0.000 1.241 278 I HN 0.405 nan 8.210 nan 0.000 0.421 279 N N 5.770 124.475 118.700 0.009 0.000 2.501 279 N HA 0.340 5.151 4.740 0.118 0.000 0.245 279 N C -0.841 174.682 175.510 0.022 0.000 0.974 279 N CA -0.410 52.654 53.050 0.022 0.000 0.941 279 N CB 0.790 39.278 38.487 0.001 0.000 1.122 279 N HN 0.338 nan 8.380 nan 0.000 0.507 280 K N 0.000 120.430 120.400 0.050 0.000 2.780 280 K HA 0.000 4.391 4.320 0.118 0.000 0.191 280 K CA 0.000 56.295 56.287 0.013 0.000 0.838 280 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 280 K HN 0.000 nan 8.250 nan 0.000 0.543