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 2qqk_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTIS GYGIHWVRQA PGKGLEWVAY DATA SEQUENCE IPDSGYTDYA DSVKGRFTIS ADTSKNTAYL QLRAEDTAVY YcAREDFRNM DATA SEQUENCE DYWGQGTLVT VSSASTKGPS VFPLAPXXXX XXXGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPXXXXXTH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.566 176.600 -0.057 0.000 1.382 1 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 1 E CB 0.000 29.703 29.700 0.004 0.000 0.812 2 V N 3.764 123.575 119.914 -0.171 0.000 2.465 2 V HA 0.446 4.572 4.120 0.010 0.000 0.279 2 V C 0.244 176.264 176.094 -0.124 0.000 1.045 2 V CA -0.211 61.914 62.300 -0.292 0.000 0.938 2 V CB 1.522 32.721 31.823 -1.040 0.000 0.986 2 V HN 0.597 nan 8.190 nan 0.000 0.467 3 Q N 3.181 122.989 119.800 0.013 0.000 2.359 3 Q HA 0.719 5.065 4.340 0.010 0.000 0.274 3 Q C -2.064 173.988 176.000 0.086 0.000 1.074 3 Q CA -0.806 55.026 55.803 0.048 0.000 0.810 3 Q CB 2.395 31.154 28.738 0.035 0.000 1.342 3 Q HN 0.607 nan 8.270 nan 0.000 0.427 4 L N 2.539 123.808 121.223 0.078 0.000 2.439 4 L HA 0.528 4.874 4.340 0.010 0.000 0.270 4 L C -1.328 175.574 176.870 0.054 0.000 0.972 4 L CA -0.481 54.394 54.840 0.058 0.000 0.836 4 L CB 2.286 44.376 42.059 0.051 0.000 1.255 4 L HN 0.368 nan 8.230 nan 0.000 0.404 5 V N 2.534 122.466 119.914 0.029 0.000 2.409 5 V HA 0.447 4.573 4.120 0.010 0.000 0.290 5 V C -0.306 175.819 176.094 0.051 0.000 1.017 5 V CA -0.798 61.529 62.300 0.044 0.000 0.841 5 V CB 1.647 33.488 31.823 0.030 0.000 1.003 5 V HN 0.639 nan 8.190 nan 0.000 0.426 6 E N 2.679 122.931 120.200 0.086 0.000 2.349 6 E HA 0.731 5.087 4.350 0.010 0.000 0.265 6 E C -0.071 176.592 176.600 0.104 0.000 1.064 6 E CA -0.146 56.339 56.400 0.141 0.000 0.886 6 E CB 1.421 31.247 29.700 0.211 0.000 1.036 6 E HN 0.853 nan 8.360 nan 0.000 0.413 7 S N -0.318 115.449 115.700 0.110 0.000 2.588 7 S HA 0.746 5.222 4.470 0.010 0.000 0.269 7 S C 0.498 175.121 174.600 0.037 0.000 1.157 7 S CA -0.497 57.736 58.200 0.056 0.000 0.824 7 S CB 1.686 64.911 63.200 0.042 0.000 1.126 7 S HN 0.879 nan 8.310 nan 0.000 0.464 8 G N -0.163 108.634 108.800 -0.004 0.000 2.284 8 G HA2 0.070 4.035 3.960 0.010 0.000 0.201 8 G HA3 0.070 4.035 3.960 0.010 0.000 0.201 8 G C 0.590 175.445 174.900 -0.074 0.000 0.998 8 G CA -0.005 45.070 45.100 -0.041 0.000 0.651 8 G HN 1.566 nan 8.290 nan 0.000 0.489 9 G N 0.186 108.951 108.800 -0.058 0.000 2.491 9 G HA2 0.682 4.648 3.960 0.010 0.000 0.238 9 G HA3 0.682 4.648 3.960 0.010 0.000 0.238 9 G C 0.603 175.465 174.900 -0.065 0.000 1.277 9 G CA 1.129 46.190 45.100 -0.065 0.000 0.851 9 G HN 1.676 nan 8.290 nan 0.000 0.573 10 G N -0.240 108.524 108.800 -0.060 0.000 2.336 10 G HA2 0.450 4.416 3.960 0.010 0.000 0.286 10 G HA3 0.450 4.416 3.960 0.010 0.000 0.286 10 G C -1.594 173.290 174.900 -0.027 0.000 1.269 10 G CA -0.720 44.348 45.100 -0.053 0.000 0.873 10 G HN 1.016 nan 8.290 nan 0.000 0.494 11 L N 0.473 121.695 121.223 -0.000 0.000 2.371 11 L HA 0.818 5.164 4.340 0.010 0.000 0.272 11 L C -0.043 176.849 176.870 0.037 0.000 1.124 11 L CA -0.629 54.240 54.840 0.049 0.000 0.816 11 L CB 1.311 43.437 42.059 0.113 0.000 1.129 11 L HN 1.113 nan 8.230 nan 0.000 0.448 12 V N 5.155 125.097 119.914 0.047 0.000 2.752 12 V HA 0.346 4.472 4.120 0.010 0.000 0.302 12 V C -0.686 175.432 176.094 0.040 0.000 1.133 12 V CA -0.739 61.575 62.300 0.024 0.000 0.919 12 V CB 2.033 33.848 31.823 -0.014 0.000 1.026 12 V HN 0.845 nan 8.190 nan 0.000 0.429 13 Q N 5.827 125.647 119.800 0.033 0.000 2.386 13 Q HA 0.231 4.577 4.340 0.010 0.000 0.282 13 Q C -2.359 173.659 176.000 0.029 0.000 1.050 13 Q CA -1.198 54.626 55.803 0.034 0.000 0.918 13 Q CB 0.559 29.310 28.738 0.022 0.000 1.266 13 Q HN 0.551 nan 8.270 nan 0.000 0.423 14 P HA -0.018 nan 4.420 nan 0.000 0.264 14 P C 0.638 177.951 177.300 0.021 0.000 1.193 14 P CA 0.988 64.108 63.100 0.033 0.000 0.763 14 P CB 0.410 32.131 31.700 0.034 0.000 0.810 15 G N 1.872 110.684 108.800 0.020 0.000 2.284 15 G HA2 -0.178 3.787 3.960 0.010 0.000 0.230 15 G HA3 -0.178 3.787 3.960 0.010 0.000 0.230 15 G C 0.699 175.600 174.900 0.003 0.000 1.021 15 G CA -0.072 45.035 45.100 0.011 0.000 0.619 15 G HN 0.874 nan 8.290 nan 0.000 0.510 16 G N -0.050 108.749 108.800 -0.001 0.000 2.631 16 G HA2 0.534 4.500 3.960 0.010 0.000 0.271 16 G HA3 0.534 4.500 3.960 0.010 0.000 0.271 16 G C 0.119 174.999 174.900 -0.033 0.000 1.302 16 G CA 0.972 46.062 45.100 -0.016 0.000 1.002 16 G HN 1.132 nan 8.290 nan 0.000 0.519 17 S N -1.471 114.196 115.700 -0.055 0.000 2.599 17 S HA 0.713 5.189 4.470 0.010 0.000 0.294 17 S C -1.193 173.336 174.600 -0.119 0.000 1.094 17 S CA -0.432 57.713 58.200 -0.092 0.000 0.931 17 S CB 1.901 65.048 63.200 -0.088 0.000 1.093 17 S HN 0.650 nan 8.310 nan 0.000 0.488 18 L N 1.329 122.442 121.223 -0.183 0.000 2.582 18 L HA 0.613 4.959 4.340 0.010 0.000 0.257 18 L C -1.419 175.288 176.870 -0.270 0.000 0.974 18 L CA -0.333 54.386 54.840 -0.202 0.000 0.851 18 L CB 1.973 43.906 42.059 -0.211 0.000 1.424 18 L HN 0.713 nan 8.230 nan 0.000 0.412 19 R N 3.970 124.335 120.500 -0.226 0.000 2.473 19 R HA 0.633 4.979 4.340 0.010 0.000 0.303 19 R C -1.723 174.466 176.300 -0.184 0.000 1.002 19 R CA -0.569 55.397 56.100 -0.223 0.000 0.884 19 R CB 0.957 31.162 30.300 -0.157 0.000 1.173 19 R HN 0.736 nan 8.270 nan 0.000 0.464 20 L N 2.094 123.146 121.223 -0.285 0.000 2.379 20 L HA 0.513 4.859 4.340 0.010 0.000 0.269 20 L C -0.010 176.860 176.870 0.001 0.000 1.084 20 L CA -0.572 54.135 54.840 -0.221 0.000 0.802 20 L CB 1.910 43.657 42.059 -0.519 0.000 1.175 20 L HN 0.573 nan 8.230 nan 0.000 0.448 21 S N 0.187 115.982 115.700 0.158 0.000 2.541 21 S HA 0.374 4.849 4.470 0.010 0.000 0.280 21 S C -1.191 173.540 174.600 0.218 0.000 1.112 21 S CA -0.589 57.721 58.200 0.184 0.000 0.925 21 S CB 1.965 65.267 63.200 0.169 0.000 1.067 21 S HN 0.693 nan 8.310 nan 0.000 0.479 22 c N 3.551 122.204 118.600 0.087 0.000 2.521 22 c HA 0.750 5.326 4.570 0.010 0.000 0.291 22 c C 0.507 174.536 174.090 -0.103 0.000 1.074 22 c CA -0.586 55.744 56.329 0.002 0.000 1.495 22 c CB -1.720 40.705 42.510 -0.140 0.000 1.862 22 c HN 0.975 nan 8.230 nan 0.000 0.418 23 A N 4.654 127.432 122.820 -0.071 0.000 2.476 23 A HA 0.559 4.885 4.320 0.010 0.000 0.275 23 A C 0.759 178.277 177.584 -0.111 0.000 1.133 23 A CA 0.493 52.473 52.037 -0.095 0.000 0.797 23 A CB 0.006 18.975 19.000 -0.051 0.000 1.081 23 A HN 1.660 nan 8.150 nan 0.000 0.510 24 A N 3.435 126.138 122.820 -0.195 0.000 2.366 24 A HA 0.600 4.926 4.320 0.010 0.000 0.272 24 A C 0.542 177.960 177.584 -0.276 0.000 1.135 24 A CA -0.082 51.777 52.037 -0.298 0.000 0.804 24 A CB 0.234 18.818 19.000 -0.693 0.000 1.064 24 A HN 0.816 nan 8.150 nan 0.000 0.499 25 S N 0.180 115.785 115.700 -0.160 0.000 2.536 25 S HA 0.730 5.206 4.470 0.010 0.000 0.298 25 S C 0.978 175.564 174.600 -0.022 0.000 1.083 25 S CA 0.319 58.453 58.200 -0.110 0.000 0.995 25 S CB 1.712 64.885 63.200 -0.045 0.000 1.058 25 S HN 2.166 nan 8.310 nan 0.000 0.488 26 G N 1.384 110.167 108.800 -0.029 0.000 2.284 26 G HA2 -0.204 3.762 3.960 0.010 0.000 0.230 26 G HA3 -0.204 3.762 3.960 0.010 0.000 0.230 26 G C -0.163 174.802 174.900 0.108 0.000 1.021 26 G CA 0.571 45.698 45.100 0.045 0.000 0.619 26 G HN 1.134 nan 8.290 nan 0.000 0.510 27 F N -0.006 119.860 119.950 -0.140 0.000 2.664 27 F HA 0.796 5.329 4.527 0.010 0.000 0.317 27 F C -0.232 175.527 175.800 -0.069 0.000 1.108 27 F CA -0.861 57.064 58.000 -0.125 0.000 0.957 27 F CB 0.881 39.715 39.000 -0.276 0.000 1.365 27 F HN 0.232 nan 8.300 nan 0.000 0.475 28 T N 1.110 115.651 114.554 -0.022 0.000 2.753 28 T HA 0.374 4.730 4.350 0.010 0.000 0.297 28 T C 1.381 176.102 174.700 0.035 0.000 0.981 28 T CA -0.328 61.719 62.100 -0.087 0.000 0.956 28 T CB 0.595 69.481 68.868 0.029 0.000 0.936 28 T HN 0.819 nan 8.240 nan 0.000 0.463 29 I N 0.703 121.158 120.570 -0.191 0.000 2.567 29 I HA -0.053 4.123 4.170 0.010 0.000 0.257 29 I C 1.417 177.675 176.117 0.236 0.000 1.184 29 I CA 0.018 61.343 61.300 0.042 0.000 1.451 29 I CB -0.632 37.317 38.000 -0.085 0.000 1.089 29 I HN 0.588 nan 8.210 nan 0.000 0.441 30 S N 1.548 117.328 115.700 0.134 0.000 2.573 30 S HA 0.383 4.859 4.470 0.010 0.000 0.277 30 S C 1.276 175.948 174.600 0.120 0.000 1.346 30 S CA 0.120 58.391 58.200 0.118 0.000 1.034 30 S CB 0.864 64.102 63.200 0.064 0.000 0.879 30 S HN 1.029 nan 8.310 nan 0.000 0.528 31 G N 1.092 109.917 108.800 0.042 0.000 2.155 31 G HA2 -0.240 3.726 3.960 0.010 0.000 0.257 31 G HA3 -0.240 3.726 3.960 0.010 0.000 0.257 31 G C -0.226 174.377 174.900 -0.495 0.000 0.983 31 G CA 0.876 45.867 45.100 -0.182 0.000 0.676 31 G HN 0.849 nan 8.290 nan 0.000 0.528 32 Y N -0.888 119.477 120.300 0.107 0.000 2.665 32 Y HA 0.641 5.197 4.550 0.010 0.000 0.336 32 Y C 0.840 176.893 175.900 0.255 0.000 1.085 32 Y CA -0.339 57.844 58.100 0.138 0.000 1.096 32 Y CB 1.494 40.050 38.460 0.159 0.000 1.301 32 Y HN 0.307 nan 8.280 nan 0.000 0.493 33 G N 1.452 110.518 108.800 0.444 0.000 2.379 33 G HA2 0.618 4.584 3.960 0.010 0.000 0.327 33 G HA3 0.618 4.584 3.960 0.010 0.000 0.327 33 G C -1.401 173.621 174.900 0.203 0.000 1.145 33 G CA -0.470 44.772 45.100 0.237 0.000 0.905 33 G HN 0.317 nan 8.290 nan 0.000 0.466 34 I N 2.674 123.285 120.570 0.067 0.000 2.389 34 I HA 0.329 4.505 4.170 0.010 0.000 0.288 34 I C -0.318 175.753 176.117 -0.077 0.000 0.999 34 I CA -0.684 60.633 61.300 0.028 0.000 1.129 34 I CB 1.315 39.318 38.000 0.005 0.000 1.288 34 I HN 0.452 nan 8.210 nan 0.000 0.444 35 H N 4.182 123.221 119.070 -0.052 0.000 2.529 35 H HA 0.312 4.874 4.556 0.010 0.000 0.348 35 H C -1.263 173.902 175.328 -0.272 0.000 1.152 35 H CA -0.444 55.632 56.048 0.047 0.000 1.202 35 H CB 2.041 31.921 29.762 0.197 0.000 1.562 35 H HN 0.473 nan 8.280 nan 0.000 0.515 36 W N 1.656 122.973 121.300 0.027 0.000 2.469 36 W HA 0.449 5.114 4.660 0.009 0.000 0.320 36 W C -0.616 175.883 176.519 -0.033 0.000 1.086 36 W CA -0.424 56.934 57.345 0.022 0.000 1.211 36 W CB 1.404 30.893 29.460 0.047 0.000 1.298 36 W HN 0.147 nan 8.180 nan 0.000 0.525 37 V N 4.312 124.417 119.914 0.319 0.000 2.686 37 V HA 0.572 4.698 4.120 0.010 0.000 0.306 37 V C -0.222 176.091 176.094 0.364 0.000 1.065 37 V CA -1.301 61.185 62.300 0.311 0.000 0.894 37 V CB 1.688 33.722 31.823 0.351 0.000 1.004 37 V HN 0.603 nan 8.190 nan 0.000 0.424 38 R N 3.317 123.913 120.500 0.160 0.000 2.892 38 R HA 0.851 5.197 4.340 0.010 0.000 0.265 38 R C -1.046 175.268 176.300 0.023 0.000 1.025 38 R CA -0.921 55.109 56.100 -0.117 0.000 0.982 38 R CB 2.349 32.235 30.300 -0.690 0.000 1.185 38 R HN 0.635 nan 8.270 nan 0.000 0.484 39 Q N 1.605 121.386 119.800 -0.032 0.000 2.350 39 Q HA 0.419 4.765 4.340 0.010 0.000 0.255 39 Q C -1.447 174.551 176.000 -0.003 0.000 0.951 39 Q CA -0.509 55.328 55.803 0.057 0.000 0.751 39 Q CB 2.113 30.966 28.738 0.191 0.000 1.296 39 Q HN 0.863 nan 8.270 nan 0.000 0.453 40 A N 4.704 127.526 122.820 0.003 0.000 2.445 40 A HA 0.450 4.776 4.320 0.010 0.000 0.242 40 A C -2.273 175.332 177.584 0.035 0.000 1.075 40 A CA -0.939 51.108 52.037 0.018 0.000 0.777 40 A CB -0.200 18.819 19.000 0.032 0.000 1.013 40 A HN 0.564 nan 8.150 nan 0.000 0.493 41 P HA 0.203 nan 4.420 nan 0.000 0.261 41 P C 1.020 178.347 177.300 0.046 0.000 1.183 41 P CA 1.891 65.017 63.100 0.043 0.000 0.761 41 P CB 0.436 32.164 31.700 0.047 0.000 0.785 42 G N 2.019 110.845 108.800 0.044 0.000 2.184 42 G HA2 -0.271 3.695 3.960 0.010 0.000 0.264 42 G HA3 -0.271 3.695 3.960 0.010 0.000 0.264 42 G C 0.298 175.221 174.900 0.039 0.000 0.975 42 G CA 0.270 45.395 45.100 0.041 0.000 0.642 42 G HN 0.539 nan 8.290 nan 0.000 0.536 43 K N -0.441 119.984 120.400 0.042 0.000 2.296 43 K HA 0.664 4.990 4.320 0.010 0.000 0.243 43 K C 0.947 177.574 176.600 0.046 0.000 1.082 43 K CA -0.446 55.866 56.287 0.041 0.000 0.929 43 K CB 0.995 33.520 32.500 0.042 0.000 1.353 43 K HN 0.219 nan 8.250 nan 0.000 0.536 44 G N 0.251 109.080 108.800 0.049 0.000 2.568 44 G HA2 0.466 4.431 3.960 0.010 0.000 0.293 44 G HA3 0.466 4.431 3.960 0.010 0.000 0.293 44 G C -0.619 174.329 174.900 0.081 0.000 1.347 44 G CA -0.843 44.289 45.100 0.054 0.000 1.039 44 G HN 0.280 nan 8.290 nan 0.000 0.523 45 L N 0.181 121.461 121.223 0.096 0.000 2.349 45 L HA 0.384 4.730 4.340 0.010 0.000 0.275 45 L C 0.296 177.269 176.870 0.171 0.000 1.115 45 L CA -0.080 54.853 54.840 0.155 0.000 0.820 45 L CB 1.238 43.401 42.059 0.173 0.000 1.135 45 L HN 0.564 nan 8.230 nan 0.000 0.445 46 E N 3.034 123.348 120.200 0.190 0.000 2.241 46 E HA 0.129 4.485 4.350 0.010 0.000 0.263 46 E C -1.473 175.287 176.600 0.266 0.000 0.882 46 E CA -0.804 55.718 56.400 0.203 0.000 0.769 46 E CB 1.227 31.004 29.700 0.128 0.000 1.185 46 E HN 0.483 nan 8.360 nan 0.000 0.415 47 W N 5.438 126.827 121.300 0.149 0.000 2.190 47 W HA 0.202 4.867 4.660 0.009 0.000 0.330 47 W C -0.285 176.335 176.519 0.167 0.000 1.299 47 W CA 0.074 57.524 57.345 0.174 0.000 1.215 47 W CB 0.950 30.503 29.460 0.155 0.000 1.147 47 W HN 0.406 nan 8.180 nan 0.000 0.563 48 V N 3.600 122.998 119.914 -0.860 0.000 3.054 48 V HA 0.581 4.707 4.120 0.010 0.000 0.227 48 V C 0.586 176.074 176.094 -1.010 0.000 1.252 48 V CA 0.520 62.493 62.300 -0.544 0.000 1.279 48 V CB -0.702 31.106 31.823 -0.024 0.000 1.118 48 V HN 0.736 nan 8.190 nan 0.000 0.504 49 A N -0.227 121.861 122.820 -1.221 0.000 2.599 49 A HA 0.839 5.165 4.320 0.010 0.000 0.290 49 A C -1.850 175.485 177.584 -0.416 0.000 1.101 49 A CA -0.385 51.095 52.037 -0.928 0.000 0.674 49 A CB 1.604 20.391 19.000 -0.354 0.000 1.277 49 A HN 0.776 nan 8.150 nan 0.000 0.419 50 Y N -1.788 118.471 120.300 -0.069 0.000 2.655 50 Y HA 0.899 5.455 4.550 0.010 0.000 0.336 50 Y C -0.797 175.060 175.900 -0.073 0.000 1.154 50 Y CA -1.631 56.435 58.100 -0.056 0.000 1.055 50 Y CB 0.615 38.956 38.460 -0.199 0.000 1.295 50 Y HN 1.069 nan 8.280 nan 0.000 0.465 51 I N -0.376 120.337 120.570 0.238 0.000 3.553 51 I HA 0.644 4.820 4.170 0.010 0.000 0.310 51 I C -2.609 173.573 176.117 0.108 0.000 1.227 51 I CA -2.156 59.253 61.300 0.182 0.000 1.050 51 I CB 2.635 40.725 38.000 0.150 0.000 1.315 51 I HN 0.490 nan 8.210 nan 0.000 0.452 52 P HA 0.233 nan 4.420 nan 0.000 0.453 52 P C 0.009 177.368 177.300 0.099 0.000 0.969 52 P CA 0.047 63.214 63.100 0.112 0.000 1.996 52 P CB 0.769 32.531 31.700 0.104 0.000 1.140 53 D N 0.321 120.780 120.400 0.098 0.000 2.126 53 D HA -0.161 4.485 4.640 0.010 0.000 0.190 53 D C 1.859 178.206 176.300 0.079 0.000 1.001 53 D CA 2.409 56.456 54.000 0.079 0.000 0.841 53 D CB -0.564 40.282 40.800 0.076 0.000 0.949 53 D HN 0.183 nan 8.370 nan 0.000 0.446 54 S N -1.562 114.193 115.700 0.092 0.000 2.458 54 S HA 0.219 4.695 4.470 0.010 0.000 0.223 54 S C 1.839 176.510 174.600 0.119 0.000 1.019 54 S CA 0.947 59.204 58.200 0.096 0.000 0.937 54 S CB 0.586 63.839 63.200 0.089 0.000 0.788 54 S HN 0.396 nan 8.310 nan 0.000 0.511 55 G N 0.214 109.092 108.800 0.130 0.000 2.157 55 G HA2 -0.303 3.663 3.960 0.010 0.000 0.248 55 G HA3 -0.303 3.663 3.960 0.010 0.000 0.248 55 G C -0.161 174.831 174.900 0.154 0.000 0.979 55 G CA 0.153 45.329 45.100 0.127 0.000 0.650 55 G HN 0.693 nan 8.290 nan 0.000 0.529 56 Y N 2.604 122.933 120.300 0.048 0.000 2.393 56 Y HA 0.504 5.060 4.550 0.010 0.000 0.338 56 Y C 0.848 176.809 175.900 0.101 0.000 1.029 56 Y CA 0.631 58.765 58.100 0.056 0.000 1.239 56 Y CB 0.906 39.372 38.460 0.010 0.000 1.170 56 Y HN 0.439 nan 8.280 nan 0.000 0.515 57 T N 2.844 117.322 114.554 -0.126 0.000 2.906 57 T HA 0.579 4.935 4.350 0.010 0.000 0.295 57 T C -1.400 173.153 174.700 -0.246 0.000 1.075 57 T CA -0.841 61.226 62.100 -0.055 0.000 1.005 57 T CB 2.307 71.115 68.868 -0.101 0.000 1.136 57 T HN 0.584 nan 8.240 nan 0.000 0.498 58 D N -0.645 119.503 120.400 -0.421 0.000 2.639 58 D HA 0.529 5.175 4.640 0.010 0.000 0.271 58 D C -1.843 174.064 176.300 -0.654 0.000 1.254 58 D CA -0.334 53.409 54.000 -0.428 0.000 0.810 58 D CB 2.109 42.794 40.800 -0.191 0.000 1.351 58 D HN 0.669 nan 8.370 nan 0.000 0.427 59 Y N -0.392 119.900 120.300 -0.012 0.000 2.534 59 Y HA 0.608 5.164 4.550 0.009 0.000 0.345 59 Y C 0.308 176.263 175.900 0.093 0.000 1.031 59 Y CA -1.135 56.930 58.100 -0.058 0.000 1.022 59 Y CB 1.920 40.335 38.460 -0.074 0.000 1.292 59 Y HN 0.379 nan 8.280 nan 0.000 0.459 60 A N 1.518 124.462 122.820 0.207 0.000 2.462 60 A HA 0.128 4.454 4.320 0.010 0.000 0.243 60 A C 0.853 178.499 177.584 0.103 0.000 1.076 60 A CA -0.188 51.994 52.037 0.243 0.000 0.773 60 A CB 0.111 19.224 19.000 0.190 0.000 1.010 60 A HN 0.914 nan 8.150 nan 0.000 0.493 61 D N 1.707 122.163 120.400 0.093 0.000 2.172 61 D HA -0.196 4.450 4.640 0.010 0.000 0.196 61 D C 2.202 178.486 176.300 -0.028 0.000 0.999 61 D CA 2.080 56.098 54.000 0.030 0.000 0.856 61 D CB -0.182 40.640 40.800 0.037 0.000 0.934 61 D HN 0.736 nan 8.370 nan 0.000 0.453 62 S N 0.212 115.893 115.700 -0.033 0.000 2.474 62 S HA -0.097 4.379 4.470 0.010 0.000 0.235 62 S C 2.015 176.494 174.600 -0.202 0.000 0.997 62 S CA 1.224 59.374 58.200 -0.083 0.000 0.949 62 S CB -0.149 63.020 63.200 -0.052 0.000 0.766 62 S HN 0.276 nan 8.310 nan 0.000 0.517 63 V N -2.588 117.159 119.914 -0.279 0.000 3.572 63 V HA 0.426 4.552 4.120 0.010 0.000 0.260 63 V C 0.618 176.471 176.094 -0.402 0.000 1.324 63 V CA -0.353 61.608 62.300 -0.565 0.000 1.068 63 V CB -0.788 30.470 31.823 -0.943 0.000 0.837 63 V HN 0.283 nan 8.190 nan 0.000 0.450 64 K N 1.269 121.530 120.400 -0.232 0.000 2.511 64 K HA 0.348 4.674 4.320 0.010 0.000 0.280 64 K C 1.290 177.751 176.600 -0.232 0.000 1.008 64 K CA 1.516 57.652 56.287 -0.252 0.000 1.050 64 K CB 0.127 32.573 32.500 -0.091 0.000 0.889 64 K HN 0.773 nan 8.250 nan 0.000 0.484 65 G N 4.074 112.710 108.800 -0.275 0.000 2.490 65 G HA2 -0.291 3.675 3.960 0.010 0.000 0.214 65 G HA3 -0.291 3.675 3.960 0.010 0.000 0.214 65 G C 0.986 175.799 174.900 -0.144 0.000 1.151 65 G CA 0.224 45.218 45.100 -0.176 0.000 0.684 65 G HN 0.661 nan 8.290 nan 0.000 0.518 66 R N -0.638 119.785 120.500 -0.129 0.000 2.206 66 R HA 0.374 4.720 4.340 0.010 0.000 0.198 66 R C 0.190 176.637 176.300 0.244 0.000 0.986 66 R CA 0.476 56.592 56.100 0.028 0.000 1.029 66 R CB 0.232 30.547 30.300 0.026 0.000 0.966 66 R HN 0.291 nan 8.270 nan 0.000 0.487 67 F N 0.646 120.462 119.950 -0.224 0.000 2.492 67 F HA 0.387 4.919 4.527 0.009 0.000 0.327 67 F C 0.215 175.873 175.800 -0.237 0.000 1.079 67 F CA -1.209 56.678 58.000 -0.188 0.000 0.967 67 F CB 1.993 40.928 39.000 -0.109 0.000 1.169 67 F HN -0.313 nan 8.300 nan 0.000 0.472 68 T N 4.249 118.844 114.554 0.069 0.000 2.841 68 T HA 0.505 4.861 4.350 0.010 0.000 0.285 68 T C -0.445 174.387 174.700 0.221 0.000 0.991 68 T CA -0.435 61.751 62.100 0.143 0.000 0.966 68 T CB 1.676 70.570 68.868 0.044 0.000 0.962 68 T HN 0.477 nan 8.240 nan 0.000 0.438 69 I N 3.159 123.955 120.570 0.376 0.000 2.488 69 I HA 0.656 4.832 4.170 0.010 0.000 0.299 69 I C -0.204 176.031 176.117 0.198 0.000 0.984 69 I CA -0.020 61.409 61.300 0.215 0.000 1.250 69 I CB 0.928 39.020 38.000 0.153 0.000 1.389 69 I HN 0.835 nan 8.210 nan 0.000 0.488 70 S N 5.235 121.068 115.700 0.222 0.000 2.596 70 S HA 0.893 5.369 4.470 0.010 0.000 0.270 70 S C -1.046 173.714 174.600 0.267 0.000 1.155 70 S CA -0.835 57.498 58.200 0.221 0.000 0.827 70 S CB 1.651 64.966 63.200 0.192 0.000 1.130 70 S HN 0.874 nan 8.310 nan 0.000 0.467 71 A N 0.413 123.364 122.820 0.219 0.000 2.435 71 A HA 0.803 5.129 4.320 0.010 0.000 0.304 71 A C -1.674 176.025 177.584 0.192 0.000 1.064 71 A CA -0.486 51.656 52.037 0.175 0.000 0.727 71 A CB 1.647 20.713 19.000 0.110 0.000 1.284 71 A HN 0.796 nan 8.150 nan 0.000 0.415 72 D N 1.881 122.390 120.400 0.181 0.000 2.420 72 D HA 0.242 4.888 4.640 0.010 0.000 0.255 72 D C 1.244 177.588 176.300 0.073 0.000 1.185 72 D CA 0.426 54.522 54.000 0.160 0.000 0.904 72 D CB 1.333 42.292 40.800 0.265 0.000 1.102 72 D HN 0.566 nan 8.370 nan 0.000 0.534 73 T N -0.095 114.488 114.554 0.049 0.000 2.915 73 T HA -0.172 4.184 4.350 0.010 0.000 0.269 73 T C 1.867 176.568 174.700 0.002 0.000 1.071 73 T CA 1.591 63.700 62.100 0.015 0.000 1.132 73 T CB -0.098 68.784 68.868 0.022 0.000 0.878 73 T HN 0.239 nan 8.240 nan 0.000 0.479 74 S N 2.012 117.723 115.700 0.018 0.000 2.368 74 S HA -0.087 4.389 4.470 0.010 0.000 0.225 74 S C 1.959 176.560 174.600 0.001 0.000 1.030 74 S CA 0.884 59.090 58.200 0.010 0.000 0.999 74 S CB -0.514 62.697 63.200 0.019 0.000 0.844 74 S HN 0.654 nan 8.310 nan 0.000 0.459 75 K N 0.814 121.223 120.400 0.016 0.000 2.444 75 K HA 0.227 4.553 4.320 0.010 0.000 0.193 75 K C 0.321 176.896 176.600 -0.041 0.000 1.024 75 K CA 0.279 56.570 56.287 0.007 0.000 1.077 75 K CB -0.200 32.336 32.500 0.060 0.000 0.833 75 K HN 0.417 nan 8.250 nan 0.000 0.517 76 N N 1.177 119.840 118.700 -0.062 0.000 2.708 76 N HA -0.150 4.596 4.740 0.010 0.000 0.249 76 N C -1.380 174.025 175.510 -0.175 0.000 1.097 76 N CA 1.099 54.068 53.050 -0.134 0.000 0.710 76 N CB -0.856 37.525 38.487 -0.178 0.000 1.032 76 N HN 0.090 nan 8.380 nan 0.000 0.551 77 T N -0.670 113.789 114.554 -0.158 0.000 2.932 77 T HA 0.875 5.231 4.350 0.010 0.000 0.289 77 T C -0.200 174.278 174.700 -0.370 0.000 1.039 77 T CA -0.009 61.924 62.100 -0.279 0.000 1.024 77 T CB 1.960 70.636 68.868 -0.321 0.000 1.090 77 T HN 0.343 nan 8.240 nan 0.000 0.496 78 A N 1.153 123.708 122.820 -0.441 0.000 2.423 78 A HA 0.879 5.204 4.320 0.010 0.000 0.304 78 A C -1.968 175.387 177.584 -0.383 0.000 1.104 78 A CA -0.720 51.141 52.037 -0.294 0.000 0.757 78 A CB 1.094 20.091 19.000 -0.004 0.000 1.313 78 A HN 0.758 nan 8.150 nan 0.000 0.423 79 Y N -0.738 119.710 120.300 0.248 0.000 2.545 79 Y HA 0.659 5.215 4.550 0.010 0.000 0.348 79 Y C -0.545 175.341 175.900 -0.024 0.000 1.002 79 Y CA -0.832 57.341 58.100 0.122 0.000 1.039 79 Y CB 2.284 40.757 38.460 0.022 0.000 1.271 79 Y HN 0.532 nan 8.280 nan 0.000 0.467 80 L N 2.889 123.988 121.223 -0.207 0.000 2.462 80 L HA 0.458 4.804 4.340 0.010 0.000 0.255 80 L C -0.741 175.831 176.870 -0.496 0.000 1.076 80 L CA -0.520 53.978 54.840 -0.570 0.000 0.920 80 L CB 0.711 41.924 42.059 -1.410 0.000 1.214 80 L HN 0.661 nan 8.230 nan 0.000 0.472 81 Q N 3.387 123.008 119.800 -0.299 0.000 2.373 81 Q HA 0.735 5.081 4.340 0.010 0.000 0.255 81 Q C -1.534 174.190 176.000 -0.459 0.000 0.980 81 Q CA 0.518 56.139 55.803 -0.303 0.000 0.882 81 Q CB 0.936 29.573 28.738 -0.169 0.000 1.249 81 Q HN 0.692 nan 8.270 nan 0.000 0.438 82 L N 2.459 123.720 121.223 0.063 0.000 2.845 82 L HA 0.514 4.860 4.340 0.010 0.000 0.256 82 L C -1.075 175.836 176.870 0.067 0.000 0.968 82 L CA -0.848 54.045 54.840 0.089 0.000 0.944 82 L CB 1.902 43.997 42.059 0.061 0.000 1.494 82 L HN 0.896 nan 8.230 nan 0.000 0.419 83 R N 0.679 121.227 120.500 0.080 0.000 2.846 83 R HA 0.823 5.169 4.340 0.010 0.000 0.263 83 R C 0.372 176.720 176.300 0.079 0.000 1.080 83 R CA -0.322 55.817 56.100 0.065 0.000 0.961 83 R CB 1.335 31.663 30.300 0.047 0.000 1.231 83 R HN 0.492 nan 8.270 nan 0.000 0.465 84 A N 0.596 123.458 122.820 0.069 0.000 1.948 84 A HA -0.252 4.074 4.320 0.010 0.000 0.220 84 A C 1.834 179.469 177.584 0.085 0.000 1.177 84 A CA 2.012 54.096 52.037 0.079 0.000 0.636 84 A CB -0.916 18.124 19.000 0.067 0.000 0.815 84 A HN 0.895 nan 8.150 nan 0.000 0.449 85 E N -0.525 119.719 120.200 0.074 0.000 2.478 85 E HA -0.143 4.213 4.350 0.010 0.000 0.198 85 E C 0.358 177.018 176.600 0.100 0.000 1.046 85 E CA 0.954 57.398 56.400 0.072 0.000 0.870 85 E CB -0.194 29.536 29.700 0.049 0.000 0.818 85 E HN 0.534 nan 8.360 nan 0.000 0.527 86 D N 1.055 121.538 120.400 0.139 0.000 2.348 86 D HA -0.024 4.622 4.640 0.010 0.000 0.211 86 D C 0.043 176.501 176.300 0.264 0.000 0.998 86 D CA 0.441 54.584 54.000 0.239 0.000 0.873 86 D CB 0.077 41.047 40.800 0.284 0.000 0.925 86 D HN 0.075 nan 8.370 nan 0.000 0.524 87 T N 1.637 116.296 114.554 0.175 0.000 2.866 87 T HA 0.357 4.713 4.350 0.010 0.000 0.293 87 T C 0.252 175.029 174.700 0.128 0.000 1.005 87 T CA 0.229 62.423 62.100 0.158 0.000 1.162 87 T CB 0.601 69.540 68.868 0.118 0.000 0.968 87 T HN 0.210 nan 8.240 nan 0.000 0.530 88 A N 3.027 125.930 122.820 0.137 0.000 2.517 88 A HA 0.496 4.822 4.320 0.010 0.000 0.296 88 A C -0.994 176.593 177.584 0.005 0.000 0.983 88 A CA -0.894 51.144 52.037 0.002 0.000 0.634 88 A CB 0.583 19.470 19.000 -0.189 0.000 1.341 88 A HN 0.570 nan 8.150 nan 0.000 0.438 89 V N 1.649 121.506 119.914 -0.095 0.000 2.488 89 V HA 0.378 4.504 4.120 0.010 0.000 0.277 89 V C -0.837 175.081 176.094 -0.293 0.000 1.046 89 V CA 0.237 62.451 62.300 -0.144 0.000 0.986 89 V CB 0.207 31.895 31.823 -0.225 0.000 0.989 89 V HN 0.635 nan 8.190 nan 0.000 0.475 90 Y N 4.631 124.861 120.300 -0.115 0.000 2.330 90 Y HA 0.569 5.126 4.550 0.010 0.000 0.336 90 Y C -0.226 175.702 175.900 0.046 0.000 1.036 90 Y CA -0.601 57.544 58.100 0.075 0.000 1.125 90 Y CB 1.070 39.630 38.460 0.166 0.000 1.194 90 Y HN 0.522 nan 8.280 nan 0.000 0.469 91 Y N 1.731 122.293 120.300 0.436 0.000 2.429 91 Y HA 0.532 5.087 4.550 0.009 0.000 0.342 91 Y C 0.023 175.908 175.900 -0.025 0.000 1.004 91 Y CA -1.241 57.021 58.100 0.270 0.000 1.075 91 Y CB 1.407 40.099 38.460 0.387 0.000 1.214 91 Y HN 0.700 nan 8.280 nan 0.000 0.455 92 c N 0.916 119.398 118.600 -0.197 0.000 2.366 92 c HA 1.003 5.579 4.570 0.010 0.000 0.345 92 c C -0.047 173.819 174.090 -0.373 0.000 1.209 92 c CA -0.741 55.194 56.329 -0.656 0.000 2.050 92 c CB 0.116 41.991 42.510 -1.058 0.000 2.359 92 c HN 0.972 nan 8.230 nan 0.000 0.527 93 A N 2.956 125.501 122.820 -0.457 0.000 2.449 93 A HA 0.824 5.149 4.320 0.010 0.000 0.302 93 A C -0.634 176.807 177.584 -0.238 0.000 1.048 93 A CA -0.647 51.063 52.037 -0.545 0.000 0.708 93 A CB 1.156 19.392 19.000 -1.274 0.000 1.274 93 A HN 1.003 nan 8.150 nan 0.000 0.410 94 R N 0.979 121.381 120.500 -0.163 0.000 2.404 94 R HA 0.443 4.789 4.340 0.010 0.000 0.291 94 R C -0.537 175.781 176.300 0.031 0.000 1.025 94 R CA -0.226 55.848 56.100 -0.044 0.000 0.991 94 R CB 0.970 31.129 30.300 -0.235 0.000 1.053 94 R HN 0.862 nan 8.270 nan 0.000 0.479 95 E N 2.595 122.912 120.200 0.195 0.000 2.199 95 E HA 0.104 4.460 4.350 0.010 0.000 0.269 95 E C -1.603 175.193 176.600 0.325 0.000 0.899 95 E CA -0.698 55.837 56.400 0.224 0.000 0.772 95 E CB 1.575 31.477 29.700 0.337 0.000 1.155 95 E HN 0.465 nan 8.360 nan 0.000 0.408 96 D N 4.576 125.120 120.400 0.240 0.000 2.438 96 D HA 0.129 4.775 4.640 0.010 0.000 0.257 96 D C -0.122 176.195 176.300 0.029 0.000 1.148 96 D CA -0.628 53.473 54.000 0.168 0.000 0.902 96 D CB -0.059 40.870 40.800 0.215 0.000 1.062 96 D HN 0.488 nan 8.370 nan 0.000 0.518 97 F N 1.199 121.136 119.950 -0.020 0.000 2.714 97 F HA 0.439 4.972 4.527 0.010 0.000 0.294 97 F C 0.704 176.460 175.800 -0.073 0.000 1.120 97 F CA -0.645 57.325 58.000 -0.049 0.000 1.398 97 F CB -0.210 38.748 39.000 -0.069 0.000 1.120 97 F HN -0.090 nan 8.300 nan 0.000 0.589 98 R N 2.647 122.648 120.500 -0.832 0.000 2.404 98 R HA 0.085 4.431 4.340 0.010 0.000 0.315 98 R C 0.077 176.251 176.300 -0.211 0.000 1.032 98 R CA 0.922 56.700 56.100 -0.538 0.000 0.992 98 R CB -0.510 29.385 30.300 -0.674 0.000 0.959 98 R HN 0.546 nan 8.270 nan 0.000 0.428 99 N N 0.998 119.650 118.700 -0.081 0.000 2.955 99 N HA -0.243 4.503 4.740 0.010 0.000 0.230 99 N C -0.678 174.817 175.510 -0.025 0.000 0.891 99 N CA 1.171 54.194 53.050 -0.044 0.000 1.002 99 N CB -0.735 37.716 38.487 -0.061 0.000 1.063 99 N HN 0.503 nan 8.380 nan 0.000 0.601 100 M N 1.866 121.437 119.600 -0.048 0.000 2.201 100 M HA 0.085 4.571 4.480 0.010 0.000 0.345 100 M C 0.568 176.908 176.300 0.067 0.000 1.352 100 M CA -0.012 55.225 55.300 -0.105 0.000 1.218 100 M CB 0.468 32.887 32.600 -0.302 0.000 1.512 100 M HN 0.141 nan 8.290 nan 0.000 0.447 101 D N 1.871 122.297 120.400 0.043 0.000 2.333 101 D HA -0.070 4.576 4.640 0.010 0.000 0.208 101 D C -0.422 175.814 176.300 -0.106 0.000 0.984 101 D CA 0.951 54.957 54.000 0.011 0.000 0.873 101 D CB 0.135 40.942 40.800 0.010 0.000 0.935 101 D HN 0.362 nan 8.370 nan 0.000 0.521 102 Y N -1.514 118.806 120.300 0.034 0.000 2.504 102 Y HA 0.452 5.008 4.550 0.010 0.000 0.344 102 Y C -1.094 174.863 175.900 0.095 0.000 1.023 102 Y CA -1.257 56.898 58.100 0.092 0.000 1.020 102 Y CB 1.467 39.880 38.460 -0.080 0.000 1.282 102 Y HN -0.241 nan 8.280 nan 0.000 0.454 103 W N 0.778 122.122 121.300 0.074 0.000 2.844 103 W HA 0.722 5.389 4.660 0.011 0.000 0.340 103 W C 0.332 176.898 176.519 0.078 0.000 1.093 103 W CA -1.332 56.033 57.345 0.033 0.000 1.212 103 W CB 1.448 30.864 29.460 -0.073 0.000 1.422 103 W HN 0.697 nan 8.180 nan 0.000 0.515 104 G N 0.456 109.442 108.800 0.310 0.000 2.588 104 G HA2 0.282 4.248 3.960 0.010 0.000 0.278 104 G HA3 0.282 4.248 3.960 0.010 0.000 0.278 104 G C 0.479 175.602 174.900 0.372 0.000 1.307 104 G CA -0.410 44.847 45.100 0.261 0.000 1.016 104 G HN 0.615 nan 8.290 nan 0.000 0.503 105 Q N -0.931 119.037 119.800 0.279 0.000 2.425 105 Q HA 0.353 4.699 4.340 0.010 0.000 0.204 105 Q C 0.914 177.089 176.000 0.292 0.000 0.933 105 Q CA 0.513 56.489 55.803 0.288 0.000 0.939 105 Q CB 0.021 28.855 28.738 0.160 0.000 1.044 105 Q HN 1.468 nan 8.270 nan 0.000 0.513 106 G N 0.301 109.218 108.800 0.195 0.000 2.712 106 G HA2 -0.176 3.790 3.960 0.010 0.000 0.686 106 G HA3 -0.176 3.790 3.960 0.010 0.000 0.686 106 G C -0.926 173.949 174.900 -0.042 0.000 1.321 106 G CA -0.184 44.840 45.100 -0.126 0.000 0.813 106 G HN 0.264 nan 8.290 nan 0.000 0.599 107 T N 0.066 114.607 114.554 -0.021 0.000 2.921 107 T HA 0.549 4.905 4.350 0.010 0.000 0.297 107 T C -0.572 174.152 174.700 0.039 0.000 1.013 107 T CA -0.452 61.660 62.100 0.021 0.000 0.990 107 T CB 1.214 70.116 68.868 0.057 0.000 1.023 107 T HN 1.516 nan 8.240 nan 0.000 0.447 108 L N 6.759 127.988 121.223 0.009 0.000 2.278 108 L HA 0.621 4.967 4.340 0.010 0.000 0.287 108 L C -0.759 176.134 176.870 0.039 0.000 1.072 108 L CA -0.041 54.815 54.840 0.026 0.000 0.819 108 L CB 0.614 42.662 42.059 -0.018 0.000 1.176 108 L HN 0.461 nan 8.230 nan 0.000 0.435 109 V N 4.640 124.623 119.914 0.116 0.000 2.394 109 V HA 0.496 4.621 4.120 0.010 0.000 0.282 109 V C 0.160 176.306 176.094 0.086 0.000 1.031 109 V CA -0.413 61.928 62.300 0.068 0.000 0.881 109 V CB 1.560 33.397 31.823 0.024 0.000 0.982 109 V HN 0.847 nan 8.190 nan 0.000 0.451 110 T N 4.408 118.990 114.554 0.046 0.000 2.815 110 T HA 0.403 4.759 4.350 0.010 0.000 0.289 110 T C -0.312 174.442 174.700 0.090 0.000 1.000 110 T CA -0.355 61.784 62.100 0.066 0.000 0.958 110 T CB 1.436 70.314 68.868 0.016 0.000 0.944 110 T HN 0.302 nan 8.240 nan 0.000 0.442 111 V N 3.891 123.870 119.914 0.108 0.000 2.304 111 V HA 0.616 4.742 4.120 0.010 0.000 0.262 111 V C 0.269 176.438 176.094 0.125 0.000 1.061 111 V CA -0.274 62.087 62.300 0.101 0.000 0.872 111 V CB 0.345 32.224 31.823 0.093 0.000 1.077 111 V HN 0.934 nan 8.190 nan 0.000 0.480 112 S N 3.040 118.826 115.700 0.143 0.000 2.556 112 S HA 0.439 4.915 4.470 0.010 0.000 0.271 112 S C 0.654 175.323 174.600 0.115 0.000 1.135 112 S CA -0.235 58.063 58.200 0.163 0.000 0.858 112 S CB 2.414 65.802 63.200 0.313 0.000 1.114 112 S HN 0.421 nan 8.310 nan 0.000 0.468 113 S N 1.478 117.217 115.700 0.064 0.000 2.528 113 S HA 0.362 4.838 4.470 0.010 0.000 0.219 113 S C 1.049 175.648 174.600 -0.002 0.000 0.985 113 S CA 0.339 58.555 58.200 0.027 0.000 0.914 113 S CB -0.279 62.925 63.200 0.005 0.000 0.776 113 S HN 0.959 nan 8.310 nan 0.000 0.526 114 A N 1.704 124.500 122.820 -0.040 0.000 2.310 114 A HA 0.587 4.913 4.320 0.010 0.000 0.260 114 A C 0.387 177.950 177.584 -0.036 0.000 1.112 114 A CA -0.298 51.638 52.037 -0.168 0.000 0.804 114 A CB 0.207 18.865 19.000 -0.570 0.000 1.081 114 A HN 0.303 nan 8.150 nan 0.000 0.499 115 S N -0.786 114.875 115.700 -0.066 0.000 2.578 115 S HA 0.497 4.973 4.470 0.010 0.000 0.301 115 S C -0.003 174.713 174.600 0.194 0.000 1.091 115 S CA -0.514 57.724 58.200 0.062 0.000 1.032 115 S CB 1.462 64.672 63.200 0.018 0.000 1.064 115 S HN 0.717 nan 8.310 nan 0.000 0.508 116 T N 3.404 118.089 114.554 0.219 0.000 2.928 116 T HA 0.187 4.543 4.350 0.010 0.000 0.305 116 T C -0.022 174.811 174.700 0.223 0.000 1.035 116 T CA 0.329 62.590 62.100 0.270 0.000 1.145 116 T CB -0.002 68.980 68.868 0.190 0.000 0.963 116 T HN 0.270 nan 8.240 nan 0.000 0.545 117 K N 2.037 122.604 120.400 0.279 0.000 2.581 117 K HA 0.398 4.723 4.320 0.010 0.000 0.249 117 K C -0.137 176.562 176.600 0.165 0.000 0.966 117 K CA -0.501 55.898 56.287 0.188 0.000 0.811 117 K CB 1.766 34.359 32.500 0.154 0.000 1.223 117 K HN 0.789 nan 8.250 nan 0.000 0.438 118 G N 4.265 113.129 108.800 0.108 0.000 2.503 118 G HA2 0.406 4.372 3.960 0.010 0.000 0.257 118 G HA3 0.406 4.372 3.960 0.010 0.000 0.257 118 G C -2.360 172.521 174.900 -0.032 0.000 1.214 118 G CA -0.794 44.324 45.100 0.030 0.000 0.839 118 G HN 0.330 nan 8.290 nan 0.000 0.559 119 P HA 0.309 nan 4.420 nan 0.000 0.278 119 P C -0.661 176.578 177.300 -0.101 0.000 1.266 119 P CA -0.507 62.556 63.100 -0.061 0.000 0.807 119 P CB 1.389 32.996 31.700 -0.156 0.000 1.094 120 S N -0.513 115.097 115.700 -0.151 0.000 2.519 120 S HA 0.448 4.924 4.470 0.010 0.000 0.309 120 S C -0.376 173.851 174.600 -0.622 0.000 1.100 120 S CA -0.684 57.303 58.200 -0.355 0.000 1.059 120 S CB 1.095 64.107 63.200 -0.314 0.000 1.008 120 S HN 0.202 nan 8.310 nan 0.000 0.478 121 V N 4.185 123.715 119.914 -0.640 0.000 2.284 121 V HA 0.453 4.579 4.120 0.010 0.000 0.274 121 V C -1.114 174.714 176.094 -0.443 0.000 1.023 121 V CA -0.542 61.479 62.300 -0.464 0.000 0.808 121 V CB -0.478 31.201 31.823 -0.239 0.000 1.035 121 V HN 0.750 nan 8.190 nan 0.000 0.445 122 F N 6.005 125.970 119.950 0.026 0.000 2.399 122 F HA 0.668 5.200 4.527 0.008 0.000 0.328 122 F C -1.811 174.014 175.800 0.043 0.000 1.084 122 F CA -2.982 55.036 58.000 0.031 0.000 1.053 122 F CB 0.835 39.856 39.000 0.035 0.000 1.209 122 F HN 0.247 nan 8.300 nan 0.000 0.502 123 P HA 0.315 nan 4.420 nan 0.000 0.279 123 P C -1.071 176.335 177.300 0.177 0.000 1.252 123 P CA -0.323 62.888 63.100 0.185 0.000 0.811 123 P CB 1.353 33.145 31.700 0.153 0.000 1.035 124 L N 1.409 122.735 121.223 0.171 0.000 2.356 124 L HA 0.484 4.830 4.340 0.010 0.000 0.264 124 L C 0.571 177.506 176.870 0.108 0.000 1.029 124 L CA -0.697 54.222 54.840 0.131 0.000 0.897 124 L CB 0.821 42.963 42.059 0.138 0.000 1.256 124 L HN 0.350 nan 8.230 nan 0.000 0.444 125 A N 3.858 126.729 122.820 0.084 0.000 2.401 125 A HA 0.674 5.000 4.320 0.010 0.000 0.259 125 A C -1.803 175.807 177.584 0.042 0.000 1.103 125 A CA -0.992 51.087 52.037 0.069 0.000 0.789 125 A CB -0.307 18.731 19.000 0.063 0.000 1.035 125 A HN 0.458 nan 8.150 nan 0.000 0.491 135 T N 0.000 114.548 114.554 -0.010 0.000 3.435 135 T HA 0.659 5.015 4.350 0.010 0.000 0.344 135 T C -0.695 173.988 174.700 -0.028 0.000 1.211 135 T CA 0.244 62.332 62.100 -0.021 0.000 1.104 135 T CB 1.642 70.499 68.868 -0.018 0.000 1.196 135 T HN 1.146 nan 8.240 nan 0.000 0.471 136 A N 2.112 124.903 122.820 -0.049 0.000 2.401 136 A HA 0.996 5.322 4.320 0.010 0.000 0.310 136 A C -0.648 176.878 177.584 -0.097 0.000 1.075 136 A CA -0.809 51.191 52.037 -0.061 0.000 0.746 136 A CB 1.483 20.445 19.000 -0.062 0.000 1.277 136 A HN 1.160 nan 8.150 nan 0.000 0.425 137 A N 1.249 124.021 122.820 -0.079 0.000 2.318 137 A HA 0.750 5.076 4.320 0.010 0.000 0.317 137 A C -0.730 176.800 177.584 -0.090 0.000 1.159 137 A CA -0.429 51.556 52.037 -0.087 0.000 0.799 137 A CB 0.368 19.350 19.000 -0.030 0.000 1.194 137 A HN 1.966 nan 8.150 nan 0.000 0.479 138 L N 0.244 121.377 121.223 -0.149 0.000 2.434 138 L HA 1.074 5.420 4.340 0.010 0.000 0.260 138 L C -0.094 176.749 176.870 -0.045 0.000 0.983 138 L CA -0.235 54.551 54.840 -0.089 0.000 0.820 138 L CB 1.864 43.832 42.059 -0.152 0.000 1.361 138 L HN 1.042 nan 8.230 nan 0.000 0.410 139 G N -0.347 108.566 108.800 0.188 0.000 2.606 139 G HA2 0.619 4.585 3.960 0.010 0.000 0.300 139 G HA3 0.619 4.585 3.960 0.010 0.000 0.300 139 G C -1.882 173.289 174.900 0.453 0.000 1.360 139 G CA -0.617 44.736 45.100 0.421 0.000 0.783 139 G HN 0.813 nan 8.290 nan 0.000 0.484 140 c N -0.470 118.374 118.600 0.407 0.000 2.507 140 c HA 0.731 5.306 4.570 0.010 0.000 0.319 140 c C -0.586 173.615 174.090 0.185 0.000 1.208 140 c CA -0.542 55.906 56.329 0.199 0.000 1.619 140 c CB 0.999 43.513 42.510 0.006 0.000 2.230 140 c HN 0.685 nan 8.230 nan 0.000 0.492 141 L N 4.322 125.646 121.223 0.169 0.000 2.301 141 L HA 0.577 4.923 4.340 0.010 0.000 0.278 141 L C -0.590 176.357 176.870 0.128 0.000 1.022 141 L CA 0.080 55.032 54.840 0.187 0.000 0.854 141 L CB 0.879 43.094 42.059 0.260 0.000 1.226 141 L HN 0.516 nan 8.230 nan 0.000 0.429 142 V N 5.465 125.445 119.914 0.111 0.000 2.320 142 V HA 0.379 4.505 4.120 0.010 0.000 0.265 142 V C 0.312 176.511 176.094 0.175 0.000 1.048 142 V CA -0.538 61.801 62.300 0.064 0.000 0.865 142 V CB 0.542 32.389 31.823 0.040 0.000 1.043 142 V HN 0.715 nan 8.190 nan 0.000 0.474 143 K N 3.028 123.495 120.400 0.111 0.000 2.156 143 K HA 0.457 4.783 4.320 0.010 0.000 0.254 143 K C -0.719 175.968 176.600 0.145 0.000 0.950 143 K CA -0.527 55.857 56.287 0.162 0.000 0.849 143 K CB 0.931 33.571 32.500 0.234 0.000 1.100 143 K HN 0.590 nan 8.250 nan 0.000 0.434 144 D N 2.002 122.457 120.400 0.092 0.000 3.620 144 D HA -0.217 4.429 4.640 0.010 0.000 0.237 144 D C -1.575 174.786 176.300 0.103 0.000 1.111 144 D CA 1.422 55.449 54.000 0.045 0.000 1.070 144 D CB -1.044 39.792 40.800 0.059 0.000 0.891 144 D HN 0.522 nan 8.370 nan 0.000 0.412 145 Y N -0.853 119.475 120.300 0.047 0.000 2.615 145 Y HA 0.815 5.372 4.550 0.011 0.000 0.341 145 Y C -1.420 174.624 175.900 0.239 0.000 1.089 145 Y CA -1.667 56.431 58.100 -0.004 0.000 1.049 145 Y CB 1.553 39.831 38.460 -0.304 0.000 1.296 145 Y HN 0.047 nan 8.280 nan 0.000 0.470 146 F N 3.068 123.187 119.950 0.282 0.000 2.672 146 F HA 0.644 5.175 4.527 0.007 0.000 0.311 146 F C -2.898 173.150 175.800 0.414 0.000 1.113 146 F CA -1.923 56.282 58.000 0.341 0.000 0.996 146 F CB 2.475 41.562 39.000 0.146 0.000 1.286 146 F HN 0.442 nan 8.300 nan 0.000 0.441 147 P HA 0.183 nan 4.420 nan 0.000 0.293 147 P C -0.767 176.565 177.300 0.054 0.000 1.304 147 P CA -0.201 62.480 63.100 -0.697 0.000 0.767 147 P CB 0.888 32.239 31.700 -0.582 0.000 1.247 148 E N 0.129 120.269 120.200 -0.099 0.000 2.428 148 E HA 0.123 4.479 4.350 0.010 0.000 0.257 148 E C -1.804 174.781 176.600 -0.025 0.000 1.197 148 E CA -0.731 55.660 56.400 -0.015 0.000 0.974 148 E CB -0.467 29.070 29.700 -0.273 0.000 0.976 148 E HN 0.443 nan 8.360 nan 0.000 0.463 149 P HA 0.304 nan 4.420 nan 0.000 0.288 149 P C -1.039 176.242 177.300 -0.032 0.000 1.297 149 P CA -0.575 62.514 63.100 -0.018 0.000 0.864 149 P CB 1.424 33.097 31.700 -0.045 0.000 1.237 150 V N -0.027 119.817 119.914 -0.117 0.000 2.769 150 V HA 0.635 4.761 4.120 0.010 0.000 0.312 150 V C -0.448 175.590 176.094 -0.094 0.000 1.061 150 V CA -0.394 61.800 62.300 -0.178 0.000 0.931 150 V CB 2.056 33.601 31.823 -0.463 0.000 1.010 150 V HN 0.896 nan 8.190 nan 0.000 0.433 151 T N 2.701 117.208 114.554 -0.079 0.000 2.885 151 T HA 0.822 5.178 4.350 0.010 0.000 0.285 151 T C -1.009 173.655 174.700 -0.060 0.000 1.019 151 T CA -0.697 61.374 62.100 -0.047 0.000 1.010 151 T CB 1.656 70.502 68.868 -0.036 0.000 1.022 151 T HN 0.568 nan 8.240 nan 0.000 0.466 152 V N 2.634 122.526 119.914 -0.036 0.000 2.525 152 V HA 0.709 4.834 4.120 0.010 0.000 0.299 152 V C 0.093 176.165 176.094 -0.037 0.000 1.034 152 V CA -0.752 61.504 62.300 -0.075 0.000 0.863 152 V CB 1.519 33.315 31.823 -0.045 0.000 0.999 152 V HN 1.280 nan 8.190 nan 0.000 0.423 153 S N 3.375 119.018 115.700 -0.094 0.000 2.689 153 S HA 0.840 5.316 4.470 0.010 0.000 0.306 153 S C -1.567 172.960 174.600 -0.123 0.000 1.104 153 S CA -0.668 57.533 58.200 0.002 0.000 0.973 153 S CB 1.972 65.185 63.200 0.022 0.000 1.121 153 S HN 0.505 nan 8.310 nan 0.000 0.523 154 W N 0.480 121.797 121.300 0.028 0.000 2.736 154 W HA 0.522 5.187 4.660 0.008 0.000 0.335 154 W C -0.107 176.441 176.519 0.048 0.000 1.059 154 W CA -0.365 57.010 57.345 0.050 0.000 1.226 154 W CB 0.751 30.250 29.460 0.065 0.000 1.416 154 W HN 0.825 nan 8.180 nan 0.000 0.505 155 N N 1.434 120.292 118.700 0.264 0.000 2.716 155 N HA -0.245 4.501 4.740 0.010 0.000 0.250 155 N C 0.125 175.690 175.510 0.091 0.000 1.033 155 N CA 1.687 54.831 53.050 0.156 0.000 0.727 155 N CB -1.710 36.877 38.487 0.166 0.000 0.950 155 N HN 0.530 nan 8.380 nan 0.000 0.541 156 S N -3.135 112.600 115.700 0.058 0.000 3.641 156 S HA -0.120 4.356 4.470 0.010 0.000 0.346 156 S C 1.417 176.043 174.600 0.044 0.000 1.074 156 S CA 1.735 59.953 58.200 0.030 0.000 1.026 156 S CB -1.582 61.628 63.200 0.017 0.000 0.908 156 S HN 1.590 nan 8.310 nan 0.000 0.479 157 G N -0.450 108.392 108.800 0.071 0.000 2.232 157 G HA2 -0.108 3.858 3.960 0.010 0.000 0.226 157 G HA3 -0.108 3.858 3.960 0.010 0.000 0.226 157 G C 0.934 175.877 174.900 0.072 0.000 0.996 157 G CA 0.900 46.042 45.100 0.069 0.000 0.626 157 G HN 1.650 nan 8.290 nan 0.000 0.509 158 A N -0.451 122.414 122.820 0.075 0.000 1.898 158 A HA 0.496 4.822 4.320 0.010 0.000 0.216 158 A C 1.334 178.963 177.584 0.074 0.000 1.181 158 A CA 1.771 53.845 52.037 0.062 0.000 0.620 158 A CB -0.105 18.926 19.000 0.052 0.000 0.819 158 A HN 1.308 nan 8.150 nan 0.000 0.442 159 L N 1.359 122.654 121.223 0.120 0.000 2.261 159 L HA 0.415 4.761 4.340 0.010 0.000 0.289 159 L C 0.908 177.836 176.870 0.095 0.000 1.059 159 L CA 1.207 56.116 54.840 0.115 0.000 0.816 159 L CB 0.927 43.096 42.059 0.184 0.000 1.191 159 L HN 0.377 nan 8.230 nan 0.000 0.431 160 T N -0.983 113.588 114.554 0.028 0.000 3.048 160 T HA 0.156 4.512 4.350 0.010 0.000 0.254 160 T C 0.791 175.452 174.700 -0.065 0.000 0.942 160 T CA 0.152 62.253 62.100 0.001 0.000 0.931 160 T CB -0.200 68.676 68.868 0.012 0.000 1.220 160 T HN 0.419 nan 8.240 nan 0.000 0.503 161 S N 1.168 116.829 115.700 -0.065 0.000 2.498 161 S HA 0.461 4.936 4.470 0.010 0.000 0.281 161 S C 1.481 175.992 174.600 -0.149 0.000 1.265 161 S CA 0.812 58.957 58.200 -0.092 0.000 1.071 161 S CB -0.406 62.759 63.200 -0.058 0.000 0.894 161 S HN 1.299 nan 8.310 nan 0.000 0.491 162 G N 3.102 111.777 108.800 -0.209 0.000 2.175 162 G HA2 -0.210 3.756 3.960 0.010 0.000 0.244 162 G HA3 -0.210 3.756 3.960 0.010 0.000 0.244 162 G C 0.066 174.715 174.900 -0.417 0.000 0.982 162 G CA -0.010 44.920 45.100 -0.283 0.000 0.641 162 G HN 0.799 nan 8.290 nan 0.000 0.527 163 V N 2.132 121.813 119.914 -0.388 0.000 2.583 163 V HA 0.562 4.688 4.120 0.010 0.000 0.287 163 V C 0.129 175.964 176.094 -0.432 0.000 1.051 163 V CA -0.411 61.683 62.300 -0.343 0.000 1.010 163 V CB 1.437 33.160 31.823 -0.167 0.000 0.988 163 V HN 0.352 nan 8.190 nan 0.000 0.478 164 H N 2.093 121.097 119.070 -0.110 0.000 3.092 164 H HA 0.350 4.915 4.556 0.016 0.000 0.308 164 H C -0.436 174.761 175.328 -0.219 0.000 1.047 164 H CA -0.411 55.504 56.048 -0.222 0.000 1.466 164 H CB 1.723 31.306 29.762 -0.298 0.000 1.597 164 H HN 0.552 nan 8.280 nan 0.000 0.512 165 T N 4.773 119.298 114.554 -0.048 0.000 2.749 165 T HA 0.301 4.657 4.350 0.010 0.000 0.287 165 T C 0.428 175.075 174.700 -0.089 0.000 0.970 165 T CA -0.424 61.699 62.100 0.038 0.000 0.980 165 T CB 0.215 69.148 68.868 0.108 0.000 0.924 165 T HN 0.141 nan 8.240 nan 0.000 0.456 166 F N 3.661 123.683 119.950 0.121 0.000 2.406 166 F HA 0.373 4.903 4.527 0.005 0.000 0.327 166 F C -1.568 174.282 175.800 0.083 0.000 1.153 166 F CA -2.228 55.825 58.000 0.090 0.000 1.218 166 F CB -0.098 38.951 39.000 0.081 0.000 1.215 166 F HN 0.346 nan 8.300 nan 0.000 0.570 167 P HA 0.159 nan 4.420 nan 0.000 0.268 167 P C -0.964 176.448 177.300 0.187 0.000 1.205 167 P CA -0.290 62.907 63.100 0.162 0.000 0.771 167 P CB 0.423 32.202 31.700 0.132 0.000 0.858 168 A N 2.664 125.568 122.820 0.140 0.000 2.445 168 A HA 0.442 4.768 4.320 0.010 0.000 0.242 168 A C 0.145 177.839 177.584 0.183 0.000 1.075 168 A CA -0.218 51.916 52.037 0.162 0.000 0.777 168 A CB -0.113 18.932 19.000 0.075 0.000 1.013 168 A HN 0.475 nan 8.150 nan 0.000 0.493 169 V N 1.079 121.119 119.914 0.210 0.000 2.555 169 V HA 0.665 4.791 4.120 0.010 0.000 0.302 169 V C -0.262 175.956 176.094 0.207 0.000 1.038 169 V CA -1.102 61.313 62.300 0.192 0.000 0.887 169 V CB 1.204 33.088 31.823 0.101 0.000 0.991 169 V HN 0.848 nan 8.190 nan 0.000 0.434 170 L N 4.347 125.663 121.223 0.155 0.000 2.410 170 L HA 0.398 4.744 4.340 0.010 0.000 0.273 170 L C 0.468 177.280 176.870 -0.097 0.000 1.144 170 L CA 0.819 55.587 54.840 -0.120 0.000 0.863 170 L CB 0.579 42.569 42.059 -0.115 0.000 1.140 170 L HN 0.910 nan 8.230 nan 0.000 0.463 171 Q N 1.720 121.428 119.800 -0.153 0.000 2.249 171 Q HA 0.238 4.584 4.340 0.010 0.000 0.226 171 Q C 1.337 177.279 176.000 -0.096 0.000 0.983 171 Q CA 0.235 55.981 55.803 -0.094 0.000 0.930 171 Q CB 1.113 29.801 28.738 -0.084 0.000 1.193 171 Q HN 0.839 nan 8.270 nan 0.000 0.508 172 S N -0.356 115.305 115.700 -0.065 0.000 2.383 172 S HA -0.227 4.249 4.470 0.010 0.000 0.229 172 S C 1.914 176.468 174.600 -0.077 0.000 1.030 172 S CA 1.597 59.760 58.200 -0.061 0.000 1.002 172 S CB -0.595 62.580 63.200 -0.042 0.000 0.829 172 S HN 0.708 nan 8.310 nan 0.000 0.467 173 S N 1.069 116.722 115.700 -0.079 0.000 2.469 173 S HA 0.247 4.723 4.470 0.010 0.000 0.238 173 S C 1.754 176.279 174.600 -0.125 0.000 0.998 173 S CA 1.089 59.238 58.200 -0.085 0.000 0.957 173 S CB -0.981 62.180 63.200 -0.065 0.000 0.764 173 S HN 1.662 nan 8.310 nan 0.000 0.514 174 G N 0.049 108.751 108.800 -0.164 0.000 2.195 174 G HA2 -0.178 3.788 3.960 0.010 0.000 0.224 174 G HA3 -0.178 3.788 3.960 0.010 0.000 0.224 174 G C -0.059 174.663 174.900 -0.296 0.000 0.990 174 G CA 0.128 45.087 45.100 -0.236 0.000 0.639 174 G HN 0.531 nan 8.290 nan 0.000 0.514 175 L N -0.559 120.523 121.223 -0.235 0.000 2.416 175 L HA 0.783 5.128 4.340 0.010 0.000 0.263 175 L C 0.525 177.161 176.870 -0.390 0.000 1.065 175 L CA -1.551 53.161 54.840 -0.214 0.000 0.798 175 L CB 0.654 42.650 42.059 -0.105 0.000 1.267 175 L HN 0.034 nan 8.230 nan 0.000 0.467 176 Y N -0.525 119.556 120.300 -0.365 0.000 2.488 176 Y HA 0.566 5.119 4.550 0.006 0.000 0.325 176 Y C 0.095 175.625 175.900 -0.617 0.000 1.204 176 Y CA -0.654 57.086 58.100 -0.600 0.000 1.229 176 Y CB 2.055 39.905 38.460 -1.017 0.000 1.274 176 Y HN 0.519 nan 8.280 nan 0.000 0.493 177 S N 1.951 117.606 115.700 -0.074 0.000 2.543 177 S HA 0.752 5.228 4.470 0.010 0.000 0.273 177 S C -1.680 173.042 174.600 0.204 0.000 1.152 177 S CA -0.911 57.353 58.200 0.106 0.000 0.910 177 S CB 1.185 64.434 63.200 0.083 0.000 1.105 177 S HN 0.636 nan 8.310 nan 0.000 0.465 178 L N -1.053 120.342 121.223 0.286 0.000 2.277 178 L HA 1.043 5.389 4.340 0.010 0.000 0.254 178 L C -0.606 176.397 176.870 0.222 0.000 1.044 178 L CA -0.780 54.208 54.840 0.248 0.000 0.842 178 L CB 1.243 43.469 42.059 0.279 0.000 1.422 178 L HN 0.627 nan 8.230 nan 0.000 0.422 179 S N -0.263 115.589 115.700 0.253 0.000 2.526 179 S HA 0.777 5.253 4.470 0.010 0.000 0.293 179 S C -0.872 173.975 174.600 0.412 0.000 1.092 179 S CA -0.603 57.758 58.200 0.268 0.000 0.980 179 S CB 1.654 64.952 63.200 0.164 0.000 1.048 179 S HN 0.862 nan 8.310 nan 0.000 0.483 180 S N 1.512 117.436 115.700 0.373 0.000 2.503 180 S HA 0.871 5.347 4.470 0.010 0.000 0.301 180 S C -0.756 174.150 174.600 0.510 0.000 1.087 180 S CA -0.558 57.915 58.200 0.455 0.000 1.042 180 S CB 0.823 64.299 63.200 0.459 0.000 1.043 180 S HN 0.962 nan 8.310 nan 0.000 0.489 181 V N 1.667 121.812 119.914 0.384 0.000 3.147 181 V HA 0.966 5.092 4.120 0.010 0.000 0.306 181 V C -1.223 174.793 176.094 -0.131 0.000 1.209 181 V CA -0.679 61.718 62.300 0.162 0.000 1.023 181 V CB 1.352 33.303 31.823 0.214 0.000 1.059 181 V HN 0.845 nan 8.190 nan 0.000 0.435 182 V N 2.641 122.316 119.914 -0.399 0.000 2.808 182 V HA 0.828 4.954 4.120 0.010 0.000 0.308 182 V C -0.142 175.732 176.094 -0.365 0.000 1.099 182 V CA 0.556 62.565 62.300 -0.484 0.000 0.920 182 V CB 2.573 33.889 31.823 -0.846 0.000 1.014 182 V HN 1.560 nan 8.190 nan 0.000 0.425 183 T N 4.259 118.665 114.554 -0.246 0.000 2.743 183 T HA 0.735 5.091 4.350 0.010 0.000 0.292 183 T C -0.237 174.353 174.700 -0.184 0.000 0.972 183 T CA -0.259 61.731 62.100 -0.182 0.000 0.967 183 T CB 0.986 69.801 68.868 -0.089 0.000 0.926 183 T HN 1.308 nan 8.240 nan 0.000 0.459 184 V N 0.169 119.964 119.914 -0.198 0.000 3.177 184 V HA 0.818 4.944 4.120 0.010 0.000 0.319 184 V C -2.941 173.113 176.094 -0.066 0.000 1.125 184 V CA -3.416 58.805 62.300 -0.130 0.000 1.029 184 V CB 1.006 32.731 31.823 -0.163 0.000 1.119 184 V HN 0.577 nan 8.190 nan 0.000 0.452 185 P HA 0.211 nan 4.420 nan 0.000 0.271 185 P C 0.626 177.934 177.300 0.012 0.000 1.220 185 P CA 0.169 63.269 63.100 0.000 0.000 0.768 185 P CB 0.888 32.597 31.700 0.016 0.000 0.848 186 S N 0.648 116.350 115.700 0.004 0.000 2.607 186 S HA -0.083 4.393 4.470 0.010 0.000 0.224 186 S C 1.637 176.253 174.600 0.026 0.000 0.969 186 S CA 0.709 58.916 58.200 0.011 0.000 0.927 186 S CB -0.917 62.283 63.200 0.001 0.000 0.772 186 S HN 0.478 nan 8.310 nan 0.000 0.533 187 S N 2.461 118.177 115.700 0.027 0.000 2.387 187 S HA -0.079 4.397 4.470 0.010 0.000 0.226 187 S C 1.689 176.314 174.600 0.041 0.000 1.026 187 S CA 0.878 59.096 58.200 0.029 0.000 0.972 187 S CB -0.972 62.241 63.200 0.022 0.000 0.814 187 S HN 0.722 nan 8.310 nan 0.000 0.477 188 S N 1.598 117.333 115.700 0.060 0.000 2.685 188 S HA 0.399 4.875 4.470 0.010 0.000 0.240 188 S C 0.220 174.890 174.600 0.116 0.000 0.967 188 S CA -0.749 57.495 58.200 0.075 0.000 1.009 188 S CB -0.565 62.683 63.200 0.081 0.000 0.776 188 S HN 0.341 nan 8.310 nan 0.000 0.467 189 L N 1.499 122.787 121.223 0.108 0.000 2.312 189 L HA 0.552 4.898 4.340 0.010 0.000 0.281 189 L C 1.531 178.452 176.870 0.085 0.000 1.070 189 L CA 1.125 56.043 54.840 0.131 0.000 0.805 189 L CB 0.278 42.398 42.059 0.101 0.000 1.174 189 L HN 0.582 nan 8.230 nan 0.000 0.434 190 G N 2.334 111.186 108.800 0.086 0.000 2.258 190 G HA2 -0.350 3.616 3.960 0.010 0.000 0.233 190 G HA3 -0.350 3.616 3.960 0.010 0.000 0.233 190 G C 0.834 175.754 174.900 0.033 0.000 1.006 190 G CA 0.707 45.840 45.100 0.055 0.000 0.620 190 G HN 0.619 nan 8.290 nan 0.000 0.511 191 T N -2.018 112.551 114.554 0.025 0.000 2.990 191 T HA 0.413 4.769 4.350 0.010 0.000 0.237 191 T C 1.051 175.724 174.700 -0.044 0.000 1.009 191 T CA 1.379 63.477 62.100 -0.003 0.000 1.195 191 T CB -0.010 68.858 68.868 0.000 0.000 0.885 191 T HN 0.531 nan 8.240 nan 0.000 0.424 192 Q N 2.494 122.246 119.800 -0.080 0.000 2.304 192 Q HA 0.387 4.733 4.340 0.010 0.000 0.260 192 Q C -0.831 174.947 176.000 -0.370 0.000 0.965 192 Q CA 0.161 55.812 55.803 -0.254 0.000 0.898 192 Q CB 0.662 29.184 28.738 -0.359 0.000 1.196 192 Q HN 0.364 nan 8.270 nan 0.000 0.402 193 T N 4.531 118.877 114.554 -0.345 0.000 2.909 193 T HA 0.389 4.745 4.350 0.010 0.000 0.289 193 T C -1.065 173.407 174.700 -0.379 0.000 1.005 193 T CA 0.046 62.012 62.100 -0.225 0.000 1.084 193 T CB 0.264 69.081 68.868 -0.084 0.000 0.975 193 T HN 0.433 nan 8.240 nan 0.000 0.509 194 Y N 2.745 123.122 120.300 0.128 0.000 2.445 194 Y HA 0.416 4.973 4.550 0.011 0.000 0.332 194 Y C 0.163 176.223 175.900 0.265 0.000 1.037 194 Y CA -1.223 57.012 58.100 0.225 0.000 1.296 194 Y CB 0.557 39.153 38.460 0.227 0.000 1.099 194 Y HN 0.520 nan 8.280 nan 0.000 0.496 195 I N 0.885 121.642 120.570 0.312 0.000 2.412 195 I HA 0.755 4.931 4.170 0.010 0.000 0.296 195 I C -0.049 176.037 176.117 -0.051 0.000 0.987 195 I CA -0.860 60.512 61.300 0.119 0.000 1.180 195 I CB 1.229 39.254 38.000 0.042 0.000 1.340 195 I HN 0.584 nan 8.210 nan 0.000 0.455 196 c N 3.748 122.091 118.600 -0.428 0.000 2.366 196 c HA 0.608 5.184 4.570 0.010 0.000 0.345 196 c C -0.203 173.591 174.090 -0.493 0.000 1.209 196 c CA -0.533 55.228 56.329 -0.946 0.000 2.050 196 c CB 0.460 41.933 42.510 -1.728 0.000 2.359 196 c HN 0.873 nan 8.230 nan 0.000 0.527 197 N N 2.114 120.551 118.700 -0.438 0.000 2.707 197 N HA 0.476 5.222 4.740 0.010 0.000 0.235 197 N C -0.544 174.842 175.510 -0.206 0.000 1.028 197 N CA -0.247 52.662 53.050 -0.235 0.000 0.906 197 N CB 1.438 39.837 38.487 -0.146 0.000 1.131 197 N HN 0.673 nan 8.380 nan 0.000 0.509 198 V N 1.803 121.604 119.914 -0.188 0.000 2.686 198 V HA 0.400 4.526 4.120 0.010 0.000 0.295 198 V C 0.187 176.215 176.094 -0.109 0.000 1.057 198 V CA -0.555 61.653 62.300 -0.152 0.000 1.012 198 V CB 1.250 32.979 31.823 -0.156 0.000 1.006 198 V HN 0.700 nan 8.190 nan 0.000 0.477 199 N N 0.965 119.608 118.700 -0.095 0.000 2.578 199 N HA 0.242 4.988 4.740 0.010 0.000 0.282 199 N C -1.201 174.283 175.510 -0.043 0.000 1.119 199 N CA -0.526 52.486 53.050 -0.064 0.000 0.948 199 N CB 0.995 39.444 38.487 -0.062 0.000 1.546 199 N HN 0.846 nan 8.380 nan 0.000 0.525 200 H N 3.970 122.954 119.070 -0.144 0.000 2.645 200 H HA 0.267 4.829 4.556 0.010 0.000 0.257 200 H C 0.113 175.385 175.328 -0.092 0.000 1.269 200 H CA -0.340 55.611 56.048 -0.160 0.000 1.409 200 H CB 0.814 30.454 29.762 -0.202 0.000 1.434 200 H HN 0.598 nan 8.280 nan 0.000 0.505 201 K N 2.622 122.853 120.400 -0.281 0.000 2.103 201 K HA -0.082 4.244 4.320 0.010 0.000 0.207 201 K C -0.971 175.472 176.600 -0.262 0.000 1.048 201 K CA 1.285 57.444 56.287 -0.214 0.000 0.930 201 K CB -0.444 31.965 32.500 -0.151 0.000 0.716 201 K HN 0.456 nan 8.250 nan 0.000 0.444 202 P HA -0.129 nan 4.420 nan 0.000 0.221 202 P C 0.588 177.804 177.300 -0.140 0.000 1.145 202 P CA 1.328 64.242 63.100 -0.310 0.000 0.795 202 P CB 0.160 31.617 31.700 -0.404 0.000 0.775 203 S N -3.323 112.321 115.700 -0.094 0.000 2.855 203 S HA 0.177 4.652 4.470 0.010 0.000 0.249 203 S C 0.356 174.992 174.600 0.059 0.000 1.033 203 S CA -0.569 57.685 58.200 0.090 0.000 1.038 203 S CB -1.261 62.106 63.200 0.278 0.000 0.960 203 S HN 0.053 nan 8.310 nan 0.000 0.548 204 N N 1.387 120.086 118.700 -0.002 0.000 2.716 204 N HA -0.120 4.626 4.740 0.010 0.000 0.250 204 N C -1.101 174.416 175.510 0.011 0.000 1.033 204 N CA 1.066 54.113 53.050 -0.005 0.000 0.727 204 N CB -1.072 37.414 38.487 -0.002 0.000 0.950 204 N HN 0.548 nan 8.380 nan 0.000 0.541 205 T N 1.022 115.593 114.554 0.028 0.000 2.771 205 T HA 0.347 4.703 4.350 0.010 0.000 0.281 205 T C 0.412 175.106 174.700 -0.009 0.000 0.982 205 T CA -0.369 61.741 62.100 0.017 0.000 0.978 205 T CB 2.449 71.337 68.868 0.033 0.000 0.930 205 T HN 0.143 nan 8.240 nan 0.000 0.447 206 K N 3.458 123.843 120.400 -0.025 0.000 2.752 206 K HA 0.478 4.803 4.320 0.010 0.000 0.199 206 K C -1.220 175.352 176.600 -0.048 0.000 1.069 206 K CA -0.354 55.910 56.287 -0.039 0.000 1.033 206 K CB 0.643 33.123 32.500 -0.033 0.000 1.229 206 K HN 0.390 nan 8.250 nan 0.000 0.572 207 V N 2.178 122.052 119.914 -0.066 0.000 2.716 207 V HA 0.370 4.496 4.120 0.010 0.000 0.304 207 V C -0.435 175.605 176.094 -0.090 0.000 1.053 207 V CA -0.457 61.798 62.300 -0.075 0.000 0.984 207 V CB 1.734 33.502 31.823 -0.092 0.000 1.021 207 V HN 0.627 nan 8.190 nan 0.000 0.467 208 D N 2.898 123.251 120.400 -0.078 0.000 2.542 208 D HA 0.397 5.043 4.640 0.010 0.000 0.252 208 D C -0.655 175.604 176.300 -0.069 0.000 1.222 208 D CA -0.570 53.379 54.000 -0.085 0.000 0.895 208 D CB 2.081 42.846 40.800 -0.059 0.000 1.207 208 D HN 0.307 nan 8.370 nan 0.000 0.558 209 K N 1.170 121.517 120.400 -0.089 0.000 2.221 209 K HA 0.316 4.642 4.320 0.010 0.000 0.258 209 K C -0.533 176.060 176.600 -0.012 0.000 0.944 209 K CA -0.702 55.557 56.287 -0.046 0.000 0.823 209 K CB 1.567 34.037 32.500 -0.049 0.000 1.113 209 K HN 0.057 nan 8.250 nan 0.000 0.431 210 K N 3.644 124.065 120.400 0.034 0.000 2.267 210 K HA 0.276 4.602 4.320 0.010 0.000 0.282 210 K C -1.109 175.560 176.600 0.115 0.000 1.078 210 K CA -0.656 55.676 56.287 0.075 0.000 0.903 210 K CB 0.707 33.243 32.500 0.060 0.000 1.111 210 K HN 0.351 nan 8.250 nan 0.000 0.475 211 V N 4.758 124.781 119.914 0.183 0.000 2.385 211 V HA 0.279 4.405 4.120 0.010 0.000 0.269 211 V C -0.317 175.895 176.094 0.196 0.000 1.043 211 V CA -0.449 61.976 62.300 0.209 0.000 0.906 211 V CB 0.762 32.769 31.823 0.308 0.000 0.995 211 V HN 0.820 nan 8.190 nan 0.000 0.467 212 E N 5.240 125.526 120.200 0.143 0.000 2.367 212 E HA 0.553 4.909 4.350 0.010 0.000 0.273 212 E C -2.453 174.202 176.600 0.093 0.000 0.903 212 E CA -1.696 54.777 56.400 0.121 0.000 0.764 212 E CB 2.320 32.078 29.700 0.098 0.000 1.252 212 E HN 0.545 nan 8.360 nan 0.000 0.446 220 H N 0.000 119.074 119.070 0.007 0.000 2.539 220 H HA 0.000 4.562 4.556 0.010 0.000 0.296 220 H CA 0.000 56.052 56.048 0.007 0.000 1.023 220 H CB 0.000 29.766 29.762 0.007 0.000 1.292 220 H HN 0.000 nan 8.280 nan 0.000 0.496