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 3bky_1_H DATA FIRST_RESID 1 DATA SEQUENCE QAYLQQSGAE LVRPGASVKM ScKASGYTFT SYNMHWVKQT PRQGLEWIGA DATA SEQUENCE IYPGNGDTSY NQKFKGKATL TVDKSSSTAY MQLSSLTSED SAVYFcARVV DATA SEQUENCE YYSNSYWYFD VWGTGTTVTV SAASTKGPSV FPLAPSSKST SGGTAALGcL DATA SEQUENCE VKDYFPEPVT VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV VTVPSSSLGT DATA SEQUENCE QTYIcNVNHK PSNTKVDKKV EPKSCD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.853 176.000 -0.246 0.000 1.003 1 Q CA 0.000 55.657 55.803 -0.243 0.000 1.022 1 Q CB 0.000 28.702 28.738 -0.060 0.000 1.108 2 A N 1.604 124.250 122.820 -0.290 0.000 3.004 2 A HA 0.493 4.786 4.320 -0.045 0.000 0.286 2 A C -0.605 176.893 177.584 -0.144 0.000 1.632 2 A CA -0.122 51.844 52.037 -0.119 0.000 1.339 2 A CB -0.794 18.226 19.000 0.033 0.000 1.136 2 A HN 0.121 nan 8.150 nan 0.000 0.577 3 Y N 0.160 120.468 120.300 0.013 0.000 2.300 3 Y HA 0.352 4.875 4.550 -0.045 0.000 0.328 3 Y C 0.943 176.842 175.900 -0.002 0.000 1.270 3 Y CA -0.505 57.598 58.100 0.006 0.000 1.352 3 Y CB 0.934 39.390 38.460 -0.007 0.000 1.286 3 Y HN 0.344 nan 8.280 nan 0.000 0.536 4 L N 2.174 123.496 121.223 0.165 0.000 3.313 4 L HA 0.212 4.525 4.340 -0.045 0.000 0.320 4 L C -0.301 176.585 176.870 0.026 0.000 1.304 4 L CA -0.028 54.847 54.840 0.058 0.000 0.920 4 L CB -0.019 42.056 42.059 0.027 0.000 1.357 4 L HN 0.794 nan 8.230 nan 0.000 0.602 5 Q N 1.690 121.515 119.800 0.042 0.000 2.368 5 Q HA -0.110 4.204 4.340 -0.045 0.000 0.331 5 Q C -0.233 175.749 176.000 -0.031 0.000 1.086 5 Q CA 1.233 57.039 55.803 0.006 0.000 1.031 5 Q CB 0.697 29.419 28.738 -0.027 0.000 1.125 5 Q HN 0.467 nan 8.270 nan 0.000 0.389 6 Q N 1.395 121.185 119.800 -0.018 0.000 2.416 6 Q HA 0.407 4.720 4.340 -0.045 0.000 0.279 6 Q C -1.077 174.918 176.000 -0.008 0.000 1.101 6 Q CA -0.648 55.139 55.803 -0.026 0.000 0.830 6 Q CB 2.108 30.824 28.738 -0.036 0.000 1.402 6 Q HN 0.666 nan 8.270 nan 0.000 0.445 7 S N -0.063 115.642 115.700 0.008 0.000 2.579 7 S HA 0.212 4.655 4.470 -0.045 0.000 0.275 7 S C 0.972 175.572 174.600 -0.000 0.000 1.345 7 S CA 0.399 58.605 58.200 0.010 0.000 1.031 7 S CB 0.582 63.803 63.200 0.033 0.000 0.892 7 S HN 0.754 nan 8.310 nan 0.000 0.529 8 G N 2.780 111.572 108.800 -0.012 0.000 2.616 8 G HA2 0.402 4.336 3.960 -0.045 0.000 0.215 8 G HA3 0.402 4.336 3.960 -0.045 0.000 0.215 8 G C 0.205 175.089 174.900 -0.028 0.000 1.284 8 G CA 0.698 45.783 45.100 -0.024 0.000 0.823 8 G HN 1.284 nan 8.290 nan 0.000 0.569 9 A N -1.643 121.158 122.820 -0.031 0.000 2.574 9 A HA 0.692 4.986 4.320 -0.045 0.000 0.297 9 A C -1.465 176.103 177.584 -0.027 0.000 1.062 9 A CA -0.553 51.464 52.037 -0.033 0.000 0.686 9 A CB 1.727 20.693 19.000 -0.057 0.000 1.285 9 A HN 0.155 nan 8.150 nan 0.000 0.403 10 E N 0.845 121.037 120.200 -0.013 0.000 2.272 10 E HA 0.373 4.696 4.350 -0.045 0.000 0.269 10 E C -1.601 174.998 176.600 -0.001 0.000 0.877 10 E CA -0.519 55.878 56.400 -0.006 0.000 0.755 10 E CB 2.441 32.145 29.700 0.006 0.000 1.192 10 E HN 0.618 nan 8.360 nan 0.000 0.422 11 L N 3.206 124.431 121.223 0.004 0.000 2.257 11 L HA 0.407 4.721 4.340 -0.045 0.000 0.290 11 L C -0.982 175.914 176.870 0.043 0.000 1.044 11 L CA -0.610 54.248 54.840 0.030 0.000 0.810 11 L CB 0.843 42.931 42.059 0.048 0.000 1.193 11 L HN 0.211 nan 8.230 nan 0.000 0.425 12 V N 4.928 124.875 119.914 0.054 0.000 2.815 12 V HA 0.542 4.635 4.120 -0.045 0.000 0.314 12 V C -0.073 176.061 176.094 0.067 0.000 1.064 12 V CA -0.871 61.457 62.300 0.047 0.000 0.952 12 V CB 2.144 33.984 31.823 0.029 0.000 1.020 12 V HN 0.731 nan 8.190 nan 0.000 0.439 13 R N 2.383 122.915 120.500 0.054 0.000 2.536 13 R HA 0.458 4.771 4.340 -0.045 0.000 0.279 13 R C -2.662 173.668 176.300 0.049 0.000 1.001 13 R CA -1.853 54.281 56.100 0.058 0.000 1.027 13 R CB 0.702 31.029 30.300 0.045 0.000 1.096 13 R HN 0.414 nan 8.270 nan 0.000 0.502 14 P HA -0.020 nan 4.420 nan 0.000 0.264 14 P C 0.135 177.454 177.300 0.032 0.000 1.193 14 P CA 0.719 63.845 63.100 0.044 0.000 0.763 14 P CB 0.467 32.192 31.700 0.041 0.000 0.810 15 G N 2.099 110.917 108.800 0.030 0.000 2.338 15 G HA2 -0.059 3.874 3.960 -0.045 0.000 0.296 15 G HA3 -0.059 3.874 3.960 -0.045 0.000 0.296 15 G C 0.515 175.424 174.900 0.015 0.000 1.040 15 G CA 0.185 45.299 45.100 0.022 0.000 1.004 15 G HN 0.745 nan 8.290 nan 0.000 0.509 16 A N -0.951 121.876 122.820 0.013 0.000 3.245 16 A HA 0.973 5.267 4.320 -0.045 0.000 0.202 16 A C 0.861 178.439 177.584 -0.009 0.000 1.796 16 A CA 0.955 52.994 52.037 0.004 0.000 1.861 16 A CB 1.026 20.031 19.000 0.009 0.000 1.445 16 A HN 1.982 nan 8.150 nan 0.000 0.438 17 S N -2.605 113.084 115.700 -0.018 0.000 2.606 17 S HA 0.475 4.919 4.470 -0.045 0.000 0.290 17 S C -2.236 172.334 174.600 -0.049 0.000 1.103 17 S CA 0.212 58.389 58.200 -0.038 0.000 0.870 17 S CB 1.179 64.356 63.200 -0.037 0.000 1.077 17 S HN 1.833 nan 8.310 nan 0.000 0.448 18 V N 4.562 124.429 119.914 -0.078 0.000 2.777 18 V HA 0.659 4.753 4.120 -0.045 0.000 0.306 18 V C -1.661 174.363 176.094 -0.118 0.000 1.112 18 V CA -0.528 61.720 62.300 -0.087 0.000 0.917 18 V CB 1.941 33.711 31.823 -0.088 0.000 1.018 18 V HN 0.902 nan 8.190 nan 0.000 0.426 19 K N 7.542 127.891 120.400 -0.085 0.000 2.274 19 K HA 0.699 4.992 4.320 -0.045 0.000 0.262 19 K C -0.675 175.921 176.600 -0.007 0.000 0.961 19 K CA -0.594 55.648 56.287 -0.075 0.000 0.833 19 K CB 1.832 34.290 32.500 -0.070 0.000 1.102 19 K HN 0.811 nan 8.250 nan 0.000 0.436 20 M N -0.124 119.482 119.600 0.009 0.000 2.456 20 M HA 0.468 4.922 4.480 -0.045 0.000 0.324 20 M C -0.517 175.947 176.300 0.273 0.000 1.124 20 M CA -0.767 54.606 55.300 0.121 0.000 0.959 20 M CB 1.761 34.434 32.600 0.121 0.000 1.692 20 M HN 0.218 nan 8.290 nan 0.000 0.444 21 S N 1.107 116.944 115.700 0.227 0.000 2.652 21 S HA 0.555 4.998 4.470 -0.045 0.000 0.270 21 S C -0.563 174.063 174.600 0.043 0.000 1.243 21 S CA -0.741 57.517 58.200 0.096 0.000 0.999 21 S CB 1.559 64.805 63.200 0.077 0.000 0.973 21 S HN 0.850 nan 8.310 nan 0.000 0.544 22 c N 2.675 121.176 118.600 -0.165 0.000 3.171 22 c HA 0.407 4.950 4.570 -0.045 0.000 0.336 22 c C -0.822 173.123 174.090 -0.242 0.000 1.035 22 c CA -0.752 55.481 56.329 -0.158 0.000 1.361 22 c CB -0.901 41.506 42.510 -0.172 0.000 1.804 22 c HN 0.913 nan 8.230 nan 0.000 0.535 23 K N 3.460 123.737 120.400 -0.204 0.000 2.130 23 K HA 0.784 5.077 4.320 -0.045 0.000 0.268 23 K C -0.012 176.472 176.600 -0.193 0.000 0.983 23 K CA -0.124 56.020 56.287 -0.237 0.000 0.893 23 K CB 1.850 34.251 32.500 -0.166 0.000 1.066 23 K HN 0.711 nan 8.250 nan 0.000 0.450 24 A N 1.204 123.864 122.820 -0.267 0.000 2.356 24 A HA 0.716 5.009 4.320 -0.045 0.000 0.323 24 A C -0.770 176.774 177.584 -0.066 0.000 1.119 24 A CA -0.607 51.346 52.037 -0.141 0.000 0.790 24 A CB 1.308 20.226 19.000 -0.136 0.000 1.273 24 A HN 0.716 nan 8.150 nan 0.000 0.452 25 S N -0.495 115.227 115.700 0.036 0.000 2.542 25 S HA 0.634 5.077 4.470 -0.045 0.000 0.276 25 S C 0.167 174.823 174.600 0.094 0.000 1.148 25 S CA 0.355 58.593 58.200 0.064 0.000 0.886 25 S CB 0.964 64.201 63.200 0.062 0.000 1.109 25 S HN 2.720 nan 8.310 nan 0.000 0.458 26 G N 0.451 109.282 108.800 0.052 0.000 2.179 26 G HA2 -0.126 3.807 3.960 -0.045 0.000 0.220 26 G HA3 -0.126 3.807 3.960 -0.045 0.000 0.220 26 G C -0.366 174.421 174.900 -0.188 0.000 0.990 26 G CA 0.187 45.253 45.100 -0.057 0.000 0.646 26 G HN 1.147 nan 8.290 nan 0.000 0.517 27 Y N -0.447 119.900 120.300 0.079 0.000 2.592 27 Y HA 0.430 4.954 4.550 -0.044 0.000 0.334 27 Y C 0.433 176.448 175.900 0.192 0.000 1.136 27 Y CA -0.621 57.560 58.100 0.134 0.000 1.042 27 Y CB 1.410 39.928 38.460 0.096 0.000 1.325 27 Y HN 0.095 nan 8.280 nan 0.000 0.457 28 T N 4.247 119.077 114.554 0.459 0.000 2.792 28 T HA -0.067 4.256 4.350 -0.045 0.000 0.286 28 T C 0.832 175.762 174.700 0.382 0.000 0.970 28 T CA 0.287 62.584 62.100 0.328 0.000 1.187 28 T CB -0.053 68.957 68.868 0.236 0.000 0.915 28 T HN 0.496 nan 8.240 nan 0.000 0.529 29 F N 4.050 124.086 119.950 0.144 0.000 2.026 29 F HA -0.184 4.316 4.527 -0.046 0.000 0.296 29 F C 2.738 178.571 175.800 0.055 0.000 1.133 29 F CA 2.247 60.310 58.000 0.106 0.000 1.188 29 F CB -1.187 37.846 39.000 0.055 0.000 0.968 29 F HN 0.616 nan 8.300 nan 0.000 0.476 30 T N -1.533 112.922 114.554 -0.165 0.000 2.996 30 T HA -0.141 4.182 4.350 -0.045 0.000 0.271 30 T C 1.866 176.324 174.700 -0.404 0.000 1.126 30 T CA 1.746 63.587 62.100 -0.431 0.000 1.103 30 T CB -0.602 68.106 68.868 -0.267 0.000 0.870 30 T HN 0.269 nan 8.240 nan 0.000 0.528 31 S N -0.490 115.127 115.700 -0.138 0.000 2.548 31 S HA 0.317 4.761 4.470 -0.045 0.000 0.215 31 S C -0.562 173.863 174.600 -0.292 0.000 0.976 31 S CA -0.377 57.730 58.200 -0.154 0.000 0.908 31 S CB 0.013 63.129 63.200 -0.141 0.000 0.781 31 S HN 0.658 nan 8.310 nan 0.000 0.519 32 Y N 1.627 121.927 120.300 0.000 0.000 2.576 32 Y HA 0.412 4.935 4.550 -0.046 0.000 0.346 32 Y C -0.009 175.922 175.900 0.051 0.000 1.018 32 Y CA -1.602 56.534 58.100 0.060 0.000 1.050 32 Y CB 1.294 39.756 38.460 0.003 0.000 1.280 32 Y HN 0.084 nan 8.280 nan 0.000 0.474 33 N N 1.196 120.109 118.700 0.355 0.000 2.384 33 N HA 0.638 5.351 4.740 -0.045 0.000 0.301 33 N C -1.373 174.352 175.510 0.358 0.000 1.133 33 N CA -0.952 52.291 53.050 0.323 0.000 0.853 33 N CB 1.488 40.221 38.487 0.409 0.000 1.241 33 N HN 0.259 nan 8.380 nan 0.000 0.502 34 M N 1.933 121.714 119.600 0.301 0.000 2.294 34 M HA 0.339 4.792 4.480 -0.045 0.000 0.335 34 M C -0.997 175.513 176.300 0.351 0.000 1.079 34 M CA -0.493 55.000 55.300 0.323 0.000 0.982 34 M CB 0.924 33.677 32.600 0.255 0.000 1.651 34 M HN 0.757 nan 8.290 nan 0.000 0.437 35 H N 0.933 120.078 119.070 0.125 0.000 2.693 35 H HA 0.636 5.165 4.556 -0.045 0.000 0.348 35 H C -1.440 173.808 175.328 -0.133 0.000 1.222 35 H CA -0.203 55.958 56.048 0.189 0.000 1.270 35 H CB 1.276 31.328 29.762 0.485 0.000 1.798 35 H HN 0.621 nan 8.280 nan 0.000 0.592 36 W N 0.612 121.852 121.300 -0.099 0.000 2.934 36 W HA 0.511 5.142 4.660 -0.048 0.000 0.333 36 W C -1.509 174.879 176.519 -0.219 0.000 1.035 36 W CA -0.451 56.783 57.345 -0.184 0.000 1.256 36 W CB 1.377 30.682 29.460 -0.258 0.000 1.306 36 W HN 0.238 nan 8.180 nan 0.000 0.430 37 V N 3.478 123.443 119.914 0.084 0.000 2.513 37 V HA 0.463 4.557 4.120 -0.045 0.000 0.299 37 V C -0.050 176.163 176.094 0.198 0.000 1.035 37 V CA -1.364 61.019 62.300 0.138 0.000 0.889 37 V CB 1.723 33.628 31.823 0.137 0.000 0.988 37 V HN 0.352 nan 8.190 nan 0.000 0.440 38 K N 3.427 123.885 120.400 0.098 0.000 2.138 38 K HA 0.558 4.851 4.320 -0.045 0.000 0.263 38 K C -0.726 175.896 176.600 0.036 0.000 0.965 38 K CA -0.518 55.723 56.287 -0.076 0.000 0.868 38 K CB 1.426 33.848 32.500 -0.129 0.000 1.083 38 K HN 0.785 nan 8.250 nan 0.000 0.443 39 Q N 2.202 121.960 119.800 -0.071 0.000 2.337 39 Q HA 0.347 4.660 4.340 -0.045 0.000 0.270 39 Q C -1.661 174.313 176.000 -0.044 0.000 1.043 39 Q CA -0.666 55.165 55.803 0.047 0.000 0.794 39 Q CB 2.041 30.919 28.738 0.232 0.000 1.281 39 Q HN 0.795 nan 8.270 nan 0.000 0.446 40 T N 0.867 115.433 114.554 0.020 0.000 2.916 40 T HA 0.403 4.726 4.350 -0.045 0.000 0.305 40 T C -2.298 172.428 174.700 0.042 0.000 1.119 40 T CA -1.627 60.484 62.100 0.017 0.000 1.008 40 T CB 1.404 70.292 68.868 0.033 0.000 1.129 40 T HN 0.307 nan 8.240 nan 0.000 0.480 41 P HA -0.192 nan 4.420 nan 0.000 0.218 41 P C 0.448 177.776 177.300 0.047 0.000 1.165 41 P CA 1.457 64.582 63.100 0.042 0.000 0.922 41 P CB -0.042 31.683 31.700 0.041 0.000 0.794 42 R N -0.734 119.796 120.500 0.050 0.000 2.500 42 R HA 0.298 4.611 4.340 -0.045 0.000 0.275 42 R C 0.514 176.853 176.300 0.066 0.000 1.051 42 R CA -0.476 55.656 56.100 0.053 0.000 1.088 42 R CB 0.055 30.385 30.300 0.050 0.000 1.063 42 R HN 0.065 nan 8.270 nan 0.000 0.511 43 Q N -0.169 119.672 119.800 0.068 0.000 2.253 43 Q HA -0.306 4.008 4.340 -0.045 0.000 0.186 43 Q C 0.933 176.995 176.000 0.102 0.000 0.624 43 Q CA 1.297 57.152 55.803 0.087 0.000 1.417 43 Q CB -1.609 27.188 28.738 0.098 0.000 1.543 43 Q HN 1.201 nan 8.270 nan 0.000 0.809 44 G N 0.115 108.968 108.800 0.088 0.000 2.634 44 G HA2 -0.340 3.593 3.960 -0.045 0.000 0.309 44 G HA3 -0.340 3.593 3.960 -0.045 0.000 0.309 44 G C -0.095 174.879 174.900 0.123 0.000 1.265 44 G CA 0.309 45.464 45.100 0.092 0.000 0.998 44 G HN 0.250 nan 8.290 nan 0.000 0.551 45 L N 1.432 122.738 121.223 0.139 0.000 2.281 45 L HA 0.505 4.819 4.340 -0.045 0.000 0.285 45 L C 0.213 177.222 176.870 0.232 0.000 1.074 45 L CA 0.002 54.953 54.840 0.186 0.000 0.817 45 L CB 1.103 43.266 42.059 0.172 0.000 1.168 45 L HN 0.526 nan 8.230 nan 0.000 0.434 46 E N 3.107 123.469 120.200 0.271 0.000 2.220 46 E HA 0.096 4.420 4.350 -0.045 0.000 0.256 46 E C -1.350 175.487 176.600 0.394 0.000 0.881 46 E CA -0.739 55.879 56.400 0.363 0.000 0.766 46 E CB 1.694 31.659 29.700 0.443 0.000 1.187 46 E HN 0.418 nan 8.360 nan 0.000 0.419 47 W N 4.947 126.402 121.300 0.259 0.000 2.223 47 W HA 0.063 4.683 4.660 -0.067 0.000 0.334 47 W C -0.039 176.636 176.519 0.260 0.000 1.334 47 W CA 0.444 57.936 57.345 0.245 0.000 1.246 47 W CB 0.419 30.053 29.460 0.291 0.000 1.184 47 W HN 0.627 nan 8.180 nan 0.000 0.563 48 I N 4.220 124.453 120.570 -0.562 0.000 3.718 48 I HA 0.420 4.563 4.170 -0.045 0.000 0.297 48 I C 1.297 176.753 176.117 -1.102 0.000 1.220 48 I CA 0.494 61.422 61.300 -0.619 0.000 1.381 48 I CB -0.178 37.426 38.000 -0.660 0.000 1.238 48 I HN 0.567 nan 8.210 nan 0.000 0.448 49 G N 0.482 108.266 108.800 -1.693 0.000 2.342 49 G HA2 0.709 4.643 3.960 -0.045 0.000 0.297 49 G HA3 0.709 4.643 3.960 -0.045 0.000 0.297 49 G C -2.121 172.373 174.900 -0.677 0.000 1.313 49 G CA 0.116 44.405 45.100 -1.352 0.000 0.830 49 G HN 0.264 nan 8.290 nan 0.000 0.506 50 A N -1.071 121.589 122.820 -0.268 0.000 2.610 50 A HA 0.907 5.200 4.320 -0.045 0.000 0.291 50 A C -1.677 175.892 177.584 -0.024 0.000 1.086 50 A CA -0.208 51.715 52.037 -0.191 0.000 0.677 50 A CB 1.695 20.346 19.000 -0.582 0.000 1.278 50 A HN 2.135 nan 8.150 nan 0.000 0.414 51 I N -0.371 120.230 120.570 0.053 0.000 2.722 51 I HA 0.521 4.665 4.170 -0.045 0.000 0.292 51 I C -2.150 174.051 176.117 0.139 0.000 1.267 51 I CA -0.488 60.878 61.300 0.110 0.000 1.036 51 I CB 1.811 39.878 38.000 0.111 0.000 1.281 51 I HN 0.762 nan 8.210 nan 0.000 0.423 52 Y N 10.007 130.299 120.300 -0.013 0.000 2.518 52 Y HA 0.553 5.075 4.550 -0.046 0.000 0.344 52 Y C -1.955 173.871 175.900 -0.124 0.000 0.982 52 Y CA -2.590 55.470 58.100 -0.066 0.000 1.234 52 Y CB 0.942 39.369 38.460 -0.056 0.000 1.114 52 Y HN 0.375 nan 8.280 nan 0.000 0.515 53 P HA 0.005 nan 4.420 nan 0.000 0.259 53 P C 1.032 177.933 177.300 -0.665 0.000 1.307 53 P CA 0.884 63.602 63.100 -0.637 0.000 0.768 53 P CB -0.038 30.903 31.700 -1.264 0.000 1.199 54 G N 0.834 109.008 108.800 -1.044 0.000 2.712 54 G HA2 -0.124 3.809 3.960 -0.045 0.000 0.212 54 G HA3 -0.124 3.809 3.960 -0.045 0.000 0.212 54 G C 1.042 175.804 174.900 -0.231 0.000 1.142 54 G CA 0.311 44.981 45.100 -0.716 0.000 0.789 54 G HN 0.516 nan 8.290 nan 0.000 0.535 55 N N -3.434 115.177 118.700 -0.148 0.000 1.944 55 N HA 0.122 4.835 4.740 -0.045 0.000 0.255 55 N C 1.153 176.665 175.510 0.004 0.000 1.272 55 N CA 0.328 53.370 53.050 -0.013 0.000 0.783 55 N CB 0.353 38.879 38.487 0.065 0.000 1.379 55 N HN 0.407 nan 8.380 nan 0.000 0.517 56 G N 1.210 110.011 108.800 0.001 0.000 2.131 56 G HA2 -0.174 3.759 3.960 -0.045 0.000 0.201 56 G HA3 -0.174 3.759 3.960 -0.045 0.000 0.201 56 G C -1.067 173.882 174.900 0.080 0.000 1.000 56 G CA -0.020 45.103 45.100 0.039 0.000 0.680 56 G HN 0.384 nan 8.290 nan 0.000 0.514 57 D N 1.017 121.485 120.400 0.113 0.000 2.389 57 D HA 0.555 5.169 4.640 -0.045 0.000 0.247 57 D C 1.218 177.600 176.300 0.137 0.000 1.128 57 D CA 1.198 55.269 54.000 0.119 0.000 0.884 57 D CB 1.139 42.010 40.800 0.119 0.000 1.194 57 D HN 0.435 nan 8.370 nan 0.000 0.441 58 T N -1.442 113.200 114.554 0.146 0.000 2.804 58 T HA 0.842 5.166 4.350 -0.045 0.000 0.272 58 T C -0.735 174.103 174.700 0.230 0.000 0.986 58 T CA -0.688 61.537 62.100 0.209 0.000 0.999 58 T CB 1.256 70.345 68.868 0.369 0.000 1.307 58 T HN 0.399 nan 8.240 nan 0.000 0.586 59 S N -0.710 115.191 115.700 0.335 0.000 2.604 59 S HA 0.454 4.897 4.470 -0.045 0.000 0.296 59 S C -1.939 172.926 174.600 0.442 0.000 1.097 59 S CA -1.066 57.380 58.200 0.410 0.000 0.883 59 S CB -0.185 63.229 63.200 0.357 0.000 1.081 59 S HN 0.822 nan 8.310 nan 0.000 0.448 60 Y N 1.699 122.094 120.300 0.157 0.000 2.391 60 Y HA 0.486 4.999 4.550 -0.061 0.000 0.341 60 Y C 0.449 176.467 175.900 0.198 0.000 0.965 60 Y CA -0.966 57.173 58.100 0.065 0.000 1.067 60 Y CB 1.633 40.118 38.460 0.042 0.000 1.199 60 Y HN 0.798 nan 8.280 nan 0.000 0.450 61 N N 3.186 122.044 118.700 0.262 0.000 2.468 61 N HA -0.067 4.646 4.740 -0.045 0.000 0.265 61 N C 0.905 176.596 175.510 0.302 0.000 1.199 61 N CA 0.396 53.693 53.050 0.412 0.000 0.928 61 N CB 1.168 39.944 38.487 0.482 0.000 1.059 61 N HN 0.831 nan 8.380 nan 0.000 0.467 62 Q N 3.238 123.180 119.800 0.235 0.000 2.133 62 Q HA -0.235 4.078 4.340 -0.045 0.000 0.208 62 Q C 1.312 177.344 176.000 0.053 0.000 0.991 62 Q CA 1.606 57.492 55.803 0.138 0.000 0.867 62 Q CB -0.101 28.700 28.738 0.105 0.000 0.911 62 Q HN 0.673 nan 8.270 nan 0.000 0.417 63 K N -0.641 119.734 120.400 -0.041 0.000 2.280 63 K HA -0.119 4.174 4.320 -0.045 0.000 0.202 63 K C 0.532 176.855 176.600 -0.462 0.000 1.047 63 K CA 0.793 56.894 56.287 -0.311 0.000 0.942 63 K CB 0.059 32.245 32.500 -0.524 0.000 0.739 63 K HN 0.063 nan 8.250 nan 0.000 0.457 64 F N 0.855 120.854 119.950 0.081 0.000 2.750 64 F HA 0.283 4.859 4.527 0.082 0.000 0.297 64 F C 0.039 175.882 175.800 0.072 0.000 1.138 64 F CA -0.600 57.434 58.000 0.056 0.000 1.346 64 F CB 0.398 39.407 39.000 0.014 0.000 0.965 64 F HN -0.276 nan 8.300 nan 0.000 0.514 65 K N 0.053 120.557 120.400 0.173 0.000 2.326 65 K HA 0.465 4.758 4.320 -0.045 0.000 0.275 65 K C 1.237 177.898 176.600 0.103 0.000 1.018 65 K CA 0.908 57.283 56.287 0.148 0.000 0.962 65 K CB 0.584 33.141 32.500 0.094 0.000 0.953 65 K HN 0.345 nan 8.250 nan 0.000 0.475 66 G N 2.930 111.783 108.800 0.088 0.000 2.155 66 G HA2 -0.347 3.586 3.960 -0.045 0.000 0.257 66 G HA3 -0.347 3.586 3.960 -0.045 0.000 0.257 66 G C 0.359 175.296 174.900 0.061 0.000 0.983 66 G CA 1.238 46.371 45.100 0.056 0.000 0.676 66 G HN 0.697 nan 8.290 nan 0.000 0.528 67 K N -2.170 118.285 120.400 0.091 0.000 2.608 67 K HA 0.677 4.970 4.320 -0.045 0.000 0.209 67 K C 0.482 177.091 176.600 0.015 0.000 1.369 67 K CA 0.683 57.008 56.287 0.062 0.000 1.029 67 K CB 0.701 33.257 32.500 0.093 0.000 1.139 67 K HN 1.245 nan 8.250 nan 0.000 0.623 68 A N 1.697 124.540 122.820 0.039 0.000 2.815 68 A HA 0.377 4.670 4.320 -0.045 0.000 0.318 68 A C -0.548 176.978 177.584 -0.097 0.000 1.186 68 A CA -0.406 51.561 52.037 -0.118 0.000 0.754 68 A CB 0.676 19.549 19.000 -0.211 0.000 1.151 68 A HN 0.267 nan 8.150 nan 0.000 0.452 69 T N 0.881 115.400 114.554 -0.058 0.000 2.907 69 T HA 0.658 4.982 4.350 -0.045 0.000 0.284 69 T C -0.377 174.216 174.700 -0.178 0.000 1.004 69 T CA -0.458 61.673 62.100 0.051 0.000 1.063 69 T CB 0.379 69.303 68.868 0.094 0.000 0.992 69 T HN 0.434 nan 8.240 nan 0.000 0.483 70 L N 4.788 125.948 121.223 -0.105 0.000 2.408 70 L HA 0.354 4.667 4.340 -0.045 0.000 0.257 70 L C 0.802 177.682 176.870 0.017 0.000 1.053 70 L CA -0.993 53.746 54.840 -0.168 0.000 0.922 70 L CB 0.790 42.699 42.059 -0.250 0.000 1.261 70 L HN 0.873 nan 8.230 nan 0.000 0.458 71 T N -0.961 113.615 114.554 0.037 0.000 2.882 71 T HA 0.656 4.979 4.350 -0.045 0.000 0.287 71 T C -0.022 174.815 174.700 0.229 0.000 1.014 71 T CA -0.656 61.501 62.100 0.095 0.000 1.049 71 T CB 2.508 71.392 68.868 0.027 0.000 1.001 71 T HN 0.104 nan 8.240 nan 0.000 0.525 72 V N 1.504 121.555 119.914 0.229 0.000 2.760 72 V HA 0.375 4.468 4.120 -0.045 0.000 0.309 72 V C -0.398 175.873 176.094 0.294 0.000 1.077 72 V CA -0.894 61.609 62.300 0.337 0.000 0.910 72 V CB 2.151 34.133 31.823 0.266 0.000 1.008 72 V HN 1.007 nan 8.190 nan 0.000 0.424 73 D N 1.814 122.454 120.400 0.399 0.000 2.414 73 D HA 0.397 5.010 4.640 -0.045 0.000 0.251 73 D C 0.191 176.608 176.300 0.196 0.000 1.252 73 D CA -0.305 53.859 54.000 0.274 0.000 0.999 73 D CB 0.616 41.635 40.800 0.365 0.000 1.093 73 D HN 0.679 nan 8.370 nan 0.000 0.515 74 K N -1.103 119.374 120.400 0.129 0.000 2.188 74 K HA 0.173 4.467 4.320 -0.045 0.000 0.246 74 K C 0.367 177.034 176.600 0.112 0.000 1.026 74 K CA -0.230 56.118 56.287 0.102 0.000 0.871 74 K CB 0.035 32.573 32.500 0.064 0.000 1.042 74 K HN 0.005 nan 8.250 nan 0.000 0.509 75 S N 0.514 116.270 115.700 0.093 0.000 3.269 75 S HA -0.062 4.381 4.470 -0.045 0.000 0.252 75 S C 0.353 174.977 174.600 0.039 0.000 1.087 75 S CA 0.535 58.786 58.200 0.086 0.000 1.242 75 S CB -1.491 61.754 63.200 0.075 0.000 1.044 75 S HN 0.624 nan 8.310 nan 0.000 0.482 76 S N 0.099 115.816 115.700 0.028 0.000 2.671 76 S HA 0.145 4.588 4.470 -0.045 0.000 0.220 76 S C 0.511 175.037 174.600 -0.123 0.000 0.951 76 S CA -0.325 57.867 58.200 -0.014 0.000 0.932 76 S CB -0.290 62.931 63.200 0.033 0.000 0.777 76 S HN 0.295 nan 8.310 nan 0.000 0.508 77 S N 1.045 116.625 115.700 -0.200 0.000 3.356 77 S HA -0.119 4.324 4.470 -0.045 0.000 0.376 77 S C -0.053 174.020 174.600 -0.878 0.000 0.924 77 S CA 0.969 58.812 58.200 -0.594 0.000 1.316 77 S CB -1.876 61.121 63.200 -0.338 0.000 0.922 77 S HN 0.977 nan 8.310 nan 0.000 0.553 78 T N -0.354 113.673 114.554 -0.877 0.000 2.982 78 T HA 0.683 5.006 4.350 -0.045 0.000 0.321 78 T C -0.659 173.877 174.700 -0.274 0.000 1.229 78 T CA 0.204 61.948 62.100 -0.594 0.000 1.044 78 T CB 1.699 70.309 68.868 -0.430 0.000 1.184 78 T HN 0.898 nan 8.240 nan 0.000 0.477 79 A N 3.020 125.722 122.820 -0.197 0.000 2.330 79 A HA 0.931 5.225 4.320 -0.045 0.000 0.329 79 A C -1.739 175.726 177.584 -0.197 0.000 1.135 79 A CA -0.618 51.476 52.037 0.095 0.000 0.817 79 A CB 0.903 20.139 19.000 0.392 0.000 1.269 79 A HN 0.808 nan 8.150 nan 0.000 0.469 80 Y N -0.716 119.726 120.300 0.236 0.000 2.553 80 Y HA 0.651 5.173 4.550 -0.047 0.000 0.347 80 Y C -0.183 175.490 175.900 -0.378 0.000 1.019 80 Y CA -0.594 57.533 58.100 0.045 0.000 1.032 80 Y CB 2.439 40.890 38.460 -0.015 0.000 1.284 80 Y HN 0.719 nan 8.280 nan 0.000 0.466 81 M N 2.939 122.181 119.600 -0.598 0.000 2.197 81 M HA 0.385 4.839 4.480 -0.045 0.000 0.301 81 M C -1.693 174.289 176.300 -0.530 0.000 0.987 81 M CA -0.457 54.269 55.300 -0.957 0.000 0.921 81 M CB 1.720 33.114 32.600 -2.010 0.000 1.569 81 M HN 0.781 nan 8.290 nan 0.000 0.431 82 Q N 5.264 124.841 119.800 -0.370 0.000 2.307 82 Q HA 0.564 4.877 4.340 -0.045 0.000 0.262 82 Q C -1.921 173.924 176.000 -0.259 0.000 0.961 82 Q CA -0.580 55.069 55.803 -0.258 0.000 0.882 82 Q CB 1.395 30.037 28.738 -0.160 0.000 1.264 82 Q HN 0.807 nan 8.270 nan 0.000 0.446 83 L N 2.747 123.820 121.223 -0.251 0.000 2.317 83 L HA 0.526 4.839 4.340 -0.045 0.000 0.281 83 L C -0.035 176.769 176.870 -0.110 0.000 1.024 83 L CA -0.608 54.113 54.840 -0.199 0.000 0.810 83 L CB 1.767 43.664 42.059 -0.271 0.000 1.240 83 L HN 0.694 nan 8.230 nan 0.000 0.427 84 S N 0.139 115.803 115.700 -0.059 0.000 2.689 84 S HA 0.429 4.872 4.470 -0.045 0.000 0.306 84 S C 0.275 174.872 174.600 -0.004 0.000 1.104 84 S CA -0.428 57.753 58.200 -0.031 0.000 0.973 84 S CB 1.691 64.878 63.200 -0.022 0.000 1.121 84 S HN 0.706 nan 8.310 nan 0.000 0.523 85 S N -0.163 115.538 115.700 0.001 0.000 3.491 85 S HA -0.163 4.281 4.470 -0.045 0.000 0.371 85 S C -0.228 174.388 174.600 0.027 0.000 0.980 85 S CA -0.058 58.151 58.200 0.014 0.000 1.204 85 S CB -2.023 61.188 63.200 0.018 0.000 0.915 85 S HN 0.691 nan 8.310 nan 0.000 0.482 86 L N 2.526 123.764 121.223 0.025 0.000 2.477 86 L HA 0.380 4.693 4.340 -0.045 0.000 0.272 86 L C 1.067 177.968 176.870 0.052 0.000 1.157 86 L CA 1.076 55.941 54.840 0.042 0.000 0.889 86 L CB 0.758 42.838 42.059 0.035 0.000 1.158 86 L HN 0.478 nan 8.230 nan 0.000 0.473 87 T N 0.040 114.633 114.554 0.066 0.000 2.936 87 T HA 0.246 4.569 4.350 -0.045 0.000 0.282 87 T C 1.224 175.973 174.700 0.081 0.000 1.003 87 T CA -0.120 62.019 62.100 0.066 0.000 1.005 87 T CB 1.225 70.129 68.868 0.061 0.000 1.097 87 T HN 0.682 nan 8.240 nan 0.000 0.532 88 S N 0.727 116.473 115.700 0.077 0.000 2.641 88 S HA -0.044 4.399 4.470 -0.045 0.000 0.239 88 S C 1.376 176.029 174.600 0.089 0.000 0.972 88 S CA 0.992 59.243 58.200 0.086 0.000 0.954 88 S CB -0.505 62.743 63.200 0.079 0.000 0.767 88 S HN 0.776 nan 8.310 nan 0.000 0.539 89 E N 1.390 121.645 120.200 0.092 0.000 2.285 89 E HA 0.016 4.339 4.350 -0.045 0.000 0.194 89 E C 1.070 177.751 176.600 0.135 0.000 0.997 89 E CA 0.823 57.284 56.400 0.102 0.000 0.845 89 E CB -0.091 29.667 29.700 0.096 0.000 0.782 89 E HN 0.527 nan 8.360 nan 0.000 0.491 90 D N -0.427 120.063 120.400 0.151 0.000 2.350 90 D HA 0.056 4.670 4.640 -0.045 0.000 0.213 90 D C -0.253 176.177 176.300 0.218 0.000 1.031 90 D CA 0.165 54.294 54.000 0.215 0.000 0.861 90 D CB 0.235 41.154 40.800 0.198 0.000 0.926 90 D HN -0.059 nan 8.370 nan 0.000 0.520 91 S N 0.909 116.694 115.700 0.142 0.000 2.555 91 S HA 0.374 4.818 4.470 -0.045 0.000 0.293 91 S C 0.287 174.914 174.600 0.045 0.000 1.248 91 S CA -0.154 58.111 58.200 0.108 0.000 1.096 91 S CB 0.682 63.937 63.200 0.091 0.000 0.881 91 S HN 0.333 nan 8.310 nan 0.000 0.498 92 A N 3.340 126.152 122.820 -0.013 0.000 2.544 92 A HA 0.615 4.908 4.320 -0.045 0.000 0.291 92 A C -1.190 176.191 177.584 -0.338 0.000 1.055 92 A CA -0.810 51.081 52.037 -0.244 0.000 0.651 92 A CB 0.702 19.390 19.000 -0.520 0.000 1.296 92 A HN 0.516 nan 8.150 nan 0.000 0.431 93 V N 0.553 120.203 119.914 -0.440 0.000 2.439 93 V HA 0.496 4.589 4.120 -0.045 0.000 0.282 93 V C -1.168 174.491 176.094 -0.725 0.000 1.039 93 V CA -0.134 61.871 62.300 -0.492 0.000 0.913 93 V CB 0.708 32.230 31.823 -0.502 0.000 0.983 93 V HN 0.668 nan 8.190 nan 0.000 0.460 94 Y N 3.959 124.045 120.300 -0.357 0.000 2.345 94 Y HA 0.591 5.109 4.550 -0.053 0.000 0.331 94 Y C -0.220 175.505 175.900 -0.291 0.000 0.959 94 Y CA -0.517 57.474 58.100 -0.182 0.000 1.204 94 Y CB 1.241 39.733 38.460 0.053 0.000 1.135 94 Y HN 0.513 nan 8.280 nan 0.000 0.477 95 F N 2.680 122.683 119.950 0.088 0.000 2.385 95 F HA 0.499 4.997 4.527 -0.049 0.000 0.336 95 F C 0.545 176.077 175.800 -0.446 0.000 1.100 95 F CA -0.977 56.977 58.000 -0.076 0.000 1.116 95 F CB 0.785 39.856 39.000 0.118 0.000 1.166 95 F HN 0.453 nan 8.300 nan 0.000 0.511 96 c N 1.305 119.569 118.600 -0.560 0.000 2.366 96 c HA 0.984 5.527 4.570 -0.045 0.000 0.345 96 c C -0.170 173.543 174.090 -0.629 0.000 1.209 96 c CA -0.769 54.975 56.329 -0.974 0.000 2.050 96 c CB 0.281 41.974 42.510 -1.360 0.000 2.359 96 c HN 1.048 nan 8.230 nan 0.000 0.527 97 A N 2.566 125.019 122.820 -0.612 0.000 2.515 97 A HA 0.856 5.149 4.320 -0.045 0.000 0.298 97 A C -0.668 176.785 177.584 -0.218 0.000 1.059 97 A CA -0.706 50.937 52.037 -0.657 0.000 0.698 97 A CB 1.212 19.351 19.000 -1.434 0.000 1.289 97 A HN 1.095 nan 8.150 nan 0.000 0.404 98 R N 0.939 121.338 120.500 -0.169 0.000 2.474 98 R HA 0.670 4.983 4.340 -0.045 0.000 0.295 98 R C -0.888 175.375 176.300 -0.061 0.000 0.980 98 R CA -0.383 55.692 56.100 -0.041 0.000 0.934 98 R CB 1.277 31.521 30.300 -0.093 0.000 1.101 98 R HN 0.884 nan 8.270 nan 0.000 0.469 99 V N 1.636 121.548 119.914 -0.003 0.000 2.513 99 V HA 0.582 4.675 4.120 -0.045 0.000 0.299 99 V C -0.483 175.701 176.094 0.149 0.000 1.035 99 V CA -0.857 61.399 62.300 -0.074 0.000 0.889 99 V CB 1.735 33.457 31.823 -0.169 0.000 0.988 99 V HN 0.482 nan 8.190 nan 0.000 0.440 100 V N 4.809 124.799 119.914 0.127 0.000 2.313 100 V HA 0.223 4.316 4.120 -0.045 0.000 0.278 100 V C 0.588 176.872 176.094 0.317 0.000 1.017 100 V CA -0.394 62.096 62.300 0.316 0.000 0.823 100 V CB 0.521 32.544 31.823 0.332 0.000 1.010 100 V HN 0.936 nan 8.190 nan 0.000 0.443 101 Y N 4.662 125.077 120.300 0.191 0.000 2.651 101 Y HA -0.079 4.443 4.550 -0.047 0.000 0.293 101 Y C 0.071 176.203 175.900 0.387 0.000 1.151 101 Y CA 1.305 59.541 58.100 0.227 0.000 1.362 101 Y CB -0.040 38.446 38.460 0.043 0.000 0.973 101 Y HN 0.589 nan 8.280 nan 0.000 0.561 102 Y N -0.873 119.564 120.300 0.229 0.000 2.274 102 Y HA 0.230 4.753 4.550 -0.045 0.000 0.323 102 Y C 0.470 176.470 175.900 0.168 0.000 1.171 102 Y CA -0.644 57.556 58.100 0.167 0.000 1.163 102 Y CB 1.106 39.671 38.460 0.175 0.000 1.183 102 Y HN -0.163 nan 8.280 nan 0.000 0.424 103 S N 2.279 118.015 115.700 0.060 0.000 2.545 103 S HA -0.002 4.441 4.470 -0.045 0.000 0.232 103 S C 1.197 175.744 174.600 -0.088 0.000 1.070 103 S CA 1.171 59.396 58.200 0.041 0.000 0.923 103 S CB 0.187 63.351 63.200 -0.060 0.000 0.806 103 S HN 0.872 nan 8.310 nan 0.000 0.506 104 N N -0.688 117.828 118.700 -0.307 0.000 2.354 104 N HA 0.193 4.906 4.740 -0.045 0.000 0.253 104 N C 0.517 175.641 175.510 -0.643 0.000 1.096 104 N CA 0.891 53.749 53.050 -0.320 0.000 0.820 104 N CB 0.610 38.963 38.487 -0.223 0.000 1.610 104 N HN 0.204 nan 8.380 nan 0.000 0.501 105 S N -1.421 113.796 115.700 -0.806 0.000 2.708 105 S HA 0.279 4.722 4.470 -0.045 0.000 0.214 105 S C -1.593 172.834 174.600 -0.290 0.000 0.820 105 S CA -0.547 57.245 58.200 -0.681 0.000 1.439 105 S CB -0.443 62.609 63.200 -0.247 0.000 1.275 105 S HN 0.402 nan 8.310 nan 0.000 0.588 106 Y N 0.399 120.385 120.300 -0.523 0.000 2.609 106 Y HA 0.513 5.035 4.550 -0.046 0.000 0.336 106 Y C -1.484 174.295 175.900 -0.203 0.000 1.129 106 Y CA -1.406 56.436 58.100 -0.429 0.000 1.040 106 Y CB 1.051 39.162 38.460 -0.582 0.000 1.310 106 Y HN 0.424 nan 8.280 nan 0.000 0.460 107 W N 3.839 124.659 121.300 -0.799 0.000 2.238 107 W HA 0.502 5.132 4.660 -0.050 0.000 0.321 107 W C -1.349 175.005 176.519 -0.274 0.000 1.293 107 W CA -0.735 56.299 57.345 -0.518 0.000 1.204 107 W CB 0.280 29.437 29.460 -0.506 0.000 1.167 107 W HN 0.516 nan 8.180 nan 0.000 0.553 108 Y N 3.010 123.195 120.300 -0.191 0.000 2.390 108 Y HA 0.368 4.891 4.550 -0.045 0.000 0.324 108 Y C -1.518 174.282 175.900 -0.167 0.000 1.151 108 Y CA -2.224 55.757 58.100 -0.197 0.000 1.053 108 Y CB 0.662 39.083 38.460 -0.065 0.000 1.277 108 Y HN 0.382 nan 8.280 nan 0.000 0.432 109 F N 6.019 125.734 119.950 -0.392 0.000 2.490 109 F HA 0.130 4.628 4.527 -0.049 0.000 0.357 109 F C 1.148 176.519 175.800 -0.716 0.000 1.166 109 F CA 0.189 57.926 58.000 -0.439 0.000 1.116 109 F CB 0.293 39.235 39.000 -0.097 0.000 1.171 109 F HN 0.710 nan 8.300 nan 0.000 0.576 110 D N 2.105 122.182 120.400 -0.540 0.000 2.149 110 D HA -0.027 4.586 4.640 -0.045 0.000 0.206 110 D C 0.052 176.312 176.300 -0.067 0.000 0.967 110 D CA 1.128 54.837 54.000 -0.486 0.000 0.848 110 D CB 0.493 41.109 40.800 -0.307 0.000 0.998 110 D HN 0.156 nan 8.370 nan 0.000 0.474 111 V N -3.230 116.684 119.914 0.000 0.000 3.007 111 V HA 0.734 4.827 4.120 -0.045 0.000 0.311 111 V C -1.486 174.691 176.094 0.137 0.000 1.120 111 V CA -1.030 61.337 62.300 0.113 0.000 0.980 111 V CB 1.863 33.695 31.823 0.015 0.000 1.033 111 V HN 0.012 nan 8.190 nan 0.000 0.429 112 W N 0.743 121.980 121.300 -0.106 0.000 2.864 112 W HA 0.835 5.467 4.660 -0.047 0.000 0.343 112 W C 0.630 177.112 176.519 -0.062 0.000 1.109 112 W CA -0.092 57.180 57.345 -0.122 0.000 1.192 112 W CB 2.199 31.543 29.460 -0.193 0.000 1.426 112 W HN 1.067 nan 8.180 nan 0.000 0.529 113 G N -0.192 108.697 108.800 0.149 0.000 2.616 113 G HA2 0.294 4.227 3.960 -0.045 0.000 0.268 113 G HA3 0.294 4.227 3.960 -0.045 0.000 0.268 113 G C 0.587 175.643 174.900 0.260 0.000 1.213 113 G CA 0.014 45.182 45.100 0.113 0.000 0.926 113 G HN 0.495 nan 8.290 nan 0.000 0.523 114 T N -0.958 113.700 114.554 0.173 0.000 3.023 114 T HA 0.333 4.656 4.350 -0.045 0.000 0.266 114 T C 1.119 175.949 174.700 0.217 0.000 1.093 114 T CA 1.687 63.903 62.100 0.193 0.000 1.129 114 T CB -0.917 68.008 68.868 0.094 0.000 0.899 114 T HN 2.181 nan 8.240 nan 0.000 0.491 115 G N 0.620 109.468 108.800 0.080 0.000 3.190 115 G HA2 -0.113 3.821 3.960 -0.045 0.000 0.686 115 G HA3 -0.113 3.821 3.960 -0.045 0.000 0.686 115 G C -0.457 174.330 174.900 -0.188 0.000 1.033 115 G CA -0.397 44.516 45.100 -0.311 0.000 0.797 115 G HN 0.372 nan 8.290 nan 0.000 0.567 116 T N 3.024 117.499 114.554 -0.132 0.000 2.753 116 T HA 0.575 4.898 4.350 -0.045 0.000 0.297 116 T C 0.688 175.390 174.700 0.003 0.000 0.981 116 T CA -0.004 62.086 62.100 -0.016 0.000 0.956 116 T CB 1.064 69.978 68.868 0.077 0.000 0.936 116 T HN 0.745 nan 8.240 nan 0.000 0.463 117 T N 3.593 118.125 114.554 -0.037 0.000 2.761 117 T HA 0.357 4.681 4.350 -0.045 0.000 0.296 117 T C 0.263 174.980 174.700 0.029 0.000 0.934 117 T CA -0.463 61.617 62.100 -0.033 0.000 1.091 117 T CB 0.497 69.327 68.868 -0.064 0.000 0.896 117 T HN 0.299 nan 8.240 nan 0.000 0.515 118 V N 4.253 124.220 119.914 0.089 0.000 2.417 118 V HA 0.385 4.478 4.120 -0.045 0.000 0.291 118 V C 0.382 176.521 176.094 0.074 0.000 1.024 118 V CA -0.769 61.596 62.300 0.107 0.000 0.861 118 V CB 1.777 33.725 31.823 0.208 0.000 0.985 118 V HN 0.935 nan 8.190 nan 0.000 0.436 119 T N 4.597 119.178 114.554 0.045 0.000 2.756 119 T HA 0.446 4.769 4.350 -0.045 0.000 0.290 119 T C -0.190 174.565 174.700 0.091 0.000 0.985 119 T CA -0.371 61.761 62.100 0.052 0.000 0.955 119 T CB 1.137 69.994 68.868 -0.018 0.000 0.930 119 T HN 0.539 nan 8.240 nan 0.000 0.451 120 V N 2.401 122.383 119.914 0.113 0.000 2.348 120 V HA 0.868 4.962 4.120 -0.045 0.000 0.270 120 V C 0.056 176.237 176.094 0.145 0.000 1.037 120 V CA -0.793 61.576 62.300 0.115 0.000 0.872 120 V CB 0.058 31.939 31.823 0.098 0.000 1.002 120 V HN 1.008 nan 8.190 nan 0.000 0.464 121 S N 2.837 118.634 115.700 0.160 0.000 2.597 121 S HA 0.715 5.158 4.470 -0.045 0.000 0.274 121 S C 0.070 174.749 174.600 0.132 0.000 1.132 121 S CA -0.185 58.112 58.200 0.161 0.000 0.835 121 S CB 1.442 64.798 63.200 0.260 0.000 1.092 121 S HN 1.515 nan 8.310 nan 0.000 0.457 122 A N 0.180 123.043 122.820 0.072 0.000 2.278 122 A HA 0.713 5.006 4.320 -0.045 0.000 0.212 122 A C 1.071 178.671 177.584 0.027 0.000 1.213 122 A CA 0.379 52.444 52.037 0.048 0.000 0.840 122 A CB -0.938 18.074 19.000 0.021 0.000 0.866 122 A HN 1.585 nan 8.150 nan 0.000 0.489 123 A N 0.314 123.136 122.820 0.002 0.000 2.425 123 A HA 0.520 4.813 4.320 -0.045 0.000 0.249 123 A C 0.613 178.205 177.584 0.014 0.000 1.084 123 A CA -0.147 51.813 52.037 -0.129 0.000 0.781 123 A CB 0.049 18.711 19.000 -0.562 0.000 1.019 123 A HN 0.310 nan 8.150 nan 0.000 0.490 124 S N 1.162 116.857 115.700 -0.008 0.000 2.549 124 S HA 0.190 4.633 4.470 -0.045 0.000 0.283 124 S C 0.768 175.475 174.600 0.178 0.000 1.320 124 S CA -0.059 58.186 58.200 0.075 0.000 1.058 124 S CB 0.431 63.653 63.200 0.036 0.000 0.882 124 S HN 0.798 nan 8.310 nan 0.000 0.498 125 T N 3.409 118.093 114.554 0.217 0.000 2.933 125 T HA 0.091 4.414 4.350 -0.045 0.000 0.306 125 T C 0.017 174.866 174.700 0.248 0.000 1.045 125 T CA 0.639 62.909 62.100 0.282 0.000 1.143 125 T CB -0.031 68.959 68.868 0.203 0.000 1.003 125 T HN 0.479 nan 8.240 nan 0.000 0.540 126 K N 1.936 122.526 120.400 0.316 0.000 2.525 126 K HA 0.539 4.832 4.320 -0.045 0.000 0.254 126 K C -0.187 176.483 176.600 0.118 0.000 0.934 126 K CA -0.747 55.658 56.287 0.196 0.000 0.802 126 K CB 1.582 34.172 32.500 0.151 0.000 1.295 126 K HN 0.726 nan 8.250 nan 0.000 0.433 127 G N 3.586 112.429 108.800 0.071 0.000 2.420 127 G HA2 0.412 4.345 3.960 -0.045 0.000 0.284 127 G HA3 0.412 4.345 3.960 -0.045 0.000 0.284 127 G C -2.486 172.380 174.900 -0.056 0.000 1.177 127 G CA -1.082 44.008 45.100 -0.017 0.000 0.841 127 G HN 0.364 nan 8.290 nan 0.000 0.527 128 P HA 0.253 nan 4.420 nan 0.000 0.276 128 P C -0.286 176.946 177.300 -0.113 0.000 1.244 128 P CA -0.386 62.679 63.100 -0.058 0.000 0.801 128 P CB 1.383 32.989 31.700 -0.156 0.000 1.006 129 S N 0.106 115.717 115.700 -0.147 0.000 2.554 129 S HA 0.396 4.839 4.470 -0.045 0.000 0.278 129 S C -0.098 174.160 174.600 -0.570 0.000 1.242 129 S CA -0.596 57.370 58.200 -0.390 0.000 1.051 129 S CB 0.724 63.655 63.200 -0.448 0.000 0.986 129 S HN 0.205 nan 8.310 nan 0.000 0.502 130 V N 3.876 123.393 119.914 -0.661 0.000 2.378 130 V HA 0.483 4.576 4.120 -0.045 0.000 0.288 130 V C -0.989 174.766 176.094 -0.564 0.000 1.016 130 V CA -0.527 61.484 62.300 -0.483 0.000 0.840 130 V CB 0.190 31.855 31.823 -0.264 0.000 0.994 130 V HN 0.766 nan 8.190 nan 0.000 0.431 131 F N 5.960 125.928 119.950 0.030 0.000 2.480 131 F HA 0.613 5.114 4.527 -0.045 0.000 0.329 131 F C -2.094 173.742 175.800 0.059 0.000 1.091 131 F CA -2.764 55.260 58.000 0.040 0.000 0.972 131 F CB 2.200 41.226 39.000 0.043 0.000 1.150 131 F HN 0.289 nan 8.300 nan 0.000 0.467 132 P HA 0.177 nan 4.420 nan 0.000 0.276 132 P C -0.953 176.460 177.300 0.188 0.000 1.230 132 P CA -0.127 63.093 63.100 0.199 0.000 0.776 132 P CB 1.152 32.952 31.700 0.165 0.000 0.888 133 L N 2.474 123.812 121.223 0.192 0.000 2.287 133 L HA 0.471 4.785 4.340 -0.045 0.000 0.280 133 L C 0.768 177.711 176.870 0.121 0.000 1.055 133 L CA -0.813 54.117 54.840 0.149 0.000 0.863 133 L CB 0.780 42.936 42.059 0.162 0.000 1.245 133 L HN 0.353 nan 8.230 nan 0.000 0.432 134 A N 5.974 128.850 122.820 0.094 0.000 2.362 134 A HA 0.631 4.925 4.320 -0.045 0.000 0.276 134 A C -2.201 175.412 177.584 0.048 0.000 1.153 134 A CA -1.179 50.905 52.037 0.078 0.000 0.813 134 A CB -0.098 18.945 19.000 0.072 0.000 1.081 134 A HN 0.379 nan 8.150 nan 0.000 0.507 135 P HA 0.325 nan 4.420 nan 0.000 0.275 135 P C -0.012 177.300 177.300 0.019 0.000 1.228 135 P CA 0.067 63.172 63.100 0.009 0.000 0.786 135 P CB 1.497 33.187 31.700 -0.016 0.000 0.927 136 S N 0.477 116.183 115.700 0.011 0.000 4.078 136 S HA 0.248 4.692 4.470 -0.045 0.000 0.290 136 S C 1.313 175.917 174.600 0.008 0.000 1.069 136 S CA -0.204 58.005 58.200 0.014 0.000 1.246 136 S CB -0.227 62.983 63.200 0.017 0.000 1.659 136 S HN 0.201 nan 8.310 nan 0.000 0.624 137 S N 1.336 117.041 115.700 0.008 0.000 2.357 137 S HA 0.081 4.524 4.470 -0.045 0.000 0.221 137 S C 1.613 176.214 174.600 0.003 0.000 1.031 137 S CA 1.394 59.597 58.200 0.005 0.000 0.982 137 S CB -0.609 62.594 63.200 0.006 0.000 0.853 137 S HN 0.597 nan 8.310 nan 0.000 0.458 138 K N 1.511 121.913 120.400 0.004 0.000 2.360 138 K HA 0.107 4.400 4.320 -0.045 0.000 0.201 138 K C 1.767 178.367 176.600 0.001 0.000 1.046 138 K CA 0.837 57.126 56.287 0.003 0.000 0.940 138 K CB -0.084 32.419 32.500 0.005 0.000 0.748 138 K HN 0.126 nan 8.250 nan 0.000 0.465 139 S N -0.433 115.267 115.700 -0.001 0.000 2.548 139 S HA 0.066 4.509 4.470 -0.045 0.000 0.215 139 S C 0.209 174.799 174.600 -0.015 0.000 0.976 139 S CA 0.055 58.249 58.200 -0.009 0.000 0.908 139 S CB 0.509 63.700 63.200 -0.015 0.000 0.781 139 S HN 0.165 nan 8.310 nan 0.000 0.519 140 T N 3.223 117.771 114.554 -0.010 0.000 2.799 140 T HA 0.517 4.841 4.350 -0.045 0.000 0.286 140 T C -0.322 174.373 174.700 -0.008 0.000 0.973 140 T CA -0.473 61.620 62.100 -0.011 0.000 1.035 140 T CB 1.231 70.095 68.868 -0.006 0.000 0.932 140 T HN 0.204 nan 8.240 nan 0.000 0.469 141 S N 1.207 116.901 115.700 -0.010 0.000 2.689 141 S HA 0.590 5.034 4.470 -0.045 0.000 0.274 141 S C 0.529 175.124 174.600 -0.008 0.000 1.176 141 S CA -0.463 57.733 58.200 -0.007 0.000 1.014 141 S CB 1.082 64.279 63.200 -0.005 0.000 1.071 141 S HN 1.361 nan 8.310 nan 0.000 0.478 142 G N 1.545 110.342 108.800 -0.005 0.000 2.295 142 G HA2 0.213 4.146 3.960 -0.045 0.000 0.287 142 G HA3 0.213 4.146 3.960 -0.045 0.000 0.287 142 G C 1.246 176.141 174.900 -0.007 0.000 1.055 142 G CA 0.542 45.638 45.100 -0.005 0.000 0.922 142 G HN 2.587 nan 8.290 nan 0.000 0.503 143 G N -1.790 107.006 108.800 -0.007 0.000 2.153 143 G HA2 0.132 4.065 3.960 -0.045 0.000 0.252 143 G HA3 0.132 4.065 3.960 -0.045 0.000 0.252 143 G C 0.511 175.403 174.900 -0.014 0.000 0.994 143 G CA 1.338 46.434 45.100 -0.007 0.000 0.698 143 G HN 2.657 nan 8.290 nan 0.000 0.521 144 T N -2.314 112.228 114.554 -0.020 0.000 2.847 144 T HA 0.823 5.146 4.350 -0.045 0.000 0.291 144 T C -0.083 174.591 174.700 -0.043 0.000 0.998 144 T CA 0.335 62.414 62.100 -0.035 0.000 0.967 144 T CB 2.106 70.952 68.868 -0.037 0.000 0.954 144 T HN 1.648 nan 8.240 nan 0.000 0.441 145 A N 2.852 125.635 122.820 -0.062 0.000 2.310 145 A HA 0.878 5.171 4.320 -0.045 0.000 0.299 145 A C 0.491 178.004 177.584 -0.118 0.000 1.147 145 A CA -0.756 51.237 52.037 -0.073 0.000 0.818 145 A CB 0.369 19.329 19.000 -0.067 0.000 1.096 145 A HN 1.408 nan 8.150 nan 0.000 0.495 146 A N 1.436 124.200 122.820 -0.093 0.000 2.306 146 A HA 0.821 5.115 4.320 -0.045 0.000 0.330 146 A C -0.450 177.062 177.584 -0.120 0.000 1.146 146 A CA -0.350 51.620 52.037 -0.111 0.000 0.827 146 A CB 0.387 19.360 19.000 -0.044 0.000 1.178 146 A HN 1.947 nan 8.150 nan 0.000 0.490 147 L N -1.570 119.551 121.223 -0.171 0.000 2.720 147 L HA 1.036 5.350 4.340 -0.045 0.000 0.261 147 L C -0.129 176.685 176.870 -0.093 0.000 1.046 147 L CA 0.044 54.811 54.840 -0.122 0.000 0.886 147 L CB 1.324 43.269 42.059 -0.190 0.000 1.493 147 L HN 1.407 nan 8.230 nan 0.000 0.407 148 G N -1.328 107.549 108.800 0.129 0.000 2.489 148 G HA2 0.579 4.512 3.960 -0.045 0.000 0.305 148 G HA3 0.579 4.512 3.960 -0.045 0.000 0.305 148 G C -2.086 173.123 174.900 0.515 0.000 1.311 148 G CA -0.376 44.953 45.100 0.381 0.000 0.813 148 G HN 0.804 nan 8.290 nan 0.000 0.480 149 c N -0.268 118.617 118.600 0.474 0.000 2.481 149 c HA 0.640 5.183 4.570 -0.045 0.000 0.324 149 c C -0.470 173.740 174.090 0.201 0.000 1.170 149 c CA -0.567 55.906 56.329 0.241 0.000 1.361 149 c CB 0.614 43.128 42.510 0.008 0.000 1.977 149 c HN 0.772 nan 8.230 nan 0.000 0.459 150 L N 5.235 126.571 121.223 0.189 0.000 2.261 150 L HA 0.572 4.885 4.340 -0.045 0.000 0.289 150 L C -0.410 176.543 176.870 0.138 0.000 1.059 150 L CA 0.319 55.280 54.840 0.203 0.000 0.816 150 L CB 0.807 43.029 42.059 0.271 0.000 1.191 150 L HN 0.509 nan 8.230 nan 0.000 0.431 151 V N 5.597 125.586 119.914 0.125 0.000 2.334 151 V HA 0.404 4.497 4.120 -0.045 0.000 0.267 151 V C 0.094 176.315 176.094 0.212 0.000 1.040 151 V CA -0.512 61.833 62.300 0.075 0.000 0.866 151 V CB 0.752 32.576 31.823 0.002 0.000 1.019 151 V HN 0.741 nan 8.190 nan 0.000 0.468 152 K N 3.608 124.109 120.400 0.168 0.000 2.316 152 K HA 0.496 4.789 4.320 -0.045 0.000 0.251 152 K C -0.628 176.095 176.600 0.205 0.000 0.934 152 K CA -0.349 56.074 56.287 0.227 0.000 0.802 152 K CB 1.122 33.805 32.500 0.305 0.000 1.171 152 K HN 0.546 nan 8.250 nan 0.000 0.426 153 D N 3.011 123.508 120.400 0.162 0.000 3.278 153 D HA -0.249 4.364 4.640 -0.045 0.000 0.233 153 D C -1.138 175.240 176.300 0.130 0.000 1.149 153 D CA 1.393 55.448 54.000 0.091 0.000 0.957 153 D CB -1.239 39.611 40.800 0.084 0.000 0.913 153 D HN 0.531 nan 8.370 nan 0.000 0.409 154 Y N -1.057 119.270 120.300 0.046 0.000 2.609 154 Y HA 0.816 5.339 4.550 -0.045 0.000 0.342 154 Y C -1.405 174.626 175.900 0.217 0.000 1.058 154 Y CA -1.775 56.300 58.100 -0.042 0.000 1.055 154 Y CB 1.660 39.917 38.460 -0.338 0.000 1.292 154 Y HN 0.025 nan 8.280 nan 0.000 0.476 155 F N 3.020 123.059 119.950 0.148 0.000 2.654 155 F HA 0.645 5.145 4.527 -0.046 0.000 0.314 155 F C -3.022 173.031 175.800 0.422 0.000 1.116 155 F CA -1.829 56.332 58.000 0.268 0.000 1.017 155 F CB 2.374 41.450 39.000 0.126 0.000 1.285 155 F HN 0.455 nan 8.300 nan 0.000 0.448 156 P HA 0.253 nan 4.420 nan 0.000 0.310 156 P C -0.997 176.297 177.300 -0.010 0.000 1.309 156 P CA -0.303 62.439 63.100 -0.596 0.000 0.769 156 P CB 0.996 32.290 31.700 -0.677 0.000 1.327 157 E N 0.209 120.250 120.200 -0.265 0.000 2.436 157 E HA 0.107 4.430 4.350 -0.045 0.000 0.262 157 E C -1.815 174.737 176.600 -0.080 0.000 1.063 157 E CA -0.742 55.572 56.400 -0.144 0.000 0.944 157 E CB -0.436 29.058 29.700 -0.343 0.000 0.950 157 E HN 0.421 nan 8.360 nan 0.000 0.444 158 P HA 0.235 nan 4.420 nan 0.000 0.288 158 P C -0.871 176.421 177.300 -0.013 0.000 1.300 158 P CA -0.599 62.490 63.100 -0.018 0.000 0.910 158 P CB 1.215 32.881 31.700 -0.058 0.000 1.256 159 V N -3.020 116.846 119.914 -0.079 0.000 3.177 159 V HA 0.941 5.034 4.120 -0.045 0.000 0.319 159 V C -0.348 175.681 176.094 -0.109 0.000 1.125 159 V CA -0.742 61.461 62.300 -0.161 0.000 1.029 159 V CB 1.124 32.709 31.823 -0.398 0.000 1.119 159 V HN 0.758 nan 8.190 nan 0.000 0.452 160 T N -0.882 113.605 114.554 -0.111 0.000 2.879 160 T HA 0.728 5.051 4.350 -0.045 0.000 0.290 160 T C -0.844 173.792 174.700 -0.106 0.000 0.993 160 T CA -0.583 61.466 62.100 -0.085 0.000 0.975 160 T CB 1.173 69.999 68.868 -0.071 0.000 0.981 160 T HN 0.811 nan 8.240 nan 0.000 0.439 161 V N 3.393 123.253 119.914 -0.089 0.000 2.357 161 V HA 0.698 4.792 4.120 -0.045 0.000 0.284 161 V C 0.381 176.410 176.094 -0.107 0.000 1.018 161 V CA -0.725 61.487 62.300 -0.147 0.000 0.841 161 V CB 1.119 32.856 31.823 -0.143 0.000 0.991 161 V HN 1.169 nan 8.190 nan 0.000 0.437 162 S N 3.129 118.733 115.700 -0.160 0.000 2.578 162 S HA 0.762 5.205 4.470 -0.045 0.000 0.301 162 S C -1.369 173.134 174.600 -0.163 0.000 1.091 162 S CA -0.778 57.384 58.200 -0.063 0.000 1.032 162 S CB 1.441 64.623 63.200 -0.030 0.000 1.064 162 S HN 0.537 nan 8.310 nan 0.000 0.508 163 W N 1.390 122.695 121.300 0.007 0.000 2.478 163 W HA 0.495 5.128 4.660 -0.045 0.000 0.318 163 W C 0.567 177.110 176.519 0.040 0.000 1.062 163 W CA -0.135 57.231 57.345 0.035 0.000 1.210 163 W CB 0.799 30.288 29.460 0.049 0.000 1.325 163 W HN 0.894 nan 8.180 nan 0.000 0.496 164 N N 0.863 119.708 118.700 0.243 0.000 2.922 164 N HA -0.273 4.440 4.740 -0.045 0.000 0.231 164 N C -0.000 175.549 175.510 0.065 0.000 0.889 164 N CA 2.140 55.275 53.050 0.142 0.000 1.027 164 N CB -1.287 37.294 38.487 0.156 0.000 1.059 164 N HN 0.379 nan 8.380 nan 0.000 0.613 165 S N -3.110 112.622 115.700 0.053 0.000 3.841 165 S HA 0.241 4.684 4.470 -0.045 0.000 0.295 165 S C 0.826 175.444 174.600 0.030 0.000 1.149 165 S CA 0.941 59.152 58.200 0.018 0.000 0.788 165 S CB -1.502 61.701 63.200 0.004 0.000 0.858 165 S HN 1.563 nan 8.310 nan 0.000 0.624 166 G N 0.301 109.133 108.800 0.054 0.000 2.184 166 G HA2 -0.201 3.732 3.960 -0.045 0.000 0.264 166 G HA3 -0.201 3.732 3.960 -0.045 0.000 0.264 166 G C 0.944 175.877 174.900 0.054 0.000 0.975 166 G CA 0.995 46.126 45.100 0.050 0.000 0.642 166 G HN 1.799 nan 8.290 nan 0.000 0.536 167 A N -1.138 121.721 122.820 0.065 0.000 2.119 167 A HA 0.600 4.893 4.320 -0.045 0.000 0.216 167 A C 1.043 178.670 177.584 0.073 0.000 1.152 167 A CA 1.597 53.667 52.037 0.056 0.000 0.708 167 A CB 0.153 19.181 19.000 0.045 0.000 0.805 167 A HN 1.279 nan 8.150 nan 0.000 0.460 168 L N 0.586 121.878 121.223 0.115 0.000 2.345 168 L HA 0.478 4.791 4.340 -0.045 0.000 0.274 168 L C 0.763 177.685 176.870 0.086 0.000 0.999 168 L CA 0.670 55.575 54.840 0.108 0.000 0.849 168 L CB 1.566 43.730 42.059 0.177 0.000 1.220 168 L HN 0.249 nan 8.230 nan 0.000 0.422 169 T N -1.111 113.459 114.554 0.027 0.000 2.989 169 T HA 0.186 4.509 4.350 -0.045 0.000 0.250 169 T C 0.848 175.513 174.700 -0.058 0.000 0.981 169 T CA 0.150 62.251 62.100 0.001 0.000 0.980 169 T CB -0.067 68.805 68.868 0.005 0.000 1.133 169 T HN 0.410 nan 8.240 nan 0.000 0.489 170 S N 1.063 116.727 115.700 -0.060 0.000 2.537 170 S HA 0.434 4.877 4.470 -0.045 0.000 0.286 170 S C 1.538 176.047 174.600 -0.152 0.000 1.299 170 S CA 0.813 58.959 58.200 -0.090 0.000 1.067 170 S CB -0.318 62.846 63.200 -0.060 0.000 0.864 170 S HN 1.220 nan 8.310 nan 0.000 0.494 171 G N 2.868 111.548 108.800 -0.200 0.000 2.153 171 G HA2 -0.222 3.711 3.960 -0.045 0.000 0.252 171 G HA3 -0.222 3.711 3.960 -0.045 0.000 0.252 171 G C 0.105 174.746 174.900 -0.432 0.000 0.994 171 G CA 0.195 45.126 45.100 -0.283 0.000 0.698 171 G HN 0.793 nan 8.290 nan 0.000 0.521 172 V N 2.283 121.949 119.914 -0.413 0.000 2.530 172 V HA 0.447 4.540 4.120 -0.045 0.000 0.282 172 V C 0.263 176.021 176.094 -0.561 0.000 1.048 172 V CA -0.476 61.594 62.300 -0.383 0.000 0.997 172 V CB 1.241 32.971 31.823 -0.154 0.000 0.987 172 V HN 0.371 nan 8.190 nan 0.000 0.477 173 H N 2.377 121.339 119.070 -0.181 0.000 2.800 173 H HA 0.341 4.870 4.556 -0.045 0.000 0.322 173 H C -0.371 174.755 175.328 -0.338 0.000 0.979 173 H CA -0.468 55.381 56.048 -0.331 0.000 1.277 173 H CB 1.725 31.155 29.762 -0.552 0.000 1.484 173 H HN 0.512 nan 8.280 nan 0.000 0.512 174 T N 5.157 119.642 114.554 -0.115 0.000 2.738 174 T HA 0.230 4.553 4.350 -0.045 0.000 0.298 174 T C 0.508 175.155 174.700 -0.088 0.000 0.962 174 T CA -0.459 61.627 62.100 -0.023 0.000 0.972 174 T CB -0.226 68.673 68.868 0.052 0.000 0.928 174 T HN 0.200 nan 8.240 nan 0.000 0.474 175 F N 4.920 124.946 119.950 0.127 0.000 2.459 175 F HA 0.271 4.771 4.527 -0.045 0.000 0.346 175 F C -1.288 174.565 175.800 0.088 0.000 1.128 175 F CA -2.092 55.966 58.000 0.097 0.000 1.268 175 F CB 0.107 39.161 39.000 0.091 0.000 1.161 175 F HN 0.343 nan 8.300 nan 0.000 0.583 176 P HA 0.057 nan 4.420 nan 0.000 0.265 176 P C -0.667 176.750 177.300 0.194 0.000 1.193 176 P CA -0.258 62.946 63.100 0.174 0.000 0.765 176 P CB 0.358 32.139 31.700 0.136 0.000 0.823 177 A N 3.282 126.198 122.820 0.161 0.000 2.507 177 A HA 0.306 4.599 4.320 -0.045 0.000 0.235 177 A C 0.008 177.723 177.584 0.218 0.000 1.070 177 A CA 0.030 52.187 52.037 0.199 0.000 0.768 177 A CB -0.004 19.069 19.000 0.121 0.000 1.011 177 A HN 0.398 nan 8.150 nan 0.000 0.502 178 V N 2.618 122.686 119.914 0.257 0.000 2.588 178 V HA 0.303 4.397 4.120 -0.045 0.000 0.304 178 V C -0.280 175.926 176.094 0.186 0.000 1.042 178 V CA -0.637 61.786 62.300 0.205 0.000 0.877 178 V CB 1.525 33.412 31.823 0.107 0.000 0.996 178 V HN 0.844 nan 8.190 nan 0.000 0.425 179 L N 4.720 125.998 121.223 0.092 0.000 2.410 179 L HA 0.305 4.619 4.340 -0.045 0.000 0.273 179 L C 0.338 177.134 176.870 -0.123 0.000 1.144 179 L CA 0.908 55.624 54.840 -0.207 0.000 0.863 179 L CB 0.679 42.606 42.059 -0.221 0.000 1.140 179 L HN 0.723 nan 8.230 nan 0.000 0.463 180 Q N 2.113 121.817 119.800 -0.160 0.000 2.180 180 Q HA 0.302 4.615 4.340 -0.045 0.000 0.241 180 Q C 1.298 177.238 176.000 -0.099 0.000 0.970 180 Q CA -0.351 55.396 55.803 -0.094 0.000 0.919 180 Q CB 1.398 30.092 28.738 -0.073 0.000 1.222 180 Q HN 0.776 nan 8.270 nan 0.000 0.482 181 S N 0.376 116.036 115.700 -0.067 0.000 2.389 181 S HA -0.243 4.200 4.470 -0.045 0.000 0.231 181 S C 1.834 176.387 174.600 -0.079 0.000 1.052 181 S CA 1.961 60.124 58.200 -0.062 0.000 1.053 181 S CB -0.421 62.752 63.200 -0.044 0.000 0.886 181 S HN 0.785 nan 8.310 nan 0.000 0.456 182 S N 0.443 116.092 115.700 -0.084 0.000 2.442 182 S HA 0.127 4.571 4.470 -0.045 0.000 0.236 182 S C 1.690 176.207 174.600 -0.139 0.000 1.007 182 S CA 1.103 59.247 58.200 -0.093 0.000 0.965 182 S CB -0.641 62.514 63.200 -0.074 0.000 0.773 182 S HN 0.995 nan 8.310 nan 0.000 0.504 183 G N 0.247 108.943 108.800 -0.173 0.000 2.175 183 G HA2 -0.197 3.737 3.960 -0.045 0.000 0.244 183 G HA3 -0.197 3.737 3.960 -0.045 0.000 0.244 183 G C -0.148 174.580 174.900 -0.287 0.000 0.982 183 G CA 0.175 45.130 45.100 -0.240 0.000 0.641 183 G HN 0.530 nan 8.290 nan 0.000 0.527 184 L N -0.153 120.932 121.223 -0.231 0.000 2.331 184 L HA 0.700 5.014 4.340 -0.045 0.000 0.275 184 L C 0.482 177.170 176.870 -0.304 0.000 1.022 184 L CA -1.530 53.205 54.840 -0.175 0.000 0.812 184 L CB 1.150 43.158 42.059 -0.085 0.000 1.257 184 L HN 0.107 nan 8.230 nan 0.000 0.435 185 Y N 0.264 120.387 120.300 -0.296 0.000 2.326 185 Y HA 0.442 4.964 4.550 -0.046 0.000 0.324 185 Y C 0.558 176.220 175.900 -0.396 0.000 1.291 185 Y CA 0.208 58.022 58.100 -0.478 0.000 1.348 185 Y CB 1.828 39.739 38.460 -0.915 0.000 1.294 185 Y HN 0.452 nan 8.280 nan 0.000 0.525 186 S N 1.649 117.398 115.700 0.081 0.000 2.541 186 S HA 0.759 5.202 4.470 -0.045 0.000 0.271 186 S C -1.887 172.880 174.600 0.279 0.000 1.133 186 S CA -0.668 57.658 58.200 0.210 0.000 0.876 186 S CB 0.737 64.019 63.200 0.136 0.000 1.105 186 S HN 0.538 nan 8.310 nan 0.000 0.470 187 L N 0.680 122.092 121.223 0.315 0.000 2.491 187 L HA 0.931 5.244 4.340 -0.045 0.000 0.254 187 L C -0.847 176.170 176.870 0.246 0.000 1.048 187 L CA -0.525 54.477 54.840 0.270 0.000 0.855 187 L CB 1.469 43.703 42.059 0.291 0.000 1.466 187 L HN 0.410 nan 8.230 nan 0.000 0.409 188 S N 0.103 115.980 115.700 0.295 0.000 2.500 188 S HA 0.746 5.189 4.470 -0.045 0.000 0.301 188 S C -0.851 174.026 174.600 0.462 0.000 1.092 188 S CA -0.573 57.826 58.200 0.332 0.000 1.030 188 S CB 1.580 64.943 63.200 0.272 0.000 1.031 188 S HN 0.824 nan 8.310 nan 0.000 0.483 189 S N 2.493 118.419 115.700 0.377 0.000 2.474 189 S HA 0.671 5.115 4.470 -0.045 0.000 0.321 189 S C -0.290 174.604 174.600 0.489 0.000 1.080 189 S CA -0.624 57.816 58.200 0.399 0.000 1.106 189 S CB 0.067 63.496 63.200 0.382 0.000 0.984 189 S HN 0.688 nan 8.310 nan 0.000 0.464 190 V N 3.069 123.172 119.914 0.315 0.000 3.096 190 V HA 1.008 5.101 4.120 -0.045 0.000 0.319 190 V C -0.507 175.486 176.094 -0.167 0.000 1.103 190 V CA -0.611 61.771 62.300 0.136 0.000 1.016 190 V CB 1.596 33.541 31.823 0.203 0.000 1.090 190 V HN 0.702 nan 8.190 nan 0.000 0.449 191 V N 1.516 121.195 119.914 -0.393 0.000 3.048 191 V HA 0.768 4.861 4.120 -0.045 0.000 0.303 191 V C -0.196 175.667 176.094 -0.386 0.000 1.214 191 V CA 0.462 62.466 62.300 -0.493 0.000 0.984 191 V CB 2.737 34.048 31.823 -0.853 0.000 1.054 191 V HN 1.501 nan 8.190 nan 0.000 0.430 192 T N 2.801 117.184 114.554 -0.286 0.000 2.902 192 T HA 0.879 5.203 4.350 -0.045 0.000 0.283 192 T C -0.444 174.107 174.700 -0.247 0.000 1.009 192 T CA -0.227 61.738 62.100 -0.225 0.000 1.051 192 T CB 1.526 70.323 68.868 -0.119 0.000 0.999 192 T HN 1.665 nan 8.240 nan 0.000 0.474 193 V N -1.966 117.814 119.914 -0.224 0.000 3.188 193 V HA 0.748 4.841 4.120 -0.045 0.000 0.305 193 V C -3.298 172.744 176.094 -0.086 0.000 1.232 193 V CA -3.213 58.980 62.300 -0.179 0.000 1.043 193 V CB 1.415 33.044 31.823 -0.324 0.000 1.068 193 V HN 0.667 nan 8.190 nan 0.000 0.439 194 P HA 0.185 nan 4.420 nan 0.000 0.267 194 P C 1.013 178.317 177.300 0.007 0.000 1.209 194 P CA 0.587 63.685 63.100 -0.003 0.000 0.763 194 P CB 0.982 32.694 31.700 0.019 0.000 0.816 195 S N 1.745 117.443 115.700 -0.003 0.000 2.419 195 S HA -0.164 4.280 4.470 -0.045 0.000 0.233 195 S C 1.768 176.384 174.600 0.026 0.000 1.016 195 S CA 1.380 59.583 58.200 0.006 0.000 0.974 195 S CB -1.270 61.929 63.200 -0.002 0.000 0.786 195 S HN 0.493 nan 8.310 nan 0.000 0.492 196 S N 2.111 117.826 115.700 0.024 0.000 2.474 196 S HA -0.088 4.355 4.470 -0.045 0.000 0.235 196 S C 1.947 176.572 174.600 0.043 0.000 0.997 196 S CA 1.020 59.237 58.200 0.028 0.000 0.949 196 S CB -0.799 62.412 63.200 0.019 0.000 0.766 196 S HN 0.810 nan 8.310 nan 0.000 0.517 197 S N 2.154 117.894 115.700 0.066 0.000 2.406 197 S HA 0.139 4.582 4.470 -0.045 0.000 0.224 197 S C 1.857 176.538 174.600 0.135 0.000 1.030 197 S CA 0.409 58.669 58.200 0.099 0.000 0.958 197 S CB -0.927 62.366 63.200 0.155 0.000 0.811 197 S HN 0.504 nan 8.310 nan 0.000 0.489 198 L N 1.387 122.705 121.223 0.159 0.000 2.123 198 L HA -0.158 4.155 4.340 -0.045 0.000 0.217 198 L C 2.835 179.778 176.870 0.121 0.000 1.081 198 L CA 1.616 56.567 54.840 0.185 0.000 0.772 198 L CB -1.166 40.956 42.059 0.106 0.000 0.890 198 L HN 0.601 nan 8.230 nan 0.000 0.437 199 G N -1.503 107.340 108.800 0.072 0.000 2.494 199 G HA2 -0.131 3.802 3.960 -0.045 0.000 0.216 199 G HA3 -0.131 3.802 3.960 -0.045 0.000 0.216 199 G C 1.594 176.509 174.900 0.025 0.000 1.140 199 G CA 0.952 46.079 45.100 0.044 0.000 0.801 199 G HN 0.475 nan 8.290 nan 0.000 0.536 200 T N -3.077 111.487 114.554 0.017 0.000 3.042 200 T HA 0.240 4.563 4.350 -0.045 0.000 0.245 200 T C 1.099 175.770 174.700 -0.049 0.000 1.029 200 T CA 0.013 62.108 62.100 -0.009 0.000 1.120 200 T CB 0.272 69.136 68.868 -0.005 0.000 0.917 200 T HN 0.042 nan 8.240 nan 0.000 0.467 201 Q N 1.857 121.611 119.800 -0.077 0.000 2.257 201 Q HA 0.388 4.701 4.340 -0.045 0.000 0.255 201 Q C -0.898 174.856 176.000 -0.408 0.000 0.920 201 Q CA 0.057 55.712 55.803 -0.247 0.000 0.927 201 Q CB 1.723 30.282 28.738 -0.299 0.000 1.229 201 Q HN 0.244 nan 8.270 nan 0.000 0.433 202 T N 3.510 117.827 114.554 -0.396 0.000 2.856 202 T HA 0.366 4.690 4.350 -0.045 0.000 0.292 202 T C -0.885 173.522 174.700 -0.488 0.000 0.980 202 T CA 0.042 61.967 62.100 -0.292 0.000 1.091 202 T CB 0.073 68.869 68.868 -0.119 0.000 0.936 202 T HN 0.243 nan 8.240 nan 0.000 0.503 203 Y N 2.975 123.344 120.300 0.116 0.000 2.328 203 Y HA 0.585 5.108 4.550 -0.045 0.000 0.333 203 Y C 0.096 176.159 175.900 0.272 0.000 0.958 203 Y CA -0.854 57.373 58.100 0.213 0.000 1.167 203 Y CB 0.965 39.538 38.460 0.188 0.000 1.151 203 Y HN 0.452 nan 8.280 nan 0.000 0.470 204 I N 3.894 124.690 120.570 0.376 0.000 2.465 204 I HA 0.396 4.540 4.170 -0.045 0.000 0.291 204 I C -0.681 175.431 176.117 -0.007 0.000 1.014 204 I CA -0.871 60.527 61.300 0.162 0.000 1.093 204 I CB 1.385 39.419 38.000 0.056 0.000 1.267 204 I HN 0.701 nan 8.210 nan 0.000 0.431 205 c N 4.426 122.769 118.600 -0.428 0.000 2.273 205 c HA 0.555 5.098 4.570 -0.045 0.000 0.328 205 c C -0.365 173.418 174.090 -0.510 0.000 1.275 205 c CA -0.884 54.850 56.329 -0.991 0.000 1.704 205 c CB -0.108 41.403 42.510 -1.665 0.000 2.326 205 c HN 0.673 nan 8.230 nan 0.000 0.517 206 N N 3.310 121.763 118.700 -0.411 0.000 2.414 206 N HA 0.390 5.103 4.740 -0.045 0.000 0.256 206 N C -0.860 174.501 175.510 -0.248 0.000 1.029 206 N CA -0.219 52.683 53.050 -0.247 0.000 0.948 206 N CB 1.895 40.287 38.487 -0.158 0.000 1.102 206 N HN 0.641 nan 8.380 nan 0.000 0.496 207 V N 2.704 122.493 119.914 -0.209 0.000 2.370 207 V HA 0.307 4.400 4.120 -0.045 0.000 0.283 207 V C 0.152 176.164 176.094 -0.137 0.000 1.023 207 V CA -0.819 61.368 62.300 -0.189 0.000 0.857 207 V CB 1.368 33.071 31.823 -0.201 0.000 0.985 207 V HN 0.687 nan 8.190 nan 0.000 0.443 208 N N 2.984 121.611 118.700 -0.121 0.000 2.491 208 N HA 0.288 5.001 4.740 -0.045 0.000 0.274 208 N C -1.049 174.421 175.510 -0.066 0.000 1.023 208 N CA -0.513 52.486 53.050 -0.085 0.000 0.902 208 N CB 0.872 39.310 38.487 -0.082 0.000 1.267 208 N HN 0.876 nan 8.380 nan 0.000 0.503 209 H N 4.603 123.583 119.070 -0.151 0.000 2.643 209 H HA 0.172 4.701 4.556 -0.045 0.000 0.259 209 H C 0.451 175.730 175.328 -0.081 0.000 1.298 209 H CA -0.250 55.708 56.048 -0.151 0.000 1.301 209 H CB 0.753 30.413 29.762 -0.171 0.000 1.422 209 H HN 0.622 nan 8.280 nan 0.000 0.521 210 K N 2.964 123.196 120.400 -0.280 0.000 2.074 210 K HA -0.120 4.173 4.320 -0.045 0.000 0.209 210 K C -0.916 175.525 176.600 -0.265 0.000 1.048 210 K CA 1.542 57.698 56.287 -0.218 0.000 0.926 210 K CB -0.562 31.840 32.500 -0.163 0.000 0.713 210 K HN 0.474 nan 8.250 nan 0.000 0.444 211 P HA -0.201 nan 4.420 nan 0.000 0.214 211 P C 1.408 178.639 177.300 -0.115 0.000 1.163 211 P CA 1.906 64.831 63.100 -0.292 0.000 0.889 211 P CB -0.069 31.413 31.700 -0.365 0.000 0.790 212 S N -2.196 113.488 115.700 -0.028 0.000 2.561 212 S HA -0.075 4.368 4.470 -0.045 0.000 0.225 212 S C 1.081 175.729 174.600 0.080 0.000 0.977 212 S CA 0.596 58.897 58.200 0.169 0.000 0.926 212 S CB -1.393 62.032 63.200 0.374 0.000 0.769 212 S HN 0.254 nan 8.310 nan 0.000 0.533 213 N N 0.925 119.633 118.700 0.013 0.000 2.776 213 N HA -0.154 4.560 4.740 -0.045 0.000 0.250 213 N C -0.741 174.775 175.510 0.010 0.000 1.112 213 N CA 0.792 53.840 53.050 -0.004 0.000 0.733 213 N CB -1.452 37.033 38.487 -0.002 0.000 1.097 213 N HN 0.782 nan 8.380 nan 0.000 0.558 214 T N -1.333 113.241 114.554 0.033 0.000 2.786 214 T HA 0.538 4.861 4.350 -0.045 0.000 0.283 214 T C -0.333 174.363 174.700 -0.006 0.000 0.992 214 T CA -0.723 61.389 62.100 0.020 0.000 0.954 214 T CB 2.075 70.966 68.868 0.038 0.000 0.934 214 T HN 0.116 nan 8.240 nan 0.000 0.440 215 K N 2.289 122.672 120.400 -0.028 0.000 2.138 215 K HA 0.726 5.019 4.320 -0.045 0.000 0.263 215 K C -1.020 175.543 176.600 -0.061 0.000 0.965 215 K CA -0.937 55.320 56.287 -0.050 0.000 0.868 215 K CB 2.029 34.499 32.500 -0.050 0.000 1.083 215 K HN 0.512 nan 8.250 nan 0.000 0.443 216 V N 2.165 122.028 119.914 -0.086 0.000 2.760 216 V HA 0.284 4.377 4.120 -0.045 0.000 0.309 216 V C -1.234 174.790 176.094 -0.115 0.000 1.077 216 V CA -1.076 61.166 62.300 -0.097 0.000 0.910 216 V CB 2.141 33.892 31.823 -0.120 0.000 1.008 216 V HN 0.725 nan 8.190 nan 0.000 0.424 217 D N 2.987 123.329 120.400 -0.097 0.000 2.408 217 D HA 0.523 5.136 4.640 -0.045 0.000 0.243 217 D C -0.595 175.653 176.300 -0.087 0.000 1.075 217 D CA -0.573 53.364 54.000 -0.105 0.000 0.832 217 D CB 2.545 43.300 40.800 -0.075 0.000 1.162 217 D HN 0.349 nan 8.370 nan 0.000 0.515 218 K N 1.322 121.658 120.400 -0.106 0.000 2.394 218 K HA 0.214 4.507 4.320 -0.045 0.000 0.260 218 K C -0.445 176.152 176.600 -0.005 0.000 0.967 218 K CA -0.669 55.586 56.287 -0.054 0.000 0.855 218 K CB 1.323 33.787 32.500 -0.061 0.000 1.101 218 K HN 0.073 nan 8.250 nan 0.000 0.433 219 K N 3.489 123.910 120.400 0.035 0.000 2.378 219 K HA 0.144 4.438 4.320 -0.045 0.000 0.288 219 K C -0.802 175.873 176.600 0.126 0.000 1.057 219 K CA -0.333 56.005 56.287 0.084 0.000 0.971 219 K CB 0.488 33.025 32.500 0.062 0.000 0.975 219 K HN 0.318 nan 8.250 nan 0.000 0.475 220 V N 4.915 124.954 119.914 0.207 0.000 2.356 220 V HA 0.043 4.136 4.120 -0.045 0.000 0.258 220 V C 0.022 176.231 176.094 0.191 0.000 1.065 220 V CA -0.327 62.109 62.300 0.226 0.000 0.935 220 V CB 0.542 32.569 31.823 0.339 0.000 1.061 220 V HN 0.724 nan 8.190 nan 0.000 0.484 221 E N 8.273 128.556 120.200 0.138 0.000 2.223 221 E HA 0.309 4.633 4.350 -0.045 0.000 0.282 221 E C -2.145 174.515 176.600 0.100 0.000 1.046 221 E CA -1.706 54.760 56.400 0.110 0.000 0.857 221 E CB 0.860 30.610 29.700 0.084 0.000 1.055 221 E HN 0.450 nan 8.360 nan 0.000 0.409 222 P HA 0.024 nan 4.420 nan 0.000 0.270 222 P C -0.859 176.475 177.300 0.057 0.000 1.223 222 P CA 0.050 63.195 63.100 0.075 0.000 0.785 222 P CB 0.740 32.486 31.700 0.076 0.000 0.923 223 K N 0.220 120.647 120.400 0.045 0.000 2.208 223 K HA 0.416 4.709 4.320 -0.045 0.000 0.247 223 K C -0.115 176.502 176.600 0.028 0.000 0.953 223 K CA -0.697 55.611 56.287 0.036 0.000 0.837 223 K CB 1.463 33.982 32.500 0.032 0.000 1.131 223 K HN 0.419 nan 8.250 nan 0.000 0.431 224 S N 0.227 115.942 115.700 0.024 0.000 2.488 224 S HA 0.204 4.647 4.470 -0.045 0.000 0.310 224 S C -0.071 174.538 174.600 0.016 0.000 1.093 224 S CA -0.820 57.392 58.200 0.020 0.000 1.129 224 S CB -0.312 62.899 63.200 0.019 0.000 0.989 224 S HN 0.591 nan 8.310 nan 0.000 0.479 225 C N 3.491 122.799 119.300 0.014 0.000 2.352 225 C HA 0.400 4.833 4.460 -0.045 0.000 0.321 225 C C 0.446 175.441 174.990 0.009 0.000 1.407 225 C CA -0.540 58.485 59.018 0.011 0.000 1.783 225 C CB -2.601 25.146 27.740 0.010 0.000 2.698 225 C HN 1.098 nan 8.230 nan 0.000 0.555 226 D N 0.000 120.406 120.400 0.010 0.000 6.856 226 D HA 0.000 4.613 4.640 -0.045 0.000 0.175 226 D CA 0.000 54.005 54.000 0.008 0.000 0.868 226 D CB 0.000 40.804 40.800 0.007 0.000 0.688 226 D HN 0.000 nan 8.370 nan 0.000 0.683