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 3dgg_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVKLQQSGPE LVKPGASVKM ScKASGYTFT SYVMHWVKQK PGQGLEWIGY DATA SEQUENCE INPYNDDTNY NEKFKGKATL TSDKSSSTAY MELSSLTSED SAVYYcARED DATA SEQUENCE YYGSRWGYWG QGTTLTVSSA KTTPPSVYPL APXXXXXXXS MVTLGcLVKG DATA SEQUENCE YFPEPVTVTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVP SSTWPSETVT DATA SEQUENCE cNVAHPASST KVDKKIVPR 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 0.000 176.527 176.600 -0.122 0.000 1.382 1 E CA 0.000 56.367 56.400 -0.056 0.000 0.976 1 E CB 0.000 29.691 29.700 -0.015 0.000 0.812 2 V N 2.444 122.183 119.914 -0.292 0.000 2.694 2 V HA 0.109 4.228 4.120 -0.001 0.000 0.306 2 V C 0.202 176.102 176.094 -0.323 0.000 1.054 2 V CA 0.968 62.995 62.300 -0.455 0.000 1.161 2 V CB 0.604 31.663 31.823 -1.273 0.000 0.916 2 V HN 0.542 nan 8.190 nan 0.000 0.490 3 K N 4.921 125.241 120.400 -0.133 0.000 2.525 3 K HA 0.616 4.936 4.320 -0.001 0.000 0.254 3 K C -1.822 174.781 176.600 0.006 0.000 0.934 3 K CA -0.766 55.496 56.287 -0.041 0.000 0.802 3 K CB 1.663 34.150 32.500 -0.022 0.000 1.295 3 K HN 0.577 nan 8.250 nan 0.000 0.433 4 L N 3.838 125.080 121.223 0.031 0.000 2.342 4 L HA 0.364 4.704 4.340 -0.001 0.000 0.276 4 L C -0.861 176.024 176.870 0.026 0.000 0.997 4 L CA -0.924 53.932 54.840 0.025 0.000 0.838 4 L CB 1.728 43.799 42.059 0.021 0.000 1.224 4 L HN 0.591 nan 8.230 nan 0.000 0.416 5 Q N 3.480 123.281 119.800 0.001 0.000 2.400 5 Q HA 0.309 4.649 4.340 -0.001 0.000 0.255 5 Q C -0.845 175.160 176.000 0.009 0.000 1.008 5 Q CA -0.168 55.641 55.803 0.009 0.000 0.841 5 Q CB 1.171 29.905 28.738 -0.006 0.000 1.220 5 Q HN 0.464 nan 8.270 nan 0.000 0.474 6 Q N 1.272 121.093 119.800 0.035 0.000 2.260 6 Q HA 0.428 4.768 4.340 -0.001 0.000 0.238 6 Q C -0.077 175.960 176.000 0.061 0.000 0.948 6 Q CA -0.491 55.348 55.803 0.060 0.000 0.895 6 Q CB 1.124 29.913 28.738 0.084 0.000 1.218 6 Q HN 0.833 nan 8.270 nan 0.000 0.470 7 S N 0.098 115.847 115.700 0.081 0.000 2.589 7 S HA 0.333 4.802 4.470 -0.001 0.000 0.265 7 S C 0.551 175.182 174.600 0.051 0.000 1.342 7 S CA -0.564 57.673 58.200 0.063 0.000 1.005 7 S CB 0.548 63.793 63.200 0.075 0.000 0.909 7 S HN 0.713 nan 8.310 nan 0.000 0.555 8 G N 0.326 109.144 108.800 0.030 0.000 2.611 8 G HA2 0.498 4.458 3.960 -0.001 0.000 0.273 8 G HA3 0.498 4.458 3.960 -0.001 0.000 0.273 8 G C -2.768 172.141 174.900 0.014 0.000 1.305 8 G CA -1.499 43.610 45.100 0.015 0.000 1.010 8 G HN 0.598 nan 8.290 nan 0.000 0.509 9 P HA 0.247 nan 4.420 nan 0.000 0.269 9 P C -0.677 176.620 177.300 -0.004 0.000 1.215 9 P CA 0.048 63.146 63.100 -0.003 0.000 0.780 9 P CB 0.876 32.559 31.700 -0.029 0.000 0.898 10 E N 1.230 121.435 120.200 0.008 0.000 2.256 10 E HA 0.416 4.765 4.350 -0.001 0.000 0.268 10 E C -1.219 175.392 176.600 0.019 0.000 0.877 10 E CA -0.810 55.596 56.400 0.009 0.000 0.757 10 E CB 2.229 31.935 29.700 0.010 0.000 1.183 10 E HN 0.236 nan 8.360 nan 0.000 0.418 11 L N 3.859 125.096 121.223 0.024 0.000 2.319 11 L HA 0.496 4.836 4.340 -0.001 0.000 0.281 11 L C -0.923 175.988 176.870 0.067 0.000 1.005 11 L CA -0.816 54.059 54.840 0.057 0.000 0.828 11 L CB 1.271 43.371 42.059 0.069 0.000 1.227 11 L HN 0.330 nan 8.230 nan 0.000 0.415 12 V N 1.733 121.691 119.914 0.073 0.000 3.001 12 V HA 0.663 4.783 4.120 -0.001 0.000 0.314 12 V C -0.174 175.963 176.094 0.073 0.000 1.099 12 V CA -1.076 61.259 62.300 0.058 0.000 0.989 12 V CB 1.686 33.528 31.823 0.030 0.000 1.040 12 V HN 0.714 nan 8.190 nan 0.000 0.434 13 K N 2.373 122.807 120.400 0.056 0.000 2.154 13 K HA 0.453 4.772 4.320 -0.001 0.000 0.264 13 K C -2.513 174.111 176.600 0.040 0.000 1.008 13 K CA -1.618 54.700 56.287 0.051 0.000 0.937 13 K CB 0.800 33.322 32.500 0.037 0.000 1.002 13 K HN 0.603 nan 8.250 nan 0.000 0.469 14 P HA -0.067 nan 4.420 nan 0.000 0.266 14 P C 0.530 177.841 177.300 0.018 0.000 1.195 14 P CA 0.598 63.716 63.100 0.031 0.000 0.768 14 P CB 0.645 32.362 31.700 0.029 0.000 0.838 15 G N 1.074 109.882 108.800 0.013 0.000 2.213 15 G HA2 -0.167 3.793 3.960 -0.001 0.000 0.236 15 G HA3 -0.167 3.793 3.960 -0.001 0.000 0.236 15 G C 0.440 175.339 174.900 -0.003 0.000 0.991 15 G CA 0.168 45.270 45.100 0.004 0.000 0.629 15 G HN 0.875 nan 8.290 nan 0.000 0.517 16 A N -0.204 122.616 122.820 0.000 0.000 2.280 16 A HA 0.805 5.124 4.320 -0.001 0.000 0.268 16 A C 0.708 178.280 177.584 -0.020 0.000 1.111 16 A CA 1.050 53.082 52.037 -0.008 0.000 0.814 16 A CB 0.850 19.850 19.000 -0.001 0.000 1.093 16 A HN 1.343 nan 8.150 nan 0.000 0.498 17 S N -1.707 113.974 115.700 -0.031 0.000 2.532 17 S HA 0.659 5.129 4.470 -0.001 0.000 0.301 17 S C -0.727 173.840 174.600 -0.055 0.000 1.083 17 S CA -0.045 58.125 58.200 -0.050 0.000 1.025 17 S CB 1.057 64.224 63.200 -0.055 0.000 1.056 17 S HN 1.705 nan 8.310 nan 0.000 0.494 18 V N 1.820 121.687 119.914 -0.078 0.000 2.925 18 V HA 0.724 4.844 4.120 -0.001 0.000 0.311 18 V C -1.017 175.012 176.094 -0.109 0.000 1.104 18 V CA -0.979 61.272 62.300 -0.081 0.000 0.954 18 V CB 1.791 33.567 31.823 -0.077 0.000 1.022 18 V HN 0.842 nan 8.190 nan 0.000 0.427 19 K N 3.835 124.186 120.400 -0.082 0.000 2.507 19 K HA 0.678 4.998 4.320 -0.001 0.000 0.253 19 K C -0.769 175.826 176.600 -0.008 0.000 0.969 19 K CA -0.616 55.628 56.287 -0.073 0.000 0.908 19 K CB 1.464 33.919 32.500 -0.075 0.000 1.127 19 K HN 0.894 nan 8.250 nan 0.000 0.437 20 M N 1.981 121.561 119.600 -0.033 0.000 2.288 20 M HA 0.226 4.705 4.480 -0.001 0.000 0.334 20 M C 0.072 176.499 176.300 0.211 0.000 1.150 20 M CA -0.390 54.952 55.300 0.069 0.000 1.118 20 M CB 1.783 34.412 32.600 0.048 0.000 1.501 20 M HN 0.607 nan 8.290 nan 0.000 0.462 21 S N 0.551 116.400 115.700 0.248 0.000 2.566 21 S HA 0.700 5.170 4.470 -0.001 0.000 0.298 21 S C -1.055 173.656 174.600 0.185 0.000 1.083 21 S CA -0.954 57.350 58.200 0.173 0.000 0.978 21 S CB 1.958 65.210 63.200 0.086 0.000 1.073 21 S HN 0.903 nan 8.310 nan 0.000 0.491 22 c N 3.851 122.491 118.600 0.066 0.000 2.547 22 c HA 0.583 5.153 4.570 -0.001 0.000 0.327 22 c C -1.035 172.997 174.090 -0.095 0.000 1.076 22 c CA -0.659 55.661 56.329 -0.015 0.000 1.390 22 c CB -0.278 42.151 42.510 -0.135 0.000 1.918 22 c HN 0.886 nan 8.230 nan 0.000 0.438 23 K N 4.667 125.007 120.400 -0.101 0.000 2.253 23 K HA 0.583 4.903 4.320 -0.001 0.000 0.277 23 K C 0.096 176.623 176.600 -0.123 0.000 1.053 23 K CA 0.103 56.297 56.287 -0.156 0.000 0.892 23 K CB 1.592 34.018 32.500 -0.123 0.000 1.102 23 K HN 0.784 nan 8.250 nan 0.000 0.469 24 A N 2.233 124.947 122.820 -0.178 0.000 2.303 24 A HA 0.603 4.922 4.320 -0.001 0.000 0.317 24 A C -0.007 177.449 177.584 -0.213 0.000 1.149 24 A CA -0.432 51.543 52.037 -0.103 0.000 0.822 24 A CB 0.583 19.594 19.000 0.018 0.000 1.131 24 A HN 0.776 nan 8.150 nan 0.000 0.493 25 S N -0.048 115.571 115.700 -0.136 0.000 2.579 25 S HA 0.717 5.187 4.470 -0.001 0.000 0.272 25 S C 0.373 174.931 174.600 -0.070 0.000 1.141 25 S CA 0.155 58.264 58.200 -0.150 0.000 0.843 25 S CB 1.178 64.318 63.200 -0.100 0.000 1.122 25 S HN 2.617 nan 8.310 nan 0.000 0.468 26 G N 0.108 108.865 108.800 -0.071 0.000 2.157 26 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.248 26 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.248 26 G C -0.296 174.655 174.900 0.084 0.000 0.979 26 G CA 0.950 46.045 45.100 -0.009 0.000 0.650 26 G HN 2.147 nan 8.290 nan 0.000 0.529 27 Y N -2.690 117.555 120.300 -0.092 0.000 2.689 27 Y HA 0.695 5.245 4.550 -0.000 0.000 0.333 27 Y C -0.057 175.876 175.900 0.056 0.000 1.208 27 Y CA -0.935 57.132 58.100 -0.055 0.000 1.055 27 Y CB 0.265 38.602 38.460 -0.205 0.000 1.304 27 Y HN 0.153 nan 8.280 nan 0.000 0.455 28 T N 3.701 118.392 114.554 0.227 0.000 2.750 28 T HA 0.061 4.411 4.350 -0.001 0.000 0.286 28 T C 0.549 175.390 174.700 0.236 0.000 0.911 28 T CA 0.020 62.229 62.100 0.183 0.000 1.130 28 T CB -0.262 68.744 68.868 0.231 0.000 0.873 28 T HN 0.620 nan 8.240 nan 0.000 0.536 29 F N 4.099 123.948 119.950 -0.168 0.000 2.095 29 F HA -0.197 4.329 4.527 -0.001 0.000 0.298 29 F C 2.635 178.518 175.800 0.139 0.000 1.104 29 F CA 2.185 60.085 58.000 -0.167 0.000 1.232 29 F CB -0.810 38.069 39.000 -0.202 0.000 0.987 29 F HN 0.615 nan 8.300 nan 0.000 0.475 30 T N -3.014 111.590 114.554 0.082 0.000 3.007 30 T HA -0.093 4.257 4.350 -0.001 0.000 0.270 30 T C 1.986 176.736 174.700 0.083 0.000 1.107 30 T CA 1.233 63.360 62.100 0.045 0.000 1.118 30 T CB -0.706 68.301 68.868 0.231 0.000 0.889 30 T HN 0.232 nan 8.240 nan 0.000 0.506 31 S N 0.151 115.912 115.700 0.101 0.000 2.489 31 S HA 0.179 4.649 4.470 -0.001 0.000 0.228 31 S C -0.351 174.005 174.600 -0.407 0.000 0.995 31 S CA 0.122 58.275 58.200 -0.079 0.000 0.934 31 S CB -0.254 62.901 63.200 -0.075 0.000 0.771 31 S HN 0.675 nan 8.310 nan 0.000 0.522 32 Y N 0.253 120.497 120.300 -0.093 0.000 2.376 32 Y HA 0.483 5.033 4.550 -0.001 0.000 0.340 32 Y C 0.060 175.847 175.900 -0.188 0.000 0.965 32 Y CA -1.171 56.808 58.100 -0.201 0.000 1.078 32 Y CB 0.837 39.139 38.460 -0.264 0.000 1.193 32 Y HN -0.262 nan 8.280 nan 0.000 0.452 33 V N 4.474 124.353 119.914 -0.057 0.000 2.740 33 V HA 0.049 4.169 4.120 -0.001 0.000 0.303 33 V C 0.009 175.999 176.094 -0.174 0.000 1.054 33 V CA 0.007 62.231 62.300 -0.127 0.000 1.106 33 V CB 0.895 32.584 31.823 -0.223 0.000 0.957 33 V HN 0.716 nan 8.190 nan 0.000 0.486 34 M N 5.196 124.681 119.600 -0.191 0.000 2.311 34 M HA 0.469 4.949 4.480 -0.001 0.000 0.325 34 M C -0.625 175.504 176.300 -0.285 0.000 1.061 34 M CA 0.060 55.223 55.300 -0.228 0.000 0.957 34 M CB 1.132 33.667 32.600 -0.109 0.000 1.646 34 M HN 0.691 nan 8.290 nan 0.000 0.434 35 H N 2.246 121.082 119.070 -0.391 0.000 2.616 35 H HA 0.451 5.006 4.556 -0.000 0.000 0.353 35 H C -1.508 173.630 175.328 -0.317 0.000 1.170 35 H CA -0.240 55.676 56.048 -0.220 0.000 1.212 35 H CB 1.278 30.708 29.762 -0.554 0.000 1.653 35 H HN 0.696 nan 8.280 nan 0.000 0.537 36 W N 0.591 121.950 121.300 0.099 0.000 2.761 36 W HA 0.498 5.158 4.660 -0.000 0.000 0.340 36 W C -0.850 175.783 176.519 0.190 0.000 1.072 36 W CA -0.460 56.943 57.345 0.096 0.000 1.215 36 W CB 1.629 31.099 29.460 0.017 0.000 1.420 36 W HN 0.141 nan 8.180 nan 0.000 0.519 37 V N 2.423 122.634 119.914 0.495 0.000 2.789 37 V HA 0.449 4.569 4.120 -0.001 0.000 0.311 37 V C -0.603 175.703 176.094 0.353 0.000 1.073 37 V CA -1.563 61.019 62.300 0.471 0.000 0.921 37 V CB 2.016 34.217 31.823 0.630 0.000 1.009 37 V HN 0.423 nan 8.190 nan 0.000 0.426 38 K N 3.111 123.617 120.400 0.177 0.000 2.182 38 K HA 0.667 4.986 4.320 -0.001 0.000 0.262 38 K C -0.948 175.678 176.600 0.042 0.000 0.957 38 K CA -0.549 55.693 56.287 -0.076 0.000 0.842 38 K CB 1.617 34.060 32.500 -0.094 0.000 1.099 38 K HN 0.768 nan 8.250 nan 0.000 0.438 39 Q N 4.067 123.828 119.800 -0.065 0.000 2.295 39 Q HA 0.226 4.565 4.340 -0.001 0.000 0.259 39 Q C -1.425 174.561 176.000 -0.024 0.000 0.966 39 Q CA -0.724 55.108 55.803 0.049 0.000 0.763 39 Q CB 1.367 30.220 28.738 0.191 0.000 1.283 39 Q HN 0.478 nan 8.270 nan 0.000 0.445 40 K N 3.718 124.127 120.400 0.016 0.000 2.185 40 K HA 0.341 4.660 4.320 -0.001 0.000 0.271 40 K C -2.397 174.227 176.600 0.040 0.000 1.013 40 K CA -1.792 54.508 56.287 0.023 0.000 0.943 40 K CB 0.444 32.974 32.500 0.051 0.000 0.998 40 K HN 0.428 nan 8.250 nan 0.000 0.468 41 P HA -0.145 nan 4.420 nan 0.000 0.257 41 P C 0.459 177.789 177.300 0.050 0.000 1.153 41 P CA 1.213 64.342 63.100 0.048 0.000 0.762 41 P CB 0.019 31.753 31.700 0.055 0.000 0.743 42 G N 2.017 110.846 108.800 0.048 0.000 2.179 42 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.257 42 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.257 42 G C 0.036 174.961 174.900 0.043 0.000 1.010 42 G CA 0.015 45.140 45.100 0.043 0.000 0.736 42 G HN 0.578 nan 8.290 nan 0.000 0.513 43 Q N -1.277 118.553 119.800 0.050 0.000 2.633 43 Q HA 0.653 4.993 4.340 -0.001 0.000 0.292 43 Q C 0.968 177.005 176.000 0.061 0.000 1.089 43 Q CA -0.652 55.184 55.803 0.054 0.000 0.811 43 Q CB 1.264 30.039 28.738 0.062 0.000 1.472 43 Q HN 0.395 nan 8.270 nan 0.000 0.464 44 G N -0.035 108.806 108.800 0.068 0.000 2.570 44 G HA2 0.423 4.382 3.960 -0.001 0.000 0.276 44 G HA3 0.423 4.382 3.960 -0.001 0.000 0.276 44 G C -0.771 174.196 174.900 0.112 0.000 1.346 44 G CA -0.561 44.584 45.100 0.075 0.000 1.034 44 G HN 0.347 nan 8.290 nan 0.000 0.512 45 L N 0.213 121.513 121.223 0.128 0.000 2.282 45 L HA 0.366 4.706 4.340 -0.001 0.000 0.288 45 L C -0.181 176.833 176.870 0.241 0.000 1.033 45 L CA -0.278 54.680 54.840 0.197 0.000 0.807 45 L CB 1.490 43.670 42.059 0.201 0.000 1.209 45 L HN 0.505 nan 8.230 nan 0.000 0.423 46 E N 2.494 122.870 120.200 0.292 0.000 2.145 46 E HA 0.143 4.493 4.350 -0.001 0.000 0.270 46 E C -1.335 175.533 176.600 0.445 0.000 0.906 46 E CA -0.736 55.884 56.400 0.367 0.000 0.761 46 E CB 1.702 31.644 29.700 0.403 0.000 1.116 46 E HN 0.387 nan 8.360 nan 0.000 0.408 47 W N 4.759 126.244 121.300 0.308 0.000 2.253 47 W HA 0.181 4.841 4.660 -0.000 0.000 0.322 47 W C -0.048 176.673 176.519 0.335 0.000 1.342 47 W CA -0.061 57.487 57.345 0.340 0.000 1.218 47 W CB 0.384 30.047 29.460 0.338 0.000 1.205 47 W HN 0.643 nan 8.180 nan 0.000 0.551 48 I N 4.089 124.463 120.570 -0.326 0.000 2.729 48 I HA 0.358 4.528 4.170 -0.001 0.000 0.256 48 I C 1.388 177.075 176.117 -0.717 0.000 1.115 48 I CA 0.943 61.948 61.300 -0.492 0.000 1.446 48 I CB -0.292 37.446 38.000 -0.437 0.000 1.176 48 I HN 0.589 nan 8.210 nan 0.000 0.446 49 G N -0.399 107.703 108.800 -1.162 0.000 2.341 49 G HA2 0.253 4.213 3.960 -0.001 0.000 0.293 49 G HA3 0.253 4.213 3.960 -0.001 0.000 0.293 49 G C -2.050 172.726 174.900 -0.207 0.000 1.298 49 G CA -0.430 44.046 45.100 -1.040 0.000 0.868 49 G HN 0.104 nan 8.290 nan 0.000 0.540 50 Y N -1.197 118.992 120.300 -0.186 0.000 2.581 50 Y HA 0.879 5.429 4.550 -0.000 0.000 0.345 50 Y C -1.208 174.580 175.900 -0.186 0.000 1.036 50 Y CA -2.015 55.988 58.100 -0.161 0.000 1.042 50 Y CB 1.960 40.224 38.460 -0.326 0.000 1.289 50 Y HN 0.884 nan 8.280 nan 0.000 0.471 51 I N 3.225 123.831 120.570 0.060 0.000 2.466 51 I HA 0.428 4.598 4.170 -0.001 0.000 0.289 51 I C -1.442 174.781 176.117 0.177 0.000 1.026 51 I CA -0.623 60.694 61.300 0.028 0.000 1.078 51 I CB 1.451 39.485 38.000 0.057 0.000 1.249 51 I HN 0.795 nan 8.210 nan 0.000 0.429 52 N N 9.529 128.357 118.700 0.213 0.000 2.469 52 N HA 0.368 5.108 4.740 -0.001 0.000 0.239 52 N C -2.020 173.532 175.510 0.070 0.000 1.053 52 N CA -2.337 50.803 53.050 0.149 0.000 0.937 52 N CB 1.398 40.015 38.487 0.217 0.000 1.163 52 N HN 0.372 nan 8.380 nan 0.000 0.509 53 P HA -0.114 nan 4.420 nan 0.000 0.226 53 P C 1.032 178.347 177.300 0.025 0.000 1.153 53 P CA 0.716 63.777 63.100 -0.065 0.000 0.777 53 P CB 0.058 31.491 31.700 -0.444 0.000 0.794 54 Y N 2.846 123.118 120.300 -0.047 0.000 2.242 54 Y HA -0.153 4.397 4.550 -0.000 0.000 0.291 54 Y C 1.445 177.354 175.900 0.015 0.000 1.137 54 Y CA 2.006 60.101 58.100 -0.008 0.000 1.181 54 Y CB -0.224 38.230 38.460 -0.010 0.000 0.989 54 Y HN 0.033 nan 8.280 nan 0.000 0.527 55 N N -2.603 116.147 118.700 0.084 0.000 2.143 55 N HA 0.051 4.790 4.740 -0.001 0.000 0.222 55 N C -0.532 174.995 175.510 0.029 0.000 1.264 55 N CA 0.665 53.726 53.050 0.018 0.000 0.897 55 N CB -0.079 38.478 38.487 0.116 0.000 1.092 55 N HN 0.167 nan 8.380 nan 0.000 0.516 56 D N -0.171 120.254 120.400 0.042 0.000 2.945 56 D HA -0.207 4.432 4.640 -0.001 0.000 0.225 56 D C -0.836 175.479 176.300 0.025 0.000 1.158 56 D CA 1.167 55.190 54.000 0.038 0.000 0.805 56 D CB -1.226 39.591 40.800 0.029 0.000 1.098 56 D HN 0.541 nan 8.370 nan 0.000 0.426 57 D N 0.407 120.837 120.400 0.048 0.000 2.372 57 D HA 0.354 4.993 4.640 -0.001 0.000 0.243 57 D C 0.140 176.376 176.300 -0.107 0.000 1.121 57 D CA 0.371 54.386 54.000 0.024 0.000 0.898 57 D CB 0.790 41.653 40.800 0.106 0.000 1.202 57 D HN 0.148 nan 8.370 nan 0.000 0.428 58 T N 0.487 114.886 114.554 -0.258 0.000 2.896 58 T HA 0.624 4.973 4.350 -0.001 0.000 0.297 58 T C -0.734 173.535 174.700 -0.718 0.000 1.108 58 T CA -1.085 60.630 62.100 -0.642 0.000 1.004 58 T CB 1.657 70.229 68.868 -0.493 0.000 1.159 58 T HN 0.342 nan 8.240 nan 0.000 0.499 59 N N -0.435 117.596 118.700 -1.115 0.000 2.396 59 N HA 0.614 5.353 4.740 -0.001 0.000 0.275 59 N C -2.222 172.855 175.510 -0.722 0.000 1.218 59 N CA -0.697 52.018 53.050 -0.557 0.000 0.812 59 N CB 1.597 40.057 38.487 -0.044 0.000 1.592 59 N HN 0.757 nan 8.380 nan 0.000 0.480 60 Y N -0.010 120.232 120.300 -0.097 0.000 2.512 60 Y HA 0.407 4.956 4.550 -0.001 0.000 0.348 60 Y C 0.349 176.218 175.900 -0.052 0.000 0.990 60 Y CA -1.074 56.908 58.100 -0.196 0.000 1.033 60 Y CB 1.222 39.621 38.460 -0.102 0.000 1.259 60 Y HN 0.491 nan 8.280 nan 0.000 0.461 61 N N 2.249 120.964 118.700 0.025 0.000 2.412 61 N HA -0.085 4.655 4.740 -0.001 0.000 0.258 61 N C 1.069 176.720 175.510 0.235 0.000 1.236 61 N CA 0.566 53.782 53.050 0.277 0.000 0.882 61 N CB 0.764 39.478 38.487 0.378 0.000 1.066 61 N HN 0.756 nan 8.380 nan 0.000 0.465 62 E N 3.304 123.614 120.200 0.183 0.000 2.136 62 E HA -0.291 4.059 4.350 -0.001 0.000 0.202 62 E C 1.142 177.737 176.600 -0.007 0.000 1.019 62 E CA 1.298 57.752 56.400 0.089 0.000 0.819 62 E CB 0.020 29.765 29.700 0.075 0.000 0.739 62 E HN 0.693 nan 8.360 nan 0.000 0.458 63 K N -0.824 119.530 120.400 -0.076 0.000 2.160 63 K HA -0.154 4.165 4.320 -0.001 0.000 0.206 63 K C 1.256 177.507 176.600 -0.583 0.000 1.047 63 K CA 1.275 57.338 56.287 -0.373 0.000 0.930 63 K CB -0.069 32.095 32.500 -0.559 0.000 0.720 63 K HN 0.047 nan 8.250 nan 0.000 0.450 64 F N -0.438 119.515 119.950 0.005 0.000 2.682 64 F HA 0.242 4.769 4.527 -0.001 0.000 0.308 64 F C 1.551 177.237 175.800 -0.190 0.000 1.093 64 F CA -0.380 57.588 58.000 -0.052 0.000 1.244 64 F CB 0.356 39.350 39.000 -0.009 0.000 1.052 64 F HN -0.171 nan 8.300 nan 0.000 0.573 65 K N 1.152 121.512 120.400 -0.067 0.000 2.059 65 K HA -0.141 4.178 4.320 -0.001 0.000 0.212 65 K C 2.311 178.749 176.600 -0.270 0.000 1.050 65 K CA 1.847 57.998 56.287 -0.227 0.000 0.927 65 K CB -0.798 31.651 32.500 -0.085 0.000 0.714 65 K HN 0.308 nan 8.250 nan 0.000 0.447 66 G N -0.545 108.162 108.800 -0.154 0.000 2.494 66 G HA2 -0.173 3.787 3.960 -0.001 0.000 0.216 66 G HA3 -0.173 3.787 3.960 -0.001 0.000 0.216 66 G C 1.513 176.341 174.900 -0.121 0.000 1.140 66 G CA 0.691 45.713 45.100 -0.130 0.000 0.801 66 G HN 0.223 nan 8.290 nan 0.000 0.536 67 K N 0.734 121.086 120.400 -0.079 0.000 2.098 67 K HA 0.381 4.700 4.320 -0.001 0.000 0.203 67 K C 0.986 177.550 176.600 -0.060 0.000 1.051 67 K CA 0.828 57.107 56.287 -0.013 0.000 0.957 67 K CB -0.100 32.476 32.500 0.127 0.000 0.738 67 K HN 0.196 nan 8.250 nan 0.000 0.447 68 A N -0.127 122.624 122.820 -0.116 0.000 2.337 68 A HA 0.631 4.950 4.320 -0.001 0.000 0.329 68 A C -1.038 176.384 177.584 -0.270 0.000 1.146 68 A CA -0.577 51.358 52.037 -0.170 0.000 0.800 68 A CB 1.385 20.323 19.000 -0.103 0.000 1.220 68 A HN 0.176 nan 8.150 nan 0.000 0.472 69 T N 2.913 117.369 114.554 -0.163 0.000 2.847 69 T HA 0.511 4.860 4.350 -0.001 0.000 0.291 69 T C -0.567 174.108 174.700 -0.041 0.000 0.998 69 T CA -0.157 61.902 62.100 -0.069 0.000 0.967 69 T CB 0.466 69.280 68.868 -0.091 0.000 0.954 69 T HN 0.473 nan 8.240 nan 0.000 0.441 70 L N 3.892 125.160 121.223 0.076 0.000 2.309 70 L HA 0.779 5.119 4.340 -0.001 0.000 0.282 70 L C 0.675 177.565 176.870 0.034 0.000 1.036 70 L CA -0.732 54.086 54.840 -0.037 0.000 0.806 70 L CB 1.493 43.498 42.059 -0.091 0.000 1.220 70 L HN 0.751 nan 8.230 nan 0.000 0.429 71 T N -1.125 113.486 114.554 0.096 0.000 2.841 71 T HA 0.752 5.102 4.350 -0.001 0.000 0.296 71 T C -0.583 174.290 174.700 0.289 0.000 1.166 71 T CA -0.795 61.400 62.100 0.158 0.000 1.007 71 T CB 2.023 70.967 68.868 0.126 0.000 1.253 71 T HN 0.628 nan 8.240 nan 0.000 0.511 72 S N -0.106 115.767 115.700 0.287 0.000 2.541 72 S HA 0.631 5.101 4.470 -0.001 0.000 0.271 72 S C -2.005 172.794 174.600 0.331 0.000 1.133 72 S CA -0.834 57.582 58.200 0.361 0.000 0.876 72 S CB 2.186 65.597 63.200 0.352 0.000 1.105 72 S HN 0.917 nan 8.310 nan 0.000 0.470 73 D N 0.822 121.420 120.400 0.330 0.000 2.440 73 D HA 0.358 4.997 4.640 -0.001 0.000 0.239 73 D C 0.539 176.926 176.300 0.144 0.000 1.084 73 D CA -0.463 53.667 54.000 0.217 0.000 0.843 73 D CB 1.541 42.482 40.800 0.235 0.000 1.097 73 D HN 0.618 nan 8.370 nan 0.000 0.531 74 K N 1.056 121.562 120.400 0.177 0.000 2.097 74 K HA -0.086 4.234 4.320 -0.001 0.000 0.206 74 K C 1.923 178.544 176.600 0.034 0.000 1.049 74 K CA 1.013 57.415 56.287 0.192 0.000 0.933 74 K CB 0.218 32.809 32.500 0.152 0.000 0.717 74 K HN 0.236 nan 8.250 nan 0.000 0.442 75 S N 0.854 116.558 115.700 0.007 0.000 2.356 75 S HA -0.128 4.342 4.470 -0.001 0.000 0.223 75 S C 1.981 176.527 174.600 -0.092 0.000 1.032 75 S CA 1.800 59.983 58.200 -0.028 0.000 1.005 75 S CB -0.193 63.000 63.200 -0.011 0.000 0.867 75 S HN 0.452 nan 8.310 nan 0.000 0.449 76 S N 0.550 116.180 115.700 -0.117 0.000 2.593 76 S HA 0.206 4.676 4.470 -0.001 0.000 0.217 76 S C 0.565 174.945 174.600 -0.366 0.000 0.966 76 S CA 0.254 58.352 58.200 -0.171 0.000 0.914 76 S CB -0.250 62.899 63.200 -0.085 0.000 0.776 76 S HN 0.185 nan 8.310 nan 0.000 0.523 77 S N 1.161 116.502 115.700 -0.599 0.000 3.550 77 S HA -0.120 4.350 4.470 -0.001 0.000 0.372 77 S C -0.178 173.599 174.600 -1.371 0.000 0.966 77 S CA 0.953 58.342 58.200 -1.351 0.000 1.229 77 S CB -1.975 60.738 63.200 -0.812 0.000 0.917 77 S HN 0.799 nan 8.310 nan 0.000 0.496 78 T N 1.395 115.341 114.554 -1.012 0.000 2.879 78 T HA 0.683 5.033 4.350 -0.001 0.000 0.290 78 T C -0.008 174.498 174.700 -0.323 0.000 0.993 78 T CA 0.029 61.778 62.100 -0.586 0.000 0.975 78 T CB 1.851 70.392 68.868 -0.545 0.000 0.981 78 T HN 0.534 nan 8.240 nan 0.000 0.439 79 A N 3.032 125.806 122.820 -0.078 0.000 2.306 79 A HA 0.822 5.141 4.320 -0.001 0.000 0.314 79 A C -1.361 176.221 177.584 -0.004 0.000 1.164 79 A CA -0.508 51.620 52.037 0.151 0.000 0.822 79 A CB 0.390 19.622 19.000 0.386 0.000 1.130 79 A HN 0.800 nan 8.150 nan 0.000 0.496 80 Y N 0.148 120.615 120.300 0.279 0.000 2.499 80 Y HA 0.650 5.199 4.550 -0.000 0.000 0.347 80 Y C 0.029 175.765 175.900 -0.274 0.000 0.987 80 Y CA -0.665 57.480 58.100 0.075 0.000 1.044 80 Y CB 2.330 40.791 38.460 0.002 0.000 1.245 80 Y HN 0.689 nan 8.280 nan 0.000 0.461 81 M N 2.507 121.838 119.600 -0.449 0.000 2.197 81 M HA 0.385 4.864 4.480 -0.001 0.000 0.301 81 M C -1.490 174.570 176.300 -0.399 0.000 0.987 81 M CA -0.430 54.430 55.300 -0.734 0.000 0.921 81 M CB 1.309 32.996 32.600 -1.522 0.000 1.569 81 M HN 0.613 nan 8.290 nan 0.000 0.431 82 E N 5.270 125.300 120.200 -0.282 0.000 2.134 82 E HA 0.448 4.798 4.350 -0.001 0.000 0.278 82 E C -1.576 174.895 176.600 -0.215 0.000 0.959 82 E CA -0.364 55.912 56.400 -0.207 0.000 0.783 82 E CB 1.645 31.255 29.700 -0.149 0.000 1.095 82 E HN 0.750 nan 8.360 nan 0.000 0.399 83 L N 2.642 123.742 121.223 -0.206 0.000 2.307 83 L HA 0.351 4.691 4.340 -0.001 0.000 0.284 83 L C 0.295 177.100 176.870 -0.107 0.000 1.023 83 L CA -0.530 54.209 54.840 -0.167 0.000 0.810 83 L CB 1.629 43.558 42.059 -0.217 0.000 1.231 83 L HN 0.470 nan 8.230 nan 0.000 0.423 84 S N -0.011 115.644 115.700 -0.076 0.000 2.638 84 S HA 0.535 5.005 4.470 -0.001 0.000 0.302 84 S C 0.098 174.679 174.600 -0.032 0.000 1.096 84 S CA -0.700 57.466 58.200 -0.057 0.000 0.953 84 S CB 1.773 64.934 63.200 -0.065 0.000 1.107 84 S HN 0.574 nan 8.310 nan 0.000 0.503 85 S N 0.074 115.758 115.700 -0.026 0.000 3.631 85 S HA -0.127 4.342 4.470 -0.001 0.000 0.366 85 S C 0.111 174.712 174.600 0.002 0.000 0.993 85 S CA 0.242 58.434 58.200 -0.013 0.000 1.167 85 S CB -2.011 61.180 63.200 -0.016 0.000 0.909 85 S HN 0.645 nan 8.310 nan 0.000 0.478 86 L N 1.425 122.651 121.223 0.005 0.000 2.456 86 L HA 0.394 4.734 4.340 -0.001 0.000 0.272 86 L C 1.174 178.065 176.870 0.035 0.000 1.189 86 L CA 0.476 55.330 54.840 0.024 0.000 0.846 86 L CB 0.531 42.601 42.059 0.019 0.000 1.111 86 L HN 0.558 nan 8.230 nan 0.000 0.475 87 T N -2.735 111.851 114.554 0.053 0.000 2.864 87 T HA 0.250 4.600 4.350 -0.001 0.000 0.289 87 T C 0.918 175.665 174.700 0.078 0.000 1.082 87 T CA -0.130 62.004 62.100 0.056 0.000 1.009 87 T CB 1.439 70.335 68.868 0.047 0.000 1.234 87 T HN 0.547 nan 8.240 nan 0.000 0.526 88 S N 0.017 115.763 115.700 0.076 0.000 2.419 88 S HA -0.128 4.341 4.470 -0.001 0.000 0.235 88 S C 1.423 176.083 174.600 0.100 0.000 1.019 88 S CA 0.865 59.120 58.200 0.092 0.000 0.982 88 S CB -0.691 62.556 63.200 0.079 0.000 0.789 88 S HN 0.722 nan 8.310 nan 0.000 0.490 89 E N 1.605 121.859 120.200 0.091 0.000 2.338 89 E HA -0.075 4.274 4.350 -0.001 0.000 0.197 89 E C 0.743 177.427 176.600 0.140 0.000 1.007 89 E CA 0.781 57.240 56.400 0.099 0.000 0.849 89 E CB -0.323 29.424 29.700 0.078 0.000 0.774 89 E HN 0.661 nan 8.360 nan 0.000 0.506 90 D N 0.348 120.845 120.400 0.161 0.000 2.340 90 D HA 0.013 4.653 4.640 -0.001 0.000 0.220 90 D C 0.066 176.532 176.300 0.277 0.000 1.039 90 D CA 0.170 54.316 54.000 0.243 0.000 0.866 90 D CB 0.167 41.089 40.800 0.204 0.000 0.913 90 D HN -0.140 nan 8.370 nan 0.000 0.523 91 S N 0.732 116.547 115.700 0.193 0.000 2.498 91 S HA 0.465 4.935 4.470 -0.001 0.000 0.281 91 S C 0.317 174.998 174.600 0.136 0.000 1.265 91 S CA -0.231 58.076 58.200 0.178 0.000 1.071 91 S CB 0.872 64.159 63.200 0.145 0.000 0.894 91 S HN 0.365 nan 8.310 nan 0.000 0.491 92 A N 3.222 126.114 122.820 0.120 0.000 2.490 92 A HA 0.581 4.901 4.320 -0.001 0.000 0.292 92 A C -1.323 176.189 177.584 -0.120 0.000 1.047 92 A CA -0.763 51.234 52.037 -0.067 0.000 0.632 92 A CB 0.503 19.338 19.000 -0.274 0.000 1.323 92 A HN 0.514 nan 8.150 nan 0.000 0.448 93 V N 0.686 120.455 119.914 -0.242 0.000 2.481 93 V HA 0.509 4.628 4.120 -0.001 0.000 0.286 93 V C -1.098 174.703 176.094 -0.489 0.000 1.042 93 V CA -0.033 62.107 62.300 -0.267 0.000 0.928 93 V CB 0.763 32.416 31.823 -0.283 0.000 0.986 93 V HN 0.658 nan 8.190 nan 0.000 0.462 94 Y N 3.628 123.842 120.300 -0.144 0.000 2.341 94 Y HA 0.625 5.174 4.550 -0.000 0.000 0.338 94 Y C -0.532 175.342 175.900 -0.044 0.000 0.965 94 Y CA -0.594 57.515 58.100 0.015 0.000 1.108 94 Y CB 1.545 40.097 38.460 0.153 0.000 1.180 94 Y HN 0.516 nan 8.280 nan 0.000 0.458 95 Y N 1.932 122.454 120.300 0.369 0.000 2.409 95 Y HA 0.530 5.080 4.550 -0.000 0.000 0.339 95 Y C 0.220 176.101 175.900 -0.033 0.000 1.033 95 Y CA -1.510 56.736 58.100 0.244 0.000 1.094 95 Y CB 1.347 40.061 38.460 0.424 0.000 1.210 95 Y HN 0.747 nan 8.280 nan 0.000 0.456 96 c N 0.984 119.437 118.600 -0.245 0.000 2.365 96 c HA 1.015 5.584 4.570 -0.001 0.000 0.349 96 c C -0.085 173.709 174.090 -0.493 0.000 1.191 96 c CA -0.699 55.145 56.329 -0.809 0.000 2.114 96 c CB 0.211 41.950 42.510 -1.286 0.000 2.367 96 c HN 1.025 nan 8.230 nan 0.000 0.530 97 A N 2.767 125.165 122.820 -0.704 0.000 2.520 97 A HA 0.778 5.098 4.320 -0.001 0.000 0.298 97 A C -0.699 176.438 177.584 -0.746 0.000 1.051 97 A CA -0.600 50.914 52.037 -0.871 0.000 0.690 97 A CB 1.085 19.146 19.000 -1.565 0.000 1.281 97 A HN 1.041 nan 8.150 nan 0.000 0.402 98 R N 1.527 121.699 120.500 -0.546 0.000 2.254 98 R HA 0.306 4.646 4.340 -0.001 0.000 0.318 98 R C -0.372 175.668 176.300 -0.434 0.000 1.031 98 R CA -0.200 55.651 56.100 -0.414 0.000 0.905 98 R CB 0.721 30.792 30.300 -0.381 0.000 1.050 98 R HN 0.844 nan 8.270 nan 0.000 0.456 99 E N 3.508 123.509 120.200 -0.330 0.000 2.229 99 E HA 0.050 4.399 4.350 -0.001 0.000 0.283 99 E C -0.931 175.688 176.600 0.032 0.000 1.030 99 E CA -0.681 55.627 56.400 -0.153 0.000 0.836 99 E CB 0.819 30.528 29.700 0.014 0.000 1.068 99 E HN 0.476 nan 8.360 nan 0.000 0.401 100 D N 3.177 123.640 120.400 0.105 0.000 2.313 100 D HA 0.015 4.654 4.640 -0.001 0.000 0.247 100 D C 0.590 177.016 176.300 0.211 0.000 1.094 100 D CA -0.137 53.960 54.000 0.163 0.000 0.925 100 D CB 0.480 41.384 40.800 0.174 0.000 1.188 100 D HN 0.495 nan 8.370 nan 0.000 0.430 101 Y N 0.011 120.434 120.300 0.205 0.000 2.274 101 Y HA -0.148 4.402 4.550 -0.001 0.000 0.290 101 Y C 0.960 176.904 175.900 0.072 0.000 1.145 101 Y CA 0.409 58.549 58.100 0.067 0.000 1.203 101 Y CB -0.828 37.641 38.460 0.015 0.000 0.984 101 Y HN 0.432 nan 8.280 nan 0.000 0.533 102 Y N 1.150 121.571 120.300 0.203 0.000 2.644 102 Y HA 0.324 4.873 4.550 -0.001 0.000 0.354 102 Y C 1.386 177.335 175.900 0.081 0.000 1.166 102 Y CA 0.179 58.350 58.100 0.118 0.000 1.591 102 Y CB -0.156 38.360 38.460 0.094 0.000 1.346 102 Y HN 0.350 nan 8.280 nan 0.000 0.497 103 G N 2.679 111.501 108.800 0.037 0.000 2.166 103 G HA2 -0.388 3.571 3.960 -0.001 0.000 0.260 103 G HA3 -0.388 3.571 3.960 -0.001 0.000 0.260 103 G C 0.641 175.580 174.900 0.064 0.000 0.986 103 G CA 0.826 45.948 45.100 0.036 0.000 0.683 103 G HN 1.748 nan 8.290 nan 0.000 0.527 104 S N -2.228 113.539 115.700 0.112 0.000 3.635 104 S HA -0.278 4.192 4.470 -0.001 0.000 0.328 104 S C 0.663 175.375 174.600 0.186 0.000 1.135 104 S CA 2.034 60.317 58.200 0.140 0.000 0.942 104 S CB -2.220 61.029 63.200 0.082 0.000 0.930 104 S HN 2.316 nan 8.310 nan 0.000 0.512 105 R N -0.511 120.099 120.500 0.184 0.000 2.490 105 R HA 0.519 4.859 4.340 -0.001 0.000 0.278 105 R C -0.821 175.680 176.300 0.335 0.000 1.069 105 R CA -0.538 55.665 56.100 0.173 0.000 1.080 105 R CB 0.350 30.720 30.300 0.117 0.000 1.030 105 R HN 0.360 nan 8.270 nan 0.000 0.491 106 W N 2.848 124.108 121.300 -0.066 0.000 2.253 106 W HA 0.378 5.038 4.660 -0.000 0.000 0.348 106 W C 0.783 177.282 176.519 -0.033 0.000 0.920 106 W CA -1.360 55.903 57.345 -0.136 0.000 1.518 106 W CB 0.949 30.242 29.460 -0.278 0.000 1.446 106 W HN 1.027 nan 8.180 nan 0.000 0.361 107 G N 0.737 109.570 108.800 0.055 0.000 2.551 107 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.216 107 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.216 107 G C -0.399 174.265 174.900 -0.394 0.000 1.137 107 G CA 0.531 45.519 45.100 -0.188 0.000 0.798 107 G HN 0.248 nan 8.290 nan 0.000 0.536 108 Y N -1.306 119.013 120.300 0.030 0.000 2.361 108 Y HA 0.587 5.137 4.550 -0.001 0.000 0.337 108 Y C -1.147 174.743 175.900 -0.017 0.000 0.965 108 Y CA -1.521 56.598 58.100 0.032 0.000 1.091 108 Y CB 1.521 39.906 38.460 -0.125 0.000 1.182 108 Y HN 0.024 nan 8.280 nan 0.000 0.450 109 W N 1.113 122.457 121.300 0.072 0.000 2.844 109 W HA 0.689 5.349 4.660 -0.001 0.000 0.340 109 W C 0.385 176.933 176.519 0.048 0.000 1.093 109 W CA -1.276 56.083 57.345 0.025 0.000 1.212 109 W CB 1.594 31.039 29.460 -0.025 0.000 1.422 109 W HN 0.716 nan 8.180 nan 0.000 0.515 110 G N 1.570 110.521 108.800 0.251 0.000 2.667 110 G HA2 0.170 4.130 3.960 -0.001 0.000 0.250 110 G HA3 0.170 4.130 3.960 -0.001 0.000 0.250 110 G C 0.743 175.844 174.900 0.335 0.000 1.212 110 G CA -0.292 44.935 45.100 0.211 0.000 0.874 110 G HN 0.542 nan 8.290 nan 0.000 0.561 111 Q N -0.062 119.882 119.800 0.239 0.000 2.389 111 Q HA 0.235 4.575 4.340 -0.001 0.000 0.204 111 Q C 0.801 176.972 176.000 0.285 0.000 0.944 111 Q CA 1.056 57.005 55.803 0.243 0.000 0.908 111 Q CB -0.158 28.660 28.738 0.133 0.000 1.002 111 Q HN 1.873 nan 8.270 nan 0.000 0.493 112 G N 0.296 109.208 108.800 0.187 0.000 2.770 112 G HA2 -0.092 3.868 3.960 -0.001 0.000 0.686 112 G HA3 -0.092 3.868 3.960 -0.001 0.000 0.686 112 G C -0.995 173.873 174.900 -0.053 0.000 1.180 112 G CA -0.321 44.683 45.100 -0.160 0.000 0.767 112 G HN 0.162 nan 8.290 nan 0.000 0.646 113 T N 2.058 116.597 114.554 -0.025 0.000 2.792 113 T HA 0.664 5.014 4.350 -0.001 0.000 0.280 113 T C 0.286 175.033 174.700 0.079 0.000 0.990 113 T CA -0.223 61.914 62.100 0.062 0.000 0.960 113 T CB 1.596 70.548 68.868 0.140 0.000 0.939 113 T HN 0.720 nan 8.240 nan 0.000 0.439 114 T N 4.084 118.667 114.554 0.048 0.000 2.743 114 T HA 0.455 4.805 4.350 -0.001 0.000 0.293 114 T C -0.361 174.398 174.700 0.097 0.000 0.945 114 T CA -0.509 61.626 62.100 0.057 0.000 1.030 114 T CB 0.453 69.325 68.868 0.005 0.000 0.912 114 T HN 0.299 nan 8.240 nan 0.000 0.483 115 L N 4.280 125.609 121.223 0.176 0.000 2.295 115 L HA 0.573 4.912 4.340 -0.001 0.000 0.285 115 L C -0.187 176.761 176.870 0.130 0.000 1.035 115 L CA 0.059 54.990 54.840 0.151 0.000 0.806 115 L CB 1.468 43.645 42.059 0.195 0.000 1.214 115 L HN 0.544 nan 8.230 nan 0.000 0.426 116 T N 4.600 119.209 114.554 0.091 0.000 2.770 116 T HA 0.489 4.839 4.350 -0.001 0.000 0.283 116 T C -0.595 174.179 174.700 0.124 0.000 0.988 116 T CA -0.376 61.789 62.100 0.108 0.000 0.957 116 T CB 1.293 70.199 68.868 0.064 0.000 0.930 116 T HN 0.323 nan 8.240 nan 0.000 0.443 117 V N 3.557 123.554 119.914 0.139 0.000 2.277 117 V HA 0.652 4.772 4.120 -0.001 0.000 0.269 117 V C 0.119 176.300 176.094 0.145 0.000 1.036 117 V CA -0.297 62.077 62.300 0.122 0.000 0.821 117 V CB 0.695 32.579 31.823 0.101 0.000 1.052 117 V HN 0.922 nan 8.190 nan 0.000 0.462 118 S N 2.706 118.507 115.700 0.170 0.000 2.579 118 S HA 0.452 4.922 4.470 -0.001 0.000 0.272 118 S C 0.714 175.390 174.600 0.127 0.000 1.141 118 S CA 0.218 58.527 58.200 0.181 0.000 0.843 118 S CB 2.355 65.773 63.200 0.364 0.000 1.122 118 S HN 0.586 nan 8.310 nan 0.000 0.468 119 S N 1.840 117.568 115.700 0.048 0.000 2.503 119 S HA 0.418 4.888 4.470 -0.001 0.000 0.215 119 S C 0.833 175.405 174.600 -0.046 0.000 1.003 119 S CA 0.489 58.694 58.200 0.008 0.000 0.910 119 S CB -0.531 62.662 63.200 -0.012 0.000 0.790 119 S HN 1.070 nan 8.310 nan 0.000 0.514 120 A N 2.445 125.170 122.820 -0.159 0.000 2.466 120 A HA 0.406 4.726 4.320 -0.001 0.000 0.238 120 A C 0.229 177.716 177.584 -0.162 0.000 1.074 120 A CA -0.057 51.766 52.037 -0.357 0.000 0.774 120 A CB 0.220 18.627 19.000 -0.988 0.000 1.015 120 A HN 0.383 nan 8.150 nan 0.000 0.498 121 K N 1.156 121.489 120.400 -0.113 0.000 2.118 121 K HA 0.315 4.634 4.320 -0.001 0.000 0.264 121 K C 0.136 176.852 176.600 0.193 0.000 1.000 121 K CA -0.125 56.192 56.287 0.049 0.000 0.929 121 K CB 0.641 33.155 32.500 0.023 0.000 1.021 121 K HN 0.694 nan 8.250 nan 0.000 0.463 122 T N 2.153 116.856 114.554 0.248 0.000 2.888 122 T HA 0.176 4.526 4.350 -0.001 0.000 0.301 122 T C -0.141 174.715 174.700 0.260 0.000 1.001 122 T CA 0.266 62.557 62.100 0.319 0.000 1.147 122 T CB 0.231 69.232 68.868 0.222 0.000 0.931 122 T HN 0.389 nan 8.240 nan 0.000 0.541 123 T N 5.884 120.634 114.554 0.327 0.000 2.991 123 T HA 0.447 4.796 4.350 -0.001 0.000 0.303 123 T C -2.707 172.118 174.700 0.208 0.000 1.015 123 T CA -1.203 61.031 62.100 0.223 0.000 1.007 123 T CB 2.070 71.041 68.868 0.170 0.000 1.034 123 T HN 0.304 nan 8.240 nan 0.000 0.446 124 P HA 0.343 nan 4.420 nan 0.000 0.274 124 P C -2.751 174.541 177.300 -0.014 0.000 1.237 124 P CA -1.700 61.439 63.100 0.064 0.000 0.793 124 P CB -0.213 31.537 31.700 0.084 0.000 0.977 125 P HA 0.152 nan 4.420 nan 0.000 0.277 125 P C -0.533 176.709 177.300 -0.096 0.000 1.240 125 P CA -0.161 62.899 63.100 -0.067 0.000 0.798 125 P CB 0.588 32.141 31.700 -0.244 0.000 0.979 126 S N 0.626 116.258 115.700 -0.114 0.000 2.442 126 S HA 0.371 4.841 4.470 -0.001 0.000 0.297 126 S C -0.103 174.194 174.600 -0.505 0.000 1.131 126 S CA -0.578 57.431 58.200 -0.318 0.000 1.092 126 S CB 0.610 63.629 63.200 -0.302 0.000 0.998 126 S HN 0.179 nan 8.310 nan 0.000 0.478 127 V N 4.795 124.381 119.914 -0.547 0.000 2.370 127 V HA 0.429 4.549 4.120 -0.001 0.000 0.283 127 V C -1.187 174.616 176.094 -0.485 0.000 1.023 127 V CA -0.575 61.481 62.300 -0.406 0.000 0.857 127 V CB 0.452 32.133 31.823 -0.236 0.000 0.985 127 V HN 0.838 nan 8.190 nan 0.000 0.443 128 Y N 5.525 125.832 120.300 0.012 0.000 2.376 128 Y HA 0.508 5.057 4.550 -0.001 0.000 0.340 128 Y C -2.331 173.591 175.900 0.035 0.000 0.965 128 Y CA -2.812 55.303 58.100 0.026 0.000 1.078 128 Y CB 2.446 40.927 38.460 0.035 0.000 1.193 128 Y HN 0.468 nan 8.280 nan 0.000 0.452 129 P HA 0.212 nan 4.420 nan 0.000 0.280 129 P C -0.969 176.426 177.300 0.158 0.000 1.244 129 P CA -0.202 62.993 63.100 0.159 0.000 0.784 129 P CB 0.895 32.682 31.700 0.146 0.000 0.913 130 L N 2.312 123.625 121.223 0.149 0.000 2.283 130 L HA 0.619 4.959 4.340 -0.001 0.000 0.281 130 L C 0.562 177.465 176.870 0.055 0.000 1.033 130 L CA -0.762 54.139 54.840 0.101 0.000 0.848 130 L CB 0.967 43.084 42.059 0.096 0.000 1.226 130 L HN 0.343 nan 8.230 nan 0.000 0.429 131 A N 4.699 127.556 122.820 0.062 0.000 2.279 131 A HA 0.839 5.159 4.320 -0.001 0.000 0.303 131 A C -2.136 175.463 177.584 0.026 0.000 1.108 131 A CA -1.275 50.784 52.037 0.037 0.000 0.830 131 A CB 0.206 19.314 19.000 0.181 0.000 1.106 131 A HN 0.458 nan 8.150 nan 0.000 0.493 141 M N 2.885 122.491 119.600 0.011 0.000 2.444 141 M HA 0.582 5.061 4.480 -0.001 0.000 0.319 141 M C -0.316 175.984 176.300 -0.001 0.000 1.183 141 M CA -0.754 54.547 55.300 0.002 0.000 1.032 141 M CB 1.461 34.053 32.600 -0.014 0.000 1.569 141 M HN 0.520 nan 8.290 nan 0.000 0.468 142 V N 1.503 121.406 119.914 -0.019 0.000 2.540 142 V HA 0.524 4.643 4.120 -0.001 0.000 0.302 142 V C -0.692 175.317 176.094 -0.142 0.000 1.035 142 V CA -0.202 62.066 62.300 -0.054 0.000 0.873 142 V CB 2.147 33.964 31.823 -0.011 0.000 0.992 142 V HN 0.941 nan 8.190 nan 0.000 0.428 143 T N 8.426 122.891 114.554 -0.147 0.000 2.767 143 T HA 0.623 4.973 4.350 -0.001 0.000 0.284 143 T C -0.329 174.220 174.700 -0.251 0.000 0.973 143 T CA -0.124 61.867 62.100 -0.182 0.000 0.996 143 T CB 0.770 69.579 68.868 -0.098 0.000 0.927 143 T HN 0.534 nan 8.240 nan 0.000 0.456 144 L N 1.882 122.897 121.223 -0.346 0.000 2.313 144 L HA 0.915 5.254 4.340 -0.001 0.000 0.268 144 L C 0.721 177.491 176.870 -0.168 0.000 1.010 144 L CA -1.044 53.593 54.840 -0.338 0.000 0.814 144 L CB 1.857 43.605 42.059 -0.520 0.000 1.304 144 L HN 0.739 nan 8.230 nan 0.000 0.441 145 G N -0.838 107.988 108.800 0.044 0.000 2.658 145 G HA2 0.585 4.545 3.960 -0.001 0.000 0.292 145 G HA3 0.585 4.545 3.960 -0.001 0.000 0.292 145 G C -2.073 173.067 174.900 0.400 0.000 1.320 145 G CA -0.418 44.818 45.100 0.226 0.000 0.933 145 G HN 0.648 nan 8.290 nan 0.000 0.476 146 c N 1.079 119.905 118.600 0.377 0.000 2.599 146 c HA 0.641 5.210 4.570 -0.001 0.000 0.354 146 c C -1.192 173.006 174.090 0.179 0.000 1.092 146 c CA -0.763 55.698 56.329 0.220 0.000 1.280 146 c CB 0.141 42.676 42.510 0.042 0.000 1.829 146 c HN 0.815 nan 8.230 nan 0.000 0.454 147 L N 7.214 128.534 121.223 0.163 0.000 2.272 147 L HA 0.770 5.110 4.340 -0.001 0.000 0.289 147 L C -0.681 176.265 176.870 0.126 0.000 1.032 147 L CA 0.086 55.033 54.840 0.178 0.000 0.810 147 L CB 1.593 43.793 42.059 0.235 0.000 1.205 147 L HN 0.523 nan 8.230 nan 0.000 0.422 148 V N 5.676 125.662 119.914 0.121 0.000 2.293 148 V HA 0.452 4.572 4.120 -0.001 0.000 0.275 148 V C -0.029 176.200 176.094 0.226 0.000 1.021 148 V CA -0.672 61.674 62.300 0.077 0.000 0.815 148 V CB 0.823 32.646 31.823 0.000 0.000 1.025 148 V HN 0.750 nan 8.190 nan 0.000 0.448 149 K N 3.052 123.560 120.400 0.179 0.000 2.207 149 K HA 0.648 4.967 4.320 -0.001 0.000 0.255 149 K C 0.707 177.427 176.600 0.200 0.000 0.941 149 K CA 0.124 56.539 56.287 0.213 0.000 0.825 149 K CB 1.644 34.288 32.500 0.240 0.000 1.119 149 K HN 0.920 nan 8.250 nan 0.000 0.430 150 G N 3.382 112.265 108.800 0.138 0.000 2.324 150 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.292 150 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.292 150 G C -0.819 174.152 174.900 0.119 0.000 1.079 150 G CA 0.872 46.018 45.100 0.076 0.000 1.026 150 G HN 0.620 nan 8.290 nan 0.000 0.506 151 Y N -2.039 118.294 120.300 0.056 0.000 2.587 151 Y HA 0.894 5.444 4.550 -0.001 0.000 0.337 151 Y C -0.477 175.581 175.900 0.263 0.000 1.065 151 Y CA -3.249 54.848 58.100 -0.005 0.000 1.126 151 Y CB 1.532 39.792 38.460 -0.334 0.000 1.279 151 Y HN 0.422 nan 8.280 nan 0.000 0.489 152 F N 2.842 122.931 119.950 0.232 0.000 2.654 152 F HA 0.601 5.127 4.527 -0.001 0.000 0.314 152 F C -2.949 173.110 175.800 0.432 0.000 1.116 152 F CA -2.044 56.148 58.000 0.320 0.000 1.017 152 F CB 2.293 41.379 39.000 0.142 0.000 1.285 152 F HN 0.447 nan 8.300 nan 0.000 0.448 153 P HA 0.229 nan 4.420 nan 0.000 0.306 153 P C -0.911 176.363 177.300 -0.043 0.000 1.309 153 P CA -0.240 62.429 63.100 -0.719 0.000 0.759 153 P CB 0.898 32.184 31.700 -0.689 0.000 1.314 154 E N 0.144 120.179 120.200 -0.275 0.000 2.408 154 E HA 0.169 4.519 4.350 -0.001 0.000 0.259 154 E C -1.778 174.780 176.600 -0.071 0.000 1.110 154 E CA -0.796 55.498 56.400 -0.176 0.000 0.929 154 E CB -0.577 28.903 29.700 -0.367 0.000 0.971 154 E HN 0.424 nan 8.360 nan 0.000 0.438 155 P HA 0.317 nan 4.420 nan 0.000 0.287 155 P C -0.793 176.531 177.300 0.040 0.000 1.292 155 P CA -0.624 62.471 63.100 -0.009 0.000 0.879 155 P CB 1.376 33.053 31.700 -0.038 0.000 1.214 156 V N -0.333 119.557 119.914 -0.040 0.000 3.019 156 V HA 0.579 4.699 4.120 -0.001 0.000 0.317 156 V C -0.576 175.459 176.094 -0.098 0.000 1.094 156 V CA -0.355 61.855 62.300 -0.150 0.000 1.000 156 V CB 2.149 33.676 31.823 -0.494 0.000 1.060 156 V HN 0.632 nan 8.190 nan 0.000 0.443 157 T N 3.382 117.874 114.554 -0.103 0.000 2.847 157 T HA 0.541 4.891 4.350 -0.001 0.000 0.291 157 T C -0.931 173.708 174.700 -0.101 0.000 0.998 157 T CA -0.227 61.827 62.100 -0.077 0.000 0.967 157 T CB 1.282 70.113 68.868 -0.061 0.000 0.954 157 T HN 0.441 nan 8.240 nan 0.000 0.441 158 V N 3.204 123.066 119.914 -0.088 0.000 2.435 158 V HA 0.795 4.914 4.120 -0.001 0.000 0.290 158 V C 0.404 176.433 176.094 -0.107 0.000 1.030 158 V CA -0.515 61.705 62.300 -0.134 0.000 0.881 158 V CB 1.841 33.600 31.823 -0.107 0.000 0.983 158 V HN 0.908 nan 8.190 nan 0.000 0.445 159 T N 3.179 117.618 114.554 -0.191 0.000 2.865 159 T HA 0.693 5.043 4.350 -0.001 0.000 0.294 159 T C -2.194 172.345 174.700 -0.268 0.000 1.119 159 T CA -0.412 61.629 62.100 -0.097 0.000 1.007 159 T CB 1.439 70.286 68.868 -0.036 0.000 1.225 159 T HN 0.544 nan 8.240 nan 0.000 0.515 160 W N 1.772 123.061 121.300 -0.018 0.000 2.683 160 W HA 0.517 5.177 4.660 -0.000 0.000 0.329 160 W C 0.677 177.193 176.519 -0.004 0.000 1.037 160 W CA -0.521 56.818 57.345 -0.011 0.000 1.232 160 W CB 0.504 29.953 29.460 -0.019 0.000 1.390 160 W HN 0.928 nan 8.180 nan 0.000 0.465 161 N N 2.315 121.132 118.700 0.195 0.000 2.710 161 N HA -0.262 4.478 4.740 -0.001 0.000 0.249 161 N C -0.102 175.452 175.510 0.074 0.000 1.059 161 N CA 0.908 54.032 53.050 0.124 0.000 0.720 161 N CB -0.784 37.787 38.487 0.140 0.000 0.983 161 N HN 0.509 nan 8.380 nan 0.000 0.544 162 S N -1.758 113.967 115.700 0.042 0.000 3.628 162 S HA -0.144 4.326 4.470 -0.001 0.000 0.373 162 S C 1.319 175.941 174.600 0.036 0.000 0.968 162 S CA 1.423 59.635 58.200 0.021 0.000 1.215 162 S CB -1.613 61.594 63.200 0.011 0.000 0.912 162 S HN 1.155 nan 8.310 nan 0.000 0.495 163 G N -0.553 108.283 108.800 0.061 0.000 2.199 163 G HA2 -0.362 3.598 3.960 -0.001 0.000 0.254 163 G HA3 -0.362 3.598 3.960 -0.001 0.000 0.254 163 G C 0.911 175.846 174.900 0.058 0.000 0.982 163 G CA 0.703 45.839 45.100 0.059 0.000 0.632 163 G HN 1.012 nan 8.290 nan 0.000 0.529 164 S N -0.112 115.628 115.700 0.067 0.000 2.402 164 S HA 0.090 4.560 4.470 -0.001 0.000 0.229 164 S C 1.870 176.498 174.600 0.046 0.000 1.021 164 S CA 1.258 59.489 58.200 0.052 0.000 0.974 164 S CB -0.097 63.138 63.200 0.058 0.000 0.800 164 S HN 0.484 nan 8.310 nan 0.000 0.484 165 L N 1.355 122.620 121.223 0.069 0.000 2.653 165 L HA 0.243 4.583 4.340 -0.001 0.000 0.231 165 L C 2.106 178.964 176.870 -0.020 0.000 1.153 165 L CA -0.074 54.777 54.840 0.020 0.000 0.933 165 L CB -0.305 41.764 42.059 0.016 0.000 1.175 165 L HN 0.265 nan 8.230 nan 0.000 0.473 166 S N 0.028 115.735 115.700 0.012 0.000 2.421 166 S HA -0.323 4.146 4.470 -0.001 0.000 0.239 166 S C 2.296 176.852 174.600 -0.073 0.000 1.054 166 S CA 2.133 60.326 58.200 -0.012 0.000 1.035 166 S CB -0.065 63.133 63.200 -0.003 0.000 0.840 166 S HN 0.572 nan 8.310 nan 0.000 0.475 167 S N 0.274 115.928 115.700 -0.075 0.000 2.365 167 S HA -0.064 4.405 4.470 -0.001 0.000 0.221 167 S C 1.540 176.048 174.600 -0.153 0.000 1.037 167 S CA 1.673 59.816 58.200 -0.096 0.000 1.060 167 S CB -0.948 62.209 63.200 -0.071 0.000 0.974 167 S HN 0.740 nan 8.310 nan 0.000 0.427 168 G N 1.234 109.929 108.800 -0.174 0.000 3.678 168 G HA2 0.464 4.424 3.960 -0.001 0.000 0.287 168 G HA3 0.464 4.424 3.960 -0.001 0.000 0.287 168 G C -0.480 174.234 174.900 -0.311 0.000 1.280 168 G CA -0.272 44.697 45.100 -0.218 0.000 1.118 168 G HN 0.374 nan 8.290 nan 0.000 0.563 169 V N 1.122 120.825 119.914 -0.352 0.000 2.483 169 V HA 0.414 4.534 4.120 -0.001 0.000 0.295 169 V C -0.603 175.203 176.094 -0.480 0.000 1.035 169 V CA -0.915 61.180 62.300 -0.341 0.000 0.896 169 V CB 1.548 33.264 31.823 -0.178 0.000 0.986 169 V HN 0.362 nan 8.190 nan 0.000 0.447 170 H N 2.128 121.089 119.070 -0.181 0.000 2.860 170 H HA 0.370 4.926 4.556 -0.001 0.000 0.312 170 H C -0.591 174.512 175.328 -0.375 0.000 0.995 170 H CA -0.356 55.476 56.048 -0.361 0.000 1.311 170 H CB 1.889 31.340 29.762 -0.519 0.000 1.478 170 H HN 0.535 nan 8.280 nan 0.000 0.508 171 T N 5.211 119.661 114.554 -0.175 0.000 2.743 171 T HA 0.287 4.637 4.350 -0.001 0.000 0.292 171 T C 0.322 174.953 174.700 -0.116 0.000 0.972 171 T CA -0.442 61.640 62.100 -0.031 0.000 0.967 171 T CB 0.008 68.915 68.868 0.064 0.000 0.926 171 T HN 0.180 nan 8.240 nan 0.000 0.459 172 F N 3.826 123.849 119.950 0.121 0.000 2.382 172 F HA 0.407 4.934 4.527 -0.001 0.000 0.331 172 F C -1.645 174.209 175.800 0.089 0.000 1.121 172 F CA -2.497 55.560 58.000 0.095 0.000 1.183 172 F CB 0.101 39.150 39.000 0.082 0.000 1.207 172 F HN 0.329 nan 8.300 nan 0.000 0.555 173 P HA 0.143 nan 4.420 nan 0.000 0.268 173 P C -0.923 176.488 177.300 0.184 0.000 1.205 173 P CA -0.358 62.842 63.100 0.167 0.000 0.771 173 P CB 0.401 32.183 31.700 0.136 0.000 0.858 174 A N 2.930 125.842 122.820 0.153 0.000 2.462 174 A HA 0.349 4.669 4.320 -0.001 0.000 0.243 174 A C -0.124 177.593 177.584 0.222 0.000 1.076 174 A CA -0.070 52.079 52.037 0.186 0.000 0.773 174 A CB -0.073 18.994 19.000 0.111 0.000 1.010 174 A HN 0.384 nan 8.150 nan 0.000 0.493 175 V N 3.467 123.515 119.914 0.225 0.000 2.448 175 V HA 0.325 4.445 4.120 -0.001 0.000 0.295 175 V C -0.271 175.913 176.094 0.149 0.000 1.025 175 V CA -0.638 61.771 62.300 0.182 0.000 0.859 175 V CB 1.300 33.182 31.823 0.099 0.000 0.988 175 V HN 0.809 nan 8.190 nan 0.000 0.431 176 L N 4.642 125.909 121.223 0.073 0.000 2.290 176 L HA 0.647 4.986 4.340 -0.001 0.000 0.284 176 L C -0.303 176.484 176.870 -0.138 0.000 1.078 176 L CA 0.411 55.119 54.840 -0.220 0.000 0.815 176 L CB 1.111 42.970 42.059 -0.332 0.000 1.162 176 L HN 0.848 nan 8.230 nan 0.000 0.435 177 Q N 2.890 122.591 119.800 -0.164 0.000 2.271 177 Q HA 0.476 4.816 4.340 -0.001 0.000 0.268 177 Q C -0.215 175.708 176.000 -0.129 0.000 1.021 177 Q CA -0.058 55.681 55.803 -0.107 0.000 0.802 177 Q CB 1.799 30.501 28.738 -0.061 0.000 1.282 177 Q HN 0.665 nan 8.270 nan 0.000 0.431 178 S N 4.254 119.885 115.700 -0.114 0.000 3.631 178 S HA -0.186 4.284 4.470 -0.001 0.000 0.366 178 S C -0.596 173.902 174.600 -0.171 0.000 0.993 178 S CA 1.121 59.251 58.200 -0.116 0.000 1.167 178 S CB -1.526 61.624 63.200 -0.083 0.000 0.909 178 S HN 0.946 nan 8.310 nan 0.000 0.478 179 D N -1.125 119.136 120.400 -0.232 0.000 2.870 179 D HA -0.204 4.436 4.640 -0.001 0.000 0.228 179 D C -0.190 175.875 176.300 -0.393 0.000 1.147 179 D CA 1.343 55.121 54.000 -0.370 0.000 0.757 179 D CB -1.094 39.478 40.800 -0.381 0.000 1.091 179 D HN 0.586 nan 8.370 nan 0.000 0.429 180 L N -0.178 120.870 121.223 -0.291 0.000 2.472 180 L HA 0.414 4.754 4.340 -0.001 0.000 0.260 180 L C -0.445 176.237 176.870 -0.313 0.000 0.963 180 L CA -1.018 53.700 54.840 -0.203 0.000 0.829 180 L CB 1.599 43.594 42.059 -0.107 0.000 1.348 180 L HN -0.194 nan 8.230 nan 0.000 0.408 181 Y N 0.401 120.534 120.300 -0.279 0.000 2.320 181 Y HA 0.573 5.123 4.550 -0.001 0.000 0.324 181 Y C 0.407 176.026 175.900 -0.469 0.000 1.190 181 Y CA -0.280 57.538 58.100 -0.470 0.000 1.215 181 Y CB 1.966 39.928 38.460 -0.830 0.000 1.221 181 Y HN 0.361 nan 8.280 nan 0.000 0.486 182 T N 4.601 119.163 114.554 0.012 0.000 2.921 182 T HA 0.639 4.989 4.350 -0.001 0.000 0.297 182 T C -1.419 173.410 174.700 0.215 0.000 1.013 182 T CA -0.681 61.501 62.100 0.138 0.000 0.990 182 T CB 1.022 69.950 68.868 0.100 0.000 1.023 182 T HN 0.474 nan 8.240 nan 0.000 0.447 183 L N 0.511 121.910 121.223 0.292 0.000 2.403 183 L HA 1.048 5.387 4.340 -0.001 0.000 0.253 183 L C -0.472 176.533 176.870 0.225 0.000 1.045 183 L CA -0.975 54.016 54.840 0.251 0.000 0.845 183 L CB 1.566 43.792 42.059 0.278 0.000 1.447 183 L HN 0.636 nan 8.230 nan 0.000 0.411 184 S N -0.678 115.171 115.700 0.248 0.000 2.632 184 S HA 0.898 5.368 4.470 -0.001 0.000 0.289 184 S C -0.697 174.151 174.600 0.413 0.000 1.115 184 S CA -0.509 57.849 58.200 0.263 0.000 0.889 184 S CB 1.473 64.776 63.200 0.171 0.000 1.116 184 S HN 1.059 nan 8.310 nan 0.000 0.486 185 S N 0.866 116.808 115.700 0.404 0.000 2.571 185 S HA 0.729 5.199 4.470 -0.001 0.000 0.284 185 S C -0.764 174.118 174.600 0.470 0.000 1.128 185 S CA -0.523 57.957 58.200 0.467 0.000 0.970 185 S CB 1.141 64.631 63.200 0.482 0.000 1.039 185 S HN 1.233 nan 8.310 nan 0.000 0.485 186 S N 2.890 118.791 115.700 0.334 0.000 2.549 186 S HA 0.844 5.314 4.470 -0.001 0.000 0.297 186 S C -0.734 173.731 174.600 -0.227 0.000 1.115 186 S CA -0.715 57.549 58.200 0.106 0.000 1.059 186 S CB 1.623 64.943 63.200 0.200 0.000 1.046 186 S HN 0.842 nan 8.310 nan 0.000 0.506 187 V N 2.082 121.665 119.914 -0.552 0.000 2.638 187 V HA 0.680 4.800 4.120 -0.001 0.000 0.306 187 V C -0.948 174.873 176.094 -0.456 0.000 1.052 187 V CA -0.182 61.678 62.300 -0.733 0.000 0.885 187 V CB 2.250 33.183 31.823 -1.482 0.000 0.999 187 V HN 1.142 nan 8.190 nan 0.000 0.424 188 T N 6.299 120.669 114.554 -0.306 0.000 2.779 188 T HA 0.707 5.057 4.350 -0.001 0.000 0.280 188 T C -0.513 174.084 174.700 -0.172 0.000 0.987 188 T CA -0.343 61.638 62.100 -0.199 0.000 0.966 188 T CB 1.309 70.111 68.868 -0.110 0.000 0.933 188 T HN 1.084 nan 8.240 nan 0.000 0.442 189 V N 1.147 120.978 119.914 -0.137 0.000 3.078 189 V HA 0.793 4.912 4.120 -0.001 0.000 0.311 189 V C -3.165 172.919 176.094 -0.017 0.000 1.138 189 V CA -3.448 58.809 62.300 -0.072 0.000 1.007 189 V CB 1.807 33.597 31.823 -0.054 0.000 1.045 189 V HN 0.460 nan 8.190 nan 0.000 0.432 190 P HA 0.239 nan 4.420 nan 0.000 0.268 190 P C 0.742 178.084 177.300 0.071 0.000 1.204 190 P CA 0.289 63.407 63.100 0.031 0.000 0.768 190 P CB 0.823 32.540 31.700 0.027 0.000 0.842 191 S N 1.118 116.862 115.700 0.072 0.000 2.469 191 S HA -0.133 4.337 4.470 -0.001 0.000 0.238 191 S C 1.767 176.429 174.600 0.104 0.000 0.998 191 S CA 1.548 59.815 58.200 0.112 0.000 0.957 191 S CB -0.684 62.567 63.200 0.086 0.000 0.764 191 S HN 0.658 nan 8.310 nan 0.000 0.514 192 S N 1.720 117.462 115.700 0.071 0.000 2.414 192 S HA -0.110 4.359 4.470 -0.001 0.000 0.227 192 S C 2.052 176.688 174.600 0.061 0.000 1.022 192 S CA 1.271 59.502 58.200 0.051 0.000 0.958 192 S CB -1.046 62.174 63.200 0.034 0.000 0.797 192 S HN 0.678 nan 8.310 nan 0.000 0.493 193 T N -3.461 111.148 114.554 0.091 0.000 2.985 193 T HA 0.049 4.399 4.350 -0.001 0.000 0.266 193 T C 0.100 174.905 174.700 0.175 0.000 1.076 193 T CA 0.123 62.288 62.100 0.107 0.000 1.135 193 T CB -0.430 68.501 68.868 0.104 0.000 0.890 193 T HN 0.599 nan 8.240 nan 0.000 0.480 194 W N 2.366 123.669 121.300 0.005 0.000 2.785 194 W HA 0.535 5.195 4.660 -0.001 0.000 0.333 194 W C -2.589 173.937 176.519 0.012 0.000 1.062 194 W CA -2.436 54.917 57.345 0.012 0.000 1.233 194 W CB 2.201 31.667 29.460 0.010 0.000 1.413 194 W HN -0.166 nan 8.180 nan 0.000 0.489 195 P HA 0.016 nan 4.420 nan 0.000 0.258 195 P C 1.142 178.113 177.300 -0.548 0.000 1.416 195 P CA 0.554 62.828 63.100 -1.377 0.000 0.927 195 P CB 0.264 30.979 31.700 -1.642 0.000 1.444 196 S N -0.802 114.742 115.700 -0.260 0.000 2.399 196 S HA -0.107 4.362 4.470 -0.001 0.000 0.231 196 S C 0.696 175.244 174.600 -0.085 0.000 1.022 196 S CA 0.697 58.816 58.200 -0.135 0.000 0.983 196 S CB -0.616 62.545 63.200 -0.065 0.000 0.803 196 S HN 0.248 nan 8.310 nan 0.000 0.480 197 E N 1.297 121.472 120.200 -0.042 0.000 2.227 197 E HA 0.415 4.764 4.350 -0.001 0.000 0.268 197 E C -0.801 175.846 176.600 0.079 0.000 0.907 197 E CA -0.637 55.777 56.400 0.023 0.000 0.786 197 E CB 1.775 31.511 29.700 0.060 0.000 1.191 197 E HN 0.391 nan 8.360 nan 0.000 0.411 198 T N -1.023 113.589 114.554 0.097 0.000 2.814 198 T HA 0.326 4.675 4.350 -0.001 0.000 0.297 198 T C 0.045 174.896 174.700 0.253 0.000 0.956 198 T CA -0.691 61.506 62.100 0.163 0.000 1.123 198 T CB 0.328 69.261 68.868 0.109 0.000 0.902 198 T HN 0.093 nan 8.240 nan 0.000 0.528 199 V N 3.773 123.925 119.914 0.397 0.000 2.532 199 V HA 0.801 4.921 4.120 -0.001 0.000 0.295 199 V C 0.555 176.851 176.094 0.337 0.000 1.041 199 V CA -0.611 61.906 62.300 0.362 0.000 0.926 199 V CB 1.709 33.721 31.823 0.316 0.000 0.992 199 V HN 1.199 nan 8.190 nan 0.000 0.457 200 T N 3.092 117.830 114.554 0.306 0.000 3.172 200 T HA 0.349 4.699 4.350 -0.001 0.000 0.320 200 T C -0.571 174.070 174.700 -0.099 0.000 1.085 200 T CA -0.609 61.565 62.100 0.123 0.000 1.052 200 T CB 0.713 69.621 68.868 0.068 0.000 1.107 200 T HN 1.091 nan 8.240 nan 0.000 0.458 201 c N 4.649 122.961 118.600 -0.481 0.000 2.388 201 c HA 0.735 5.304 4.570 -0.001 0.000 0.362 201 c C 0.121 173.915 174.090 -0.494 0.000 1.266 201 c CA -0.923 54.814 56.329 -0.985 0.000 2.028 201 c CB -0.598 41.004 42.510 -1.514 0.000 2.440 201 c HN 0.856 nan 8.230 nan 0.000 0.547 202 N N 2.471 120.914 118.700 -0.430 0.000 2.417 202 N HA 0.536 5.276 4.740 -0.001 0.000 0.274 202 N C -1.338 174.029 175.510 -0.239 0.000 0.987 202 N CA -0.348 52.553 53.050 -0.248 0.000 0.912 202 N CB 2.162 40.553 38.487 -0.160 0.000 1.177 202 N HN 0.610 nan 8.380 nan 0.000 0.490 203 V N 1.127 120.924 119.914 -0.195 0.000 2.487 203 V HA 0.630 4.750 4.120 -0.001 0.000 0.298 203 V C -0.276 175.740 176.094 -0.130 0.000 1.028 203 V CA -0.797 61.395 62.300 -0.180 0.000 0.860 203 V CB 1.453 33.154 31.823 -0.204 0.000 0.991 203 V HN 0.795 nan 8.190 nan 0.000 0.427 204 A N 3.231 125.985 122.820 -0.111 0.000 2.318 204 A HA 0.686 5.006 4.320 -0.001 0.000 0.317 204 A C -0.586 176.975 177.584 -0.038 0.000 1.159 204 A CA -0.457 51.538 52.037 -0.070 0.000 0.799 204 A CB 0.627 19.588 19.000 -0.065 0.000 1.194 204 A HN 0.977 nan 8.150 nan 0.000 0.479 205 H N 5.610 124.599 119.070 -0.135 0.000 2.791 205 H HA 0.263 4.819 4.556 -0.001 0.000 0.272 205 H C -2.095 173.191 175.328 -0.070 0.000 1.188 205 H CA -1.924 54.047 56.048 -0.130 0.000 1.436 205 H CB 1.663 31.339 29.762 -0.144 0.000 1.467 205 H HN 0.467 nan 8.280 nan 0.000 0.500 206 P HA -0.134 nan 4.420 nan 0.000 0.218 206 P C 1.356 178.505 177.300 -0.251 0.000 1.148 206 P CA 1.193 64.179 63.100 -0.190 0.000 0.822 206 P CB 0.215 31.832 31.700 -0.139 0.000 0.784 207 A N 0.662 123.200 122.820 -0.470 0.000 2.019 207 A HA -0.125 4.195 4.320 -0.001 0.000 0.219 207 A C 2.111 179.585 177.584 -0.184 0.000 1.164 207 A CA 2.128 53.960 52.037 -0.341 0.000 0.644 207 A CB -1.184 17.581 19.000 -0.392 0.000 0.805 207 A HN 0.410 nan 8.150 nan 0.000 0.449 208 S N -2.156 113.444 115.700 -0.166 0.000 2.593 208 S HA 0.314 4.784 4.470 -0.001 0.000 0.236 208 S C 0.408 175.024 174.600 0.026 0.000 0.991 208 S CA 0.583 58.814 58.200 0.052 0.000 0.963 208 S CB -0.287 63.071 63.200 0.263 0.000 0.865 208 S HN 0.717 nan 8.310 nan 0.000 0.488 209 S N 1.225 116.907 115.700 -0.029 0.000 3.628 209 S HA -0.126 4.343 4.470 -0.001 0.000 0.373 209 S C -0.099 174.501 174.600 -0.000 0.000 0.968 209 S CA 0.888 59.076 58.200 -0.020 0.000 1.215 209 S CB -2.221 60.972 63.200 -0.012 0.000 0.912 209 S HN 0.764 nan 8.310 nan 0.000 0.495 210 T N 2.304 116.865 114.554 0.012 0.000 2.770 210 T HA 0.458 4.808 4.350 -0.001 0.000 0.283 210 T C -0.035 174.656 174.700 -0.014 0.000 0.988 210 T CA -0.597 61.513 62.100 0.016 0.000 0.957 210 T CB 1.333 70.235 68.868 0.056 0.000 0.930 210 T HN 0.215 nan 8.240 nan 0.000 0.443 211 K N 2.881 123.265 120.400 -0.027 0.000 2.572 211 K HA 0.551 4.870 4.320 -0.001 0.000 0.244 211 K C -0.764 175.805 176.600 -0.052 0.000 0.965 211 K CA -0.717 55.544 56.287 -0.044 0.000 0.943 211 K CB 1.561 34.038 32.500 -0.038 0.000 1.154 211 K HN 0.527 nan 8.250 nan 0.000 0.447 212 V N -0.614 119.256 119.914 -0.074 0.000 2.540 212 V HA 0.564 4.684 4.120 -0.001 0.000 0.302 212 V C -0.893 175.142 176.094 -0.099 0.000 1.035 212 V CA -0.841 61.411 62.300 -0.080 0.000 0.873 212 V CB 1.956 33.723 31.823 -0.093 0.000 0.992 212 V HN 0.454 nan 8.190 nan 0.000 0.428 213 D N 3.742 124.094 120.400 -0.079 0.000 2.278 213 D HA 0.549 5.189 4.640 -0.001 0.000 0.245 213 D C -0.553 175.708 176.300 -0.066 0.000 1.052 213 D CA -0.316 53.633 54.000 -0.084 0.000 0.834 213 D CB 2.083 42.851 40.800 -0.054 0.000 1.194 213 D HN 0.520 nan 8.370 nan 0.000 0.481 214 K N 1.797 122.148 120.400 -0.082 0.000 2.502 214 K HA 0.256 4.576 4.320 -0.001 0.000 0.254 214 K C -0.196 176.408 176.600 0.007 0.000 0.947 214 K CA -0.658 55.609 56.287 -0.034 0.000 0.834 214 K CB 2.648 35.122 32.500 -0.044 0.000 1.112 214 K HN 0.267 nan 8.250 nan 0.000 0.427 215 K N 3.520 123.955 120.400 0.058 0.000 2.298 215 K HA 0.204 4.524 4.320 -0.001 0.000 0.280 215 K C -0.001 176.707 176.600 0.181 0.000 1.032 215 K CA -0.525 55.835 56.287 0.122 0.000 0.958 215 K CB 0.556 33.124 32.500 0.113 0.000 0.978 215 K HN 0.381 nan 8.250 nan 0.000 0.472 216 I N 5.861 126.598 120.570 0.278 0.000 2.329 216 I HA 0.084 4.254 4.170 -0.001 0.000 0.295 216 I C -0.236 176.185 176.117 0.508 0.000 1.109 216 I CA -0.279 61.223 61.300 0.337 0.000 1.297 216 I CB 0.238 38.400 38.000 0.271 0.000 1.433 216 I HN 0.281 nan 8.210 nan 0.000 0.509 217 V N 8.977 129.107 119.914 0.360 0.000 2.483 217 V HA 0.407 4.526 4.120 -0.001 0.000 0.295 217 V C -1.828 174.457 176.094 0.318 0.000 1.035 217 V CA -1.531 60.943 62.300 0.290 0.000 0.896 217 V CB 1.700 33.615 31.823 0.153 0.000 0.986 217 V HN 0.581 nan 8.190 nan 0.000 0.447 218 P HA 0.262 nan 4.420 nan 0.000 0.269 218 P C -0.334 177.049 177.300 0.138 0.000 1.209 218 P CA -0.282 62.960 63.100 0.236 0.000 0.776 218 P CB 0.850 32.582 31.700 0.053 0.000 0.876 219 R N 0.000 120.580 120.500 0.134 0.000 2.786 219 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 219 R CA 0.000 56.153 56.100 0.088 0.000 0.921 219 R CB 0.000 30.348 30.300 0.080 0.000 0.687 219 R HN 0.000 nan 8.270 nan 0.000 0.535