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 2a6i_1_B DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LVRAGSSVKM ScKASGYTFT SYGINWVKQR PGQGLEWIGY DATA SEQUENCE INPGNGYTKY NEKFKGKTTL TVDKSSSTAY MQLRSLTSED SAVYFcARSV DATA SEQUENCE YYGGSYYFDY WGQGTTLTVS SAKTTPPSVY PLAPGSAXXX NSMVTLGcLV DATA SEQUENCE KGYFPEPVTV TWNSGSLSSG VHTFPAVLQS DLYTLSSSVT VPSSPRPSET DATA SEQUENCE VTcNVAHPAS STKVDKKIVP RD 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 0.000 176.557 176.600 -0.072 0.000 1.382 1 E CA 0.000 56.386 56.400 -0.024 0.000 0.976 1 E CB 0.000 29.704 29.700 0.006 0.000 0.812 2 V N 3.290 123.066 119.914 -0.230 0.000 2.599 2 V HA 0.107 4.282 4.120 0.091 0.000 0.300 2 V C 0.213 176.175 176.094 -0.220 0.000 1.034 2 V CA 0.822 62.924 62.300 -0.330 0.000 1.115 2 V CB 1.032 32.211 31.823 -1.074 0.000 0.934 2 V HN 0.664 nan 8.190 nan 0.000 0.485 3 Q N 4.210 123.996 119.800 -0.022 0.000 2.418 3 Q HA 0.674 5.068 4.340 0.091 0.000 0.282 3 Q C -1.645 174.401 176.000 0.076 0.000 1.044 3 Q CA -0.520 55.301 55.803 0.030 0.000 0.813 3 Q CB 2.020 30.772 28.738 0.024 0.000 1.428 3 Q HN 0.644 nan 8.270 nan 0.000 0.402 4 L N 3.204 124.472 121.223 0.074 0.000 2.485 4 L HA 0.444 4.838 4.340 0.091 0.000 0.260 4 L C -1.071 175.817 176.870 0.030 0.000 0.998 4 L CA -0.598 54.275 54.840 0.054 0.000 0.883 4 L CB 1.964 44.058 42.059 0.057 0.000 1.196 4 L HN 0.573 nan 8.230 nan 0.000 0.443 5 Q N 2.697 122.497 119.800 0.001 0.000 2.322 5 Q HA 0.341 4.736 4.340 0.091 0.000 0.256 5 Q C -0.605 175.382 176.000 -0.020 0.000 0.960 5 Q CA 0.043 55.844 55.803 -0.003 0.000 0.934 5 Q CB 1.453 30.184 28.738 -0.012 0.000 1.200 5 Q HN 0.422 nan 8.270 nan 0.000 0.435 6 Q N 0.571 120.366 119.800 -0.009 0.000 2.199 6 Q HA 0.456 4.851 4.340 0.091 0.000 0.232 6 Q C -0.132 175.869 176.000 0.003 0.000 0.969 6 Q CA -0.644 55.154 55.803 -0.008 0.000 0.925 6 Q CB 1.129 29.863 28.738 -0.008 0.000 1.198 6 Q HN 0.583 nan 8.270 nan 0.000 0.494 7 S N -0.123 115.589 115.700 0.021 0.000 2.587 7 S HA 0.207 4.731 4.470 0.091 0.000 0.260 7 S C 0.310 174.922 174.600 0.019 0.000 1.353 7 S CA -0.392 57.819 58.200 0.019 0.000 0.995 7 S CB 0.269 63.491 63.200 0.036 0.000 0.912 7 S HN 0.681 nan 8.310 nan 0.000 0.568 8 G N -0.349 108.461 108.800 0.016 0.000 2.562 8 G HA2 0.517 4.531 3.960 0.091 0.000 0.275 8 G HA3 0.517 4.531 3.960 0.091 0.000 0.275 8 G C -0.039 174.875 174.900 0.022 0.000 1.196 8 G CA -0.439 44.669 45.100 0.013 0.000 0.908 8 G HN 0.967 nan 8.290 nan 0.000 0.524 9 A N 0.191 123.021 122.820 0.017 0.000 2.561 9 A HA 0.389 4.763 4.320 0.091 0.000 0.234 9 A C 0.480 178.090 177.584 0.044 0.000 1.055 9 A CA 0.395 52.449 52.037 0.028 0.000 0.756 9 A CB 0.158 19.165 19.000 0.011 0.000 0.986 9 A HN 0.583 nan 8.150 nan 0.000 0.505 10 E N 0.289 120.529 120.200 0.067 0.000 2.244 10 E HA 0.610 5.015 4.350 0.091 0.000 0.266 10 E C -1.596 175.070 176.600 0.110 0.000 0.914 10 E CA -0.704 55.742 56.400 0.077 0.000 0.794 10 E CB 2.200 31.941 29.700 0.069 0.000 1.210 10 E HN 0.508 nan 8.360 nan 0.000 0.414 11 L N 2.145 123.440 121.223 0.121 0.000 2.404 11 L HA 0.365 4.759 4.340 0.091 0.000 0.272 11 L C -1.154 175.794 176.870 0.131 0.000 0.980 11 L CA -0.655 54.292 54.840 0.178 0.000 0.836 11 L CB 1.636 43.833 42.059 0.230 0.000 1.238 11 L HN 0.354 nan 8.230 nan 0.000 0.408 12 V N 1.174 121.157 119.914 0.114 0.000 3.087 12 V HA 0.641 4.815 4.120 0.091 0.000 0.306 12 V C -0.595 175.524 176.094 0.042 0.000 1.187 12 V CA -1.003 61.337 62.300 0.066 0.000 0.999 12 V CB 1.861 33.712 31.823 0.048 0.000 1.049 12 V HN 0.731 nan 8.190 nan 0.000 0.431 13 R N 1.923 122.433 120.500 0.017 0.000 2.594 13 R HA 0.647 5.041 4.340 0.091 0.000 0.272 13 R C 0.361 176.661 176.300 0.001 0.000 1.074 13 R CA 0.525 56.623 56.100 -0.003 0.000 1.105 13 R CB 1.452 31.745 30.300 -0.012 0.000 1.008 13 R HN 1.261 nan 8.270 nan 0.000 0.472 14 A N 1.459 124.275 122.820 -0.006 0.000 2.445 14 A HA 0.405 4.780 4.320 0.091 0.000 0.242 14 A C 1.171 178.751 177.584 -0.007 0.000 1.075 14 A CA 0.665 52.701 52.037 -0.001 0.000 0.777 14 A CB 0.116 19.112 19.000 -0.005 0.000 1.013 14 A HN 0.987 nan 8.150 nan 0.000 0.493 15 G N 0.493 109.289 108.800 -0.006 0.000 2.217 15 G HA2 -0.209 3.806 3.960 0.091 0.000 0.246 15 G HA3 -0.209 3.806 3.960 0.091 0.000 0.246 15 G C 0.776 175.668 174.900 -0.013 0.000 0.990 15 G CA 0.700 45.793 45.100 -0.011 0.000 0.627 15 G HN 1.252 nan 8.290 nan 0.000 0.522 16 S N -0.463 115.231 115.700 -0.009 0.000 2.666 16 S HA 0.851 5.376 4.470 0.091 0.000 0.279 16 S C 0.649 175.240 174.600 -0.016 0.000 1.149 16 S CA 0.746 58.939 58.200 -0.011 0.000 1.020 16 S CB 1.206 64.403 63.200 -0.005 0.000 1.127 16 S HN 1.631 nan 8.310 nan 0.000 0.537 17 S N -0.574 115.113 115.700 -0.021 0.000 2.704 17 S HA 0.857 5.382 4.470 0.091 0.000 0.296 17 S C -1.029 173.551 174.600 -0.032 0.000 1.138 17 S CA -0.692 57.488 58.200 -0.034 0.000 0.875 17 S CB 1.370 64.543 63.200 -0.045 0.000 1.151 17 S HN 0.826 nan 8.310 nan 0.000 0.500 18 V N -0.094 119.788 119.914 -0.053 0.000 3.120 18 V HA 0.732 4.907 4.120 0.091 0.000 0.303 18 V C -1.946 174.103 176.094 -0.075 0.000 1.238 18 V CA -0.672 61.599 62.300 -0.048 0.000 1.008 18 V CB 2.252 34.052 31.823 -0.038 0.000 1.064 18 V HN 1.105 nan 8.190 nan 0.000 0.434 19 K N 6.393 126.768 120.400 -0.041 0.000 2.559 19 K HA 0.629 5.003 4.320 0.091 0.000 0.249 19 K C -0.495 176.112 176.600 0.013 0.000 0.958 19 K CA -0.630 55.641 56.287 -0.027 0.000 0.901 19 K CB 1.288 33.801 32.500 0.021 0.000 1.124 19 K HN 0.833 nan 8.250 nan 0.000 0.437 20 M N 0.317 119.891 119.600 -0.043 0.000 2.471 20 M HA 0.526 5.060 4.480 0.091 0.000 0.309 20 M C -0.459 175.871 176.300 0.050 0.000 1.186 20 M CA -0.515 54.796 55.300 0.020 0.000 1.008 20 M CB 1.686 34.314 32.600 0.046 0.000 1.551 20 M HN 0.168 nan 8.290 nan 0.000 0.477 21 S N 0.025 115.756 115.700 0.051 0.000 2.704 21 S HA 0.705 5.230 4.470 0.091 0.000 0.305 21 S C -1.304 173.327 174.600 0.051 0.000 1.107 21 S CA -0.712 57.441 58.200 -0.078 0.000 0.993 21 S CB 1.897 64.972 63.200 -0.209 0.000 1.110 21 S HN 0.836 nan 8.310 nan 0.000 0.534 22 c N 2.536 121.101 118.600 -0.059 0.000 3.102 22 c HA 0.440 5.065 4.570 0.091 0.000 0.363 22 c C -0.867 173.166 174.090 -0.095 0.000 1.048 22 c CA -0.718 55.578 56.329 -0.055 0.000 1.330 22 c CB -0.677 41.784 42.510 -0.080 0.000 1.771 22 c HN 0.909 nan 8.230 nan 0.000 0.526 23 K N 3.508 123.837 120.400 -0.119 0.000 2.227 23 K HA 0.718 5.092 4.320 0.091 0.000 0.280 23 K C 0.128 176.650 176.600 -0.129 0.000 1.041 23 K CA 0.033 56.217 56.287 -0.171 0.000 0.905 23 K CB 1.413 33.821 32.500 -0.153 0.000 1.068 23 K HN 0.816 nan 8.250 nan 0.000 0.470 24 A N 2.292 124.985 122.820 -0.211 0.000 2.312 24 A HA 0.640 5.014 4.320 0.091 0.000 0.328 24 A C -0.570 176.867 177.584 -0.245 0.000 1.158 24 A CA -0.472 51.493 52.037 -0.120 0.000 0.821 24 A CB 1.060 20.067 19.000 0.012 0.000 1.170 24 A HN 0.781 nan 8.150 nan 0.000 0.490 25 S N -0.441 115.167 115.700 -0.153 0.000 2.705 25 S HA 0.708 5.232 4.470 0.091 0.000 0.280 25 S C 0.602 175.168 174.600 -0.055 0.000 1.174 25 S CA 0.181 58.288 58.200 -0.155 0.000 0.823 25 S CB 0.843 63.992 63.200 -0.085 0.000 1.162 25 S HN 2.607 nan 8.310 nan 0.000 0.487 26 G N -0.128 108.651 108.800 -0.035 0.000 2.175 26 G HA2 -0.159 3.855 3.960 0.091 0.000 0.265 26 G HA3 -0.159 3.855 3.960 0.091 0.000 0.265 26 G C -0.164 174.822 174.900 0.142 0.000 0.979 26 G CA 1.522 46.647 45.100 0.042 0.000 0.663 26 G HN 2.128 nan 8.290 nan 0.000 0.533 27 Y N -3.752 116.536 120.300 -0.019 0.000 2.779 27 Y HA 0.635 5.240 4.550 0.091 0.000 0.340 27 Y C -0.149 175.829 175.900 0.130 0.000 1.252 27 Y CA -0.824 57.295 58.100 0.032 0.000 1.072 27 Y CB 0.197 38.612 38.460 -0.076 0.000 1.343 27 Y HN 0.144 nan 8.280 nan 0.000 0.450 28 T N 3.611 118.359 114.554 0.322 0.000 2.776 28 T HA 0.086 4.491 4.350 0.091 0.000 0.292 28 T C 0.522 175.412 174.700 0.317 0.000 0.921 28 T CA -0.061 62.181 62.100 0.236 0.000 1.038 28 T CB -0.236 68.778 68.868 0.243 0.000 0.910 28 T HN 0.597 nan 8.240 nan 0.000 0.536 29 F N 4.052 123.921 119.950 -0.135 0.000 2.115 29 F HA -0.221 4.360 4.527 0.091 0.000 0.300 29 F C 2.579 178.470 175.800 0.152 0.000 1.092 29 F CA 2.242 60.196 58.000 -0.076 0.000 1.245 29 F CB -0.717 38.202 39.000 -0.135 0.000 0.995 29 F HN 0.610 nan 8.300 nan 0.000 0.481 30 T N -3.541 111.056 114.554 0.073 0.000 3.055 30 T HA -0.043 4.361 4.350 0.091 0.000 0.265 30 T C 1.864 176.553 174.700 -0.018 0.000 1.111 30 T CA 1.052 63.124 62.100 -0.046 0.000 1.118 30 T CB -0.594 68.286 68.868 0.021 0.000 0.909 30 T HN 0.193 nan 8.240 nan 0.000 0.501 31 S N 0.461 116.189 115.700 0.047 0.000 2.603 31 S HA 0.268 4.793 4.470 0.091 0.000 0.220 31 S C -0.659 173.704 174.600 -0.395 0.000 0.967 31 S CA -0.250 57.851 58.200 -0.164 0.000 0.920 31 S CB -0.338 62.728 63.200 -0.225 0.000 0.773 31 S HN 0.674 nan 8.310 nan 0.000 0.529 32 Y N -0.444 119.903 120.300 0.079 0.000 2.571 32 Y HA 0.602 5.207 4.550 0.091 0.000 0.341 32 Y C 0.491 176.401 175.900 0.017 0.000 1.076 32 Y CA -1.360 56.780 58.100 0.067 0.000 1.029 32 Y CB 0.840 39.355 38.460 0.092 0.000 1.308 32 Y HN -0.014 nan 8.280 nan 0.000 0.461 33 G N 1.698 110.623 108.800 0.207 0.000 2.477 33 G HA2 0.641 4.655 3.960 0.091 0.000 0.304 33 G HA3 0.641 4.655 3.960 0.091 0.000 0.304 33 G C -1.185 173.807 174.900 0.154 0.000 1.175 33 G CA -0.578 44.650 45.100 0.213 0.000 0.907 33 G HN 0.392 nan 8.290 nan 0.000 0.509 34 I N 1.215 121.880 120.570 0.158 0.000 2.418 34 I HA 0.288 4.513 4.170 0.091 0.000 0.287 34 I C -0.829 175.330 176.117 0.070 0.000 1.008 34 I CA -0.961 60.363 61.300 0.040 0.000 1.104 34 I CB 1.423 39.460 38.000 0.062 0.000 1.264 34 I HN 0.364 nan 8.210 nan 0.000 0.438 35 N N 5.107 123.710 118.700 -0.163 0.000 2.430 35 N HA 0.559 5.354 4.740 0.091 0.000 0.298 35 N C -1.456 173.802 175.510 -0.419 0.000 1.130 35 N CA -0.356 52.606 53.050 -0.147 0.000 0.894 35 N CB 1.348 39.661 38.487 -0.290 0.000 1.209 35 N HN 0.343 nan 8.380 nan 0.000 0.503 36 W N 0.506 121.591 121.300 -0.359 0.000 2.656 36 W HA 0.623 5.337 4.660 0.090 0.000 0.327 36 W C -0.954 175.395 176.519 -0.282 0.000 1.041 36 W CA -0.630 56.550 57.345 -0.275 0.000 1.229 36 W CB 1.135 30.453 29.460 -0.237 0.000 1.397 36 W HN 0.015 nan 8.180 nan 0.000 0.479 37 V N 3.272 123.243 119.914 0.095 0.000 2.680 37 V HA 0.496 4.670 4.120 0.091 0.000 0.309 37 V C -0.303 175.962 176.094 0.285 0.000 1.052 37 V CA -1.525 60.877 62.300 0.170 0.000 0.908 37 V CB 1.781 33.746 31.823 0.238 0.000 1.001 37 V HN 0.422 nan 8.190 nan 0.000 0.431 38 K N 3.261 123.758 120.400 0.161 0.000 2.207 38 K HA 0.664 5.038 4.320 0.091 0.000 0.255 38 K C -1.000 175.651 176.600 0.086 0.000 0.941 38 K CA -0.614 55.676 56.287 0.005 0.000 0.825 38 K CB 1.884 34.343 32.500 -0.068 0.000 1.119 38 K HN 0.783 nan 8.250 nan 0.000 0.430 39 Q N 3.997 123.799 119.800 0.003 0.000 2.275 39 Q HA 0.300 4.695 4.340 0.091 0.000 0.266 39 Q C -1.524 174.487 176.000 0.019 0.000 1.002 39 Q CA -0.716 55.150 55.803 0.104 0.000 0.761 39 Q CB 1.450 30.358 28.738 0.283 0.000 1.255 39 Q HN 0.576 nan 8.270 nan 0.000 0.446 40 R N 4.078 124.607 120.500 0.048 0.000 2.460 40 R HA 0.324 4.719 4.340 0.091 0.000 0.303 40 R C -1.869 174.469 176.300 0.063 0.000 0.968 40 R CA -1.936 54.190 56.100 0.044 0.000 0.889 40 R CB 1.049 31.385 30.300 0.060 0.000 1.123 40 R HN 0.485 nan 8.270 nan 0.000 0.455 41 P HA -0.245 nan 4.420 nan 0.000 0.226 41 P C 0.616 177.953 177.300 0.062 0.000 1.154 41 P CA 1.421 64.559 63.100 0.064 0.000 0.901 41 P CB 0.037 31.777 31.700 0.066 0.000 0.788 42 G N -0.553 108.284 108.800 0.062 0.000 2.819 42 G HA2 0.263 4.278 3.960 0.091 0.000 0.272 42 G HA3 0.263 4.278 3.960 0.091 0.000 0.272 42 G C 0.288 175.227 174.900 0.065 0.000 0.701 42 G CA 0.293 45.429 45.100 0.060 0.000 2.095 42 G HN 0.623 nan 8.290 nan 0.000 0.577 43 Q N -0.580 119.257 119.800 0.061 0.000 2.981 43 Q HA 0.362 4.757 4.340 0.091 0.000 0.350 43 Q C 1.088 177.132 176.000 0.074 0.000 1.483 43 Q CA 1.626 57.465 55.803 0.061 0.000 0.661 43 Q CB -0.604 28.163 28.738 0.047 0.000 1.349 43 Q HN 2.789 nan 8.270 nan 0.000 0.598 44 G N -0.694 108.153 108.800 0.078 0.000 2.515 44 G HA2 0.413 4.428 3.960 0.091 0.000 0.686 44 G HA3 0.413 4.428 3.960 0.091 0.000 0.686 44 G C -0.738 174.240 174.900 0.129 0.000 1.274 44 G CA -0.460 44.700 45.100 0.099 0.000 0.874 44 G HN 1.624 nan 8.290 nan 0.000 0.631 45 L N 0.516 121.836 121.223 0.163 0.000 2.385 45 L HA 0.592 4.987 4.340 0.091 0.000 0.273 45 L C 0.210 177.236 176.870 0.259 0.000 0.990 45 L CA -0.777 54.191 54.840 0.212 0.000 0.821 45 L CB 2.157 44.359 42.059 0.237 0.000 1.279 45 L HN 0.637 nan 8.230 nan 0.000 0.412 46 E N 1.530 121.891 120.200 0.270 0.000 2.191 46 E HA 0.158 4.563 4.350 0.091 0.000 0.278 46 E C -1.506 175.282 176.600 0.314 0.000 0.972 46 E CA -0.722 55.877 56.400 0.331 0.000 0.804 46 E CB 2.142 32.094 29.700 0.419 0.000 1.110 46 E HN 0.392 nan 8.360 nan 0.000 0.394 47 W N 4.944 126.368 121.300 0.206 0.000 2.345 47 W HA 0.230 4.944 4.660 0.091 0.000 0.308 47 W C 0.034 176.624 176.519 0.120 0.000 1.273 47 W CA -0.174 57.265 57.345 0.156 0.000 1.243 47 W CB 0.275 29.859 29.460 0.206 0.000 1.260 47 W HN 0.629 nan 8.180 nan 0.000 0.509 48 I N 4.441 124.653 120.570 -0.596 0.000 2.385 48 I HA 0.260 4.484 4.170 0.091 0.000 0.244 48 I C 1.478 177.130 176.117 -0.776 0.000 1.089 48 I CA 1.139 62.028 61.300 -0.685 0.000 1.410 48 I CB -0.389 37.217 38.000 -0.657 0.000 1.117 48 I HN 0.544 nan 8.210 nan 0.000 0.429 49 G N -1.218 106.825 108.800 -1.263 0.000 2.342 49 G HA2 0.362 4.376 3.960 0.091 0.000 0.297 49 G HA3 0.362 4.376 3.960 0.091 0.000 0.297 49 G C -2.279 172.204 174.900 -0.695 0.000 1.313 49 G CA -0.395 43.969 45.100 -1.227 0.000 0.830 49 G HN -0.025 nan 8.290 nan 0.000 0.506 50 Y N -0.408 119.658 120.300 -0.390 0.000 2.534 50 Y HA 0.849 5.453 4.550 0.091 0.000 0.345 50 Y C -1.497 174.316 175.900 -0.145 0.000 1.031 50 Y CA -1.655 56.427 58.100 -0.031 0.000 1.022 50 Y CB 1.933 40.605 38.460 0.353 0.000 1.292 50 Y HN 0.812 nan 8.280 nan 0.000 0.459 51 I N 4.830 124.994 120.570 -0.677 0.000 2.619 51 I HA 0.421 4.646 4.170 0.091 0.000 0.292 51 I C -1.778 174.039 176.117 -0.500 0.000 1.100 51 I CA -0.777 60.082 61.300 -0.735 0.000 1.043 51 I CB 1.721 39.549 38.000 -0.288 0.000 1.239 51 I HN 0.812 nan 8.210 nan 0.000 0.420 52 N N 8.188 126.652 118.700 -0.393 0.000 2.485 52 N HA 0.430 5.225 4.740 0.091 0.000 0.243 52 N C -2.275 173.183 175.510 -0.087 0.000 0.987 52 N CA -2.453 50.560 53.050 -0.061 0.000 0.940 52 N CB 1.818 40.368 38.487 0.104 0.000 1.122 52 N HN 0.295 nan 8.380 nan 0.000 0.509 53 P HA -0.063 nan 4.420 nan 0.000 0.216 53 P C 1.172 178.418 177.300 -0.091 0.000 1.150 53 P CA 1.222 64.190 63.100 -0.219 0.000 0.843 53 P CB 0.146 31.462 31.700 -0.639 0.000 0.787 54 G N 0.546 109.307 108.800 -0.065 0.000 2.514 54 G HA2 -0.291 3.723 3.960 0.091 0.000 0.217 54 G HA3 -0.291 3.723 3.960 0.091 0.000 0.217 54 G C 1.223 176.125 174.900 0.003 0.000 1.198 54 G CA 1.507 46.596 45.100 -0.018 0.000 0.780 54 G HN 0.366 nan 8.290 nan 0.000 0.565 55 N N -0.649 118.060 118.700 0.015 0.000 2.388 55 N HA 0.277 5.071 4.740 0.091 0.000 0.176 55 N C 1.537 177.071 175.510 0.040 0.000 1.062 55 N CA 1.107 54.177 53.050 0.033 0.000 0.895 55 N CB -0.170 38.345 38.487 0.047 0.000 1.018 55 N HN 0.725 nan 8.380 nan 0.000 0.456 56 G N -0.916 107.896 108.800 0.020 0.000 2.141 56 G HA2 -0.310 3.704 3.960 0.091 0.000 0.231 56 G HA3 -0.310 3.704 3.960 0.091 0.000 0.231 56 G C -0.512 174.377 174.900 -0.019 0.000 0.984 56 G CA 0.017 45.112 45.100 -0.008 0.000 0.660 56 G HN 0.522 nan 8.290 nan 0.000 0.525 57 Y N 2.769 122.996 120.300 -0.121 0.000 2.526 57 Y HA 0.451 5.056 4.550 0.091 0.000 0.330 57 Y C 0.948 176.665 175.900 -0.304 0.000 1.156 57 Y CA 0.622 58.638 58.100 -0.140 0.000 1.419 57 Y CB 0.723 39.135 38.460 -0.079 0.000 1.250 57 Y HN 0.465 nan 8.280 nan 0.000 0.540 58 T N 3.721 117.703 114.554 -0.953 0.000 2.861 58 T HA 0.568 4.972 4.350 0.091 0.000 0.287 58 T C -1.198 172.872 174.700 -1.051 0.000 1.003 58 T CA -1.185 60.346 62.100 -0.948 0.000 0.977 58 T CB 1.861 70.342 68.868 -0.645 0.000 0.996 58 T HN 0.507 nan 8.240 nan 0.000 0.448 59 K N 2.062 121.980 120.400 -0.804 0.000 2.507 59 K HA 0.567 4.941 4.320 0.091 0.000 0.252 59 K C -2.036 174.377 176.600 -0.311 0.000 0.943 59 K CA -0.798 55.310 56.287 -0.298 0.000 0.808 59 K CB 0.811 33.436 32.500 0.209 0.000 1.142 59 K HN 0.714 nan 8.250 nan 0.000 0.426 60 Y N 1.369 121.680 120.300 0.019 0.000 2.534 60 Y HA 0.424 5.028 4.550 0.091 0.000 0.329 60 Y C 0.528 176.502 175.900 0.124 0.000 1.154 60 Y CA -0.844 57.242 58.100 -0.022 0.000 1.192 60 Y CB 1.305 39.743 38.460 -0.036 0.000 1.275 60 Y HN 0.564 nan 8.280 nan 0.000 0.491 61 N N 1.636 120.503 118.700 0.278 0.000 2.414 61 N HA 0.027 4.821 4.740 0.091 0.000 0.256 61 N C 0.816 176.505 175.510 0.298 0.000 1.029 61 N CA -0.018 53.257 53.050 0.375 0.000 0.948 61 N CB 1.048 39.798 38.487 0.438 0.000 1.102 61 N HN 0.716 nan 8.380 nan 0.000 0.496 62 E N 3.693 124.032 120.200 0.231 0.000 2.200 62 E HA -0.324 4.080 4.350 0.091 0.000 0.211 62 E C 1.241 177.875 176.600 0.057 0.000 1.048 62 E CA 2.114 58.593 56.400 0.131 0.000 0.851 62 E CB -0.014 29.752 29.700 0.110 0.000 0.747 62 E HN 0.829 nan 8.360 nan 0.000 0.462 63 K N -1.574 118.842 120.400 0.028 0.000 2.365 63 K HA -0.074 4.301 4.320 0.091 0.000 0.199 63 K C 1.173 177.573 176.600 -0.333 0.000 1.045 63 K CA 1.173 57.361 56.287 -0.166 0.000 0.962 63 K CB -0.157 32.188 32.500 -0.257 0.000 0.759 63 K HN 0.140 nan 8.250 nan 0.000 0.469 64 F N 1.339 121.312 119.950 0.039 0.000 2.678 64 F HA 0.332 4.913 4.527 0.090 0.000 0.305 64 F C 0.741 176.497 175.800 -0.072 0.000 1.090 64 F CA -0.529 57.474 58.000 0.006 0.000 1.272 64 F CB 0.542 39.560 39.000 0.029 0.000 1.060 64 F HN -0.127 nan 8.300 nan 0.000 0.576 65 K N -0.318 120.101 120.400 0.032 0.000 2.138 65 K HA 0.440 4.815 4.320 0.091 0.000 0.251 65 K C 1.300 177.795 176.600 -0.175 0.000 1.015 65 K CA 0.871 57.041 56.287 -0.195 0.000 0.917 65 K CB 0.700 33.112 32.500 -0.147 0.000 1.021 65 K HN 0.258 nan 8.250 nan 0.000 0.485 66 G N 2.088 110.738 108.800 -0.249 0.000 2.579 66 G HA2 -0.305 3.709 3.960 0.091 0.000 0.222 66 G HA3 -0.305 3.709 3.960 0.091 0.000 0.222 66 G C 0.932 175.748 174.900 -0.141 0.000 1.201 66 G CA 0.488 45.491 45.100 -0.161 0.000 0.710 66 G HN 0.649 nan 8.290 nan 0.000 0.516 67 K N 0.459 120.790 120.400 -0.114 0.000 2.308 67 K HA 0.205 4.580 4.320 0.091 0.000 0.197 67 K C 0.484 177.024 176.600 -0.100 0.000 1.049 67 K CA 1.029 57.267 56.287 -0.080 0.000 0.991 67 K CB 0.430 32.913 32.500 -0.029 0.000 0.836 67 K HN 0.434 nan 8.250 nan 0.000 0.500 68 T N 1.146 115.627 114.554 -0.123 0.000 2.902 68 T HA 0.303 4.708 4.350 0.091 0.000 0.283 68 T C -0.316 174.261 174.700 -0.205 0.000 1.009 68 T CA -0.383 61.634 62.100 -0.138 0.000 1.051 68 T CB 1.961 70.800 68.868 -0.049 0.000 0.999 68 T HN -0.139 nan 8.240 nan 0.000 0.474 69 T N 3.064 117.537 114.554 -0.135 0.000 2.937 69 T HA 0.468 4.872 4.350 0.091 0.000 0.297 69 T C -0.571 174.087 174.700 -0.070 0.000 0.991 69 T CA -0.634 61.429 62.100 -0.062 0.000 0.990 69 T CB 0.608 69.416 68.868 -0.100 0.000 0.991 69 T HN 0.362 nan 8.240 nan 0.000 0.440 70 L N 3.796 125.030 121.223 0.018 0.000 2.309 70 L HA 0.778 5.172 4.340 0.091 0.000 0.282 70 L C 0.711 177.543 176.870 -0.064 0.000 1.036 70 L CA -0.662 54.093 54.840 -0.142 0.000 0.806 70 L CB 1.540 43.445 42.059 -0.256 0.000 1.220 70 L HN 0.794 nan 8.230 nan 0.000 0.429 71 T N -0.278 114.269 114.554 -0.011 0.000 2.696 71 T HA 0.773 5.178 4.350 0.091 0.000 0.291 71 T C -0.810 173.999 174.700 0.181 0.000 1.095 71 T CA -0.800 61.321 62.100 0.036 0.000 1.026 71 T CB 2.188 71.039 68.868 -0.027 0.000 1.390 71 T HN 0.380 nan 8.240 nan 0.000 0.513 72 V N -0.668 119.361 119.914 0.192 0.000 3.216 72 V HA 0.630 4.804 4.120 0.091 0.000 0.302 72 V C -1.964 174.313 176.094 0.305 0.000 1.286 72 V CA -0.753 61.762 62.300 0.358 0.000 1.048 72 V CB 2.313 34.311 31.823 0.292 0.000 1.081 72 V HN 1.149 nan 8.190 nan 0.000 0.442 73 D N 2.741 123.389 120.400 0.413 0.000 2.404 73 D HA 0.317 5.011 4.640 0.091 0.000 0.267 73 D C 0.271 176.722 176.300 0.251 0.000 1.194 73 D CA -0.459 53.697 54.000 0.260 0.000 0.910 73 D CB 1.115 42.078 40.800 0.272 0.000 1.090 73 D HN 0.637 nan 8.370 nan 0.000 0.511 74 K N 0.821 121.380 120.400 0.264 0.000 2.720 74 K HA -0.033 4.342 4.320 0.091 0.000 0.206 74 K C 1.101 177.789 176.600 0.146 0.000 1.000 74 K CA 0.130 56.588 56.287 0.285 0.000 1.067 74 K CB 0.204 32.823 32.500 0.197 0.000 0.861 74 K HN 0.054 nan 8.250 nan 0.000 0.492 75 S N -0.114 115.630 115.700 0.074 0.000 2.628 75 S HA 0.015 4.539 4.470 0.091 0.000 0.246 75 S C 1.057 175.637 174.600 -0.033 0.000 1.062 75 S CA 0.021 58.234 58.200 0.022 0.000 1.028 75 S CB 0.479 63.694 63.200 0.026 0.000 0.985 75 S HN 0.316 nan 8.310 nan 0.000 0.551 76 S N 0.078 115.732 115.700 -0.078 0.000 2.900 76 S HA 0.335 4.860 4.470 0.091 0.000 0.253 76 S C 0.220 174.620 174.600 -0.334 0.000 1.029 76 S CA 0.365 58.482 58.200 -0.138 0.000 1.096 76 S CB 0.046 63.210 63.200 -0.060 0.000 1.067 76 S HN 0.365 nan 8.310 nan 0.000 0.610 77 S N 1.258 116.616 115.700 -0.569 0.000 3.550 77 S HA -0.127 4.398 4.470 0.091 0.000 0.372 77 S C -0.076 173.688 174.600 -1.393 0.000 0.966 77 S CA 1.050 58.298 58.200 -1.585 0.000 1.229 77 S CB -2.142 60.435 63.200 -1.037 0.000 0.917 77 S HN 0.796 nan 8.310 nan 0.000 0.496 78 T N 1.329 115.456 114.554 -0.712 0.000 2.848 78 T HA 0.709 5.114 4.350 0.091 0.000 0.285 78 T C 0.009 174.770 174.700 0.102 0.000 0.995 78 T CA -0.011 61.920 62.100 -0.282 0.000 0.970 78 T CB 1.904 70.624 68.868 -0.246 0.000 0.976 78 T HN 0.589 nan 8.240 nan 0.000 0.441 79 A N 2.892 125.799 122.820 0.145 0.000 2.324 79 A HA 0.828 5.202 4.320 0.091 0.000 0.330 79 A C -1.485 176.192 177.584 0.155 0.000 1.165 79 A CA -0.619 51.634 52.037 0.360 0.000 0.813 79 A CB 0.549 19.843 19.000 0.490 0.000 1.197 79 A HN 0.767 nan 8.150 nan 0.000 0.484 80 Y N 0.345 120.751 120.300 0.177 0.000 2.485 80 Y HA 0.667 5.271 4.550 0.091 0.000 0.345 80 Y C 0.073 175.781 175.900 -0.320 0.000 0.998 80 Y CA -0.879 57.219 58.100 -0.002 0.000 1.059 80 Y CB 2.216 40.655 38.460 -0.034 0.000 1.234 80 Y HN 0.684 nan 8.280 nan 0.000 0.461 81 M N 3.413 122.734 119.600 -0.465 0.000 2.151 81 M HA 0.370 4.904 4.480 0.091 0.000 0.290 81 M C -1.593 174.436 176.300 -0.452 0.000 0.965 81 M CA -0.446 54.372 55.300 -0.804 0.000 0.930 81 M CB 1.458 32.992 32.600 -1.775 0.000 1.560 81 M HN 0.818 nan 8.290 nan 0.000 0.438 82 Q N 4.764 124.379 119.800 -0.308 0.000 2.256 82 Q HA 0.637 5.031 4.340 0.091 0.000 0.257 82 Q C -1.982 173.884 176.000 -0.222 0.000 0.936 82 Q CA -0.640 55.037 55.803 -0.211 0.000 0.903 82 Q CB 1.570 30.225 28.738 -0.140 0.000 1.263 82 Q HN 0.827 nan 8.270 nan 0.000 0.440 83 L N 4.058 125.164 121.223 -0.194 0.000 2.333 83 L HA 0.610 5.004 4.340 0.091 0.000 0.280 83 L C -0.239 176.572 176.870 -0.097 0.000 1.004 83 L CA -0.607 54.138 54.840 -0.158 0.000 0.820 83 L CB 1.801 43.741 42.059 -0.198 0.000 1.247 83 L HN 0.604 nan 8.230 nan 0.000 0.416 84 R N 1.144 121.599 120.500 -0.075 0.000 2.828 84 R HA 0.503 4.897 4.340 0.091 0.000 0.264 84 R C 0.086 176.364 176.300 -0.036 0.000 1.022 84 R CA -0.861 55.205 56.100 -0.057 0.000 1.021 84 R CB 1.741 32.002 30.300 -0.065 0.000 1.163 84 R HN 0.645 nan 8.270 nan 0.000 0.494 85 S N 0.580 116.262 115.700 -0.030 0.000 3.477 85 S HA -0.159 4.366 4.470 0.091 0.000 0.371 85 S C 0.334 174.929 174.600 -0.009 0.000 0.965 85 S CA 0.164 58.352 58.200 -0.021 0.000 1.239 85 S CB -1.702 61.483 63.200 -0.026 0.000 0.918 85 S HN 0.403 nan 8.310 nan 0.000 0.498 86 L N 1.057 122.279 121.223 -0.002 0.000 2.482 86 L HA 0.411 4.806 4.340 0.091 0.000 0.273 86 L C 1.189 178.071 176.870 0.020 0.000 1.228 86 L CA 0.712 55.562 54.840 0.017 0.000 0.827 86 L CB 0.399 42.472 42.059 0.023 0.000 1.099 86 L HN 0.656 nan 8.230 nan 0.000 0.494 87 T N -3.094 111.482 114.554 0.037 0.000 2.762 87 T HA 0.197 4.602 4.350 0.091 0.000 0.301 87 T C 0.631 175.360 174.700 0.049 0.000 1.299 87 T CA -0.381 61.738 62.100 0.031 0.000 1.005 87 T CB 1.276 70.157 68.868 0.022 0.000 1.377 87 T HN 0.352 nan 8.240 nan 0.000 0.504 88 S N 0.010 115.732 115.700 0.037 0.000 2.420 88 S HA -0.113 4.412 4.470 0.091 0.000 0.237 88 S C 1.633 176.273 174.600 0.067 0.000 1.023 88 S CA 1.702 59.928 58.200 0.044 0.000 0.991 88 S CB -0.546 62.669 63.200 0.024 0.000 0.792 88 S HN 0.782 nan 8.310 nan 0.000 0.488 89 E N 1.102 121.343 120.200 0.069 0.000 2.347 89 E HA -0.036 4.369 4.350 0.091 0.000 0.196 89 E C 0.708 177.396 176.600 0.148 0.000 1.008 89 E CA 0.496 56.950 56.400 0.090 0.000 0.852 89 E CB -0.098 29.641 29.700 0.066 0.000 0.783 89 E HN 0.339 nan 8.360 nan 0.000 0.505 90 D N -0.577 119.923 120.400 0.167 0.000 2.328 90 D HA 0.047 4.742 4.640 0.091 0.000 0.226 90 D C -0.355 176.122 176.300 0.294 0.000 1.066 90 D CA 0.191 54.353 54.000 0.270 0.000 0.861 90 D CB 0.214 41.141 40.800 0.211 0.000 0.912 90 D HN -0.118 nan 8.370 nan 0.000 0.521 91 S N 0.553 116.366 115.700 0.187 0.000 2.439 91 S HA 0.629 5.154 4.470 0.091 0.000 0.282 91 S C 0.247 174.903 174.600 0.093 0.000 1.170 91 S CA -0.386 57.910 58.200 0.159 0.000 1.054 91 S CB 1.316 64.589 63.200 0.123 0.000 0.956 91 S HN 0.357 nan 8.310 nan 0.000 0.490 92 A N 2.957 125.799 122.820 0.037 0.000 2.526 92 A HA 0.667 5.042 4.320 0.091 0.000 0.306 92 A C -1.608 175.855 177.584 -0.201 0.000 1.088 92 A CA -0.540 51.419 52.037 -0.130 0.000 0.600 92 A CB 0.464 19.280 19.000 -0.306 0.000 1.423 92 A HN 0.699 nan 8.150 nan 0.000 0.582 93 V N 0.611 120.350 119.914 -0.291 0.000 2.448 93 V HA 0.699 4.874 4.120 0.091 0.000 0.295 93 V C -1.752 174.065 176.094 -0.463 0.000 1.025 93 V CA -0.493 61.630 62.300 -0.296 0.000 0.859 93 V CB 1.026 32.688 31.823 -0.269 0.000 0.988 93 V HN 0.716 nan 8.190 nan 0.000 0.431 94 Y N 6.317 126.524 120.300 -0.156 0.000 2.360 94 Y HA 0.676 5.280 4.550 0.091 0.000 0.337 94 Y C -0.215 175.602 175.900 -0.137 0.000 1.039 94 Y CA -0.452 57.649 58.100 0.003 0.000 1.109 94 Y CB 1.549 40.100 38.460 0.152 0.000 1.201 94 Y HN 0.568 nan 8.280 nan 0.000 0.458 95 F N 1.496 121.570 119.950 0.206 0.000 2.556 95 F HA 0.676 5.257 4.527 0.091 0.000 0.327 95 F C -0.170 175.415 175.800 -0.358 0.000 1.059 95 F CA -1.297 56.721 58.000 0.029 0.000 0.953 95 F CB 1.349 40.478 39.000 0.216 0.000 1.227 95 F HN 0.519 nan 8.300 nan 0.000 0.478 96 c N 0.740 119.087 118.600 -0.422 0.000 2.507 96 c HA 1.010 5.634 4.570 0.091 0.000 0.319 96 c C -0.472 173.258 174.090 -0.599 0.000 1.208 96 c CA -0.819 54.924 56.329 -0.976 0.000 1.619 96 c CB 0.425 42.111 42.510 -1.373 0.000 2.230 96 c HN 1.115 nan 8.230 nan 0.000 0.492 97 A N 2.703 125.084 122.820 -0.732 0.000 2.515 97 A HA 0.851 5.225 4.320 0.091 0.000 0.298 97 A C -0.700 176.617 177.584 -0.446 0.000 1.059 97 A CA -0.677 50.931 52.037 -0.715 0.000 0.698 97 A CB 1.212 19.318 19.000 -1.490 0.000 1.289 97 A HN 1.094 nan 8.150 nan 0.000 0.404 98 R N 1.003 121.361 120.500 -0.235 0.000 2.410 98 R HA 0.591 4.985 4.340 0.091 0.000 0.288 98 R C -0.737 175.546 176.300 -0.027 0.000 1.051 98 R CA -0.008 56.018 56.100 -0.124 0.000 1.021 98 R CB 0.743 30.901 30.300 -0.236 0.000 1.032 98 R HN 0.685 nan 8.270 nan 0.000 0.481 99 S N 2.210 117.938 115.700 0.046 0.000 2.509 99 S HA 0.505 5.030 4.470 0.091 0.000 0.297 99 S C -0.879 173.795 174.600 0.123 0.000 1.118 99 S CA -0.788 57.467 58.200 0.091 0.000 1.074 99 S CB 2.015 65.230 63.200 0.025 0.000 1.038 99 S HN 0.381 nan 8.310 nan 0.000 0.498 100 V N 2.307 122.197 119.914 -0.040 0.000 2.914 100 V HA 0.448 4.623 4.120 0.091 0.000 0.314 100 V C -1.276 174.923 176.094 0.175 0.000 1.084 100 V CA -0.885 61.449 62.300 0.057 0.000 0.963 100 V CB 1.763 33.437 31.823 -0.249 0.000 1.025 100 V HN 0.871 nan 8.190 nan 0.000 0.432 101 Y N 2.779 123.160 120.300 0.134 0.000 2.323 101 Y HA 0.662 5.266 4.550 0.091 0.000 0.331 101 Y C -0.991 174.952 175.900 0.073 0.000 1.092 101 Y CA -0.332 57.678 58.100 -0.151 0.000 1.150 101 Y CB 1.366 39.729 38.460 -0.161 0.000 1.200 101 Y HN 0.657 nan 8.280 nan 0.000 0.472 102 Y N 3.251 123.438 120.300 -0.188 0.000 2.436 102 Y HA 0.424 5.028 4.550 0.091 0.000 0.327 102 Y C 0.097 175.859 175.900 -0.231 0.000 1.138 102 Y CA -0.944 57.152 58.100 -0.007 0.000 1.042 102 Y CB 1.446 39.999 38.460 0.155 0.000 1.302 102 Y HN 0.847 nan 8.280 nan 0.000 0.439 103 G N 4.039 112.161 108.800 -1.130 0.000 2.167 103 G HA2 0.193 4.208 3.960 0.091 0.000 0.233 103 G HA3 0.193 4.208 3.960 0.091 0.000 0.233 103 G C 1.040 175.672 174.900 -0.447 0.000 0.493 103 G CA 1.508 46.173 45.100 -0.726 0.000 1.034 103 G HN 2.187 nan 8.290 nan 0.000 0.410 104 G N 0.352 108.872 108.800 -0.467 0.000 5.219 104 G HA2 -0.101 3.913 3.960 0.091 0.000 0.267 104 G HA3 -0.101 3.913 3.960 0.091 0.000 0.267 104 G C 0.798 175.245 174.900 -0.753 0.000 1.495 104 G CA 1.016 45.856 45.100 -0.433 0.000 0.988 104 G HN 2.151 nan 8.290 nan 0.000 0.707 105 S N -0.511 114.828 115.700 -0.602 0.000 2.648 105 S HA 0.770 5.294 4.470 0.091 0.000 0.305 105 S C -0.166 174.107 174.600 -0.546 0.000 1.094 105 S CA -0.529 57.322 58.200 -0.582 0.000 0.983 105 S CB 0.887 63.940 63.200 -0.244 0.000 1.101 105 S HN 0.533 nan 8.310 nan 0.000 0.514 106 Y N 1.602 121.768 120.300 -0.223 0.000 2.281 106 Y HA 0.455 5.060 4.550 0.091 0.000 0.337 106 Y C 0.236 176.078 175.900 -0.096 0.000 1.304 106 Y CA 0.102 58.114 58.100 -0.146 0.000 1.465 106 Y CB 0.425 38.797 38.460 -0.148 0.000 1.350 106 Y HN 0.731 nan 8.280 nan 0.000 0.575 107 Y N -2.325 117.953 120.300 -0.036 0.000 2.689 107 Y HA 0.686 5.290 4.550 0.091 0.000 0.333 107 Y C -2.217 173.589 175.900 -0.157 0.000 1.208 107 Y CA -2.571 55.320 58.100 -0.349 0.000 1.055 107 Y CB 0.688 39.011 38.460 -0.229 0.000 1.304 107 Y HN 0.229 nan 8.280 nan 0.000 0.455 108 F N 2.304 122.348 119.950 0.156 0.000 2.361 108 F HA 0.322 4.903 4.527 0.091 0.000 0.364 108 F C 0.594 176.496 175.800 0.171 0.000 1.117 108 F CA -1.830 56.158 58.000 -0.019 0.000 1.071 108 F CB 1.037 39.878 39.000 -0.265 0.000 1.188 108 F HN 0.671 nan 8.300 nan 0.000 0.464 109 D N 1.032 121.544 120.400 0.187 0.000 2.327 109 D HA -0.040 4.654 4.640 0.091 0.000 0.205 109 D C -0.339 175.818 176.300 -0.239 0.000 0.989 109 D CA 0.717 54.759 54.000 0.069 0.000 0.873 109 D CB -0.039 40.804 40.800 0.072 0.000 0.955 109 D HN 0.384 nan 8.370 nan 0.000 0.515 110 Y N -1.298 119.089 120.300 0.146 0.000 2.470 110 Y HA 0.432 5.036 4.550 0.091 0.000 0.341 110 Y C -0.978 175.018 175.900 0.161 0.000 1.021 110 Y CA -1.289 56.919 58.100 0.180 0.000 1.025 110 Y CB 1.362 39.820 38.460 -0.003 0.000 1.266 110 Y HN -0.231 nan 8.280 nan 0.000 0.448 111 W N 0.724 122.085 121.300 0.103 0.000 2.820 111 W HA 0.768 5.483 4.660 0.091 0.000 0.350 111 W C 0.295 176.868 176.519 0.089 0.000 1.116 111 W CA -1.397 55.977 57.345 0.049 0.000 1.146 111 W CB 1.236 30.687 29.460 -0.014 0.000 1.433 111 W HN 0.680 nan 8.180 nan 0.000 0.561 112 G N 0.109 109.113 108.800 0.340 0.000 2.522 112 G HA2 0.366 4.381 3.960 0.091 0.000 0.304 112 G HA3 0.366 4.381 3.960 0.091 0.000 0.304 112 G C 0.085 175.185 174.900 0.334 0.000 1.210 112 G CA -0.479 44.762 45.100 0.234 0.000 0.960 112 G HN 0.473 nan 8.290 nan 0.000 0.497 113 Q N -0.420 119.497 119.800 0.194 0.000 2.226 113 Q HA 0.325 4.719 4.340 0.091 0.000 0.204 113 Q C 1.228 177.304 176.000 0.126 0.000 0.975 113 Q CA 0.817 56.727 55.803 0.179 0.000 0.866 113 Q CB -0.332 28.456 28.738 0.084 0.000 0.915 113 Q HN 1.435 nan 8.270 nan 0.000 0.440 114 G N -1.164 107.609 108.800 -0.045 0.000 2.674 114 G HA2 0.009 4.024 3.960 0.091 0.000 0.686 114 G HA3 0.009 4.024 3.960 0.091 0.000 0.686 114 G C -0.859 173.888 174.900 -0.254 0.000 1.195 114 G CA -0.561 44.226 45.100 -0.520 0.000 0.776 114 G HN 0.019 nan 8.290 nan 0.000 0.654 115 T N 1.945 116.376 114.554 -0.205 0.000 2.786 115 T HA 0.664 5.069 4.350 0.091 0.000 0.283 115 T C 0.326 175.032 174.700 0.009 0.000 0.992 115 T CA -0.107 61.978 62.100 -0.025 0.000 0.954 115 T CB 1.407 70.331 68.868 0.093 0.000 0.934 115 T HN 0.751 nan 8.240 nan 0.000 0.440 116 T N 4.127 118.687 114.554 0.011 0.000 2.771 116 T HA 0.488 4.892 4.350 0.091 0.000 0.291 116 T C -0.462 174.304 174.700 0.109 0.000 0.954 116 T CA -0.516 61.607 62.100 0.039 0.000 1.045 116 T CB 0.525 69.402 68.868 0.014 0.000 0.917 116 T HN 0.312 nan 8.240 nan 0.000 0.484 117 L N 3.934 125.259 121.223 0.170 0.000 2.319 117 L HA 0.555 4.949 4.340 0.091 0.000 0.281 117 L C -0.452 176.529 176.870 0.185 0.000 1.005 117 L CA -0.053 54.907 54.840 0.200 0.000 0.828 117 L CB 1.604 43.848 42.059 0.309 0.000 1.227 117 L HN 0.554 nan 8.230 nan 0.000 0.415 118 T N 4.813 119.475 114.554 0.180 0.000 2.809 118 T HA 0.415 4.819 4.350 0.091 0.000 0.296 118 T C -0.466 174.349 174.700 0.191 0.000 1.015 118 T CA -0.321 61.904 62.100 0.208 0.000 0.954 118 T CB 1.130 70.167 68.868 0.282 0.000 0.950 118 T HN 0.318 nan 8.240 nan 0.000 0.450 119 V N 4.110 124.110 119.914 0.144 0.000 2.372 119 V HA 0.635 4.810 4.120 0.091 0.000 0.261 119 V C 0.303 176.432 176.094 0.058 0.000 1.055 119 V CA 0.060 62.417 62.300 0.095 0.000 0.930 119 V CB 0.613 32.483 31.823 0.078 0.000 1.031 119 V HN 0.946 nan 8.190 nan 0.000 0.479 120 S N 3.476 119.192 115.700 0.027 0.000 2.567 120 S HA 0.350 4.875 4.470 0.091 0.000 0.270 120 S C 0.324 174.846 174.600 -0.130 0.000 1.152 120 S CA -0.215 57.940 58.200 -0.075 0.000 0.835 120 S CB 2.178 65.295 63.200 -0.139 0.000 1.115 120 S HN 0.432 nan 8.310 nan 0.000 0.459 121 S N 1.166 116.759 115.700 -0.178 0.000 2.556 121 S HA 0.452 4.976 4.470 0.091 0.000 0.216 121 S C 0.767 175.218 174.600 -0.248 0.000 0.970 121 S CA 0.255 58.359 58.200 -0.160 0.000 0.912 121 S CB -0.159 62.974 63.200 -0.112 0.000 0.790 121 S HN 0.971 nan 8.310 nan 0.000 0.504 122 A N 2.058 124.592 122.820 -0.476 0.000 2.425 122 A HA 0.458 4.832 4.320 0.091 0.000 0.242 122 A C 0.434 177.715 177.584 -0.506 0.000 1.077 122 A CA 0.190 51.836 52.037 -0.653 0.000 0.781 122 A CB 0.354 18.583 19.000 -1.285 0.000 1.020 122 A HN 0.113 nan 8.150 nan 0.000 0.494 123 K N 0.257 120.533 120.400 -0.207 0.000 2.352 123 K HA 0.459 4.833 4.320 0.091 0.000 0.240 123 K C -0.224 176.527 176.600 0.252 0.000 1.017 123 K CA -0.595 55.720 56.287 0.046 0.000 0.851 123 K CB 1.272 33.793 32.500 0.036 0.000 1.261 123 K HN 0.674 nan 8.250 nan 0.000 0.451 124 T N 1.738 116.479 114.554 0.311 0.000 2.866 124 T HA 0.089 4.493 4.350 0.091 0.000 0.293 124 T C 0.271 175.146 174.700 0.291 0.000 1.005 124 T CA 0.784 63.097 62.100 0.355 0.000 1.162 124 T CB -0.059 68.938 68.868 0.216 0.000 0.968 124 T HN 0.565 nan 8.240 nan 0.000 0.530 125 T N 4.316 119.088 114.554 0.365 0.000 3.172 125 T HA 0.480 4.884 4.350 0.091 0.000 0.320 125 T C -3.126 171.713 174.700 0.232 0.000 1.085 125 T CA -1.919 60.328 62.100 0.246 0.000 1.052 125 T CB 1.599 70.568 68.868 0.169 0.000 1.107 125 T HN 0.132 nan 8.240 nan 0.000 0.458 126 P HA 0.302 nan 4.420 nan 0.000 0.269 126 P C -2.521 174.771 177.300 -0.014 0.000 1.215 126 P CA -1.013 62.135 63.100 0.079 0.000 0.780 126 P CB 0.036 31.795 31.700 0.097 0.000 0.898 127 P HA 0.174 nan 4.420 nan 0.000 0.281 127 P C -0.890 176.347 177.300 -0.106 0.000 1.264 127 P CA -0.343 62.737 63.100 -0.034 0.000 0.824 127 P CB 0.901 32.570 31.700 -0.052 0.000 1.092 128 S N 0.157 115.748 115.700 -0.182 0.000 2.429 128 S HA 0.315 4.839 4.470 0.091 0.000 0.302 128 S C -0.048 174.191 174.600 -0.600 0.000 1.115 128 S CA -0.574 57.399 58.200 -0.378 0.000 1.095 128 S CB 0.433 63.364 63.200 -0.447 0.000 0.987 128 S HN 0.163 nan 8.310 nan 0.000 0.474 129 V N 5.336 124.984 119.914 -0.444 0.000 2.348 129 V HA 0.295 4.470 4.120 0.091 0.000 0.270 129 V C -1.109 174.830 176.094 -0.259 0.000 1.037 129 V CA -0.608 61.496 62.300 -0.325 0.000 0.872 129 V CB -0.383 31.336 31.823 -0.173 0.000 1.002 129 V HN 0.706 nan 8.190 nan 0.000 0.464 130 Y N 6.831 127.153 120.300 0.037 0.000 2.328 130 Y HA 0.453 5.045 4.550 0.070 0.000 0.337 130 Y C -1.915 174.023 175.900 0.064 0.000 1.008 130 Y CA -3.575 54.553 58.100 0.046 0.000 1.129 130 Y CB 1.192 39.681 38.460 0.049 0.000 1.185 130 Y HN 0.428 nan 8.280 nan 0.000 0.476 131 P HA 0.178 nan 4.420 nan 0.000 0.276 131 P C -0.852 176.556 177.300 0.179 0.000 1.235 131 P CA -0.043 63.169 63.100 0.186 0.000 0.772 131 P CB 1.287 33.075 31.700 0.147 0.000 0.871 132 L N 3.075 124.415 121.223 0.195 0.000 2.297 132 L HA 0.555 4.950 4.340 0.091 0.000 0.277 132 L C 0.628 177.566 176.870 0.115 0.000 1.040 132 L CA -0.654 54.274 54.840 0.148 0.000 0.867 132 L CB 1.049 43.204 42.059 0.159 0.000 1.244 132 L HN 0.373 nan 8.230 nan 0.000 0.433 133 A N 4.460 127.331 122.820 0.084 0.000 2.325 133 A HA 0.867 5.241 4.320 0.091 0.000 0.333 133 A C -2.350 175.259 177.584 0.041 0.000 1.155 133 A CA -1.451 50.622 52.037 0.061 0.000 0.814 133 A CB 0.470 19.504 19.000 0.057 0.000 1.206 133 A HN 0.438 nan 8.150 nan 0.000 0.482 134 P HA 0.261 nan 4.420 nan 0.000 0.267 134 P C 0.424 177.734 177.300 0.018 0.000 1.200 134 P CA 0.250 63.362 63.100 0.020 0.000 0.772 134 P CB 0.483 32.191 31.700 0.014 0.000 0.855 135 G N 1.456 110.265 108.800 0.014 0.000 2.343 135 G HA2 0.256 4.270 3.960 0.091 0.000 0.254 135 G HA3 0.256 4.270 3.960 0.091 0.000 0.254 135 G C 0.309 175.214 174.900 0.009 0.000 1.277 135 G CA -0.364 44.743 45.100 0.010 0.000 0.909 135 G HN 0.581 nan 8.290 nan 0.000 0.502 136 S N 1.275 116.980 115.700 0.009 0.000 2.870 136 S HA 0.465 4.989 4.470 0.091 0.000 0.334 136 S C 0.579 175.182 174.600 0.005 0.000 1.115 136 S CA 0.276 58.480 58.200 0.007 0.000 1.570 136 S CB -0.514 62.690 63.200 0.007 0.000 1.405 136 S HN 2.089 nan 8.310 nan 0.000 0.605 142 S N 0.701 116.398 115.700 -0.005 0.000 2.402 142 S HA -0.029 4.496 4.470 0.091 0.000 0.233 142 S C 0.829 175.424 174.600 -0.010 0.000 1.030 142 S CA 0.923 59.120 58.200 -0.006 0.000 1.003 142 S CB -0.041 63.156 63.200 -0.005 0.000 0.813 142 S HN 0.328 nan 8.310 nan 0.000 0.477 143 M N 1.330 120.923 119.600 -0.011 0.000 2.326 143 M HA 0.594 5.128 4.480 0.091 0.000 0.306 143 M C -1.181 175.108 176.300 -0.018 0.000 1.054 143 M CA -0.799 54.491 55.300 -0.017 0.000 0.922 143 M CB 1.817 34.408 32.600 -0.016 0.000 1.632 143 M HN 0.082 nan 8.290 nan 0.000 0.436 144 V N 3.012 122.910 119.914 -0.027 0.000 2.604 144 V HA 0.673 4.848 4.120 0.091 0.000 0.305 144 V C -0.540 175.525 176.094 -0.048 0.000 1.043 144 V CA -0.083 62.200 62.300 -0.028 0.000 0.888 144 V CB 2.267 34.076 31.823 -0.023 0.000 0.995 144 V HN 0.934 nan 8.190 nan 0.000 0.429 145 T N 7.966 122.496 114.554 -0.039 0.000 2.875 145 T HA 0.684 5.089 4.350 0.091 0.000 0.284 145 T C -0.487 174.176 174.700 -0.061 0.000 0.995 145 T CA -0.130 61.935 62.100 -0.058 0.000 1.060 145 T CB 0.930 69.788 68.868 -0.017 0.000 0.967 145 T HN 0.560 nan 8.240 nan 0.000 0.476 146 L N 1.423 122.570 121.223 -0.125 0.000 2.350 146 L HA 0.876 5.271 4.340 0.091 0.000 0.260 146 L C 0.553 177.368 176.870 -0.091 0.000 1.015 146 L CA -0.925 53.860 54.840 -0.092 0.000 0.821 146 L CB 2.337 44.321 42.059 -0.126 0.000 1.370 146 L HN 0.789 nan 8.230 nan 0.000 0.416 147 G N -0.815 108.047 108.800 0.103 0.000 3.022 147 G HA2 0.624 4.638 3.960 0.091 0.000 0.284 147 G HA3 0.624 4.638 3.960 0.091 0.000 0.284 147 G C -2.032 173.171 174.900 0.505 0.000 1.375 147 G CA -0.517 44.750 45.100 0.277 0.000 0.902 147 G HN 0.678 nan 8.290 nan 0.000 0.538 148 c N -0.103 118.772 118.600 0.459 0.000 2.947 148 c HA 0.607 5.232 4.570 0.091 0.000 0.401 148 c C -1.517 172.709 174.090 0.225 0.000 1.019 148 c CA -0.759 55.757 56.329 0.312 0.000 1.230 148 c CB 0.155 42.783 42.510 0.197 0.000 1.644 148 c HN 0.879 nan 8.230 nan 0.000 0.523 149 L N 7.095 128.431 121.223 0.188 0.000 2.280 149 L HA 0.766 5.160 4.340 0.091 0.000 0.287 149 L C -0.588 176.332 176.870 0.083 0.000 1.023 149 L CA 0.040 54.985 54.840 0.174 0.000 0.819 149 L CB 1.604 43.804 42.059 0.234 0.000 1.212 149 L HN 0.561 nan 8.230 nan 0.000 0.420 150 V N 5.478 125.442 119.914 0.084 0.000 2.277 150 V HA 0.436 4.610 4.120 0.091 0.000 0.269 150 V C 0.066 176.244 176.094 0.140 0.000 1.036 150 V CA -0.608 61.717 62.300 0.042 0.000 0.821 150 V CB 0.474 32.323 31.823 0.043 0.000 1.052 150 V HN 0.750 nan 8.190 nan 0.000 0.462 151 K N 2.941 123.364 120.400 0.039 0.000 2.259 151 K HA 0.665 5.039 4.320 0.091 0.000 0.252 151 K C 0.755 177.391 176.600 0.060 0.000 0.936 151 K CA 0.116 56.451 56.287 0.080 0.000 0.810 151 K CB 1.717 34.291 32.500 0.124 0.000 1.143 151 K HN 0.847 nan 8.250 nan 0.000 0.427 152 G N 2.789 111.612 108.800 0.039 0.000 2.212 152 G HA2 -0.267 3.747 3.960 0.091 0.000 0.255 152 G HA3 -0.267 3.747 3.960 0.091 0.000 0.255 152 G C -0.714 174.227 174.900 0.068 0.000 1.062 152 G CA 0.830 45.945 45.100 0.024 0.000 0.815 152 G HN 0.653 nan 8.290 nan 0.000 0.497 153 Y N -2.016 118.302 120.300 0.031 0.000 2.534 153 Y HA 0.882 5.484 4.550 0.086 0.000 0.329 153 Y C -0.410 175.637 175.900 0.244 0.000 1.154 153 Y CA -2.786 55.299 58.100 -0.026 0.000 1.192 153 Y CB 1.537 39.796 38.460 -0.335 0.000 1.275 153 Y HN 0.479 nan 8.280 nan 0.000 0.491 154 F N 3.153 123.284 119.950 0.302 0.000 2.652 154 F HA 0.590 5.171 4.527 0.089 0.000 0.320 154 F C -3.169 172.913 175.800 0.469 0.000 1.115 154 F CA -1.820 56.417 58.000 0.395 0.000 1.053 154 F CB 2.306 41.427 39.000 0.202 0.000 1.297 154 F HN 0.472 nan 8.300 nan 0.000 0.471 155 P HA 0.311 nan 4.420 nan 0.000 0.307 155 P C -1.107 176.135 177.300 -0.096 0.000 1.307 155 P CA -0.391 62.303 63.100 -0.677 0.000 0.814 155 P CB 1.635 32.724 31.700 -1.018 0.000 1.311 156 E N 0.333 120.316 120.200 -0.361 0.000 2.408 156 E HA 0.176 4.580 4.350 0.091 0.000 0.259 156 E C -1.608 174.917 176.600 -0.124 0.000 1.110 156 E CA -0.668 55.598 56.400 -0.224 0.000 0.929 156 E CB -0.316 29.137 29.700 -0.412 0.000 0.971 156 E HN 0.454 nan 8.360 nan 0.000 0.438 157 P HA 0.406 nan 4.420 nan 0.000 0.304 157 P C -0.917 176.318 177.300 -0.108 0.000 1.310 157 P CA -0.589 62.457 63.100 -0.091 0.000 0.796 157 P CB 1.207 32.855 31.700 -0.086 0.000 1.297 158 V N -0.748 119.056 119.914 -0.183 0.000 2.841 158 V HA 0.381 4.555 4.120 0.091 0.000 0.310 158 V C -0.370 175.626 176.094 -0.164 0.000 1.090 158 V CA -0.312 61.828 62.300 -0.266 0.000 0.930 158 V CB 2.263 33.731 31.823 -0.592 0.000 1.014 158 V HN 0.596 nan 8.190 nan 0.000 0.425 159 T N 3.995 118.464 114.554 -0.143 0.000 2.772 159 T HA 0.625 5.029 4.350 0.091 0.000 0.288 159 T C -0.548 174.074 174.700 -0.131 0.000 0.994 159 T CA -0.283 61.750 62.100 -0.112 0.000 0.951 159 T CB 1.279 70.092 68.868 -0.091 0.000 0.933 159 T HN 0.364 nan 8.240 nan 0.000 0.447 160 V N 4.034 123.875 119.914 -0.122 0.000 2.628 160 V HA 0.871 5.045 4.120 0.091 0.000 0.306 160 V C 0.310 176.310 176.094 -0.155 0.000 1.045 160 V CA -0.774 61.421 62.300 -0.175 0.000 0.905 160 V CB 1.961 33.689 31.823 -0.159 0.000 0.997 160 V HN 1.093 nan 8.190 nan 0.000 0.436 161 T N -0.413 113.990 114.554 -0.251 0.000 2.792 161 T HA 0.648 5.053 4.350 0.091 0.000 0.303 161 T C -1.776 172.735 174.700 -0.316 0.000 1.310 161 T CA -0.750 61.264 62.100 -0.144 0.000 1.007 161 T CB 1.620 70.446 68.868 -0.070 0.000 1.335 161 T HN 0.453 nan 8.240 nan 0.000 0.504 162 W N 0.970 122.258 121.300 -0.020 0.000 2.532 162 W HA 0.596 5.281 4.660 0.042 0.000 0.321 162 W C 0.051 176.562 176.519 -0.013 0.000 1.037 162 W CA -0.172 57.165 57.345 -0.012 0.000 1.220 162 W CB 1.030 30.483 29.460 -0.012 0.000 1.361 162 W HN 0.893 nan 8.180 nan 0.000 0.468 163 N N 1.754 120.551 118.700 0.163 0.000 2.740 163 N HA -0.243 4.551 4.740 0.091 0.000 0.248 163 N C 0.239 175.780 175.510 0.051 0.000 1.062 163 N CA 1.575 54.685 53.050 0.101 0.000 0.704 163 N CB -1.648 36.913 38.487 0.122 0.000 0.968 163 N HN 0.482 nan 8.380 nan 0.000 0.547 164 S N -2.973 112.735 115.700 0.012 0.000 3.473 164 S HA -0.147 4.377 4.470 0.091 0.000 0.339 164 S C 1.455 176.061 174.600 0.009 0.000 1.148 164 S CA 1.804 60.001 58.200 -0.006 0.000 0.969 164 S CB -1.492 61.703 63.200 -0.008 0.000 0.936 164 S HN 1.602 nan 8.310 nan 0.000 0.530 165 G N -0.734 108.086 108.800 0.034 0.000 2.259 165 G HA2 -0.289 3.725 3.960 0.091 0.000 0.217 165 G HA3 -0.289 3.725 3.960 0.091 0.000 0.217 165 G C 0.744 175.668 174.900 0.040 0.000 1.001 165 G CA 0.428 45.548 45.100 0.034 0.000 0.627 165 G HN 0.874 nan 8.290 nan 0.000 0.501 166 S N -0.249 115.477 115.700 0.043 0.000 2.547 166 S HA 0.201 4.726 4.470 0.091 0.000 0.235 166 S C 0.405 175.030 174.600 0.042 0.000 0.980 166 S CA 0.786 59.008 58.200 0.036 0.000 0.941 166 S CB 0.024 63.244 63.200 0.033 0.000 0.763 166 S HN 0.316 nan 8.310 nan 0.000 0.532 167 L N 1.405 122.670 121.223 0.071 0.000 2.366 167 L HA 0.423 4.817 4.340 0.091 0.000 0.266 167 L C 0.636 177.542 176.870 0.061 0.000 1.010 167 L CA 0.009 54.886 54.840 0.062 0.000 0.879 167 L CB 0.975 43.097 42.059 0.104 0.000 1.228 167 L HN -0.042 nan 8.230 nan 0.000 0.439 168 S N -0.781 114.927 115.700 0.014 0.000 2.517 168 S HA 0.097 4.621 4.470 0.091 0.000 0.228 168 S C 0.915 175.487 174.600 -0.048 0.000 1.060 168 S CA 0.300 58.499 58.200 -0.001 0.000 0.937 168 S CB 0.079 63.275 63.200 -0.007 0.000 0.840 168 S HN 0.620 nan 8.310 nan 0.000 0.546 169 S N 1.154 116.818 115.700 -0.060 0.000 2.596 169 S HA 0.456 4.980 4.470 0.091 0.000 0.260 169 S C 1.273 175.788 174.600 -0.141 0.000 1.336 169 S CA 0.121 58.265 58.200 -0.092 0.000 0.993 169 S CB -0.221 62.939 63.200 -0.067 0.000 0.923 169 S HN 1.300 nan 8.310 nan 0.000 0.567 170 G N -0.470 108.223 108.800 -0.178 0.000 2.321 170 G HA2 -0.171 3.843 3.960 0.091 0.000 0.287 170 G HA3 -0.171 3.843 3.960 0.091 0.000 0.287 170 G C -0.111 174.595 174.900 -0.323 0.000 1.018 170 G CA 0.319 45.286 45.100 -0.222 0.000 0.855 170 G HN 1.146 nan 8.290 nan 0.000 0.507 171 V N 1.273 120.949 119.914 -0.397 0.000 2.495 171 V HA 0.592 4.767 4.120 0.091 0.000 0.298 171 V C -0.305 175.493 176.094 -0.493 0.000 1.031 171 V CA -1.029 61.072 62.300 -0.331 0.000 0.871 171 V CB 1.939 33.697 31.823 -0.108 0.000 0.988 171 V HN 0.390 nan 8.190 nan 0.000 0.432 172 H N 2.095 121.093 119.070 -0.120 0.000 2.970 172 H HA 0.367 4.975 4.556 0.086 0.000 0.315 172 H C -0.601 174.483 175.328 -0.406 0.000 0.992 172 H CA -0.374 55.471 56.048 -0.337 0.000 1.363 172 H CB 1.964 31.427 29.762 -0.499 0.000 1.532 172 H HN 0.506 nan 8.280 nan 0.000 0.514 173 T N 4.846 119.286 114.554 -0.190 0.000 2.749 173 T HA 0.305 4.709 4.350 0.091 0.000 0.287 173 T C 0.316 174.905 174.700 -0.185 0.000 0.970 173 T CA -0.422 61.639 62.100 -0.065 0.000 0.980 173 T CB 0.065 68.954 68.868 0.035 0.000 0.924 173 T HN 0.168 nan 8.240 nan 0.000 0.456 174 F N 3.645 123.672 119.950 0.130 0.000 2.380 174 F HA 0.419 4.996 4.527 0.083 0.000 0.325 174 F C -1.614 174.241 175.800 0.091 0.000 1.136 174 F CA -2.425 55.636 58.000 0.101 0.000 1.171 174 F CB -0.090 38.965 39.000 0.092 0.000 1.230 174 F HN 0.341 nan 8.300 nan 0.000 0.554 175 P HA 0.177 nan 4.420 nan 0.000 0.269 175 P C -0.836 176.580 177.300 0.193 0.000 1.209 175 P CA -0.216 62.989 63.100 0.176 0.000 0.776 175 P CB 0.508 32.296 31.700 0.147 0.000 0.876 176 A N 2.110 125.032 122.820 0.170 0.000 2.327 176 A HA 0.490 4.864 4.320 0.091 0.000 0.255 176 A C -0.344 177.360 177.584 0.200 0.000 1.099 176 A CA -0.174 51.984 52.037 0.202 0.000 0.801 176 A CB 0.359 19.477 19.000 0.197 0.000 1.062 176 A HN 0.439 nan 8.150 nan 0.000 0.496 177 V N 0.954 120.989 119.914 0.201 0.000 2.888 177 V HA 0.401 4.575 4.120 0.091 0.000 0.309 177 V C -0.702 175.446 176.094 0.090 0.000 1.114 177 V CA -0.681 61.706 62.300 0.145 0.000 0.940 177 V CB 1.868 33.741 31.823 0.082 0.000 1.021 177 V HN 0.781 nan 8.190 nan 0.000 0.426 178 L N 6.380 127.612 121.223 0.014 0.000 2.448 178 L HA 0.362 4.756 4.340 0.091 0.000 0.278 178 L C 1.326 178.115 176.870 -0.135 0.000 1.201 178 L CA 0.584 55.312 54.840 -0.187 0.000 1.036 178 L CB 0.490 42.438 42.059 -0.184 0.000 1.325 178 L HN 1.058 nan 8.230 nan 0.000 0.441 179 Q N 1.606 121.326 119.800 -0.133 0.000 2.668 179 Q HA 0.043 4.437 4.340 0.091 0.000 0.441 179 Q C 0.850 176.789 176.000 -0.102 0.000 1.115 179 Q CA 0.733 56.485 55.803 -0.086 0.000 0.690 179 Q CB -0.468 28.233 28.738 -0.062 0.000 4.428 179 Q HN 0.599 nan 8.270 nan 0.000 0.367 180 S N 0.868 116.518 115.700 -0.083 0.000 3.829 180 S HA 0.412 4.936 4.470 0.091 0.000 0.250 180 S C 0.822 175.352 174.600 -0.118 0.000 1.263 180 S CA 1.155 59.306 58.200 -0.082 0.000 0.955 180 S CB -1.437 61.730 63.200 -0.056 0.000 1.611 180 S HN 1.268 nan 8.310 nan 0.000 0.483 181 D N 0.386 120.697 120.400 -0.148 0.000 3.006 181 D HA -0.193 4.501 4.640 0.091 0.000 0.208 181 D C 0.082 176.228 176.300 -0.257 0.000 1.116 181 D CA 1.661 55.541 54.000 -0.199 0.000 0.998 181 D CB -2.033 38.655 40.800 -0.187 0.000 1.124 181 D HN 0.550 nan 8.370 nan 0.000 0.413 182 L N -1.952 119.133 121.223 -0.231 0.000 2.333 182 L HA 0.785 5.179 4.340 0.091 0.000 0.263 182 L C 0.057 176.710 176.870 -0.361 0.000 1.014 182 L CA -1.371 53.339 54.840 -0.217 0.000 0.820 182 L CB 1.917 43.913 42.059 -0.105 0.000 1.352 182 L HN 0.245 nan 8.230 nan 0.000 0.421 183 Y N -0.431 119.691 120.300 -0.298 0.000 2.354 183 Y HA 0.521 5.124 4.550 0.088 0.000 0.322 183 Y C 0.227 175.798 175.900 -0.548 0.000 1.253 183 Y CA -0.172 57.603 58.100 -0.541 0.000 1.272 183 Y CB 1.862 39.691 38.460 -1.051 0.000 1.255 183 Y HN 0.382 nan 8.280 nan 0.000 0.500 184 T N 3.706 118.203 114.554 -0.094 0.000 3.041 184 T HA 0.572 4.977 4.350 0.091 0.000 0.321 184 T C -1.516 173.280 174.700 0.160 0.000 1.184 184 T CA -0.726 61.402 62.100 0.047 0.000 1.050 184 T CB 1.244 70.139 68.868 0.046 0.000 1.159 184 T HN 0.510 nan 8.240 nan 0.000 0.469 185 L N 0.292 121.662 121.223 0.244 0.000 2.510 185 L HA 1.067 5.462 4.340 0.091 0.000 0.252 185 L C -0.590 176.413 176.870 0.222 0.000 1.091 185 L CA -0.846 54.141 54.840 0.245 0.000 0.888 185 L CB 1.562 43.796 42.059 0.291 0.000 1.507 185 L HN 0.722 nan 8.230 nan 0.000 0.407 186 S N -0.907 114.957 115.700 0.274 0.000 2.638 186 S HA 0.921 5.446 4.470 0.091 0.000 0.274 186 S C -0.824 174.048 174.600 0.453 0.000 1.157 186 S CA -0.187 58.196 58.200 0.304 0.000 0.826 186 S CB 1.231 64.564 63.200 0.221 0.000 1.139 186 S HN 1.324 nan 8.310 nan 0.000 0.474 187 S N 0.205 116.184 115.700 0.465 0.000 2.537 187 S HA 0.785 5.310 4.470 0.091 0.000 0.270 187 S C -1.280 173.655 174.600 0.557 0.000 1.142 187 S CA -0.206 58.307 58.200 0.521 0.000 0.870 187 S CB 1.359 64.850 63.200 0.485 0.000 1.112 187 S HN 1.682 nan 8.310 nan 0.000 0.466 188 S N 1.943 117.881 115.700 0.397 0.000 2.568 188 S HA 0.887 5.411 4.470 0.091 0.000 0.293 188 S C -1.145 173.316 174.600 -0.231 0.000 1.089 188 S CA -0.755 57.525 58.200 0.134 0.000 0.945 188 S CB 1.608 64.954 63.200 0.243 0.000 1.077 188 S HN 1.210 nan 8.310 nan 0.000 0.485 189 V N 1.438 121.016 119.914 -0.561 0.000 2.808 189 V HA 0.699 4.874 4.120 0.091 0.000 0.308 189 V C -1.226 174.630 176.094 -0.397 0.000 1.099 189 V CA -0.125 61.769 62.300 -0.678 0.000 0.920 189 V CB 2.292 33.299 31.823 -1.359 0.000 1.014 189 V HN 1.129 nan 8.190 nan 0.000 0.425 190 T N 6.296 120.700 114.554 -0.250 0.000 2.772 190 T HA 0.633 5.038 4.350 0.091 0.000 0.288 190 T C -0.488 174.135 174.700 -0.128 0.000 0.994 190 T CA -0.274 61.737 62.100 -0.149 0.000 0.951 190 T CB 1.119 69.940 68.868 -0.078 0.000 0.933 190 T HN 1.057 nan 8.240 nan 0.000 0.447 191 V N 2.195 122.043 119.914 -0.110 0.000 2.864 191 V HA 0.801 4.976 4.120 0.091 0.000 0.314 191 V C -2.973 173.091 176.094 -0.049 0.000 1.073 191 V CA -3.345 58.909 62.300 -0.077 0.000 0.956 191 V CB 1.594 33.372 31.823 -0.075 0.000 1.023 191 V HN 0.431 nan 8.190 nan 0.000 0.435 192 P HA 0.183 nan 4.420 nan 0.000 0.270 192 P C 0.699 177.987 177.300 -0.019 0.000 1.227 192 P CA 0.162 63.248 63.100 -0.023 0.000 0.788 192 P CB 0.570 32.259 31.700 -0.018 0.000 0.926 193 S N -0.300 115.391 115.700 -0.014 0.000 2.561 193 S HA -0.067 4.458 4.470 0.091 0.000 0.225 193 S C 1.616 176.213 174.600 -0.006 0.000 0.977 193 S CA 1.063 59.257 58.200 -0.010 0.000 0.926 193 S CB -0.729 62.467 63.200 -0.007 0.000 0.769 193 S HN 0.573 nan 8.310 nan 0.000 0.533 194 S N 1.544 117.240 115.700 -0.006 0.000 2.446 194 S HA 0.106 4.630 4.470 0.091 0.000 0.225 194 S C -1.098 173.501 174.600 -0.001 0.000 1.016 194 S CA 0.258 58.456 58.200 -0.003 0.000 0.943 194 S CB -1.377 61.821 63.200 -0.003 0.000 0.786 194 S HN 0.357 nan 8.310 nan 0.000 0.508 195 P HA 0.185 nan 4.420 nan 0.000 0.226 195 P C 0.540 177.842 177.300 0.004 0.000 1.161 195 P CA 0.667 63.767 63.100 -0.001 0.000 0.804 195 P CB 0.247 31.943 31.700 -0.007 0.000 0.829 196 R N -0.220 120.280 120.500 0.001 0.000 2.604 196 R HA 0.270 4.664 4.340 0.091 0.000 0.281 196 R C -2.392 173.912 176.300 0.007 0.000 1.020 196 R CA -1.856 54.249 56.100 0.007 0.000 0.899 196 R CB 1.665 31.968 30.300 0.004 0.000 1.205 196 R HN -0.124 nan 8.270 nan 0.000 0.450 197 P HA 0.015 nan 4.420 nan 0.000 0.255 197 P C 0.877 178.187 177.300 0.018 0.000 1.301 197 P CA 0.268 63.379 63.100 0.019 0.000 0.817 197 P CB 0.461 32.173 31.700 0.020 0.000 1.259 198 S N -0.056 115.651 115.700 0.013 0.000 2.387 198 S HA -0.144 4.380 4.470 0.091 0.000 0.230 198 S C 0.779 175.388 174.600 0.015 0.000 1.035 198 S CA 1.084 59.291 58.200 0.012 0.000 1.014 198 S CB -0.233 62.972 63.200 0.008 0.000 0.836 198 S HN 0.310 nan 8.310 nan 0.000 0.466 199 E N -0.726 119.485 120.200 0.018 0.000 2.404 199 E HA 0.408 4.812 4.350 0.091 0.000 0.264 199 E C -1.074 175.545 176.600 0.032 0.000 0.946 199 E CA -0.829 55.585 56.400 0.023 0.000 0.806 199 E CB 1.350 31.062 29.700 0.021 0.000 1.334 199 E HN -0.044 nan 8.360 nan 0.000 0.429 200 T N 0.968 115.545 114.554 0.039 0.000 2.817 200 T HA 0.346 4.750 4.350 0.091 0.000 0.293 200 T C -0.715 174.031 174.700 0.076 0.000 0.964 200 T CA -0.377 61.755 62.100 0.053 0.000 1.085 200 T CB 0.616 69.512 68.868 0.046 0.000 0.921 200 T HN 0.064 nan 8.240 nan 0.000 0.502 201 V N 4.241 124.218 119.914 0.105 0.000 2.443 201 V HA 0.510 4.684 4.120 0.091 0.000 0.293 201 V C -0.065 176.171 176.094 0.236 0.000 1.021 201 V CA -0.617 61.787 62.300 0.174 0.000 0.848 201 V CB 2.004 33.916 31.823 0.149 0.000 0.998 201 V HN 0.982 nan 8.190 nan 0.000 0.424 202 T N 3.700 118.406 114.554 0.253 0.000 2.886 202 T HA 0.425 4.829 4.350 0.091 0.000 0.292 202 T C -0.314 174.371 174.700 -0.025 0.000 1.012 202 T CA -0.466 61.712 62.100 0.130 0.000 0.982 202 T CB 1.344 70.237 68.868 0.042 0.000 1.018 202 T HN 0.889 nan 8.240 nan 0.000 0.451 203 c N 2.474 120.846 118.600 -0.380 0.000 2.341 203 c HA 0.762 5.386 4.570 0.091 0.000 0.338 203 c C -0.096 173.693 174.090 -0.501 0.000 1.257 203 c CA -1.234 54.501 56.329 -0.990 0.000 1.883 203 c CB -0.858 40.741 42.510 -1.519 0.000 2.334 203 c HN 0.904 nan 8.230 nan 0.000 0.524 204 N N 1.317 119.741 118.700 -0.460 0.000 2.479 204 N HA 0.515 5.310 4.740 0.091 0.000 0.261 204 N C -0.757 174.597 175.510 -0.260 0.000 0.979 204 N CA -0.472 52.417 53.050 -0.268 0.000 0.930 204 N CB 1.917 40.295 38.487 -0.183 0.000 1.172 204 N HN 0.859 nan 8.380 nan 0.000 0.499 205 V N 0.859 120.643 119.914 -0.216 0.000 2.417 205 V HA 0.914 5.089 4.120 0.091 0.000 0.291 205 V C -0.486 175.522 176.094 -0.143 0.000 1.024 205 V CA -0.591 61.593 62.300 -0.194 0.000 0.861 205 V CB 0.858 32.557 31.823 -0.207 0.000 0.985 205 V HN 0.667 nan 8.190 nan 0.000 0.436 206 A N 5.065 127.809 122.820 -0.128 0.000 2.337 206 A HA 0.723 5.097 4.320 0.091 0.000 0.329 206 A C -0.532 177.014 177.584 -0.063 0.000 1.146 206 A CA -0.599 51.386 52.037 -0.087 0.000 0.800 206 A CB 0.921 19.871 19.000 -0.084 0.000 1.220 206 A HN 1.264 nan 8.150 nan 0.000 0.472 207 H N 3.822 122.795 119.070 -0.161 0.000 2.917 207 H HA 0.272 4.883 4.556 0.093 0.000 0.279 207 H C -2.429 172.834 175.328 -0.109 0.000 1.211 207 H CA -1.722 54.219 56.048 -0.178 0.000 1.534 207 H CB 1.720 31.368 29.762 -0.191 0.000 1.581 207 H HN 0.378 nan 8.280 nan 0.000 0.510 208 P HA -0.208 nan 4.420 nan 0.000 0.215 208 P C 1.495 178.605 177.300 -0.316 0.000 1.163 208 P CA 2.360 65.317 63.100 -0.239 0.000 0.894 208 P CB 0.172 31.767 31.700 -0.174 0.000 0.791 209 A N -0.143 122.380 122.820 -0.494 0.000 1.948 209 A HA -0.232 4.142 4.320 0.091 0.000 0.220 209 A C 2.244 179.662 177.584 -0.277 0.000 1.177 209 A CA 2.613 54.426 52.037 -0.373 0.000 0.636 209 A CB -1.585 17.198 19.000 -0.362 0.000 0.815 209 A HN 0.383 nan 8.150 nan 0.000 0.449 210 S N -2.036 113.438 115.700 -0.377 0.000 2.556 210 S HA 0.254 4.779 4.470 0.091 0.000 0.216 210 S C 0.541 175.117 174.600 -0.039 0.000 0.970 210 S CA 0.799 58.967 58.200 -0.054 0.000 0.912 210 S CB -0.435 62.889 63.200 0.205 0.000 0.790 210 S HN 0.861 nan 8.310 nan 0.000 0.504 211 S N 0.905 116.545 115.700 -0.100 0.000 3.711 211 S HA -0.119 4.405 4.470 0.091 0.000 0.374 211 S C -0.046 174.536 174.600 -0.029 0.000 0.969 211 S CA 0.874 59.037 58.200 -0.062 0.000 1.198 211 S CB -2.230 60.946 63.200 -0.040 0.000 0.903 211 S HN 0.766 nan 8.310 nan 0.000 0.493 212 T N 1.391 115.934 114.554 -0.019 0.000 2.856 212 T HA 0.642 5.046 4.350 0.091 0.000 0.283 212 T C -0.161 174.527 174.700 -0.020 0.000 1.008 212 T CA -0.703 61.400 62.100 0.004 0.000 0.997 212 T CB 1.690 70.591 68.868 0.054 0.000 0.992 212 T HN 0.209 nan 8.240 nan 0.000 0.454 213 K N 2.683 123.066 120.400 -0.030 0.000 2.705 213 K HA 0.547 4.922 4.320 0.091 0.000 0.238 213 K C -1.595 174.974 176.600 -0.052 0.000 0.996 213 K CA -0.403 55.856 56.287 -0.047 0.000 1.007 213 K CB 0.728 33.202 32.500 -0.044 0.000 1.206 213 K HN 0.371 nan 8.250 nan 0.000 0.488 214 V N 3.674 123.546 119.914 -0.070 0.000 2.427 214 V HA 0.434 4.609 4.120 0.091 0.000 0.286 214 V C -0.718 175.319 176.094 -0.094 0.000 1.034 214 V CA -0.615 61.640 62.300 -0.075 0.000 0.893 214 V CB 1.710 33.482 31.823 -0.086 0.000 0.982 214 V HN 0.688 nan 8.190 nan 0.000 0.452 215 D N 4.124 124.480 120.400 -0.074 0.000 2.453 215 D HA 0.349 5.043 4.640 0.091 0.000 0.238 215 D C -0.389 175.875 176.300 -0.060 0.000 1.088 215 D CA -0.571 53.382 54.000 -0.078 0.000 0.854 215 D CB 1.953 42.722 40.800 -0.051 0.000 1.076 215 D HN 0.275 nan 8.370 nan 0.000 0.533 216 K N 1.750 122.101 120.400 -0.081 0.000 2.206 216 K HA 0.256 4.630 4.320 0.091 0.000 0.264 216 K C -0.475 176.125 176.600 0.000 0.000 0.967 216 K CA -0.691 55.575 56.287 -0.036 0.000 0.844 216 K CB 1.256 33.732 32.500 -0.041 0.000 1.099 216 K HN 0.083 nan 8.250 nan 0.000 0.441 217 K N 5.020 125.441 120.400 0.035 0.000 2.172 217 K HA 0.296 4.671 4.320 0.091 0.000 0.276 217 K C -0.529 176.129 176.600 0.096 0.000 1.013 217 K CA -0.648 55.679 56.287 0.066 0.000 0.913 217 K CB 0.615 33.146 32.500 0.052 0.000 1.055 217 K HN 0.518 nan 8.250 nan 0.000 0.461 218 I N 6.399 127.050 120.570 0.135 0.000 2.291 218 I HA 0.118 4.342 4.170 0.091 0.000 0.290 218 I C 0.099 176.274 176.117 0.097 0.000 1.050 218 I CA -0.606 60.779 61.300 0.141 0.000 1.245 218 I CB 0.449 38.569 38.000 0.199 0.000 1.405 218 I HN 0.348 nan 8.210 nan 0.000 0.478 219 V N 5.548 125.509 119.914 0.077 0.000 2.667 219 V HA 0.706 4.880 4.120 0.091 0.000 0.308 219 V C -2.432 173.691 176.094 0.048 0.000 1.048 219 V CA -2.293 60.041 62.300 0.056 0.000 0.928 219 V CB 1.288 33.140 31.823 0.048 0.000 1.004 219 V HN 0.441 nan 8.190 nan 0.000 0.444 220 P HA 0.190 nan 4.420 nan 0.000 0.270 220 P C 0.056 177.373 177.300 0.027 0.000 1.216 220 P CA 0.458 63.576 63.100 0.030 0.000 0.788 220 P CB 0.151 31.865 31.700 0.023 0.000 0.883 221 R N -0.200 120.313 120.500 0.023 0.000 4.047 221 R HA -0.162 4.232 4.340 0.091 0.000 0.412 221 R C -0.427 175.885 176.300 0.021 0.000 0.241 221 R CA 0.470 56.581 56.100 0.019 0.000 1.313 221 R CB -1.258 29.052 30.300 0.017 0.000 1.148 221 R HN 0.576 nan 8.270 nan 0.000 0.488 222 D N 0.000 120.409 120.400 0.015 0.000 6.856 222 D HA 0.000 4.694 4.640 0.091 0.000 0.175 222 D CA 0.000 54.007 54.000 0.012 0.000 0.868 222 D CB 0.000 40.802 40.800 0.003 0.000 0.688 222 D HN 0.000 nan 8.370 nan 0.000 0.683