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 1cd2_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNQQKSLTLI VALTTSYGIG RSNSLPWKLK KEISYFKRVT SFVPTFDSFE DATA SEQUENCE SMNVVLMGRK TWESIPLQFR PLKGRINVVI TRNESLDLGN GIHSAKSLDH DATA SEQUENCE ALELLYRTYG SESSVQINRI FVIGGAQLYK AAMDHPKLDR IMATIIYKDI DATA SEQUENCE HCDVFFPLKF RDKEWSSVWK KEKHSDLESW VGTKVPHGKI NEDGFDYEFE DATA SEQUENCE MWTRDL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.447 176.300 0.245 0.000 1.140 1 M CA 0.000 55.337 55.300 0.062 0.000 0.988 1 M CB 0.000 32.624 32.600 0.040 0.000 1.302 2 N N 0.775 119.593 118.700 0.197 0.000 2.109 2 N HA -0.047 4.665 4.740 -0.047 0.000 0.188 2 N C 0.252 175.963 175.510 0.334 0.000 1.034 2 N CA 1.525 54.690 53.050 0.192 0.000 0.846 2 N CB 0.442 38.978 38.487 0.082 0.000 1.010 2 N HN 0.434 nan 8.380 nan 0.000 0.425 3 Q N 0.227 120.231 119.800 0.340 0.000 2.275 3 Q HA 0.106 4.417 4.340 -0.047 0.000 0.258 3 Q C -0.613 175.541 176.000 0.256 0.000 0.960 3 Q CA -0.580 55.476 55.803 0.422 0.000 0.801 3 Q CB 1.627 30.534 28.738 0.282 0.000 1.302 3 Q HN 0.364 nan 8.270 nan 0.000 0.433 4 Q N 3.699 123.621 119.800 0.204 0.000 2.387 4 Q HA 0.278 4.589 4.340 -0.047 0.000 0.208 4 Q C -0.397 175.637 176.000 0.057 0.000 0.935 4 Q CA 0.937 56.752 55.803 0.020 0.000 0.891 4 Q CB 0.461 29.087 28.738 -0.188 0.000 1.007 4 Q HN 0.544 nan 8.270 nan 0.000 0.548 5 K N 1.008 121.473 120.400 0.108 0.000 2.168 5 K HA 0.352 4.644 4.320 -0.047 0.000 0.258 5 K C -0.411 176.248 176.600 0.099 0.000 1.010 5 K CA -0.252 56.093 56.287 0.096 0.000 0.929 5 K CB 1.218 33.793 32.500 0.125 0.000 0.998 5 K HN 0.074 nan 8.250 nan 0.000 0.479 6 S N 1.032 116.775 115.700 0.071 0.000 2.617 6 S HA 0.334 4.776 4.470 -0.047 0.000 0.269 6 S C -0.014 174.604 174.600 0.030 0.000 1.292 6 S CA -0.702 57.537 58.200 0.064 0.000 1.010 6 S CB 0.434 63.674 63.200 0.066 0.000 0.944 6 S HN 0.285 nan 8.310 nan 0.000 0.536 7 L N 1.692 122.928 121.223 0.022 0.000 2.334 7 L HA 0.554 4.865 4.340 -0.047 0.000 0.272 7 L C -0.124 176.732 176.870 -0.023 0.000 1.020 7 L CA -0.577 54.246 54.840 -0.029 0.000 0.812 7 L CB 1.864 43.897 42.059 -0.044 0.000 1.264 7 L HN 0.514 nan 8.230 nan 0.000 0.439 8 T N 2.631 117.138 114.554 -0.079 0.000 2.848 8 T HA 0.475 4.796 4.350 -0.047 0.000 0.285 8 T C -0.608 174.151 174.700 0.098 0.000 0.995 8 T CA -0.402 61.673 62.100 -0.042 0.000 0.970 8 T CB 1.950 70.739 68.868 -0.131 0.000 0.976 8 T HN 0.324 nan 8.240 nan 0.000 0.441 9 L N 4.033 125.321 121.223 0.108 0.000 2.325 9 L HA 0.759 5.070 4.340 -0.047 0.000 0.279 9 L C -0.909 176.069 176.870 0.179 0.000 1.054 9 L CA -0.878 54.061 54.840 0.165 0.000 0.804 9 L CB 0.984 43.062 42.059 0.032 0.000 1.200 9 L HN 0.680 nan 8.230 nan 0.000 0.436 10 I N 5.209 125.951 120.570 0.286 0.000 2.498 10 I HA 0.636 4.778 4.170 -0.047 0.000 0.290 10 I C -1.632 174.637 176.117 0.253 0.000 1.032 10 I CA -0.469 60.983 61.300 0.253 0.000 1.073 10 I CB 1.928 40.091 38.000 0.272 0.000 1.251 10 I HN 0.466 nan 8.210 nan 0.000 0.426 11 V N 6.365 126.352 119.914 0.123 0.000 3.147 11 V HA 0.905 4.997 4.120 -0.047 0.000 0.306 11 V C -1.405 174.749 176.094 0.100 0.000 1.209 11 V CA -0.239 62.120 62.300 0.098 0.000 1.023 11 V CB 2.274 33.955 31.823 -0.236 0.000 1.059 11 V HN 0.861 nan 8.190 nan 0.000 0.435 12 A N 5.965 128.870 122.820 0.142 0.000 2.332 12 A HA 0.847 5.139 4.320 -0.047 0.000 0.300 12 A C -1.267 176.391 177.584 0.124 0.000 1.153 12 A CA -0.473 51.618 52.037 0.090 0.000 0.764 12 A CB 1.036 20.123 19.000 0.145 0.000 1.174 12 A HN 1.443 nan 8.150 nan 0.000 0.467 13 L N 0.686 121.861 121.223 -0.080 0.000 2.376 13 L HA 0.881 5.192 4.340 -0.047 0.000 0.258 13 L C 0.042 176.777 176.870 -0.225 0.000 1.013 13 L CA -0.405 54.404 54.840 -0.050 0.000 0.822 13 L CB 0.528 42.538 42.059 -0.083 0.000 1.388 13 L HN 0.705 nan 8.230 nan 0.000 0.413 14 T N -2.492 111.987 114.554 -0.125 0.000 2.788 14 T HA 0.299 4.621 4.350 -0.047 0.000 0.280 14 T C 1.323 175.852 174.700 -0.286 0.000 0.984 14 T CA 0.468 62.459 62.100 -0.181 0.000 0.972 14 T CB 0.399 69.262 68.868 -0.008 0.000 1.039 14 T HN 0.868 nan 8.240 nan 0.000 0.530 15 T N -1.523 112.876 114.554 -0.259 0.000 3.051 15 T HA -0.027 4.295 4.350 -0.047 0.000 0.269 15 T C 1.688 176.247 174.700 -0.235 0.000 1.127 15 T CA 0.844 62.768 62.100 -0.293 0.000 1.107 15 T CB -0.480 68.313 68.868 -0.125 0.000 0.898 15 T HN 0.484 nan 8.240 nan 0.000 0.517 16 S N 0.146 115.812 115.700 -0.058 0.000 2.540 16 S HA 0.300 4.741 4.470 -0.047 0.000 0.218 16 S C -0.269 174.586 174.600 0.425 0.000 0.977 16 S CA -0.701 57.606 58.200 0.179 0.000 0.918 16 S CB -0.465 62.868 63.200 0.221 0.000 0.806 16 S HN 0.616 nan 8.310 nan 0.000 0.496 17 Y N -0.676 119.706 120.300 0.137 0.000 4.569 17 Y HA -0.216 4.306 4.550 -0.046 0.000 0.237 17 Y C 0.943 177.018 175.900 0.292 0.000 1.090 17 Y CA 0.241 58.456 58.100 0.192 0.000 2.052 17 Y CB -2.057 36.546 38.460 0.237 0.000 1.621 17 Y HN 0.325 nan 8.280 nan 0.000 0.682 18 G N 1.160 110.122 108.800 0.269 0.000 2.380 18 G HA2 0.460 4.392 3.960 -0.047 0.000 0.262 18 G HA3 0.460 4.392 3.960 -0.047 0.000 0.262 18 G C 0.971 175.868 174.900 -0.005 0.000 1.243 18 G CA 0.059 45.069 45.100 -0.151 0.000 0.865 18 G HN 0.711 nan 8.290 nan 0.000 0.513 19 I N 0.065 120.564 120.570 -0.119 0.000 4.456 19 I HA 0.533 4.674 4.170 -0.047 0.000 0.329 19 I C 0.631 176.641 176.117 -0.178 0.000 1.313 19 I CA -0.158 61.158 61.300 0.028 0.000 1.205 19 I CB 0.926 39.050 38.000 0.206 0.000 1.179 19 I HN 0.559 nan 8.210 nan 0.000 0.419 20 G N 1.212 109.843 108.800 -0.282 0.000 2.660 20 G HA2 0.634 4.565 3.960 -0.047 0.000 0.290 20 G HA3 0.634 4.565 3.960 -0.047 0.000 0.290 20 G C -1.874 172.848 174.900 -0.296 0.000 1.432 20 G CA -0.720 44.192 45.100 -0.314 0.000 0.807 20 G HN 0.102 nan 8.290 nan 0.000 0.485 21 R N 0.266 120.615 120.500 -0.251 0.000 2.515 21 R HA 0.468 4.780 4.340 -0.047 0.000 0.278 21 R C -0.364 175.862 176.300 -0.124 0.000 1.107 21 R CA -0.152 55.845 56.100 -0.172 0.000 0.945 21 R CB 1.456 31.678 30.300 -0.130 0.000 1.219 21 R HN 1.075 nan 8.270 nan 0.000 0.434 22 S N 2.618 118.271 115.700 -0.079 0.000 3.628 22 S HA -0.215 4.227 4.470 -0.047 0.000 0.373 22 S C 0.336 174.890 174.600 -0.077 0.000 0.968 22 S CA 1.231 59.396 58.200 -0.058 0.000 1.215 22 S CB -1.208 61.966 63.200 -0.042 0.000 0.912 22 S HN 0.978 nan 8.310 nan 0.000 0.495 23 N N -0.605 118.043 118.700 -0.086 0.000 2.714 23 N HA -0.211 4.500 4.740 -0.047 0.000 0.250 23 N C -0.452 174.984 175.510 -0.123 0.000 1.117 23 N CA 1.425 54.421 53.050 -0.091 0.000 0.719 23 N CB -1.002 37.446 38.487 -0.065 0.000 1.081 23 N HN 0.826 nan 8.380 nan 0.000 0.557 24 S N -1.460 114.144 115.700 -0.159 0.000 2.579 24 S HA 0.734 5.175 4.470 -0.047 0.000 0.272 24 S C -1.239 173.173 174.600 -0.313 0.000 1.141 24 S CA -0.849 57.226 58.200 -0.210 0.000 0.843 24 S CB 0.613 63.707 63.200 -0.176 0.000 1.122 24 S HN 0.412 nan 8.310 nan 0.000 0.468 25 L N 2.030 123.000 121.223 -0.422 0.000 2.326 25 L HA 0.615 4.927 4.340 -0.047 0.000 0.278 25 L C -1.887 174.504 176.870 -0.799 0.000 1.092 25 L CA -1.348 53.055 54.840 -0.728 0.000 0.810 25 L CB -0.309 41.199 42.059 -0.918 0.000 1.153 25 L HN 0.377 nan 8.230 nan 0.000 0.439 26 P HA 0.053 nan 4.420 nan 0.000 0.263 26 P C -1.168 176.037 177.300 -0.159 0.000 1.386 26 P CA 0.279 63.139 63.100 -0.400 0.000 0.797 26 P CB -0.539 31.038 31.700 -0.205 0.000 1.381 27 W N -0.198 121.037 121.300 -0.108 0.000 3.042 27 W HA 0.563 5.194 4.660 -0.047 0.000 0.342 27 W C -1.216 175.171 176.519 -0.221 0.000 1.240 27 W CA -1.483 55.737 57.345 -0.208 0.000 1.166 27 W CB 0.605 29.715 29.460 -0.582 0.000 1.469 27 W HN -0.260 nan 8.180 nan 0.000 0.579 28 K N 1.844 122.299 120.400 0.093 0.000 2.530 28 K HA 0.629 4.920 4.320 -0.047 0.000 0.230 28 K C -1.561 175.049 176.600 0.017 0.000 1.002 28 K CA -0.624 55.690 56.287 0.046 0.000 1.014 28 K CB 0.877 33.413 32.500 0.060 0.000 1.286 28 K HN 0.373 nan 8.250 nan 0.000 0.480 29 L N 4.105 125.338 121.223 0.016 0.000 2.401 29 L HA 0.268 4.579 4.340 -0.047 0.000 0.263 29 L C 1.206 178.071 176.870 -0.008 0.000 1.004 29 L CA -0.286 54.525 54.840 -0.048 0.000 0.881 29 L CB 1.297 43.200 42.059 -0.260 0.000 1.219 29 L HN 0.725 nan 8.230 nan 0.000 0.441 30 K N 1.987 122.403 120.400 0.027 0.000 2.057 30 K HA -0.123 4.169 4.320 -0.047 0.000 0.207 30 K C 1.227 177.867 176.600 0.065 0.000 1.049 30 K CA 1.332 57.637 56.287 0.031 0.000 0.931 30 K CB 0.382 32.908 32.500 0.043 0.000 0.714 30 K HN 0.270 nan 8.250 nan 0.000 0.440 31 K N 0.711 121.181 120.400 0.115 0.000 2.228 31 K HA -0.048 4.244 4.320 -0.047 0.000 0.202 31 K C 1.993 178.730 176.600 0.228 0.000 1.051 31 K CA 0.710 57.105 56.287 0.180 0.000 0.960 31 K CB 0.050 32.689 32.500 0.232 0.000 0.743 31 K HN 0.298 nan 8.250 nan 0.000 0.458 32 E N 1.113 121.389 120.200 0.126 0.000 2.051 32 E HA -0.086 4.235 4.350 -0.047 0.000 0.189 32 E C 1.913 178.605 176.600 0.153 0.000 0.979 32 E CA 0.577 57.007 56.400 0.049 0.000 0.803 32 E CB -0.021 29.419 29.700 -0.434 0.000 0.761 32 E HN 0.078 nan 8.360 nan 0.000 0.451 33 I N 0.988 121.602 120.570 0.072 0.000 2.493 33 I HA -0.182 3.960 4.170 -0.047 0.000 0.254 33 I C 2.176 178.367 176.117 0.123 0.000 1.160 33 I CA 0.895 62.231 61.300 0.059 0.000 1.445 33 I CB -0.156 37.797 38.000 -0.078 0.000 1.086 33 I HN -0.062 nan 8.210 nan 0.000 0.433 34 S N -0.562 115.204 115.700 0.109 0.000 2.368 34 S HA -0.230 4.212 4.470 -0.047 0.000 0.225 34 S C 1.925 176.590 174.600 0.108 0.000 1.030 34 S CA 1.419 59.676 58.200 0.095 0.000 0.999 34 S CB -0.566 62.690 63.200 0.092 0.000 0.844 34 S HN 0.617 nan 8.310 nan 0.000 0.459 35 Y N 1.644 121.955 120.300 0.019 0.000 2.145 35 Y HA -0.177 4.320 4.550 -0.088 0.000 0.286 35 Y C 2.005 177.864 175.900 -0.068 0.000 1.145 35 Y CA 1.524 59.568 58.100 -0.093 0.000 1.148 35 Y CB -0.677 37.652 38.460 -0.218 0.000 0.981 35 Y HN 0.274 nan 8.280 nan 0.000 0.507 36 F N 1.498 121.397 119.950 -0.085 0.000 2.091 36 F HA -0.271 4.229 4.527 -0.045 0.000 0.299 36 F C 2.455 178.098 175.800 -0.261 0.000 1.103 36 F CA 2.568 60.463 58.000 -0.176 0.000 1.228 36 F CB -0.671 38.298 39.000 -0.051 0.000 0.984 36 F HN 0.060 nan 8.300 nan 0.000 0.477 37 K N 0.669 121.032 120.400 -0.061 0.000 2.063 37 K HA -0.241 4.050 4.320 -0.047 0.000 0.208 37 K C 2.476 178.904 176.600 -0.287 0.000 1.048 37 K CA 1.819 58.005 56.287 -0.168 0.000 0.928 37 K CB -0.384 32.128 32.500 0.020 0.000 0.713 37 K HN 0.466 nan 8.250 nan 0.000 0.442 38 R N 0.328 120.664 120.500 -0.272 0.000 2.200 38 R HA -0.012 4.300 4.340 -0.047 0.000 0.208 38 R C 1.711 177.817 176.300 -0.324 0.000 1.033 38 R CA 0.886 56.843 56.100 -0.239 0.000 1.000 38 R CB -0.146 30.041 30.300 -0.189 0.000 0.906 38 R HN 0.065 nan 8.270 nan 0.000 0.462 39 V N 2.017 121.601 119.914 -0.550 0.000 2.283 39 V HA -0.182 3.910 4.120 -0.047 0.000 0.243 39 V C 2.464 178.214 176.094 -0.574 0.000 1.039 39 V CA 2.326 64.308 62.300 -0.528 0.000 1.016 39 V CB -0.591 30.810 31.823 -0.703 0.000 0.650 39 V HN 0.629 nan 8.190 nan 0.000 0.449 40 T N -1.511 112.489 114.554 -0.923 0.000 3.098 40 T HA -0.074 4.248 4.350 -0.047 0.000 0.266 40 T C 1.446 175.836 174.700 -0.517 0.000 1.145 40 T CA 1.238 62.640 62.100 -1.163 0.000 1.092 40 T CB -0.200 67.910 68.868 -1.265 0.000 0.908 40 T HN 0.594 nan 8.240 nan 0.000 0.526 41 S N -0.503 115.014 115.700 -0.306 0.000 2.666 41 S HA 0.334 4.776 4.470 -0.047 0.000 0.239 41 S C 0.012 174.582 174.600 -0.051 0.000 1.031 41 S CA -0.955 57.161 58.200 -0.139 0.000 1.015 41 S CB -0.562 62.564 63.200 -0.124 0.000 0.981 41 S HN 0.439 nan 8.310 nan 0.000 0.547 42 F N 4.681 124.525 119.950 -0.177 0.000 2.472 42 F HA 0.559 5.118 4.527 0.053 0.000 0.364 42 F C -0.403 175.317 175.800 -0.134 0.000 1.090 42 F CA -0.748 57.161 58.000 -0.151 0.000 1.188 42 F CB 1.065 39.961 39.000 -0.174 0.000 1.105 42 F HN 0.130 nan 8.300 nan 0.000 0.536 43 V N 4.639 124.042 119.914 -0.852 0.000 2.709 43 V HA 0.601 4.693 4.120 -0.047 0.000 0.308 43 V C -2.673 172.906 176.094 -0.858 0.000 1.062 43 V CA -2.723 59.102 62.300 -0.790 0.000 0.901 43 V CB 1.276 32.876 31.823 -0.372 0.000 1.003 43 V HN 0.646 nan 8.190 nan 0.000 0.425 44 P HA 0.040 nan 4.420 nan 0.000 0.266 44 P C 1.446 178.656 177.300 -0.150 0.000 1.186 44 P CA 0.935 63.828 63.100 -0.345 0.000 0.767 44 P CB 0.494 32.090 31.700 -0.173 0.000 0.820 45 T N -0.527 114.016 114.554 -0.019 0.000 2.737 45 T HA -0.269 4.053 4.350 -0.047 0.000 0.269 45 T C 1.509 176.284 174.700 0.124 0.000 1.040 45 T CA 1.393 63.509 62.100 0.028 0.000 1.142 45 T CB -1.040 67.877 68.868 0.082 0.000 0.861 45 T HN 0.273 nan 8.240 nan 0.000 0.456 46 F N 2.084 122.073 119.950 0.065 0.000 2.219 46 F HA 0.175 4.671 4.527 -0.052 0.000 0.294 46 F C 1.748 177.689 175.800 0.234 0.000 1.086 46 F CA 0.909 59.031 58.000 0.203 0.000 1.330 46 F CB -0.072 38.990 39.000 0.103 0.000 1.047 46 F HN 0.086 nan 8.300 nan 0.000 0.495 47 D N -0.774 119.705 120.400 0.133 0.000 2.363 47 D HA -0.051 4.560 4.640 -0.047 0.000 0.220 47 D C 2.285 178.547 176.300 -0.064 0.000 0.994 47 D CA 0.469 54.474 54.000 0.008 0.000 0.890 47 D CB 0.010 40.795 40.800 -0.025 0.000 0.906 47 D HN 0.161 nan 8.370 nan 0.000 0.530 48 S N 0.070 115.701 115.700 -0.114 0.000 2.400 48 S HA -0.142 4.299 4.470 -0.047 0.000 0.232 48 S C 1.519 175.942 174.600 -0.294 0.000 1.025 48 S CA 0.714 58.758 58.200 -0.259 0.000 0.993 48 S CB -0.147 62.834 63.200 -0.365 0.000 0.808 48 S HN 0.200 nan 8.310 nan 0.000 0.478 49 F N 2.243 122.093 119.950 -0.167 0.000 2.010 49 F HA -0.156 4.345 4.527 -0.043 0.000 0.296 49 F C 2.776 178.503 175.800 -0.122 0.000 1.146 49 F CA 1.629 59.535 58.000 -0.158 0.000 1.181 49 F CB -0.688 38.172 39.000 -0.234 0.000 0.965 49 F HN 0.258 nan 8.300 nan 0.000 0.480 50 E N 0.436 120.680 120.200 0.073 0.000 2.042 50 E HA -0.036 4.285 4.350 -0.047 0.000 0.189 50 E C 0.707 177.295 176.600 -0.020 0.000 0.974 50 E CA 0.769 57.179 56.400 0.018 0.000 0.806 50 E CB -1.164 28.538 29.700 0.003 0.000 0.769 50 E HN 0.228 nan 8.360 nan 0.000 0.451 51 S N 1.583 117.256 115.700 -0.045 0.000 2.552 51 S HA 0.180 4.622 4.470 -0.047 0.000 0.289 51 S C 0.417 174.960 174.600 -0.094 0.000 1.304 51 S CA 0.362 58.517 58.200 -0.075 0.000 1.063 51 S CB 0.254 63.399 63.200 -0.092 0.000 0.848 51 S HN 0.242 nan 8.310 nan 0.000 0.499 52 M N 2.627 122.167 119.600 -0.099 0.000 2.619 52 M HA 0.399 4.850 4.480 -0.047 0.000 0.297 52 M C -0.670 175.579 176.300 -0.084 0.000 1.229 52 M CA -0.859 54.384 55.300 -0.096 0.000 0.860 52 M CB 1.900 34.435 32.600 -0.107 0.000 1.741 52 M HN 0.503 nan 8.290 nan 0.000 0.462 53 N N 0.491 119.167 118.700 -0.040 0.000 2.485 53 N HA 0.686 5.397 4.740 -0.047 0.000 0.280 53 N C -1.267 174.263 175.510 0.033 0.000 1.205 53 N CA -0.414 52.659 53.050 0.037 0.000 0.959 53 N CB 1.937 40.538 38.487 0.189 0.000 1.206 53 N HN 0.300 nan 8.380 nan 0.000 0.545 54 V N 0.556 120.524 119.914 0.090 0.000 2.604 54 V HA 0.494 4.585 4.120 -0.047 0.000 0.305 54 V C -0.136 176.072 176.094 0.190 0.000 1.043 54 V CA -0.933 61.416 62.300 0.082 0.000 0.888 54 V CB 1.740 33.570 31.823 0.013 0.000 0.995 54 V HN 0.477 nan 8.190 nan 0.000 0.429 55 V N 2.786 122.799 119.914 0.164 0.000 2.487 55 V HA 0.748 4.840 4.120 -0.047 0.000 0.298 55 V C -0.949 175.239 176.094 0.157 0.000 1.028 55 V CA -0.751 61.673 62.300 0.206 0.000 0.860 55 V CB 1.411 33.350 31.823 0.195 0.000 0.991 55 V HN 0.543 nan 8.190 nan 0.000 0.427 56 L N 6.513 127.824 121.223 0.146 0.000 2.317 56 L HA 0.850 5.162 4.340 -0.047 0.000 0.281 56 L C 0.011 176.935 176.870 0.090 0.000 1.024 56 L CA -0.376 54.515 54.840 0.086 0.000 0.810 56 L CB 1.581 43.666 42.059 0.042 0.000 1.240 56 L HN 1.002 nan 8.230 nan 0.000 0.427 57 M N 0.390 120.029 119.600 0.064 0.000 2.575 57 M HA 0.863 5.314 4.480 -0.047 0.000 0.284 57 M C -0.166 176.142 176.300 0.013 0.000 1.253 57 M CA -0.727 54.601 55.300 0.047 0.000 0.861 57 M CB 1.922 34.596 32.600 0.124 0.000 1.733 57 M HN 0.490 nan 8.290 nan 0.000 0.462 58 G N 0.646 109.433 108.800 -0.021 0.000 2.504 58 G HA2 0.376 4.307 3.960 -0.047 0.000 0.288 58 G HA3 0.376 4.307 3.960 -0.047 0.000 0.288 58 G C 0.240 175.160 174.900 0.034 0.000 1.182 58 G CA -0.613 44.474 45.100 -0.022 0.000 0.894 58 G HN 1.033 nan 8.290 nan 0.000 0.521 59 R N 0.299 120.814 120.500 0.025 0.000 2.122 59 R HA -0.168 4.144 4.340 -0.047 0.000 0.236 59 R C 2.397 178.773 176.300 0.127 0.000 1.129 59 R CA 2.171 58.315 56.100 0.073 0.000 0.925 59 R CB -0.341 29.980 30.300 0.034 0.000 0.850 59 R HN 0.565 nan 8.270 nan 0.000 0.431 60 K N -0.811 119.623 120.400 0.057 0.000 2.160 60 K HA -0.124 4.168 4.320 -0.047 0.000 0.206 60 K C 2.033 178.646 176.600 0.020 0.000 1.047 60 K CA 2.102 58.408 56.287 0.032 0.000 0.930 60 K CB -0.138 32.357 32.500 -0.008 0.000 0.720 60 K HN 0.276 nan 8.250 nan 0.000 0.450 61 T N 0.297 114.863 114.554 0.021 0.000 2.904 61 T HA -0.153 4.169 4.350 -0.047 0.000 0.267 61 T C 1.100 175.827 174.700 0.046 0.000 1.059 61 T CA 0.742 62.837 62.100 -0.008 0.000 1.137 61 T CB -0.162 68.687 68.868 -0.032 0.000 0.879 61 T HN 0.460 nan 8.240 nan 0.000 0.467 62 W N 2.326 123.596 121.300 -0.050 0.000 2.332 62 W HA -0.158 4.473 4.660 -0.049 0.000 0.321 62 W C 1.703 178.204 176.519 -0.029 0.000 1.219 62 W CA 1.330 58.658 57.345 -0.029 0.000 1.277 62 W CB -0.275 29.173 29.460 -0.019 0.000 1.161 62 W HN 0.345 nan 8.180 nan 0.000 0.476 63 E N 0.220 120.369 120.200 -0.085 0.000 2.209 63 E HA -0.226 4.096 4.350 -0.047 0.000 0.196 63 E C 2.255 178.743 176.600 -0.187 0.000 0.993 63 E CA 1.873 58.175 56.400 -0.164 0.000 0.819 63 E CB -0.335 29.356 29.700 -0.014 0.000 0.745 63 E HN 0.235 nan 8.360 nan 0.000 0.477 64 S N 0.287 115.898 115.700 -0.149 0.000 2.522 64 S HA 0.005 4.446 4.470 -0.047 0.000 0.227 64 S C 0.875 175.367 174.600 -0.179 0.000 0.986 64 S CA -0.102 58.010 58.200 -0.148 0.000 0.929 64 S CB -0.183 62.938 63.200 -0.132 0.000 0.769 64 S HN 0.052 nan 8.310 nan 0.000 0.529 65 I N 3.010 123.441 120.570 -0.231 0.000 2.441 65 I HA 0.302 4.444 4.170 -0.047 0.000 0.287 65 I C -2.384 173.621 176.117 -0.188 0.000 1.049 65 I CA -2.659 58.509 61.300 -0.220 0.000 1.381 65 I CB 0.857 38.698 38.000 -0.264 0.000 1.409 65 I HN 0.028 nan 8.210 nan 0.000 0.523 66 P HA -0.023 nan 4.420 nan 0.000 0.262 66 P C 0.748 178.018 177.300 -0.051 0.000 1.182 66 P CA 0.042 63.154 63.100 0.020 0.000 0.761 66 P CB 0.683 32.551 31.700 0.280 0.000 0.795 67 L N 3.469 124.623 121.223 -0.116 0.000 2.043 67 L HA -0.297 4.015 4.340 -0.047 0.000 0.212 67 L C 2.496 179.260 176.870 -0.176 0.000 1.075 67 L CA 1.954 56.701 54.840 -0.155 0.000 0.752 67 L CB -0.443 41.542 42.059 -0.123 0.000 0.891 67 L HN 0.461 nan 8.230 nan 0.000 0.432 68 Q N -1.384 118.276 119.800 -0.234 0.000 2.170 68 Q HA -0.219 4.093 4.340 -0.047 0.000 0.203 68 Q C 1.567 177.224 176.000 -0.573 0.000 0.976 68 Q CA 1.978 57.518 55.803 -0.438 0.000 0.858 68 Q CB -0.423 27.967 28.738 -0.580 0.000 0.907 68 Q HN 0.479 nan 8.270 nan 0.000 0.433 69 F N 1.077 120.974 119.950 -0.087 0.000 2.765 69 F HA 0.265 4.765 4.527 -0.045 0.000 0.302 69 F C 0.508 176.261 175.800 -0.079 0.000 1.111 69 F CA -0.296 57.662 58.000 -0.071 0.000 1.359 69 F CB 0.381 39.339 39.000 -0.070 0.000 1.097 69 F HN 0.073 nan 8.300 nan 0.000 0.577 70 R N 0.361 120.845 120.500 -0.026 0.000 2.803 70 R HA 0.577 4.889 4.340 -0.047 0.000 0.276 70 R C -2.901 173.387 176.300 -0.019 0.000 0.978 70 R CA -2.037 54.018 56.100 -0.075 0.000 0.939 70 R CB 0.055 30.112 30.300 -0.404 0.000 1.179 70 R HN -0.239 nan 8.270 nan 0.000 0.472 71 P HA 0.032 nan 4.420 nan 0.000 0.269 71 P C -0.316 177.084 177.300 0.166 0.000 1.209 71 P CA -0.296 62.955 63.100 0.251 0.000 0.776 71 P CB 0.646 32.548 31.700 0.336 0.000 0.876 72 L N 2.444 123.785 121.223 0.197 0.000 2.562 72 L HA 0.030 4.341 4.340 -0.047 0.000 0.271 72 L C 1.299 178.249 176.870 0.133 0.000 1.167 72 L CA 0.274 55.218 54.840 0.173 0.000 0.917 72 L CB -0.398 41.787 42.059 0.209 0.000 1.187 72 L HN 0.293 nan 8.230 nan 0.000 0.482 73 K N 2.699 123.165 120.400 0.110 0.000 2.401 73 K HA 0.206 4.498 4.320 -0.047 0.000 0.278 73 K C 1.049 177.675 176.600 0.044 0.000 1.018 73 K CA 0.612 56.943 56.287 0.073 0.000 0.981 73 K CB 0.706 33.247 32.500 0.069 0.000 0.933 73 K HN 0.872 nan 8.250 nan 0.000 0.477 74 G N 2.454 111.271 108.800 0.028 0.000 2.159 74 G HA2 -0.293 3.639 3.960 -0.047 0.000 0.256 74 G HA3 -0.293 3.639 3.960 -0.047 0.000 0.256 74 G C -0.091 174.805 174.900 -0.007 0.000 0.977 74 G CA 0.076 45.176 45.100 0.001 0.000 0.652 74 G HN 0.579 nan 8.290 nan 0.000 0.531 75 R N -1.157 119.353 120.500 0.018 0.000 2.771 75 R HA 0.681 4.993 4.340 -0.047 0.000 0.274 75 R C -0.303 176.021 176.300 0.039 0.000 0.987 75 R CA -1.016 55.094 56.100 0.018 0.000 0.908 75 R CB 1.441 31.756 30.300 0.026 0.000 1.213 75 R HN 0.141 nan 8.270 nan 0.000 0.468 76 I N 1.957 122.540 120.570 0.021 0.000 2.352 76 I HA 0.145 4.287 4.170 -0.047 0.000 0.290 76 I C -0.007 176.175 176.117 0.108 0.000 1.036 76 I CA 0.054 61.387 61.300 0.055 0.000 1.336 76 I CB 0.665 38.636 38.000 -0.049 0.000 1.407 76 I HN 0.329 nan 8.210 nan 0.000 0.497 77 N N 5.793 124.573 118.700 0.133 0.000 2.473 77 N HA 0.591 5.303 4.740 -0.047 0.000 0.291 77 N C -1.183 174.392 175.510 0.107 0.000 1.083 77 N CA -0.525 52.605 53.050 0.132 0.000 0.951 77 N CB 2.510 41.096 38.487 0.165 0.000 1.164 77 N HN 0.183 nan 8.380 nan 0.000 0.480 78 V N 1.781 121.735 119.914 0.066 0.000 2.733 78 V HA 0.305 4.396 4.120 -0.047 0.000 0.306 78 V C -0.261 175.799 176.094 -0.056 0.000 1.084 78 V CA -0.861 61.456 62.300 0.028 0.000 0.905 78 V CB 2.025 33.889 31.823 0.068 0.000 1.010 78 V HN 0.306 nan 8.190 nan 0.000 0.424 79 V N 5.063 124.883 119.914 -0.157 0.000 2.435 79 V HA 0.519 4.611 4.120 -0.047 0.000 0.290 79 V C -0.252 175.780 176.094 -0.103 0.000 1.030 79 V CA -0.631 61.565 62.300 -0.172 0.000 0.881 79 V CB 1.867 33.447 31.823 -0.406 0.000 0.983 79 V HN 0.617 nan 8.190 nan 0.000 0.445 80 I N 3.708 124.242 120.570 -0.060 0.000 2.315 80 I HA 0.495 4.637 4.170 -0.047 0.000 0.291 80 I C 0.269 176.359 176.117 -0.045 0.000 1.006 80 I CA 0.282 61.557 61.300 -0.041 0.000 1.265 80 I CB 0.858 38.845 38.000 -0.022 0.000 1.387 80 I HN 0.725 nan 8.210 nan 0.000 0.475 81 T N 6.312 120.837 114.554 -0.049 0.000 3.293 81 T HA 0.338 4.660 4.350 -0.047 0.000 0.320 81 T C 0.930 175.603 174.700 -0.045 0.000 0.995 81 T CA -0.510 61.563 62.100 -0.046 0.000 1.041 81 T CB 0.986 69.818 68.868 -0.061 0.000 1.058 81 T HN 0.663 nan 8.240 nan 0.000 0.453 82 R N 2.485 122.965 120.500 -0.033 0.000 2.066 82 R HA -0.053 4.259 4.340 -0.047 0.000 0.232 82 R C 2.142 178.420 176.300 -0.037 0.000 1.131 82 R CA 1.390 57.470 56.100 -0.033 0.000 0.955 82 R CB -0.174 30.115 30.300 -0.019 0.000 0.851 82 R HN 0.511 nan 8.270 nan 0.000 0.432 83 N N 1.102 119.784 118.700 -0.030 0.000 2.106 83 N HA -0.174 4.538 4.740 -0.047 0.000 0.188 83 N C -0.216 175.273 175.510 -0.035 0.000 1.029 83 N CA 1.197 54.231 53.050 -0.027 0.000 0.848 83 N CB 0.100 38.576 38.487 -0.018 0.000 1.007 83 N HN 0.142 nan 8.380 nan 0.000 0.423 84 E N -0.691 119.484 120.200 -0.043 0.000 2.476 84 E HA -0.240 4.082 4.350 -0.047 0.000 0.251 84 E C 0.520 177.096 176.600 -0.041 0.000 1.130 84 E CA 0.421 56.790 56.400 -0.053 0.000 0.736 84 E CB -1.623 28.041 29.700 -0.060 0.000 1.298 84 E HN 0.251 nan 8.360 nan 0.000 0.400 85 S N -0.616 115.067 115.700 -0.030 0.000 2.354 85 S HA -0.124 4.317 4.470 -0.047 0.000 0.219 85 S C 0.755 175.344 174.600 -0.018 0.000 1.035 85 S CA 1.669 59.858 58.200 -0.019 0.000 1.037 85 S CB 0.115 63.310 63.200 -0.009 0.000 0.956 85 S HN 0.325 nan 8.310 nan 0.000 0.428 86 L N 1.833 123.045 121.223 -0.018 0.000 2.376 86 L HA 0.630 4.942 4.340 -0.047 0.000 0.275 86 L C -1.648 175.194 176.870 -0.046 0.000 0.987 86 L CA -0.747 54.084 54.840 -0.016 0.000 0.828 86 L CB 1.867 43.933 42.059 0.012 0.000 1.249 86 L HN 0.010 nan 8.230 nan 0.000 0.409 87 D N 3.254 123.617 120.400 -0.062 0.000 2.443 87 D HA 0.372 4.984 4.640 -0.047 0.000 0.281 87 D C -0.301 175.940 176.300 -0.098 0.000 1.210 87 D CA -0.336 53.595 54.000 -0.114 0.000 0.875 87 D CB 0.258 40.986 40.800 -0.121 0.000 1.125 87 D HN 0.513 nan 8.370 nan 0.000 0.503 88 L N -0.015 121.161 121.223 -0.078 0.000 2.479 88 L HA 0.865 5.177 4.340 -0.047 0.000 0.248 88 L C 0.969 177.802 176.870 -0.062 0.000 1.205 88 L CA -0.550 54.271 54.840 -0.031 0.000 0.817 88 L CB 0.454 42.539 42.059 0.043 0.000 1.162 88 L HN 0.516 nan 8.230 nan 0.000 0.486 89 G N 0.052 108.842 108.800 -0.016 0.000 2.316 89 G HA2 -0.075 3.857 3.960 -0.047 0.000 0.468 89 G HA3 -0.075 3.857 3.960 -0.047 0.000 0.468 89 G C -0.865 174.017 174.900 -0.030 0.000 1.523 89 G CA -0.690 44.395 45.100 -0.025 0.000 0.972 89 G HN 0.663 nan 8.290 nan 0.000 0.667 90 N N -0.170 118.520 118.700 -0.016 0.000 2.238 90 N HA 0.456 5.168 4.740 -0.047 0.000 0.222 90 N C 1.235 176.724 175.510 -0.036 0.000 1.133 90 N CA 0.758 53.798 53.050 -0.016 0.000 0.854 90 N CB 0.991 39.481 38.487 0.005 0.000 1.041 90 N HN 1.440 nan 8.380 nan 0.000 0.510 91 G N -0.278 108.469 108.800 -0.089 0.000 4.199 91 G HA2 -0.003 3.928 3.960 -0.047 0.000 0.220 91 G HA3 -0.003 3.928 3.960 -0.047 0.000 0.220 91 G C -0.699 173.997 174.900 -0.340 0.000 0.841 91 G CA -0.480 44.541 45.100 -0.132 0.000 0.973 91 G HN 0.011 nan 8.290 nan 0.000 0.743 92 I N 3.608 123.977 120.570 -0.336 0.000 2.331 92 I HA 0.403 4.545 4.170 -0.047 0.000 0.292 92 I C 0.464 176.271 176.117 -0.518 0.000 0.998 92 I CA -1.131 59.910 61.300 -0.432 0.000 1.267 92 I CB 0.320 38.201 38.000 -0.198 0.000 1.386 92 I HN 0.140 nan 8.210 nan 0.000 0.476 93 H N 3.493 122.522 119.070 -0.067 0.000 2.546 93 H HA 0.439 4.966 4.556 -0.048 0.000 0.365 93 H C -0.154 175.090 175.328 -0.140 0.000 1.220 93 H CA -0.383 55.618 56.048 -0.079 0.000 1.386 93 H CB 1.609 31.359 29.762 -0.019 0.000 1.510 93 H HN 0.483 nan 8.280 nan 0.000 0.591 94 S N -0.791 114.921 115.700 0.020 0.000 2.600 94 S HA 0.740 5.182 4.470 -0.047 0.000 0.300 94 S C -1.249 173.336 174.600 -0.025 0.000 1.087 94 S CA -0.178 57.987 58.200 -0.059 0.000 0.965 94 S CB 1.466 64.607 63.200 -0.098 0.000 1.089 94 S HN 0.940 nan 8.310 nan 0.000 0.496 95 A N 2.114 124.907 122.820 -0.045 0.000 2.590 95 A HA 0.509 4.801 4.320 -0.047 0.000 0.296 95 A C -0.107 177.451 177.584 -0.044 0.000 1.050 95 A CA -0.571 51.446 52.037 -0.033 0.000 0.697 95 A CB 0.834 19.839 19.000 0.008 0.000 1.277 95 A HN 0.768 nan 8.150 nan 0.000 0.411 96 K N 0.155 120.507 120.400 -0.080 0.000 2.217 96 K HA 0.078 4.369 4.320 -0.047 0.000 0.202 96 K C 0.744 177.364 176.600 0.034 0.000 1.051 96 K CA 1.564 57.799 56.287 -0.087 0.000 0.952 96 K CB -0.019 32.304 32.500 -0.296 0.000 0.736 96 K HN 0.971 nan 8.250 nan 0.000 0.453 97 S N -2.148 113.626 115.700 0.124 0.000 2.661 97 S HA 0.139 4.581 4.470 -0.047 0.000 0.268 97 S C 0.435 175.083 174.600 0.081 0.000 1.162 97 S CA -0.998 57.275 58.200 0.121 0.000 0.817 97 S CB 0.481 63.798 63.200 0.195 0.000 1.141 97 S HN 0.040 nan 8.310 nan 0.000 0.477 98 L N 0.782 122.030 121.223 0.042 0.000 2.017 98 L HA -0.075 4.237 4.340 -0.047 0.000 0.208 98 L C 1.836 178.686 176.870 -0.034 0.000 1.073 98 L CA 2.071 56.902 54.840 -0.015 0.000 0.745 98 L CB -0.563 41.483 42.059 -0.021 0.000 0.894 98 L HN 0.775 nan 8.230 nan 0.000 0.432 99 D N -1.268 119.132 120.400 0.001 0.000 2.144 99 D HA -0.215 4.397 4.640 -0.047 0.000 0.199 99 D C 1.863 178.087 176.300 -0.127 0.000 0.984 99 D CA 1.544 55.515 54.000 -0.049 0.000 0.834 99 D CB -0.194 40.564 40.800 -0.069 0.000 0.955 99 D HN 0.556 nan 8.370 nan 0.000 0.465 100 H N 0.906 119.960 119.070 -0.027 0.000 2.353 100 H HA -0.013 4.515 4.556 -0.048 0.000 0.300 100 H C 2.201 177.482 175.328 -0.078 0.000 1.090 100 H CA 1.494 57.517 56.048 -0.041 0.000 1.327 100 H CB 0.016 29.760 29.762 -0.030 0.000 1.383 100 H HN 0.100 nan 8.280 nan 0.000 0.508 101 A N 0.849 123.687 122.820 0.030 0.000 1.883 101 A HA -0.156 4.136 4.320 -0.047 0.000 0.217 101 A C 2.326 179.812 177.584 -0.165 0.000 1.186 101 A CA 1.430 53.434 52.037 -0.055 0.000 0.624 101 A CB -0.856 18.114 19.000 -0.049 0.000 0.822 101 A HN 0.322 nan 8.150 nan 0.000 0.444 102 L N -0.811 120.275 121.223 -0.228 0.000 2.012 102 L HA -0.241 4.070 4.340 -0.047 0.000 0.210 102 L C 2.738 179.249 176.870 -0.599 0.000 1.073 102 L CA 2.039 56.589 54.840 -0.484 0.000 0.748 102 L CB -0.599 41.232 42.059 -0.381 0.000 0.891 102 L HN 0.626 nan 8.230 nan 0.000 0.431 103 E N 0.655 120.695 120.200 -0.265 0.000 2.150 103 E HA -0.252 4.070 4.350 -0.047 0.000 0.193 103 E C 2.340 178.898 176.600 -0.070 0.000 0.985 103 E CA 0.890 57.223 56.400 -0.110 0.000 0.814 103 E CB -0.008 29.675 29.700 -0.029 0.000 0.752 103 E HN 0.501 nan 8.360 nan 0.000 0.466 104 L N 0.537 121.709 121.223 -0.086 0.000 2.046 104 L HA -0.184 4.128 4.340 -0.047 0.000 0.208 104 L C 2.242 179.048 176.870 -0.106 0.000 1.077 104 L CA 1.135 55.926 54.840 -0.083 0.000 0.747 104 L CB -0.151 41.860 42.059 -0.081 0.000 0.896 104 L HN 0.186 nan 8.230 nan 0.000 0.432 105 L N -1.132 120.018 121.223 -0.122 0.000 2.017 105 L HA -0.230 4.081 4.340 -0.047 0.000 0.208 105 L C 2.602 179.608 176.870 0.227 0.000 1.073 105 L CA 1.145 56.017 54.840 0.054 0.000 0.745 105 L CB -0.957 41.091 42.059 -0.018 0.000 0.894 105 L HN 0.229 nan 8.230 nan 0.000 0.432 106 Y N 0.116 120.442 120.300 0.044 0.000 2.224 106 Y HA -0.234 4.287 4.550 -0.049 0.000 0.289 106 Y C 2.827 178.728 175.900 0.001 0.000 1.146 106 Y CA 1.190 59.309 58.100 0.031 0.000 1.182 106 Y CB -0.823 37.646 38.460 0.016 0.000 0.983 106 Y HN 0.158 nan 8.280 nan 0.000 0.524 107 R N -0.336 120.240 120.500 0.127 0.000 2.062 107 R HA -0.096 4.215 4.340 -0.047 0.000 0.229 107 R C 2.029 178.290 176.300 -0.066 0.000 1.128 107 R CA 1.926 58.040 56.100 0.023 0.000 0.960 107 R CB -0.309 29.992 30.300 0.001 0.000 0.855 107 R HN 0.172 nan 8.270 nan 0.000 0.432 108 T N -0.553 113.900 114.554 -0.168 0.000 2.857 108 T HA -0.070 4.251 4.350 -0.047 0.000 0.266 108 T C 0.183 174.514 174.700 -0.614 0.000 1.048 108 T CA 1.105 62.933 62.100 -0.454 0.000 1.139 108 T CB -0.084 68.345 68.868 -0.731 0.000 0.874 108 T HN 0.258 nan 8.240 nan 0.000 0.455 109 Y N 1.574 121.885 120.300 0.018 0.000 2.781 109 Y HA 0.555 5.079 4.550 -0.044 0.000 0.326 109 Y C 1.351 177.275 175.900 0.039 0.000 1.019 109 Y CA -1.353 56.766 58.100 0.032 0.000 1.372 109 Y CB -0.325 38.156 38.460 0.035 0.000 1.260 109 Y HN 0.150 nan 8.280 nan 0.000 0.546 110 G N -0.196 108.652 108.800 0.081 0.000 2.514 110 G HA2 0.025 3.956 3.960 -0.047 0.000 0.245 110 G HA3 0.025 3.956 3.960 -0.047 0.000 0.245 110 G C 1.085 176.008 174.900 0.039 0.000 1.488 110 G CA -0.103 45.027 45.100 0.051 0.000 1.063 110 G HN 0.273 nan 8.290 nan 0.000 0.557 111 S N 0.318 116.027 115.700 0.015 0.000 2.453 111 S HA -0.063 4.378 4.470 -0.047 0.000 0.231 111 S C 1.697 176.304 174.600 0.011 0.000 1.005 111 S CA 1.154 59.360 58.200 0.011 0.000 0.949 111 S CB -0.118 63.081 63.200 -0.001 0.000 0.774 111 S HN 0.734 nan 8.310 nan 0.000 0.510 112 E N 1.119 121.323 120.200 0.006 0.000 2.296 112 E HA 0.226 4.547 4.350 -0.047 0.000 0.196 112 E C -0.359 176.244 176.600 0.006 0.000 1.143 112 E CA -0.076 56.324 56.400 0.000 0.000 1.145 112 E CB 0.081 29.774 29.700 -0.013 0.000 1.215 112 E HN 0.045 nan 8.360 nan 0.000 0.447 113 S N -0.450 115.269 115.700 0.032 0.000 2.547 113 S HA 0.301 4.743 4.470 -0.047 0.000 0.281 113 S C 0.518 175.162 174.600 0.073 0.000 1.118 113 S CA -0.613 57.627 58.200 0.067 0.000 0.947 113 S CB 2.020 65.298 63.200 0.130 0.000 1.053 113 S HN 0.210 nan 8.310 nan 0.000 0.482 114 S N 1.738 117.482 115.700 0.073 0.000 2.344 114 S HA -0.013 4.428 4.470 -0.047 0.000 0.217 114 S C 0.609 175.245 174.600 0.060 0.000 1.033 114 S CA 0.865 59.097 58.200 0.054 0.000 1.017 114 S CB -0.041 63.190 63.200 0.052 0.000 0.941 114 S HN 0.600 nan 8.310 nan 0.000 0.430 115 V N 4.102 124.070 119.914 0.091 0.000 2.408 115 V HA 0.206 4.298 4.120 -0.047 0.000 0.267 115 V C -0.060 176.087 176.094 0.087 0.000 1.047 115 V CA -0.273 62.068 62.300 0.068 0.000 0.937 115 V CB 0.969 32.827 31.823 0.058 0.000 0.999 115 V HN 0.377 nan 8.190 nan 0.000 0.472 116 Q N 4.288 124.104 119.800 0.028 0.000 2.214 116 Q HA 0.511 4.822 4.340 -0.047 0.000 0.251 116 Q C -0.564 175.406 176.000 -0.050 0.000 0.936 116 Q CA -0.876 54.938 55.803 0.018 0.000 0.894 116 Q CB 2.270 31.014 28.738 0.010 0.000 1.252 116 Q HN 0.425 nan 8.270 nan 0.000 0.448 117 I N 2.414 122.962 120.570 -0.037 0.000 2.416 117 I HA 0.011 4.152 4.170 -0.047 0.000 0.288 117 I C 1.141 177.234 176.117 -0.041 0.000 1.051 117 I CA 0.165 61.428 61.300 -0.062 0.000 1.375 117 I CB 0.709 38.719 38.000 0.018 0.000 1.407 117 I HN 0.722 nan 8.210 nan 0.000 0.516 118 N N 6.448 125.111 118.700 -0.062 0.000 2.433 118 N HA 0.145 4.857 4.740 -0.047 0.000 0.213 118 N C 0.187 175.655 175.510 -0.071 0.000 1.032 118 N CA 0.777 53.782 53.050 -0.074 0.000 1.047 118 N CB 0.577 38.997 38.487 -0.111 0.000 1.293 118 N HN 0.509 nan 8.380 nan 0.000 0.524 119 R N -0.220 120.233 120.500 -0.079 0.000 2.803 119 R HA 0.551 4.863 4.340 -0.047 0.000 0.276 119 R C -0.914 175.281 176.300 -0.174 0.000 0.978 119 R CA -0.670 55.339 56.100 -0.152 0.000 0.939 119 R CB 2.139 32.297 30.300 -0.236 0.000 1.179 119 R HN 0.249 nan 8.270 nan 0.000 0.472 120 I N 2.404 122.808 120.570 -0.277 0.000 2.406 120 I HA 0.385 4.527 4.170 -0.047 0.000 0.290 120 I C -0.966 174.936 176.117 -0.358 0.000 0.999 120 I CA -0.550 60.639 61.300 -0.184 0.000 1.124 120 I CB 1.191 39.140 38.000 -0.085 0.000 1.289 120 I HN 0.324 nan 8.210 nan 0.000 0.441 121 F N 4.872 124.857 119.950 0.060 0.000 2.495 121 F HA 0.528 5.025 4.527 -0.049 0.000 0.327 121 F C -0.011 175.844 175.800 0.092 0.000 1.103 121 F CA -0.972 57.080 58.000 0.086 0.000 0.949 121 F CB 1.976 41.018 39.000 0.070 0.000 1.142 121 F HN 0.003 nan 8.300 nan 0.000 0.457 122 V N 4.745 124.836 119.914 0.294 0.000 2.394 122 V HA 0.256 4.347 4.120 -0.047 0.000 0.282 122 V C 0.674 176.983 176.094 0.358 0.000 1.031 122 V CA -0.428 62.019 62.300 0.246 0.000 0.881 122 V CB 1.375 33.321 31.823 0.205 0.000 0.982 122 V HN 0.774 nan 8.190 nan 0.000 0.451 123 I N 2.150 122.880 120.570 0.268 0.000 3.974 123 I HA 0.746 4.888 4.170 -0.047 0.000 0.334 123 I C 0.646 176.792 176.117 0.048 0.000 1.437 123 I CA 0.231 61.721 61.300 0.317 0.000 1.113 123 I CB 0.128 38.361 38.000 0.387 0.000 1.063 123 I HN 0.768 nan 8.210 nan 0.000 0.400 124 G N 0.593 109.158 108.800 -0.391 0.000 2.498 124 G HA2 0.100 4.031 3.960 -0.047 0.000 0.651 124 G HA3 0.100 4.031 3.960 -0.047 0.000 0.651 124 G C -0.151 174.454 174.900 -0.492 0.000 1.284 124 G CA -0.567 43.886 45.100 -1.078 0.000 0.950 124 G HN 0.611 nan 8.290 nan 0.000 0.511 125 G N -1.372 107.175 108.800 -0.423 0.000 2.509 125 G HA2 0.677 4.608 3.960 -0.047 0.000 0.269 125 G HA3 0.677 4.608 3.960 -0.047 0.000 0.269 125 G C 1.697 176.312 174.900 -0.474 0.000 1.416 125 G CA 1.338 46.160 45.100 -0.463 0.000 1.052 125 G HN 2.108 nan 8.290 nan 0.000 0.542 126 A N -1.058 121.681 122.820 -0.134 0.000 1.954 126 A HA -0.250 4.042 4.320 -0.047 0.000 0.222 126 A C 2.291 179.842 177.584 -0.055 0.000 1.199 126 A CA 2.588 54.630 52.037 0.007 0.000 0.657 126 A CB -0.758 18.259 19.000 0.029 0.000 0.823 126 A HN 0.684 nan 8.150 nan 0.000 0.463 127 Q N -1.693 118.062 119.800 -0.075 0.000 2.123 127 Q HA -0.055 4.257 4.340 -0.047 0.000 0.199 127 Q C 2.105 178.068 176.000 -0.060 0.000 0.966 127 Q CA 1.294 57.065 55.803 -0.054 0.000 0.845 127 Q CB -0.230 28.485 28.738 -0.039 0.000 0.907 127 Q HN 0.608 nan 8.270 nan 0.000 0.439 128 L N -0.545 120.610 121.223 -0.113 0.000 2.156 128 L HA -0.115 4.197 4.340 -0.047 0.000 0.208 128 L C 1.650 178.501 176.870 -0.032 0.000 1.095 128 L CA 1.461 56.246 54.840 -0.092 0.000 0.770 128 L CB -0.254 41.730 42.059 -0.125 0.000 0.914 128 L HN 0.121 nan 8.230 nan 0.000 0.439 129 Y N 0.027 120.283 120.300 -0.073 0.000 2.242 129 Y HA -0.195 4.326 4.550 -0.048 0.000 0.291 129 Y C 2.588 178.361 175.900 -0.211 0.000 1.137 129 Y CA 1.405 59.420 58.100 -0.141 0.000 1.181 129 Y CB -0.730 37.557 38.460 -0.287 0.000 0.989 129 Y HN 0.262 nan 8.280 nan 0.000 0.527 130 K N 0.464 120.840 120.400 -0.039 0.000 2.026 130 K HA -0.128 4.163 4.320 -0.047 0.000 0.208 130 K C 2.274 178.866 176.600 -0.014 0.000 1.048 130 K CA 1.464 57.706 56.287 -0.075 0.000 0.929 130 K CB -0.434 32.030 32.500 -0.060 0.000 0.713 130 K HN 0.114 nan 8.250 nan 0.000 0.439 131 A N 0.772 123.600 122.820 0.012 0.000 1.902 131 A HA -0.064 4.228 4.320 -0.047 0.000 0.217 131 A C 2.399 180.032 177.584 0.082 0.000 1.181 131 A CA 1.942 54.005 52.037 0.044 0.000 0.623 131 A CB -1.069 17.952 19.000 0.036 0.000 0.818 131 A HN 0.507 nan 8.150 nan 0.000 0.443 132 A N -1.094 121.776 122.820 0.082 0.000 1.930 132 A HA -0.079 4.212 4.320 -0.047 0.000 0.217 132 A C 2.109 179.775 177.584 0.135 0.000 1.175 132 A CA 1.840 53.943 52.037 0.109 0.000 0.627 132 A CB -0.457 18.617 19.000 0.123 0.000 0.815 132 A HN 0.404 nan 8.150 nan 0.000 0.443 133 M N 0.135 119.784 119.600 0.083 0.000 2.213 133 M HA -0.106 4.346 4.480 -0.047 0.000 0.263 133 M C 0.498 176.848 176.300 0.083 0.000 1.062 133 M CA 1.252 56.591 55.300 0.064 0.000 1.105 133 M CB -1.162 31.406 32.600 -0.052 0.000 1.385 133 M HN 0.288 nan 8.290 nan 0.000 0.417 134 D N -1.393 119.055 120.400 0.080 0.000 2.340 134 D HA 0.022 4.634 4.640 -0.047 0.000 0.217 134 D C 0.502 176.851 176.300 0.081 0.000 1.081 134 D CA 0.196 54.238 54.000 0.070 0.000 0.842 134 D CB -0.082 40.748 40.800 0.049 0.000 0.934 134 D HN 0.284 nan 8.370 nan 0.000 0.511 135 H N 1.901 120.992 119.070 0.035 0.000 2.580 135 H HA 0.089 4.617 4.556 -0.047 0.000 0.322 135 H C -1.500 173.845 175.328 0.029 0.000 1.082 135 H CA -1.401 54.665 56.048 0.030 0.000 1.383 135 H CB 1.989 31.770 29.762 0.032 0.000 1.450 135 H HN -0.147 nan 8.280 nan 0.000 0.505 136 P HA -0.081 nan 4.420 nan 0.000 0.228 136 P C 0.600 177.930 177.300 0.050 0.000 1.151 136 P CA 0.902 63.946 63.100 -0.093 0.000 0.770 136 P CB 0.491 32.092 31.700 -0.165 0.000 0.786 137 K N -0.868 119.700 120.400 0.280 0.000 2.358 137 K HA 0.173 4.465 4.320 -0.047 0.000 0.200 137 K C 0.754 177.460 176.600 0.177 0.000 1.030 137 K CA -0.365 56.069 56.287 0.244 0.000 1.097 137 K CB 0.249 32.935 32.500 0.310 0.000 0.862 137 K HN 0.199 nan 8.250 nan 0.000 0.534 138 L N 3.715 125.055 121.223 0.197 0.000 2.315 138 L HA 0.071 4.383 4.340 -0.047 0.000 0.283 138 L C -0.085 176.870 176.870 0.142 0.000 1.089 138 L CA 0.896 55.829 54.840 0.155 0.000 0.833 138 L CB 0.578 42.748 42.059 0.184 0.000 1.170 138 L HN 0.159 nan 8.230 nan 0.000 0.442 139 D N 4.329 124.798 120.400 0.115 0.000 2.520 139 D HA 0.122 4.733 4.640 -0.047 0.000 0.223 139 D C 0.347 176.743 176.300 0.161 0.000 1.186 139 D CA -0.200 53.833 54.000 0.054 0.000 0.821 139 D CB 0.587 41.386 40.800 -0.001 0.000 1.072 139 D HN 0.484 nan 8.370 nan 0.000 0.518 140 R N 0.263 120.890 120.500 0.212 0.000 2.604 140 R HA 0.587 4.898 4.340 -0.047 0.000 0.270 140 R C -1.783 174.538 176.300 0.034 0.000 1.052 140 R CA -0.629 55.545 56.100 0.123 0.000 0.902 140 R CB 1.606 31.812 30.300 -0.156 0.000 1.233 140 R HN -0.055 nan 8.270 nan 0.000 0.455 141 I N 5.077 125.628 120.570 -0.032 0.000 2.439 141 I HA 0.325 4.467 4.170 -0.047 0.000 0.285 141 I C -0.352 175.731 176.117 -0.057 0.000 1.021 141 I CA -0.843 60.323 61.300 -0.223 0.000 1.091 141 I CB 1.946 39.487 38.000 -0.766 0.000 1.242 141 I HN 0.405 nan 8.210 nan 0.000 0.439 142 M N 6.108 125.708 119.600 -0.001 0.000 2.111 142 M HA 0.518 4.969 4.480 -0.047 0.000 0.351 142 M C -0.097 176.283 176.300 0.134 0.000 1.214 142 M CA -0.227 55.148 55.300 0.125 0.000 1.120 142 M CB 0.680 33.397 32.600 0.194 0.000 1.443 142 M HN 0.566 nan 8.290 nan 0.000 0.429 143 A N 2.844 125.769 122.820 0.175 0.000 2.355 143 A HA 0.837 5.129 4.320 -0.047 0.000 0.324 143 A C -0.192 177.498 177.584 0.176 0.000 1.117 143 A CA -0.525 51.585 52.037 0.121 0.000 0.785 143 A CB 1.033 20.097 19.000 0.106 0.000 1.254 143 A HN 0.635 nan 8.150 nan 0.000 0.453 144 T N 2.306 116.911 114.554 0.085 0.000 2.772 144 T HA 0.485 4.807 4.350 -0.047 0.000 0.288 144 T C -0.539 174.046 174.700 -0.192 0.000 0.994 144 T CA 0.146 62.241 62.100 -0.008 0.000 0.951 144 T CB 0.154 69.004 68.868 -0.030 0.000 0.933 144 T HN 0.380 nan 8.240 nan 0.000 0.447 145 I N 4.096 124.508 120.570 -0.265 0.000 2.315 145 I HA 0.376 4.517 4.170 -0.047 0.000 0.291 145 I C -0.108 175.651 176.117 -0.596 0.000 1.006 145 I CA -0.346 60.670 61.300 -0.472 0.000 1.265 145 I CB 0.972 38.652 38.000 -0.533 0.000 1.387 145 I HN 0.561 nan 8.210 nan 0.000 0.475 146 I N 7.213 127.442 120.570 -0.567 0.000 2.312 146 I HA 0.160 4.301 4.170 -0.047 0.000 0.290 146 I C -0.773 175.117 176.117 -0.379 0.000 1.008 146 I CA -0.542 60.494 61.300 -0.440 0.000 1.226 146 I CB 0.376 38.021 38.000 -0.593 0.000 1.371 146 I HN 0.414 nan 8.210 nan 0.000 0.468 147 Y N 6.429 126.688 120.300 -0.068 0.000 2.667 147 Y HA 0.395 4.915 4.550 -0.051 0.000 0.340 147 Y C 0.338 176.226 175.900 -0.019 0.000 1.303 147 Y CA -0.294 57.775 58.100 -0.053 0.000 1.769 147 Y CB -0.075 38.348 38.460 -0.063 0.000 1.804 147 Y HN 0.426 nan 8.280 nan 0.000 0.451 148 K N 1.172 121.620 120.400 0.081 0.000 2.582 148 K HA 0.096 4.388 4.320 -0.047 0.000 0.259 148 K C -1.937 174.714 176.600 0.085 0.000 0.973 148 K CA -0.572 55.763 56.287 0.081 0.000 0.880 148 K CB 1.075 33.633 32.500 0.097 0.000 1.310 148 K HN 0.139 nan 8.250 nan 0.000 0.443 149 D N 5.131 125.581 120.400 0.084 0.000 2.517 149 D HA 0.218 4.829 4.640 -0.047 0.000 0.220 149 D C -0.414 175.971 176.300 0.140 0.000 1.158 149 D CA -0.171 53.894 54.000 0.109 0.000 0.992 149 D CB -0.143 40.718 40.800 0.101 0.000 1.058 149 D HN 0.387 nan 8.370 nan 0.000 0.516 150 I N 2.231 122.909 120.570 0.181 0.000 2.472 150 I HA 0.114 4.255 4.170 -0.047 0.000 0.290 150 I C 0.667 176.906 176.117 0.204 0.000 1.016 150 I CA -0.865 60.572 61.300 0.228 0.000 1.348 150 I CB 0.836 39.052 38.000 0.360 0.000 1.417 150 I HN 0.305 nan 8.210 nan 0.000 0.521 151 H N 5.120 124.263 119.070 0.123 0.000 2.975 151 H HA 0.268 4.796 4.556 -0.047 0.000 0.303 151 H C -1.017 174.341 175.328 0.050 0.000 1.023 151 H CA -0.031 56.076 56.048 0.097 0.000 1.473 151 H CB 0.334 30.142 29.762 0.077 0.000 1.498 151 H HN 0.588 nan 8.280 nan 0.000 0.549 152 C N 4.077 123.015 119.300 -0.604 0.000 2.848 152 C HA 0.242 4.673 4.460 -0.047 0.000 0.317 152 C C 0.470 175.093 174.990 -0.613 0.000 1.260 152 C CA -0.484 58.205 59.018 -0.549 0.000 1.656 152 C CB 1.867 29.287 27.740 -0.533 0.000 2.174 152 C HN 1.009 nan 8.230 nan 0.000 0.479 153 D N -0.718 119.435 120.400 -0.412 0.000 2.500 153 D HA 0.209 4.821 4.640 -0.047 0.000 0.217 153 D C -0.297 175.939 176.300 -0.108 0.000 1.159 153 D CA 0.208 54.124 54.000 -0.140 0.000 0.828 153 D CB 0.094 40.878 40.800 -0.027 0.000 1.039 153 D HN 0.235 nan 8.370 nan 0.000 0.512 154 V N 0.843 120.540 119.914 -0.362 0.000 2.588 154 V HA 0.545 4.637 4.120 -0.047 0.000 0.304 154 V C -1.138 174.662 176.094 -0.489 0.000 1.042 154 V CA -0.784 61.390 62.300 -0.210 0.000 0.877 154 V CB 1.598 33.340 31.823 -0.136 0.000 0.996 154 V HN -0.061 nan 8.190 nan 0.000 0.425 155 F N 2.631 122.626 119.950 0.076 0.000 2.563 155 F HA 0.560 5.059 4.527 -0.047 0.000 0.316 155 F C -0.207 175.694 175.800 0.168 0.000 1.076 155 F CA -0.884 57.200 58.000 0.140 0.000 0.921 155 F CB 1.705 40.769 39.000 0.107 0.000 1.209 155 F HN 0.439 nan 8.300 nan 0.000 0.462 156 F N 5.549 125.683 119.950 0.305 0.000 2.578 156 F HA 0.206 4.706 4.527 -0.045 0.000 0.381 156 F C -1.137 174.740 175.800 0.128 0.000 1.069 156 F CA -1.658 56.468 58.000 0.209 0.000 1.231 156 F CB 0.815 39.949 39.000 0.223 0.000 1.086 156 F HN 0.267 nan 8.300 nan 0.000 0.564 157 P HA -0.036 nan 4.420 nan 0.000 0.237 157 P C -0.439 176.752 177.300 -0.182 0.000 1.178 157 P CA 0.935 63.881 63.100 -0.256 0.000 0.766 157 P CB 0.481 32.019 31.700 -0.271 0.000 0.876 158 L N -0.327 120.818 121.223 -0.131 0.000 2.470 158 L HA 0.352 4.664 4.340 -0.047 0.000 0.268 158 L C -0.223 176.622 176.870 -0.041 0.000 0.964 158 L CA -0.669 54.124 54.840 -0.078 0.000 0.839 158 L CB 2.345 44.286 42.059 -0.197 0.000 1.276 158 L HN -0.388 nan 8.230 nan 0.000 0.403 159 K N 5.732 126.011 120.400 -0.201 0.000 2.480 159 K HA 0.087 4.379 4.320 -0.047 0.000 0.241 159 K C 0.752 177.333 176.600 -0.031 0.000 1.261 159 K CA -0.046 55.977 56.287 -0.440 0.000 1.193 159 K CB -0.243 32.077 32.500 -0.299 0.000 1.598 159 K HN 0.589 nan 8.250 nan 0.000 0.278 160 F N -0.202 119.599 119.950 -0.248 0.000 2.333 160 F HA -0.086 4.411 4.527 -0.050 0.000 0.300 160 F C 1.329 176.926 175.800 -0.338 0.000 1.083 160 F CA 0.582 58.331 58.000 -0.418 0.000 1.395 160 F CB -0.205 38.190 39.000 -1.008 0.000 1.056 160 F HN 0.046 nan 8.300 nan 0.000 0.529 161 R N 0.281 120.258 120.500 -0.872 0.000 2.317 161 R HA 0.093 4.405 4.340 -0.047 0.000 0.208 161 R C -0.280 175.988 176.300 -0.054 0.000 0.914 161 R CA 0.033 55.721 56.100 -0.687 0.000 1.060 161 R CB -0.410 29.373 30.300 -0.862 0.000 1.015 161 R HN 0.252 nan 8.270 nan 0.000 0.498 162 D N 0.746 121.195 120.400 0.081 0.000 2.377 162 D HA 0.004 4.615 4.640 -0.047 0.000 0.245 162 D C 0.864 177.270 176.300 0.177 0.000 1.196 162 D CA -0.106 53.982 54.000 0.147 0.000 0.962 162 D CB 0.752 41.635 40.800 0.139 0.000 1.127 162 D HN -0.189 nan 8.370 nan 0.000 0.471 163 K N 0.671 121.145 120.400 0.123 0.000 2.103 163 K HA -0.195 4.096 4.320 -0.047 0.000 0.207 163 K C 1.478 178.118 176.600 0.067 0.000 1.048 163 K CA 1.337 57.686 56.287 0.102 0.000 0.930 163 K CB 0.069 32.605 32.500 0.061 0.000 0.716 163 K HN 0.554 nan 8.250 nan 0.000 0.444 164 E N -1.327 118.871 120.200 -0.003 0.000 2.265 164 E HA -0.193 4.128 4.350 -0.047 0.000 0.196 164 E C 0.985 177.398 176.600 -0.312 0.000 0.996 164 E CA 1.010 57.298 56.400 -0.186 0.000 0.832 164 E CB -0.257 29.264 29.700 -0.299 0.000 0.756 164 E HN 0.473 nan 8.360 nan 0.000 0.491 165 W N 1.314 122.704 121.300 0.150 0.000 3.127 165 W HA 0.185 4.817 4.660 -0.046 0.000 0.344 165 W C 1.906 178.598 176.519 0.288 0.000 1.151 165 W CA 0.171 57.662 57.345 0.243 0.000 1.765 165 W CB 0.747 30.398 29.460 0.319 0.000 1.085 165 W HN 0.106 nan 8.180 nan 0.000 0.596 166 S N -0.625 115.299 115.700 0.373 0.000 2.474 166 S HA -0.186 4.256 4.470 -0.047 0.000 0.235 166 S C 1.776 176.533 174.600 0.262 0.000 0.997 166 S CA 1.374 59.776 58.200 0.336 0.000 0.949 166 S CB -0.673 62.672 63.200 0.242 0.000 0.766 166 S HN 0.187 nan 8.310 nan 0.000 0.517 167 S N 0.204 116.026 115.700 0.203 0.000 2.528 167 S HA 0.219 4.661 4.470 -0.047 0.000 0.219 167 S C 1.445 176.137 174.600 0.154 0.000 0.985 167 S CA 0.248 58.533 58.200 0.141 0.000 0.914 167 S CB -0.160 63.088 63.200 0.079 0.000 0.776 167 S HN 0.350 nan 8.310 nan 0.000 0.526 168 V N -0.466 119.590 119.914 0.237 0.000 2.599 168 V HA 0.277 4.369 4.120 -0.047 0.000 0.237 168 V C 0.348 176.474 176.094 0.054 0.000 1.081 168 V CA 0.129 62.500 62.300 0.119 0.000 1.107 168 V CB -0.356 31.597 31.823 0.216 0.000 0.808 168 V HN 0.551 nan 8.190 nan 0.000 0.486 169 W N 1.530 123.046 121.300 0.359 0.000 2.390 169 W HA 0.558 5.188 4.660 -0.050 0.000 0.312 169 W C -0.087 176.753 176.519 0.536 0.000 1.123 169 W CA -0.477 57.127 57.345 0.432 0.000 1.202 169 W CB 0.816 30.537 29.460 0.434 0.000 1.251 169 W HN -0.123 nan 8.180 nan 0.000 0.511 170 K N 3.045 123.856 120.400 0.684 0.000 2.378 170 K HA 0.326 4.617 4.320 -0.047 0.000 0.252 170 K C -0.829 175.758 176.600 -0.021 0.000 0.931 170 K CA -1.370 55.102 56.287 0.308 0.000 0.794 170 K CB 2.140 34.727 32.500 0.144 0.000 1.181 170 K HN 0.392 nan 8.250 nan 0.000 0.425 171 K N 2.431 122.464 120.400 -0.611 0.000 2.276 171 K HA 0.105 4.397 4.320 -0.047 0.000 0.283 171 K C -0.213 176.144 176.600 -0.405 0.000 1.044 171 K CA -0.226 55.450 56.287 -1.018 0.000 0.944 171 K CB 0.732 32.488 32.500 -1.240 0.000 1.012 171 K HN 0.369 nan 8.250 nan 0.000 0.472 172 E N 2.947 122.979 120.200 -0.280 0.000 2.280 172 E HA 0.147 4.469 4.350 -0.047 0.000 0.264 172 E C -0.459 176.098 176.600 -0.073 0.000 1.064 172 E CA -0.490 55.840 56.400 -0.117 0.000 0.900 172 E CB 0.940 30.600 29.700 -0.067 0.000 1.123 172 E HN 0.457 nan 8.360 nan 0.000 0.418 173 K N 0.683 121.077 120.400 -0.010 0.000 2.414 173 K HA -0.036 4.256 4.320 -0.047 0.000 0.272 173 K C 1.062 177.716 176.600 0.089 0.000 0.993 173 K CA 0.095 56.412 56.287 0.050 0.000 0.964 173 K CB 0.355 32.895 32.500 0.067 0.000 0.925 173 K HN 0.491 nan 8.250 nan 0.000 0.487 174 H N 1.436 120.543 119.070 0.061 0.000 2.387 174 H HA -0.160 4.365 4.556 -0.052 0.000 0.299 174 H C 2.105 177.498 175.328 0.108 0.000 1.090 174 H CA 2.505 58.610 56.048 0.096 0.000 1.332 174 H CB 0.133 30.012 29.762 0.195 0.000 1.386 174 H HN 0.729 nan 8.280 nan 0.000 0.516 175 S N -0.362 115.436 115.700 0.163 0.000 2.370 175 S HA -0.170 4.272 4.470 -0.047 0.000 0.226 175 S C 1.623 176.257 174.600 0.056 0.000 1.033 175 S CA 1.582 59.845 58.200 0.104 0.000 1.011 175 S CB -0.122 63.143 63.200 0.108 0.000 0.852 175 S HN 0.502 nan 8.310 nan 0.000 0.457 176 D N 0.888 121.322 120.400 0.057 0.000 2.347 176 D HA 0.113 4.725 4.640 -0.047 0.000 0.213 176 D C 1.762 178.110 176.300 0.080 0.000 0.985 176 D CA 0.292 54.336 54.000 0.072 0.000 0.879 176 D CB -0.126 40.715 40.800 0.069 0.000 0.919 176 D HN 0.387 nan 8.370 nan 0.000 0.526 177 L N 1.637 122.866 121.223 0.009 0.000 2.005 177 L HA -0.119 4.193 4.340 -0.047 0.000 0.207 177 L C 1.915 178.801 176.870 0.028 0.000 1.072 177 L CA 1.823 56.666 54.840 0.005 0.000 0.744 177 L CB -0.491 41.506 42.059 -0.105 0.000 0.895 177 L HN -0.150 nan 8.230 nan 0.000 0.433 178 E N -0.443 119.707 120.200 -0.083 0.000 2.085 178 E HA -0.232 4.089 4.350 -0.047 0.000 0.194 178 E C 2.221 178.824 176.600 0.005 0.000 0.994 178 E CA 1.574 57.942 56.400 -0.053 0.000 0.801 178 E CB -0.313 29.360 29.700 -0.046 0.000 0.743 178 E HN 0.731 nan 8.360 nan 0.000 0.453 179 S N 0.189 115.924 115.700 0.059 0.000 2.368 179 S HA -0.209 4.233 4.470 -0.047 0.000 0.225 179 S C 1.798 176.482 174.600 0.140 0.000 1.030 179 S CA 0.805 59.055 58.200 0.084 0.000 0.999 179 S CB -0.571 62.690 63.200 0.101 0.000 0.844 179 S HN 0.512 nan 8.310 nan 0.000 0.459 180 W N 2.484 123.800 121.300 0.027 0.000 2.381 180 W HA -0.054 4.571 4.660 -0.060 0.000 0.301 180 W C 2.402 178.968 176.519 0.078 0.000 1.205 180 W CA 1.924 59.316 57.345 0.078 0.000 1.285 180 W CB -0.348 29.156 29.460 0.073 0.000 1.133 180 W HN 0.275 nan 8.180 nan 0.000 0.521 181 V N -0.041 119.979 119.914 0.178 0.000 3.380 181 V HA 0.277 4.368 4.120 -0.047 0.000 0.268 181 V C 1.538 177.208 176.094 -0.706 0.000 1.168 181 V CA 1.485 63.712 62.300 -0.120 0.000 1.156 181 V CB -0.919 30.873 31.823 -0.051 0.000 0.785 181 V HN 0.595 nan 8.190 nan 0.000 0.487 182 G N 1.086 109.607 108.800 -0.465 0.000 2.180 182 G HA2 -0.278 3.654 3.960 -0.047 0.000 0.263 182 G HA3 -0.278 3.654 3.960 -0.047 0.000 0.263 182 G C 0.390 174.971 174.900 -0.532 0.000 0.989 182 G CA 1.346 46.094 45.100 -0.586 0.000 0.692 182 G HN 1.636 nan 8.290 nan 0.000 0.526 183 T N -3.261 111.058 114.554 -0.390 0.000 2.903 183 T HA 0.679 5.001 4.350 -0.047 0.000 0.299 183 T C -0.388 174.247 174.700 -0.108 0.000 1.093 183 T CA -0.250 61.712 62.100 -0.230 0.000 1.002 183 T CB 2.551 71.281 68.868 -0.231 0.000 1.127 183 T HN 0.519 nan 8.240 nan 0.000 0.488 184 K N 1.052 121.430 120.400 -0.037 0.000 2.237 184 K HA 0.592 4.883 4.320 -0.047 0.000 0.270 184 K C -0.304 176.330 176.600 0.057 0.000 1.015 184 K CA -0.464 55.837 56.287 0.024 0.000 0.949 184 K CB 0.776 33.308 32.500 0.053 0.000 0.976 184 K HN 0.814 nan 8.250 nan 0.000 0.472 185 V N 1.749 121.738 119.914 0.126 0.000 2.876 185 V HA 0.659 4.751 4.120 -0.047 0.000 0.312 185 V C -2.794 173.509 176.094 0.349 0.000 1.085 185 V CA -2.649 59.760 62.300 0.180 0.000 0.945 185 V CB 1.670 33.551 31.823 0.097 0.000 1.017 185 V HN 0.757 nan 8.190 nan 0.000 0.428 186 P HA 0.157 nan 4.420 nan 0.000 0.264 186 P C -0.882 176.559 177.300 0.235 0.000 1.193 186 P CA 0.419 63.674 63.100 0.258 0.000 0.763 186 P CB -0.042 31.775 31.700 0.195 0.000 0.810 187 H N 3.360 122.400 119.070 -0.050 0.000 2.604 187 H HA 0.438 4.960 4.556 -0.057 0.000 0.306 187 H C 0.847 176.045 175.328 -0.216 0.000 1.075 187 H CA 1.122 56.950 56.048 -0.368 0.000 1.357 187 H CB 0.245 29.734 29.762 -0.455 0.000 1.426 187 H HN 0.755 nan 8.280 nan 0.000 0.470 188 G N 4.456 112.984 108.800 -0.454 0.000 2.587 188 G HA2 -0.203 3.729 3.960 -0.047 0.000 0.212 188 G HA3 -0.203 3.729 3.960 -0.047 0.000 0.212 188 G C -0.822 173.959 174.900 -0.199 0.000 1.327 188 G CA -0.509 44.456 45.100 -0.224 0.000 0.898 188 G HN 0.653 nan 8.290 nan 0.000 0.551 189 K N -0.499 119.795 120.400 -0.177 0.000 2.355 189 K HA 0.532 4.823 4.320 -0.047 0.000 0.270 189 K C -0.107 176.334 176.600 -0.266 0.000 1.003 189 K CA 0.261 56.417 56.287 -0.219 0.000 0.957 189 K CB 0.696 33.073 32.500 -0.204 0.000 0.939 189 K HN 0.422 nan 8.250 nan 0.000 0.482 190 I N 1.724 122.039 120.570 -0.426 0.000 2.533 190 I HA 0.156 4.297 4.170 -0.047 0.000 0.290 190 I C -0.464 175.310 176.117 -0.573 0.000 1.056 190 I CA -0.639 60.337 61.300 -0.540 0.000 1.057 190 I CB 1.853 39.347 38.000 -0.843 0.000 1.240 190 I HN 0.572 nan 8.210 nan 0.000 0.423 191 N N 5.856 124.364 118.700 -0.320 0.000 2.372 191 N HA 0.411 5.123 4.740 -0.047 0.000 0.291 191 N C -1.422 174.035 175.510 -0.089 0.000 1.024 191 N CA -0.220 52.725 53.050 -0.175 0.000 0.873 191 N CB 2.256 40.684 38.487 -0.098 0.000 1.206 191 N HN 0.744 nan 8.380 nan 0.000 0.486 192 E N 3.050 123.271 120.200 0.035 0.000 2.313 192 E HA 0.127 4.448 4.350 -0.047 0.000 0.280 192 E C -1.253 175.491 176.600 0.239 0.000 0.898 192 E CA -0.349 56.133 56.400 0.137 0.000 0.803 192 E CB 0.553 30.384 29.700 0.218 0.000 1.286 192 E HN 0.604 nan 8.360 nan 0.000 0.401 193 D N 3.435 123.952 120.400 0.194 0.000 2.837 193 D HA -0.234 4.378 4.640 -0.047 0.000 0.230 193 D C 0.710 177.150 176.300 0.234 0.000 1.152 193 D CA 1.653 55.797 54.000 0.240 0.000 0.736 193 D CB -0.995 40.002 40.800 0.329 0.000 1.084 193 D HN 1.016 nan 8.370 nan 0.000 0.429 194 G N -1.121 107.749 108.800 0.117 0.000 2.195 194 G HA2 -0.316 3.616 3.960 -0.047 0.000 0.246 194 G HA3 -0.316 3.616 3.960 -0.047 0.000 0.246 194 G C 0.103 174.940 174.900 -0.105 0.000 0.984 194 G CA 0.290 45.360 45.100 -0.051 0.000 0.633 194 G HN 0.343 nan 8.290 nan 0.000 0.525 195 F N 1.389 121.352 119.950 0.022 0.000 2.450 195 F HA 0.662 5.162 4.527 -0.046 0.000 0.332 195 F C 0.109 175.907 175.800 -0.003 0.000 1.093 195 F CA -1.837 56.175 58.000 0.020 0.000 1.003 195 F CB 1.310 40.317 39.000 0.013 0.000 1.151 195 F HN -0.090 nan 8.300 nan 0.000 0.474 196 D N 1.475 121.987 120.400 0.188 0.000 2.256 196 D HA 0.472 5.083 4.640 -0.047 0.000 0.240 196 D C -1.059 175.335 176.300 0.157 0.000 1.062 196 D CA -0.056 53.975 54.000 0.051 0.000 0.832 196 D CB 1.046 41.865 40.800 0.032 0.000 1.135 196 D HN 0.450 nan 8.370 nan 0.000 0.484 197 Y N -0.500 119.774 120.300 -0.043 0.000 2.644 197 Y HA 0.738 5.254 4.550 -0.057 0.000 0.338 197 Y C -0.990 174.751 175.900 -0.264 0.000 1.119 197 Y CA -1.308 56.679 58.100 -0.189 0.000 1.060 197 Y CB 1.471 39.695 38.460 -0.393 0.000 1.294 197 Y HN 0.242 nan 8.280 nan 0.000 0.472 198 E N 0.835 120.961 120.200 -0.124 0.000 2.366 198 E HA 0.490 4.812 4.350 -0.047 0.000 0.278 198 E C -2.194 174.199 176.600 -0.345 0.000 0.923 198 E CA -0.857 55.377 56.400 -0.277 0.000 0.761 198 E CB 1.671 31.379 29.700 0.013 0.000 1.231 198 E HN 0.505 nan 8.360 nan 0.000 0.443 199 F N 2.107 122.052 119.950 -0.010 0.000 2.411 199 F HA 0.399 4.913 4.527 -0.022 0.000 0.350 199 F C 0.427 176.247 175.800 0.034 0.000 1.114 199 F CA -0.258 57.705 58.000 -0.063 0.000 1.135 199 F CB 1.101 39.968 39.000 -0.221 0.000 1.120 199 F HN 0.306 nan 8.300 nan 0.000 0.495 200 E N 2.797 123.166 120.200 0.281 0.000 2.393 200 E HA 0.566 4.887 4.350 -0.047 0.000 0.273 200 E C -1.236 175.515 176.600 0.251 0.000 0.918 200 E CA -1.125 55.414 56.400 0.232 0.000 0.773 200 E CB 3.296 33.194 29.700 0.331 0.000 1.275 200 E HN 0.568 nan 8.360 nan 0.000 0.451 201 M N 2.087 121.757 119.600 0.117 0.000 2.197 201 M HA 0.420 4.871 4.480 -0.047 0.000 0.301 201 M C -2.214 174.099 176.300 0.021 0.000 0.987 201 M CA -0.485 54.875 55.300 0.099 0.000 0.921 201 M CB 1.140 33.742 32.600 0.003 0.000 1.569 201 M HN 0.508 nan 8.290 nan 0.000 0.431 202 W N 2.725 124.057 121.300 0.054 0.000 2.666 202 W HA 0.726 5.357 4.660 -0.049 0.000 0.334 202 W C -0.279 176.388 176.519 0.247 0.000 1.051 202 W CA -0.181 57.269 57.345 0.176 0.000 1.224 202 W CB 2.058 31.642 29.460 0.206 0.000 1.405 202 W HN 0.630 nan 8.180 nan 0.000 0.513 203 T N 0.044 114.907 114.554 0.514 0.000 2.903 203 T HA 0.873 5.195 4.350 -0.047 0.000 0.299 203 T C -0.817 173.969 174.700 0.143 0.000 1.093 203 T CA -1.213 61.074 62.100 0.312 0.000 1.002 203 T CB 2.271 71.191 68.868 0.086 0.000 1.127 203 T HN 0.623 nan 8.240 nan 0.000 0.488 204 R N 0.649 121.014 120.500 -0.225 0.000 2.837 204 R HA 0.736 5.047 4.340 -0.047 0.000 0.271 204 R C -1.684 174.458 176.300 -0.263 0.000 0.993 204 R CA -0.867 54.952 56.100 -0.469 0.000 0.931 204 R CB 1.137 30.677 30.300 -1.267 0.000 1.206 204 R HN 0.421 nan 8.270 nan 0.000 0.474 205 D N 2.110 122.393 120.400 -0.196 0.000 2.304 205 D HA 0.265 4.877 4.640 -0.047 0.000 0.250 205 D C 0.236 176.468 176.300 -0.113 0.000 1.107 205 D CA -0.214 53.721 54.000 -0.108 0.000 0.885 205 D CB 1.092 41.855 40.800 -0.063 0.000 1.192 205 D HN 0.353 nan 8.370 nan 0.000 0.436 206 L N 0.000 121.180 121.223 -0.071 0.000 2.949 206 L HA 0.000 4.312 4.340 -0.047 0.000 0.249 206 L CA 0.000 54.807 54.840 -0.054 0.000 0.813 206 L CB 0.000 42.042 42.059 -0.027 0.000 0.961 206 L HN 0.000 nan 8.230 nan 0.000 0.502