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 3omi_1_B DATA FIRST_RESID 30 DATA SEQUENCE LEIIGRPQPG GTGFQPSASP VATQIHWLDG FILVIIAAIT IFVTLLILYA DATA SEQUENCE VWRFHEKRNK VPARFTHNSP LEIAWTIVPI VILVAIGAFS LPVLFNQQEI DATA SEQUENCE PEADVTVKVT GYQWYWGYEY PDEEISFESY MIGSPATGGD NRMSPEVEQQ DATA SEQUENCE LIEAGYSRDE FLLATDTAMV VPVNKTVVVQ VTGADVIHSW TVPAFGVKQD DATA SEQUENCE AVPGRLAQLW FRAEREGIFF GQCSELCGIS HAYMPITVKV VSEEAYAAWL DATA SEQUENCE EQHHHH 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 30 L HA 0.000 nan 4.340 nan 0.000 0.249 30 L C 0.000 176.826 176.870 -0.074 0.000 1.165 30 L CA 0.000 54.805 54.840 -0.058 0.000 0.813 30 L CB 0.000 42.015 42.059 -0.073 0.000 0.961 31 E N 2.320 122.467 120.200 -0.088 0.000 2.289 31 E HA 0.355 4.705 4.350 0.000 0.000 0.278 31 E C -0.834 175.656 176.600 -0.184 0.000 1.032 31 E CA -0.558 55.784 56.400 -0.097 0.000 0.854 31 E CB 0.973 30.629 29.700 -0.074 0.000 1.046 31 E HN 0.391 nan 8.360 nan 0.000 0.409 32 I N 6.711 127.204 120.570 -0.128 0.000 2.421 32 I HA 0.002 4.172 4.170 0.000 0.000 0.291 32 I C 0.768 176.764 176.117 -0.201 0.000 1.089 32 I CA 0.281 61.478 61.300 -0.172 0.000 1.354 32 I CB 0.315 38.328 38.000 0.023 0.000 1.413 32 I HN 0.649 nan 8.210 nan 0.000 0.513 33 I N 4.363 124.694 120.570 -0.398 0.000 3.366 33 I HA 0.162 4.332 4.170 0.000 0.000 0.267 33 I C 1.675 177.717 176.117 -0.124 0.000 1.149 33 I CA 0.120 61.268 61.300 -0.254 0.000 1.436 33 I CB -0.002 37.840 38.000 -0.262 0.000 1.379 33 I HN 0.602 nan 8.210 nan 0.000 0.460 34 G N 4.412 113.090 108.800 -0.204 0.000 2.741 34 G HA2 0.406 4.366 3.960 0.000 0.000 0.301 34 G HA3 0.406 4.366 3.960 0.000 0.000 0.301 34 G C -0.219 174.697 174.900 0.026 0.000 0.834 34 G CA -0.032 45.084 45.100 0.027 0.000 1.683 34 G HN 0.152 nan 8.290 nan 0.000 0.506 35 R N 1.900 122.444 120.500 0.073 0.000 2.663 35 R HA 0.485 4.825 4.340 0.000 0.000 0.267 35 R C -3.519 172.814 176.300 0.055 0.000 1.038 35 R CA -2.166 54.011 56.100 0.127 0.000 0.886 35 R CB 0.381 30.813 30.300 0.220 0.000 1.249 35 R HN 0.111 nan 8.270 nan 0.000 0.463 36 P HA 0.219 nan 4.420 nan 0.000 0.272 36 P C -0.937 176.366 177.300 0.004 0.000 1.223 36 P CA -0.201 62.899 63.100 0.000 0.000 0.784 36 P CB 0.832 32.516 31.700 -0.026 0.000 0.923 37 Q N 1.593 121.392 119.800 -0.002 0.000 2.345 37 Q HA 0.453 4.793 4.340 0.000 0.000 0.268 37 Q C -2.243 173.750 176.000 -0.011 0.000 1.054 37 Q CA -2.036 53.767 55.803 -0.001 0.000 0.835 37 Q CB 0.778 29.519 28.738 0.004 0.000 1.339 37 Q HN 0.345 nan 8.270 nan 0.000 0.447 38 P HA -0.010 nan 4.420 nan 0.000 0.261 38 P C 0.417 177.706 177.300 -0.018 0.000 1.183 38 P CA 0.934 64.026 63.100 -0.012 0.000 0.761 38 P CB 0.236 31.932 31.700 -0.007 0.000 0.785 39 G N 2.408 111.194 108.800 -0.024 0.000 2.166 39 G HA2 -0.197 3.763 3.960 0.000 0.000 0.260 39 G HA3 -0.197 3.763 3.960 0.000 0.000 0.260 39 G C 0.679 175.557 174.900 -0.037 0.000 0.986 39 G CA -0.128 44.955 45.100 -0.029 0.000 0.683 39 G HN 0.923 nan 8.290 nan 0.000 0.527 40 G N -0.683 108.094 108.800 -0.039 0.000 2.484 40 G HA2 0.502 4.462 3.960 0.000 0.000 0.235 40 G HA3 0.502 4.462 3.960 0.000 0.000 0.235 40 G C 1.037 175.893 174.900 -0.073 0.000 1.282 40 G CA 1.107 46.177 45.100 -0.050 0.000 0.857 40 G HN 1.355 nan 8.290 nan 0.000 0.571 41 T N -0.938 113.562 114.554 -0.090 0.000 3.016 41 T HA 0.421 4.772 4.350 0.000 0.000 0.271 41 T C 0.996 175.586 174.700 -0.182 0.000 0.968 41 T CA 0.539 62.566 62.100 -0.121 0.000 0.891 41 T CB 0.575 69.385 68.868 -0.098 0.000 1.149 41 T HN 0.824 nan 8.240 nan 0.000 0.524 42 G N 0.503 109.198 108.800 -0.174 0.000 2.753 42 G HA2 0.625 4.585 3.960 0.000 0.000 0.285 42 G HA3 0.625 4.585 3.960 0.000 0.000 0.285 42 G C -0.845 173.883 174.900 -0.286 0.000 1.344 42 G CA -1.119 43.833 45.100 -0.247 0.000 1.050 42 G HN 0.188 nan 8.290 nan 0.000 0.532 43 F N 0.064 119.888 119.950 -0.211 0.000 2.485 43 F HA 0.197 4.724 4.527 0.000 0.000 0.327 43 F C 1.542 177.279 175.800 -0.106 0.000 1.203 43 F CA 0.174 58.035 58.000 -0.233 0.000 1.295 43 F CB 0.498 39.137 39.000 -0.602 0.000 1.191 43 F HN 0.246 nan 8.300 nan 0.000 0.588 44 Q N 1.657 121.574 119.800 0.196 0.000 2.454 44 Q HA 0.144 4.484 4.340 0.000 0.000 0.247 44 Q C -2.153 173.988 176.000 0.235 0.000 1.028 44 Q CA -1.694 54.200 55.803 0.152 0.000 0.910 44 Q CB -0.040 28.763 28.738 0.109 0.000 1.276 44 Q HN 0.220 nan 8.270 nan 0.000 0.489 45 P HA -0.096 nan 4.420 nan 0.000 0.265 45 P C -0.747 176.661 177.300 0.181 0.000 1.187 45 P CA 0.319 63.538 63.100 0.198 0.000 0.766 45 P CB 0.574 32.360 31.700 0.143 0.000 0.820 46 S N 1.898 117.655 115.700 0.096 0.000 2.565 46 S HA 0.492 4.962 4.470 0.000 0.000 0.274 46 S C 0.564 175.163 174.600 -0.002 0.000 1.309 46 S CA 0.045 58.182 58.200 -0.104 0.000 1.043 46 S CB -0.222 62.769 63.200 -0.349 0.000 0.939 46 S HN 0.457 nan 8.310 nan 0.000 0.504 47 A N 3.215 126.020 122.820 -0.025 0.000 2.624 47 A HA 0.539 4.859 4.320 0.000 0.000 0.287 47 A C 0.168 177.707 177.584 -0.076 0.000 1.087 47 A CA 0.055 52.083 52.037 -0.015 0.000 0.964 47 A CB -0.198 18.730 19.000 -0.119 0.000 1.231 47 A HN 1.135 nan 8.150 nan 0.000 0.551 48 S N -1.382 114.264 115.700 -0.089 0.000 2.579 48 S HA 0.655 5.125 4.470 0.000 0.000 0.272 48 S C -2.622 171.910 174.600 -0.113 0.000 1.141 48 S CA -0.913 57.212 58.200 -0.125 0.000 0.843 48 S CB 1.928 65.020 63.200 -0.180 0.000 1.122 48 S HN -0.100 nan 8.310 nan 0.000 0.468 49 P HA -0.021 nan 4.420 nan 0.000 0.218 49 P C 1.532 178.793 177.300 -0.065 0.000 1.149 49 P CA 0.689 63.767 63.100 -0.036 0.000 0.817 49 P CB -0.157 31.570 31.700 0.044 0.000 0.785 50 V N 0.914 120.737 119.914 -0.150 0.000 2.343 50 V HA -0.218 3.902 4.120 0.000 0.000 0.247 50 V C 2.827 178.834 176.094 -0.145 0.000 1.051 50 V CA 2.236 64.440 62.300 -0.160 0.000 1.036 50 V CB -1.635 29.989 31.823 -0.333 0.000 0.654 50 V HN 0.104 nan 8.190 nan 0.000 0.451 51 A N -0.479 122.225 122.820 -0.193 0.000 1.902 51 A HA -0.220 4.100 4.320 0.000 0.000 0.217 51 A C 2.395 179.712 177.584 -0.445 0.000 1.181 51 A CA 2.431 54.299 52.037 -0.282 0.000 0.623 51 A CB -0.987 17.841 19.000 -0.287 0.000 0.818 51 A HN 0.490 nan 8.150 nan 0.000 0.443 52 T N 0.097 114.468 114.554 -0.304 0.000 2.720 52 T HA -0.210 4.140 4.350 0.000 0.000 0.268 52 T C 2.069 176.817 174.700 0.081 0.000 1.037 52 T CA 1.817 63.828 62.100 -0.149 0.000 1.144 52 T CB -0.285 68.580 68.868 -0.005 0.000 0.864 52 T HN 0.611 nan 8.240 nan 0.000 0.444 53 Q N 0.066 119.895 119.800 0.049 0.000 2.050 53 Q HA -0.034 4.306 4.340 0.000 0.000 0.202 53 Q C 2.423 178.500 176.000 0.127 0.000 0.980 53 Q CA 1.252 57.121 55.803 0.111 0.000 0.840 53 Q CB -0.366 28.410 28.738 0.062 0.000 0.898 53 Q HN 0.530 nan 8.270 nan 0.000 0.424 54 I N 0.022 120.609 120.570 0.029 0.000 2.208 54 I HA -0.327 3.843 4.170 0.000 0.000 0.245 54 I C 2.117 178.215 176.117 -0.031 0.000 1.097 54 I CA 1.407 62.703 61.300 -0.008 0.000 1.363 54 I CB -0.443 37.501 38.000 -0.093 0.000 1.051 54 I HN 0.339 nan 8.210 nan 0.000 0.413 55 H N -1.314 117.590 119.070 -0.278 0.000 2.387 55 H HA -0.206 4.350 4.556 0.000 0.000 0.299 55 H C 2.132 177.406 175.328 -0.089 0.000 1.090 55 H CA 1.481 57.343 56.048 -0.310 0.000 1.332 55 H CB -0.101 29.510 29.762 -0.252 0.000 1.386 55 H HN 0.403 nan 8.280 nan 0.000 0.516 56 W N 0.710 122.065 121.300 0.092 0.000 2.407 56 W HA -0.123 4.537 4.660 0.000 0.000 0.305 56 W C 2.448 179.026 176.519 0.098 0.000 1.196 56 W CA 0.301 57.693 57.345 0.078 0.000 1.311 56 W CB -0.456 29.025 29.460 0.034 0.000 1.135 56 W HN 0.089 nan 8.180 nan 0.000 0.514 57 L N 0.760 122.187 121.223 0.339 0.000 1.994 57 L HA -0.234 4.106 4.340 0.000 0.000 0.208 57 L C 2.100 179.136 176.870 0.277 0.000 1.071 57 L CA 2.359 57.371 54.840 0.288 0.000 0.745 57 L CB -1.365 40.829 42.059 0.225 0.000 0.892 57 L HN 0.042 nan 8.230 nan 0.000 0.431 58 D N -1.062 119.465 120.400 0.213 0.000 2.123 58 D HA -0.196 4.445 4.640 0.000 0.000 0.196 58 D C 1.971 178.383 176.300 0.187 0.000 0.992 58 D CA 1.435 55.568 54.000 0.223 0.000 0.833 58 D CB -0.062 40.948 40.800 0.351 0.000 0.954 58 D HN 0.501 nan 8.370 nan 0.000 0.455 59 G N 0.002 108.901 108.800 0.166 0.000 2.422 59 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 59 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 59 G C 1.546 176.512 174.900 0.110 0.000 1.146 59 G CA 0.599 45.748 45.100 0.082 0.000 0.769 59 G HN 0.401 nan 8.290 nan 0.000 0.547 60 F N 1.115 121.080 119.950 0.026 0.000 2.113 60 F HA 0.034 4.561 4.527 0.000 0.000 0.297 60 F C 2.467 178.257 175.800 -0.016 0.000 1.103 60 F CA 1.224 59.218 58.000 -0.009 0.000 1.248 60 F CB -0.050 38.920 39.000 -0.049 0.000 0.999 60 F HN 0.082 nan 8.300 nan 0.000 0.475 61 I N 0.041 120.575 120.570 -0.060 0.000 2.286 61 I HA -0.266 3.904 4.170 0.000 0.000 0.248 61 I C 2.273 178.312 176.117 -0.130 0.000 1.115 61 I CA 0.850 62.060 61.300 -0.150 0.000 1.392 61 I CB -0.522 37.494 38.000 0.028 0.000 1.065 61 I HN 0.277 nan 8.210 nan 0.000 0.418 62 L N 0.499 121.690 121.223 -0.054 0.000 2.046 62 L HA -0.154 4.186 4.340 0.000 0.000 0.208 62 L C 2.435 179.255 176.870 -0.084 0.000 1.077 62 L CA 1.750 56.559 54.840 -0.051 0.000 0.747 62 L CB -0.492 41.554 42.059 -0.022 0.000 0.896 62 L HN -0.024 nan 8.230 nan 0.000 0.432 63 V N -0.006 119.845 119.914 -0.107 0.000 2.287 63 V HA -0.353 3.767 4.120 0.000 0.000 0.248 63 V C 2.518 178.525 176.094 -0.145 0.000 1.053 63 V CA 2.365 64.598 62.300 -0.113 0.000 1.027 63 V CB -0.543 31.218 31.823 -0.104 0.000 0.646 63 V HN 0.440 nan 8.190 nan 0.000 0.447 64 I N 0.360 120.788 120.570 -0.236 0.000 2.113 64 I HA -0.268 3.902 4.170 0.000 0.000 0.238 64 I C 2.384 178.425 176.117 -0.126 0.000 1.070 64 I CA 2.424 63.591 61.300 -0.223 0.000 1.332 64 I CB -0.461 37.338 38.000 -0.336 0.000 1.044 64 I HN 0.389 nan 8.210 nan 0.000 0.402 65 I N -0.612 119.896 120.570 -0.104 0.000 2.493 65 I HA -0.123 4.047 4.170 0.000 0.000 0.254 65 I C 2.577 178.673 176.117 -0.035 0.000 1.160 65 I CA 1.462 62.729 61.300 -0.055 0.000 1.445 65 I CB -0.555 37.420 38.000 -0.041 0.000 1.086 65 I HN 0.060 nan 8.210 nan 0.000 0.433 66 A N 1.527 124.320 122.820 -0.044 0.000 1.930 66 A HA 0.103 4.423 4.320 0.000 0.000 0.217 66 A C 2.576 180.154 177.584 -0.010 0.000 1.175 66 A CA 1.585 53.606 52.037 -0.027 0.000 0.627 66 A CB -0.881 18.098 19.000 -0.035 0.000 0.815 66 A HN 0.583 nan 8.150 nan 0.000 0.443 67 A N 0.076 122.880 122.820 -0.026 0.000 1.898 67 A HA -0.047 4.273 4.320 0.000 0.000 0.216 67 A C 2.097 179.704 177.584 0.038 0.000 1.181 67 A CA 1.433 53.464 52.037 -0.010 0.000 0.620 67 A CB -0.589 18.377 19.000 -0.057 0.000 0.819 67 A HN 0.481 nan 8.150 nan 0.000 0.442 68 I N -0.420 120.161 120.570 0.020 0.000 2.179 68 I HA -0.237 3.933 4.170 0.000 0.000 0.242 68 I C 2.582 178.776 176.117 0.129 0.000 1.088 68 I CA 1.808 63.156 61.300 0.079 0.000 1.357 68 I CB -0.631 37.388 38.000 0.031 0.000 1.051 68 I HN 0.254 nan 8.210 nan 0.000 0.409 69 T N 1.084 115.678 114.554 0.066 0.000 2.737 69 T HA -0.081 4.270 4.350 0.000 0.000 0.265 69 T C 1.929 176.664 174.700 0.059 0.000 1.038 69 T CA 1.293 63.422 62.100 0.048 0.000 1.144 69 T CB -0.249 68.629 68.868 0.016 0.000 0.866 69 T HN 0.217 nan 8.240 nan 0.000 0.434 70 I N 0.336 120.947 120.570 0.068 0.000 2.179 70 I HA -0.144 4.026 4.170 0.000 0.000 0.242 70 I C 2.089 178.273 176.117 0.112 0.000 1.088 70 I CA 1.400 62.741 61.300 0.069 0.000 1.357 70 I CB -0.417 37.618 38.000 0.060 0.000 1.051 70 I HN 0.173 nan 8.210 nan 0.000 0.409 71 F N 1.147 121.094 119.950 -0.004 0.000 2.043 71 F HA -0.292 4.235 4.527 0.000 0.000 0.297 71 F C 2.494 178.305 175.800 0.017 0.000 1.121 71 F CA 1.898 59.902 58.000 0.006 0.000 1.199 71 F CB -0.198 38.805 39.000 0.005 0.000 0.968 71 F HN -0.247 nan 8.300 nan 0.000 0.478 72 V N 0.033 119.951 119.914 0.006 0.000 2.332 72 V HA -0.344 3.776 4.120 0.000 0.000 0.248 72 V C 2.263 178.305 176.094 -0.087 0.000 1.055 72 V CA 2.456 64.700 62.300 -0.094 0.000 1.038 72 V CB -1.026 30.798 31.823 0.001 0.000 0.651 72 V HN 0.490 nan 8.190 nan 0.000 0.450 73 T N 0.324 114.859 114.554 -0.031 0.000 2.708 73 T HA -0.129 4.221 4.350 0.000 0.000 0.266 73 T C 1.884 176.573 174.700 -0.018 0.000 1.037 73 T CA 1.515 63.605 62.100 -0.016 0.000 1.146 73 T CB -0.293 68.575 68.868 0.001 0.000 0.865 73 T HN 0.297 nan 8.240 nan 0.000 0.435 74 L N 0.353 121.556 121.223 -0.032 0.000 2.083 74 L HA -0.026 4.314 4.340 0.000 0.000 0.209 74 L C 2.515 179.375 176.870 -0.016 0.000 1.083 74 L CA 0.993 55.821 54.840 -0.020 0.000 0.752 74 L CB -0.631 41.417 42.059 -0.020 0.000 0.899 74 L HN 0.255 nan 8.230 nan 0.000 0.433 75 L N -0.345 120.799 121.223 -0.132 0.000 2.042 75 L HA -0.262 4.078 4.340 0.000 0.000 0.210 75 L C 2.494 179.406 176.870 0.070 0.000 1.076 75 L CA 1.487 56.279 54.840 -0.080 0.000 0.749 75 L CB -0.387 41.512 42.059 -0.266 0.000 0.893 75 L HN 0.218 nan 8.230 nan 0.000 0.432 76 I N -0.486 120.100 120.570 0.027 0.000 2.179 76 I HA -0.312 3.858 4.170 0.000 0.000 0.242 76 I C 2.381 178.559 176.117 0.102 0.000 1.088 76 I CA 1.326 62.662 61.300 0.060 0.000 1.357 76 I CB -0.212 37.802 38.000 0.024 0.000 1.051 76 I HN 0.185 nan 8.210 nan 0.000 0.409 77 L N -0.819 120.461 121.223 0.095 0.000 2.093 77 L HA -0.235 4.105 4.340 0.000 0.000 0.208 77 L C 2.658 179.634 176.870 0.176 0.000 1.085 77 L CA 1.439 56.344 54.840 0.108 0.000 0.755 77 L CB -0.772 41.328 42.059 0.068 0.000 0.904 77 L HN 0.259 nan 8.230 nan 0.000 0.435 78 Y N 0.866 121.220 120.300 0.089 0.000 2.145 78 Y HA -0.283 4.267 4.550 0.000 0.000 0.286 78 Y C 2.565 178.599 175.900 0.223 0.000 1.145 78 Y CA 1.523 59.715 58.100 0.153 0.000 1.148 78 Y CB -0.186 38.329 38.460 0.092 0.000 0.981 78 Y HN 0.091 nan 8.280 nan 0.000 0.507 79 A N -0.495 122.468 122.820 0.238 0.000 1.908 79 A HA -0.193 4.128 4.320 0.000 0.000 0.218 79 A C 2.286 179.988 177.584 0.195 0.000 1.181 79 A CA 2.123 54.336 52.037 0.294 0.000 0.627 79 A CB -1.365 17.838 19.000 0.338 0.000 0.818 79 A HN 0.371 nan 8.150 nan 0.000 0.445 80 V N -2.221 117.781 119.914 0.147 0.000 2.427 80 V HA -0.239 3.881 4.120 0.000 0.000 0.248 80 V C 2.132 178.292 176.094 0.110 0.000 1.051 80 V CA 1.882 64.263 62.300 0.135 0.000 1.048 80 V CB -0.829 31.070 31.823 0.128 0.000 0.666 80 V HN 0.882 nan 8.190 nan 0.000 0.456 81 W N 1.290 122.516 121.300 -0.123 0.000 2.408 81 W HA -0.133 4.527 4.660 0.000 0.000 0.311 81 W C 2.665 179.002 176.519 -0.303 0.000 1.190 81 W CA 1.681 58.913 57.345 -0.189 0.000 1.321 81 W CB -0.234 29.108 29.460 -0.198 0.000 1.143 81 W HN 0.033 nan 8.180 nan 0.000 0.501 82 R N -0.072 120.030 120.500 -0.664 0.000 2.096 82 R HA -0.107 4.233 4.340 0.000 0.000 0.235 82 R C 1.256 176.942 176.300 -1.024 0.000 1.127 82 R CA 1.749 57.120 56.100 -1.215 0.000 0.968 82 R CB -1.107 28.261 30.300 -1.553 0.000 0.861 82 R HN 0.253 nan 8.270 nan 0.000 0.440 83 F N -0.343 119.459 119.950 -0.247 0.000 2.654 83 F HA 0.269 4.796 4.527 0.000 0.000 0.303 83 F C 0.496 176.231 175.800 -0.108 0.000 1.099 83 F CA -0.770 57.143 58.000 -0.146 0.000 1.270 83 F CB -0.490 38.462 39.000 -0.080 0.000 1.024 83 F HN 0.035 nan 8.300 nan 0.000 0.548 84 H N 2.664 121.674 119.070 -0.100 0.000 3.038 84 H HA -0.068 4.488 4.556 0.000 0.000 0.338 84 H C 1.407 176.693 175.328 -0.070 0.000 1.041 84 H CA 1.161 57.159 56.048 -0.084 0.000 1.394 84 H CB 0.938 30.618 29.762 -0.137 0.000 1.357 84 H HN 0.564 nan 8.280 nan 0.000 0.600 85 E N 3.696 123.573 120.200 -0.539 0.000 2.209 85 E HA -0.187 4.163 4.350 0.000 0.000 0.196 85 E C 1.180 177.707 176.600 -0.123 0.000 0.993 85 E CA 0.850 57.076 56.400 -0.290 0.000 0.819 85 E CB 0.134 29.646 29.700 -0.313 0.000 0.745 85 E HN 0.430 nan 8.360 nan 0.000 0.477 86 K N 0.649 121.067 120.400 0.030 0.000 2.217 86 K HA -0.046 4.274 4.320 0.000 0.000 0.202 86 K C 2.105 178.713 176.600 0.013 0.000 1.051 86 K CA 0.971 57.315 56.287 0.094 0.000 0.952 86 K CB -0.049 32.568 32.500 0.194 0.000 0.736 86 K HN 0.218 nan 8.250 nan 0.000 0.453 87 R N 0.337 120.825 120.500 -0.020 0.000 2.175 87 R HA 0.037 4.378 4.340 0.000 0.000 0.202 87 R C -0.008 176.232 176.300 -0.099 0.000 1.018 87 R CA 0.394 56.417 56.100 -0.128 0.000 1.029 87 R CB 0.292 30.410 30.300 -0.303 0.000 0.959 87 R HN -0.071 nan 8.270 nan 0.000 0.480 88 N N 0.901 119.571 118.700 -0.050 0.000 2.626 88 N HA 0.139 4.880 4.740 0.000 0.000 0.249 88 N C -0.428 175.082 175.510 0.000 0.000 1.021 88 N CA -0.282 52.776 53.050 0.014 0.000 0.886 88 N CB 1.342 39.916 38.487 0.145 0.000 1.149 88 N HN 0.010 nan 8.380 nan 0.000 0.517 89 K N 0.719 121.114 120.400 -0.009 0.000 2.243 89 K HA 0.140 4.460 4.320 0.000 0.000 0.201 89 K C -0.173 176.416 176.600 -0.017 0.000 1.051 89 K CA 0.649 56.924 56.287 -0.020 0.000 0.970 89 K CB 0.554 33.043 32.500 -0.018 0.000 0.755 89 K HN 0.214 nan 8.250 nan 0.000 0.465 90 V N 4.394 124.306 119.914 -0.004 0.000 2.357 90 V HA 0.198 4.318 4.120 0.000 0.000 0.284 90 V C -2.253 173.838 176.094 -0.006 0.000 1.018 90 V CA -1.926 60.369 62.300 -0.007 0.000 0.841 90 V CB 1.269 33.092 31.823 0.000 0.000 0.991 90 V HN 0.128 nan 8.190 nan 0.000 0.437 91 P HA 0.396 nan 4.420 nan 0.000 0.275 91 P C -0.130 177.136 177.300 -0.056 0.000 1.227 91 P CA -0.096 62.968 63.100 -0.060 0.000 0.781 91 P CB 1.262 32.907 31.700 -0.091 0.000 0.906 92 A N 3.503 126.282 122.820 -0.068 0.000 2.346 92 A HA 0.193 4.513 4.320 0.000 0.000 0.255 92 A C 0.987 178.488 177.584 -0.139 0.000 1.113 92 A CA 0.028 52.047 52.037 -0.031 0.000 0.798 92 A CB 0.020 19.080 19.000 0.099 0.000 1.073 92 A HN 0.626 nan 8.150 nan 0.000 0.502 93 R N -1.194 119.256 120.500 -0.084 0.000 2.538 93 R HA 0.154 4.494 4.340 0.000 0.000 0.372 93 R C -0.676 175.571 176.300 -0.088 0.000 0.950 93 R CA -0.116 55.915 56.100 -0.114 0.000 1.168 93 R CB 0.174 30.456 30.300 -0.030 0.000 1.542 93 R HN 0.712 nan 8.270 nan 0.000 0.536 94 F N 0.564 120.499 119.950 -0.024 0.000 2.553 94 F HA 0.164 4.691 4.527 0.000 0.000 0.356 94 F C 1.077 176.856 175.800 -0.036 0.000 1.142 94 F CA 0.247 58.242 58.000 -0.009 0.000 1.322 94 F CB 0.612 39.611 39.000 -0.002 0.000 1.126 94 F HN -0.138 nan 8.300 nan 0.000 0.599 95 T N -1.701 112.930 114.554 0.127 0.000 3.144 95 T HA 0.318 4.668 4.350 0.000 0.000 0.290 95 T C -0.246 174.287 174.700 -0.277 0.000 0.966 95 T CA -0.238 61.798 62.100 -0.107 0.000 0.907 95 T CB -0.737 67.996 68.868 -0.224 0.000 1.152 95 T HN 0.817 nan 8.240 nan 0.000 0.532 96 H N 0.954 120.153 119.070 0.215 0.000 3.016 96 H HA 0.588 5.145 4.556 0.000 0.000 0.362 96 H C -1.182 174.172 175.328 0.044 0.000 1.233 96 H CA -0.774 55.337 56.048 0.105 0.000 1.124 96 H CB 1.948 31.739 29.762 0.048 0.000 1.850 96 H HN 0.084 nan 8.280 nan 0.000 0.549 97 N N 0.858 119.598 118.700 0.067 0.000 3.029 97 N HA -0.001 4.739 4.740 0.000 0.000 0.198 97 N C 0.114 175.532 175.510 -0.153 0.000 1.444 97 N CA 0.032 53.032 53.050 -0.084 0.000 0.784 97 N CB 0.762 39.153 38.487 -0.160 0.000 1.539 97 N HN 0.454 nan 8.380 nan 0.000 0.582 98 S N 1.387 117.029 115.700 -0.095 0.000 2.390 98 S HA -0.144 4.326 4.470 0.000 0.000 0.234 98 S C -0.953 173.552 174.600 -0.160 0.000 1.063 98 S CA 1.768 59.899 58.200 -0.115 0.000 1.108 98 S CB -0.535 62.619 63.200 -0.077 0.000 0.975 98 S HN 0.518 nan 8.310 nan 0.000 0.442 99 P HA -0.095 nan 4.420 nan 0.000 0.215 99 P C 1.582 178.771 177.300 -0.184 0.000 1.157 99 P CA 0.759 63.783 63.100 -0.125 0.000 0.874 99 P CB -0.076 31.569 31.700 -0.092 0.000 0.790 100 L N 0.159 121.228 121.223 -0.257 0.000 2.083 100 L HA -0.144 4.196 4.340 0.000 0.000 0.209 100 L C 1.996 178.398 176.870 -0.779 0.000 1.083 100 L CA 1.888 56.506 54.840 -0.370 0.000 0.752 100 L CB -1.348 40.498 42.059 -0.356 0.000 0.899 100 L HN -0.032 nan 8.230 nan 0.000 0.433 101 E N -0.791 118.869 120.200 -0.899 0.000 2.150 101 E HA -0.190 4.160 4.350 0.000 0.000 0.193 101 E C 2.109 178.409 176.600 -0.500 0.000 0.985 101 E CA 0.894 56.636 56.400 -1.097 0.000 0.814 101 E CB -0.001 29.389 29.700 -0.516 0.000 0.752 101 E HN 0.404 nan 8.360 nan 0.000 0.466 102 I N 1.102 121.508 120.570 -0.272 0.000 2.233 102 I HA -0.166 4.004 4.170 0.000 0.000 0.243 102 I C 2.518 178.608 176.117 -0.044 0.000 1.093 102 I CA 1.005 62.244 61.300 -0.103 0.000 1.380 102 I CB -1.438 36.519 38.000 -0.071 0.000 1.067 102 I HN 0.002 nan 8.210 nan 0.000 0.413 103 A N 1.010 123.792 122.820 -0.064 0.000 1.883 103 A HA -0.222 4.098 4.320 0.000 0.000 0.217 103 A C 1.948 179.620 177.584 0.146 0.000 1.186 103 A CA 1.916 53.968 52.037 0.025 0.000 0.624 103 A CB -1.314 17.697 19.000 0.018 0.000 0.822 103 A HN 0.671 nan 8.150 nan 0.000 0.444 104 W N 0.340 121.672 121.300 0.054 0.000 3.077 104 W HA 0.223 4.883 4.660 0.001 0.000 0.245 104 W C 0.804 177.354 176.519 0.052 0.000 1.316 104 W CA 0.947 58.330 57.345 0.063 0.000 1.537 104 W CB -1.455 28.057 29.460 0.087 0.000 1.131 104 W HN 0.123 nan 8.180 nan 0.000 0.695 105 T N 0.960 115.751 114.554 0.396 0.000 3.046 105 T HA 0.039 4.389 4.350 0.000 0.000 0.242 105 T C 1.826 176.618 174.700 0.154 0.000 1.018 105 T CA 0.872 63.133 62.100 0.269 0.000 1.131 105 T CB 0.099 69.096 68.868 0.214 0.000 0.904 105 T HN -0.064 nan 8.240 nan 0.000 0.459 106 I N 1.573 122.213 120.570 0.118 0.000 2.286 106 I HA -0.015 4.155 4.170 0.000 0.000 0.245 106 I C 2.499 178.661 176.117 0.075 0.000 1.104 106 I CA 0.772 62.119 61.300 0.079 0.000 1.397 106 I CB -1.437 36.595 38.000 0.053 0.000 1.072 106 I HN 0.077 nan 8.210 nan 0.000 0.417 107 V N 2.204 122.168 119.914 0.084 0.000 2.261 107 V HA -0.165 3.955 4.120 0.000 0.000 0.246 107 V C -0.025 176.103 176.094 0.056 0.000 1.047 107 V CA 2.179 64.516 62.300 0.062 0.000 1.015 107 V CB -1.906 29.949 31.823 0.054 0.000 0.642 107 V HN 0.243 nan 8.190 nan 0.000 0.446 108 P HA -0.178 nan 4.420 nan 0.000 0.216 108 P C 1.805 179.139 177.300 0.057 0.000 1.153 108 P CA 1.696 64.831 63.100 0.058 0.000 0.858 108 P CB -0.076 31.665 31.700 0.067 0.000 0.789 109 I N -1.430 119.179 120.570 0.065 0.000 2.208 109 I HA -0.217 3.953 4.170 0.000 0.000 0.245 109 I C 2.195 178.348 176.117 0.060 0.000 1.097 109 I CA 1.331 62.667 61.300 0.061 0.000 1.363 109 I CB -0.691 37.345 38.000 0.060 0.000 1.051 109 I HN -0.157 nan 8.210 nan 0.000 0.413 110 V N 1.096 121.045 119.914 0.058 0.000 2.307 110 V HA -0.275 3.846 4.120 0.000 0.000 0.245 110 V C 2.328 178.466 176.094 0.073 0.000 1.045 110 V CA 1.869 64.206 62.300 0.061 0.000 1.024 110 V CB -0.391 31.464 31.823 0.052 0.000 0.651 110 V HN 0.311 nan 8.190 nan 0.000 0.449 111 I N -0.355 120.249 120.570 0.057 0.000 2.151 111 I HA -0.318 3.852 4.170 0.000 0.000 0.243 111 I C 2.329 178.492 176.117 0.077 0.000 1.080 111 I CA 1.785 63.116 61.300 0.051 0.000 1.339 111 I CB -0.356 37.651 38.000 0.011 0.000 1.039 111 I HN 0.266 nan 8.210 nan 0.000 0.409 112 L N -0.453 120.813 121.223 0.072 0.000 2.027 112 L HA -0.172 4.168 4.340 0.000 0.000 0.206 112 L C 2.592 179.527 176.870 0.108 0.000 1.074 112 L CA 0.882 55.773 54.840 0.083 0.000 0.745 112 L CB -0.630 41.469 42.059 0.066 0.000 0.898 112 L HN 0.055 nan 8.230 nan 0.000 0.433 113 V N 0.345 120.317 119.914 0.096 0.000 2.324 113 V HA -0.351 3.769 4.120 0.000 0.000 0.250 113 V C 2.778 178.955 176.094 0.139 0.000 1.060 113 V CA 1.967 64.325 62.300 0.096 0.000 1.042 113 V CB -0.916 30.951 31.823 0.072 0.000 0.650 113 V HN 0.505 nan 8.190 nan 0.000 0.450 114 A N -0.280 122.649 122.820 0.182 0.000 1.877 114 A HA -0.180 4.140 4.320 0.000 0.000 0.216 114 A C 2.171 180.029 177.584 0.457 0.000 1.186 114 A CA 1.988 54.208 52.037 0.305 0.000 0.620 114 A CB -0.528 18.665 19.000 0.322 0.000 0.822 114 A HN 0.503 nan 8.150 nan 0.000 0.443 115 I N -0.247 120.544 120.570 0.368 0.000 2.142 115 I HA -0.225 3.946 4.170 0.000 0.000 0.240 115 I C 2.756 179.064 176.117 0.319 0.000 1.078 115 I CA 1.254 62.792 61.300 0.396 0.000 1.343 115 I CB -0.700 37.437 38.000 0.228 0.000 1.046 115 I HN 0.393 nan 8.210 nan 0.000 0.405 116 G N 0.416 109.343 108.800 0.212 0.000 2.469 116 G HA2 -0.312 3.648 3.960 0.000 0.000 0.219 116 G HA3 -0.312 3.648 3.960 0.000 0.000 0.219 116 G C 1.814 176.792 174.900 0.130 0.000 1.150 116 G CA 0.982 46.175 45.100 0.155 0.000 0.763 116 G HN 0.523 nan 8.290 nan 0.000 0.561 117 A N 0.016 122.906 122.820 0.116 0.000 1.930 117 A HA 0.205 4.525 4.320 0.000 0.000 0.217 117 A C 2.132 179.647 177.584 -0.116 0.000 1.175 117 A CA 1.238 53.258 52.037 -0.027 0.000 0.627 117 A CB -0.406 18.540 19.000 -0.091 0.000 0.815 117 A HN 0.324 nan 8.150 nan 0.000 0.443 118 F N -0.806 119.148 119.950 0.008 0.000 2.416 118 F HA 0.016 4.543 4.527 0.000 0.000 0.296 118 F C 2.797 178.611 175.800 0.024 0.000 1.099 118 F CA 1.175 59.150 58.000 -0.041 0.000 1.427 118 F CB -0.003 38.904 39.000 -0.156 0.000 1.079 118 F HN 0.264 nan 8.300 nan 0.000 0.536 119 S N -0.012 115.837 115.700 0.248 0.000 2.388 119 S HA -0.025 4.446 4.470 0.000 0.000 0.223 119 S C 2.073 176.776 174.600 0.172 0.000 1.034 119 S CA 0.611 58.935 58.200 0.208 0.000 0.963 119 S CB -0.311 63.013 63.200 0.207 0.000 0.827 119 S HN 0.282 nan 8.310 nan 0.000 0.481 120 L N 1.603 122.916 121.223 0.151 0.000 2.083 120 L HA -0.009 4.331 4.340 0.000 0.000 0.209 120 L C -0.922 176.082 176.870 0.223 0.000 1.083 120 L CA 1.201 56.159 54.840 0.196 0.000 0.752 120 L CB -1.280 40.860 42.059 0.135 0.000 0.899 120 L HN 0.299 nan 8.230 nan 0.000 0.433 121 P HA -0.128 nan 4.420 nan 0.000 0.216 121 P C 1.921 179.316 177.300 0.159 0.000 1.153 121 P CA 1.099 64.239 63.100 0.066 0.000 0.848 121 P CB 0.055 31.738 31.700 -0.028 0.000 0.787 122 V N -0.361 119.640 119.914 0.145 0.000 2.332 122 V HA -0.225 3.895 4.120 0.000 0.000 0.248 122 V C 2.398 178.595 176.094 0.171 0.000 1.055 122 V CA 1.620 64.007 62.300 0.147 0.000 1.038 122 V CB -1.252 30.652 31.823 0.136 0.000 0.651 122 V HN 0.061 nan 8.190 nan 0.000 0.450 123 L N -0.703 120.638 121.223 0.197 0.000 2.046 123 L HA -0.097 4.243 4.340 0.000 0.000 0.208 123 L C 2.155 179.120 176.870 0.159 0.000 1.077 123 L CA 1.978 56.918 54.840 0.167 0.000 0.747 123 L CB -0.714 41.445 42.059 0.166 0.000 0.896 123 L HN 0.223 nan 8.230 nan 0.000 0.432 124 F N 0.056 120.046 119.950 0.067 0.000 2.134 124 F HA -0.208 4.319 4.527 0.000 0.000 0.299 124 F C 2.497 178.350 175.800 0.088 0.000 1.097 124 F CA 1.787 59.823 58.000 0.059 0.000 1.264 124 F CB -0.834 38.184 39.000 0.030 0.000 1.001 124 F HN 0.304 nan 8.300 nan 0.000 0.479 125 N N 0.086 118.953 118.700 0.277 0.000 2.166 125 N HA -0.182 4.558 4.740 0.000 0.000 0.186 125 N C 1.735 177.487 175.510 0.403 0.000 1.019 125 N CA 1.388 54.602 53.050 0.274 0.000 0.856 125 N CB -0.192 38.440 38.487 0.243 0.000 0.993 125 N HN 0.351 nan 8.380 nan 0.000 0.426 126 Q N -0.972 119.000 119.800 0.287 0.000 2.079 126 Q HA -0.058 4.282 4.340 0.000 0.000 0.200 126 Q C 1.273 177.466 176.000 0.321 0.000 0.974 126 Q CA 1.047 57.003 55.803 0.255 0.000 0.840 126 Q CB 0.100 28.899 28.738 0.103 0.000 0.898 126 Q HN 0.457 nan 8.270 nan 0.000 0.430 127 Q N -0.034 119.872 119.800 0.177 0.000 2.352 127 Q HA 0.096 4.436 4.340 0.000 0.000 0.212 127 Q C -0.245 175.786 176.000 0.051 0.000 0.888 127 Q CA 0.322 56.175 55.803 0.084 0.000 0.934 127 Q CB 0.755 29.463 28.738 -0.049 0.000 1.093 127 Q HN 0.352 nan 8.270 nan 0.000 0.523 128 E N 1.567 121.797 120.200 0.050 0.000 2.052 128 E HA 0.141 4.491 4.350 0.000 0.000 0.283 128 E C -0.436 176.086 176.600 -0.130 0.000 1.071 128 E CA -0.254 56.127 56.400 -0.033 0.000 0.851 128 E CB 0.799 30.485 29.700 -0.022 0.000 1.066 128 E HN 0.028 nan 8.360 nan 0.000 0.396 129 I N 6.263 126.762 120.570 -0.118 0.000 2.436 129 I HA 0.117 4.287 4.170 0.000 0.000 0.289 129 I C -1.560 174.371 176.117 -0.310 0.000 1.083 129 I CA -2.115 59.070 61.300 -0.191 0.000 1.372 129 I CB -0.640 37.325 38.000 -0.058 0.000 1.408 129 I HN 0.337 nan 8.210 nan 0.000 0.516 130 P HA 0.322 nan 4.420 nan 0.000 0.289 130 P C -0.144 176.989 177.300 -0.278 0.000 1.299 130 P CA -0.376 62.459 63.100 -0.442 0.000 0.766 130 P CB 0.332 31.629 31.700 -0.671 0.000 1.226 131 E N -0.688 119.380 120.200 -0.219 0.000 2.344 131 E HA 0.463 4.813 4.350 0.000 0.000 0.270 131 E C 0.154 176.667 176.600 -0.146 0.000 1.021 131 E CA -0.382 55.928 56.400 -0.150 0.000 0.887 131 E CB -0.291 29.338 29.700 -0.118 0.000 0.997 131 E HN 0.686 nan 8.360 nan 0.000 0.429 132 A N 2.583 125.334 122.820 -0.115 0.000 2.366 132 A HA 0.419 4.740 4.320 0.000 0.000 0.272 132 A C 0.401 177.934 177.584 -0.085 0.000 1.135 132 A CA -0.233 51.739 52.037 -0.108 0.000 0.804 132 A CB 0.411 19.355 19.000 -0.094 0.000 1.064 132 A HN 0.740 nan 8.150 nan 0.000 0.499 133 D N 0.981 121.325 120.400 -0.093 0.000 2.162 133 D HA 0.059 4.700 4.640 0.000 0.000 0.205 133 D C 0.176 176.453 176.300 -0.038 0.000 0.964 133 D CA 1.428 55.390 54.000 -0.062 0.000 0.847 133 D CB 0.185 40.940 40.800 -0.076 0.000 0.988 133 D HN 0.263 nan 8.370 nan 0.000 0.480 134 V N 0.632 120.496 119.914 -0.083 0.000 2.656 134 V HA 0.337 4.457 4.120 0.000 0.000 0.307 134 V C -0.303 175.733 176.094 -0.097 0.000 1.051 134 V CA -0.543 61.730 62.300 -0.046 0.000 0.893 134 V CB 2.311 34.076 31.823 -0.096 0.000 0.999 134 V HN -0.119 nan 8.190 nan 0.000 0.426 135 T N 4.049 118.568 114.554 -0.058 0.000 2.786 135 T HA 0.637 4.987 4.350 0.000 0.000 0.283 135 T C -0.591 173.993 174.700 -0.193 0.000 0.992 135 T CA -0.364 61.670 62.100 -0.110 0.000 0.954 135 T CB 1.477 70.309 68.868 -0.059 0.000 0.934 135 T HN 0.366 nan 8.240 nan 0.000 0.440 136 V N 3.663 123.409 119.914 -0.280 0.000 2.540 136 V HA 0.526 4.646 4.120 0.000 0.000 0.302 136 V C -0.014 175.926 176.094 -0.257 0.000 1.035 136 V CA -1.044 61.023 62.300 -0.388 0.000 0.873 136 V CB 2.007 33.536 31.823 -0.489 0.000 0.992 136 V HN 0.712 nan 8.190 nan 0.000 0.428 137 K N 3.198 123.480 120.400 -0.197 0.000 2.240 137 K HA 0.672 4.992 4.320 0.000 0.000 0.271 137 K C -1.288 175.183 176.600 -0.216 0.000 1.018 137 K CA -0.371 55.813 56.287 -0.173 0.000 0.874 137 K CB 1.776 34.217 32.500 -0.098 0.000 1.098 137 K HN 0.530 nan 8.250 nan 0.000 0.458 138 V N 4.202 123.927 119.914 -0.316 0.000 2.459 138 V HA 0.470 4.590 4.120 0.000 0.000 0.295 138 V C -1.102 174.860 176.094 -0.221 0.000 1.029 138 V CA -0.122 61.921 62.300 -0.429 0.000 0.874 138 V CB 1.940 33.283 31.823 -0.799 0.000 0.985 138 V HN 0.879 nan 8.190 nan 0.000 0.438 139 T N 5.530 119.995 114.554 -0.147 0.000 2.812 139 T HA 0.588 4.938 4.350 0.000 0.000 0.282 139 T C 0.119 174.676 174.700 -0.239 0.000 0.990 139 T CA -0.097 61.887 62.100 -0.193 0.000 0.960 139 T CB 1.387 70.082 68.868 -0.290 0.000 0.948 139 T HN 1.023 nan 8.240 nan 0.000 0.438 140 G N 2.113 110.664 108.800 -0.414 0.000 2.353 140 G HA2 0.563 4.523 3.960 0.000 0.000 0.284 140 G HA3 0.563 4.523 3.960 0.000 0.000 0.284 140 G C -1.361 172.771 174.900 -1.281 0.000 1.172 140 G CA -0.200 44.230 45.100 -1.117 0.000 0.854 140 G HN 0.578 nan 8.290 nan 0.000 0.485 141 Y N -0.339 119.124 120.300 -1.395 0.000 2.602 141 Y HA 0.372 4.922 4.550 0.000 0.000 0.342 141 Y C 0.550 175.754 175.900 -1.160 0.000 1.029 141 Y CA -0.898 56.524 58.100 -1.131 0.000 1.080 141 Y CB 1.851 39.427 38.460 -1.474 0.000 1.284 141 Y HN 0.414 nan 8.280 nan 0.000 0.485 142 Q N 1.975 121.345 119.800 -0.716 0.000 2.344 142 Q HA 0.117 4.458 4.340 0.000 0.000 0.253 142 Q C -1.388 174.211 176.000 -0.668 0.000 1.050 142 Q CA 0.125 55.093 55.803 -1.393 0.000 0.912 142 Q CB 0.578 28.169 28.738 -1.911 0.000 1.258 142 Q HN 0.504 nan 8.270 nan 0.000 0.443 143 W N 5.597 127.017 121.300 0.199 0.000 2.492 143 W HA 0.265 4.925 4.660 -0.000 0.000 0.287 143 W C -0.934 175.642 176.519 0.096 0.000 1.008 143 W CA -0.643 56.738 57.345 0.060 0.000 1.557 143 W CB 0.480 30.039 29.460 0.165 0.000 1.419 143 W HN 0.606 nan 8.180 nan 0.000 0.408 144 Y N -0.699 119.460 120.300 -0.235 0.000 2.774 144 Y HA 0.591 5.141 4.550 0.000 0.000 0.346 144 Y C -1.842 173.783 175.900 -0.458 0.000 1.222 144 Y CA -2.471 55.413 58.100 -0.360 0.000 1.088 144 Y CB 0.512 38.474 38.460 -0.830 0.000 1.354 144 Y HN 0.055 nan 8.280 nan 0.000 0.455 145 W N 0.824 122.167 121.300 0.071 0.000 2.606 145 W HA 0.745 5.405 4.660 0.001 0.000 0.332 145 W C 0.059 176.617 176.519 0.064 0.000 1.052 145 W CA -0.970 56.369 57.345 -0.011 0.000 1.223 145 W CB 2.436 31.912 29.460 0.026 0.000 1.383 145 W HN 0.903 nan 8.180 nan 0.000 0.524 146 G N 1.742 110.666 108.800 0.208 0.000 2.415 146 G HA2 0.627 4.587 3.960 0.000 0.000 0.327 146 G HA3 0.627 4.587 3.960 0.000 0.000 0.327 146 G C -2.089 172.677 174.900 -0.224 0.000 1.182 146 G CA -0.472 44.721 45.100 0.155 0.000 0.924 146 G HN 0.389 nan 8.290 nan 0.000 0.470 147 Y N 0.149 120.369 120.300 -0.133 0.000 2.429 147 Y HA 0.567 5.117 4.550 0.000 0.000 0.342 147 Y C 0.333 176.110 175.900 -0.205 0.000 1.004 147 Y CA -0.866 57.073 58.100 -0.268 0.000 1.075 147 Y CB 2.607 40.762 38.460 -0.509 0.000 1.214 147 Y HN 0.556 nan 8.280 nan 0.000 0.455 148 E N 2.005 122.244 120.200 0.064 0.000 2.275 148 E HA 0.358 4.708 4.350 0.000 0.000 0.270 148 E C -2.070 174.636 176.600 0.176 0.000 0.882 148 E CA -0.853 55.635 56.400 0.146 0.000 0.758 148 E CB 1.169 30.917 29.700 0.081 0.000 1.195 148 E HN 0.622 nan 8.360 nan 0.000 0.419 149 Y N 4.819 125.185 120.300 0.110 0.000 2.593 149 Y HA 0.269 4.819 4.550 0.000 0.000 0.331 149 Y C -1.864 174.088 175.900 0.087 0.000 0.986 149 Y CA -2.293 55.885 58.100 0.130 0.000 1.262 149 Y CB 1.295 39.878 38.460 0.205 0.000 1.098 149 Y HN 0.538 nan 8.280 nan 0.000 0.506 150 P HA -0.148 nan 4.420 nan 0.000 0.216 150 P C 0.896 178.258 177.300 0.103 0.000 1.150 150 P CA 1.559 64.719 63.100 0.100 0.000 0.837 150 P CB 0.529 32.258 31.700 0.048 0.000 0.786 151 D N -0.817 119.654 120.400 0.118 0.000 2.264 151 D HA -0.106 4.534 4.640 0.000 0.000 0.208 151 D C 1.381 177.740 176.300 0.098 0.000 0.966 151 D CA 0.983 55.043 54.000 0.100 0.000 0.864 151 D CB -0.163 40.702 40.800 0.108 0.000 0.933 151 D HN 0.289 nan 8.370 nan 0.000 0.499 152 E N 0.109 120.391 120.200 0.136 0.000 2.511 152 E HA 0.033 4.383 4.350 0.000 0.000 0.209 152 E C 0.003 176.640 176.600 0.062 0.000 0.986 152 E CA -0.044 56.401 56.400 0.075 0.000 0.974 152 E CB 0.429 30.171 29.700 0.070 0.000 1.030 152 E HN 0.327 nan 8.360 nan 0.000 0.490 153 E N 0.803 121.064 120.200 0.102 0.000 2.360 153 E HA -0.215 4.135 4.350 0.000 0.000 0.238 153 E C -0.328 176.335 176.600 0.105 0.000 1.186 153 E CA 0.401 56.863 56.400 0.102 0.000 0.719 153 E CB -1.711 28.043 29.700 0.089 0.000 1.236 153 E HN 0.327 nan 8.360 nan 0.000 0.386 154 I N 1.020 121.663 120.570 0.122 0.000 2.377 154 I HA 0.285 4.455 4.170 0.000 0.000 0.293 154 I C 0.485 176.746 176.117 0.239 0.000 0.987 154 I CA -0.448 60.917 61.300 0.107 0.000 1.185 154 I CB 1.687 39.605 38.000 -0.137 0.000 1.341 154 I HN 0.105 nan 8.210 nan 0.000 0.455 155 S N 5.948 121.808 115.700 0.266 0.000 2.564 155 S HA 0.898 5.368 4.470 0.000 0.000 0.274 155 S C -0.848 173.998 174.600 0.409 0.000 1.124 155 S CA -0.661 57.691 58.200 0.255 0.000 0.869 155 S CB 2.306 65.611 63.200 0.174 0.000 1.105 155 S HN 0.606 nan 8.310 nan 0.000 0.472 156 F N -1.622 118.513 119.950 0.308 0.000 2.799 156 F HA 0.838 5.365 4.527 0.000 0.000 0.316 156 F C -1.513 174.515 175.800 0.380 0.000 1.155 156 F CA -1.062 57.126 58.000 0.312 0.000 0.916 156 F CB 0.507 39.708 39.000 0.334 0.000 1.294 156 F HN 0.519 nan 8.300 nan 0.000 0.447 157 E N 0.404 120.931 120.200 0.544 0.000 2.207 157 E HA 0.716 5.066 4.350 0.000 0.000 0.270 157 E C -1.370 175.566 176.600 0.559 0.000 0.927 157 E CA -1.030 55.622 56.400 0.421 0.000 0.799 157 E CB 2.123 31.921 29.700 0.164 0.000 1.172 157 E HN 0.633 nan 8.360 nan 0.000 0.404 158 S N 1.614 117.605 115.700 0.485 0.000 2.596 158 S HA 0.481 4.951 4.470 0.000 0.000 0.318 158 S C -1.341 173.427 174.600 0.280 0.000 1.097 158 S CA -0.649 57.869 58.200 0.529 0.000 1.080 158 S CB 0.164 63.810 63.200 0.744 0.000 0.991 158 S HN 0.329 nan 8.310 nan 0.000 0.471 159 Y N 1.452 121.976 120.300 0.373 0.000 2.446 159 Y HA 0.466 5.016 4.550 0.000 0.000 0.338 159 Y C 0.474 176.533 175.900 0.266 0.000 1.055 159 Y CA -1.047 57.234 58.100 0.302 0.000 1.101 159 Y CB 1.250 39.822 38.460 0.188 0.000 1.221 159 Y HN 0.538 nan 8.280 nan 0.000 0.460 160 M N 3.513 123.351 119.600 0.397 0.000 2.251 160 M HA 0.150 4.630 4.480 0.000 0.000 0.343 160 M C -0.677 175.770 176.300 0.246 0.000 1.245 160 M CA 0.360 55.814 55.300 0.258 0.000 1.061 160 M CB 0.150 32.867 32.600 0.195 0.000 1.723 160 M HN 0.554 nan 8.290 nan 0.000 0.449 161 I N 5.329 126.023 120.570 0.206 0.000 2.581 161 I HA 0.052 4.223 4.170 0.000 0.000 0.285 161 I C 1.217 177.494 176.117 0.267 0.000 1.129 161 I CA 0.991 62.419 61.300 0.214 0.000 1.397 161 I CB -0.022 38.104 38.000 0.210 0.000 1.399 161 I HN 1.088 nan 8.210 nan 0.000 0.537 162 G N 3.807 112.733 108.800 0.210 0.000 2.201 162 G HA2 -0.244 3.716 3.960 0.000 0.000 0.212 162 G HA3 -0.244 3.716 3.960 0.000 0.000 0.212 162 G C 0.300 175.277 174.900 0.128 0.000 0.994 162 G CA 0.055 45.285 45.100 0.216 0.000 0.644 162 G HN 0.715 nan 8.290 nan 0.000 0.508 163 S N 0.571 116.347 115.700 0.125 0.000 2.600 163 S HA 0.545 5.015 4.470 0.000 0.000 0.265 163 S C -0.780 173.843 174.600 0.038 0.000 1.325 163 S CA -0.297 57.958 58.200 0.092 0.000 1.002 163 S CB 1.733 65.065 63.200 0.219 0.000 0.921 163 S HN -0.004 nan 8.310 nan 0.000 0.554 164 P HA -0.113 nan 4.420 nan 0.000 0.217 164 P C 1.553 178.810 177.300 -0.072 0.000 1.148 164 P CA 1.935 65.028 63.100 -0.011 0.000 0.828 164 P CB -0.281 31.430 31.700 0.018 0.000 0.783 165 A N -0.486 122.239 122.820 -0.158 0.000 1.940 165 A HA -0.194 4.126 4.320 0.000 0.000 0.219 165 A C 2.077 179.528 177.584 -0.223 0.000 1.176 165 A CA 2.448 54.254 52.037 -0.386 0.000 0.631 165 A CB -1.861 16.468 19.000 -1.117 0.000 0.814 165 A HN 0.365 nan 8.150 nan 0.000 0.446 166 T N -4.884 109.614 114.554 -0.093 0.000 3.122 166 T HA 0.437 4.787 4.350 0.000 0.000 0.250 166 T C 1.186 175.876 174.700 -0.016 0.000 1.067 166 T CA 0.988 63.074 62.100 -0.023 0.000 0.966 166 T CB 0.125 69.024 68.868 0.052 0.000 1.002 166 T HN 1.723 nan 8.240 nan 0.000 0.542 167 G N -0.246 108.534 108.800 -0.033 0.000 2.176 167 G HA2 -0.025 3.935 3.960 0.000 0.000 0.232 167 G HA3 -0.025 3.935 3.960 0.000 0.000 0.232 167 G C 0.420 175.308 174.900 -0.020 0.000 0.986 167 G CA -0.248 44.836 45.100 -0.026 0.000 0.643 167 G HN 1.020 nan 8.290 nan 0.000 0.522 168 G N -0.239 108.554 108.800 -0.012 0.000 2.671 168 G HA2 0.609 4.569 3.960 0.000 0.000 0.275 168 G HA3 0.609 4.569 3.960 0.000 0.000 0.275 168 G C -0.092 174.790 174.900 -0.030 0.000 1.368 168 G CA 0.460 45.550 45.100 -0.016 0.000 1.044 168 G HN 0.685 nan 8.290 nan 0.000 0.543 169 D N -1.867 118.503 120.400 -0.049 0.000 2.992 169 D HA 0.130 4.770 4.640 0.000 0.000 0.372 169 D C 0.206 176.412 176.300 -0.158 0.000 1.374 169 D CA -0.859 53.092 54.000 -0.081 0.000 0.769 169 D CB -0.529 40.234 40.800 -0.062 0.000 1.215 169 D HN 0.239 nan 8.370 nan 0.000 0.473 170 N N 0.958 119.549 118.700 -0.182 0.000 2.776 170 N HA -0.193 4.547 4.740 0.000 0.000 0.250 170 N C -0.525 174.912 175.510 -0.121 0.000 1.112 170 N CA 1.081 53.877 53.050 -0.422 0.000 0.733 170 N CB -1.063 36.680 38.487 -1.240 0.000 1.097 170 N HN 0.766 nan 8.380 nan 0.000 0.558 171 R N -1.791 118.762 120.500 0.088 0.000 2.808 171 R HA 0.655 4.995 4.340 0.000 0.000 0.272 171 R C -0.129 175.988 176.300 -0.305 0.000 0.995 171 R CA -1.042 55.111 56.100 0.089 0.000 0.917 171 R CB 0.833 31.128 30.300 -0.009 0.000 1.217 171 R HN -0.070 nan 8.270 nan 0.000 0.471 172 M N 2.187 121.442 119.600 -0.575 0.000 2.245 172 M HA 0.243 4.723 4.480 0.000 0.000 0.344 172 M C -0.835 175.254 176.300 -0.352 0.000 1.170 172 M CA 0.790 55.640 55.300 -0.751 0.000 1.135 172 M CB 0.733 33.005 32.600 -0.548 0.000 1.574 172 M HN 0.871 nan 8.290 nan 0.000 0.452 173 S N 3.731 119.249 115.700 -0.304 0.000 2.615 173 S HA 0.663 5.133 4.470 0.000 0.000 0.269 173 S C -2.636 171.881 174.600 -0.138 0.000 1.161 173 S CA -1.011 57.087 58.200 -0.170 0.000 0.817 173 S CB 1.037 64.160 63.200 -0.129 0.000 1.131 173 S HN 0.509 nan 8.310 nan 0.000 0.467 174 P HA -0.130 nan 4.420 nan 0.000 0.215 174 P C 1.468 178.733 177.300 -0.058 0.000 1.157 174 P CA 1.783 64.844 63.100 -0.066 0.000 0.874 174 P CB 0.050 31.721 31.700 -0.048 0.000 0.790 175 E N -0.243 119.923 120.200 -0.056 0.000 2.058 175 E HA -0.158 4.192 4.350 0.000 0.000 0.194 175 E C 1.826 178.402 176.600 -0.040 0.000 0.997 175 E CA 1.391 57.767 56.400 -0.040 0.000 0.801 175 E CB -1.229 28.450 29.700 -0.036 0.000 0.746 175 E HN -0.068 nan 8.360 nan 0.000 0.450 176 V N 0.876 120.743 119.914 -0.077 0.000 2.343 176 V HA -0.244 3.877 4.120 0.000 0.000 0.247 176 V C 2.482 178.543 176.094 -0.056 0.000 1.051 176 V CA 2.228 64.480 62.300 -0.080 0.000 1.036 176 V CB -0.648 31.046 31.823 -0.215 0.000 0.654 176 V HN 0.416 nan 8.190 nan 0.000 0.451 177 E N -0.124 120.024 120.200 -0.085 0.000 2.077 177 E HA -0.331 4.019 4.350 0.000 0.000 0.193 177 E C 2.246 178.849 176.600 0.005 0.000 0.989 177 E CA 1.667 58.043 56.400 -0.041 0.000 0.800 177 E CB -0.090 29.578 29.700 -0.053 0.000 0.746 177 E HN 0.583 nan 8.360 nan 0.000 0.452 178 Q N 0.708 120.506 119.800 -0.004 0.000 2.061 178 Q HA -0.229 4.111 4.340 0.000 0.000 0.204 178 Q C 2.035 178.055 176.000 0.033 0.000 0.984 178 Q CA 2.189 57.999 55.803 0.011 0.000 0.846 178 Q CB -0.100 28.639 28.738 0.000 0.000 0.902 178 Q HN 0.380 nan 8.270 nan 0.000 0.421 179 Q N -0.567 119.258 119.800 0.042 0.000 2.124 179 Q HA -0.123 4.217 4.340 0.000 0.000 0.202 179 Q C 2.174 178.249 176.000 0.124 0.000 0.977 179 Q CA 1.362 57.209 55.803 0.074 0.000 0.850 179 Q CB -0.104 28.681 28.738 0.078 0.000 0.901 179 Q HN 0.399 nan 8.270 nan 0.000 0.429 180 L N 0.119 121.424 121.223 0.137 0.000 2.017 180 L HA -0.209 4.131 4.340 0.000 0.000 0.208 180 L C 2.202 179.186 176.870 0.190 0.000 1.073 180 L CA 0.602 55.576 54.840 0.224 0.000 0.745 180 L CB -0.407 41.767 42.059 0.191 0.000 0.894 180 L HN 0.269 nan 8.230 nan 0.000 0.432 181 I N 0.218 120.850 120.570 0.103 0.000 2.127 181 I HA -0.298 3.872 4.170 0.000 0.000 0.241 181 I C 2.476 178.608 176.117 0.026 0.000 1.075 181 I CA 1.634 62.968 61.300 0.056 0.000 1.334 181 I CB -1.206 36.813 38.000 0.033 0.000 1.040 181 I HN 0.340 nan 8.210 nan 0.000 0.405 182 E N 0.619 120.839 120.200 0.034 0.000 2.160 182 E HA -0.157 4.193 4.350 0.000 0.000 0.195 182 E C 1.998 178.598 176.600 -0.001 0.000 0.991 182 E CA 1.322 57.732 56.400 0.017 0.000 0.810 182 E CB -0.164 29.553 29.700 0.029 0.000 0.742 182 E HN 0.508 nan 8.360 nan 0.000 0.466 183 A N -0.059 122.773 122.820 0.020 0.000 2.251 183 A HA 0.308 4.628 4.320 0.000 0.000 0.209 183 A C 1.549 178.922 177.584 -0.351 0.000 1.187 183 A CA 0.695 52.715 52.037 -0.028 0.000 0.823 183 A CB -0.077 19.044 19.000 0.201 0.000 0.846 183 A HN 0.311 nan 8.150 nan 0.000 0.486 184 G N -2.417 106.198 108.800 -0.308 0.000 2.131 184 G HA2 -0.238 3.723 3.960 0.000 0.000 0.223 184 G HA3 -0.238 3.723 3.960 0.000 0.000 0.223 184 G C -0.100 174.494 174.900 -0.511 0.000 0.990 184 G CA 0.386 45.240 45.100 -0.410 0.000 0.671 184 G HN 0.438 nan 8.290 nan 0.000 0.521 185 Y N 0.323 120.669 120.300 0.076 0.000 2.833 185 Y HA 0.837 5.388 4.550 0.000 0.000 0.323 185 Y C 0.871 176.809 175.900 0.063 0.000 1.220 185 Y CA -0.576 57.578 58.100 0.090 0.000 1.174 185 Y CB 0.997 39.532 38.460 0.126 0.000 1.404 185 Y HN 0.604 nan 8.280 nan 0.000 0.607 186 S N -1.119 114.739 115.700 0.264 0.000 2.732 186 S HA 0.427 4.898 4.470 0.000 0.000 0.293 186 S C 0.560 175.233 174.600 0.122 0.000 1.159 186 S CA -0.970 57.316 58.200 0.143 0.000 0.847 186 S CB 1.947 65.208 63.200 0.103 0.000 1.169 186 S HN 0.662 nan 8.310 nan 0.000 0.501 187 R N 0.204 120.748 120.500 0.074 0.000 2.154 187 R HA -0.154 4.186 4.340 0.000 0.000 0.248 187 R C 0.636 176.982 176.300 0.077 0.000 1.155 187 R CA 2.174 58.306 56.100 0.053 0.000 0.979 187 R CB -0.664 29.647 30.300 0.018 0.000 0.869 187 R HN 0.699 nan 8.270 nan 0.000 0.452 188 D N 0.075 120.513 120.400 0.064 0.000 2.264 188 D HA -0.113 4.527 4.640 0.000 0.000 0.208 188 D C 1.021 177.325 176.300 0.006 0.000 0.966 188 D CA 1.035 55.061 54.000 0.044 0.000 0.864 188 D CB 0.046 40.870 40.800 0.041 0.000 0.933 188 D HN 0.284 nan 8.370 nan 0.000 0.499 189 E N -0.487 119.708 120.200 -0.008 0.000 2.479 189 E HA 0.072 4.422 4.350 0.000 0.000 0.193 189 E C 0.110 176.585 176.600 -0.208 0.000 1.049 189 E CA -0.423 55.859 56.400 -0.198 0.000 0.870 189 E CB -0.177 29.392 29.700 -0.219 0.000 0.944 189 E HN 0.123 nan 8.360 nan 0.000 0.492 190 F N 0.992 120.845 119.950 -0.163 0.000 2.629 190 F HA -0.051 4.477 4.527 0.000 0.000 0.377 190 F C 0.999 176.714 175.800 -0.142 0.000 1.101 190 F CA 0.509 58.435 58.000 -0.124 0.000 1.301 190 F CB 0.212 39.177 39.000 -0.057 0.000 1.062 190 F HN 0.071 nan 8.300 nan 0.000 0.583 191 L N 2.975 123.664 121.223 -0.890 0.000 3.803 191 L HA -0.355 3.986 4.340 0.000 0.000 0.407 191 L C 1.090 177.706 176.870 -0.423 0.000 0.735 191 L CA 0.893 55.324 54.840 -0.683 0.000 2.621 191 L CB -1.577 40.148 42.059 -0.557 0.000 1.075 191 L HN 0.677 nan 8.230 nan 0.000 0.644 192 L N -0.716 120.195 121.223 -0.520 0.000 2.445 192 L HA 0.425 4.765 4.340 0.000 0.000 0.207 192 L C 1.434 177.902 176.870 -0.670 0.000 1.053 192 L CA 0.714 55.133 54.840 -0.701 0.000 0.841 192 L CB 0.106 41.408 42.059 -1.261 0.000 1.074 192 L HN 0.262 nan 8.230 nan 0.000 0.479 193 A N 0.827 123.238 122.820 -0.682 0.000 2.401 193 A HA 0.463 4.783 4.320 0.000 0.000 0.259 193 A C 0.256 177.793 177.584 -0.077 0.000 1.103 193 A CA -0.021 51.743 52.037 -0.456 0.000 0.789 193 A CB -0.026 18.519 19.000 -0.758 0.000 1.035 193 A HN 0.329 nan 8.150 nan 0.000 0.491 194 T N -0.708 113.909 114.554 0.106 0.000 2.950 194 T HA 0.472 4.822 4.350 0.000 0.000 0.288 194 T C 0.641 175.524 174.700 0.304 0.000 1.035 194 T CA -0.020 62.227 62.100 0.245 0.000 1.028 194 T CB 1.436 70.499 68.868 0.326 0.000 1.109 194 T HN 0.626 nan 8.240 nan 0.000 0.514 195 D N 0.734 121.329 120.400 0.324 0.000 2.144 195 D HA -0.050 4.590 4.640 0.000 0.000 0.199 195 D C 0.997 177.472 176.300 0.292 0.000 0.984 195 D CA 1.362 55.541 54.000 0.298 0.000 0.834 195 D CB -0.828 40.136 40.800 0.272 0.000 0.955 195 D HN 0.781 nan 8.370 nan 0.000 0.465 196 T N -2.893 111.860 114.554 0.331 0.000 2.908 196 T HA 0.775 5.125 4.350 0.000 0.000 0.290 196 T C -0.594 174.297 174.700 0.319 0.000 1.034 196 T CA -0.730 61.538 62.100 0.280 0.000 1.010 196 T CB 2.334 71.367 68.868 0.275 0.000 1.068 196 T HN 0.299 nan 8.240 nan 0.000 0.481 197 A N 2.747 125.700 122.820 0.222 0.000 2.380 197 A HA 0.750 5.070 4.320 0.000 0.000 0.315 197 A C -0.125 177.549 177.584 0.150 0.000 1.101 197 A CA -1.114 51.032 52.037 0.182 0.000 0.771 197 A CB 1.481 20.556 19.000 0.125 0.000 1.287 197 A HN 1.075 nan 8.150 nan 0.000 0.436 198 M N 2.987 122.610 119.600 0.039 0.000 2.220 198 M HA 0.374 4.854 4.480 0.000 0.000 0.343 198 M C -1.375 174.929 176.300 0.008 0.000 1.470 198 M CA 0.023 55.352 55.300 0.049 0.000 1.161 198 M CB -0.198 32.336 32.600 -0.110 0.000 1.737 198 M HN 0.396 nan 8.290 nan 0.000 0.464 199 V N 6.790 126.552 119.914 -0.254 0.000 2.427 199 V HA 0.641 4.762 4.120 0.000 0.000 0.286 199 V C -0.206 175.807 176.094 -0.135 0.000 1.034 199 V CA -0.602 61.395 62.300 -0.504 0.000 0.893 199 V CB 1.369 32.289 31.823 -1.504 0.000 0.982 199 V HN 0.736 nan 8.190 nan 0.000 0.452 200 V N 3.101 122.963 119.914 -0.087 0.000 3.049 200 V HA 0.798 4.918 4.120 0.000 0.000 0.309 200 V C -2.913 172.993 176.094 -0.314 0.000 1.148 200 V CA -2.509 59.640 62.300 -0.252 0.000 0.990 200 V CB 2.574 34.355 31.823 -0.069 0.000 1.039 200 V HN 0.661 nan 8.190 nan 0.000 0.430 201 P HA 0.281 nan 4.420 nan 0.000 0.284 201 P C -0.056 177.164 177.300 -0.134 0.000 1.253 201 P CA -0.115 62.830 63.100 -0.259 0.000 0.800 201 P CB 1.795 33.323 31.700 -0.285 0.000 0.961 202 V N 3.990 123.880 119.914 -0.039 0.000 2.872 202 V HA -0.037 4.084 4.120 0.000 0.000 0.307 202 V C 1.068 177.142 176.094 -0.034 0.000 1.072 202 V CA 0.613 62.903 62.300 -0.016 0.000 1.148 202 V CB -0.908 30.932 31.823 0.030 0.000 0.954 202 V HN 0.754 nan 8.190 nan 0.000 0.490 203 N N 2.452 121.130 118.700 -0.035 0.000 2.714 203 N HA -0.140 4.600 4.740 0.000 0.000 0.250 203 N C -0.458 175.023 175.510 -0.047 0.000 1.117 203 N CA 1.031 54.063 53.050 -0.030 0.000 0.719 203 N CB -0.544 37.938 38.487 -0.008 0.000 1.081 203 N HN 0.618 nan 8.380 nan 0.000 0.557 204 K N 0.346 120.693 120.400 -0.088 0.000 2.318 204 K HA 0.384 4.704 4.320 0.000 0.000 0.249 204 K C -0.035 176.472 176.600 -0.154 0.000 0.942 204 K CA -0.381 55.840 56.287 -0.110 0.000 0.808 204 K CB 1.371 33.791 32.500 -0.133 0.000 1.189 204 K HN -0.144 nan 8.250 nan 0.000 0.428 205 T N 1.674 116.149 114.554 -0.132 0.000 2.738 205 T HA 0.191 4.541 4.350 0.000 0.000 0.293 205 T C 0.091 174.643 174.700 -0.247 0.000 0.913 205 T CA -0.336 61.682 62.100 -0.136 0.000 1.103 205 T CB 0.164 68.965 68.868 -0.112 0.000 0.880 205 T HN 0.106 nan 8.240 nan 0.000 0.526 206 V N 5.112 124.748 119.914 -0.464 0.000 2.394 206 V HA 0.365 4.485 4.120 0.000 0.000 0.282 206 V C 0.156 175.991 176.094 -0.432 0.000 1.031 206 V CA -0.753 61.188 62.300 -0.598 0.000 0.881 206 V CB 1.621 32.755 31.823 -1.149 0.000 0.982 206 V HN 0.615 nan 8.190 nan 0.000 0.451 207 V N 5.910 125.676 119.914 -0.247 0.000 2.398 207 V HA 0.440 4.560 4.120 0.000 0.000 0.286 207 V C -0.134 175.861 176.094 -0.165 0.000 1.026 207 V CA -0.502 61.718 62.300 -0.133 0.000 0.868 207 V CB 1.927 33.699 31.823 -0.085 0.000 0.982 207 V HN 0.625 nan 8.190 nan 0.000 0.443 208 V N 5.672 125.501 119.914 -0.141 0.000 2.398 208 V HA 0.409 4.529 4.120 0.000 0.000 0.286 208 V C -0.150 175.829 176.094 -0.191 0.000 1.026 208 V CA -0.672 61.491 62.300 -0.229 0.000 0.868 208 V CB 1.592 33.192 31.823 -0.372 0.000 0.982 208 V HN 0.922 nan 8.190 nan 0.000 0.443 209 Q N 3.515 123.196 119.800 -0.199 0.000 2.290 209 Q HA 0.647 4.988 4.340 0.000 0.000 0.259 209 Q C -1.110 174.778 176.000 -0.187 0.000 0.941 209 Q CA -0.561 55.153 55.803 -0.149 0.000 0.912 209 Q CB 2.363 31.034 28.738 -0.111 0.000 1.244 209 Q HN 0.576 nan 8.270 nan 0.000 0.441 210 V N 2.135 121.967 119.914 -0.138 0.000 2.448 210 V HA 0.584 4.704 4.120 0.000 0.000 0.295 210 V C -0.119 175.943 176.094 -0.053 0.000 1.025 210 V CA -0.476 61.752 62.300 -0.121 0.000 0.859 210 V CB 1.730 33.509 31.823 -0.072 0.000 0.988 210 V HN 0.819 nan 8.190 nan 0.000 0.431 211 T N 2.809 117.330 114.554 -0.055 0.000 2.841 211 T HA 0.781 5.131 4.350 0.000 0.000 0.296 211 T C -0.231 174.424 174.700 -0.074 0.000 1.166 211 T CA 0.009 62.076 62.100 -0.055 0.000 1.007 211 T CB 2.002 70.820 68.868 -0.083 0.000 1.253 211 T HN 0.973 nan 8.240 nan 0.000 0.511 212 G N -0.031 108.712 108.800 -0.094 0.000 2.420 212 G HA2 0.615 4.576 3.960 0.000 0.000 0.331 212 G HA3 0.615 4.576 3.960 0.000 0.000 0.331 212 G C 0.552 175.303 174.900 -0.248 0.000 1.168 212 G CA -0.051 44.964 45.100 -0.142 0.000 0.936 212 G HN 0.895 nan 8.290 nan 0.000 0.479 213 A N 0.632 123.201 122.820 -0.419 0.000 2.115 213 A HA 0.287 4.607 4.320 0.000 0.000 0.211 213 A C 1.460 178.905 177.584 -0.231 0.000 1.169 213 A CA 1.772 53.556 52.037 -0.421 0.000 0.787 213 A CB 0.164 18.654 19.000 -0.850 0.000 0.858 213 A HN 0.609 nan 8.150 nan 0.000 0.474 214 D N -1.759 118.521 120.400 -0.199 0.000 2.971 214 D HA 0.238 4.878 4.640 0.000 0.000 0.221 214 D C 0.541 176.753 176.300 -0.146 0.000 1.406 214 D CA 0.919 54.833 54.000 -0.145 0.000 1.328 214 D CB -0.318 40.391 40.800 -0.150 0.000 1.369 214 D HN 0.503 nan 8.370 nan 0.000 0.364 215 V N -1.193 118.602 119.914 -0.199 0.000 3.181 215 V HA 0.586 4.706 4.120 0.000 0.000 0.314 215 V C -0.042 175.860 176.094 -0.320 0.000 1.173 215 V CA -1.418 60.730 62.300 -0.253 0.000 1.052 215 V CB 1.695 33.342 31.823 -0.293 0.000 1.123 215 V HN 0.137 nan 8.190 nan 0.000 0.454 216 I N 2.621 123.021 120.570 -0.283 0.000 2.533 216 I HA 0.321 4.491 4.170 0.000 0.000 0.284 216 I C 0.375 176.254 176.117 -0.396 0.000 1.109 216 I CA 0.138 61.304 61.300 -0.223 0.000 1.412 216 I CB -0.197 37.735 38.000 -0.115 0.000 1.396 216 I HN 0.673 nan 8.210 nan 0.000 0.543 217 H N 3.677 122.727 119.070 -0.032 0.000 2.771 217 H HA 0.552 5.108 4.556 0.001 0.000 0.344 217 H C -0.761 174.703 175.328 0.227 0.000 1.260 217 H CA -0.822 55.252 56.048 0.044 0.000 1.276 217 H CB 2.205 31.852 29.762 -0.191 0.000 1.881 217 H HN 0.447 nan 8.280 nan 0.000 0.615 218 S N 0.059 116.089 115.700 0.551 0.000 2.614 218 S HA 0.222 4.693 4.470 0.000 0.000 0.275 218 S C -1.828 173.099 174.600 0.546 0.000 1.161 218 S CA -0.686 57.801 58.200 0.478 0.000 0.969 218 S CB 0.746 64.109 63.200 0.271 0.000 1.059 218 S HN 0.497 nan 8.310 nan 0.000 0.482 219 W N 3.925 125.319 121.300 0.157 0.000 2.433 219 W HA 0.650 5.310 4.660 -0.000 0.000 0.315 219 W C -0.136 176.311 176.519 -0.121 0.000 1.087 219 W CA 0.045 57.245 57.345 -0.242 0.000 1.205 219 W CB 1.579 30.738 29.460 -0.501 0.000 1.288 219 W HN 0.606 nan 8.180 nan 0.000 0.504 220 T N 4.254 118.484 114.554 -0.540 0.000 2.932 220 T HA 0.585 4.936 4.350 0.000 0.000 0.318 220 T C -2.082 172.188 174.700 -0.716 0.000 1.265 220 T CA -0.602 61.258 62.100 -0.400 0.000 1.036 220 T CB 1.042 69.810 68.868 -0.167 0.000 1.209 220 T HN 0.145 nan 8.240 nan 0.000 0.484 221 V N 6.615 126.202 119.914 -0.544 0.000 2.445 221 V HA 0.332 4.452 4.120 0.000 0.000 0.283 221 V C -1.929 173.909 176.094 -0.427 0.000 1.014 221 V CA -1.527 60.406 62.300 -0.612 0.000 0.852 221 V CB 1.615 32.864 31.823 -0.958 0.000 1.021 221 V HN 0.673 nan 8.190 nan 0.000 0.435 222 P HA -0.194 nan 4.420 nan 0.000 0.216 222 P C 1.568 178.784 177.300 -0.140 0.000 1.150 222 P CA 1.873 64.893 63.100 -0.134 0.000 0.843 222 P CB 0.360 32.028 31.700 -0.053 0.000 0.787 223 A N -1.869 120.787 122.820 -0.274 0.000 2.067 223 A HA -0.125 4.195 4.320 0.000 0.000 0.219 223 A C 1.455 178.906 177.584 -0.222 0.000 1.158 223 A CA 1.238 53.137 52.037 -0.230 0.000 0.661 223 A CB -1.312 17.572 19.000 -0.193 0.000 0.801 223 A HN 0.102 nan 8.150 nan 0.000 0.452 224 F N -1.004 118.725 119.950 -0.369 0.000 2.746 224 F HA 0.347 4.875 4.527 0.000 0.000 0.297 224 F C 1.820 177.440 175.800 -0.300 0.000 1.113 224 F CA -0.324 57.419 58.000 -0.428 0.000 1.367 224 F CB -0.803 37.798 39.000 -0.664 0.000 1.111 224 F HN 0.314 nan 8.300 nan 0.000 0.590 225 G N 1.473 110.228 108.800 -0.076 0.000 2.225 225 G HA2 -0.090 3.870 3.960 0.000 0.000 0.264 225 G HA3 -0.090 3.870 3.960 0.000 0.000 0.264 225 G C -0.162 174.703 174.900 -0.057 0.000 1.060 225 G CA 0.250 45.305 45.100 -0.075 0.000 0.833 225 G HN 0.613 nan 8.290 nan 0.000 0.498 226 V N -3.526 116.369 119.914 -0.031 0.000 2.823 226 V HA 0.995 5.115 4.120 0.000 0.000 0.312 226 V C -0.354 175.767 176.094 0.045 0.000 1.072 226 V CA -0.948 61.371 62.300 0.031 0.000 0.937 226 V CB 2.266 34.171 31.823 0.138 0.000 1.013 226 V HN 0.737 nan 8.190 nan 0.000 0.430 227 K N 2.600 123.054 120.400 0.090 0.000 2.570 227 K HA 0.628 4.948 4.320 0.000 0.000 0.256 227 K C -1.819 174.862 176.600 0.135 0.000 0.939 227 K CA -0.461 55.889 56.287 0.105 0.000 0.833 227 K CB 2.280 34.818 32.500 0.062 0.000 1.318 227 K HN 0.951 nan 8.250 nan 0.000 0.433 228 Q N 2.799 122.708 119.800 0.182 0.000 2.281 228 Q HA 0.292 4.632 4.340 0.000 0.000 0.263 228 Q C -1.738 174.368 176.000 0.177 0.000 0.989 228 Q CA -0.500 55.395 55.803 0.153 0.000 0.852 228 Q CB 1.661 30.481 28.738 0.137 0.000 1.337 228 Q HN 0.608 nan 8.270 nan 0.000 0.418 229 D N 2.004 122.485 120.400 0.135 0.000 2.423 229 D HA 0.364 5.004 4.640 0.000 0.000 0.238 229 D C -0.553 175.834 176.300 0.145 0.000 1.142 229 D CA 0.456 54.542 54.000 0.144 0.000 0.884 229 D CB 0.991 41.844 40.800 0.087 0.000 1.199 229 D HN 0.561 nan 8.370 nan 0.000 0.438 230 A N 2.348 125.281 122.820 0.189 0.000 2.690 230 A HA 0.425 4.746 4.320 0.000 0.000 0.342 230 A C -0.416 177.208 177.584 0.067 0.000 1.410 230 A CA -0.666 51.469 52.037 0.163 0.000 0.958 230 A CB 0.110 19.298 19.000 0.313 0.000 1.153 230 A HN 0.301 nan 8.150 nan 0.000 0.497 231 V N 3.835 123.762 119.914 0.022 0.000 2.407 231 V HA 0.253 4.373 4.120 0.000 0.000 0.278 231 V C -2.258 173.811 176.094 -0.041 0.000 1.037 231 V CA -1.824 60.467 62.300 -0.015 0.000 0.900 231 V CB 1.275 33.091 31.823 -0.011 0.000 0.983 231 V HN 0.621 nan 8.190 nan 0.000 0.459 232 P HA 0.160 nan 4.420 nan 0.000 0.261 232 P C 0.999 178.266 177.300 -0.055 0.000 1.183 232 P CA 1.493 64.549 63.100 -0.074 0.000 0.761 232 P CB 0.475 32.126 31.700 -0.081 0.000 0.785 233 G N 2.428 111.195 108.800 -0.054 0.000 2.195 233 G HA2 -0.253 3.707 3.960 0.000 0.000 0.246 233 G HA3 -0.253 3.707 3.960 0.000 0.000 0.246 233 G C 0.179 175.058 174.900 -0.034 0.000 0.984 233 G CA -0.336 44.739 45.100 -0.041 0.000 0.633 233 G HN 0.569 nan 8.290 nan 0.000 0.525 234 R N -0.795 119.684 120.500 -0.035 0.000 2.621 234 R HA 0.690 5.031 4.340 0.000 0.000 0.292 234 R C -1.248 175.033 176.300 -0.031 0.000 0.969 234 R CA -0.919 55.164 56.100 -0.028 0.000 0.887 234 R CB 1.838 32.126 30.300 -0.020 0.000 1.180 234 R HN 0.118 nan 8.270 nan 0.000 0.450 235 L N 2.608 123.813 121.223 -0.030 0.000 2.294 235 L HA 0.629 4.970 4.340 0.000 0.000 0.283 235 L C -0.881 175.972 176.870 -0.028 0.000 1.015 235 L CA -0.144 54.675 54.840 -0.036 0.000 0.831 235 L CB 1.342 43.377 42.059 -0.040 0.000 1.217 235 L HN 0.806 nan 8.230 nan 0.000 0.420 236 A N 4.654 127.460 122.820 -0.024 0.000 2.330 236 A HA 0.862 5.182 4.320 0.000 0.000 0.329 236 A C -0.829 176.743 177.584 -0.019 0.000 1.135 236 A CA -0.560 51.470 52.037 -0.012 0.000 0.817 236 A CB 1.136 20.140 19.000 0.007 0.000 1.269 236 A HN 0.696 nan 8.150 nan 0.000 0.469 237 Q N -0.526 119.273 119.800 -0.003 0.000 2.387 237 Q HA 0.649 4.989 4.340 0.000 0.000 0.273 237 Q C -1.355 174.675 176.000 0.049 0.000 1.089 237 Q CA -0.778 55.026 55.803 0.002 0.000 0.824 237 Q CB 2.479 31.217 28.738 -0.000 0.000 1.367 237 Q HN 0.718 nan 8.270 nan 0.000 0.443 238 L N -1.963 119.300 121.223 0.067 0.000 2.341 238 L HA 0.795 5.135 4.340 0.000 0.000 0.254 238 L C -1.446 175.546 176.870 0.204 0.000 1.040 238 L CA -0.783 54.141 54.840 0.140 0.000 0.837 238 L CB 1.508 43.649 42.059 0.138 0.000 1.425 238 L HN 0.758 nan 8.230 nan 0.000 0.414 239 W N 1.216 122.536 121.300 0.033 0.000 3.031 239 W HA 0.828 5.488 4.660 0.000 0.000 0.337 239 W C -2.299 174.267 176.519 0.078 0.000 1.187 239 W CA -1.342 55.976 57.345 -0.044 0.000 1.166 239 W CB 1.205 30.605 29.460 -0.099 0.000 1.437 239 W HN 0.772 nan 8.180 nan 0.000 0.551 240 F N 0.365 120.221 119.950 -0.157 0.000 2.668 240 F HA 0.743 5.270 4.527 0.000 0.000 0.309 240 F C -1.480 174.195 175.800 -0.209 0.000 1.117 240 F CA -1.654 56.040 58.000 -0.510 0.000 0.951 240 F CB 1.780 40.453 39.000 -0.544 0.000 1.323 240 F HN 0.530 nan 8.300 nan 0.000 0.451 241 R N 2.416 122.867 120.500 -0.083 0.000 2.435 241 R HA 0.796 5.136 4.340 0.000 0.000 0.308 241 R C -1.256 174.987 176.300 -0.095 0.000 0.975 241 R CA -0.728 55.341 56.100 -0.052 0.000 0.867 241 R CB 1.551 31.919 30.300 0.114 0.000 1.171 241 R HN 1.122 nan 8.270 nan 0.000 0.470 242 A N 3.403 126.137 122.820 -0.143 0.000 2.363 242 A HA 0.208 4.529 4.320 0.000 0.000 0.270 242 A C 0.122 177.654 177.584 -0.086 0.000 1.121 242 A CA -0.327 51.571 52.037 -0.231 0.000 0.800 242 A CB 0.537 19.343 19.000 -0.323 0.000 1.052 242 A HN 0.976 nan 8.150 nan 0.000 0.493 243 E N 0.545 120.716 120.200 -0.049 0.000 2.498 243 E HA 0.088 4.438 4.350 0.000 0.000 0.203 243 E C 0.064 176.692 176.600 0.048 0.000 1.013 243 E CA 0.116 56.519 56.400 0.004 0.000 0.927 243 E CB 0.305 30.008 29.700 0.005 0.000 1.012 243 E HN 0.761 nan 8.360 nan 0.000 0.482 244 R N 0.021 120.576 120.500 0.092 0.000 2.710 244 R HA 0.427 4.767 4.340 0.000 0.000 0.270 244 R C -0.982 175.459 176.300 0.235 0.000 1.021 244 R CA -0.866 55.322 56.100 0.147 0.000 0.889 244 R CB 1.155 31.550 30.300 0.158 0.000 1.243 244 R HN -0.177 nan 8.270 nan 0.000 0.464 245 E N 0.057 120.363 120.200 0.177 0.000 2.373 245 E HA 0.535 4.885 4.350 0.000 0.000 0.263 245 E C 0.126 176.813 176.600 0.145 0.000 1.073 245 E CA 0.308 56.812 56.400 0.173 0.000 0.894 245 E CB 1.368 31.120 29.700 0.088 0.000 1.008 245 E HN 0.798 nan 8.360 nan 0.000 0.420 246 G N 0.916 109.753 108.800 0.061 0.000 2.339 246 G HA2 0.097 4.057 3.960 0.000 0.000 0.275 246 G HA3 0.097 4.057 3.960 0.000 0.000 0.275 246 G C -1.485 173.122 174.900 -0.489 0.000 1.323 246 G CA -1.047 43.898 45.100 -0.259 0.000 0.927 246 G HN 0.392 nan 8.290 nan 0.000 0.486 247 I N 0.322 120.407 120.570 -0.808 0.000 2.404 247 I HA 0.664 4.834 4.170 0.000 0.000 0.293 247 I C -1.029 174.325 176.117 -1.272 0.000 0.992 247 I CA -0.626 60.213 61.300 -0.768 0.000 1.149 247 I CB 1.592 39.304 38.000 -0.481 0.000 1.315 247 I HN 0.314 nan 8.210 nan 0.000 0.446 248 F N 5.452 125.033 119.950 -0.614 0.000 2.561 248 F HA 0.541 5.068 4.527 0.000 0.000 0.313 248 F C -0.688 174.685 175.800 -0.712 0.000 1.126 248 F CA -0.591 57.014 58.000 -0.658 0.000 0.918 248 F CB 1.433 40.000 39.000 -0.722 0.000 1.199 248 F HN 0.094 nan 8.300 nan 0.000 0.444 249 F N 1.094 120.940 119.950 -0.172 0.000 2.480 249 F HA 0.818 5.345 4.527 0.000 0.000 0.329 249 F C 0.556 176.180 175.800 -0.293 0.000 1.091 249 F CA -1.215 56.655 58.000 -0.216 0.000 0.972 249 F CB 1.972 40.864 39.000 -0.181 0.000 1.150 249 F HN 0.549 nan 8.300 nan 0.000 0.467 250 G N 1.039 109.756 108.800 -0.138 0.000 2.730 250 G HA2 0.704 4.665 3.960 0.000 0.000 0.289 250 G HA3 0.704 4.665 3.960 0.000 0.000 0.289 250 G C -1.800 173.000 174.900 -0.167 0.000 1.341 250 G CA -0.745 44.207 45.100 -0.246 0.000 0.932 250 G HN 0.482 nan 8.290 nan 0.000 0.481 251 Q N -0.968 118.749 119.800 -0.139 0.000 2.372 251 Q HA 0.348 4.688 4.340 0.000 0.000 0.273 251 Q C -0.806 175.214 176.000 0.033 0.000 1.078 251 Q CA -0.751 55.020 55.803 -0.054 0.000 0.806 251 Q CB 2.850 31.526 28.738 -0.103 0.000 1.332 251 Q HN 0.670 nan 8.270 nan 0.000 0.435 252 C N 1.525 120.940 119.300 0.192 0.000 2.523 252 C HA 0.045 4.505 4.460 0.000 0.000 0.406 252 C C 0.819 175.965 174.990 0.260 0.000 1.449 252 C CA 0.507 59.752 59.018 0.378 0.000 1.588 252 C CB -0.754 27.259 27.740 0.455 0.000 2.514 252 C HN 0.803 nan 8.230 nan 0.000 0.606 253 S N 3.072 118.963 115.700 0.318 0.000 2.651 253 S HA 0.230 4.701 4.470 0.000 0.000 0.246 253 S C -0.417 174.340 174.600 0.261 0.000 1.039 253 S CA -0.090 58.265 58.200 0.258 0.000 1.013 253 S CB -0.130 63.155 63.200 0.142 0.000 0.861 253 S HN 0.871 nan 8.310 nan 0.000 0.485 254 E N 1.683 122.059 120.200 0.293 0.000 2.263 254 E HA 0.428 4.778 4.350 0.000 0.000 0.268 254 E C -0.943 175.539 176.600 -0.198 0.000 0.884 254 E CA -0.772 55.667 56.400 0.065 0.000 0.766 254 E CB 0.939 30.659 29.700 0.032 0.000 1.196 254 E HN 0.114 nan 8.360 nan 0.000 0.416 255 L N 5.338 126.246 121.223 -0.526 0.000 2.601 255 L HA 0.111 4.451 4.340 0.000 0.000 0.277 255 L C 0.263 176.883 176.870 -0.416 0.000 1.219 255 L CA 0.667 54.945 54.840 -0.937 0.000 0.915 255 L CB 0.028 41.771 42.059 -0.527 0.000 1.160 255 L HN 0.827 nan 8.230 nan 0.000 0.494 256 C N 2.795 121.942 119.300 -0.254 0.000 3.486 256 C HA 0.871 5.331 4.460 0.000 0.000 0.264 256 C C 0.717 175.882 174.990 0.292 0.000 1.756 256 C CA -0.129 58.852 59.018 -0.063 0.000 1.764 256 C CB -1.104 26.537 27.740 -0.166 0.000 3.238 256 C HN 1.449 nan 8.230 nan 0.000 0.524 257 G N 1.339 110.279 108.800 0.234 0.000 2.342 257 G HA2 -0.070 3.890 3.960 0.000 0.000 0.220 257 G HA3 -0.070 3.890 3.960 0.000 0.000 0.220 257 G C 0.202 175.147 174.900 0.076 0.000 1.243 257 G CA -0.091 45.194 45.100 0.309 0.000 1.083 257 G HN 0.600 nan 8.290 nan 0.000 0.500 258 I N 0.277 120.742 120.570 -0.175 0.000 2.361 258 I HA 0.021 4.191 4.170 0.000 0.000 0.251 258 I C 1.750 177.582 176.117 -0.475 0.000 1.133 258 I CA 2.194 63.283 61.300 -0.352 0.000 1.413 258 I CB 0.032 37.822 38.000 -0.350 0.000 1.073 258 I HN 0.315 nan 8.210 nan 0.000 0.424 259 S N -0.919 114.166 115.700 -1.024 0.000 2.624 259 S HA 0.066 4.537 4.470 0.000 0.000 0.246 259 S C 0.971 175.425 174.600 -0.244 0.000 1.072 259 S CA -0.368 57.501 58.200 -0.553 0.000 1.045 259 S CB -0.224 62.663 63.200 -0.521 0.000 0.851 259 S HN 0.535 nan 8.310 nan 0.000 0.480 260 H N 2.745 121.693 119.070 -0.202 0.000 2.353 260 H HA -0.075 4.482 4.556 0.001 0.000 0.298 260 H C 1.867 177.137 175.328 -0.096 0.000 1.103 260 H CA 2.010 58.068 56.048 0.018 0.000 1.293 260 H CB -0.215 29.550 29.762 0.004 0.000 1.372 260 H HN 0.423 nan 8.280 nan 0.000 0.501 261 A N -0.770 121.746 122.820 -0.506 0.000 2.239 261 A HA -0.017 4.303 4.320 0.000 0.000 0.209 261 A C 0.250 177.432 177.584 -0.670 0.000 1.171 261 A CA 0.639 52.223 52.037 -0.755 0.000 0.768 261 A CB -0.387 18.023 19.000 -0.985 0.000 0.790 261 A HN 0.531 nan 8.150 nan 0.000 0.478 262 Y N -0.756 119.496 120.300 -0.080 0.000 2.666 262 Y HA 0.398 4.948 4.550 0.000 0.000 0.264 262 Y C 0.193 176.147 175.900 0.089 0.000 1.054 262 Y CA -0.899 57.179 58.100 -0.036 0.000 1.121 262 Y CB -0.249 38.188 38.460 -0.038 0.000 1.190 262 Y HN 0.377 nan 8.280 nan 0.000 0.587 263 M N -0.061 119.675 119.600 0.228 0.000 2.400 263 M HA 0.545 5.025 4.480 0.000 0.000 0.241 263 M C -3.437 173.107 176.300 0.406 0.000 1.158 263 M CA -1.506 53.974 55.300 0.300 0.000 0.613 263 M CB 1.685 34.420 32.600 0.225 0.000 1.615 263 M HN -0.235 nan 8.290 nan 0.000 0.371 264 P HA 0.594 nan 4.420 nan 0.000 0.293 264 P C -0.802 176.653 177.300 0.259 0.000 1.304 264 P CA -0.309 62.917 63.100 0.209 0.000 0.767 264 P CB 1.544 33.262 31.700 0.029 0.000 1.247 265 I N -0.581 120.022 120.570 0.056 0.000 2.447 265 I HA 0.300 4.470 4.170 0.000 0.000 0.287 265 I C -0.247 175.914 176.117 0.074 0.000 1.023 265 I CA -0.122 61.152 61.300 -0.044 0.000 1.083 265 I CB 1.965 39.628 38.000 -0.562 0.000 1.245 265 I HN 0.094 nan 8.210 nan 0.000 0.434 266 T N 5.541 120.195 114.554 0.167 0.000 2.786 266 T HA 0.545 4.895 4.350 0.000 0.000 0.283 266 T C -0.404 174.340 174.700 0.073 0.000 0.992 266 T CA -0.504 61.683 62.100 0.145 0.000 0.954 266 T CB 1.590 70.611 68.868 0.255 0.000 0.934 266 T HN 0.144 nan 8.240 nan 0.000 0.440 267 V N 4.352 124.269 119.914 0.004 0.000 2.417 267 V HA 0.447 4.567 4.120 0.000 0.000 0.291 267 V C -0.032 176.137 176.094 0.125 0.000 1.024 267 V CA -0.916 61.457 62.300 0.121 0.000 0.861 267 V CB 1.652 33.618 31.823 0.239 0.000 0.985 267 V HN 0.717 nan 8.190 nan 0.000 0.436 268 K N 3.568 124.024 120.400 0.094 0.000 2.265 268 K HA 0.643 4.963 4.320 0.000 0.000 0.267 268 K C -1.072 175.604 176.600 0.126 0.000 0.994 268 K CA -0.539 55.786 56.287 0.063 0.000 0.860 268 K CB 2.073 34.551 32.500 -0.036 0.000 1.099 268 K HN 0.474 nan 8.250 nan 0.000 0.448 269 V N 4.518 124.578 119.914 0.243 0.000 2.394 269 V HA 0.355 4.475 4.120 0.000 0.000 0.282 269 V C 0.117 176.284 176.094 0.122 0.000 1.031 269 V CA -0.699 61.728 62.300 0.210 0.000 0.881 269 V CB 1.095 33.120 31.823 0.336 0.000 0.982 269 V HN 0.594 nan 8.190 nan 0.000 0.451 270 V N 1.751 121.706 119.914 0.068 0.000 3.167 270 V HA 0.818 4.938 4.120 0.000 0.000 0.310 270 V C 0.156 176.294 176.094 0.073 0.000 1.207 270 V CA -0.721 61.620 62.300 0.067 0.000 1.059 270 V CB 1.874 33.737 31.823 0.068 0.000 1.079 270 V HN 0.862 nan 8.190 nan 0.000 0.446 271 S N -0.535 115.213 115.700 0.081 0.000 2.576 271 S HA 0.160 4.630 4.470 0.000 0.000 0.272 271 S C 0.817 175.489 174.600 0.121 0.000 1.352 271 S CA 0.628 58.877 58.200 0.082 0.000 1.021 271 S CB 0.284 63.528 63.200 0.073 0.000 0.887 271 S HN 0.868 nan 8.310 nan 0.000 0.542 272 E N 1.623 121.889 120.200 0.110 0.000 2.130 272 E HA -0.215 4.135 4.350 0.000 0.000 0.196 272 E C 2.566 179.280 176.600 0.190 0.000 0.998 272 E CA 1.753 58.248 56.400 0.159 0.000 0.806 272 E CB -0.497 29.270 29.700 0.110 0.000 0.738 272 E HN 0.944 nan 8.360 nan 0.000 0.459 273 E N 0.849 121.127 120.200 0.131 0.000 2.046 273 E HA 0.001 4.351 4.350 0.000 0.000 0.190 273 E C 1.994 178.669 176.600 0.125 0.000 0.982 273 E CA 1.062 57.528 56.400 0.110 0.000 0.800 273 E CB -0.705 29.042 29.700 0.078 0.000 0.756 273 E HN 0.324 nan 8.360 nan 0.000 0.449 274 A N -0.515 122.385 122.820 0.134 0.000 1.972 274 A HA -0.031 4.289 4.320 0.000 0.000 0.219 274 A C 2.271 179.987 177.584 0.221 0.000 1.169 274 A CA 1.736 53.861 52.037 0.147 0.000 0.635 274 A CB -0.669 18.401 19.000 0.117 0.000 0.810 274 A HN 0.667 nan 8.150 nan 0.000 0.446 275 Y N 0.692 121.059 120.300 0.113 0.000 2.114 275 Y HA -0.068 4.482 4.550 0.000 0.000 0.284 275 Y C 2.644 178.683 175.900 0.232 0.000 1.143 275 Y CA 1.179 59.373 58.100 0.158 0.000 1.135 275 Y CB -0.814 37.712 38.460 0.110 0.000 0.980 275 Y HN 0.292 nan 8.280 nan 0.000 0.499 276 A N 0.800 123.640 122.820 0.033 0.000 1.908 276 A HA -0.178 4.143 4.320 0.000 0.000 0.218 276 A C 2.472 180.047 177.584 -0.015 0.000 1.181 276 A CA 2.299 54.296 52.037 -0.066 0.000 0.627 276 A CB -1.599 17.414 19.000 0.021 0.000 0.818 276 A HN 0.655 nan 8.150 nan 0.000 0.445 277 A N -1.559 121.301 122.820 0.066 0.000 1.908 277 A HA -0.193 4.127 4.320 0.000 0.000 0.218 277 A C 2.007 179.653 177.584 0.103 0.000 1.181 277 A CA 1.672 53.755 52.037 0.077 0.000 0.627 277 A CB -0.953 18.104 19.000 0.095 0.000 0.818 277 A HN 0.905 nan 8.150 nan 0.000 0.445 278 W N 0.707 121.982 121.300 -0.041 0.000 2.358 278 W HA -0.142 4.518 4.660 0.000 0.000 0.303 278 W C 1.744 178.259 176.519 -0.006 0.000 1.208 278 W CA 1.861 59.201 57.345 -0.008 0.000 1.274 278 W CB -0.313 29.152 29.460 0.008 0.000 1.138 278 W HN 0.258 nan 8.180 nan 0.000 0.515 279 L N 0.430 121.587 121.223 -0.109 0.000 2.012 279 L HA -0.242 4.098 4.340 0.000 0.000 0.210 279 L C 2.512 179.265 176.870 -0.195 0.000 1.073 279 L CA 2.021 56.664 54.840 -0.328 0.000 0.748 279 L CB -1.174 40.687 42.059 -0.331 0.000 0.891 279 L HN -0.002 nan 8.230 nan 0.000 0.431 280 E N 0.451 120.592 120.200 -0.098 0.000 2.110 280 E HA -0.246 4.104 4.350 0.000 0.000 0.193 280 E C 2.158 178.726 176.600 -0.053 0.000 0.988 280 E CA 1.372 57.761 56.400 -0.018 0.000 0.804 280 E CB -0.114 29.600 29.700 0.024 0.000 0.745 280 E HN 0.385 nan 8.360 nan 0.000 0.458 281 Q N -1.090 118.639 119.800 -0.117 0.000 2.248 281 Q HA -0.198 4.142 4.340 0.000 0.000 0.208 281 Q C 1.490 177.287 176.000 -0.339 0.000 0.984 281 Q CA 1.728 57.400 55.803 -0.218 0.000 0.875 281 Q CB -0.202 28.388 28.738 -0.246 0.000 0.910 281 Q HN 0.521 nan 8.270 nan 0.000 0.433 282 H N -1.893 116.969 119.070 -0.346 0.000 2.551 282 H HA 0.083 4.639 4.556 0.000 0.000 0.266 282 H C -0.000 175.243 175.328 -0.141 0.000 0.964 282 H CA 0.098 55.957 56.048 -0.314 0.000 1.180 282 H CB 0.174 29.640 29.762 -0.495 0.000 1.408 282 H HN 0.223 nan 8.280 nan 0.000 0.563 283 H N 0.538 119.535 119.070 -0.122 0.000 2.899 283 H HA 0.124 4.680 4.556 0.000 0.000 0.303 283 H C -0.181 175.048 175.328 -0.166 0.000 1.042 283 H CA -0.055 55.948 56.048 -0.075 0.000 1.479 283 H CB 0.214 29.991 29.762 0.024 0.000 1.493 283 H HN 0.613 nan 8.280 nan 0.000 0.534 284 H N 4.941 123.882 119.070 -0.214 0.000 2.652 284 H HA 0.243 4.799 4.556 0.000 0.000 0.298 284 H C -0.614 174.533 175.328 -0.302 0.000 1.076 284 H CA -0.615 55.275 56.048 -0.263 0.000 1.360 284 H CB -0.076 29.624 29.762 -0.104 0.000 1.421 284 H HN 0.833 nan 8.280 nan 0.000 0.464 285 H N 0.000 118.886 119.070 -0.307 0.000 2.539 285 H HA 0.000 4.556 4.556 0.000 0.000 0.296 285 H CA 0.000 55.889 56.048 -0.266 0.000 1.023 285 H CB 0.000 29.649 29.762 -0.189 0.000 1.292 285 H HN 0.000 nan 8.280 nan 0.000 0.496