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 3a7g_1_A DATA FIRST_RESID 9 DATA SEQUENCE GLPGMQNLKA DPEELFTKLE KIGKGSFGEV FKGIDNRTQK VVAIKIIDLE DATA SEQUENCE EAEDEIEDIQ QEITVLSQCD SPYVTKYYGS YLKDTKLWII MEYLGGGSAL DATA SEQUENCE DLLEPGPLDE TQIATILREI LKGLDYLHSE KKIHRDIKAA NVLLSEHGEV DATA SEQUENCE KLADFGVAGQ LTDTQIKRNX FVGTPFWMAP EVIKQSAYDS KADIWSLGIT DATA SEQUENCE AIELARGEPP HSELHPMKVL FLIPKNNPPT LEGNYSKPLK EFVEACLNKE DATA SEQUENCE PSFRPTAKEL LKHKFILRNA KKTSYLTELI DRYKRWKAEQ 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 9 G C 0.000 174.894 174.900 -0.010 0.000 0.946 9 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 10 L N 3.091 124.312 121.223 -0.003 0.000 2.342 10 L HA 0.596 4.934 4.340 -0.003 0.000 0.276 10 L C -2.075 174.806 176.870 0.018 0.000 0.997 10 L CA -2.590 52.246 54.840 -0.007 0.000 0.838 10 L CB 1.497 43.562 42.059 0.009 0.000 1.224 10 L HN -0.095 nan 8.230 nan 0.000 0.416 11 P HA 0.216 nan 4.420 nan 0.000 0.269 11 P C 0.673 178.090 177.300 0.195 0.000 1.209 11 P CA 0.707 63.847 63.100 0.067 0.000 0.776 11 P CB 0.952 32.678 31.700 0.043 0.000 0.876 12 G N 1.204 110.091 108.800 0.145 0.000 2.199 12 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.254 12 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.254 12 G C 0.363 175.238 174.900 -0.041 0.000 0.982 12 G CA -0.070 45.086 45.100 0.095 0.000 0.632 12 G HN 0.494 nan 8.290 nan 0.000 0.529 13 M N 1.074 120.670 119.600 -0.008 0.000 2.228 13 M HA 0.256 4.734 4.480 -0.003 0.000 0.351 13 M C 0.182 176.397 176.300 -0.140 0.000 1.233 13 M CA 0.470 55.722 55.300 -0.079 0.000 1.129 13 M CB 0.806 33.398 32.600 -0.013 0.000 1.604 13 M HN 0.110 nan 8.290 nan 0.000 0.457 14 Q N 2.559 122.218 119.800 -0.235 0.000 2.282 14 Q HA 0.332 4.670 4.340 -0.003 0.000 0.260 14 Q C -0.594 175.370 176.000 -0.060 0.000 0.964 14 Q CA -0.661 55.029 55.803 -0.188 0.000 0.880 14 Q CB 1.220 29.747 28.738 -0.351 0.000 1.286 14 Q HN 0.601 nan 8.270 nan 0.000 0.445 15 N N 1.042 119.728 118.700 -0.024 0.000 2.267 15 N HA -0.094 4.645 4.740 -0.003 0.000 0.226 15 N C 0.896 176.416 175.510 0.018 0.000 1.314 15 N CA -0.371 52.679 53.050 -0.000 0.000 0.887 15 N CB 0.410 38.897 38.487 0.000 0.000 1.120 15 N HN 0.406 nan 8.380 nan 0.000 0.440 16 L N 0.012 121.244 121.223 0.015 0.000 2.353 16 L HA -0.070 4.269 4.340 -0.003 0.000 0.220 16 L C 1.807 178.680 176.870 0.006 0.000 1.133 16 L CA 1.573 56.421 54.840 0.013 0.000 0.798 16 L CB -0.546 41.519 42.059 0.010 0.000 0.922 16 L HN 0.483 nan 8.230 nan 0.000 0.445 17 K N -0.331 120.073 120.400 0.008 0.000 2.362 17 K HA 0.084 4.403 4.320 -0.003 0.000 0.200 17 K C 0.599 177.201 176.600 0.002 0.000 1.046 17 K CA 0.675 56.962 56.287 -0.000 0.000 0.952 17 K CB -0.074 32.426 32.500 -0.001 0.000 0.753 17 K HN 0.315 nan 8.250 nan 0.000 0.466 18 A N 2.501 125.345 122.820 0.040 0.000 2.415 18 A HA 0.054 4.373 4.320 -0.003 0.000 0.309 18 A C -0.623 176.961 177.584 -0.000 0.000 1.356 18 A CA -0.455 51.629 52.037 0.078 0.000 0.998 18 A CB 0.080 19.248 19.000 0.280 0.000 1.145 18 A HN 0.011 nan 8.150 nan 0.000 0.545 19 D N 4.927 125.266 120.400 -0.103 0.000 2.336 19 D HA 0.185 4.823 4.640 -0.003 0.000 0.249 19 D C -1.214 174.872 176.300 -0.358 0.000 1.213 19 D CA -1.903 51.979 54.000 -0.196 0.000 0.870 19 D CB 1.334 42.043 40.800 -0.153 0.000 1.076 19 D HN 0.278 nan 8.370 nan 0.000 0.483 20 P HA -0.138 nan 4.420 nan 0.000 0.220 20 P C 0.916 177.756 177.300 -0.766 0.000 1.148 20 P CA 0.814 63.361 63.100 -0.921 0.000 0.803 20 P CB 0.551 31.171 31.700 -1.800 0.000 0.782 21 E N -0.127 119.710 120.200 -0.605 0.000 2.338 21 E HA -0.138 4.210 4.350 -0.003 0.000 0.197 21 E C 1.832 178.365 176.600 -0.112 0.000 1.007 21 E CA 0.927 57.218 56.400 -0.182 0.000 0.849 21 E CB -0.163 29.507 29.700 -0.050 0.000 0.774 21 E HN 0.429 nan 8.360 nan 0.000 0.506 22 E N -0.900 119.194 120.200 -0.178 0.000 2.340 22 E HA 0.086 4.435 4.350 -0.003 0.000 0.198 22 E C 1.666 178.145 176.600 -0.203 0.000 0.961 22 E CA -0.018 56.295 56.400 -0.145 0.000 0.905 22 E CB 0.328 29.950 29.700 -0.130 0.000 0.884 22 E HN 0.195 nan 8.360 nan 0.000 0.491 23 L N 0.048 121.087 121.223 -0.306 0.000 2.179 23 L HA 0.070 4.409 4.340 -0.003 0.000 0.208 23 L C 0.176 176.621 176.870 -0.708 0.000 1.096 23 L CA 0.687 55.204 54.840 -0.539 0.000 0.779 23 L CB 0.165 41.779 42.059 -0.742 0.000 0.922 23 L HN 0.000 nan 8.230 nan 0.000 0.443 24 F N -1.448 118.391 119.950 -0.184 0.000 2.561 24 F HA 0.358 4.883 4.527 -0.003 0.000 0.321 24 F C 0.136 175.936 175.800 0.001 0.000 1.065 24 F CA -0.769 57.194 58.000 -0.062 0.000 0.934 24 F CB 1.812 40.831 39.000 0.032 0.000 1.215 24 F HN -0.425 nan 8.300 nan 0.000 0.471 25 T N 2.052 116.717 114.554 0.185 0.000 2.786 25 T HA 0.317 4.665 4.350 -0.003 0.000 0.283 25 T C -0.456 174.303 174.700 0.099 0.000 0.992 25 T CA -0.984 61.179 62.100 0.106 0.000 0.954 25 T CB 0.815 69.708 68.868 0.042 0.000 0.934 25 T HN 0.348 nan 8.240 nan 0.000 0.440 26 K N 2.951 123.386 120.400 0.057 0.000 2.350 26 K HA 0.341 4.659 4.320 -0.003 0.000 0.279 26 K C 0.612 177.255 176.600 0.071 0.000 1.027 26 K CA -0.314 55.988 56.287 0.025 0.000 0.969 26 K CB 0.986 33.397 32.500 -0.150 0.000 0.954 26 K HN 0.484 nan 8.250 nan 0.000 0.474 27 L N 1.379 122.658 121.223 0.093 0.000 2.349 27 L HA 0.087 4.426 4.340 -0.003 0.000 0.200 27 L C 0.498 177.425 176.870 0.094 0.000 1.064 27 L CA 0.466 55.343 54.840 0.061 0.000 0.821 27 L CB 0.280 42.342 42.059 0.004 0.000 1.027 27 L HN 0.756 nan 8.230 nan 0.000 0.476 28 E N -0.544 119.736 120.200 0.135 0.000 2.388 28 E HA 0.252 4.601 4.350 -0.003 0.000 0.280 28 E C -1.149 175.459 176.600 0.014 0.000 1.019 28 E CA -0.907 55.551 56.400 0.097 0.000 0.806 28 E CB 1.632 31.350 29.700 0.029 0.000 1.246 28 E HN -0.153 nan 8.360 nan 0.000 0.443 29 K N 2.301 122.597 120.400 -0.174 0.000 2.297 29 K HA 0.299 4.618 4.320 -0.003 0.000 0.286 29 K C 0.433 176.856 176.600 -0.295 0.000 1.053 29 K CA -0.158 55.774 56.287 -0.592 0.000 0.940 29 K CB 0.461 32.623 32.500 -0.564 0.000 1.019 29 K HN 0.631 nan 8.250 nan 0.000 0.475 30 I N 0.389 120.799 120.570 -0.266 0.000 4.147 30 I HA 0.469 4.637 4.170 -0.003 0.000 0.329 30 I C 0.353 176.430 176.117 -0.067 0.000 1.424 30 I CA -0.695 60.556 61.300 -0.081 0.000 1.127 30 I CB 1.066 39.089 38.000 0.039 0.000 1.128 30 I HN 0.546 nan 8.210 nan 0.000 0.417 31 G N 1.478 110.194 108.800 -0.140 0.000 2.596 31 G HA2 0.398 4.356 3.960 -0.003 0.000 0.296 31 G HA3 0.398 4.356 3.960 -0.003 0.000 0.296 31 G C -1.727 173.113 174.900 -0.100 0.000 1.513 31 G CA -0.705 44.350 45.100 -0.075 0.000 0.851 31 G HN 0.057 nan 8.290 nan 0.000 0.548 32 K N 1.467 121.841 120.400 -0.042 0.000 2.950 32 K HA 0.443 4.761 4.320 -0.003 0.000 0.199 32 K C 0.810 177.419 176.600 0.016 0.000 1.144 32 K CA -0.154 56.117 56.287 -0.027 0.000 0.983 32 K CB 0.480 32.955 32.500 -0.043 0.000 1.187 32 K HN 0.793 nan 8.250 nan 0.000 0.595 33 G N 0.152 108.988 108.800 0.059 0.000 2.608 33 G HA2 -0.024 3.935 3.960 -0.003 0.000 0.212 33 G HA3 -0.024 3.935 3.960 -0.003 0.000 0.212 33 G C 0.415 175.336 174.900 0.036 0.000 1.572 33 G CA -0.160 44.995 45.100 0.093 0.000 1.064 33 G HN 0.391 nan 8.290 nan 0.000 0.556 34 S N -0.681 115.002 115.700 -0.027 0.000 2.559 34 S HA 0.255 4.724 4.470 -0.003 0.000 0.226 34 S C 1.169 175.532 174.600 -0.397 0.000 1.000 34 S CA -0.273 57.786 58.200 -0.235 0.000 0.948 34 S CB 0.101 63.096 63.200 -0.341 0.000 0.870 34 S HN 0.363 nan 8.310 nan 0.000 0.497 35 F N 1.494 121.454 119.950 0.017 0.000 2.656 35 F HA 0.475 5.000 4.527 -0.003 0.000 0.291 35 F C 1.689 177.503 175.800 0.023 0.000 1.122 35 F CA 0.441 58.454 58.000 0.022 0.000 1.427 35 F CB 0.312 39.327 39.000 0.023 0.000 1.125 35 F HN 0.328 nan 8.300 nan 0.000 0.583 36 G N -0.485 108.419 108.800 0.174 0.000 2.579 36 G HA2 0.244 4.202 3.960 -0.003 0.000 0.080 36 G HA3 0.244 4.202 3.960 -0.003 0.000 0.080 36 G C -1.355 173.593 174.900 0.080 0.000 1.040 36 G CA -0.764 44.401 45.100 0.108 0.000 1.118 36 G HN 0.016 nan 8.290 nan 0.000 0.485 37 E N -1.253 118.992 120.200 0.075 0.000 2.393 37 E HA 0.622 4.971 4.350 -0.003 0.000 0.273 37 E C -1.448 175.166 176.600 0.023 0.000 0.918 37 E CA -0.810 55.599 56.400 0.014 0.000 0.773 37 E CB 3.264 32.963 29.700 -0.001 0.000 1.275 37 E HN 0.338 nan 8.360 nan 0.000 0.451 38 V N 2.243 122.089 119.914 -0.114 0.000 2.540 38 V HA 0.513 4.631 4.120 -0.003 0.000 0.302 38 V C -1.130 174.826 176.094 -0.229 0.000 1.035 38 V CA -0.694 61.583 62.300 -0.037 0.000 0.873 38 V CB 0.812 32.637 31.823 0.004 0.000 0.992 38 V HN 0.492 nan 8.190 nan 0.000 0.428 39 F N 2.191 122.110 119.950 -0.051 0.000 2.561 39 F HA 0.588 5.114 4.527 -0.002 0.000 0.321 39 F C 0.153 175.950 175.800 -0.005 0.000 1.065 39 F CA -1.003 56.971 58.000 -0.044 0.000 0.934 39 F CB 1.885 40.820 39.000 -0.109 0.000 1.215 39 F HN 0.325 nan 8.300 nan 0.000 0.471 40 K N 1.086 121.574 120.400 0.148 0.000 2.172 40 K HA 0.756 5.075 4.320 -0.003 0.000 0.276 40 K C -0.297 176.306 176.600 0.004 0.000 1.013 40 K CA -0.221 56.051 56.287 -0.025 0.000 0.913 40 K CB 1.033 33.411 32.500 -0.203 0.000 1.055 40 K HN 0.894 nan 8.250 nan 0.000 0.461 41 G N 2.764 111.545 108.800 -0.031 0.000 2.682 41 G HA2 0.485 4.443 3.960 -0.003 0.000 0.303 41 G HA3 0.485 4.443 3.960 -0.003 0.000 0.303 41 G C -1.660 173.256 174.900 0.027 0.000 1.341 41 G CA -0.687 44.431 45.100 0.030 0.000 0.784 41 G HN 0.436 nan 8.290 nan 0.000 0.497 42 I N 1.104 121.727 120.570 0.089 0.000 2.509 42 I HA 0.319 4.488 4.170 -0.003 0.000 0.293 42 I C -1.070 175.128 176.117 0.136 0.000 1.020 42 I CA -0.877 60.465 61.300 0.070 0.000 1.088 42 I CB 1.795 39.799 38.000 0.008 0.000 1.267 42 I HN 0.471 nan 8.210 nan 0.000 0.430 43 D N 5.096 125.543 120.400 0.078 0.000 2.325 43 D HA 0.089 4.727 4.640 -0.003 0.000 0.251 43 D C 0.731 176.912 176.300 -0.199 0.000 1.196 43 D CA 0.004 53.929 54.000 -0.125 0.000 0.866 43 D CB 0.938 41.679 40.800 -0.098 0.000 1.101 43 D HN 0.311 nan 8.370 nan 0.000 0.476 44 N N 3.862 122.388 118.700 -0.290 0.000 2.331 44 N HA -0.070 4.668 4.740 -0.003 0.000 0.180 44 N C 1.542 176.938 175.510 -0.190 0.000 1.019 44 N CA 0.560 53.492 53.050 -0.196 0.000 0.881 44 N CB 0.131 38.504 38.487 -0.190 0.000 0.972 44 N HN 0.503 nan 8.380 nan 0.000 0.435 45 R N 0.404 120.753 120.500 -0.252 0.000 2.092 45 R HA -0.041 4.297 4.340 -0.003 0.000 0.226 45 R C 1.910 178.131 176.300 -0.131 0.000 1.140 45 R CA 1.944 57.932 56.100 -0.186 0.000 0.910 45 R CB -1.048 29.129 30.300 -0.205 0.000 0.822 45 R HN 0.319 nan 8.270 nan 0.000 0.433 46 T N -0.910 113.566 114.554 -0.131 0.000 3.129 46 T HA 0.022 4.371 4.350 -0.003 0.000 0.251 46 T C 0.361 175.012 174.700 -0.080 0.000 1.117 46 T CA -0.187 61.857 62.100 -0.093 0.000 1.034 46 T CB 0.129 68.943 68.868 -0.089 0.000 0.968 46 T HN 0.126 nan 8.240 nan 0.000 0.526 47 Q N 0.545 120.292 119.800 -0.088 0.000 2.448 47 Q HA -0.159 4.179 4.340 -0.003 0.000 0.356 47 Q C -0.509 175.461 176.000 -0.052 0.000 1.430 47 Q CA 1.028 56.792 55.803 -0.065 0.000 1.011 47 Q CB -1.151 27.555 28.738 -0.052 0.000 1.203 47 Q HN 0.787 nan 8.270 nan 0.000 0.351 48 K N -0.814 119.553 120.400 -0.055 0.000 2.523 48 K HA 0.479 4.797 4.320 -0.003 0.000 0.257 48 K C -0.290 176.289 176.600 -0.035 0.000 0.932 48 K CA -0.704 55.556 56.287 -0.045 0.000 0.812 48 K CB 1.701 34.162 32.500 -0.065 0.000 1.326 48 K HN 0.021 nan 8.250 nan 0.000 0.433 49 V N 3.279 123.178 119.914 -0.026 0.000 2.763 49 V HA 0.218 4.337 4.120 -0.003 0.000 0.306 49 V C 0.259 176.371 176.094 0.031 0.000 1.059 49 V CA -0.201 62.075 62.300 -0.041 0.000 1.138 49 V CB 0.527 32.288 31.823 -0.103 0.000 0.940 49 V HN 0.568 nan 8.190 nan 0.000 0.489 50 V N 0.583 120.529 119.914 0.054 0.000 3.188 50 V HA 1.000 5.119 4.120 -0.003 0.000 0.305 50 V C -0.264 175.952 176.094 0.203 0.000 1.232 50 V CA -0.872 61.528 62.300 0.165 0.000 1.043 50 V CB 1.712 33.603 31.823 0.114 0.000 1.068 50 V HN 1.196 nan 8.190 nan 0.000 0.439 51 A N 2.187 125.183 122.820 0.294 0.000 2.301 51 A HA 0.899 5.218 4.320 -0.003 0.000 0.312 51 A C -0.468 177.209 177.584 0.155 0.000 1.182 51 A CA -0.673 51.532 52.037 0.280 0.000 0.826 51 A CB 0.498 19.667 19.000 0.282 0.000 1.134 51 A HN 0.900 nan 8.150 nan 0.000 0.501 52 I N 2.257 122.894 120.570 0.112 0.000 2.411 52 I HA 0.302 4.471 4.170 -0.003 0.000 0.284 52 I C -0.050 176.090 176.117 0.038 0.000 1.012 52 I CA -0.401 60.908 61.300 0.015 0.000 1.119 52 I CB 1.651 39.592 38.000 -0.098 0.000 1.261 52 I HN 0.710 nan 8.210 nan 0.000 0.448 53 K N 7.983 128.405 120.400 0.036 0.000 2.240 53 K HA 0.621 4.940 4.320 -0.003 0.000 0.271 53 K C -1.161 175.429 176.600 -0.016 0.000 1.018 53 K CA -0.445 55.866 56.287 0.040 0.000 0.874 53 K CB 1.226 33.762 32.500 0.060 0.000 1.098 53 K HN 0.583 nan 8.250 nan 0.000 0.458 54 I N 5.939 126.472 120.570 -0.063 0.000 2.362 54 I HA 0.294 4.463 4.170 -0.003 0.000 0.289 54 I C -0.821 175.304 176.117 0.013 0.000 0.994 54 I CA -1.123 60.093 61.300 -0.140 0.000 1.158 54 I CB 1.334 39.093 38.000 -0.402 0.000 1.315 54 I HN 0.503 nan 8.210 nan 0.000 0.451 55 I N 5.226 125.840 120.570 0.073 0.000 2.474 55 I HA 0.253 4.421 4.170 -0.003 0.000 0.294 55 I C 0.052 176.236 176.117 0.111 0.000 1.005 55 I CA -0.422 60.947 61.300 0.116 0.000 1.113 55 I CB 1.534 39.624 38.000 0.150 0.000 1.289 55 I HN 0.439 nan 8.210 nan 0.000 0.436 56 D N 5.926 126.385 120.400 0.098 0.000 2.339 56 D HA 0.191 4.829 4.640 -0.003 0.000 0.241 56 D C 0.838 177.192 176.300 0.090 0.000 1.183 56 D CA -0.017 54.038 54.000 0.091 0.000 0.859 56 D CB 1.061 41.904 40.800 0.072 0.000 1.067 56 D HN 0.473 nan 8.370 nan 0.000 0.484 57 L N 3.021 124.301 121.223 0.095 0.000 2.217 57 L HA -0.024 4.314 4.340 -0.003 0.000 0.211 57 L C 2.110 179.020 176.870 0.067 0.000 1.107 57 L CA 0.611 55.502 54.840 0.085 0.000 0.783 57 L CB -0.108 42.004 42.059 0.087 0.000 0.919 57 L HN 0.497 nan 8.230 nan 0.000 0.442 58 E N 0.549 120.787 120.200 0.063 0.000 2.502 58 E HA -0.171 4.178 4.350 -0.003 0.000 0.194 58 E C 1.293 177.919 176.600 0.044 0.000 1.062 58 E CA 0.229 56.659 56.400 0.050 0.000 0.867 58 E CB 0.406 30.135 29.700 0.048 0.000 0.888 58 E HN 0.467 nan 8.360 nan 0.000 0.510 59 E N -0.427 119.801 120.200 0.047 0.000 2.715 59 E HA 0.243 4.592 4.350 -0.003 0.000 0.224 59 E C -0.775 175.845 176.600 0.033 0.000 0.962 59 E CA -0.160 56.262 56.400 0.037 0.000 1.145 59 E CB 1.011 30.734 29.700 0.037 0.000 1.083 59 E HN 0.148 nan 8.360 nan 0.000 0.506 60 A N 0.389 123.236 122.820 0.045 0.000 2.454 60 A HA 0.624 4.943 4.320 -0.003 0.000 0.302 60 A C -0.171 177.443 177.584 0.050 0.000 1.079 60 A CA -0.631 51.434 52.037 0.047 0.000 0.731 60 A CB 1.595 20.643 19.000 0.081 0.000 1.299 60 A HN 0.132 nan 8.150 nan 0.000 0.413 61 E N 0.337 120.564 120.200 0.045 0.000 3.161 61 E HA 0.053 4.402 4.350 -0.003 0.000 0.197 61 E C 0.178 176.810 176.600 0.053 0.000 1.204 61 E CA 0.150 56.576 56.400 0.043 0.000 1.180 61 E CB -0.404 29.314 29.700 0.030 0.000 2.346 61 E HN 0.647 nan 8.360 nan 0.000 0.537 62 D N 1.506 121.936 120.400 0.049 0.000 2.264 62 D HA -0.099 4.539 4.640 -0.003 0.000 0.208 62 D C 1.451 177.803 176.300 0.087 0.000 0.966 62 D CA 0.812 54.846 54.000 0.058 0.000 0.864 62 D CB 0.002 40.831 40.800 0.049 0.000 0.933 62 D HN 0.152 nan 8.370 nan 0.000 0.499 63 E N 0.020 120.290 120.200 0.116 0.000 2.338 63 E HA -0.050 4.298 4.350 -0.003 0.000 0.197 63 E C 2.037 178.744 176.600 0.177 0.000 1.007 63 E CA 0.189 56.717 56.400 0.214 0.000 0.849 63 E CB -0.123 29.760 29.700 0.304 0.000 0.774 63 E HN 0.389 nan 8.360 nan 0.000 0.506 64 I N 0.899 121.540 120.570 0.118 0.000 2.179 64 I HA -0.280 3.889 4.170 -0.003 0.000 0.242 64 I C 2.007 178.157 176.117 0.056 0.000 1.088 64 I CA 1.336 62.687 61.300 0.085 0.000 1.357 64 I CB -0.279 37.762 38.000 0.067 0.000 1.051 64 I HN 0.110 nan 8.210 nan 0.000 0.409 65 E N 0.813 121.044 120.200 0.052 0.000 2.160 65 E HA -0.238 4.111 4.350 -0.003 0.000 0.195 65 E C 1.610 178.223 176.600 0.022 0.000 0.991 65 E CA 1.397 57.816 56.400 0.032 0.000 0.810 65 E CB -0.038 29.682 29.700 0.034 0.000 0.742 65 E HN 0.498 nan 8.360 nan 0.000 0.466 66 D N 0.269 120.693 120.400 0.039 0.000 2.162 66 D HA -0.073 4.565 4.640 -0.003 0.000 0.203 66 D C 1.979 178.254 176.300 -0.042 0.000 0.967 66 D CA 0.654 54.662 54.000 0.013 0.000 0.840 66 D CB -0.103 40.728 40.800 0.051 0.000 0.972 66 D HN 0.209 nan 8.370 nan 0.000 0.482 67 I N 0.810 121.357 120.570 -0.039 0.000 2.226 67 I HA -0.285 3.883 4.170 -0.003 0.000 0.245 67 I C 2.587 178.656 176.117 -0.080 0.000 1.100 67 I CA 1.082 62.331 61.300 -0.084 0.000 1.374 67 I CB -0.173 37.808 38.000 -0.031 0.000 1.057 67 I HN -0.013 nan 8.210 nan 0.000 0.413 68 Q N 0.532 120.303 119.800 -0.048 0.000 2.167 68 Q HA -0.281 4.058 4.340 -0.003 0.000 0.202 68 Q C 2.186 178.132 176.000 -0.090 0.000 0.970 68 Q CA 1.448 57.214 55.803 -0.063 0.000 0.855 68 Q CB 0.037 28.756 28.738 -0.030 0.000 0.911 68 Q HN 0.303 nan 8.270 nan 0.000 0.438 69 Q N 0.959 120.717 119.800 -0.070 0.000 2.050 69 Q HA -0.222 4.116 4.340 -0.003 0.000 0.202 69 Q C 1.682 177.613 176.000 -0.115 0.000 0.980 69 Q CA 2.202 57.961 55.803 -0.073 0.000 0.840 69 Q CB -0.174 28.539 28.738 -0.043 0.000 0.898 69 Q HN 0.535 nan 8.270 nan 0.000 0.424 70 E N -0.546 119.579 120.200 -0.125 0.000 2.038 70 E HA -0.194 4.154 4.350 -0.003 0.000 0.195 70 E C 1.960 178.398 176.600 -0.269 0.000 1.000 70 E CA 1.482 57.786 56.400 -0.160 0.000 0.803 70 E CB -0.233 29.382 29.700 -0.142 0.000 0.750 70 E HN 0.473 nan 8.360 nan 0.000 0.448 71 I N 0.680 121.067 120.570 -0.305 0.000 2.226 71 I HA -0.265 3.903 4.170 -0.003 0.000 0.245 71 I C 2.487 178.321 176.117 -0.472 0.000 1.100 71 I CA 1.408 62.392 61.300 -0.526 0.000 1.374 71 I CB -0.569 37.128 38.000 -0.505 0.000 1.057 71 I HN 0.191 nan 8.210 nan 0.000 0.413 72 T N 0.793 115.175 114.554 -0.286 0.000 2.635 72 T HA -0.165 4.183 4.350 -0.003 0.000 0.267 72 T C 2.021 176.593 174.700 -0.212 0.000 1.040 72 T CA 1.575 63.551 62.100 -0.207 0.000 1.156 72 T CB -0.430 68.361 68.868 -0.128 0.000 0.863 72 T HN 0.116 nan 8.240 nan 0.000 0.430 73 V N 1.379 121.155 119.914 -0.230 0.000 2.295 73 V HA -0.114 4.004 4.120 -0.003 0.000 0.246 73 V C 2.518 178.396 176.094 -0.360 0.000 1.049 73 V CA 1.491 63.636 62.300 -0.258 0.000 1.024 73 V CB -0.701 30.958 31.823 -0.273 0.000 0.648 73 V HN 0.426 nan 8.190 nan 0.000 0.447 74 L N 0.867 121.819 121.223 -0.450 0.000 2.083 74 L HA -0.167 4.172 4.340 -0.003 0.000 0.209 74 L C 2.728 179.456 176.870 -0.237 0.000 1.083 74 L CA 1.790 56.380 54.840 -0.417 0.000 0.752 74 L CB -0.718 41.113 42.059 -0.381 0.000 0.899 74 L HN 0.574 nan 8.230 nan 0.000 0.433 75 S N -0.698 114.855 115.700 -0.245 0.000 2.399 75 S HA -0.250 4.218 4.470 -0.003 0.000 0.231 75 S C 1.754 176.333 174.600 -0.035 0.000 1.022 75 S CA 0.993 59.154 58.200 -0.066 0.000 0.983 75 S CB -0.342 62.816 63.200 -0.069 0.000 0.803 75 S HN 0.522 nan 8.310 nan 0.000 0.480 76 Q N -0.128 119.630 119.800 -0.071 0.000 2.444 76 Q HA 0.245 4.584 4.340 -0.003 0.000 0.206 76 Q C -0.194 175.825 176.000 0.031 0.000 0.948 76 Q CA -0.037 55.752 55.803 -0.023 0.000 0.946 76 Q CB 0.041 28.756 28.738 -0.038 0.000 1.027 76 Q HN 0.538 nan 8.270 nan 0.000 0.513 77 C N 1.088 120.400 119.300 0.021 0.000 2.341 77 C HA 0.416 4.874 4.460 -0.003 0.000 0.338 77 C C -0.091 174.932 174.990 0.055 0.000 1.257 77 C CA -1.013 58.092 59.018 0.144 0.000 1.883 77 C CB 0.866 28.656 27.740 0.084 0.000 2.334 77 C HN 0.248 nan 8.230 nan 0.000 0.524 78 D N 1.658 122.104 120.400 0.076 0.000 2.346 78 D HA 0.421 5.059 4.640 -0.003 0.000 0.255 78 D C -0.819 175.290 176.300 -0.318 0.000 1.276 78 D CA 0.362 54.316 54.000 -0.077 0.000 0.941 78 D CB 0.917 41.725 40.800 0.015 0.000 1.199 78 D HN 0.610 nan 8.370 nan 0.000 0.537 79 S N 3.251 118.661 115.700 -0.482 0.000 2.533 79 S HA 0.522 4.990 4.470 -0.003 0.000 0.271 79 S C -2.332 171.992 174.600 -0.460 0.000 1.143 79 S CA -1.081 56.730 58.200 -0.647 0.000 0.891 79 S CB 2.104 64.514 63.200 -1.317 0.000 1.105 79 S HN 0.154 nan 8.310 nan 0.000 0.468 80 P HA 0.005 nan 4.420 nan 0.000 0.234 80 P C 0.283 177.277 177.300 -0.510 0.000 1.167 80 P CA 0.673 63.480 63.100 -0.489 0.000 0.763 80 P CB -0.189 31.186 31.700 -0.543 0.000 0.835 81 Y N -0.683 119.544 120.300 -0.122 0.000 2.482 81 Y HA 0.161 4.710 4.550 -0.002 0.000 0.270 81 Y C 1.240 177.124 175.900 -0.027 0.000 1.152 81 Y CA -0.354 57.707 58.100 -0.066 0.000 1.292 81 Y CB -0.050 38.382 38.460 -0.048 0.000 1.070 81 Y HN -0.269 nan 8.280 nan 0.000 0.528 82 V N 0.931 120.861 119.914 0.027 0.000 2.487 82 V HA 0.223 4.341 4.120 -0.003 0.000 0.298 82 V C 0.069 176.177 176.094 0.023 0.000 1.028 82 V CA -1.453 60.909 62.300 0.104 0.000 0.860 82 V CB 1.540 33.420 31.823 0.096 0.000 0.991 82 V HN 0.291 nan 8.190 nan 0.000 0.427 83 T N 2.701 117.297 114.554 0.070 0.000 2.866 83 T HA 0.120 4.469 4.350 -0.003 0.000 0.293 83 T C 0.058 174.719 174.700 -0.065 0.000 1.005 83 T CA -0.438 61.667 62.100 0.008 0.000 1.162 83 T CB 0.157 69.050 68.868 0.042 0.000 0.968 83 T HN 0.415 nan 8.240 nan 0.000 0.530 84 K N 2.484 122.797 120.400 -0.144 0.000 2.295 84 K HA 0.207 4.526 4.320 -0.003 0.000 0.270 84 K C -0.530 175.836 176.600 -0.389 0.000 1.011 84 K CA -0.401 55.711 56.287 -0.293 0.000 0.953 84 K CB 0.650 32.890 32.500 -0.434 0.000 0.956 84 K HN 0.868 nan 8.250 nan 0.000 0.477 85 Y N 1.150 121.159 120.300 -0.485 0.000 2.341 85 Y HA 0.181 4.729 4.550 -0.003 0.000 0.338 85 Y C -0.100 175.578 175.900 -0.370 0.000 0.965 85 Y CA -0.429 57.459 58.100 -0.354 0.000 1.108 85 Y CB 0.815 39.163 38.460 -0.187 0.000 1.180 85 Y HN 0.589 nan 8.280 nan 0.000 0.458 86 Y N 3.937 123.951 120.300 -0.476 0.000 2.478 86 Y HA 0.500 5.049 4.550 -0.003 0.000 0.261 86 Y C 1.209 176.769 175.900 -0.567 0.000 1.127 86 Y CA 0.315 58.187 58.100 -0.380 0.000 1.288 86 Y CB 0.985 39.394 38.460 -0.086 0.000 1.084 86 Y HN 0.863 nan 8.280 nan 0.000 0.530 87 G N -0.584 107.583 108.800 -1.055 0.000 2.351 87 G HA2 0.220 4.179 3.960 -0.003 0.000 0.353 87 G HA3 0.220 4.179 3.960 -0.003 0.000 0.353 87 G C -1.389 173.337 174.900 -0.290 0.000 1.358 87 G CA -0.929 43.759 45.100 -0.687 0.000 0.995 87 G HN -0.110 nan 8.290 nan 0.000 0.611 88 S N -0.747 114.855 115.700 -0.163 0.000 2.542 88 S HA 0.881 5.349 4.470 -0.003 0.000 0.293 88 S C -1.378 173.060 174.600 -0.270 0.000 1.089 88 S CA -0.505 57.714 58.200 0.032 0.000 0.961 88 S CB 1.591 64.889 63.200 0.163 0.000 1.062 88 S HN 0.584 nan 8.310 nan 0.000 0.483 89 Y N 0.632 120.991 120.300 0.098 0.000 2.576 89 Y HA 0.705 5.253 4.550 -0.003 0.000 0.346 89 Y C -0.758 175.152 175.900 0.017 0.000 1.018 89 Y CA -1.183 56.926 58.100 0.016 0.000 1.050 89 Y CB 1.184 39.598 38.460 -0.077 0.000 1.280 89 Y HN 0.428 nan 8.280 nan 0.000 0.474 90 L N 2.743 124.044 121.223 0.129 0.000 2.341 90 L HA 0.663 5.002 4.340 -0.003 0.000 0.278 90 L C -1.298 175.589 176.870 0.028 0.000 1.005 90 L CA -1.034 53.865 54.840 0.098 0.000 0.818 90 L CB 1.385 43.490 42.059 0.076 0.000 1.259 90 L HN 0.598 nan 8.230 nan 0.000 0.418 91 K N 4.791 125.229 120.400 0.063 0.000 2.637 91 K HA 0.429 4.747 4.320 -0.003 0.000 0.248 91 K C -0.074 176.588 176.600 0.103 0.000 0.971 91 K CA 0.185 56.490 56.287 0.029 0.000 0.858 91 K CB 0.714 33.185 32.500 -0.048 0.000 1.170 91 K HN 0.832 nan 8.250 nan 0.000 0.443 92 D N 1.719 122.160 120.400 0.067 0.000 4.207 92 D HA -0.333 4.306 4.640 -0.003 0.000 0.160 92 D C 0.143 176.491 176.300 0.081 0.000 0.724 92 D CA 2.482 56.522 54.000 0.068 0.000 1.104 92 D CB -1.329 39.515 40.800 0.073 0.000 0.509 92 D HN 0.588 nan 8.370 nan 0.000 0.475 93 T N -2.704 111.907 114.554 0.095 0.000 3.215 93 T HA 0.346 4.694 4.350 -0.003 0.000 0.271 93 T C 0.292 175.067 174.700 0.125 0.000 1.012 93 T CA -0.573 61.584 62.100 0.095 0.000 0.899 93 T CB 0.356 69.269 68.868 0.075 0.000 1.089 93 T HN 0.284 nan 8.240 nan 0.000 0.552 94 K N 1.847 122.351 120.400 0.174 0.000 2.265 94 K HA 0.484 4.802 4.320 -0.003 0.000 0.267 94 K C -1.003 175.794 176.600 0.328 0.000 0.994 94 K CA -0.916 55.518 56.287 0.245 0.000 0.860 94 K CB 2.302 35.007 32.500 0.342 0.000 1.099 94 K HN 0.228 nan 8.250 nan 0.000 0.448 95 L N 3.553 124.942 121.223 0.277 0.000 2.265 95 L HA 0.389 4.728 4.340 -0.003 0.000 0.288 95 L C -1.346 175.762 176.870 0.397 0.000 1.058 95 L CA -0.190 54.826 54.840 0.294 0.000 0.809 95 L CB 0.340 42.512 42.059 0.190 0.000 1.179 95 L HN 0.398 nan 8.230 nan 0.000 0.429 96 W N 6.731 128.093 121.300 0.104 0.000 2.349 96 W HA 0.521 5.180 4.660 -0.003 0.000 0.309 96 W C -0.462 176.122 176.519 0.107 0.000 1.083 96 W CA -0.614 56.774 57.345 0.071 0.000 1.224 96 W CB 0.812 30.280 29.460 0.013 0.000 1.256 96 W HN 0.302 nan 8.180 nan 0.000 0.461 97 I N 6.275 127.005 120.570 0.266 0.000 2.330 97 I HA 0.223 4.391 4.170 -0.003 0.000 0.289 97 I C -0.199 176.026 176.117 0.179 0.000 1.001 97 I CA -0.829 60.621 61.300 0.250 0.000 1.193 97 I CB 0.584 38.712 38.000 0.213 0.000 1.345 97 I HN 0.048 nan 8.210 nan 0.000 0.461 98 I N 7.172 127.832 120.570 0.151 0.000 2.325 98 I HA 0.408 4.577 4.170 -0.003 0.000 0.291 98 I C 0.108 176.359 176.117 0.223 0.000 1.019 98 I CA -0.049 61.315 61.300 0.106 0.000 1.302 98 I CB 0.781 38.823 38.000 0.070 0.000 1.401 98 I HN 0.514 nan 8.210 nan 0.000 0.485 99 M N 3.787 123.559 119.600 0.285 0.000 2.658 99 M HA 0.378 4.856 4.480 -0.003 0.000 0.295 99 M C -0.059 176.499 176.300 0.431 0.000 1.248 99 M CA -0.798 54.654 55.300 0.253 0.000 0.843 99 M CB 2.167 34.864 32.600 0.162 0.000 1.749 99 M HN 0.491 nan 8.290 nan 0.000 0.464 100 E N 1.082 121.457 120.200 0.291 0.000 2.414 100 E HA 0.002 4.350 4.350 -0.003 0.000 0.263 100 E C -1.715 175.044 176.600 0.265 0.000 1.000 100 E CA 0.089 56.717 56.400 0.380 0.000 0.914 100 E CB 0.670 30.441 29.700 0.118 0.000 0.948 100 E HN 0.454 nan 8.360 nan 0.000 0.444 101 Y N 4.944 125.339 120.300 0.158 0.000 2.308 101 Y HA 0.395 4.944 4.550 -0.002 0.000 0.329 101 Y C -1.085 174.850 175.900 0.060 0.000 1.111 101 Y CA -0.716 57.441 58.100 0.094 0.000 1.179 101 Y CB 0.694 39.201 38.460 0.078 0.000 1.201 101 Y HN 0.465 nan 8.280 nan 0.000 0.483 102 L N 6.229 126.982 121.223 -0.783 0.000 2.427 102 L HA 0.356 4.695 4.340 -0.003 0.000 0.264 102 L C 0.815 177.208 176.870 -0.794 0.000 0.989 102 L CA -0.410 54.102 54.840 -0.547 0.000 0.865 102 L CB 1.793 43.700 42.059 -0.253 0.000 1.209 102 L HN 1.002 nan 8.230 nan 0.000 0.430 103 G N 1.120 109.476 108.800 -0.739 0.000 2.985 103 G HA2 -0.009 3.950 3.960 -0.003 0.000 0.209 103 G HA3 -0.009 3.950 3.960 -0.003 0.000 0.209 103 G C 1.185 176.034 174.900 -0.085 0.000 1.165 103 G CA 0.592 45.465 45.100 -0.377 0.000 0.776 103 G HN 0.751 nan 8.290 nan 0.000 0.541 104 G N -0.310 108.432 108.800 -0.097 0.000 2.813 104 G HA2 0.425 4.384 3.960 -0.003 0.000 0.209 104 G HA3 0.425 4.384 3.960 -0.003 0.000 0.209 104 G C 0.985 175.873 174.900 -0.020 0.000 1.150 104 G CA 0.567 45.659 45.100 -0.014 0.000 0.785 104 G HN 1.203 nan 8.290 nan 0.000 0.535 105 G N -0.551 108.209 108.800 -0.066 0.000 2.728 105 G HA2 0.168 4.126 3.960 -0.003 0.000 0.294 105 G HA3 0.168 4.126 3.960 -0.003 0.000 0.294 105 G C 0.116 174.923 174.900 -0.154 0.000 1.342 105 G CA 0.026 45.059 45.100 -0.112 0.000 0.866 105 G HN 1.389 nan 8.290 nan 0.000 0.534 106 S N -0.513 115.073 115.700 -0.189 0.000 2.687 106 S HA 0.779 5.247 4.470 -0.003 0.000 0.283 106 S C 1.706 176.192 174.600 -0.191 0.000 1.170 106 S CA 0.519 58.621 58.200 -0.163 0.000 1.008 106 S CB 1.716 64.830 63.200 -0.143 0.000 1.026 106 S HN 2.373 nan 8.310 nan 0.000 0.541 107 A N 0.706 123.436 122.820 -0.150 0.000 1.972 107 A HA -0.029 4.289 4.320 -0.003 0.000 0.219 107 A C 1.984 179.472 177.584 -0.159 0.000 1.169 107 A CA 1.516 53.468 52.037 -0.141 0.000 0.635 107 A CB -1.015 17.918 19.000 -0.111 0.000 0.810 107 A HN 0.928 nan 8.150 nan 0.000 0.446 108 L N 0.101 121.232 121.223 -0.153 0.000 2.083 108 L HA -0.152 4.186 4.340 -0.003 0.000 0.209 108 L C 1.549 178.296 176.870 -0.205 0.000 1.083 108 L CA 2.384 57.141 54.840 -0.138 0.000 0.752 108 L CB -0.567 41.432 42.059 -0.101 0.000 0.899 108 L HN 0.344 nan 8.230 nan 0.000 0.433 109 D N -0.409 119.816 120.400 -0.292 0.000 2.144 109 D HA -0.166 4.473 4.640 -0.003 0.000 0.199 109 D C 2.232 178.126 176.300 -0.677 0.000 0.984 109 D CA 1.409 55.094 54.000 -0.524 0.000 0.834 109 D CB -0.144 40.183 40.800 -0.789 0.000 0.955 109 D HN 0.396 nan 8.370 nan 0.000 0.465 110 L N 0.260 121.200 121.223 -0.470 0.000 2.465 110 L HA -0.035 4.304 4.340 -0.003 0.000 0.224 110 L C 2.278 179.018 176.870 -0.216 0.000 1.145 110 L CA 0.196 54.852 54.840 -0.307 0.000 0.834 110 L CB -0.129 41.822 42.059 -0.181 0.000 0.944 110 L HN -0.004 nan 8.230 nan 0.000 0.451 111 L N -0.897 120.191 121.223 -0.225 0.000 2.341 111 L HA -0.062 4.276 4.340 -0.003 0.000 0.214 111 L C 2.484 179.196 176.870 -0.263 0.000 1.115 111 L CA 0.330 55.056 54.840 -0.190 0.000 0.820 111 L CB -0.271 41.701 42.059 -0.145 0.000 0.944 111 L HN 0.222 nan 8.230 nan 0.000 0.452 112 E N 0.508 120.488 120.200 -0.367 0.000 2.114 112 E HA -0.247 4.102 4.350 -0.003 0.000 0.199 112 E C -0.382 175.680 176.600 -0.898 0.000 1.008 112 E CA 1.640 57.664 56.400 -0.625 0.000 0.810 112 E CB -1.303 27.884 29.700 -0.856 0.000 0.739 112 E HN 0.493 nan 8.360 nan 0.000 0.456 113 P HA 0.053 nan 4.420 nan 0.000 0.227 113 P C 0.261 177.402 177.300 -0.264 0.000 1.161 113 P CA 1.144 63.843 63.100 -0.669 0.000 0.788 113 P CB 0.427 31.924 31.700 -0.339 0.000 0.822 114 G N -1.409 107.269 108.800 -0.204 0.000 2.324 114 G HA2 0.217 4.176 3.960 -0.003 0.000 0.293 114 G HA3 0.217 4.176 3.960 -0.003 0.000 0.293 114 G C -3.310 171.540 174.900 -0.082 0.000 1.297 114 G CA -0.834 44.204 45.100 -0.103 0.000 0.853 114 G HN -0.316 nan 8.290 nan 0.000 0.535 115 P HA 0.470 nan 4.420 nan 0.000 0.274 115 P C -0.109 177.179 177.300 -0.019 0.000 1.237 115 P CA -0.242 62.842 63.100 -0.026 0.000 0.793 115 P CB 0.915 32.616 31.700 0.002 0.000 0.977 116 L N 1.138 122.354 121.223 -0.012 0.000 2.399 116 L HA 0.357 4.696 4.340 -0.003 0.000 0.265 116 L C 0.986 177.870 176.870 0.024 0.000 1.089 116 L CA -0.831 54.006 54.840 -0.005 0.000 0.802 116 L CB 0.420 42.468 42.059 -0.018 0.000 1.180 116 L HN 0.425 nan 8.230 nan 0.000 0.454 117 D N -1.021 119.391 120.400 0.020 0.000 2.437 117 D HA 0.108 4.747 4.640 -0.003 0.000 0.259 117 D C 0.465 176.800 176.300 0.059 0.000 1.118 117 D CA -0.619 53.403 54.000 0.036 0.000 1.017 117 D CB 0.734 41.540 40.800 0.010 0.000 1.120 117 D HN 0.502 nan 8.370 nan 0.000 0.541 118 E N -0.677 119.581 120.200 0.096 0.000 2.204 118 E HA -0.130 4.218 4.350 -0.003 0.000 0.195 118 E C 1.469 178.111 176.600 0.070 0.000 0.990 118 E CA 1.165 57.669 56.400 0.174 0.000 0.821 118 E CB -0.154 29.709 29.700 0.272 0.000 0.750 118 E HN 0.521 nan 8.360 nan 0.000 0.477 119 T N 1.331 115.870 114.554 -0.025 0.000 2.777 119 T HA -0.159 4.190 4.350 -0.003 0.000 0.266 119 T C 1.847 176.495 174.700 -0.087 0.000 1.040 119 T CA 1.152 63.186 62.100 -0.109 0.000 1.141 119 T CB -0.072 68.718 68.868 -0.131 0.000 0.868 119 T HN 0.208 nan 8.240 nan 0.000 0.444 120 Q N 0.283 120.059 119.800 -0.041 0.000 2.046 120 Q HA 0.010 4.348 4.340 -0.003 0.000 0.200 120 Q C 2.359 178.343 176.000 -0.027 0.000 0.975 120 Q CA 1.217 57.004 55.803 -0.028 0.000 0.836 120 Q CB -0.366 28.363 28.738 -0.014 0.000 0.896 120 Q HN 0.490 nan 8.270 nan 0.000 0.428 121 I N 0.942 121.515 120.570 0.004 0.000 2.151 121 I HA -0.331 3.838 4.170 -0.003 0.000 0.243 121 I C 2.465 178.590 176.117 0.013 0.000 1.080 121 I CA 1.179 62.489 61.300 0.015 0.000 1.339 121 I CB -0.460 37.575 38.000 0.058 0.000 1.039 121 I HN 0.197 nan 8.210 nan 0.000 0.409 122 A N 0.087 122.895 122.820 -0.019 0.000 1.933 122 A HA -0.199 4.119 4.320 -0.003 0.000 0.218 122 A C 2.378 179.855 177.584 -0.179 0.000 1.175 122 A CA 2.429 54.318 52.037 -0.247 0.000 0.628 122 A CB -1.050 17.508 19.000 -0.736 0.000 0.814 122 A HN 0.402 nan 8.150 nan 0.000 0.444 123 T N 0.278 114.755 114.554 -0.127 0.000 2.674 123 T HA -0.083 4.265 4.350 -0.003 0.000 0.265 123 T C 1.803 176.468 174.700 -0.059 0.000 1.039 123 T CA 1.552 63.605 62.100 -0.077 0.000 1.150 123 T CB -0.394 68.452 68.868 -0.037 0.000 0.864 123 T HN 0.416 nan 8.240 nan 0.000 0.427 124 I N 0.658 121.195 120.570 -0.054 0.000 2.286 124 I HA -0.123 4.045 4.170 -0.003 0.000 0.248 124 I C 2.195 178.272 176.117 -0.066 0.000 1.115 124 I CA 1.097 62.365 61.300 -0.053 0.000 1.392 124 I CB -0.325 37.642 38.000 -0.054 0.000 1.065 124 I HN 0.195 nan 8.210 nan 0.000 0.418 125 L N 0.057 121.232 121.223 -0.079 0.000 2.093 125 L HA -0.177 4.162 4.340 -0.003 0.000 0.208 125 L C 2.756 179.598 176.870 -0.048 0.000 1.085 125 L CA 1.071 55.865 54.840 -0.076 0.000 0.755 125 L CB -0.514 41.444 42.059 -0.169 0.000 0.904 125 L HN 0.208 nan 8.230 nan 0.000 0.435 126 R N 0.195 120.655 120.500 -0.067 0.000 2.073 126 R HA -0.177 4.161 4.340 -0.003 0.000 0.234 126 R C 2.185 178.423 176.300 -0.104 0.000 1.134 126 R CA 1.504 57.571 56.100 -0.056 0.000 0.952 126 R CB -0.021 30.241 30.300 -0.064 0.000 0.850 126 R HN 0.274 nan 8.270 nan 0.000 0.433 127 E N 0.712 120.845 120.200 -0.111 0.000 2.085 127 E HA -0.198 4.151 4.350 -0.003 0.000 0.194 127 E C 2.088 178.569 176.600 -0.198 0.000 0.994 127 E CA 1.230 57.528 56.400 -0.169 0.000 0.801 127 E CB -0.279 29.388 29.700 -0.054 0.000 0.743 127 E HN 0.499 nan 8.360 nan 0.000 0.453 128 I N 0.780 121.279 120.570 -0.117 0.000 2.226 128 I HA -0.260 3.908 4.170 -0.003 0.000 0.245 128 I C 2.500 178.545 176.117 -0.120 0.000 1.100 128 I CA 0.850 62.084 61.300 -0.110 0.000 1.374 128 I CB -0.272 37.677 38.000 -0.086 0.000 1.057 128 I HN 0.044 nan 8.210 nan 0.000 0.413 129 L N 0.427 121.597 121.223 -0.089 0.000 2.083 129 L HA -0.215 4.124 4.340 -0.003 0.000 0.209 129 L C 2.565 179.351 176.870 -0.139 0.000 1.083 129 L CA 1.444 56.248 54.840 -0.060 0.000 0.752 129 L CB -0.403 41.668 42.059 0.019 0.000 0.899 129 L HN 0.181 nan 8.230 nan 0.000 0.433 130 K N -0.217 120.015 120.400 -0.279 0.000 2.032 130 K HA -0.145 4.174 4.320 -0.003 0.000 0.209 130 K C 2.091 178.507 176.600 -0.308 0.000 1.048 130 K CA 1.433 57.438 56.287 -0.471 0.000 0.927 130 K CB -0.554 31.258 32.500 -1.147 0.000 0.712 130 K HN 0.382 nan 8.250 nan 0.000 0.441 131 G N 1.213 109.868 108.800 -0.243 0.000 2.446 131 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.217 131 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.217 131 G C 1.471 176.406 174.900 0.058 0.000 1.168 131 G CA 0.731 45.878 45.100 0.079 0.000 0.771 131 G HN 0.108 nan 8.290 nan 0.000 0.551 132 L N 0.391 121.550 121.223 -0.107 0.000 2.042 132 L HA -0.117 4.221 4.340 -0.003 0.000 0.210 132 L C 2.574 179.212 176.870 -0.388 0.000 1.076 132 L CA 1.622 56.265 54.840 -0.328 0.000 0.749 132 L CB -0.426 41.429 42.059 -0.340 0.000 0.893 132 L HN 0.251 nan 8.230 nan 0.000 0.432 133 D N -0.740 119.585 120.400 -0.125 0.000 2.097 133 D HA -0.283 4.355 4.640 -0.003 0.000 0.195 133 D C 2.068 178.415 176.300 0.079 0.000 0.989 133 D CA 1.307 55.307 54.000 0.000 0.000 0.827 133 D CB -0.118 40.703 40.800 0.033 0.000 0.966 133 D HN 0.322 nan 8.370 nan 0.000 0.456 134 Y N 0.839 121.161 120.300 0.036 0.000 2.070 134 Y HA -0.165 4.383 4.550 -0.003 0.000 0.280 134 Y C 2.074 178.031 175.900 0.096 0.000 1.148 134 Y CA 1.674 59.833 58.100 0.097 0.000 1.125 134 Y CB -0.543 38.013 38.460 0.161 0.000 0.975 134 Y HN 0.016 nan 8.280 nan 0.000 0.492 135 L N -0.423 120.867 121.223 0.112 0.000 1.989 135 L HA -0.329 4.009 4.340 -0.003 0.000 0.211 135 L C 2.531 179.448 176.870 0.078 0.000 1.071 135 L CA 2.144 57.025 54.840 0.069 0.000 0.749 135 L CB -0.939 41.256 42.059 0.227 0.000 0.890 135 L HN 0.427 nan 8.230 nan 0.000 0.431 136 H N -1.066 118.020 119.070 0.027 0.000 2.421 136 H HA -0.142 4.412 4.556 -0.003 0.000 0.298 136 H C 2.548 177.857 175.328 -0.033 0.000 1.087 136 H CA 1.119 57.174 56.048 0.012 0.000 1.330 136 H CB 0.079 29.863 29.762 0.037 0.000 1.388 136 H HN 0.449 nan 8.280 nan 0.000 0.526 137 S N 0.747 116.480 115.700 0.055 0.000 2.402 137 S HA -0.110 4.358 4.470 -0.003 0.000 0.229 137 S C 1.604 176.153 174.600 -0.084 0.000 1.021 137 S CA 0.861 59.050 58.200 -0.017 0.000 0.974 137 S CB 0.113 63.294 63.200 -0.032 0.000 0.800 137 S HN 0.310 nan 8.310 nan 0.000 0.484 138 E N 1.005 121.095 120.200 -0.182 0.000 2.416 138 E HA 0.135 4.484 4.350 -0.003 0.000 0.189 138 E C -0.145 176.410 176.600 -0.076 0.000 1.091 138 E CA -0.026 56.258 56.400 -0.192 0.000 0.889 138 E CB -0.081 29.386 29.700 -0.389 0.000 1.015 138 E HN 0.265 nan 8.360 nan 0.000 0.479 139 K N 0.275 120.660 120.400 -0.025 0.000 3.016 139 K HA -0.209 4.109 4.320 -0.003 0.000 0.262 139 K C -0.267 176.350 176.600 0.029 0.000 1.043 139 K CA 0.865 57.153 56.287 0.001 0.000 0.761 139 K CB -1.821 30.668 32.500 -0.017 0.000 1.230 139 K HN 0.271 nan 8.250 nan 0.000 0.485 140 K N -0.053 120.393 120.400 0.077 0.000 2.156 140 K HA 0.584 4.903 4.320 -0.003 0.000 0.250 140 K C 0.416 177.156 176.600 0.232 0.000 0.955 140 K CA -0.802 55.562 56.287 0.129 0.000 0.855 140 K CB 1.459 34.046 32.500 0.144 0.000 1.101 140 K HN -0.016 nan 8.250 nan 0.000 0.434 141 I N 1.992 122.689 120.570 0.212 0.000 2.433 141 I HA 0.101 4.269 4.170 -0.003 0.000 0.292 141 I C 1.357 177.612 176.117 0.229 0.000 1.001 141 I CA -0.669 60.780 61.300 0.248 0.000 1.119 141 I CB 1.591 39.702 38.000 0.185 0.000 1.289 141 I HN 0.776 nan 8.210 nan 0.000 0.438 142 H N 6.595 125.734 119.070 0.115 0.000 2.299 142 H HA -0.032 4.523 4.556 -0.002 0.000 0.302 142 H C 1.074 176.359 175.328 -0.073 0.000 1.078 142 H CA 2.151 58.128 56.048 -0.117 0.000 1.323 142 H CB 0.468 30.047 29.762 -0.304 0.000 1.381 142 H HN 0.659 nan 8.280 nan 0.000 0.498 143 R N -1.057 119.524 120.500 0.134 0.000 3.746 143 R HA -0.176 4.163 4.340 -0.003 0.000 0.465 143 R C -0.359 175.986 176.300 0.074 0.000 0.725 143 R CA 1.373 57.521 56.100 0.080 0.000 1.545 143 R CB -1.347 28.981 30.300 0.047 0.000 2.197 143 R HN 0.312 nan 8.270 nan 0.000 0.438 144 D N 0.340 120.872 120.400 0.221 0.000 2.938 144 D HA 0.230 4.868 4.640 -0.003 0.000 0.369 144 D C -0.585 175.716 176.300 0.002 0.000 1.301 144 D CA -0.234 53.828 54.000 0.103 0.000 0.805 144 D CB 0.325 41.134 40.800 0.015 0.000 1.161 144 D HN 0.069 nan 8.370 nan 0.000 0.474 145 I N 2.499 123.009 120.570 -0.100 0.000 2.471 145 I HA 0.219 4.387 4.170 -0.003 0.000 0.286 145 I C 0.597 176.520 176.117 -0.322 0.000 1.079 145 I CA 0.275 61.378 61.300 -0.328 0.000 1.398 145 I CB 0.240 38.113 38.000 -0.211 0.000 1.403 145 I HN 0.240 nan 8.210 nan 0.000 0.530 146 K N 3.923 124.060 120.400 -0.438 0.000 2.685 146 K HA 0.464 4.783 4.320 -0.003 0.000 0.290 146 K C -0.222 176.162 176.600 -0.360 0.000 1.018 146 K CA -0.598 55.320 56.287 -0.616 0.000 0.860 146 K CB 0.755 32.306 32.500 -1.581 0.000 1.498 146 K HN 0.253 nan 8.250 nan 0.000 0.390 147 A N 0.852 123.553 122.820 -0.198 0.000 2.024 147 A HA -0.064 4.254 4.320 -0.003 0.000 0.220 147 A C 2.092 179.573 177.584 -0.173 0.000 1.164 147 A CA 2.180 54.135 52.037 -0.137 0.000 0.643 147 A CB -0.889 18.079 19.000 -0.052 0.000 0.806 147 A HN 0.829 nan 8.150 nan 0.000 0.451 148 A N -0.428 122.260 122.820 -0.220 0.000 2.119 148 A HA -0.059 4.260 4.320 -0.003 0.000 0.217 148 A C 1.478 178.962 177.584 -0.166 0.000 1.153 148 A CA 1.277 53.208 52.037 -0.177 0.000 0.692 148 A CB -0.295 18.600 19.000 -0.174 0.000 0.799 148 A HN 0.484 nan 8.150 nan 0.000 0.458 149 N N -0.435 118.141 118.700 -0.207 0.000 2.235 149 N HA 0.160 4.899 4.740 -0.003 0.000 0.209 149 N C -0.676 174.737 175.510 -0.161 0.000 1.122 149 N CA 0.253 53.204 53.050 -0.165 0.000 0.845 149 N CB 0.955 39.336 38.487 -0.178 0.000 1.004 149 N HN 0.156 nan 8.380 nan 0.000 0.499 150 V N 2.368 122.188 119.914 -0.157 0.000 2.347 150 V HA 0.403 4.522 4.120 -0.003 0.000 0.280 150 V C 0.150 176.184 176.094 -0.100 0.000 1.021 150 V CA -0.615 61.608 62.300 -0.128 0.000 0.847 150 V CB 1.504 33.248 31.823 -0.131 0.000 0.990 150 V HN -0.008 nan 8.190 nan 0.000 0.444 151 L N 5.441 126.621 121.223 -0.073 0.000 2.334 151 L HA 0.705 5.044 4.340 -0.003 0.000 0.270 151 L C -0.843 175.987 176.870 -0.068 0.000 1.018 151 L CA -0.812 53.981 54.840 -0.078 0.000 0.811 151 L CB 1.838 43.853 42.059 -0.072 0.000 1.271 151 L HN 0.375 nan 8.230 nan 0.000 0.443 152 L N 0.354 121.528 121.223 -0.083 0.000 2.370 152 L HA 0.468 4.807 4.340 -0.003 0.000 0.266 152 L C 0.224 177.042 176.870 -0.086 0.000 1.002 152 L CA -0.118 54.685 54.840 -0.062 0.000 0.818 152 L CB 2.195 44.225 42.059 -0.048 0.000 1.325 152 L HN 0.715 nan 8.230 nan 0.000 0.418 153 S N -0.298 115.363 115.700 -0.065 0.000 2.624 153 S HA 0.179 4.648 4.470 -0.003 0.000 0.263 153 S C 0.936 175.489 174.600 -0.079 0.000 1.287 153 S CA 0.035 58.177 58.200 -0.097 0.000 0.990 153 S CB 0.627 63.784 63.200 -0.072 0.000 0.950 153 S HN 0.773 nan 8.310 nan 0.000 0.561 154 E N -0.210 119.916 120.200 -0.124 0.000 2.338 154 E HA -0.191 4.157 4.350 -0.003 0.000 0.197 154 E C 0.504 177.113 176.600 0.016 0.000 1.007 154 E CA 1.096 57.454 56.400 -0.071 0.000 0.849 154 E CB -0.387 29.261 29.700 -0.086 0.000 0.774 154 E HN 0.769 nan 8.360 nan 0.000 0.506 155 H N -0.479 118.607 119.070 0.026 0.000 2.520 155 H HA 0.301 4.856 4.556 -0.002 0.000 0.284 155 H C 1.135 176.469 175.328 0.010 0.000 1.037 155 H CA 0.238 56.296 56.048 0.016 0.000 1.168 155 H CB 1.138 30.906 29.762 0.011 0.000 1.497 155 H HN 0.428 nan 8.280 nan 0.000 0.547 156 G N 0.818 109.678 108.800 0.101 0.000 2.176 156 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.232 156 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.232 156 G C 0.021 174.953 174.900 0.054 0.000 0.986 156 G CA -0.204 44.936 45.100 0.068 0.000 0.643 156 G HN 0.338 nan 8.290 nan 0.000 0.522 157 E N -0.058 120.173 120.200 0.052 0.000 2.373 157 E HA 0.504 4.853 4.350 -0.003 0.000 0.267 157 E C 0.334 176.958 176.600 0.040 0.000 1.032 157 E CA -0.021 56.412 56.400 0.054 0.000 0.889 157 E CB 1.536 31.262 29.700 0.043 0.000 0.984 157 E HN 0.281 nan 8.360 nan 0.000 0.425 158 V N 3.729 123.684 119.914 0.068 0.000 2.417 158 V HA 0.407 4.526 4.120 -0.003 0.000 0.291 158 V C -0.207 175.937 176.094 0.083 0.000 1.024 158 V CA -0.728 61.599 62.300 0.045 0.000 0.861 158 V CB 1.309 33.143 31.823 0.018 0.000 0.985 158 V HN 0.544 nan 8.190 nan 0.000 0.436 159 K N 4.417 124.842 120.400 0.041 0.000 2.375 159 K HA 0.686 5.004 4.320 -0.003 0.000 0.249 159 K C -1.267 175.353 176.600 0.033 0.000 0.942 159 K CA -0.796 55.530 56.287 0.064 0.000 0.806 159 K CB 2.686 35.215 32.500 0.048 0.000 1.227 159 K HN 0.453 nan 8.250 nan 0.000 0.430 160 L N 2.085 123.350 121.223 0.070 0.000 2.349 160 L HA 0.544 4.883 4.340 -0.003 0.000 0.275 160 L C 0.034 177.007 176.870 0.171 0.000 1.115 160 L CA -0.244 54.613 54.840 0.028 0.000 0.820 160 L CB 1.148 43.219 42.059 0.021 0.000 1.135 160 L HN 0.807 nan 8.230 nan 0.000 0.445 161 A N 1.684 124.577 122.820 0.122 0.000 2.524 161 A HA 0.482 4.800 4.320 -0.003 0.000 0.286 161 A C -0.465 177.255 177.584 0.226 0.000 1.203 161 A CA -0.493 51.673 52.037 0.214 0.000 0.736 161 A CB 1.073 20.125 19.000 0.087 0.000 1.322 161 A HN 0.779 nan 8.150 nan 0.000 0.424 162 D N -1.001 119.520 120.400 0.203 0.000 2.904 162 D HA -0.174 4.464 4.640 -0.003 0.000 0.231 162 D C 0.170 176.479 176.300 0.015 0.000 1.185 162 D CA 1.062 55.121 54.000 0.100 0.000 0.783 162 D CB -1.287 39.521 40.800 0.013 0.000 0.961 162 D HN 0.473 nan 8.370 nan 0.000 0.409 163 F N 0.405 120.215 119.950 -0.233 0.000 2.113 163 F HA 0.019 4.544 4.527 -0.002 0.000 0.297 163 F C 2.853 178.458 175.800 -0.324 0.000 1.103 163 F CA 0.946 58.631 58.000 -0.524 0.000 1.248 163 F CB -0.535 38.250 39.000 -0.359 0.000 0.999 163 F HN 0.461 nan 8.300 nan 0.000 0.475 164 G N 0.195 108.999 108.800 0.007 0.000 3.306 164 G HA2 -0.441 3.518 3.960 -0.003 0.000 0.227 164 G HA3 -0.441 3.518 3.960 -0.003 0.000 0.227 164 G C 1.024 175.907 174.900 -0.029 0.000 1.373 164 G CA 1.450 46.520 45.100 -0.049 0.000 1.260 164 G HN 0.737 nan 8.290 nan 0.000 0.633 165 V N -2.575 117.319 119.914 -0.034 0.000 2.988 165 V HA 0.836 4.955 4.120 -0.003 0.000 0.356 165 V C 0.854 176.944 176.094 -0.006 0.000 1.380 165 V CA 0.116 62.410 62.300 -0.009 0.000 1.184 165 V CB 0.055 31.875 31.823 -0.005 0.000 1.204 165 V HN 1.558 nan 8.190 nan 0.000 0.530 166 A N 0.864 123.686 122.820 0.004 0.000 2.488 166 A HA 0.672 4.991 4.320 -0.003 0.000 0.249 166 A C 0.841 178.468 177.584 0.071 0.000 1.083 166 A CA 0.679 52.752 52.037 0.061 0.000 0.768 166 A CB 0.016 19.184 19.000 0.279 0.000 1.017 166 A HN 1.022 nan 8.150 nan 0.000 0.496 167 G N 0.297 109.149 108.800 0.086 0.000 2.437 167 G HA2 0.509 4.467 3.960 -0.003 0.000 0.319 167 G HA3 0.509 4.467 3.960 -0.003 0.000 0.319 167 G C -0.492 174.433 174.900 0.042 0.000 1.158 167 G CA -0.361 44.771 45.100 0.053 0.000 0.899 167 G HN 0.802 nan 8.290 nan 0.000 0.502 168 Q N 0.619 120.421 119.800 0.004 0.000 2.347 168 Q HA 0.405 4.744 4.340 -0.003 0.000 0.265 168 Q C -0.795 175.187 176.000 -0.029 0.000 1.024 168 Q CA -0.366 55.435 55.803 -0.004 0.000 0.731 168 Q CB 1.092 29.823 28.738 -0.011 0.000 1.245 168 Q HN 0.404 nan 8.270 nan 0.000 0.472 169 L N 4.376 125.581 121.223 -0.031 0.000 2.387 169 L HA 0.355 4.693 4.340 -0.003 0.000 0.267 169 L C 0.157 177.004 176.870 -0.039 0.000 1.197 169 L CA -0.418 54.392 54.840 -0.051 0.000 1.070 169 L CB -0.406 41.619 42.059 -0.058 0.000 1.349 169 L HN 0.648 nan 8.230 nan 0.000 0.422 170 T N -3.780 110.752 114.554 -0.037 0.000 2.927 170 T HA 0.288 4.636 4.350 -0.003 0.000 0.281 170 T C 0.752 175.434 174.700 -0.030 0.000 0.998 170 T CA -0.735 61.347 62.100 -0.030 0.000 1.019 170 T CB 1.795 70.647 68.868 -0.026 0.000 1.061 170 T HN 0.416 nan 8.240 nan 0.000 0.518 171 D N 1.470 121.855 120.400 -0.024 0.000 3.818 171 D HA -0.305 4.333 4.640 -0.003 0.000 0.506 171 D C 1.810 178.096 176.300 -0.024 0.000 1.227 171 D CA 3.012 56.999 54.000 -0.022 0.000 1.422 171 D CB -1.108 39.681 40.800 -0.018 0.000 0.651 171 D HN 0.899 nan 8.370 nan 0.000 0.626 172 T N -2.805 111.734 114.554 -0.024 0.000 3.219 172 T HA 0.112 4.461 4.350 -0.003 0.000 0.249 172 T C 0.191 174.872 174.700 -0.032 0.000 1.099 172 T CA -0.079 62.006 62.100 -0.025 0.000 0.988 172 T CB -0.008 68.847 68.868 -0.021 0.000 0.999 172 T HN 0.237 nan 8.240 nan 0.000 0.550 173 Q N 0.215 119.991 119.800 -0.039 0.000 3.550 173 Q HA 0.394 4.733 4.340 -0.003 0.000 0.206 173 Q C 0.255 176.217 176.000 -0.063 0.000 0.891 173 Q CA -0.206 55.566 55.803 -0.053 0.000 0.737 173 Q CB 1.076 29.781 28.738 -0.055 0.000 1.417 173 Q HN 0.375 nan 8.270 nan 0.000 0.460 174 I N 0.379 120.913 120.570 -0.060 0.000 2.676 174 I HA -0.184 3.984 4.170 -0.003 0.000 0.259 174 I C 0.137 176.201 176.117 -0.088 0.000 1.194 174 I CA 1.356 62.618 61.300 -0.062 0.000 1.473 174 I CB 0.153 38.125 38.000 -0.047 0.000 1.096 174 I HN 0.246 nan 8.210 nan 0.000 0.443 175 K N 0.218 120.551 120.400 -0.111 0.000 2.385 175 K HA 0.629 4.947 4.320 -0.003 0.000 0.248 175 K C -0.661 175.788 176.600 -0.251 0.000 0.955 175 K CA -0.851 55.334 56.287 -0.171 0.000 0.816 175 K CB 1.422 33.844 32.500 -0.129 0.000 1.250 175 K HN -0.255 nan 8.250 nan 0.000 0.434 176 R N 1.095 121.309 120.500 -0.477 0.000 2.778 176 R HA 0.527 4.865 4.340 -0.003 0.000 0.277 176 R C -0.521 175.387 176.300 -0.653 0.000 0.977 176 R CA -0.825 54.910 56.100 -0.607 0.000 0.950 176 R CB 1.258 31.058 30.300 -0.833 0.000 1.165 176 R HN 0.832 nan 8.270 nan 0.000 0.474 180 V N 4.607 124.348 119.914 -0.288 0.000 3.049 180 V HA 1.011 5.130 4.120 -0.003 0.000 0.309 180 V C 0.124 176.066 176.094 -0.254 0.000 1.148 180 V CA 0.072 62.272 62.300 -0.166 0.000 0.990 180 V CB 1.756 33.580 31.823 0.001 0.000 1.039 180 V HN 1.367 nan 8.190 nan 0.000 0.430 181 G N 2.744 111.463 108.800 -0.135 0.000 2.318 181 G HA2 0.123 4.081 3.960 -0.003 0.000 0.367 181 G HA3 0.123 4.081 3.960 -0.003 0.000 0.367 181 G C -0.616 174.262 174.900 -0.038 0.000 1.260 181 G CA -0.177 44.869 45.100 -0.091 0.000 1.055 181 G HN 0.889 nan 8.290 nan 0.000 0.484 182 T N 2.981 117.563 114.554 0.047 0.000 2.791 182 T HA 0.621 4.970 4.350 -0.003 0.000 0.288 182 T C -0.737 174.070 174.700 0.180 0.000 0.999 182 T CA -0.464 61.728 62.100 0.153 0.000 0.952 182 T CB 2.422 71.461 68.868 0.285 0.000 0.938 182 T HN 0.572 nan 8.240 nan 0.000 0.444 183 P HA -0.305 nan 4.420 nan 0.000 0.222 183 P C 1.237 178.465 177.300 -0.120 0.000 1.147 183 P CA 1.886 64.888 63.100 -0.163 0.000 0.958 183 P CB -0.117 31.371 31.700 -0.354 0.000 0.788 184 F N -1.924 118.074 119.950 0.079 0.000 2.184 184 F HA -0.146 4.380 4.527 -0.002 0.000 0.301 184 F C 2.580 178.289 175.800 -0.151 0.000 1.076 184 F CA 0.984 58.885 58.000 -0.165 0.000 1.295 184 F CB -1.077 37.532 39.000 -0.653 0.000 1.026 184 F HN 0.045 nan 8.300 nan 0.000 0.494 185 W N -0.589 120.844 121.300 0.222 0.000 3.220 185 W HA 0.285 4.943 4.660 -0.003 0.000 0.328 185 W C 0.198 176.832 176.519 0.191 0.000 1.205 185 W CA -0.242 57.218 57.345 0.191 0.000 1.773 185 W CB -0.314 29.215 29.460 0.114 0.000 1.086 185 W HN -0.068 nan 8.180 nan 0.000 0.622 186 M N 0.793 120.540 119.600 0.245 0.000 2.217 186 M HA 0.324 4.802 4.480 -0.003 0.000 0.354 186 M C 0.751 176.929 176.300 -0.203 0.000 1.225 186 M CA -0.106 55.195 55.300 0.002 0.000 1.137 186 M CB 0.941 33.431 32.600 -0.183 0.000 1.576 186 M HN -0.237 nan 8.290 nan 0.000 0.461 187 A N 5.603 128.157 122.820 -0.444 0.000 2.483 187 A HA 0.246 4.565 4.320 -0.003 0.000 0.238 187 A C -1.397 175.688 177.584 -0.832 0.000 1.070 187 A CA -1.160 50.237 52.037 -1.066 0.000 0.770 187 A CB -0.447 18.180 19.000 -0.621 0.000 1.008 187 A HN 0.690 nan 8.150 nan 0.000 0.497 188 P HA -0.228 nan 4.420 nan 0.000 0.216 188 P C 1.021 178.121 177.300 -0.333 0.000 1.150 188 P CA 1.705 64.481 63.100 -0.540 0.000 0.837 188 P CB 0.064 31.450 31.700 -0.523 0.000 0.786 189 E N 0.368 120.367 120.200 -0.336 0.000 2.208 189 E HA -0.063 4.285 4.350 -0.003 0.000 0.193 189 E C 1.966 178.459 176.600 -0.178 0.000 0.988 189 E CA 0.820 57.109 56.400 -0.186 0.000 0.828 189 E CB -1.427 28.199 29.700 -0.124 0.000 0.763 189 E HN 0.098 nan 8.360 nan 0.000 0.478 190 V N 1.767 121.454 119.914 -0.380 0.000 2.358 190 V HA -0.207 3.912 4.120 -0.003 0.000 0.246 190 V C 2.595 178.554 176.094 -0.225 0.000 1.047 190 V CA 1.508 63.511 62.300 -0.494 0.000 1.035 190 V CB -0.431 30.941 31.823 -0.752 0.000 0.658 190 V HN 0.180 nan 8.190 nan 0.000 0.452 191 I N -0.347 120.119 120.570 -0.174 0.000 2.179 191 I HA -0.179 3.989 4.170 -0.003 0.000 0.242 191 I C 2.165 178.425 176.117 0.239 0.000 1.088 191 I CA 1.218 62.607 61.300 0.149 0.000 1.357 191 I CB -0.358 37.688 38.000 0.077 0.000 1.051 191 I HN 0.180 nan 8.210 nan 0.000 0.409 192 K N 1.059 121.500 120.400 0.068 0.000 2.555 192 K HA -0.032 4.287 4.320 -0.003 0.000 0.193 192 K C 0.450 177.101 176.600 0.086 0.000 1.032 192 K CA 0.316 56.639 56.287 0.059 0.000 1.004 192 K CB -0.549 31.953 32.500 0.002 0.000 0.804 192 K HN 0.412 nan 8.250 nan 0.000 0.496 193 Q N 0.114 120.000 119.800 0.144 0.000 2.437 193 Q HA -0.185 4.153 4.340 -0.003 0.000 0.274 193 Q C -0.488 175.592 176.000 0.134 0.000 1.165 193 Q CA 0.355 56.264 55.803 0.177 0.000 0.925 193 Q CB -1.665 27.180 28.738 0.178 0.000 1.327 193 Q HN 0.128 nan 8.270 nan 0.000 0.505 194 S N -0.332 115.433 115.700 0.108 0.000 2.608 194 S HA 0.460 4.929 4.470 -0.003 0.000 0.261 194 S C 0.437 175.110 174.600 0.122 0.000 1.314 194 S CA -0.167 58.079 58.200 0.076 0.000 0.992 194 S CB 0.844 64.064 63.200 0.034 0.000 0.935 194 S HN 0.478 nan 8.310 nan 0.000 0.564 195 A N 1.358 124.205 122.820 0.045 0.000 2.454 195 A HA 0.517 4.836 4.320 -0.003 0.000 0.260 195 A C -0.464 177.151 177.584 0.051 0.000 1.106 195 A CA -0.107 51.923 52.037 -0.012 0.000 0.780 195 A CB -0.637 18.337 19.000 -0.043 0.000 1.044 195 A HN 0.759 nan 8.150 nan 0.000 0.498 196 Y N 0.606 120.877 120.300 -0.048 0.000 2.644 196 Y HA 0.800 5.348 4.550 -0.003 0.000 0.338 196 Y C -0.515 175.353 175.900 -0.054 0.000 1.119 196 Y CA -1.005 57.059 58.100 -0.059 0.000 1.060 196 Y CB 1.367 39.786 38.460 -0.068 0.000 1.294 196 Y HN 0.652 nan 8.280 nan 0.000 0.472 197 D N -1.118 119.399 120.400 0.196 0.000 3.703 197 D HA 0.148 4.787 4.640 -0.003 0.000 0.315 197 D C 0.905 177.242 176.300 0.061 0.000 1.464 197 D CA 0.176 54.209 54.000 0.056 0.000 0.982 197 D CB -0.127 40.647 40.800 -0.044 0.000 1.391 197 D HN 0.604 nan 8.370 nan 0.000 0.625 198 S N -0.615 115.003 115.700 -0.136 0.000 2.423 198 S HA -0.226 4.243 4.470 -0.003 0.000 0.238 198 S C 1.446 175.935 174.600 -0.184 0.000 1.028 198 S CA 0.934 58.878 58.200 -0.425 0.000 1.000 198 S CB -0.539 62.033 63.200 -1.046 0.000 0.797 198 S HN 0.353 nan 8.310 nan 0.000 0.487 199 K N 1.898 122.264 120.400 -0.056 0.000 2.209 199 K HA 0.191 4.510 4.320 -0.003 0.000 0.204 199 K C 2.393 179.043 176.600 0.084 0.000 1.048 199 K CA 1.155 57.459 56.287 0.029 0.000 0.940 199 K CB -1.191 31.328 32.500 0.032 0.000 0.729 199 K HN 0.555 nan 8.250 nan 0.000 0.451 200 A N 1.818 124.677 122.820 0.064 0.000 1.933 200 A HA -0.185 4.134 4.320 -0.003 0.000 0.218 200 A C 1.730 179.384 177.584 0.116 0.000 1.175 200 A CA 1.818 53.860 52.037 0.008 0.000 0.628 200 A CB -0.353 18.544 19.000 -0.172 0.000 0.814 200 A HN 0.170 nan 8.150 nan 0.000 0.444 201 D N -0.067 120.425 120.400 0.154 0.000 2.178 201 D HA -0.103 4.536 4.640 -0.003 0.000 0.201 201 D C 1.806 178.224 176.300 0.198 0.000 0.980 201 D CA 0.788 54.911 54.000 0.206 0.000 0.842 201 D CB -0.155 40.852 40.800 0.346 0.000 0.948 201 D HN 0.371 nan 8.370 nan 0.000 0.472 202 I N 0.063 120.752 120.570 0.197 0.000 2.353 202 I HA -0.189 3.980 4.170 -0.003 0.000 0.248 202 I C 2.359 178.558 176.117 0.136 0.000 1.119 202 I CA 0.582 61.966 61.300 0.141 0.000 1.417 202 I CB -1.040 37.025 38.000 0.108 0.000 1.078 202 I HN 0.274 nan 8.210 nan 0.000 0.421 203 W N 2.391 123.693 121.300 0.003 0.000 2.355 203 W HA -0.211 4.448 4.660 -0.001 0.000 0.309 203 W C 2.503 179.036 176.519 0.023 0.000 1.206 203 W CA 1.774 59.116 57.345 -0.006 0.000 1.284 203 W CB -0.438 29.009 29.460 -0.022 0.000 1.145 203 W HN 0.077 nan 8.180 nan 0.000 0.502 204 S N 1.440 117.352 115.700 0.352 0.000 2.370 204 S HA -0.255 4.213 4.470 -0.003 0.000 0.226 204 S C 1.769 176.452 174.600 0.138 0.000 1.033 204 S CA 1.681 60.049 58.200 0.281 0.000 1.011 204 S CB -0.874 62.465 63.200 0.230 0.000 0.852 204 S HN 0.304 nan 8.310 nan 0.000 0.457 205 L N 1.900 123.171 121.223 0.080 0.000 2.079 205 L HA -0.019 4.319 4.340 -0.003 0.000 0.210 205 L C 2.206 179.093 176.870 0.028 0.000 1.081 205 L CA 1.918 56.791 54.840 0.054 0.000 0.752 205 L CB -1.126 40.973 42.059 0.065 0.000 0.896 205 L HN 0.304 nan 8.230 nan 0.000 0.433 206 G N -0.182 108.567 108.800 -0.085 0.000 2.418 206 G HA2 -0.203 3.756 3.960 -0.003 0.000 0.217 206 G HA3 -0.203 3.756 3.960 -0.003 0.000 0.217 206 G C 1.498 176.263 174.900 -0.225 0.000 1.158 206 G CA 0.887 45.875 45.100 -0.186 0.000 0.771 206 G HN 0.362 nan 8.290 nan 0.000 0.545 207 I N 1.581 121.998 120.570 -0.255 0.000 2.315 207 I HA -0.101 4.068 4.170 -0.003 0.000 0.248 207 I C 2.762 178.859 176.117 -0.032 0.000 1.117 207 I CA 1.369 62.548 61.300 -0.202 0.000 1.404 207 I CB -1.443 36.473 38.000 -0.140 0.000 1.071 207 I HN 0.109 nan 8.210 nan 0.000 0.419 208 T N 1.210 115.833 114.554 0.115 0.000 2.951 208 T HA 0.001 4.350 4.350 -0.003 0.000 0.268 208 T C 2.065 176.764 174.700 -0.003 0.000 1.073 208 T CA 1.139 63.327 62.100 0.146 0.000 1.134 208 T CB -0.112 68.815 68.868 0.099 0.000 0.884 208 T HN 0.429 nan 8.240 nan 0.000 0.479 209 A N 1.309 124.098 122.820 -0.052 0.000 1.898 209 A HA 0.027 4.346 4.320 -0.003 0.000 0.216 209 A C 2.232 179.684 177.584 -0.221 0.000 1.181 209 A CA 1.027 52.981 52.037 -0.139 0.000 0.620 209 A CB -0.688 18.255 19.000 -0.095 0.000 0.819 209 A HN 0.507 nan 8.150 nan 0.000 0.442 210 I N -0.540 119.898 120.570 -0.220 0.000 2.315 210 I HA -0.239 3.930 4.170 -0.003 0.000 0.248 210 I C 2.548 178.532 176.117 -0.222 0.000 1.117 210 I CA 1.688 62.824 61.300 -0.273 0.000 1.404 210 I CB -0.236 37.600 38.000 -0.274 0.000 1.071 210 I HN 0.552 nan 8.210 nan 0.000 0.419 211 E N 1.362 121.479 120.200 -0.139 0.000 2.150 211 E HA -0.202 4.147 4.350 -0.003 0.000 0.193 211 E C 2.278 178.830 176.600 -0.079 0.000 0.985 211 E CA 1.012 57.367 56.400 -0.075 0.000 0.814 211 E CB 0.042 29.796 29.700 0.091 0.000 0.752 211 E HN 0.493 nan 8.360 nan 0.000 0.466 212 L N 0.012 121.176 121.223 -0.098 0.000 2.240 212 L HA -0.004 4.335 4.340 -0.003 0.000 0.211 212 L C 2.448 179.242 176.870 -0.127 0.000 1.106 212 L CA 0.790 55.570 54.840 -0.101 0.000 0.793 212 L CB -0.138 41.860 42.059 -0.102 0.000 0.927 212 L HN 0.177 nan 8.230 nan 0.000 0.446 213 A N -0.673 122.021 122.820 -0.210 0.000 1.984 213 A HA 0.033 4.351 4.320 -0.003 0.000 0.214 213 A C 2.194 179.687 177.584 -0.151 0.000 1.173 213 A CA 0.543 52.413 52.037 -0.279 0.000 0.673 213 A CB 0.050 18.625 19.000 -0.707 0.000 0.830 213 A HN 0.182 nan 8.150 nan 0.000 0.453 214 R N -1.909 118.498 120.500 -0.155 0.000 2.404 214 R HA 0.226 4.564 4.340 -0.003 0.000 0.237 214 R C 1.271 177.527 176.300 -0.074 0.000 0.907 214 R CA 0.860 56.915 56.100 -0.075 0.000 1.063 214 R CB 0.475 30.712 30.300 -0.106 0.000 1.134 214 R HN 0.724 nan 8.270 nan 0.000 0.529 215 G N 1.019 109.767 108.800 -0.087 0.000 2.241 215 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.244 215 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.244 215 G C 0.063 174.916 174.900 -0.080 0.000 0.998 215 G CA 0.146 45.200 45.100 -0.077 0.000 0.621 215 G HN 0.301 nan 8.290 nan 0.000 0.519 216 E N 0.070 120.198 120.200 -0.120 0.000 2.430 216 E HA 0.434 4.783 4.350 -0.003 0.000 0.279 216 E C -2.919 173.517 176.600 -0.273 0.000 1.003 216 E CA -1.443 54.852 56.400 -0.174 0.000 0.801 216 E CB 2.962 32.535 29.700 -0.212 0.000 1.313 216 E HN 0.170 nan 8.360 nan 0.000 0.459 217 P HA 0.355 nan 4.420 nan 0.000 0.278 217 P C -2.639 174.372 177.300 -0.481 0.000 1.266 217 P CA -1.723 61.026 63.100 -0.585 0.000 0.807 217 P CB -0.303 30.722 31.700 -1.125 0.000 1.094 218 P HA 0.025 nan 4.420 nan 0.000 0.269 218 P C -0.047 177.027 177.300 -0.376 0.000 1.209 218 P CA 0.770 63.585 63.100 -0.475 0.000 0.776 218 P CB -0.304 31.032 31.700 -0.608 0.000 0.876 219 H N -0.459 118.547 119.070 -0.106 0.000 3.080 219 H HA -0.147 4.408 4.556 -0.002 0.000 0.254 219 H C 1.143 176.421 175.328 -0.084 0.000 1.179 219 H CA 1.101 57.129 56.048 -0.033 0.000 1.144 219 H CB -2.310 27.495 29.762 0.073 0.000 1.261 219 H HN 0.526 nan 8.280 nan 0.000 0.333 220 S N -0.217 115.325 115.700 -0.262 0.000 2.500 220 S HA -0.098 4.371 4.470 -0.003 0.000 0.239 220 S C 1.449 175.879 174.600 -0.283 0.000 0.989 220 S CA 1.186 59.013 58.200 -0.622 0.000 0.951 220 S CB 0.279 63.115 63.200 -0.607 0.000 0.759 220 S HN 0.358 nan 8.310 nan 0.000 0.523 221 E N 0.537 120.689 120.200 -0.080 0.000 2.481 221 E HA 0.357 4.706 4.350 -0.003 0.000 0.198 221 E C 0.284 176.924 176.600 0.067 0.000 1.027 221 E CA -0.070 56.323 56.400 -0.012 0.000 0.900 221 E CB 0.146 29.839 29.700 -0.012 0.000 0.993 221 E HN 0.569 nan 8.360 nan 0.000 0.482 222 L N 0.601 121.899 121.223 0.125 0.000 2.421 222 L HA 0.258 4.596 4.340 -0.003 0.000 0.263 222 L C 0.729 177.703 176.870 0.173 0.000 1.122 222 L CA -0.816 54.102 54.840 0.130 0.000 0.804 222 L CB 0.421 42.522 42.059 0.071 0.000 1.150 222 L HN 0.016 nan 8.230 nan 0.000 0.457 223 H N 2.007 121.115 119.070 0.064 0.000 2.848 223 H HA 0.050 4.604 4.556 -0.003 0.000 0.341 223 H C -1.830 173.498 175.328 -0.000 0.000 1.060 223 H CA -0.841 55.241 56.048 0.056 0.000 1.444 223 H CB 1.133 30.916 29.762 0.035 0.000 1.446 223 H HN 0.264 nan 8.280 nan 0.000 0.583 224 P HA -0.280 nan 4.420 nan 0.000 0.216 224 P C 1.643 178.919 177.300 -0.040 0.000 1.154 224 P CA 1.660 64.605 63.100 -0.259 0.000 0.865 224 P CB 0.051 31.565 31.700 -0.310 0.000 0.789 225 M N -1.198 118.575 119.600 0.288 0.000 2.159 225 M HA -0.202 4.277 4.480 -0.003 0.000 0.263 225 M C 1.822 178.175 176.300 0.088 0.000 1.063 225 M CA 1.838 57.258 55.300 0.200 0.000 1.110 225 M CB -0.217 32.510 32.600 0.212 0.000 1.374 225 M HN -0.152 nan 8.290 nan 0.000 0.411 226 K N -0.696 119.723 120.400 0.031 0.000 2.025 226 K HA -0.101 4.217 4.320 -0.003 0.000 0.207 226 K C 1.676 177.859 176.600 -0.695 0.000 1.049 226 K CA 1.405 57.514 56.287 -0.296 0.000 0.933 226 K CB -0.254 32.109 32.500 -0.229 0.000 0.714 226 K HN 0.209 nan 8.250 nan 0.000 0.438 227 V N 2.245 121.920 119.914 -0.400 0.000 2.453 227 V HA -0.251 3.868 4.120 -0.003 0.000 0.252 227 V C 2.162 178.073 176.094 -0.305 0.000 1.068 227 V CA 1.511 63.565 62.300 -0.411 0.000 1.070 227 V CB -0.525 31.125 31.823 -0.288 0.000 0.664 227 V HN 0.327 nan 8.190 nan 0.000 0.461 228 L N -0.368 120.752 121.223 -0.173 0.000 2.131 228 L HA -0.174 4.164 4.340 -0.003 0.000 0.210 228 L C 2.342 179.223 176.870 0.019 0.000 1.092 228 L CA 1.883 56.709 54.840 -0.023 0.000 0.759 228 L CB -0.431 41.661 42.059 0.055 0.000 0.903 228 L HN 0.625 nan 8.230 nan 0.000 0.435 229 F N -2.527 117.402 119.950 -0.035 0.000 2.656 229 F HA 0.147 4.672 4.527 -0.002 0.000 0.291 229 F C 1.833 177.607 175.800 -0.043 0.000 1.122 229 F CA 0.103 58.082 58.000 -0.035 0.000 1.427 229 F CB -0.743 38.236 39.000 -0.035 0.000 1.125 229 F HN -0.190 nan 8.300 nan 0.000 0.583 230 L N 0.614 121.554 121.223 -0.471 0.000 2.072 230 L HA -0.094 4.245 4.340 -0.003 0.000 0.205 230 L C 2.480 179.313 176.870 -0.062 0.000 1.079 230 L CA 1.214 55.871 54.840 -0.306 0.000 0.752 230 L CB -0.601 41.078 42.059 -0.634 0.000 0.906 230 L HN 0.154 nan 8.230 nan 0.000 0.436 231 I N -0.121 120.418 120.570 -0.052 0.000 2.179 231 I HA -0.209 3.960 4.170 -0.003 0.000 0.242 231 I C -0.393 175.727 176.117 0.005 0.000 1.088 231 I CA 1.496 62.823 61.300 0.045 0.000 1.357 231 I CB -1.319 36.694 38.000 0.022 0.000 1.051 231 I HN 0.225 nan 8.210 nan 0.000 0.409 232 P HA -0.108 nan 4.420 nan 0.000 0.220 232 P C 1.450 178.767 177.300 0.030 0.000 1.152 232 P CA 1.174 64.261 63.100 -0.022 0.000 0.812 232 P CB 0.040 31.733 31.700 -0.012 0.000 0.792 233 K N -0.384 120.060 120.400 0.074 0.000 1.973 233 K HA -0.048 4.270 4.320 -0.003 0.000 0.210 233 K C 0.641 177.295 176.600 0.091 0.000 1.045 233 K CA 0.981 57.327 56.287 0.098 0.000 0.937 233 K CB -0.362 32.246 32.500 0.179 0.000 0.721 233 K HN 0.020 nan 8.250 nan 0.000 0.438 234 N N 1.666 120.429 118.700 0.106 0.000 2.340 234 N HA -0.022 4.717 4.740 -0.003 0.000 0.236 234 N C -0.295 175.287 175.510 0.120 0.000 1.296 234 N CA -0.028 53.091 53.050 0.114 0.000 0.896 234 N CB 0.064 38.633 38.487 0.137 0.000 1.127 234 N HN 0.177 nan 8.380 nan 0.000 0.442 235 N N 1.218 119.984 118.700 0.110 0.000 2.415 235 N HA 0.182 4.920 4.740 -0.003 0.000 0.248 235 N C -2.231 173.365 175.510 0.143 0.000 1.271 235 N CA -0.707 52.408 53.050 0.109 0.000 0.913 235 N CB -0.210 38.324 38.487 0.078 0.000 1.129 235 N HN 0.388 nan 8.380 nan 0.000 0.444 236 P HA 0.155 nan 4.420 nan 0.000 0.268 236 P C -2.481 174.839 177.300 0.032 0.000 1.208 236 P CA -0.617 62.593 63.100 0.184 0.000 0.777 236 P CB -0.448 31.341 31.700 0.150 0.000 0.875 237 P HA 0.188 nan 4.420 nan 0.000 0.272 237 P C -0.199 177.004 177.300 -0.162 0.000 1.230 237 P CA 0.171 63.189 63.100 -0.137 0.000 0.788 237 P CB 0.287 31.847 31.700 -0.234 0.000 0.949 238 T N -1.307 113.162 114.554 -0.141 0.000 2.901 238 T HA 0.542 4.891 4.350 -0.003 0.000 0.293 238 T C -0.800 173.813 174.700 -0.146 0.000 1.084 238 T CA -0.952 61.070 62.100 -0.130 0.000 1.008 238 T CB 0.820 69.641 68.868 -0.077 0.000 1.170 238 T HN 0.191 nan 8.240 nan 0.000 0.509 239 L N 1.742 122.876 121.223 -0.149 0.000 2.278 239 L HA 0.467 4.806 4.340 -0.003 0.000 0.287 239 L C -0.189 176.643 176.870 -0.063 0.000 1.072 239 L CA -0.004 54.737 54.840 -0.166 0.000 0.819 239 L CB -0.093 41.811 42.059 -0.257 0.000 1.176 239 L HN 0.734 nan 8.230 nan 0.000 0.435 240 E N 3.931 124.114 120.200 -0.029 0.000 2.204 240 E HA 0.781 5.129 4.350 -0.003 0.000 0.276 240 E C 0.092 176.775 176.600 0.137 0.000 0.974 240 E CA -0.316 56.102 56.400 0.031 0.000 0.815 240 E CB 1.420 31.118 29.700 -0.003 0.000 1.119 240 E HN 0.931 nan 8.360 nan 0.000 0.393 241 G N 2.164 111.030 108.800 0.110 0.000 2.343 241 G HA2 -0.189 3.770 3.960 -0.003 0.000 0.562 241 G HA3 -0.189 3.770 3.960 -0.003 0.000 0.562 241 G C -1.011 173.843 174.900 -0.076 0.000 1.269 241 G CA -1.021 44.110 45.100 0.052 0.000 1.011 241 G HN 0.465 nan 8.290 nan 0.000 0.498 242 N N 0.590 119.078 118.700 -0.354 0.000 3.124 242 N HA 0.502 5.240 4.740 -0.003 0.000 0.284 242 N C -0.906 174.259 175.510 -0.574 0.000 1.209 242 N CA 0.019 52.853 53.050 -0.360 0.000 1.149 242 N CB -0.693 37.626 38.487 -0.281 0.000 1.434 242 N HN 0.445 nan 8.380 nan 0.000 0.529 243 Y N -0.749 119.521 120.300 -0.050 0.000 2.549 243 Y HA 0.361 4.909 4.550 -0.002 0.000 0.339 243 Y C 1.001 176.877 175.900 -0.039 0.000 1.053 243 Y CA -1.195 56.870 58.100 -0.058 0.000 1.105 243 Y CB 1.130 39.526 38.460 -0.107 0.000 1.258 243 Y HN 0.188 nan 8.280 nan 0.000 0.478 244 S N 0.569 116.353 115.700 0.139 0.000 2.573 244 S HA 0.052 4.521 4.470 -0.003 0.000 0.277 244 S C 1.180 175.829 174.600 0.083 0.000 1.346 244 S CA -0.431 57.830 58.200 0.103 0.000 1.034 244 S CB 1.110 64.398 63.200 0.148 0.000 0.879 244 S HN 0.883 nan 8.310 nan 0.000 0.528 245 K N 1.907 122.352 120.400 0.075 0.000 2.020 245 K HA -0.087 4.232 4.320 -0.003 0.000 0.212 245 K C -1.000 175.658 176.600 0.097 0.000 1.050 245 K CA 1.802 58.130 56.287 0.068 0.000 0.929 245 K CB -1.366 31.171 32.500 0.061 0.000 0.714 245 K HN 0.508 nan 8.250 nan 0.000 0.443 246 P HA -0.166 nan 4.420 nan 0.000 0.216 246 P C 1.237 178.643 177.300 0.176 0.000 1.150 246 P CA 0.842 64.114 63.100 0.288 0.000 0.837 246 P CB 0.002 31.929 31.700 0.379 0.000 0.786 247 L N 0.330 121.483 121.223 -0.117 0.000 1.994 247 L HA -0.130 4.208 4.340 -0.003 0.000 0.208 247 L C 1.963 178.625 176.870 -0.347 0.000 1.071 247 L CA 2.019 56.427 54.840 -0.720 0.000 0.745 247 L CB -1.303 40.244 42.059 -0.853 0.000 0.892 247 L HN -0.184 nan 8.230 nan 0.000 0.431 248 K N -0.455 119.848 120.400 -0.162 0.000 2.103 248 K HA -0.194 4.125 4.320 -0.003 0.000 0.207 248 K C 1.961 178.528 176.600 -0.054 0.000 1.048 248 K CA 1.858 58.084 56.287 -0.102 0.000 0.930 248 K CB -0.173 32.307 32.500 -0.034 0.000 0.716 248 K HN 0.509 nan 8.250 nan 0.000 0.444 249 E N -0.104 120.108 120.200 0.019 0.000 2.152 249 E HA -0.146 4.202 4.350 -0.003 0.000 0.192 249 E C 1.764 178.372 176.600 0.012 0.000 0.983 249 E CA 0.602 57.046 56.400 0.073 0.000 0.818 249 E CB -0.084 29.723 29.700 0.178 0.000 0.758 249 E HN 0.221 nan 8.360 nan 0.000 0.467 250 F N 1.311 121.076 119.950 -0.309 0.000 2.102 250 F HA -0.216 4.309 4.527 -0.003 0.000 0.298 250 F C 2.081 177.663 175.800 -0.364 0.000 1.105 250 F CA 1.061 58.677 58.000 -0.640 0.000 1.239 250 F CB -0.277 38.326 39.000 -0.662 0.000 0.991 250 F HN -0.220 nan 8.300 nan 0.000 0.474 251 V N 0.636 120.541 119.914 -0.014 0.000 2.343 251 V HA -0.303 3.815 4.120 -0.003 0.000 0.247 251 V C 2.256 178.231 176.094 -0.198 0.000 1.051 251 V CA 2.377 64.611 62.300 -0.110 0.000 1.036 251 V CB -0.694 31.028 31.823 -0.169 0.000 0.654 251 V HN 0.371 nan 8.190 nan 0.000 0.451 252 E N 0.116 120.228 120.200 -0.148 0.000 2.106 252 E HA -0.167 4.182 4.350 -0.003 0.000 0.192 252 E C 2.319 178.846 176.600 -0.122 0.000 0.984 252 E CA 1.174 57.502 56.400 -0.121 0.000 0.806 252 E CB -0.318 29.346 29.700 -0.059 0.000 0.750 252 E HN 0.611 nan 8.360 nan 0.000 0.458 253 A N 0.760 123.486 122.820 -0.156 0.000 1.902 253 A HA -0.199 4.119 4.320 -0.003 0.000 0.217 253 A C 2.383 179.865 177.584 -0.170 0.000 1.181 253 A CA 1.227 53.177 52.037 -0.146 0.000 0.623 253 A CB -0.760 18.127 19.000 -0.189 0.000 0.818 253 A HN 0.356 nan 8.150 nan 0.000 0.443 254 C N -0.857 118.274 119.300 -0.282 0.000 2.457 254 C HA 0.128 4.586 4.460 -0.003 0.000 0.278 254 C C 1.462 176.346 174.990 -0.176 0.000 1.309 254 C CA 0.052 58.930 59.018 -0.233 0.000 1.735 254 C CB -1.239 26.322 27.740 -0.300 0.000 1.992 254 C HN 0.502 nan 8.230 nan 0.000 0.493 255 L N 2.467 123.511 121.223 -0.297 0.000 2.648 255 L HA 0.212 4.550 4.340 -0.003 0.000 0.238 255 L C 0.096 176.969 176.870 0.005 0.000 1.316 255 L CA 0.082 54.645 54.840 -0.461 0.000 1.241 255 L CB -1.023 40.588 42.059 -0.747 0.000 1.499 255 L HN 0.413 nan 8.230 nan 0.000 0.411 256 N N 1.371 120.210 118.700 0.230 0.000 2.430 256 N HA 0.132 4.871 4.740 -0.003 0.000 0.292 256 N C 0.798 176.541 175.510 0.388 0.000 1.051 256 N CA -0.407 52.804 53.050 0.269 0.000 0.917 256 N CB 1.550 40.176 38.487 0.232 0.000 1.164 256 N HN 0.157 nan 8.380 nan 0.000 0.484 257 K N 1.018 121.593 120.400 0.291 0.000 2.209 257 K HA -0.128 4.190 4.320 -0.003 0.000 0.204 257 K C 0.071 176.672 176.600 0.002 0.000 1.048 257 K CA 0.860 57.227 56.287 0.134 0.000 0.940 257 K CB -0.034 32.512 32.500 0.076 0.000 0.729 257 K HN 0.559 nan 8.250 nan 0.000 0.451 258 E N 2.215 122.416 120.200 0.002 0.000 2.052 258 E HA 0.058 4.406 4.350 -0.003 0.000 0.283 258 E C -1.854 174.664 176.600 -0.137 0.000 1.071 258 E CA -2.542 53.742 56.400 -0.193 0.000 0.851 258 E CB 1.180 30.579 29.700 -0.502 0.000 1.066 258 E HN -0.124 nan 8.360 nan 0.000 0.396 259 P HA -0.210 nan 4.420 nan 0.000 0.216 259 P C 0.854 178.140 177.300 -0.024 0.000 1.150 259 P CA 1.329 64.406 63.100 -0.037 0.000 0.837 259 P CB 0.080 31.753 31.700 -0.045 0.000 0.786 260 S N -1.916 113.713 115.700 -0.119 0.000 2.547 260 S HA -0.043 4.425 4.470 -0.003 0.000 0.235 260 S C 1.409 176.127 174.600 0.196 0.000 0.980 260 S CA 0.470 58.655 58.200 -0.025 0.000 0.941 260 S CB -1.162 61.989 63.200 -0.081 0.000 0.763 260 S HN -0.073 nan 8.310 nan 0.000 0.532 261 F N 1.859 121.825 119.950 0.027 0.000 2.749 261 F HA 0.412 4.938 4.527 -0.002 0.000 0.300 261 F C 1.222 177.035 175.800 0.022 0.000 1.103 261 F CA -1.144 56.870 58.000 0.024 0.000 1.342 261 F CB -0.498 38.519 39.000 0.028 0.000 1.098 261 F HN 0.079 nan 8.300 nan 0.000 0.586 262 R N 2.029 122.651 120.500 0.204 0.000 2.441 262 R HA 0.235 4.574 4.340 -0.003 0.000 0.284 262 R C -2.233 174.116 176.300 0.082 0.000 1.070 262 R CA -1.570 54.600 56.100 0.117 0.000 1.047 262 R CB -0.116 30.249 30.300 0.108 0.000 1.016 262 R HN -0.077 nan 8.270 nan 0.000 0.477 263 P HA -0.002 nan 4.420 nan 0.000 0.274 263 P C -0.302 177.019 177.300 0.035 0.000 1.256 263 P CA -0.351 62.765 63.100 0.026 0.000 0.795 263 P CB 0.620 32.315 31.700 -0.008 0.000 1.038 264 T N -3.065 111.518 114.554 0.049 0.000 2.828 264 T HA 0.356 4.705 4.350 -0.003 0.000 0.290 264 T C 1.509 176.257 174.700 0.080 0.000 1.019 264 T CA -0.013 62.136 62.100 0.081 0.000 1.031 264 T CB 0.301 69.218 68.868 0.081 0.000 1.001 264 T HN 0.411 nan 8.240 nan 0.000 0.531 265 A N 0.728 123.624 122.820 0.126 0.000 1.972 265 A HA -0.026 4.293 4.320 -0.003 0.000 0.219 265 A C 2.335 179.956 177.584 0.062 0.000 1.169 265 A CA 1.829 53.914 52.037 0.080 0.000 0.635 265 A CB -0.894 18.136 19.000 0.050 0.000 0.810 265 A HN 0.991 nan 8.150 nan 0.000 0.446 266 K N -0.516 119.925 120.400 0.069 0.000 2.057 266 K HA -0.165 4.154 4.320 -0.003 0.000 0.207 266 K C 1.797 178.431 176.600 0.057 0.000 1.049 266 K CA 1.524 57.846 56.287 0.058 0.000 0.931 266 K CB -0.071 32.465 32.500 0.059 0.000 0.714 266 K HN 0.293 nan 8.250 nan 0.000 0.440 267 E N 0.811 121.043 120.200 0.055 0.000 2.106 267 E HA -0.121 4.228 4.350 -0.003 0.000 0.192 267 E C 1.993 178.637 176.600 0.074 0.000 0.984 267 E CA 0.798 57.230 56.400 0.053 0.000 0.806 267 E CB -0.094 29.630 29.700 0.040 0.000 0.750 267 E HN 0.375 nan 8.360 nan 0.000 0.458 268 L N 0.307 121.568 121.223 0.063 0.000 2.265 268 L HA -0.122 4.216 4.340 -0.003 0.000 0.215 268 L C 2.325 179.323 176.870 0.213 0.000 1.117 268 L CA 0.426 55.320 54.840 0.089 0.000 0.782 268 L CB -0.268 41.765 42.059 -0.043 0.000 0.914 268 L HN 0.102 nan 8.230 nan 0.000 0.441 269 L N -0.333 120.972 121.223 0.137 0.000 2.362 269 L HA -0.159 4.179 4.340 -0.003 0.000 0.219 269 L C 2.039 178.978 176.870 0.115 0.000 1.134 269 L CA 0.862 55.773 54.840 0.119 0.000 0.807 269 L CB -0.224 41.871 42.059 0.060 0.000 0.927 269 L HN 0.216 nan 8.230 nan 0.000 0.447 270 K N -1.818 118.651 120.400 0.115 0.000 2.374 270 K HA 0.091 4.410 4.320 -0.003 0.000 0.196 270 K C 0.489 177.153 176.600 0.105 0.000 1.023 270 K CA -0.124 56.212 56.287 0.082 0.000 1.103 270 K CB -0.209 32.320 32.500 0.048 0.000 0.848 270 K HN 0.216 nan 8.250 nan 0.000 0.528 271 H N 3.207 122.347 119.070 0.117 0.000 3.038 271 H HA -0.063 4.491 4.556 -0.003 0.000 0.338 271 H C 1.034 176.457 175.328 0.158 0.000 1.041 271 H CA 1.096 57.242 56.048 0.163 0.000 1.394 271 H CB 1.035 30.973 29.762 0.294 0.000 1.357 271 H HN 0.117 nan 8.280 nan 0.000 0.600 272 K N 4.050 124.350 120.400 -0.167 0.000 2.113 272 K HA -0.217 4.101 4.320 -0.003 0.000 0.208 272 K C 1.964 178.692 176.600 0.214 0.000 1.047 272 K CA 1.745 58.047 56.287 0.025 0.000 0.928 272 K CB -0.353 32.121 32.500 -0.042 0.000 0.716 272 K HN 0.410 nan 8.250 nan 0.000 0.446 273 F N 2.292 122.477 119.950 0.391 0.000 2.126 273 F HA -0.133 4.392 4.527 -0.003 0.000 0.299 273 F C 1.848 177.693 175.800 0.075 0.000 1.096 273 F CA 1.101 59.223 58.000 0.204 0.000 1.255 273 F CB -0.007 39.077 39.000 0.140 0.000 0.997 273 F HN -0.075 nan 8.300 nan 0.000 0.479 274 I N 0.138 120.713 120.570 0.010 0.000 2.233 274 I HA -0.255 3.914 4.170 -0.003 0.000 0.243 274 I C 2.540 178.562 176.117 -0.157 0.000 1.093 274 I CA 1.150 62.347 61.300 -0.171 0.000 1.380 274 I CB -1.487 36.562 38.000 0.080 0.000 1.067 274 I HN 0.210 nan 8.210 nan 0.000 0.413 275 L N 0.324 121.521 121.223 -0.042 0.000 2.043 275 L HA -0.223 4.115 4.340 -0.003 0.000 0.212 275 L C 2.702 179.517 176.870 -0.090 0.000 1.075 275 L CA 1.579 56.390 54.840 -0.049 0.000 0.752 275 L CB -0.599 41.452 42.059 -0.013 0.000 0.891 275 L HN 0.239 nan 8.230 nan 0.000 0.432 276 R N -0.378 120.055 120.500 -0.111 0.000 2.200 276 R HA -0.015 4.323 4.340 -0.003 0.000 0.208 276 R C 1.335 177.527 176.300 -0.180 0.000 1.033 276 R CA 1.118 57.150 56.100 -0.114 0.000 1.000 276 R CB -0.088 30.174 30.300 -0.065 0.000 0.906 276 R HN 0.506 nan 8.270 nan 0.000 0.462 277 N N 0.038 118.547 118.700 -0.318 0.000 2.382 277 N HA 0.113 4.851 4.740 -0.003 0.000 0.200 277 N C -0.230 175.097 175.510 -0.306 0.000 1.122 277 N CA 0.021 52.862 53.050 -0.347 0.000 0.870 277 N CB 0.557 38.728 38.487 -0.526 0.000 1.176 277 N HN 0.025 nan 8.380 nan 0.000 0.474 278 A N 1.211 123.849 122.820 -0.304 0.000 2.477 278 A HA 0.287 4.606 4.320 -0.003 0.000 0.246 278 A C 0.140 177.647 177.584 -0.128 0.000 1.078 278 A CA 0.375 52.290 52.037 -0.204 0.000 0.770 278 A CB 0.277 19.176 19.000 -0.167 0.000 1.011 278 A HN 0.108 nan 8.150 nan 0.000 0.494 279 K N 0.967 121.314 120.400 -0.089 0.000 2.395 279 K HA 0.417 4.735 4.320 -0.003 0.000 0.245 279 K C -0.695 175.982 176.600 0.127 0.000 1.017 279 K CA -1.214 55.057 56.287 -0.027 0.000 0.852 279 K CB 1.000 33.366 32.500 -0.225 0.000 1.311 279 K HN 0.521 nan 8.250 nan 0.000 0.452 280 K N 1.205 121.767 120.400 0.271 0.000 2.580 280 K HA -0.094 4.224 4.320 -0.003 0.000 0.278 280 K C 1.260 177.988 176.600 0.214 0.000 0.960 280 K CA 0.608 57.024 56.287 0.215 0.000 0.988 280 K CB 0.024 32.619 32.500 0.158 0.000 0.887 280 K HN 0.819 nan 8.250 nan 0.000 0.509 281 T N -2.505 112.112 114.554 0.106 0.000 3.035 281 T HA -0.140 4.209 4.350 -0.003 0.000 0.268 281 T C 1.592 176.334 174.700 0.070 0.000 1.109 281 T CA 1.037 63.191 62.100 0.089 0.000 1.119 281 T CB -0.291 68.619 68.868 0.070 0.000 0.900 281 T HN 0.481 nan 8.240 nan 0.000 0.503 282 S N 0.307 116.002 115.700 -0.007 0.000 2.474 282 S HA -0.073 4.395 4.470 -0.003 0.000 0.235 282 S C 1.549 176.106 174.600 -0.071 0.000 0.997 282 S CA 0.174 58.328 58.200 -0.077 0.000 0.949 282 S CB -1.001 62.083 63.200 -0.194 0.000 0.766 282 S HN 0.578 nan 8.310 nan 0.000 0.517 283 Y N 1.604 121.908 120.300 0.008 0.000 2.574 283 Y HA 0.233 4.783 4.550 -0.001 0.000 0.294 283 Y C 1.869 177.775 175.900 0.009 0.000 1.142 283 Y CA 0.267 58.369 58.100 0.004 0.000 1.314 283 Y CB -0.461 37.995 38.460 -0.007 0.000 0.991 283 Y HN 0.277 nan 8.280 nan 0.000 0.555 284 L N -0.438 120.874 121.223 0.149 0.000 2.552 284 L HA -0.104 4.235 4.340 -0.003 0.000 0.227 284 L C 2.401 179.320 176.870 0.081 0.000 1.146 284 L CA 1.171 56.067 54.840 0.094 0.000 0.858 284 L CB -0.716 41.381 42.059 0.064 0.000 0.969 284 L HN 0.317 nan 8.230 nan 0.000 0.451 285 T N -3.135 111.468 114.554 0.082 0.000 2.833 285 T HA -0.232 4.116 4.350 -0.003 0.000 0.269 285 T C 1.667 176.417 174.700 0.084 0.000 1.054 285 T CA 1.356 63.507 62.100 0.085 0.000 1.135 285 T CB -0.070 68.843 68.868 0.075 0.000 0.869 285 T HN 0.207 nan 8.240 nan 0.000 0.466 286 E N 1.158 121.408 120.200 0.084 0.000 2.038 286 E HA -0.094 4.254 4.350 -0.003 0.000 0.195 286 E C 1.968 178.615 176.600 0.078 0.000 1.000 286 E CA 1.003 57.451 56.400 0.080 0.000 0.803 286 E CB -0.850 28.900 29.700 0.084 0.000 0.750 286 E HN 0.432 nan 8.360 nan 0.000 0.448 287 L N 0.349 121.614 121.223 0.070 0.000 2.083 287 L HA -0.063 4.275 4.340 -0.003 0.000 0.209 287 L C 2.245 179.167 176.870 0.086 0.000 1.083 287 L CA 1.548 56.424 54.840 0.059 0.000 0.752 287 L CB -0.481 41.598 42.059 0.033 0.000 0.899 287 L HN 0.301 nan 8.230 nan 0.000 0.433 288 I N -0.673 119.951 120.570 0.090 0.000 2.226 288 I HA -0.278 3.890 4.170 -0.003 0.000 0.245 288 I C 1.880 178.096 176.117 0.166 0.000 1.100 288 I CA 1.277 62.651 61.300 0.123 0.000 1.374 288 I CB -0.446 37.613 38.000 0.098 0.000 1.057 288 I HN 0.276 nan 8.210 nan 0.000 0.413 289 D N 0.343 120.820 120.400 0.127 0.000 2.183 289 D HA -0.160 4.478 4.640 -0.003 0.000 0.203 289 D C 2.160 178.535 176.300 0.125 0.000 0.969 289 D CA 0.767 54.836 54.000 0.115 0.000 0.842 289 D CB -0.274 40.579 40.800 0.087 0.000 0.957 289 D HN 0.292 nan 8.370 nan 0.000 0.484 290 R N -0.188 120.394 120.500 0.136 0.000 2.096 290 R HA -0.200 4.139 4.340 -0.003 0.000 0.235 290 R C 2.228 178.659 176.300 0.219 0.000 1.127 290 R CA 0.946 57.134 56.100 0.146 0.000 0.968 290 R CB -0.295 30.073 30.300 0.114 0.000 0.861 290 R HN 0.177 nan 8.270 nan 0.000 0.440 291 Y N 1.422 121.785 120.300 0.104 0.000 2.263 291 Y HA -0.088 4.460 4.550 -0.003 0.000 0.292 291 Y C 1.681 177.710 175.900 0.216 0.000 1.130 291 Y CA 1.426 59.616 58.100 0.150 0.000 1.179 291 Y CB 0.093 38.599 38.460 0.076 0.000 0.998 291 Y HN -0.056 nan 8.280 nan 0.000 0.532 292 K N 0.023 120.437 120.400 0.023 0.000 2.057 292 K HA -0.140 4.178 4.320 -0.003 0.000 0.206 292 K C 2.177 178.741 176.600 -0.060 0.000 1.050 292 K CA 1.476 57.718 56.287 -0.075 0.000 0.935 292 K CB -0.178 32.337 32.500 0.026 0.000 0.715 292 K HN 0.365 nan 8.250 nan 0.000 0.439 293 R N -0.097 120.418 120.500 0.025 0.000 2.073 293 R HA -0.169 4.169 4.340 -0.003 0.000 0.234 293 R C 2.154 178.460 176.300 0.011 0.000 1.134 293 R CA 1.613 57.728 56.100 0.025 0.000 0.952 293 R CB -0.468 29.871 30.300 0.065 0.000 0.850 293 R HN 0.320 nan 8.270 nan 0.000 0.433 294 W N 2.278 123.521 121.300 -0.096 0.000 2.333 294 W HA -0.207 4.452 4.660 -0.002 0.000 0.316 294 W C 2.130 178.559 176.519 -0.150 0.000 1.215 294 W CA 1.480 58.771 57.345 -0.090 0.000 1.278 294 W CB -0.103 29.337 29.460 -0.034 0.000 1.154 294 W HN -0.090 nan 8.180 nan 0.000 0.486 295 K N -0.217 120.053 120.400 -0.217 0.000 2.211 295 K HA -0.105 4.213 4.320 -0.003 0.000 0.203 295 K C 2.150 178.547 176.600 -0.337 0.000 1.050 295 K CA 1.123 57.176 56.287 -0.391 0.000 0.945 295 K CB -0.400 31.850 32.500 -0.417 0.000 0.732 295 K HN 0.164 nan 8.250 nan 0.000 0.451 296 A N 1.297 123.971 122.820 -0.243 0.000 1.978 296 A HA -0.163 4.155 4.320 -0.003 0.000 0.220 296 A C 1.312 178.772 177.584 -0.208 0.000 1.170 296 A CA 1.378 53.310 52.037 -0.176 0.000 0.636 296 A CB -0.200 18.732 19.000 -0.114 0.000 0.810 296 A HN 0.231 nan 8.150 nan 0.000 0.448 297 E N -0.628 119.397 120.200 -0.293 0.000 3.753 297 E HA 0.251 4.600 4.350 -0.003 0.000 0.554 297 E C 0.202 176.587 176.600 -0.359 0.000 0.301 297 E CA -0.173 56.053 56.400 -0.289 0.000 3.317 297 E CB -0.384 29.126 29.700 -0.317 0.000 2.350 297 E HN 0.430 nan 8.360 nan 0.000 0.382 298 Q N 0.000 119.547 119.800 -0.422 0.000 2.315 298 Q HA 0.000 4.338 4.340 -0.003 0.000 0.214 298 Q CA 0.000 55.564 55.803 -0.399 0.000 1.022 298 Q CB 0.000 28.388 28.738 -0.584 0.000 1.108 298 Q HN 0.000 nan 8.270 nan 0.000 0.481