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 1bfo_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLLESGGG LVQPGGSMRL ScAGSGFTFT DFYMNWIRQP AGKAPEWLGF DATA SEQUENCE IRDKAKGYTT EYNPSVKGRF TISRDNTQNM LYLQMNTLRA EDTATYYcAR DATA SEQUENCE EGHTAAPFDY WGQGVMVTVS SAQTTAPSVY PLAPGCGDTT SSTVTLGcLV DATA SEQUENCE KGYFPEPVTV TWNSGALSSD VHTFPAVLQS GLYTLTSSVT SSTWPSQTVT DATA SEQUENCE cNVAHPASST KVDKKV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.134 176.600 -0.776 0.000 1.382 1 E CA 0.000 55.645 56.400 -1.258 0.000 0.976 1 E CB 0.000 29.073 29.700 -1.045 0.000 0.812 2 V N 1.533 121.247 119.914 -0.333 0.000 2.311 2 V HA -0.335 3.785 4.120 0.000 0.000 0.249 2 V C 0.846 176.909 176.094 -0.052 0.000 1.042 2 V CA 2.758 64.994 62.300 -0.108 0.000 1.105 2 V CB -0.903 30.912 31.823 -0.014 0.000 0.783 2 V HN 0.334 nan 8.190 nan 0.000 0.486 3 K N -0.871 119.528 120.400 -0.001 0.000 2.464 3 K HA 0.645 4.965 4.320 0.000 0.000 0.253 3 K C -1.699 174.954 176.600 0.088 0.000 0.933 3 K CA -0.854 55.462 56.287 0.048 0.000 0.801 3 K CB 2.394 34.929 32.500 0.057 0.000 1.271 3 K HN 0.031 nan 8.250 nan 0.000 0.430 4 L N 3.058 124.334 121.223 0.088 0.000 2.343 4 L HA 0.492 4.832 4.340 0.000 0.000 0.278 4 L C -1.287 175.639 176.870 0.093 0.000 0.996 4 L CA -0.379 54.519 54.840 0.097 0.000 0.831 4 L CB 1.523 43.623 42.059 0.068 0.000 1.232 4 L HN 0.545 nan 8.230 nan 0.000 0.413 5 L N 3.463 124.734 121.223 0.081 0.000 2.372 5 L HA 0.511 4.851 4.340 0.000 0.000 0.273 5 L C -0.574 176.349 176.870 0.089 0.000 0.989 5 L CA -0.550 54.338 54.840 0.079 0.000 0.841 5 L CB 1.675 43.769 42.059 0.058 0.000 1.225 5 L HN 0.579 nan 8.230 nan 0.000 0.414 6 E N 2.199 122.470 120.200 0.119 0.000 2.319 6 E HA 0.598 4.948 4.350 0.000 0.000 0.268 6 E C -0.779 175.893 176.600 0.120 0.000 1.050 6 E CA -0.318 56.183 56.400 0.168 0.000 0.878 6 E CB 1.627 31.471 29.700 0.241 0.000 1.066 6 E HN 0.541 nan 8.360 nan 0.000 0.406 7 S N -0.216 115.555 115.700 0.118 0.000 2.579 7 S HA 0.918 5.388 4.470 0.000 0.000 0.272 7 S C -0.368 174.264 174.600 0.055 0.000 1.141 7 S CA -0.653 57.587 58.200 0.067 0.000 0.843 7 S CB 1.955 65.185 63.200 0.051 0.000 1.122 7 S HN 0.905 nan 8.310 nan 0.000 0.468 8 G N -0.221 108.588 108.800 0.015 0.000 2.312 8 G HA2 0.511 4.471 3.960 0.000 0.000 0.322 8 G HA3 0.511 4.471 3.960 0.000 0.000 0.322 8 G C 0.099 174.971 174.900 -0.047 0.000 1.645 8 G CA -0.296 44.791 45.100 -0.021 0.000 0.919 8 G HN 1.347 nan 8.290 nan 0.000 0.699 9 G N -0.358 108.407 108.800 -0.059 0.000 3.076 9 G HA2 0.479 4.439 3.960 0.000 0.000 0.248 9 G HA3 0.479 4.439 3.960 0.000 0.000 0.248 9 G C 1.221 176.077 174.900 -0.074 0.000 1.258 9 G CA 0.708 45.771 45.100 -0.063 0.000 0.895 9 G HN 1.814 nan 8.290 nan 0.000 0.618 10 G N -1.111 107.654 108.800 -0.059 0.000 2.831 10 G HA2 0.324 4.285 3.960 0.000 0.000 0.200 10 G HA3 0.324 4.285 3.960 0.000 0.000 0.200 10 G C 0.098 174.978 174.900 -0.034 0.000 1.130 10 G CA 0.169 45.237 45.100 -0.053 0.000 0.678 10 G HN 0.730 nan 8.290 nan 0.000 0.795 11 L N 2.262 123.477 121.223 -0.013 0.000 2.264 11 L HA 0.763 5.104 4.340 0.000 0.000 0.289 11 L C -0.892 175.993 176.870 0.024 0.000 1.044 11 L CA -0.995 53.866 54.840 0.035 0.000 0.807 11 L CB 1.542 43.657 42.059 0.092 0.000 1.192 11 L HN -0.036 nan 8.230 nan 0.000 0.425 12 V N 4.763 124.694 119.914 0.028 0.000 2.888 12 V HA 0.435 4.556 4.120 0.000 0.000 0.309 12 V C -0.723 175.382 176.094 0.018 0.000 1.114 12 V CA -0.820 61.481 62.300 0.001 0.000 0.940 12 V CB 2.086 33.884 31.823 -0.042 0.000 1.021 12 V HN 0.831 nan 8.190 nan 0.000 0.426 13 Q N 3.871 123.674 119.800 0.005 0.000 2.260 13 Q HA 0.475 4.816 4.340 0.000 0.000 0.242 13 Q C -2.811 173.187 176.000 -0.003 0.000 0.932 13 Q CA -2.198 53.608 55.803 0.005 0.000 0.891 13 Q CB 0.707 29.442 28.738 -0.005 0.000 1.222 13 Q HN 0.393 nan 8.270 nan 0.000 0.453 14 P HA 0.006 nan 4.420 nan 0.000 0.266 14 P C 0.603 177.898 177.300 -0.008 0.000 1.186 14 P CA 2.103 65.205 63.100 0.003 0.000 0.767 14 P CB 0.147 31.850 31.700 0.006 0.000 0.820 15 G N 1.228 110.022 108.800 -0.009 0.000 2.304 15 G HA2 -0.218 3.742 3.960 0.000 0.000 0.252 15 G HA3 -0.218 3.742 3.960 0.000 0.000 0.252 15 G C 0.776 175.656 174.900 -0.034 0.000 1.014 15 G CA 0.098 45.188 45.100 -0.017 0.000 0.619 15 G HN 0.903 nan 8.290 nan 0.000 0.525 16 G N -0.261 108.515 108.800 -0.040 0.000 2.583 16 G HA2 0.525 4.485 3.960 0.000 0.000 0.275 16 G HA3 0.525 4.485 3.960 0.000 0.000 0.275 16 G C 0.136 174.984 174.900 -0.087 0.000 1.342 16 G CA 0.962 46.027 45.100 -0.058 0.000 1.030 16 G HN 1.087 nan 8.290 nan 0.000 0.520 17 S N -1.209 114.426 115.700 -0.108 0.000 2.599 17 S HA 0.711 5.181 4.470 0.000 0.000 0.294 17 S C -0.434 174.061 174.600 -0.175 0.000 1.094 17 S CA -0.485 57.622 58.200 -0.155 0.000 0.931 17 S CB 1.830 64.944 63.200 -0.145 0.000 1.093 17 S HN 0.805 nan 8.310 nan 0.000 0.488 18 M N 1.725 121.181 119.600 -0.240 0.000 2.520 18 M HA 0.602 5.082 4.480 0.000 0.000 0.280 18 M C -1.908 174.227 176.300 -0.276 0.000 1.232 18 M CA -0.529 54.629 55.300 -0.238 0.000 0.892 18 M CB 2.062 34.508 32.600 -0.255 0.000 1.728 18 M HN 0.633 nan 8.290 nan 0.000 0.475 19 R N 3.883 124.251 120.500 -0.219 0.000 2.422 19 R HA 0.640 4.981 4.340 0.000 0.000 0.307 19 R C -2.026 174.182 176.300 -0.152 0.000 1.004 19 R CA -0.464 55.517 56.100 -0.197 0.000 0.882 19 R CB 0.965 31.179 30.300 -0.144 0.000 1.164 19 R HN 0.844 nan 8.270 nan 0.000 0.489 20 L N 2.690 123.766 121.223 -0.244 0.000 2.399 20 L HA 0.536 4.877 4.340 0.000 0.000 0.266 20 L C 0.129 176.991 176.870 -0.015 0.000 1.114 20 L CA -0.697 54.036 54.840 -0.179 0.000 0.804 20 L CB 1.721 43.565 42.059 -0.358 0.000 1.146 20 L HN 0.732 nan 8.230 nan 0.000 0.451 21 S N 0.296 116.080 115.700 0.140 0.000 2.548 21 S HA 0.582 5.052 4.470 0.000 0.000 0.286 21 S C -0.972 173.786 174.600 0.263 0.000 1.098 21 S CA -0.874 57.433 58.200 0.178 0.000 0.930 21 S CB 1.817 65.104 63.200 0.144 0.000 1.070 21 S HN 0.753 nan 8.310 nan 0.000 0.480 22 c N 2.776 121.518 118.600 0.238 0.000 2.396 22 c HA 0.897 5.467 4.570 0.000 0.000 0.321 22 c C 0.167 174.275 174.090 0.030 0.000 1.233 22 c CA 0.047 56.479 56.329 0.172 0.000 1.440 22 c CB -0.088 42.474 42.510 0.087 0.000 2.110 22 c HN 1.277 nan 8.230 nan 0.000 0.473 23 A N 3.964 126.793 122.820 0.013 0.000 2.337 23 A HA 0.878 5.198 4.320 0.000 0.000 0.329 23 A C 0.059 177.656 177.584 0.021 0.000 1.146 23 A CA -0.082 51.920 52.037 -0.059 0.000 0.800 23 A CB 1.052 20.011 19.000 -0.068 0.000 1.220 23 A HN 1.676 nan 8.150 nan 0.000 0.472 24 G N 0.491 109.277 108.800 -0.023 0.000 2.557 24 G HA2 0.509 4.469 3.960 0.000 0.000 0.310 24 G HA3 0.509 4.469 3.960 0.000 0.000 0.310 24 G C -0.445 174.486 174.900 0.052 0.000 1.328 24 G CA -0.054 45.157 45.100 0.185 0.000 0.945 24 G HN 0.878 nan 8.290 nan 0.000 0.494 25 S N 0.992 116.778 115.700 0.143 0.000 2.593 25 S HA 0.663 5.133 4.470 0.000 0.000 0.297 25 S C 1.164 175.876 174.600 0.187 0.000 1.112 25 S CA 0.725 58.972 58.200 0.079 0.000 1.043 25 S CB 1.104 64.332 63.200 0.047 0.000 1.054 25 S HN 2.214 nan 8.310 nan 0.000 0.516 26 G N 1.946 110.813 108.800 0.111 0.000 2.160 26 G HA2 -0.162 3.798 3.960 0.000 0.000 0.251 26 G HA3 -0.162 3.798 3.960 0.000 0.000 0.251 26 G C -0.201 174.863 174.900 0.273 0.000 1.008 26 G CA 0.792 45.978 45.100 0.143 0.000 0.724 26 G HN 1.755 nan 8.290 nan 0.000 0.514 27 F N -3.090 116.861 119.950 0.002 0.000 2.769 27 F HA 0.591 5.118 4.527 0.000 0.000 0.313 27 F C -0.096 175.800 175.800 0.159 0.000 1.146 27 F CA -1.053 56.980 58.000 0.056 0.000 0.934 27 F CB 0.200 39.174 39.000 -0.044 0.000 1.283 27 F HN 0.520 nan 8.300 nan 0.000 0.443 28 T N 1.089 115.695 114.554 0.088 0.000 2.961 28 T HA 0.131 4.481 4.350 0.000 0.000 0.270 28 T C 0.872 175.578 174.700 0.009 0.000 0.926 28 T CA -0.153 61.962 62.100 0.026 0.000 1.112 28 T CB -0.560 68.382 68.868 0.123 0.000 0.926 28 T HN 0.627 nan 8.240 nan 0.000 0.612 29 F N 3.678 123.330 119.950 -0.496 0.000 2.048 29 F HA -0.278 4.250 4.527 0.000 0.000 0.296 29 F C 2.681 178.540 175.800 0.099 0.000 1.109 29 F CA 2.575 60.361 58.000 -0.355 0.000 1.214 29 F CB -0.987 37.841 39.000 -0.288 0.000 0.963 29 F HN 0.595 nan 8.300 nan 0.000 0.491 30 T N -1.038 113.640 114.554 0.206 0.000 2.869 30 T HA -0.199 4.152 4.350 0.000 0.000 0.270 30 T C 1.461 176.255 174.700 0.157 0.000 1.082 30 T CA 1.867 64.097 62.100 0.217 0.000 1.123 30 T CB -0.548 68.466 68.868 0.245 0.000 0.856 30 T HN 0.322 nan 8.240 nan 0.000 0.499 31 D N -0.376 120.098 120.400 0.124 0.000 2.340 31 D HA 0.187 4.827 4.640 0.000 0.000 0.220 31 D C -0.211 176.015 176.300 -0.124 0.000 1.039 31 D CA 0.266 54.251 54.000 -0.025 0.000 0.866 31 D CB 0.107 40.836 40.800 -0.119 0.000 0.913 31 D HN 0.426 nan 8.370 nan 0.000 0.523 32 F N -0.423 119.636 119.950 0.183 0.000 2.579 32 F HA 0.319 4.847 4.527 0.000 0.000 0.324 32 F C 0.291 176.202 175.800 0.185 0.000 1.058 32 F CA -1.250 56.875 58.000 0.207 0.000 0.944 32 F CB 0.935 40.031 39.000 0.159 0.000 1.245 32 F HN -0.260 nan 8.300 nan 0.000 0.477 33 Y N 1.666 122.071 120.300 0.176 0.000 2.299 33 Y HA 0.491 5.041 4.550 0.000 0.000 0.335 33 Y C 0.185 176.113 175.900 0.047 0.000 1.287 33 Y CA -0.844 57.271 58.100 0.026 0.000 1.424 33 Y CB 0.656 39.005 38.460 -0.184 0.000 1.326 33 Y HN 0.186 nan 8.280 nan 0.000 0.567 34 M N 2.112 121.824 119.600 0.187 0.000 2.433 34 M HA 0.328 4.808 4.480 0.000 0.000 0.290 34 M C -1.176 175.209 176.300 0.142 0.000 1.173 34 M CA -0.780 54.559 55.300 0.065 0.000 0.905 34 M CB 2.158 34.724 32.600 -0.057 0.000 1.692 34 M HN 0.659 nan 8.290 nan 0.000 0.462 35 N N 0.656 119.351 118.700 -0.008 0.000 2.328 35 N HA 0.600 5.340 4.740 0.000 0.000 0.299 35 N C -1.743 173.542 175.510 -0.375 0.000 1.179 35 N CA -0.490 52.582 53.050 0.037 0.000 0.793 35 N CB 2.477 41.097 38.487 0.221 0.000 1.366 35 N HN 0.510 nan 8.380 nan 0.000 0.493 36 W N 1.170 122.442 121.300 -0.046 0.000 2.656 36 W HA 0.616 5.276 4.660 0.000 0.000 0.327 36 W C -0.444 175.973 176.519 -0.171 0.000 1.041 36 W CA -0.408 56.911 57.345 -0.043 0.000 1.229 36 W CB 1.154 30.654 29.460 0.066 0.000 1.397 36 W HN 0.180 nan 8.180 nan 0.000 0.479 37 I N 3.701 124.315 120.570 0.073 0.000 2.647 37 I HA 0.533 4.703 4.170 0.000 0.000 0.295 37 I C -0.328 175.883 176.117 0.156 0.000 1.078 37 I CA -1.338 59.969 61.300 0.011 0.000 1.048 37 I CB 2.125 40.001 38.000 -0.208 0.000 1.239 37 I HN 0.407 nan 8.210 nan 0.000 0.421 38 R N 4.429 124.932 120.500 0.005 0.000 2.807 38 R HA 0.720 5.061 4.340 0.000 0.000 0.276 38 R C -1.322 174.962 176.300 -0.027 0.000 0.979 38 R CA -0.905 55.063 56.100 -0.220 0.000 0.928 38 R CB 2.158 31.909 30.300 -0.916 0.000 1.191 38 R HN 0.621 nan 8.270 nan 0.000 0.471 39 Q N 2.532 122.336 119.800 0.007 0.000 2.294 39 Q HA 0.407 4.747 4.340 0.000 0.000 0.264 39 Q C -2.668 173.365 176.000 0.055 0.000 0.992 39 Q CA -2.107 53.754 55.803 0.096 0.000 0.747 39 Q CB 2.725 31.615 28.738 0.252 0.000 1.262 39 Q HN 0.467 nan 8.270 nan 0.000 0.452 40 P HA 0.117 nan 4.420 nan 0.000 0.276 40 P C -0.929 176.410 177.300 0.065 0.000 1.235 40 P CA -0.044 63.091 63.100 0.057 0.000 0.772 40 P CB 0.993 32.726 31.700 0.055 0.000 0.871 41 A N 3.707 126.566 122.820 0.065 0.000 2.584 41 A HA 0.343 4.663 4.320 0.000 0.000 0.239 41 A C 1.510 179.126 177.584 0.053 0.000 1.043 41 A CA 0.881 52.952 52.037 0.057 0.000 0.756 41 A CB -1.439 17.590 19.000 0.048 0.000 0.963 41 A HN 0.926 nan 8.150 nan 0.000 0.511 42 G N 1.596 110.424 108.800 0.047 0.000 2.160 42 G HA2 -0.205 3.755 3.960 0.000 0.000 0.244 42 G HA3 -0.205 3.755 3.960 0.000 0.000 0.244 42 G C 0.033 174.958 174.900 0.042 0.000 1.022 42 G CA 0.864 45.989 45.100 0.042 0.000 0.741 42 G HN 0.987 nan 8.290 nan 0.000 0.508 43 K N -1.241 119.187 120.400 0.048 0.000 2.533 43 K HA 0.729 5.049 4.320 0.000 0.000 0.284 43 K C 0.164 176.798 176.600 0.055 0.000 1.025 43 K CA -0.487 55.829 56.287 0.048 0.000 0.900 43 K CB 1.515 34.046 32.500 0.050 0.000 1.519 43 K HN 0.703 nan 8.250 nan 0.000 0.432 44 A N 1.534 124.388 122.820 0.057 0.000 2.366 44 A HA 0.454 4.774 4.320 0.000 0.000 0.249 44 A C -2.327 175.313 177.584 0.093 0.000 1.084 44 A CA -0.814 51.264 52.037 0.068 0.000 0.794 44 A CB -0.568 18.473 19.000 0.068 0.000 1.034 44 A HN 0.317 nan 8.150 nan 0.000 0.491 45 P HA 0.212 nan 4.420 nan 0.000 0.271 45 P C -0.569 176.825 177.300 0.157 0.000 1.233 45 P CA -0.011 63.189 63.100 0.168 0.000 0.789 45 P CB 0.450 32.292 31.700 0.237 0.000 0.951 46 E N 0.797 121.085 120.200 0.146 0.000 2.281 46 E HA 0.190 4.540 4.350 0.000 0.000 0.266 46 E C -1.625 175.076 176.600 0.168 0.000 0.893 46 E CA -0.758 55.728 56.400 0.143 0.000 0.798 46 E CB 0.702 30.441 29.700 0.064 0.000 1.245 46 E HN 0.330 nan 8.360 nan 0.000 0.410 47 W N 6.930 128.277 121.300 0.077 0.000 2.303 47 W HA 0.201 4.861 4.660 0.000 0.000 0.318 47 W C -0.258 176.317 176.519 0.093 0.000 1.362 47 W CA -0.082 57.319 57.345 0.092 0.000 1.234 47 W CB 0.564 30.137 29.460 0.188 0.000 1.248 47 W HN 0.689 nan 8.180 nan 0.000 0.546 48 L N 5.112 125.948 121.223 -0.645 0.000 2.185 48 L HA 0.517 4.857 4.340 0.000 0.000 0.198 48 L C 1.382 177.658 176.870 -0.991 0.000 1.079 48 L CA 0.734 55.240 54.840 -0.557 0.000 0.780 48 L CB -0.875 41.102 42.059 -0.135 0.000 0.955 48 L HN 0.621 nan 8.230 nan 0.000 0.462 49 G N -0.856 107.203 108.800 -1.234 0.000 2.340 49 G HA2 0.425 4.385 3.960 0.000 0.000 0.299 49 G HA3 0.425 4.385 3.960 0.000 0.000 0.299 49 G C -2.035 172.744 174.900 -0.201 0.000 1.291 49 G CA -0.289 44.207 45.100 -1.007 0.000 0.841 49 G HN 0.012 nan 8.290 nan 0.000 0.500 50 F N -1.613 118.391 119.950 0.090 0.000 2.686 50 F HA 0.860 5.387 4.527 0.000 0.000 0.311 50 F C -1.474 174.379 175.800 0.089 0.000 1.128 50 F CA -1.889 56.246 58.000 0.225 0.000 0.946 50 F CB 1.466 40.744 39.000 0.464 0.000 1.336 50 F HN 0.618 nan 8.300 nan 0.000 0.457 51 I N 2.608 123.461 120.570 0.471 0.000 2.465 51 I HA 0.515 4.685 4.170 0.000 0.000 0.291 51 I C -0.103 176.069 176.117 0.090 0.000 1.014 51 I CA -0.744 60.711 61.300 0.258 0.000 1.093 51 I CB 1.582 39.703 38.000 0.203 0.000 1.267 51 I HN 0.720 nan 8.210 nan 0.000 0.431 52 R N 4.491 124.927 120.500 -0.108 0.000 2.783 52 R HA 0.167 4.507 4.340 0.000 0.000 0.276 52 R C 0.002 176.073 176.300 -0.382 0.000 1.223 52 R CA -0.625 55.051 56.100 -0.707 0.000 1.173 52 R CB 0.190 30.099 30.300 -0.652 0.000 1.157 52 R HN 0.610 nan 8.270 nan 0.000 0.600 53 D N 0.546 120.672 120.400 -0.456 0.000 2.174 53 D HA -0.103 4.537 4.640 0.000 0.000 0.245 53 D C 1.175 177.273 176.300 -0.338 0.000 1.301 53 D CA 0.689 54.602 54.000 -0.144 0.000 0.959 53 D CB 0.400 41.157 40.800 -0.072 0.000 1.231 53 D HN 0.351 nan 8.370 nan 0.000 0.535 54 K N -0.540 119.623 120.400 -0.395 0.000 2.308 54 K HA 0.197 4.517 4.320 0.000 0.000 0.197 54 K C 1.404 177.669 176.600 -0.559 0.000 1.049 54 K CA 0.900 56.633 56.287 -0.923 0.000 0.991 54 K CB -0.051 32.296 32.500 -0.255 0.000 0.836 54 K HN 0.224 nan 8.250 nan 0.000 0.500 55 A N 1.347 123.993 122.820 -0.290 0.000 1.929 55 A HA 0.018 4.338 4.320 0.000 0.000 0.216 55 A C 1.693 179.178 177.584 -0.165 0.000 1.176 55 A CA 1.025 52.955 52.037 -0.178 0.000 0.628 55 A CB -0.295 18.641 19.000 -0.106 0.000 0.816 55 A HN 0.172 nan 8.150 nan 0.000 0.444 56 K N -1.096 119.194 120.400 -0.182 0.000 2.444 56 K HA 0.148 4.468 4.320 0.000 0.000 0.193 56 K C 0.946 177.454 176.600 -0.153 0.000 1.024 56 K CA 0.709 56.919 56.287 -0.128 0.000 1.077 56 K CB 0.079 32.516 32.500 -0.106 0.000 0.833 56 K HN 0.734 nan 8.250 nan 0.000 0.517 57 G N 1.086 109.724 108.800 -0.271 0.000 2.132 57 G HA2 -0.290 3.670 3.960 0.000 0.000 0.234 57 G HA3 -0.290 3.670 3.960 0.000 0.000 0.234 57 G C -0.187 174.637 174.900 -0.126 0.000 0.989 57 G CA -0.071 44.893 45.100 -0.226 0.000 0.676 57 G HN 0.227 nan 8.290 nan 0.000 0.522 58 Y N -1.053 119.224 120.300 -0.039 0.000 3.589 58 Y HA -0.270 4.281 4.550 0.000 0.000 0.218 58 Y C 1.664 177.558 175.900 -0.010 0.000 1.234 58 Y CA 1.601 59.685 58.100 -0.027 0.000 1.576 58 Y CB -2.783 35.689 38.460 0.020 0.000 1.487 58 Y HN 1.170 nan 8.280 nan 0.000 0.616 59 T N -2.172 112.426 114.554 0.073 0.000 2.788 59 T HA 0.699 5.050 4.350 0.000 0.000 0.280 59 T C 0.574 175.299 174.700 0.043 0.000 0.984 59 T CA -0.015 62.121 62.100 0.061 0.000 0.972 59 T CB 2.375 71.266 68.868 0.037 0.000 1.039 59 T HN 0.552 nan 8.240 nan 0.000 0.530 60 T N -0.958 113.574 114.554 -0.037 0.000 2.900 60 T HA 0.671 5.022 4.350 0.000 0.000 0.295 60 T C -1.313 173.110 174.700 -0.462 0.000 1.044 60 T CA -1.002 60.961 62.100 -0.230 0.000 0.995 60 T CB 2.047 70.713 68.868 -0.337 0.000 1.072 60 T HN 0.652 nan 8.240 nan 0.000 0.473 61 E N 1.277 121.037 120.200 -0.732 0.000 2.288 61 E HA 0.552 4.902 4.350 0.000 0.000 0.268 61 E C -1.459 174.690 176.600 -0.752 0.000 0.885 61 E CA -0.617 55.401 56.400 -0.637 0.000 0.767 61 E CB 2.182 31.562 29.700 -0.533 0.000 1.220 61 E HN 0.761 nan 8.360 nan 0.000 0.427 62 Y N -0.136 120.096 120.300 -0.112 0.000 2.553 62 Y HA 0.247 4.797 4.550 0.000 0.000 0.347 62 Y C 0.496 176.355 175.900 -0.069 0.000 1.019 62 Y CA -1.161 56.823 58.100 -0.193 0.000 1.032 62 Y CB 1.325 39.707 38.460 -0.130 0.000 1.284 62 Y HN 0.322 nan 8.280 nan 0.000 0.466 63 N N 2.842 121.544 118.700 0.003 0.000 2.468 63 N HA 0.097 4.837 4.740 0.000 0.000 0.265 63 N C -2.077 173.475 175.510 0.071 0.000 1.199 63 N CA -1.566 51.569 53.050 0.141 0.000 0.928 63 N CB 1.312 39.844 38.487 0.074 0.000 1.059 63 N HN 0.336 nan 8.380 nan 0.000 0.467 64 P HA -0.127 nan 4.420 nan 0.000 0.221 64 P C 1.198 178.497 177.300 -0.002 0.000 1.145 64 P CA 1.183 64.312 63.100 0.049 0.000 0.795 64 P CB 0.122 31.859 31.700 0.063 0.000 0.775 65 S N -1.247 114.448 115.700 -0.009 0.000 2.419 65 S HA -0.138 4.332 4.470 0.000 0.000 0.235 65 S C 1.737 176.261 174.600 -0.128 0.000 1.019 65 S CA 1.666 59.838 58.200 -0.046 0.000 0.982 65 S CB -1.513 61.669 63.200 -0.030 0.000 0.789 65 S HN 0.206 nan 8.310 nan 0.000 0.490 66 V N -2.213 117.572 119.914 -0.214 0.000 3.359 66 V HA 0.399 4.519 4.120 0.000 0.000 0.245 66 V C 0.701 176.627 176.094 -0.280 0.000 1.247 66 V CA -0.093 61.968 62.300 -0.399 0.000 1.145 66 V CB -1.030 30.224 31.823 -0.948 0.000 0.906 66 V HN 0.342 nan 8.190 nan 0.000 0.464 67 K N 1.309 121.591 120.400 -0.195 0.000 2.558 67 K HA 0.066 4.386 4.320 0.000 0.000 0.269 67 K C 1.241 177.775 176.600 -0.109 0.000 0.999 67 K CA 1.831 58.029 56.287 -0.148 0.000 1.103 67 K CB -0.369 32.123 32.500 -0.013 0.000 0.800 67 K HN 1.125 nan 8.250 nan 0.000 0.475 68 G N 3.761 112.477 108.800 -0.140 0.000 2.490 68 G HA2 -0.301 3.659 3.960 0.000 0.000 0.214 68 G HA3 -0.301 3.659 3.960 0.000 0.000 0.214 68 G C 0.973 175.841 174.900 -0.053 0.000 1.151 68 G CA 0.305 45.361 45.100 -0.073 0.000 0.684 68 G HN 0.664 nan 8.290 nan 0.000 0.518 69 R N -0.462 120.049 120.500 0.019 0.000 2.140 69 R HA 0.331 4.671 4.340 0.000 0.000 0.213 69 R C 0.295 176.730 176.300 0.224 0.000 1.059 69 R CA 0.673 56.867 56.100 0.156 0.000 1.000 69 R CB 0.050 30.541 30.300 0.319 0.000 0.910 69 R HN 0.316 nan 8.270 nan 0.000 0.455 70 F N 0.138 119.911 119.950 -0.294 0.000 2.458 70 F HA 0.406 4.934 4.527 0.000 0.000 0.330 70 F C 0.362 175.843 175.800 -0.531 0.000 1.082 70 F CA -0.858 56.944 58.000 -0.330 0.000 0.995 70 F CB 1.935 40.777 39.000 -0.263 0.000 1.170 70 F HN -0.313 nan 8.300 nan 0.000 0.478 71 T N 3.349 117.807 114.554 -0.160 0.000 2.903 71 T HA 0.719 5.069 4.350 0.000 0.000 0.299 71 T C -0.889 173.909 174.700 0.163 0.000 1.093 71 T CA -0.502 61.571 62.100 -0.046 0.000 1.002 71 T CB 1.946 70.800 68.868 -0.024 0.000 1.127 71 T HN 0.305 nan 8.240 nan 0.000 0.488 72 I N 2.245 123.044 120.570 0.382 0.000 2.608 72 I HA 0.649 4.819 4.170 0.000 0.000 0.295 72 I C -0.251 176.037 176.117 0.285 0.000 1.049 72 I CA -0.501 60.998 61.300 0.332 0.000 1.063 72 I CB 2.182 40.439 38.000 0.428 0.000 1.248 72 I HN 0.782 nan 8.210 nan 0.000 0.424 73 S N 5.075 120.957 115.700 0.302 0.000 2.579 73 S HA 0.751 5.221 4.470 0.000 0.000 0.272 73 S C -0.888 173.909 174.600 0.327 0.000 1.141 73 S CA -1.152 57.210 58.200 0.270 0.000 0.843 73 S CB 2.318 65.648 63.200 0.218 0.000 1.122 73 S HN 0.601 nan 8.310 nan 0.000 0.468 74 R N 0.048 120.680 120.500 0.220 0.000 2.923 74 R HA 0.686 5.026 4.340 0.000 0.000 0.252 74 R C -1.250 175.164 176.300 0.190 0.000 1.130 74 R CA -0.899 55.331 56.100 0.218 0.000 1.043 74 R CB 0.769 31.128 30.300 0.098 0.000 1.205 74 R HN 0.735 nan 8.270 nan 0.000 0.495 75 D N 0.219 120.716 120.400 0.163 0.000 2.945 75 D HA 0.087 4.727 4.640 0.000 0.000 0.340 75 D C -0.264 176.046 176.300 0.017 0.000 1.240 75 D CA -0.102 53.959 54.000 0.103 0.000 0.749 75 D CB 0.143 41.057 40.800 0.189 0.000 1.217 75 D HN 0.436 nan 8.370 nan 0.000 0.514 76 N N -0.111 118.608 118.700 0.030 0.000 2.242 76 N HA -0.214 4.526 4.740 0.000 0.000 0.193 76 N C 1.558 177.075 175.510 0.012 0.000 1.000 76 N CA 1.267 54.363 53.050 0.077 0.000 0.885 76 N CB -0.194 38.305 38.487 0.020 0.000 0.988 76 N HN 0.324 nan 8.380 nan 0.000 0.444 77 T N 0.889 115.435 114.554 -0.012 0.000 2.915 77 T HA -0.102 4.248 4.350 0.000 0.000 0.269 77 T C 1.163 175.826 174.700 -0.061 0.000 1.071 77 T CA 1.063 63.151 62.100 -0.020 0.000 1.132 77 T CB 0.066 68.930 68.868 -0.006 0.000 0.878 77 T HN 0.575 nan 8.240 nan 0.000 0.479 78 Q N -0.128 119.605 119.800 -0.112 0.000 2.088 78 Q HA 0.325 4.665 4.340 0.000 0.000 0.270 78 Q C -0.451 175.345 176.000 -0.340 0.000 0.854 78 Q CA -0.531 55.173 55.803 -0.165 0.000 1.104 78 Q CB -0.287 28.391 28.738 -0.100 0.000 1.251 78 Q HN 0.179 nan 8.270 nan 0.000 0.436 79 N N 1.407 119.774 118.700 -0.556 0.000 2.705 79 N HA -0.163 4.577 4.740 0.000 0.000 0.255 79 N C -1.129 173.557 175.510 -1.373 0.000 1.008 79 N CA 1.261 53.489 53.050 -1.370 0.000 0.742 79 N CB -0.521 37.412 38.487 -0.925 0.000 0.906 79 N HN 0.479 nan 8.380 nan 0.000 0.541 80 M N -0.053 119.013 119.600 -0.890 0.000 2.602 80 M HA 0.608 5.088 4.480 0.000 0.000 0.312 80 M C -0.251 175.927 176.300 -0.204 0.000 1.181 80 M CA -0.832 54.159 55.300 -0.515 0.000 0.910 80 M CB 1.953 34.279 32.600 -0.457 0.000 1.723 80 M HN 0.162 nan 8.290 nan 0.000 0.459 81 L N 1.527 122.666 121.223 -0.140 0.000 2.371 81 L HA 0.739 5.080 4.340 0.000 0.000 0.262 81 L C -2.023 174.778 176.870 -0.115 0.000 1.006 81 L CA -0.263 54.661 54.840 0.139 0.000 0.818 81 L CB 2.250 44.547 42.059 0.396 0.000 1.354 81 L HN 0.585 nan 8.230 nan 0.000 0.415 82 Y N 3.322 123.855 120.300 0.387 0.000 2.576 82 Y HA 0.733 5.284 4.550 0.000 0.000 0.346 82 Y C -1.113 174.773 175.900 -0.024 0.000 1.018 82 Y CA -0.881 57.327 58.100 0.179 0.000 1.050 82 Y CB 2.069 40.557 38.460 0.047 0.000 1.280 82 Y HN 0.544 nan 8.280 nan 0.000 0.474 83 L N 2.590 123.634 121.223 -0.298 0.000 2.406 83 L HA 0.603 4.944 4.340 0.000 0.000 0.272 83 L C -1.284 175.338 176.870 -0.413 0.000 0.980 83 L CA -0.731 53.728 54.840 -0.634 0.000 0.831 83 L CB 1.825 42.971 42.059 -1.521 0.000 1.253 83 L HN 0.691 nan 8.230 nan 0.000 0.406 84 Q N 5.079 124.694 119.800 -0.308 0.000 2.348 84 Q HA 0.672 5.012 4.340 0.000 0.000 0.265 84 Q C -1.608 174.111 176.000 -0.468 0.000 0.998 84 Q CA -0.064 55.554 55.803 -0.309 0.000 0.831 84 Q CB 1.357 29.983 28.738 -0.188 0.000 1.251 84 Q HN 0.767 nan 8.270 nan 0.000 0.456 85 M N 3.439 122.672 119.600 -0.612 0.000 2.364 85 M HA 0.535 5.015 4.480 0.000 0.000 0.334 85 M C -0.676 175.323 176.300 -0.501 0.000 1.107 85 M CA -0.698 54.050 55.300 -0.921 0.000 0.988 85 M CB 1.682 33.567 32.600 -1.191 0.000 1.673 85 M HN 0.534 nan 8.290 nan 0.000 0.441 86 N N 0.514 118.999 118.700 -0.360 0.000 2.328 86 N HA 0.420 5.160 4.740 0.000 0.000 0.299 86 N C -0.675 174.786 175.510 -0.082 0.000 1.179 86 N CA -0.245 52.701 53.050 -0.174 0.000 0.793 86 N CB 1.929 40.348 38.487 -0.115 0.000 1.366 86 N HN 0.702 nan 8.380 nan 0.000 0.493 87 T N 0.092 114.611 114.554 -0.058 0.000 3.882 87 T HA -0.180 4.171 4.350 0.000 0.000 0.366 87 T C 0.362 175.067 174.700 0.008 0.000 0.760 87 T CA 0.343 62.433 62.100 -0.016 0.000 1.931 87 T CB -1.810 67.063 68.868 0.008 0.000 1.807 87 T HN 0.361 nan 8.240 nan 0.000 0.790 88 L N 0.546 121.753 121.223 -0.028 0.000 2.540 88 L HA 0.232 4.572 4.340 0.000 0.000 0.276 88 L C 1.098 177.987 176.870 0.032 0.000 1.212 88 L CA 0.435 55.275 54.840 -0.000 0.000 0.893 88 L CB 0.294 42.321 42.059 -0.054 0.000 1.138 88 L HN 0.355 nan 8.230 nan 0.000 0.491 89 R N 1.885 122.427 120.500 0.070 0.000 2.893 89 R HA 0.582 4.922 4.340 0.000 0.000 0.245 89 R C 0.819 177.162 176.300 0.073 0.000 1.192 89 R CA 0.029 56.167 56.100 0.063 0.000 1.077 89 R CB 1.386 31.728 30.300 0.070 0.000 1.253 89 R HN 0.651 nan 8.270 nan 0.000 0.505 90 A N 0.809 123.668 122.820 0.065 0.000 1.898 90 A HA -0.107 4.213 4.320 0.000 0.000 0.216 90 A C 1.313 178.952 177.584 0.091 0.000 1.181 90 A CA 1.452 53.533 52.037 0.073 0.000 0.620 90 A CB -0.445 18.590 19.000 0.059 0.000 0.819 90 A HN 0.768 nan 8.150 nan 0.000 0.442 91 E N 1.025 121.277 120.200 0.087 0.000 2.516 91 E HA -0.035 4.315 4.350 0.000 0.000 0.199 91 E C 0.421 177.097 176.600 0.127 0.000 1.069 91 E CA 0.651 57.107 56.400 0.092 0.000 0.876 91 E CB -0.153 29.588 29.700 0.070 0.000 0.843 91 E HN 0.537 nan 8.360 nan 0.000 0.530 92 D N 0.333 120.831 120.400 0.164 0.000 2.340 92 D HA -0.010 4.631 4.640 0.000 0.000 0.220 92 D C -0.165 176.315 176.300 0.300 0.000 1.039 92 D CA 0.340 54.498 54.000 0.264 0.000 0.866 92 D CB 0.147 41.125 40.800 0.297 0.000 0.913 92 D HN 0.047 nan 8.370 nan 0.000 0.523 93 T N 1.625 116.301 114.554 0.203 0.000 2.784 93 T HA 0.436 4.786 4.350 0.000 0.000 0.291 93 T C 0.287 175.116 174.700 0.214 0.000 0.942 93 T CA -0.046 62.170 62.100 0.193 0.000 1.161 93 T CB 0.909 69.865 68.868 0.145 0.000 0.885 93 T HN 0.140 nan 8.240 nan 0.000 0.534 94 A N 3.374 126.373 122.820 0.299 0.000 2.438 94 A HA 0.679 4.999 4.320 0.000 0.000 0.301 94 A C -0.453 177.286 177.584 0.257 0.000 1.101 94 A CA -1.036 51.127 52.037 0.210 0.000 0.621 94 A CB 0.721 19.752 19.000 0.053 0.000 1.350 94 A HN 0.519 nan 8.150 nan 0.000 0.496 95 T N 1.015 115.616 114.554 0.078 0.000 2.837 95 T HA 0.623 4.974 4.350 0.000 0.000 0.285 95 T C -1.465 173.170 174.700 -0.109 0.000 0.984 95 T CA 0.406 62.499 62.100 -0.011 0.000 1.049 95 T CB 0.212 68.965 68.868 -0.192 0.000 0.947 95 T HN 0.340 nan 8.240 nan 0.000 0.472 96 Y N 1.923 122.107 120.300 -0.193 0.000 2.364 96 Y HA 0.538 5.088 4.550 0.000 0.000 0.340 96 Y C -0.623 175.271 175.900 -0.009 0.000 0.975 96 Y CA -1.310 56.803 58.100 0.021 0.000 1.089 96 Y CB 1.166 39.715 38.460 0.149 0.000 1.192 96 Y HN 0.583 nan 8.280 nan 0.000 0.454 97 Y N 1.525 122.046 120.300 0.368 0.000 2.425 97 Y HA 0.549 5.099 4.550 0.000 0.000 0.344 97 Y C 0.080 175.907 175.900 -0.122 0.000 0.969 97 Y CA -1.450 56.761 58.100 0.186 0.000 1.052 97 Y CB 1.347 39.939 38.460 0.220 0.000 1.215 97 Y HN 0.725 nan 8.280 nan 0.000 0.451 98 c N 0.670 119.107 118.600 -0.272 0.000 2.364 98 c HA 0.991 5.562 4.570 0.000 0.000 0.356 98 c C 0.091 173.888 174.090 -0.488 0.000 1.201 98 c CA -0.723 55.076 56.329 -0.884 0.000 2.227 98 c CB 0.280 42.047 42.510 -1.238 0.000 2.387 98 c HN 1.023 nan 8.230 nan 0.000 0.546 99 A N 2.622 125.098 122.820 -0.573 0.000 2.442 99 A HA 0.662 4.983 4.320 0.000 0.000 0.284 99 A C -0.252 177.137 177.584 -0.325 0.000 1.058 99 A CA -0.510 51.183 52.037 -0.574 0.000 0.738 99 A CB 0.627 18.880 19.000 -1.245 0.000 1.242 99 A HN 1.054 nan 8.150 nan 0.000 0.421 100 R N 1.358 121.708 120.500 -0.250 0.000 2.640 100 R HA 0.037 4.377 4.340 0.000 0.000 0.270 100 R C 0.975 177.221 176.300 -0.090 0.000 1.024 100 R CA 0.629 56.588 56.100 -0.235 0.000 1.085 100 R CB 0.516 30.484 30.300 -0.553 0.000 0.963 100 R HN 0.891 nan 8.270 nan 0.000 0.426 101 E N 2.449 122.656 120.200 0.012 0.000 2.005 101 E HA 0.070 4.420 4.350 0.000 0.000 0.191 101 E C 0.314 176.920 176.600 0.010 0.000 0.987 101 E CA 1.635 58.063 56.400 0.047 0.000 0.814 101 E CB -0.104 29.612 29.700 0.026 0.000 0.772 101 E HN 0.893 nan 8.360 nan 0.000 0.453 102 G N -1.206 107.688 108.800 0.156 0.000 2.603 102 G HA2 -0.132 3.829 3.960 0.000 0.000 0.686 102 G HA3 -0.132 3.829 3.960 0.000 0.000 0.686 102 G C -1.241 173.818 174.900 0.265 0.000 1.286 102 G CA -0.255 44.960 45.100 0.192 0.000 0.871 102 G HN 0.444 nan 8.290 nan 0.000 0.568 103 H N 0.478 119.659 119.070 0.185 0.000 2.495 103 H HA 0.575 5.131 4.556 0.000 0.000 0.348 103 H C 1.346 176.682 175.328 0.013 0.000 1.113 103 H CA 0.082 56.148 56.048 0.032 0.000 1.195 103 H CB 1.880 31.655 29.762 0.021 0.000 1.521 103 H HN 1.651 nan 8.280 nan 0.000 0.509 104 T N 0.383 114.985 114.554 0.080 0.000 13.341 104 T HA -0.422 3.929 4.350 0.000 0.000 0.419 104 T C 1.175 175.876 174.700 0.002 0.000 1.441 104 T CA 0.740 62.854 62.100 0.023 0.000 2.358 104 T CB -1.599 67.292 68.868 0.039 0.000 2.804 104 T HN 0.868 nan 8.240 nan 0.000 0.594 105 A N 3.595 126.428 122.820 0.023 0.000 2.618 105 A HA 0.651 4.971 4.320 0.000 0.000 0.293 105 A C 0.706 178.280 177.584 -0.016 0.000 1.413 105 A CA 0.907 52.944 52.037 0.000 0.000 1.074 105 A CB -1.608 17.406 19.000 0.022 0.000 1.087 105 A HN 2.123 nan 8.150 nan 0.000 0.553 106 A N 3.595 126.373 122.820 -0.069 0.000 2.549 106 A HA 0.744 5.064 4.320 0.000 0.000 0.291 106 A C -3.027 174.416 177.584 -0.234 0.000 1.034 106 A CA -0.908 51.048 52.037 -0.134 0.000 0.655 106 A CB 0.435 19.367 19.000 -0.114 0.000 1.299 106 A HN 0.640 nan 8.150 nan 0.000 0.427 107 P HA 0.669 nan 4.420 nan 0.000 0.278 107 P C -0.745 176.243 177.300 -0.520 0.000 1.258 107 P CA 0.052 62.788 63.100 -0.608 0.000 0.811 107 P CB 0.095 31.140 31.700 -1.091 0.000 1.063 108 F N -0.158 119.726 119.950 -0.110 0.000 2.890 108 F HA -0.140 4.387 4.527 0.000 0.000 0.333 108 F C 1.123 176.932 175.800 0.014 0.000 1.012 108 F CA 0.360 58.255 58.000 -0.176 0.000 1.090 108 F CB -3.027 35.891 39.000 -0.137 0.000 1.281 108 F HN 0.435 nan 8.300 nan 0.000 0.786 109 D N -1.006 119.456 120.400 0.103 0.000 2.277 109 D HA -0.079 4.561 4.640 0.000 0.000 0.208 109 D C 0.193 176.397 176.300 -0.159 0.000 0.962 109 D CA 1.169 55.177 54.000 0.014 0.000 0.865 109 D CB 0.053 40.888 40.800 0.057 0.000 0.939 109 D HN 0.440 nan 8.370 nan 0.000 0.510 110 Y N -1.051 119.261 120.300 0.021 0.000 2.396 110 Y HA 0.366 4.917 4.550 0.000 0.000 0.332 110 Y C -0.775 175.172 175.900 0.078 0.000 1.034 110 Y CA -1.309 56.824 58.100 0.054 0.000 1.057 110 Y CB 1.131 39.489 38.460 -0.170 0.000 1.220 110 Y HN -0.213 nan 8.280 nan 0.000 0.440 111 W N 1.115 122.399 121.300 -0.027 0.000 2.578 111 W HA 0.778 5.438 4.660 0.000 0.000 0.364 111 W C 0.489 177.020 176.519 0.020 0.000 1.144 111 W CA -1.035 56.277 57.345 -0.056 0.000 1.242 111 W CB 0.940 30.297 29.460 -0.172 0.000 1.382 111 W HN 0.649 nan 8.180 nan 0.000 0.625 112 G N -0.451 108.550 108.800 0.335 0.000 2.613 112 G HA2 0.306 4.267 3.960 0.000 0.000 0.303 112 G HA3 0.306 4.267 3.960 0.000 0.000 0.303 112 G C -0.124 174.989 174.900 0.356 0.000 1.312 112 G CA -0.507 44.751 45.100 0.263 0.000 1.036 112 G HN 0.524 nan 8.290 nan 0.000 0.513 113 Q N -0.870 119.083 119.800 0.255 0.000 2.432 113 Q HA 0.293 4.634 4.340 0.000 0.000 0.205 113 Q C 1.196 177.343 176.000 0.246 0.000 0.945 113 Q CA 0.672 56.621 55.803 0.244 0.000 0.924 113 Q CB 0.239 29.059 28.738 0.137 0.000 1.016 113 Q HN 1.040 nan 8.270 nan 0.000 0.503 114 G N 0.277 109.182 108.800 0.175 0.000 2.707 114 G HA2 -0.079 3.881 3.960 0.000 0.000 0.686 114 G HA3 -0.079 3.881 3.960 0.000 0.000 0.686 114 G C -0.808 174.066 174.900 -0.043 0.000 1.315 114 G CA -0.535 44.481 45.100 -0.139 0.000 0.832 114 G HN 0.580 nan 8.290 nan 0.000 0.573 115 V N -2.390 117.493 119.914 -0.053 0.000 2.891 115 V HA 0.835 4.955 4.120 0.000 0.000 0.304 115 V C -0.019 176.086 176.094 0.018 0.000 1.171 115 V CA -0.488 61.815 62.300 0.004 0.000 0.943 115 V CB 1.767 33.612 31.823 0.036 0.000 1.037 115 V HN 1.552 nan 8.190 nan 0.000 0.427 116 M N 4.141 123.746 119.600 0.009 0.000 2.233 116 M HA 0.732 5.212 4.480 0.000 0.000 0.355 116 M C -1.352 174.955 176.300 0.011 0.000 1.191 116 M CA -0.433 54.889 55.300 0.037 0.000 1.101 116 M CB 1.542 34.153 32.600 0.019 0.000 1.592 116 M HN 0.726 nan 8.290 nan 0.000 0.461 117 V N 4.336 124.270 119.914 0.032 0.000 2.448 117 V HA 0.487 4.607 4.120 0.000 0.000 0.295 117 V C -0.403 175.709 176.094 0.030 0.000 1.025 117 V CA -0.401 61.869 62.300 -0.049 0.000 0.859 117 V CB 2.170 33.846 31.823 -0.244 0.000 0.988 117 V HN 0.925 nan 8.190 nan 0.000 0.431 118 T N 4.504 119.067 114.554 0.016 0.000 2.829 118 T HA 0.568 4.919 4.350 0.000 0.000 0.280 118 T C -0.566 174.176 174.700 0.069 0.000 0.999 118 T CA -0.414 61.722 62.100 0.059 0.000 0.983 118 T CB 1.735 70.626 68.868 0.037 0.000 0.968 118 T HN 0.301 nan 8.240 nan 0.000 0.446 119 V N 2.961 122.933 119.914 0.096 0.000 2.304 119 V HA 0.710 4.831 4.120 0.000 0.000 0.278 119 V C -0.109 176.051 176.094 0.109 0.000 1.018 119 V CA -0.401 61.948 62.300 0.081 0.000 0.814 119 V CB 0.990 32.851 31.823 0.062 0.000 1.021 119 V HN 0.924 nan 8.190 nan 0.000 0.440 120 S N 2.491 118.266 115.700 0.124 0.000 2.550 120 S HA 0.421 4.891 4.470 0.000 0.000 0.270 120 S C 0.883 175.503 174.600 0.034 0.000 1.145 120 S CA 0.177 58.437 58.200 0.101 0.000 0.852 120 S CB 2.264 65.583 63.200 0.199 0.000 1.119 120 S HN 0.843 nan 8.310 nan 0.000 0.465 121 S N 2.107 117.791 115.700 -0.026 0.000 2.527 121 S HA 0.355 4.825 4.470 0.000 0.000 0.222 121 S C 0.903 175.436 174.600 -0.111 0.000 0.985 121 S CA 0.302 58.473 58.200 -0.049 0.000 0.921 121 S CB -0.374 62.797 63.200 -0.048 0.000 0.772 121 S HN 1.136 nan 8.310 nan 0.000 0.529 122 A N 2.504 125.190 122.820 -0.222 0.000 2.498 122 A HA 0.383 4.703 4.320 0.000 0.000 0.239 122 A C 0.501 177.869 177.584 -0.360 0.000 1.068 122 A CA -0.555 51.227 52.037 -0.426 0.000 0.766 122 A CB 0.010 18.486 19.000 -0.873 0.000 1.003 122 A HN 0.706 nan 8.150 nan 0.000 0.497 123 Q N 0.958 120.608 119.800 -0.251 0.000 2.221 123 Q HA 0.452 4.792 4.340 0.000 0.000 0.242 123 Q C -0.556 175.492 176.000 0.081 0.000 0.940 123 Q CA -0.647 55.119 55.803 -0.062 0.000 0.896 123 Q CB 0.290 29.011 28.738 -0.028 0.000 1.226 123 Q HN 0.499 nan 8.270 nan 0.000 0.463 124 T N 2.689 117.361 114.554 0.197 0.000 2.761 124 T HA 0.067 4.417 4.350 0.000 0.000 0.262 124 T C -0.196 174.646 174.700 0.236 0.000 0.968 124 T CA 0.504 62.772 62.100 0.280 0.000 1.235 124 T CB -0.615 68.355 68.868 0.170 0.000 0.925 124 T HN 0.603 nan 8.240 nan 0.000 0.545 125 T N 1.644 116.383 114.554 0.309 0.000 2.829 125 T HA 0.706 5.056 4.350 0.000 0.000 0.280 125 T C 0.157 175.016 174.700 0.265 0.000 0.999 125 T CA -0.898 61.336 62.100 0.224 0.000 0.983 125 T CB 1.268 70.215 68.868 0.133 0.000 0.968 125 T HN 0.547 nan 8.240 nan 0.000 0.446 126 A N 5.698 128.634 122.820 0.193 0.000 2.346 126 A HA 0.703 5.023 4.320 0.000 0.000 0.252 126 A C -2.170 175.434 177.584 0.033 0.000 1.089 126 A CA -1.360 50.759 52.037 0.137 0.000 0.797 126 A CB -0.190 18.881 19.000 0.117 0.000 1.047 126 A HN 0.812 nan 8.150 nan 0.000 0.494 127 P HA 0.318 nan 4.420 nan 0.000 0.282 127 P C -0.735 176.513 177.300 -0.086 0.000 1.259 127 P CA -0.349 62.728 63.100 -0.039 0.000 0.826 127 P CB 1.440 33.050 31.700 -0.151 0.000 1.064 128 S N 0.213 115.841 115.700 -0.120 0.000 2.451 128 S HA 0.416 4.886 4.470 0.000 0.000 0.301 128 S C -0.195 174.105 174.600 -0.500 0.000 1.116 128 S CA -0.580 57.445 58.200 -0.292 0.000 1.093 128 S CB 0.840 63.886 63.200 -0.256 0.000 1.017 128 S HN 0.212 nan 8.310 nan 0.000 0.482 129 V N 4.505 124.081 119.914 -0.563 0.000 2.409 129 V HA 0.443 4.563 4.120 0.000 0.000 0.291 129 V C -1.457 174.325 176.094 -0.519 0.000 1.020 129 V CA -0.637 61.388 62.300 -0.459 0.000 0.848 129 V CB 0.663 32.340 31.823 -0.243 0.000 0.990 129 V HN 0.789 nan 8.190 nan 0.000 0.430 130 Y N 6.164 126.478 120.300 0.023 0.000 2.393 130 Y HA 0.584 5.134 4.550 0.000 0.000 0.341 130 Y C -2.119 173.810 175.900 0.048 0.000 0.988 130 Y CA -3.173 54.948 58.100 0.035 0.000 1.078 130 Y CB 1.807 40.291 38.460 0.040 0.000 1.203 130 Y HN 0.406 nan 8.280 nan 0.000 0.453 131 P HA 0.295 nan 4.420 nan 0.000 0.277 131 P C -1.055 176.347 177.300 0.170 0.000 1.240 131 P CA -0.249 62.955 63.100 0.173 0.000 0.798 131 P CB 1.693 33.490 31.700 0.162 0.000 0.979 132 L N 1.762 123.077 121.223 0.153 0.000 2.401 132 L HA 0.586 4.926 4.340 0.000 0.000 0.263 132 L C 0.136 177.037 176.870 0.051 0.000 1.004 132 L CA -0.576 54.327 54.840 0.104 0.000 0.881 132 L CB 1.421 43.541 42.059 0.102 0.000 1.219 132 L HN 0.386 nan 8.230 nan 0.000 0.441 133 A N 4.310 127.170 122.820 0.065 0.000 2.340 133 A HA 0.935 5.256 4.320 0.000 0.000 0.331 133 A C -2.345 175.276 177.584 0.062 0.000 1.140 133 A CA -1.302 50.769 52.037 0.056 0.000 0.801 133 A CB 0.710 19.825 19.000 0.191 0.000 1.234 133 A HN 0.457 nan 8.150 nan 0.000 0.469 134 P HA 0.366 nan 4.420 nan 0.000 0.268 134 P C 0.294 177.647 177.300 0.088 0.000 1.205 134 P CA 0.482 63.614 63.100 0.054 0.000 0.771 134 P CB 1.393 33.126 31.700 0.054 0.000 0.858 135 G N 0.579 109.416 108.800 0.062 0.000 3.193 135 G HA2 0.032 3.992 3.960 0.000 0.000 0.186 135 G HA3 0.032 3.992 3.960 0.000 0.000 0.186 135 G C -0.588 174.340 174.900 0.047 0.000 1.536 135 G CA -0.253 44.885 45.100 0.063 0.000 0.943 135 G HN 0.575 nan 8.290 nan 0.000 0.781 136 C N 2.747 122.068 119.300 0.034 0.000 1.876 136 C HA 0.357 4.817 4.460 0.000 0.000 0.471 136 C C 1.706 176.710 174.990 0.024 0.000 1.351 136 C CA 0.724 59.757 59.018 0.025 0.000 1.621 136 C CB -2.324 25.426 27.740 0.017 0.000 2.962 136 C HN 1.691 nan 8.230 nan 0.000 0.613 137 G N 3.566 112.382 108.800 0.026 0.000 2.370 137 G HA2 -0.204 3.756 3.960 0.000 0.000 0.293 137 G HA3 -0.204 3.756 3.960 0.000 0.000 0.293 137 G C -0.582 174.333 174.900 0.025 0.000 0.992 137 G CA 0.589 45.703 45.100 0.024 0.000 1.247 137 G HN 0.875 nan 8.290 nan 0.000 0.505 138 D N -0.633 119.787 120.400 0.034 0.000 2.505 138 D HA 0.621 5.261 4.640 0.000 0.000 0.249 138 D C 1.754 178.078 176.300 0.039 0.000 1.082 138 D CA 0.379 54.399 54.000 0.033 0.000 0.839 138 D CB 1.092 41.912 40.800 0.033 0.000 1.317 138 D HN 0.244 nan 8.370 nan 0.000 0.497 139 T N 0.760 115.333 114.554 0.032 0.000 2.580 139 T HA -0.084 4.266 4.350 0.000 0.000 0.265 139 T C 0.662 175.388 174.700 0.044 0.000 1.063 139 T CA 1.616 63.736 62.100 0.033 0.000 1.170 139 T CB -1.319 67.563 68.868 0.023 0.000 0.863 139 T HN 1.229 nan 8.240 nan 0.000 0.418 140 T N -0.359 114.219 114.554 0.041 0.000 0.543 140 T HA -0.137 4.213 4.350 0.000 0.000 0.774 140 T C -0.039 174.689 174.700 0.047 0.000 0.992 140 T CA 0.208 62.337 62.100 0.048 0.000 4.075 140 T CB -1.788 67.130 68.868 0.084 0.000 2.302 140 T HN 0.997 nan 8.240 nan 0.000 0.398 141 S N 1.201 116.923 115.700 0.036 0.000 2.602 141 S HA 0.529 5.000 4.470 0.000 0.000 0.257 141 S C 1.808 176.436 174.600 0.048 0.000 1.250 141 S CA 0.446 58.665 58.200 0.032 0.000 0.986 141 S CB 1.089 64.300 63.200 0.018 0.000 1.040 141 S HN 1.354 nan 8.310 nan 0.000 0.562 142 S N -0.474 115.249 115.700 0.039 0.000 2.395 142 S HA 0.056 4.526 4.470 0.000 0.000 0.225 142 S C 0.827 175.459 174.600 0.053 0.000 1.027 142 S CA 1.242 59.471 58.200 0.047 0.000 0.965 142 S CB -0.504 62.715 63.200 0.031 0.000 0.812 142 S HN 0.902 nan 8.310 nan 0.000 0.482 143 T N 1.306 115.877 114.554 0.029 0.000 2.756 143 T HA 0.633 4.983 4.350 0.000 0.000 0.290 143 T C -0.644 174.049 174.700 -0.011 0.000 0.985 143 T CA -0.691 61.416 62.100 0.012 0.000 0.955 143 T CB 1.157 70.022 68.868 -0.006 0.000 0.930 143 T HN -0.063 nan 8.240 nan 0.000 0.451 144 V N 4.969 124.866 119.914 -0.029 0.000 2.481 144 V HA 0.577 4.697 4.120 0.000 0.000 0.286 144 V C 1.068 177.040 176.094 -0.204 0.000 1.042 144 V CA -0.717 61.519 62.300 -0.107 0.000 0.928 144 V CB 1.581 33.302 31.823 -0.171 0.000 0.986 144 V HN 1.096 nan 8.190 nan 0.000 0.462 145 T N 5.595 120.040 114.554 -0.182 0.000 2.799 145 T HA 0.727 5.078 4.350 0.000 0.000 0.286 145 T C -0.689 173.845 174.700 -0.276 0.000 0.973 145 T CA -0.369 61.606 62.100 -0.208 0.000 1.035 145 T CB 0.456 69.258 68.868 -0.110 0.000 0.932 145 T HN 0.393 nan 8.240 nan 0.000 0.469 146 L N 2.865 123.872 121.223 -0.359 0.000 2.256 146 L HA 0.953 5.293 4.340 0.000 0.000 0.261 146 L C 0.769 177.525 176.870 -0.190 0.000 1.022 146 L CA -1.162 53.476 54.840 -0.337 0.000 0.828 146 L CB 2.203 43.960 42.059 -0.504 0.000 1.374 146 L HN 0.960 nan 8.230 nan 0.000 0.436 147 G N -1.077 107.745 108.800 0.036 0.000 2.663 147 G HA2 0.597 4.558 3.960 0.000 0.000 0.299 147 G HA3 0.597 4.558 3.960 0.000 0.000 0.299 147 G C -2.231 172.933 174.900 0.440 0.000 1.372 147 G CA -0.336 44.928 45.100 0.274 0.000 0.781 147 G HN 0.582 nan 8.290 nan 0.000 0.491 148 c N -0.387 118.445 118.600 0.387 0.000 2.701 148 c HA 0.607 5.177 4.570 0.000 0.000 0.336 148 c C -0.765 173.422 174.090 0.163 0.000 1.123 148 c CA -0.613 55.839 56.329 0.205 0.000 1.326 148 c CB 0.769 43.276 42.510 -0.005 0.000 1.833 148 c HN 0.783 nan 8.230 nan 0.000 0.473 149 L N 5.034 126.345 121.223 0.147 0.000 2.264 149 L HA 0.711 5.052 4.340 0.000 0.000 0.289 149 L C -0.583 176.333 176.870 0.076 0.000 1.044 149 L CA 0.221 55.155 54.840 0.156 0.000 0.807 149 L CB 1.112 43.319 42.059 0.247 0.000 1.192 149 L HN 0.495 nan 8.230 nan 0.000 0.425 150 V N 6.020 125.983 119.914 0.082 0.000 2.313 150 V HA 0.459 4.579 4.120 0.000 0.000 0.278 150 V C 0.006 176.197 176.094 0.161 0.000 1.017 150 V CA -0.658 61.663 62.300 0.035 0.000 0.823 150 V CB 0.983 32.798 31.823 -0.014 0.000 1.010 150 V HN 0.757 nan 8.190 nan 0.000 0.443 151 K N 3.199 123.660 120.400 0.103 0.000 2.259 151 K HA 0.658 4.978 4.320 0.000 0.000 0.252 151 K C 0.544 177.227 176.600 0.137 0.000 0.936 151 K CA -0.018 56.360 56.287 0.152 0.000 0.810 151 K CB 1.771 34.379 32.500 0.180 0.000 1.143 151 K HN 0.932 nan 8.250 nan 0.000 0.427 152 G N 3.648 112.508 108.800 0.100 0.000 2.381 152 G HA2 -0.264 3.696 3.960 0.000 0.000 0.281 152 G HA3 -0.264 3.696 3.960 0.000 0.000 0.281 152 G C -0.947 174.011 174.900 0.096 0.000 0.984 152 G CA 1.010 46.141 45.100 0.051 0.000 1.339 152 G HN 0.619 nan 8.290 nan 0.000 0.485 153 Y N -0.771 119.551 120.300 0.037 0.000 2.605 153 Y HA 0.895 5.446 4.550 0.000 0.000 0.343 153 Y C -0.769 175.247 175.900 0.192 0.000 1.036 153 Y CA -3.355 54.736 58.100 -0.016 0.000 1.065 153 Y CB 1.615 39.910 38.460 -0.275 0.000 1.288 153 Y HN 0.722 nan 8.280 nan 0.000 0.481 154 F N 3.264 123.360 119.950 0.243 0.000 2.669 154 F HA 0.635 5.162 4.527 0.000 0.000 0.315 154 F C -3.186 172.878 175.800 0.440 0.000 1.109 154 F CA -1.744 56.418 58.000 0.269 0.000 1.028 154 F CB 2.222 41.228 39.000 0.010 0.000 1.287 154 F HN 0.500 nan 8.300 nan 0.000 0.452 155 P HA 0.299 nan 4.420 nan 0.000 0.304 155 P C -1.011 176.392 177.300 0.171 0.000 1.310 155 P CA -0.312 62.360 63.100 -0.713 0.000 0.796 155 P CB 1.413 32.502 31.700 -1.019 0.000 1.297 156 E N 0.203 120.488 120.200 0.142 0.000 2.425 156 E HA 0.143 4.494 4.350 0.000 0.000 0.258 156 E C -1.722 174.935 176.600 0.094 0.000 1.151 156 E CA -0.598 55.905 56.400 0.170 0.000 0.958 156 E CB -0.338 29.312 29.700 -0.084 0.000 0.968 156 E HN 0.469 nan 8.360 nan 0.000 0.451 157 P HA 0.358 nan 4.420 nan 0.000 0.310 157 P C -1.015 176.310 177.300 0.041 0.000 1.292 157 P CA -0.547 62.595 63.100 0.070 0.000 0.861 157 P CB 1.368 33.068 31.700 -0.001 0.000 1.337 158 V N -4.755 115.091 119.914 -0.113 0.000 3.074 158 V HA 0.818 4.938 4.120 0.000 0.000 0.314 158 V C -0.644 175.367 176.094 -0.138 0.000 1.117 158 V CA -0.574 61.589 62.300 -0.229 0.000 1.014 158 V CB 1.417 32.875 31.823 -0.609 0.000 1.057 158 V HN 0.511 nan 8.190 nan 0.000 0.438 159 T N 1.906 116.380 114.554 -0.133 0.000 2.809 159 T HA 0.690 5.040 4.350 0.000 0.000 0.284 159 T C -0.745 173.874 174.700 -0.136 0.000 0.992 159 T CA -0.294 61.744 62.100 -0.104 0.000 0.957 159 T CB 1.379 70.199 68.868 -0.080 0.000 0.942 159 T HN 0.758 nan 8.240 nan 0.000 0.439 160 V N 4.224 124.063 119.914 -0.125 0.000 2.540 160 V HA 0.808 4.928 4.120 0.000 0.000 0.302 160 V C 0.249 176.236 176.094 -0.180 0.000 1.035 160 V CA -0.767 61.416 62.300 -0.196 0.000 0.873 160 V CB 1.865 33.583 31.823 -0.175 0.000 0.992 160 V HN 1.092 nan 8.190 nan 0.000 0.428 161 T N 0.058 114.443 114.554 -0.282 0.000 2.883 161 T HA 0.735 5.085 4.350 0.000 0.000 0.296 161 T C -1.560 172.962 174.700 -0.297 0.000 1.117 161 T CA -0.757 61.248 62.100 -0.157 0.000 1.006 161 T CB 1.853 70.679 68.868 -0.069 0.000 1.191 161 T HN 0.439 nan 8.240 nan 0.000 0.508 162 W N 0.428 121.713 121.300 -0.024 0.000 2.702 162 W HA 0.589 5.249 4.660 0.000 0.000 0.331 162 W C 0.110 176.624 176.519 -0.008 0.000 1.049 162 W CA -0.408 56.927 57.345 -0.017 0.000 1.230 162 W CB 0.880 30.326 29.460 -0.024 0.000 1.408 162 W HN 0.850 nan 8.180 nan 0.000 0.492 163 N N 1.500 120.329 118.700 0.215 0.000 2.716 163 N HA -0.243 4.498 4.740 0.000 0.000 0.250 163 N C 0.027 175.586 175.510 0.082 0.000 1.033 163 N CA 1.573 54.706 53.050 0.138 0.000 0.727 163 N CB -1.445 37.132 38.487 0.150 0.000 0.950 163 N HN 0.488 nan 8.380 nan 0.000 0.541 164 S N -2.223 113.503 115.700 0.045 0.000 3.550 164 S HA -0.115 4.355 4.470 0.000 0.000 0.372 164 S C 1.527 176.146 174.600 0.031 0.000 0.966 164 S CA 1.659 59.870 58.200 0.018 0.000 1.229 164 S CB -1.573 61.635 63.200 0.012 0.000 0.917 164 S HN 1.433 nan 8.310 nan 0.000 0.496 165 G N 0.220 109.051 108.800 0.053 0.000 2.377 165 G HA2 -0.297 3.663 3.960 0.000 0.000 0.250 165 G HA3 -0.297 3.663 3.960 0.000 0.000 0.250 165 G C 1.154 176.087 174.900 0.055 0.000 1.039 165 G CA 1.044 46.175 45.100 0.052 0.000 0.625 165 G HN 1.804 nan 8.290 nan 0.000 0.526 166 A N -0.510 122.343 122.820 0.055 0.000 1.958 166 A HA 0.239 4.559 4.320 0.000 0.000 0.221 166 A C 1.595 179.209 177.584 0.049 0.000 1.178 166 A CA 2.103 54.168 52.037 0.048 0.000 0.642 166 A CB -0.127 18.903 19.000 0.050 0.000 0.816 166 A HN 1.531 nan 8.150 nan 0.000 0.453 167 L N 0.521 121.789 121.223 0.075 0.000 2.387 167 L HA 0.445 4.785 4.340 0.000 0.000 0.259 167 L C 0.685 177.585 176.870 0.050 0.000 1.050 167 L CA 0.612 55.483 54.840 0.052 0.000 0.922 167 L CB 0.904 43.001 42.059 0.063 0.000 1.280 167 L HN 0.175 nan 8.230 nan 0.000 0.449 168 S N -0.081 115.630 115.700 0.018 0.000 2.575 168 S HA 0.120 4.590 4.470 0.000 0.000 0.237 168 S C 1.241 175.808 174.600 -0.054 0.000 0.975 168 S CA 0.021 58.224 58.200 0.005 0.000 0.960 168 S CB -0.302 62.906 63.200 0.012 0.000 0.822 168 S HN 0.717 nan 8.310 nan 0.000 0.472 169 S N 2.375 118.032 115.700 -0.071 0.000 2.233 169 S HA -0.155 4.315 4.470 0.000 0.000 0.334 169 S C 0.394 174.904 174.600 -0.150 0.000 1.401 169 S CA 0.933 59.077 58.200 -0.094 0.000 2.486 169 S CB -1.195 61.951 63.200 -0.090 0.000 0.525 169 S HN 0.441 nan 8.310 nan 0.000 0.348 170 D N 0.859 121.151 120.400 -0.181 0.000 2.402 170 D HA 0.453 5.093 4.640 0.000 0.000 0.235 170 D C -1.238 174.844 176.300 -0.363 0.000 1.226 170 D CA -0.087 53.760 54.000 -0.255 0.000 0.918 170 D CB -0.025 40.672 40.800 -0.171 0.000 1.043 170 D HN 0.341 nan 8.370 nan 0.000 0.506 171 V N 4.416 124.076 119.914 -0.424 0.000 2.540 171 V HA 0.382 4.502 4.120 0.000 0.000 0.302 171 V C -0.624 175.178 176.094 -0.487 0.000 1.035 171 V CA -0.811 61.268 62.300 -0.367 0.000 0.873 171 V CB 1.793 33.528 31.823 -0.147 0.000 0.992 171 V HN 0.514 nan 8.190 nan 0.000 0.428 172 H N 1.383 120.368 119.070 -0.142 0.000 2.800 172 H HA 0.513 5.069 4.556 0.000 0.000 0.322 172 H C -0.419 174.689 175.328 -0.368 0.000 0.979 172 H CA -0.386 55.474 56.048 -0.315 0.000 1.277 172 H CB 1.594 31.084 29.762 -0.452 0.000 1.484 172 H HN 0.588 nan 8.280 nan 0.000 0.512 173 T N 4.586 119.016 114.554 -0.206 0.000 2.756 173 T HA 0.249 4.599 4.350 0.000 0.000 0.290 173 T C -0.222 174.333 174.700 -0.242 0.000 0.985 173 T CA -0.606 61.433 62.100 -0.101 0.000 0.955 173 T CB -0.026 68.844 68.868 0.003 0.000 0.930 173 T HN 0.231 nan 8.240 nan 0.000 0.451 174 F N 4.997 125.006 119.950 0.099 0.000 2.399 174 F HA 0.346 4.873 4.527 0.000 0.000 0.342 174 F C -1.309 174.522 175.800 0.053 0.000 1.106 174 F CA -2.368 55.672 58.000 0.067 0.000 1.196 174 F CB 0.194 39.230 39.000 0.060 0.000 1.163 174 F HN 0.339 nan 8.300 nan 0.000 0.547 175 P HA 0.079 nan 4.420 nan 0.000 0.267 175 P C -0.593 176.774 177.300 0.112 0.000 1.200 175 P CA -0.229 62.935 63.100 0.107 0.000 0.772 175 P CB 0.576 32.325 31.700 0.081 0.000 0.855 176 A N 2.756 125.600 122.820 0.041 0.000 2.366 176 A HA 0.426 4.747 4.320 0.000 0.000 0.250 176 A C -0.078 177.537 177.584 0.052 0.000 1.099 176 A CA -0.118 51.936 52.037 0.028 0.000 0.794 176 A CB 0.149 19.053 19.000 -0.159 0.000 1.056 176 A HN 0.407 nan 8.150 nan 0.000 0.499 177 V N 0.434 120.426 119.914 0.130 0.000 2.888 177 V HA 0.280 4.400 4.120 0.000 0.000 0.309 177 V C -0.541 175.703 176.094 0.251 0.000 1.114 177 V CA -0.409 61.989 62.300 0.164 0.000 0.940 177 V CB 1.905 33.790 31.823 0.104 0.000 1.021 177 V HN 0.727 nan 8.190 nan 0.000 0.426 178 L N 4.136 125.490 121.223 0.219 0.000 2.334 178 L HA 0.442 4.782 4.340 0.000 0.000 0.286 178 L C 0.239 177.123 176.870 0.024 0.000 1.108 178 L CA 0.233 55.129 54.840 0.094 0.000 0.875 178 L CB 0.644 42.749 42.059 0.076 0.000 1.246 178 L HN 0.714 nan 8.230 nan 0.000 0.439 179 Q N 3.180 122.977 119.800 -0.005 0.000 2.400 179 Q HA 0.211 4.551 4.340 0.000 0.000 0.255 179 Q C -0.230 175.744 176.000 -0.044 0.000 1.008 179 Q CA -0.412 55.385 55.803 -0.011 0.000 0.841 179 Q CB 1.015 29.755 28.738 0.003 0.000 1.220 179 Q HN 0.650 nan 8.270 nan 0.000 0.474 180 S N 3.414 119.086 115.700 -0.045 0.000 3.484 180 S HA -0.216 4.254 4.470 0.000 0.000 0.384 180 S C 0.858 175.396 174.600 -0.103 0.000 0.932 180 S CA 0.777 58.940 58.200 -0.061 0.000 1.293 180 S CB -1.774 61.398 63.200 -0.047 0.000 0.919 180 S HN 1.346 nan 8.310 nan 0.000 0.540 181 G N -0.671 108.049 108.800 -0.134 0.000 2.196 181 G HA2 -0.309 3.651 3.960 0.000 0.000 0.268 181 G HA3 -0.309 3.651 3.960 0.000 0.000 0.268 181 G C -0.057 174.680 174.900 -0.272 0.000 0.975 181 G CA 0.726 45.699 45.100 -0.211 0.000 0.648 181 G HN 0.794 nan 8.290 nan 0.000 0.538 182 L N -1.006 120.082 121.223 -0.225 0.000 2.401 182 L HA 0.609 4.949 4.340 0.000 0.000 0.266 182 L C -0.273 176.434 176.870 -0.272 0.000 0.991 182 L CA -1.560 53.148 54.840 -0.220 0.000 0.818 182 L CB 1.560 43.548 42.059 -0.118 0.000 1.321 182 L HN -0.009 nan 8.230 nan 0.000 0.413 183 Y N 0.694 120.803 120.300 -0.318 0.000 2.309 183 Y HA 0.431 4.981 4.550 0.000 0.000 0.327 183 Y C 0.453 176.024 175.900 -0.548 0.000 1.172 183 Y CA -0.496 57.263 58.100 -0.568 0.000 1.280 183 Y CB 1.534 39.357 38.460 -1.061 0.000 1.234 183 Y HN 0.373 nan 8.280 nan 0.000 0.512 184 T N 5.307 119.860 114.554 -0.002 0.000 2.881 184 T HA 0.660 5.010 4.350 0.000 0.000 0.290 184 T C -1.313 173.508 174.700 0.202 0.000 1.000 184 T CA -0.647 61.525 62.100 0.119 0.000 0.978 184 T CB 1.050 69.975 68.868 0.094 0.000 0.997 184 T HN 0.457 nan 8.240 nan 0.000 0.443 185 L N 0.501 121.889 121.223 0.275 0.000 2.409 185 L HA 0.983 5.323 4.340 0.000 0.000 0.255 185 L C -0.811 176.184 176.870 0.207 0.000 1.027 185 L CA -0.463 54.520 54.840 0.239 0.000 0.834 185 L CB 1.806 44.022 42.059 0.262 0.000 1.426 185 L HN 0.490 nan 8.230 nan 0.000 0.411 186 T N 0.832 115.534 114.554 0.246 0.000 2.893 186 T HA 0.773 5.123 4.350 0.000 0.000 0.291 186 T C -1.250 173.716 174.700 0.445 0.000 1.028 186 T CA -0.393 61.876 62.100 0.282 0.000 0.995 186 T CB 1.432 70.394 68.868 0.156 0.000 1.051 186 T HN 0.892 nan 8.240 nan 0.000 0.470 187 S N 1.699 117.653 115.700 0.424 0.000 2.575 187 S HA 0.699 5.169 4.470 0.000 0.000 0.278 187 S C -0.776 174.143 174.600 0.532 0.000 1.139 187 S CA -0.655 57.831 58.200 0.477 0.000 0.954 187 S CB 0.933 64.391 63.200 0.430 0.000 1.054 187 S HN 0.835 nan 8.310 nan 0.000 0.483 188 S N 2.964 118.895 115.700 0.386 0.000 2.568 188 S HA 0.913 5.384 4.470 0.000 0.000 0.302 188 S C -0.631 173.810 174.600 -0.264 0.000 1.082 188 S CA -0.695 57.579 58.200 0.123 0.000 1.009 188 S CB 1.587 64.921 63.200 0.224 0.000 1.069 188 S HN 1.150 nan 8.310 nan 0.000 0.500 189 V N 0.360 119.906 119.914 -0.612 0.000 3.159 189 V HA 0.795 4.915 4.120 0.000 0.000 0.308 189 V C -1.045 174.751 176.094 -0.498 0.000 1.190 189 V CA -0.257 61.563 62.300 -0.800 0.000 1.037 189 V CB 2.278 33.112 31.823 -1.648 0.000 1.060 189 V HN 1.125 nan 8.190 nan 0.000 0.437 190 T N 2.543 116.869 114.554 -0.379 0.000 2.863 190 T HA 0.711 5.061 4.350 0.000 0.000 0.285 190 T C -1.194 173.383 174.700 -0.204 0.000 1.009 190 T CA -0.191 61.760 62.100 -0.249 0.000 0.989 190 T CB 1.379 70.154 68.868 -0.155 0.000 1.004 190 T HN 1.029 nan 8.240 nan 0.000 0.455 191 S N 1.967 117.576 115.700 -0.152 0.000 2.603 191 S HA 0.612 5.082 4.470 0.000 0.000 0.274 191 S C -0.767 173.846 174.600 0.022 0.000 1.168 191 S CA -0.627 57.539 58.200 -0.056 0.000 0.963 191 S CB 1.212 64.399 63.200 -0.022 0.000 1.078 191 S HN 0.582 nan 8.310 nan 0.000 0.477 192 S N 2.216 117.938 115.700 0.036 0.000 2.672 192 S HA 0.607 5.077 4.470 0.000 0.000 0.276 192 S C 0.301 174.957 174.600 0.094 0.000 1.207 192 S CA 0.249 58.484 58.200 0.058 0.000 1.002 192 S CB 1.153 64.372 63.200 0.032 0.000 0.998 192 S HN 1.941 nan 8.310 nan 0.000 0.542 193 T N -1.551 113.063 114.554 0.101 0.000 4.131 193 T HA -0.215 4.135 4.350 0.000 0.000 0.347 193 T C 0.623 175.435 174.700 0.186 0.000 0.755 193 T CA 1.264 63.424 62.100 0.099 0.000 1.936 193 T CB -2.585 66.325 68.868 0.069 0.000 1.861 193 T HN 0.845 nan 8.240 nan 0.000 0.863 194 W N 1.761 123.059 121.300 -0.004 0.000 2.194 194 W HA -0.170 4.490 4.660 0.000 0.000 0.323 194 W C -1.261 175.263 176.519 0.008 0.000 1.222 194 W CA 1.870 59.213 57.345 -0.002 0.000 1.136 194 W CB -1.245 28.213 29.460 -0.003 0.000 1.162 194 W HN 0.426 nan 8.180 nan 0.000 0.466 195 P HA -0.205 nan 4.420 nan 0.000 0.215 195 P C 1.673 178.715 177.300 -0.430 0.000 1.157 195 P CA 3.070 65.543 63.100 -1.045 0.000 0.868 195 P CB -0.545 30.621 31.700 -0.889 0.000 0.788 196 S N -2.095 113.482 115.700 -0.205 0.000 2.720 196 S HA 0.017 4.487 4.470 0.000 0.000 0.222 196 S C 1.723 176.303 174.600 -0.033 0.000 0.958 196 S CA 0.273 58.408 58.200 -0.109 0.000 0.943 196 S CB -0.428 62.729 63.200 -0.072 0.000 0.779 196 S HN 0.005 nan 8.310 nan 0.000 0.526 197 Q N 1.188 120.998 119.800 0.017 0.000 2.471 197 Q HA 0.284 4.625 4.340 0.000 0.000 0.241 197 Q C -0.345 175.718 176.000 0.106 0.000 0.886 197 Q CA 0.908 56.755 55.803 0.074 0.000 0.953 197 Q CB 0.424 29.227 28.738 0.109 0.000 1.108 197 Q HN 0.469 nan 8.270 nan 0.000 0.575 198 T N -0.873 113.785 114.554 0.173 0.000 0.660 198 T HA -0.013 4.338 4.350 0.000 0.000 0.762 198 T C -1.580 173.270 174.700 0.249 0.000 0.990 198 T CA 0.310 62.531 62.100 0.202 0.000 4.021 198 T CB -0.860 68.078 68.868 0.116 0.000 2.273 198 T HN 0.052 nan 8.240 nan 0.000 0.396 199 V N 4.901 125.009 119.914 0.323 0.000 2.638 199 V HA 0.825 4.945 4.120 0.000 0.000 0.306 199 V C 0.048 176.328 176.094 0.310 0.000 1.052 199 V CA -0.525 61.956 62.300 0.302 0.000 0.885 199 V CB 2.685 34.654 31.823 0.244 0.000 0.999 199 V HN 1.024 nan 8.190 nan 0.000 0.424 200 T N 3.124 117.856 114.554 0.296 0.000 2.971 200 T HA 0.402 4.752 4.350 0.000 0.000 0.304 200 T C -0.420 174.290 174.700 0.016 0.000 1.038 200 T CA -0.494 61.700 62.100 0.157 0.000 1.007 200 T CB 1.332 70.248 68.868 0.080 0.000 1.055 200 T HN 0.978 nan 8.240 nan 0.000 0.451 201 c N 2.900 121.324 118.600 -0.293 0.000 2.370 201 c HA 0.762 5.333 4.570 0.000 0.000 0.354 201 c C -0.217 173.601 174.090 -0.454 0.000 1.218 201 c CA -0.958 54.867 56.329 -0.839 0.000 2.154 201 c CB 0.019 41.614 42.510 -1.525 0.000 2.391 201 c HN 0.800 nan 8.230 nan 0.000 0.540 202 N N 2.501 120.938 118.700 -0.439 0.000 2.479 202 N HA 0.504 5.244 4.740 0.000 0.000 0.261 202 N C -1.096 174.255 175.510 -0.264 0.000 0.979 202 N CA -0.206 52.689 53.050 -0.257 0.000 0.930 202 N CB 1.995 40.380 38.487 -0.170 0.000 1.172 202 N HN 0.654 nan 8.380 nan 0.000 0.499 203 V N 0.746 120.527 119.914 -0.221 0.000 2.581 203 V HA 0.865 4.985 4.120 0.000 0.000 0.303 203 V C -0.003 176.003 176.094 -0.147 0.000 1.041 203 V CA -0.803 61.375 62.300 -0.204 0.000 0.907 203 V CB 1.533 33.227 31.823 -0.214 0.000 0.994 203 V HN 0.777 nan 8.190 nan 0.000 0.442 204 A N 2.439 125.180 122.820 -0.132 0.000 2.455 204 A HA 0.713 5.034 4.320 0.000 0.000 0.300 204 A C -1.099 176.460 177.584 -0.041 0.000 1.040 204 A CA -0.508 51.483 52.037 -0.077 0.000 0.697 204 A CB 1.343 20.303 19.000 -0.067 0.000 1.265 204 A HN 0.999 nan 8.150 nan 0.000 0.407 205 H N 3.869 122.857 119.070 -0.137 0.000 2.860 205 H HA 0.340 4.896 4.556 0.000 0.000 0.312 205 H C -2.404 172.882 175.328 -0.069 0.000 0.995 205 H CA -2.062 53.907 56.048 -0.131 0.000 1.311 205 H CB 2.241 31.929 29.762 -0.123 0.000 1.478 205 H HN 0.374 nan 8.280 nan 0.000 0.508 206 P HA -0.040 nan 4.420 nan 0.000 0.217 206 P C 1.213 178.350 177.300 -0.271 0.000 1.154 206 P CA 1.177 64.174 63.100 -0.172 0.000 0.841 206 P CB 0.176 31.803 31.700 -0.122 0.000 0.788 207 A N -0.155 122.365 122.820 -0.499 0.000 2.272 207 A HA -0.088 4.232 4.320 0.000 0.000 0.213 207 A C 1.626 179.049 177.584 -0.267 0.000 1.183 207 A CA 1.872 53.673 52.037 -0.394 0.000 0.719 207 A CB -1.260 17.489 19.000 -0.418 0.000 0.771 207 A HN 0.355 nan 8.150 nan 0.000 0.484 208 S N -2.442 113.126 115.700 -0.219 0.000 2.911 208 S HA 0.200 4.670 4.470 0.000 0.000 0.261 208 S C 0.524 175.120 174.600 -0.006 0.000 1.021 208 S CA 0.851 59.041 58.200 -0.017 0.000 1.222 208 S CB -0.947 62.348 63.200 0.157 0.000 1.171 208 S HN 1.737 nan 8.310 nan 0.000 0.669 209 S N 0.240 115.915 115.700 -0.043 0.000 3.559 209 S HA -0.172 4.298 4.470 0.000 0.000 0.369 209 S C 0.028 174.627 174.600 -0.003 0.000 0.987 209 S CA 0.894 59.079 58.200 -0.025 0.000 1.187 209 S CB -2.893 60.294 63.200 -0.022 0.000 0.914 209 S HN 0.670 nan 8.310 nan 0.000 0.480 210 T N 2.598 117.163 114.554 0.018 0.000 2.799 210 T HA 0.580 4.930 4.350 0.000 0.000 0.286 210 T C 0.026 174.721 174.700 -0.008 0.000 0.973 210 T CA -0.672 61.440 62.100 0.020 0.000 1.035 210 T CB 1.192 70.093 68.868 0.055 0.000 0.932 210 T HN 0.664 nan 8.240 nan 0.000 0.469 211 K N 1.894 122.279 120.400 -0.025 0.000 2.668 211 K HA 0.640 4.960 4.320 0.000 0.000 0.246 211 K C -1.536 175.033 176.600 -0.051 0.000 0.976 211 K CA -0.852 55.409 56.287 -0.043 0.000 0.902 211 K CB 1.346 33.824 32.500 -0.037 0.000 1.172 211 K HN 0.250 nan 8.250 nan 0.000 0.452 212 V N 1.626 121.496 119.914 -0.074 0.000 2.628 212 V HA 0.320 4.440 4.120 0.000 0.000 0.306 212 V C -0.725 175.312 176.094 -0.094 0.000 1.045 212 V CA -0.782 61.471 62.300 -0.078 0.000 0.905 212 V CB 1.914 33.681 31.823 -0.093 0.000 0.997 212 V HN 0.721 nan 8.190 nan 0.000 0.436 213 D N 3.231 123.588 120.400 -0.072 0.000 2.458 213 D HA 0.267 4.907 4.640 0.000 0.000 0.258 213 D C -0.259 176.010 176.300 -0.053 0.000 1.134 213 D CA -0.479 53.478 54.000 -0.071 0.000 0.915 213 D CB 1.299 42.073 40.800 -0.042 0.000 1.028 213 D HN 0.210 nan 8.370 nan 0.000 0.508 214 K N 1.629 121.984 120.400 -0.075 0.000 2.258 214 K HA 0.202 4.522 4.320 0.000 0.000 0.284 214 K C 0.154 176.763 176.600 0.015 0.000 1.051 214 K CA -0.352 55.917 56.287 -0.029 0.000 0.923 214 K CB 1.756 34.232 32.500 -0.039 0.000 1.046 214 K HN 0.229 nan 8.250 nan 0.000 0.474 215 K N 2.082 122.518 120.400 0.061 0.000 2.118 215 K HA 0.321 4.641 4.320 0.000 0.000 0.267 215 K C -0.398 176.302 176.600 0.167 0.000 0.991 215 K CA -0.636 55.720 56.287 0.116 0.000 0.916 215 K CB 0.982 33.544 32.500 0.104 0.000 1.041 215 K HN 0.191 nan 8.250 nan 0.000 0.455 216 V N 0.000 120.062 119.914 0.247 0.000 2.409 216 V HA 0.000 4.120 4.120 0.000 0.000 0.244 216 V CA 0.000 62.480 62.300 0.299 0.000 1.235 216 V CB 0.000 31.968 31.823 0.242 0.000 1.184 216 V HN 0.000 nan 8.190 nan 0.000 0.556