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 2osl_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKM ScKASGYTFT SYNMHWVKQT PGRGLEWIGA DATA SEQUENCE IYPGNGDTSY NQKFKGKATL TADKSSSTAY MQLSSLTSED SAVYYcARST DATA SEQUENCE YYGGDWYFNV WGAGTTVTVS AASTKGPSVF PLAPSSKSTS GGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKVE PKSC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.028 176.000 0.046 0.000 1.003 1 Q CA 0.000 55.820 55.803 0.028 0.000 1.022 1 Q CB 0.000 28.750 28.738 0.020 0.000 1.108 2 V N 2.318 122.260 119.914 0.047 0.000 2.493 2 V HA 0.111 4.229 4.120 -0.003 0.000 0.292 2 V C 0.166 176.297 176.094 0.061 0.000 1.016 2 V CA 0.734 63.081 62.300 0.079 0.000 1.097 2 V CB 0.858 32.669 31.823 -0.019 0.000 0.947 2 V HN 0.730 nan 8.190 nan 0.000 0.479 3 Q N 4.813 124.678 119.800 0.109 0.000 2.418 3 Q HA 0.627 4.965 4.340 -0.003 0.000 0.282 3 Q C -1.984 174.066 176.000 0.084 0.000 1.044 3 Q CA -0.863 54.981 55.803 0.069 0.000 0.813 3 Q CB 2.438 31.200 28.738 0.040 0.000 1.428 3 Q HN 0.683 nan 8.270 nan 0.000 0.402 4 L N 2.803 124.057 121.223 0.051 0.000 2.372 4 L HA 0.441 4.779 4.340 -0.003 0.000 0.274 4 L C -0.591 176.282 176.870 0.005 0.000 0.988 4 L CA -0.672 54.184 54.840 0.027 0.000 0.833 4 L CB 1.974 44.038 42.059 0.008 0.000 1.236 4 L HN 0.521 nan 8.230 nan 0.000 0.410 5 Q N 4.089 123.876 119.800 -0.021 0.000 2.340 5 Q HA 0.403 4.742 4.340 -0.003 0.000 0.259 5 Q C -1.250 174.738 176.000 -0.020 0.000 0.964 5 Q CA -0.296 55.497 55.803 -0.018 0.000 0.900 5 Q CB 2.017 30.737 28.738 -0.029 0.000 1.228 5 Q HN 0.616 nan 8.270 nan 0.000 0.449 6 Q N 3.666 123.470 119.800 0.007 0.000 2.377 6 Q HA 0.546 4.884 4.340 -0.003 0.000 0.271 6 Q C -2.214 173.800 176.000 0.024 0.000 1.077 6 Q CA -1.983 53.836 55.803 0.026 0.000 0.820 6 Q CB 2.076 30.847 28.738 0.055 0.000 1.347 6 Q HN 0.477 nan 8.270 nan 0.000 0.444 7 P HA -0.047 nan 4.420 nan 0.000 0.269 7 P C 0.149 177.455 177.300 0.010 0.000 1.215 7 P CA 0.125 63.234 63.100 0.015 0.000 0.780 7 P CB 0.806 32.518 31.700 0.020 0.000 0.898 8 G N 1.128 109.926 108.800 -0.004 0.000 2.394 8 G HA2 0.205 4.164 3.960 -0.003 0.000 0.214 8 G HA3 0.205 4.164 3.960 -0.003 0.000 0.214 8 G C 0.402 175.290 174.900 -0.019 0.000 1.176 8 G CA 0.912 46.004 45.100 -0.014 0.000 0.786 8 G HN 0.889 nan 8.290 nan 0.000 0.533 9 A N -1.167 121.640 122.820 -0.021 0.000 2.606 9 A HA 0.731 5.049 4.320 -0.003 0.000 0.293 9 A C -1.621 175.949 177.584 -0.023 0.000 1.082 9 A CA -0.650 51.371 52.037 -0.025 0.000 0.685 9 A CB 1.603 20.575 19.000 -0.047 0.000 1.284 9 A HN 0.044 nan 8.150 nan 0.000 0.408 10 E N 0.876 121.066 120.200 -0.017 0.000 2.321 10 E HA 0.323 4.672 4.350 -0.003 0.000 0.278 10 E C -1.781 174.809 176.600 -0.016 0.000 0.902 10 E CA -0.534 55.857 56.400 -0.016 0.000 0.758 10 E CB 2.354 32.051 29.700 -0.005 0.000 1.213 10 E HN 0.564 nan 8.360 nan 0.000 0.426 11 L N 2.966 124.178 121.223 -0.019 0.000 2.305 11 L HA 0.525 4.863 4.340 -0.003 0.000 0.284 11 L C -1.195 175.685 176.870 0.016 0.000 1.013 11 L CA -0.695 54.141 54.840 -0.006 0.000 0.819 11 L CB 1.271 43.321 42.059 -0.016 0.000 1.227 11 L HN 0.279 nan 8.230 nan 0.000 0.417 12 V N 4.776 124.709 119.914 0.032 0.000 2.628 12 V HA 0.451 4.570 4.120 -0.003 0.000 0.306 12 V C 0.024 176.149 176.094 0.051 0.000 1.045 12 V CA -1.115 61.204 62.300 0.030 0.000 0.905 12 V CB 2.064 33.897 31.823 0.017 0.000 0.997 12 V HN 0.654 nan 8.190 nan 0.000 0.436 13 K N 4.333 124.758 120.400 0.042 0.000 2.218 13 K HA 0.322 4.640 4.320 -0.003 0.000 0.276 13 K C -2.505 174.119 176.600 0.040 0.000 1.022 13 K CA -1.593 54.723 56.287 0.048 0.000 0.946 13 K CB 1.104 33.626 32.500 0.036 0.000 1.000 13 K HN 0.411 nan 8.250 nan 0.000 0.468 14 P HA -0.039 nan 4.420 nan 0.000 0.265 14 P C 0.546 177.861 177.300 0.025 0.000 1.222 14 P CA 0.620 63.743 63.100 0.039 0.000 0.767 14 P CB 0.583 32.309 31.700 0.043 0.000 0.801 15 G N 2.310 111.120 108.800 0.018 0.000 2.391 15 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.204 15 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.204 15 G C 0.400 175.300 174.900 0.000 0.000 1.012 15 G CA 0.095 45.200 45.100 0.008 0.000 0.651 15 G HN 0.813 nan 8.290 nan 0.000 0.494 16 A N 0.207 123.028 122.820 0.001 0.000 2.251 16 A HA 0.846 5.165 4.320 -0.003 0.000 0.278 16 A C 0.906 178.478 177.584 -0.020 0.000 1.206 16 A CA 1.165 53.197 52.037 -0.008 0.000 0.822 16 A CB 0.427 19.425 19.000 -0.004 0.000 1.187 16 A HN 2.057 nan 8.150 nan 0.000 0.504 17 S N -2.092 113.588 115.700 -0.032 0.000 2.599 17 S HA 0.698 5.167 4.470 -0.003 0.000 0.294 17 S C -0.983 173.581 174.600 -0.060 0.000 1.094 17 S CA -0.241 57.928 58.200 -0.052 0.000 0.931 17 S CB 1.351 64.516 63.200 -0.058 0.000 1.093 17 S HN 2.020 nan 8.310 nan 0.000 0.488 18 V N 0.964 120.826 119.914 -0.086 0.000 2.808 18 V HA 0.694 4.813 4.120 -0.003 0.000 0.308 18 V C -1.511 174.512 176.094 -0.119 0.000 1.099 18 V CA -0.651 61.596 62.300 -0.088 0.000 0.920 18 V CB 1.975 33.748 31.823 -0.083 0.000 1.014 18 V HN 1.111 nan 8.190 nan 0.000 0.425 19 K N 6.168 126.515 120.400 -0.089 0.000 2.339 19 K HA 0.649 4.967 4.320 -0.003 0.000 0.264 19 K C -0.803 175.792 176.600 -0.009 0.000 0.986 19 K CA -0.597 55.642 56.287 -0.080 0.000 0.866 19 K CB 1.459 33.904 32.500 -0.091 0.000 1.103 19 K HN 0.807 nan 8.250 nan 0.000 0.441 20 M N 2.484 122.061 119.600 -0.037 0.000 2.318 20 M HA 0.201 4.680 4.480 -0.003 0.000 0.347 20 M C 0.029 176.436 176.300 0.178 0.000 1.175 20 M CA -0.398 54.922 55.300 0.035 0.000 1.075 20 M CB 1.895 34.461 32.600 -0.055 0.000 1.614 20 M HN 0.659 nan 8.290 nan 0.000 0.456 21 S N 1.106 116.903 115.700 0.161 0.000 2.722 21 S HA 0.716 5.184 4.470 -0.003 0.000 0.292 21 S C -0.624 174.015 174.600 0.064 0.000 1.135 21 S CA -0.832 57.362 58.200 -0.009 0.000 1.003 21 S CB 1.905 65.093 63.200 -0.020 0.000 1.067 21 S HN 0.936 nan 8.310 nan 0.000 0.546 22 c N 2.507 121.050 118.600 -0.096 0.000 3.277 22 c HA 0.386 4.955 4.570 -0.003 0.000 0.352 22 c C -0.908 173.072 174.090 -0.183 0.000 0.998 22 c CA -0.675 55.605 56.329 -0.080 0.000 1.303 22 c CB -0.731 41.713 42.510 -0.109 0.000 1.698 22 c HN 0.939 nan 8.230 nan 0.000 0.574 23 K N 3.163 123.454 120.400 -0.182 0.000 2.270 23 K HA 0.656 4.974 4.320 -0.003 0.000 0.276 23 K C 0.175 176.656 176.600 -0.199 0.000 1.023 23 K CA 0.098 56.241 56.287 -0.241 0.000 0.955 23 K CB 1.580 33.974 32.500 -0.177 0.000 0.975 23 K HN 0.742 nan 8.250 nan 0.000 0.471 24 A N 1.477 124.117 122.820 -0.301 0.000 2.355 24 A HA 0.653 4.971 4.320 -0.003 0.000 0.324 24 A C -0.591 176.859 177.584 -0.222 0.000 1.117 24 A CA -0.600 51.331 52.037 -0.176 0.000 0.785 24 A CB 1.244 20.175 19.000 -0.114 0.000 1.254 24 A HN 0.756 nan 8.150 nan 0.000 0.453 25 S N -0.352 115.291 115.700 -0.095 0.000 2.547 25 S HA 0.700 5.168 4.470 -0.003 0.000 0.270 25 S C 0.224 174.850 174.600 0.043 0.000 1.150 25 S CA 0.188 58.335 58.200 -0.089 0.000 0.850 25 S CB 1.096 64.262 63.200 -0.057 0.000 1.118 25 S HN 2.680 nan 8.310 nan 0.000 0.461 26 G N 0.290 109.111 108.800 0.034 0.000 2.141 26 G HA2 0.020 3.978 3.960 -0.003 0.000 0.231 26 G HA3 0.020 3.978 3.960 -0.003 0.000 0.231 26 G C -0.326 174.716 174.900 0.238 0.000 0.984 26 G CA 0.744 45.916 45.100 0.119 0.000 0.660 26 G HN 2.308 nan 8.290 nan 0.000 0.525 27 Y N -2.765 117.563 120.300 0.047 0.000 2.765 27 Y HA 0.612 5.160 4.550 -0.003 0.000 0.350 27 Y C -0.322 175.674 175.900 0.159 0.000 1.196 27 Y CA -0.647 57.509 58.100 0.093 0.000 1.119 27 Y CB 0.463 38.938 38.460 0.025 0.000 1.368 27 Y HN 0.826 nan 8.280 nan 0.000 0.463 28 T N 2.397 117.113 114.554 0.270 0.000 2.738 28 T HA 0.128 4.477 4.350 -0.003 0.000 0.294 28 T C 0.568 175.385 174.700 0.195 0.000 0.914 28 T CA -0.150 62.038 62.100 0.146 0.000 1.052 28 T CB -0.484 68.491 68.868 0.180 0.000 0.897 28 T HN 0.725 nan 8.240 nan 0.000 0.522 29 F N 4.145 123.927 119.950 -0.281 0.000 2.225 29 F HA -0.151 4.375 4.527 -0.002 0.000 0.302 29 F C 2.307 178.139 175.800 0.055 0.000 1.068 29 F CA 1.753 59.644 58.000 -0.182 0.000 1.327 29 F CB 0.058 38.913 39.000 -0.243 0.000 1.043 29 F HN 0.754 nan 8.300 nan 0.000 0.506 30 T N -4.036 110.489 114.554 -0.048 0.000 3.129 30 T HA 0.093 4.441 4.350 -0.003 0.000 0.251 30 T C 1.209 175.786 174.700 -0.206 0.000 1.117 30 T CA 0.619 62.565 62.100 -0.257 0.000 1.034 30 T CB 0.005 68.770 68.868 -0.172 0.000 0.968 30 T HN 0.130 nan 8.240 nan 0.000 0.526 31 S N 0.236 115.953 115.700 0.028 0.000 2.593 31 S HA 0.393 4.862 4.470 -0.003 0.000 0.236 31 S C -0.895 173.641 174.600 -0.108 0.000 0.991 31 S CA -0.663 57.542 58.200 0.007 0.000 0.963 31 S CB -0.065 63.069 63.200 -0.110 0.000 0.865 31 S HN 0.600 nan 8.310 nan 0.000 0.488 32 Y N 1.298 121.772 120.300 0.291 0.000 2.524 32 Y HA 0.383 4.931 4.550 -0.003 0.000 0.347 32 Y C 0.005 176.041 175.900 0.228 0.000 1.005 32 Y CA -1.326 56.942 58.100 0.280 0.000 1.025 32 Y CB 1.038 39.620 38.460 0.203 0.000 1.275 32 Y HN -0.028 nan 8.280 nan 0.000 0.460 33 N N 2.514 121.437 118.700 0.372 0.000 2.497 33 N HA 0.192 4.930 4.740 -0.003 0.000 0.271 33 N C -0.930 174.660 175.510 0.134 0.000 1.142 33 N CA -0.167 52.988 53.050 0.175 0.000 0.965 33 N CB 1.140 39.633 38.487 0.010 0.000 1.077 33 N HN 0.504 nan 8.380 nan 0.000 0.462 34 M N 2.694 122.288 119.600 -0.010 0.000 2.180 34 M HA 0.238 4.717 4.480 -0.003 0.000 0.350 34 M C -1.123 175.078 176.300 -0.166 0.000 1.125 34 M CA -0.318 54.968 55.300 -0.023 0.000 1.031 34 M CB 0.328 32.927 32.600 -0.002 0.000 1.623 34 M HN 0.452 nan 8.290 nan 0.000 0.451 35 H N 2.568 121.574 119.070 -0.106 0.000 2.573 35 H HA 0.629 5.183 4.556 -0.003 0.000 0.351 35 H C -1.692 173.420 175.328 -0.360 0.000 1.163 35 H CA 0.056 56.081 56.048 -0.038 0.000 1.205 35 H CB 1.158 31.108 29.762 0.314 0.000 1.605 35 H HN 0.721 nan 8.280 nan 0.000 0.525 36 W N 1.564 122.791 121.300 -0.121 0.000 2.656 36 W HA 0.600 5.258 4.660 -0.004 0.000 0.327 36 W C -1.165 175.242 176.519 -0.186 0.000 1.041 36 W CA -0.616 56.638 57.345 -0.151 0.000 1.229 36 W CB 1.526 30.880 29.460 -0.177 0.000 1.397 36 W HN 0.238 nan 8.180 nan 0.000 0.479 37 V N 3.067 123.069 119.914 0.147 0.000 2.656 37 V HA 0.439 4.557 4.120 -0.003 0.000 0.307 37 V C -0.256 175.964 176.094 0.210 0.000 1.051 37 V CA -1.582 60.798 62.300 0.134 0.000 0.893 37 V CB 1.612 33.490 31.823 0.091 0.000 0.999 37 V HN 0.435 nan 8.190 nan 0.000 0.426 38 K N 3.228 123.673 120.400 0.076 0.000 2.138 38 K HA 0.640 4.959 4.320 -0.003 0.000 0.263 38 K C -0.833 175.770 176.600 0.004 0.000 0.965 38 K CA -0.548 55.692 56.287 -0.078 0.000 0.868 38 K CB 1.609 34.012 32.500 -0.162 0.000 1.083 38 K HN 0.816 nan 8.250 nan 0.000 0.443 39 Q N 2.368 122.107 119.800 -0.100 0.000 2.263 39 Q HA 0.272 4.610 4.340 -0.003 0.000 0.266 39 Q C -1.681 174.293 176.000 -0.042 0.000 1.002 39 Q CA -0.610 55.204 55.803 0.018 0.000 0.790 39 Q CB 1.917 30.756 28.738 0.168 0.000 1.272 39 Q HN 0.813 nan 8.270 nan 0.000 0.435 40 T N 0.327 114.889 114.554 0.013 0.000 2.906 40 T HA 0.541 4.889 4.350 -0.003 0.000 0.295 40 T C -2.330 172.394 174.700 0.039 0.000 1.075 40 T CA -1.710 60.399 62.100 0.015 0.000 1.005 40 T CB 1.588 70.476 68.868 0.033 0.000 1.136 40 T HN 0.335 nan 8.240 nan 0.000 0.498 41 P HA 0.132 nan 4.420 nan 0.000 0.219 41 P C 1.607 178.935 177.300 0.047 0.000 1.150 41 P CA 0.842 63.966 63.100 0.041 0.000 0.814 41 P CB -0.159 31.565 31.700 0.040 0.000 0.787 42 G N -0.555 108.276 108.800 0.050 0.000 2.492 42 G HA2 -0.097 3.861 3.960 -0.003 0.000 0.214 42 G HA3 -0.097 3.861 3.960 -0.003 0.000 0.214 42 G C 1.446 176.384 174.900 0.062 0.000 1.147 42 G CA 0.124 45.256 45.100 0.053 0.000 0.809 42 G HN 0.200 nan 8.290 nan 0.000 0.533 43 R N -0.278 120.266 120.500 0.074 0.000 2.472 43 R HA 0.386 4.725 4.340 -0.003 0.000 0.279 43 R C 1.322 177.685 176.300 0.105 0.000 0.953 43 R CA 0.353 56.508 56.100 0.092 0.000 1.088 43 R CB 0.674 31.042 30.300 0.113 0.000 1.197 43 R HN 0.400 nan 8.270 nan 0.000 0.536 44 G N 1.480 110.334 108.800 0.090 0.000 2.601 44 G HA2 -0.318 3.640 3.960 -0.003 0.000 0.261 44 G HA3 -0.318 3.640 3.960 -0.003 0.000 0.261 44 G C -0.496 174.476 174.900 0.120 0.000 1.289 44 G CA -0.655 44.503 45.100 0.096 0.000 0.920 44 G HN 0.140 nan 8.290 nan 0.000 0.571 45 L N 1.336 122.639 121.223 0.133 0.000 2.315 45 L HA 0.427 4.766 4.340 -0.003 0.000 0.283 45 L C 0.604 177.603 176.870 0.214 0.000 1.089 45 L CA 0.038 54.979 54.840 0.169 0.000 0.833 45 L CB 0.740 42.897 42.059 0.164 0.000 1.170 45 L HN 0.507 nan 8.230 nan 0.000 0.442 46 E N 2.575 122.917 120.200 0.237 0.000 2.187 46 E HA 0.145 4.494 4.350 -0.003 0.000 0.268 46 E C -1.399 175.405 176.600 0.340 0.000 0.896 46 E CA -0.822 55.778 56.400 0.332 0.000 0.766 46 E CB 2.043 32.005 29.700 0.437 0.000 1.142 46 E HN 0.418 nan 8.360 nan 0.000 0.408 47 W N 4.680 126.121 121.300 0.236 0.000 2.311 47 W HA 0.238 4.896 4.660 -0.002 0.000 0.310 47 W C -0.063 176.607 176.519 0.252 0.000 1.274 47 W CA -0.080 57.391 57.345 0.210 0.000 1.215 47 W CB 0.370 29.975 29.460 0.242 0.000 1.227 47 W HN 0.627 nan 8.180 nan 0.000 0.523 48 I N 4.487 124.798 120.570 -0.432 0.000 2.499 48 I HA 0.367 4.535 4.170 -0.003 0.000 0.243 48 I C 1.442 177.094 176.117 -0.776 0.000 1.085 48 I CA 0.851 61.864 61.300 -0.477 0.000 1.422 48 I CB -0.442 37.257 38.000 -0.502 0.000 1.165 48 I HN 0.547 nan 8.210 nan 0.000 0.440 49 G N -0.243 107.807 108.800 -1.250 0.000 2.430 49 G HA2 0.701 4.659 3.960 -0.003 0.000 0.300 49 G HA3 0.701 4.659 3.960 -0.003 0.000 0.300 49 G C -2.112 172.352 174.900 -0.726 0.000 1.330 49 G CA 0.120 44.471 45.100 -1.249 0.000 0.813 49 G HN 0.346 nan 8.290 nan 0.000 0.487 50 A N -0.979 121.571 122.820 -0.449 0.000 2.609 50 A HA 0.894 5.212 4.320 -0.003 0.000 0.291 50 A C -1.537 175.894 177.584 -0.256 0.000 1.096 50 A CA -0.437 51.400 52.037 -0.334 0.000 0.684 50 A CB 1.682 20.342 19.000 -0.567 0.000 1.282 50 A HN 1.833 nan 8.150 nan 0.000 0.412 51 I N -0.541 119.926 120.570 -0.173 0.000 2.894 51 I HA 0.598 4.767 4.170 -0.003 0.000 0.302 51 I C -2.115 173.990 176.117 -0.021 0.000 1.188 51 I CA -0.764 60.490 61.300 -0.077 0.000 1.014 51 I CB 2.185 40.176 38.000 -0.015 0.000 1.242 51 I HN 0.759 nan 8.210 nan 0.000 0.430 52 Y N 8.476 128.694 120.300 -0.137 0.000 2.478 52 Y HA 0.543 5.091 4.550 -0.002 0.000 0.329 52 Y C -2.296 173.516 175.900 -0.147 0.000 0.967 52 Y CA -2.664 55.350 58.100 -0.142 0.000 1.255 52 Y CB 1.148 39.542 38.460 -0.110 0.000 1.103 52 Y HN 0.372 nan 8.280 nan 0.000 0.497 53 P HA -0.117 nan 4.420 nan 0.000 0.218 53 P C 1.328 178.317 177.300 -0.518 0.000 1.146 53 P CA 2.015 64.789 63.100 -0.544 0.000 0.813 53 P CB 0.321 31.396 31.700 -1.041 0.000 0.778 54 G N -2.130 106.126 108.800 -0.906 0.000 2.813 54 G HA2 -0.097 3.862 3.960 -0.003 0.000 0.209 54 G HA3 -0.097 3.862 3.960 -0.003 0.000 0.209 54 G C 1.302 176.006 174.900 -0.325 0.000 1.150 54 G CA 0.352 45.088 45.100 -0.606 0.000 0.785 54 G HN 0.319 nan 8.290 nan 0.000 0.535 55 N N -1.460 117.078 118.700 -0.270 0.000 2.672 55 N HA 0.219 4.957 4.740 -0.003 0.000 0.229 55 N C 1.567 177.076 175.510 -0.003 0.000 1.043 55 N CA 0.603 53.653 53.050 0.001 0.000 0.932 55 N CB 0.857 39.483 38.487 0.232 0.000 1.500 55 N HN 0.243 nan 8.380 nan 0.000 0.445 56 G N 1.047 109.838 108.800 -0.016 0.000 2.201 56 G HA2 -0.179 3.779 3.960 -0.003 0.000 0.212 56 G HA3 -0.179 3.779 3.960 -0.003 0.000 0.212 56 G C -0.628 174.293 174.900 0.035 0.000 0.994 56 G CA -0.211 44.893 45.100 0.007 0.000 0.644 56 G HN 0.267 nan 8.290 nan 0.000 0.508 57 D N 1.909 122.347 120.400 0.063 0.000 2.443 57 D HA 0.495 5.133 4.640 -0.003 0.000 0.239 57 D C 0.947 177.265 176.300 0.031 0.000 1.136 57 D CA 1.542 55.580 54.000 0.063 0.000 0.879 57 D CB 1.102 41.953 40.800 0.084 0.000 1.195 57 D HN 0.536 nan 8.370 nan 0.000 0.443 58 T N -1.625 112.936 114.554 0.011 0.000 2.906 58 T HA 0.646 4.994 4.350 -0.003 0.000 0.295 58 T C -0.369 174.287 174.700 -0.074 0.000 1.061 58 T CA -0.955 61.100 62.100 -0.076 0.000 1.000 58 T CB 1.791 70.607 68.868 -0.086 0.000 1.103 58 T HN 0.076 nan 8.240 nan 0.000 0.486 59 S N 0.714 116.299 115.700 -0.193 0.000 2.557 59 S HA 0.713 5.181 4.470 -0.003 0.000 0.291 59 S C -1.783 172.697 174.600 -0.201 0.000 1.116 59 S CA -0.648 57.537 58.200 -0.025 0.000 0.992 59 S CB 0.528 63.806 63.200 0.131 0.000 1.028 59 S HN 0.629 nan 8.310 nan 0.000 0.484 60 Y N 2.161 122.538 120.300 0.128 0.000 2.562 60 Y HA 0.483 5.031 4.550 -0.003 0.000 0.343 60 Y C 0.455 176.494 175.900 0.232 0.000 1.025 60 Y CA -0.979 57.146 58.100 0.043 0.000 1.082 60 Y CB 1.159 39.638 38.460 0.032 0.000 1.264 60 Y HN 0.566 nan 8.280 nan 0.000 0.478 61 N N 1.555 120.485 118.700 0.383 0.000 2.479 61 N HA 0.024 4.762 4.740 -0.003 0.000 0.285 61 N C 0.669 176.366 175.510 0.312 0.000 1.075 61 N CA 0.015 53.364 53.050 0.497 0.000 0.967 61 N CB 1.522 40.363 38.487 0.590 0.000 1.137 61 N HN 0.714 nan 8.380 nan 0.000 0.472 62 Q N 2.840 122.770 119.800 0.216 0.000 2.152 62 Q HA -0.200 4.138 4.340 -0.003 0.000 0.206 62 Q C 1.326 177.333 176.000 0.011 0.000 0.985 62 Q CA 1.509 57.373 55.803 0.101 0.000 0.863 62 Q CB -0.122 28.658 28.738 0.070 0.000 0.904 62 Q HN 0.712 nan 8.270 nan 0.000 0.422 63 K N -0.700 119.665 120.400 -0.059 0.000 2.113 63 K HA -0.145 4.174 4.320 -0.003 0.000 0.208 63 K C 0.802 177.113 176.600 -0.481 0.000 1.047 63 K CA 1.275 57.359 56.287 -0.340 0.000 0.928 63 K CB -0.036 32.115 32.500 -0.581 0.000 0.716 63 K HN 0.140 nan 8.250 nan 0.000 0.446 64 F N 0.111 120.101 119.950 0.067 0.000 2.708 64 F HA 0.246 4.771 4.527 -0.002 0.000 0.300 64 F C 1.542 177.321 175.800 -0.035 0.000 1.118 64 F CA -0.490 57.529 58.000 0.033 0.000 1.307 64 F CB 0.500 39.534 39.000 0.057 0.000 0.986 64 F HN -0.155 nan 8.300 nan 0.000 0.522 65 K N 0.842 121.258 120.400 0.027 0.000 2.097 65 K HA -0.053 4.265 4.320 -0.003 0.000 0.206 65 K C 2.013 178.458 176.600 -0.259 0.000 1.049 65 K CA 1.364 57.532 56.287 -0.198 0.000 0.933 65 K CB -0.383 32.046 32.500 -0.119 0.000 0.717 65 K HN 0.460 nan 8.250 nan 0.000 0.442 66 G N 0.155 108.880 108.800 -0.126 0.000 3.088 66 G HA2 -0.079 3.879 3.960 -0.003 0.000 0.217 66 G HA3 -0.079 3.879 3.960 -0.003 0.000 0.217 66 G C 1.371 176.228 174.900 -0.072 0.000 1.159 66 G CA 0.042 45.075 45.100 -0.110 0.000 0.760 66 G HN 0.163 nan 8.290 nan 0.000 0.550 67 K N 0.424 120.808 120.400 -0.028 0.000 2.287 67 K HA 0.502 4.821 4.320 -0.003 0.000 0.199 67 K C 0.885 177.473 176.600 -0.021 0.000 1.061 67 K CA 0.690 56.986 56.287 0.015 0.000 0.976 67 K CB 0.320 32.897 32.500 0.128 0.000 0.898 67 K HN 0.109 nan 8.250 nan 0.000 0.492 68 A N -0.024 122.788 122.820 -0.015 0.000 2.340 68 A HA 0.693 5.011 4.320 -0.003 0.000 0.331 68 A C -1.066 176.516 177.584 -0.004 0.000 1.140 68 A CA -0.578 51.439 52.037 -0.034 0.000 0.801 68 A CB 1.429 20.426 19.000 -0.005 0.000 1.234 68 A HN 0.162 nan 8.150 nan 0.000 0.469 69 T N 2.297 116.846 114.554 -0.008 0.000 2.881 69 T HA 0.501 4.849 4.350 -0.003 0.000 0.291 69 T C -1.094 173.622 174.700 0.028 0.000 0.990 69 T CA -0.265 61.877 62.100 0.069 0.000 0.976 69 T CB 0.741 69.595 68.868 -0.024 0.000 0.970 69 T HN 0.338 nan 8.240 nan 0.000 0.438 70 L N 4.177 125.466 121.223 0.110 0.000 2.295 70 L HA 0.728 5.067 4.340 -0.003 0.000 0.285 70 L C 0.723 177.625 176.870 0.052 0.000 1.035 70 L CA -0.140 54.684 54.840 -0.028 0.000 0.806 70 L CB 1.309 43.286 42.059 -0.136 0.000 1.214 70 L HN 0.879 nan 8.230 nan 0.000 0.426 71 T N 0.146 114.766 114.554 0.110 0.000 2.883 71 T HA 0.976 5.324 4.350 -0.003 0.000 0.296 71 T C -0.794 174.070 174.700 0.273 0.000 1.117 71 T CA -0.887 61.307 62.100 0.157 0.000 1.006 71 T CB 2.167 71.106 68.868 0.119 0.000 1.191 71 T HN 0.713 nan 8.240 nan 0.000 0.508 72 A N 0.866 123.834 122.820 0.247 0.000 2.486 72 A HA 0.709 5.027 4.320 -0.003 0.000 0.300 72 A C -1.469 176.294 177.584 0.298 0.000 1.048 72 A CA -0.719 51.514 52.037 0.327 0.000 0.696 72 A CB 1.665 20.805 19.000 0.233 0.000 1.278 72 A HN 0.880 nan 8.150 nan 0.000 0.405 73 D N 1.763 122.366 120.400 0.338 0.000 2.344 73 D HA 0.262 4.901 4.640 -0.003 0.000 0.239 73 D C 0.601 177.022 176.300 0.202 0.000 1.064 73 D CA -0.326 53.809 54.000 0.225 0.000 0.829 73 D CB 1.766 42.699 40.800 0.222 0.000 1.129 73 D HN 0.593 nan 8.370 nan 0.000 0.506 74 K N 1.529 122.026 120.400 0.161 0.000 2.001 74 K HA -0.152 4.167 4.320 -0.003 0.000 0.208 74 K C 2.000 178.640 176.600 0.067 0.000 1.048 74 K CA 1.624 58.000 56.287 0.148 0.000 0.932 74 K CB 0.091 32.641 32.500 0.083 0.000 0.715 74 K HN 0.429 nan 8.250 nan 0.000 0.437 75 S N 0.184 115.905 115.700 0.035 0.000 2.370 75 S HA -0.161 4.308 4.470 -0.003 0.000 0.226 75 S C 1.909 176.489 174.600 -0.032 0.000 1.033 75 S CA 1.706 59.908 58.200 0.004 0.000 1.011 75 S CB -0.458 62.746 63.200 0.008 0.000 0.852 75 S HN 0.396 nan 8.310 nan 0.000 0.457 76 S N -0.124 115.549 115.700 -0.046 0.000 2.556 76 S HA 0.352 4.821 4.470 -0.003 0.000 0.216 76 S C 0.555 175.015 174.600 -0.234 0.000 0.970 76 S CA 0.177 58.320 58.200 -0.096 0.000 0.912 76 S CB -0.360 62.814 63.200 -0.043 0.000 0.790 76 S HN 0.412 nan 8.310 nan 0.000 0.504 77 S N 1.424 116.934 115.700 -0.316 0.000 3.524 77 S HA -0.118 4.350 4.470 -0.003 0.000 0.377 77 S C -0.142 173.775 174.600 -1.139 0.000 0.949 77 S CA 0.882 58.585 58.200 -0.829 0.000 1.264 77 S CB -1.868 60.951 63.200 -0.635 0.000 0.918 77 S HN 0.786 nan 8.310 nan 0.000 0.517 78 T N 1.375 115.465 114.554 -0.772 0.000 2.876 78 T HA 0.749 5.098 4.350 -0.003 0.000 0.289 78 T C 0.009 174.522 174.700 -0.311 0.000 1.014 78 T CA 0.030 61.774 62.100 -0.593 0.000 0.986 78 T CB 1.947 70.516 68.868 -0.498 0.000 1.021 78 T HN 0.562 nan 8.240 nan 0.000 0.458 79 A N 2.306 125.018 122.820 -0.180 0.000 2.320 79 A HA 0.881 5.200 4.320 -0.003 0.000 0.334 79 A C -1.634 175.944 177.584 -0.010 0.000 1.147 79 A CA -0.608 51.542 52.037 0.187 0.000 0.820 79 A CB 0.732 19.972 19.000 0.400 0.000 1.218 79 A HN 0.826 nan 8.150 nan 0.000 0.482 80 Y N -0.193 120.288 120.300 0.301 0.000 2.524 80 Y HA 0.639 5.187 4.550 -0.003 0.000 0.347 80 Y C -0.147 175.605 175.900 -0.248 0.000 1.005 80 Y CA -0.588 57.557 58.100 0.075 0.000 1.025 80 Y CB 2.541 41.003 38.460 0.004 0.000 1.275 80 Y HN 0.724 nan 8.280 nan 0.000 0.460 81 M N 3.426 122.769 119.600 -0.429 0.000 2.151 81 M HA 0.384 4.863 4.480 -0.003 0.000 0.290 81 M C -1.819 174.214 176.300 -0.444 0.000 0.965 81 M CA -0.472 54.382 55.300 -0.744 0.000 0.930 81 M CB 1.672 33.294 32.600 -1.630 0.000 1.560 81 M HN 0.809 nan 8.290 nan 0.000 0.438 82 Q N 5.012 124.639 119.800 -0.289 0.000 2.290 82 Q HA 0.560 4.898 4.340 -0.003 0.000 0.259 82 Q C -1.857 174.010 176.000 -0.222 0.000 0.941 82 Q CA -0.580 55.094 55.803 -0.215 0.000 0.912 82 Q CB 1.370 30.022 28.738 -0.144 0.000 1.244 82 Q HN 0.813 nan 8.270 nan 0.000 0.441 83 L N 3.546 124.633 121.223 -0.227 0.000 2.272 83 L HA 0.420 4.758 4.340 -0.003 0.000 0.289 83 L C -0.054 176.747 176.870 -0.115 0.000 1.032 83 L CA -0.662 54.062 54.840 -0.193 0.000 0.810 83 L CB 1.526 43.426 42.059 -0.264 0.000 1.205 83 L HN 0.697 nan 8.230 nan 0.000 0.422 84 S N 0.719 116.371 115.700 -0.080 0.000 2.617 84 S HA 0.361 4.830 4.470 -0.003 0.000 0.283 84 S C 0.412 174.993 174.600 -0.032 0.000 1.189 84 S CA -0.320 57.846 58.200 -0.056 0.000 1.036 84 S CB 1.594 64.761 63.200 -0.055 0.000 1.014 84 S HN 0.768 nan 8.310 nan 0.000 0.522 85 S N 0.575 116.260 115.700 -0.025 0.000 3.231 85 S HA -0.182 4.287 4.470 -0.003 0.000 0.334 85 S C -0.086 174.516 174.600 0.003 0.000 0.910 85 S CA 0.015 58.210 58.200 -0.010 0.000 1.342 85 S CB -2.203 60.992 63.200 -0.009 0.000 0.950 85 S HN 0.756 nan 8.310 nan 0.000 0.526 86 L N 2.529 123.756 121.223 0.006 0.000 2.456 86 L HA 0.553 4.892 4.340 -0.003 0.000 0.272 86 L C 1.269 178.162 176.870 0.039 0.000 1.189 86 L CA 1.247 56.103 54.840 0.025 0.000 0.846 86 L CB 0.715 42.788 42.059 0.024 0.000 1.111 86 L HN 0.842 nan 8.230 nan 0.000 0.475 87 T N -2.517 112.069 114.554 0.055 0.000 2.858 87 T HA 0.352 4.701 4.350 -0.003 0.000 0.285 87 T C 1.095 175.838 174.700 0.072 0.000 1.052 87 T CA -0.091 62.043 62.100 0.056 0.000 1.009 87 T CB 1.190 70.088 68.868 0.050 0.000 1.241 87 T HN 0.531 nan 8.240 nan 0.000 0.542 88 S N 0.040 115.781 115.700 0.069 0.000 2.402 88 S HA -0.212 4.257 4.470 -0.003 0.000 0.233 88 S C 1.394 176.046 174.600 0.086 0.000 1.030 88 S CA 1.577 59.824 58.200 0.078 0.000 1.003 88 S CB -0.979 62.262 63.200 0.069 0.000 0.813 88 S HN 0.816 nan 8.310 nan 0.000 0.477 89 E N 1.119 121.371 120.200 0.086 0.000 2.409 89 E HA -0.051 4.298 4.350 -0.003 0.000 0.198 89 E C 0.908 177.590 176.600 0.135 0.000 1.024 89 E CA 0.883 57.343 56.400 0.099 0.000 0.861 89 E CB -0.113 29.641 29.700 0.091 0.000 0.788 89 E HN 0.619 nan 8.360 nan 0.000 0.521 90 D N 0.221 120.708 120.400 0.145 0.000 2.354 90 D HA 0.028 4.666 4.640 -0.003 0.000 0.209 90 D C 0.079 176.512 176.300 0.222 0.000 1.015 90 D CA 0.264 54.389 54.000 0.209 0.000 0.867 90 D CB 0.305 41.208 40.800 0.171 0.000 0.933 90 D HN -0.106 nan 8.370 nan 0.000 0.520 91 S N 0.685 116.469 115.700 0.141 0.000 2.481 91 S HA 0.437 4.906 4.470 -0.003 0.000 0.282 91 S C 0.241 174.869 174.600 0.046 0.000 1.243 91 S CA -0.176 58.089 58.200 0.108 0.000 1.078 91 S CB 0.584 63.836 63.200 0.086 0.000 0.916 91 S HN 0.356 nan 8.310 nan 0.000 0.495 92 A N 3.694 126.505 122.820 -0.014 0.000 2.428 92 A HA 0.631 4.949 4.320 -0.003 0.000 0.304 92 A C -1.429 175.964 177.584 -0.319 0.000 1.085 92 A CA -0.687 51.232 52.037 -0.197 0.000 0.605 92 A CB 0.550 19.354 19.000 -0.327 0.000 1.393 92 A HN 0.502 nan 8.150 nan 0.000 0.541 93 V N 0.351 120.017 119.914 -0.414 0.000 2.472 93 V HA 0.566 4.684 4.120 -0.003 0.000 0.290 93 V C -1.293 174.420 176.094 -0.635 0.000 1.037 93 V CA -0.122 61.934 62.300 -0.407 0.000 0.908 93 V CB 1.001 32.623 31.823 -0.336 0.000 0.985 93 V HN 0.655 nan 8.190 nan 0.000 0.454 94 Y N 3.466 123.638 120.300 -0.214 0.000 2.331 94 Y HA 0.615 5.163 4.550 -0.003 0.000 0.334 94 Y C -0.489 175.363 175.900 -0.080 0.000 0.960 94 Y CA -0.554 57.510 58.100 -0.061 0.000 1.130 94 Y CB 1.558 40.046 38.460 0.046 0.000 1.164 94 Y HN 0.529 nan 8.280 nan 0.000 0.458 95 Y N 1.781 122.246 120.300 0.274 0.000 2.457 95 Y HA 0.601 5.149 4.550 -0.002 0.000 0.333 95 Y C 0.178 176.004 175.900 -0.124 0.000 1.119 95 Y CA -1.154 57.027 58.100 0.134 0.000 1.143 95 Y CB 1.425 40.013 38.460 0.213 0.000 1.230 95 Y HN 0.671 nan 8.280 nan 0.000 0.469 96 c N 0.608 119.041 118.600 -0.278 0.000 2.456 96 c HA 1.016 5.585 4.570 -0.003 0.000 0.325 96 c C -0.338 173.422 174.090 -0.550 0.000 1.217 96 c CA -0.893 54.879 56.329 -0.928 0.000 1.687 96 c CB 0.288 41.923 42.510 -1.458 0.000 2.270 96 c HN 1.005 nan 8.230 nan 0.000 0.499 97 A N 3.099 125.567 122.820 -0.586 0.000 2.488 97 A HA 0.804 5.123 4.320 -0.003 0.000 0.298 97 A C -0.669 176.779 177.584 -0.227 0.000 1.044 97 A CA -0.498 51.192 52.037 -0.578 0.000 0.693 97 A CB 1.244 19.422 19.000 -1.371 0.000 1.272 97 A HN 1.033 nan 8.150 nan 0.000 0.402 98 R N 1.315 121.722 120.500 -0.155 0.000 2.459 98 R HA 0.599 4.937 4.340 -0.003 0.000 0.281 98 R C -0.066 176.275 176.300 0.068 0.000 1.050 98 R CA 0.576 56.666 56.100 -0.016 0.000 1.055 98 R CB 1.167 31.351 30.300 -0.193 0.000 1.045 98 R HN 1.017 nan 8.270 nan 0.000 0.495 99 S N 1.249 117.078 115.700 0.215 0.000 2.607 99 S HA 0.613 5.081 4.470 -0.003 0.000 0.303 99 S C -0.495 174.368 174.600 0.438 0.000 1.086 99 S CA -0.513 57.802 58.200 0.192 0.000 0.995 99 S CB 2.259 65.464 63.200 0.008 0.000 1.084 99 S HN 0.679 nan 8.310 nan 0.000 0.507 100 T N 0.257 115.116 114.554 0.508 0.000 2.802 100 T HA 0.470 4.819 4.350 -0.003 0.000 0.311 100 T C -1.905 172.984 174.700 0.316 0.000 1.405 100 T CA -0.199 62.216 62.100 0.526 0.000 1.016 100 T CB 0.577 69.678 68.868 0.388 0.000 1.352 100 T HN 1.902 nan 8.240 nan 0.000 0.498 101 Y N 2.314 122.560 120.300 -0.090 0.000 2.908 101 Y HA -0.227 4.321 4.550 -0.003 0.000 0.107 101 Y C -0.134 175.329 175.900 -0.728 0.000 1.948 101 Y CA 0.790 58.720 58.100 -0.284 0.000 1.029 101 Y CB -1.655 36.760 38.460 -0.075 0.000 1.668 101 Y HN 0.808 nan 8.280 nan 0.000 0.326 102 Y N 4.396 123.841 120.300 -1.426 0.000 2.439 102 Y HA 0.106 4.654 4.550 -0.003 0.000 0.292 102 Y C 1.934 177.207 175.900 -1.044 0.000 1.130 102 Y CA 1.216 58.259 58.100 -1.762 0.000 1.254 102 Y CB -0.272 37.499 38.460 -1.149 0.000 1.000 102 Y HN 0.752 nan 8.280 nan 0.000 0.554 103 G N 0.571 108.812 108.800 -0.932 0.000 2.988 103 G HA2 -0.364 3.595 3.960 -0.003 0.000 0.204 103 G HA3 -0.364 3.595 3.960 -0.003 0.000 0.204 103 G C 1.725 176.091 174.900 -0.889 0.000 1.378 103 G CA 1.135 45.767 45.100 -0.781 0.000 0.781 103 G HN 0.570 nan 8.290 nan 0.000 0.738 104 G N 0.699 108.901 108.800 -0.997 0.000 2.679 104 G HA2 0.082 4.040 3.960 -0.003 0.000 0.217 104 G HA3 0.082 4.040 3.960 -0.003 0.000 0.217 104 G C 0.607 175.121 174.900 -0.643 0.000 1.267 104 G CA 1.957 46.728 45.100 -0.547 0.000 0.799 104 G HN 1.015 nan 8.290 nan 0.000 0.606 105 D N -2.941 116.983 120.400 -0.793 0.000 2.755 105 D HA 0.083 4.721 4.640 -0.003 0.000 0.277 105 D C -1.038 174.943 176.300 -0.530 0.000 1.261 105 D CA -1.083 52.554 54.000 -0.606 0.000 0.759 105 D CB -0.256 40.369 40.800 -0.292 0.000 1.279 105 D HN 0.187 nan 8.370 nan 0.000 0.420 106 W N -0.260 120.903 121.300 -0.228 0.000 2.186 106 W HA 0.338 4.996 4.660 -0.003 0.000 0.355 106 W C 0.042 176.527 176.519 -0.057 0.000 1.293 106 W CA 0.472 57.731 57.345 -0.143 0.000 1.316 106 W CB 0.131 29.460 29.460 -0.218 0.000 1.212 106 W HN 0.264 nan 8.180 nan 0.000 0.610 107 Y N 1.653 121.995 120.300 0.071 0.000 2.330 107 Y HA 0.295 4.844 4.550 -0.002 0.000 0.324 107 Y C -1.280 174.621 175.900 0.001 0.000 1.093 107 Y CA -2.833 55.282 58.100 0.025 0.000 1.103 107 Y CB -0.081 38.468 38.460 0.150 0.000 1.183 107 Y HN 0.277 nan 8.280 nan 0.000 0.433 108 F N 6.744 126.783 119.950 0.148 0.000 2.678 108 F HA 0.158 4.683 4.527 -0.002 0.000 0.358 108 F C 1.420 177.105 175.800 -0.191 0.000 1.256 108 F CA -0.245 57.686 58.000 -0.115 0.000 1.278 108 F CB -0.237 38.731 39.000 -0.053 0.000 1.681 108 F HN 0.589 nan 8.300 nan 0.000 0.661 109 N N 0.298 118.743 118.700 -0.425 0.000 2.322 109 N HA 0.015 4.754 4.740 -0.003 0.000 0.194 109 N C -0.643 174.766 175.510 -0.168 0.000 1.126 109 N CA 0.358 53.064 53.050 -0.573 0.000 0.845 109 N CB 0.380 38.142 38.487 -1.209 0.000 0.976 109 N HN 0.138 nan 8.380 nan 0.000 0.475 110 V N 1.146 121.022 119.914 -0.063 0.000 2.610 110 V HA 0.360 4.479 4.120 -0.003 0.000 0.298 110 V C -1.403 174.701 176.094 0.017 0.000 1.067 110 V CA -0.869 61.420 62.300 -0.018 0.000 0.894 110 V CB 0.734 32.451 31.823 -0.177 0.000 1.015 110 V HN 0.078 nan 8.190 nan 0.000 0.432 111 W N 1.932 123.166 121.300 -0.110 0.000 2.736 111 W HA 0.815 5.473 4.660 -0.003 0.000 0.355 111 W C 0.701 177.188 176.519 -0.053 0.000 1.102 111 W CA -0.538 56.741 57.345 -0.110 0.000 1.164 111 W CB 1.669 31.025 29.460 -0.173 0.000 1.422 111 W HN 0.718 nan 8.180 nan 0.000 0.572 112 G N -0.080 108.870 108.800 0.250 0.000 2.502 112 G HA2 0.485 4.443 3.960 -0.003 0.000 0.305 112 G HA3 0.485 4.443 3.960 -0.003 0.000 0.305 112 G C 0.459 175.542 174.900 0.306 0.000 1.190 112 G CA -0.193 45.018 45.100 0.185 0.000 0.933 112 G HN 0.701 nan 8.290 nan 0.000 0.503 113 A N -0.773 122.162 122.820 0.192 0.000 2.121 113 A HA 0.488 4.807 4.320 -0.003 0.000 0.218 113 A C 1.534 179.228 177.584 0.185 0.000 1.154 113 A CA 1.486 53.634 52.037 0.186 0.000 0.679 113 A CB -0.904 18.148 19.000 0.088 0.000 0.795 113 A HN 2.577 nan 8.150 nan 0.000 0.458 114 G N -1.631 107.226 108.800 0.095 0.000 2.879 114 G HA2 0.158 4.117 3.960 -0.003 0.000 0.686 114 G HA3 0.158 4.117 3.960 -0.003 0.000 0.686 114 G C -0.175 174.638 174.900 -0.144 0.000 1.115 114 G CA -0.046 44.893 45.100 -0.268 0.000 0.770 114 G HN 1.360 nan 8.290 nan 0.000 0.601 115 T N 0.811 115.314 114.554 -0.084 0.000 2.756 115 T HA 0.667 5.015 4.350 -0.003 0.000 0.290 115 T C 0.559 175.260 174.700 0.003 0.000 0.985 115 T CA 0.352 62.453 62.100 0.001 0.000 0.955 115 T CB 0.857 69.774 68.868 0.081 0.000 0.930 115 T HN 0.937 nan 8.240 nan 0.000 0.451 116 T N 5.104 119.641 114.554 -0.029 0.000 2.761 116 T HA 0.430 4.779 4.350 -0.003 0.000 0.296 116 T C -0.013 174.699 174.700 0.021 0.000 0.934 116 T CA -0.417 61.665 62.100 -0.030 0.000 1.091 116 T CB 0.655 69.488 68.868 -0.059 0.000 0.896 116 T HN 0.569 nan 8.240 nan 0.000 0.515 117 V N 4.518 124.481 119.914 0.082 0.000 2.435 117 V HA 0.478 4.596 4.120 -0.003 0.000 0.290 117 V C 0.295 176.429 176.094 0.067 0.000 1.030 117 V CA -0.688 61.674 62.300 0.104 0.000 0.881 117 V CB 1.843 33.802 31.823 0.227 0.000 0.983 117 V HN 0.958 nan 8.190 nan 0.000 0.445 118 T N 3.981 118.555 114.554 0.034 0.000 2.809 118 T HA 0.477 4.825 4.350 -0.003 0.000 0.284 118 T C -0.434 174.304 174.700 0.064 0.000 0.992 118 T CA -0.443 61.676 62.100 0.032 0.000 0.957 118 T CB 1.542 70.386 68.868 -0.039 0.000 0.942 118 T HN 0.685 nan 8.240 nan 0.000 0.439 119 V N 1.508 121.477 119.914 0.093 0.000 2.347 119 V HA 0.914 5.032 4.120 -0.003 0.000 0.280 119 V C -0.382 175.793 176.094 0.134 0.000 1.021 119 V CA -0.128 62.230 62.300 0.097 0.000 0.847 119 V CB 1.087 32.961 31.823 0.084 0.000 0.990 119 V HN 0.852 nan 8.190 nan 0.000 0.444 120 S N 3.633 119.429 115.700 0.160 0.000 2.537 120 S HA 0.770 5.239 4.470 -0.003 0.000 0.271 120 S C 0.560 175.257 174.600 0.162 0.000 1.148 120 S CA 0.099 58.423 58.200 0.206 0.000 0.868 120 S CB 1.999 65.452 63.200 0.421 0.000 1.115 120 S HN 1.616 nan 8.310 nan 0.000 0.461 121 A N 2.181 125.062 122.820 0.102 0.000 2.132 121 A HA 0.663 4.981 4.320 -0.003 0.000 0.213 121 A C 1.153 178.766 177.584 0.049 0.000 1.154 121 A CA 0.790 52.865 52.037 0.064 0.000 0.753 121 A CB -0.751 18.267 19.000 0.030 0.000 0.826 121 A HN 1.341 nan 8.150 nan 0.000 0.469 122 A N 0.117 122.946 122.820 0.014 0.000 2.520 122 A HA 0.416 4.734 4.320 -0.003 0.000 0.235 122 A C 0.723 178.332 177.584 0.041 0.000 1.065 122 A CA 0.330 52.301 52.037 -0.110 0.000 0.764 122 A CB -0.084 18.592 19.000 -0.539 0.000 1.002 122 A HN 0.316 nan 8.150 nan 0.000 0.502 123 S N -0.188 115.517 115.700 0.009 0.000 2.601 123 S HA 0.461 4.929 4.470 -0.003 0.000 0.271 123 S C 0.791 175.519 174.600 0.214 0.000 1.305 123 S CA 0.123 58.382 58.200 0.099 0.000 1.022 123 S CB 0.255 63.486 63.200 0.052 0.000 0.940 123 S HN 1.114 nan 8.310 nan 0.000 0.525 124 T N 1.492 116.188 114.554 0.237 0.000 2.916 124 T HA 0.414 4.762 4.350 -0.003 0.000 0.303 124 T C -0.453 174.405 174.700 0.264 0.000 1.025 124 T CA -0.527 61.754 62.100 0.302 0.000 1.142 124 T CB 0.512 69.490 68.868 0.184 0.000 0.947 124 T HN 0.447 nan 8.240 nan 0.000 0.544 125 K N 2.068 122.680 120.400 0.353 0.000 2.471 125 K HA 0.600 4.918 4.320 -0.003 0.000 0.252 125 K C 0.254 177.032 176.600 0.296 0.000 0.938 125 K CA -0.443 56.002 56.287 0.263 0.000 0.796 125 K CB 1.518 34.147 32.500 0.214 0.000 1.161 125 K HN 0.911 nan 8.250 nan 0.000 0.425 126 G N 4.007 112.934 108.800 0.212 0.000 2.569 126 G HA2 0.300 4.258 3.960 -0.003 0.000 0.249 126 G HA3 0.300 4.258 3.960 -0.003 0.000 0.249 126 G C -2.300 172.643 174.900 0.070 0.000 1.216 126 G CA -1.068 44.136 45.100 0.174 0.000 0.845 126 G HN 0.558 nan 8.290 nan 0.000 0.568 127 P HA 0.221 nan 4.420 nan 0.000 0.282 127 P C -0.471 176.769 177.300 -0.100 0.000 1.249 127 P CA -0.311 62.754 63.100 -0.060 0.000 0.806 127 P CB 1.756 33.287 31.700 -0.281 0.000 0.984 128 S N 1.015 116.642 115.700 -0.122 0.000 2.508 128 S HA 0.407 4.876 4.470 -0.003 0.000 0.284 128 S C -0.411 173.854 174.600 -0.559 0.000 1.192 128 S CA -0.573 57.424 58.200 -0.339 0.000 1.070 128 S CB 0.306 63.347 63.200 -0.265 0.000 1.004 128 S HN 0.192 nan 8.310 nan 0.000 0.493 129 V N 5.915 125.427 119.914 -0.670 0.000 2.378 129 V HA 0.524 4.642 4.120 -0.003 0.000 0.288 129 V C -1.035 174.704 176.094 -0.592 0.000 1.016 129 V CA -0.536 61.459 62.300 -0.509 0.000 0.840 129 V CB 0.580 32.242 31.823 -0.268 0.000 0.994 129 V HN 0.788 nan 8.190 nan 0.000 0.431 130 F N 6.101 126.071 119.950 0.032 0.000 2.522 130 F HA 0.658 5.184 4.527 -0.001 0.000 0.324 130 F C -2.111 173.724 175.800 0.057 0.000 1.077 130 F CA -2.689 55.336 58.000 0.041 0.000 0.944 130 F CB 2.143 41.169 39.000 0.043 0.000 1.175 130 F HN 0.277 nan 8.300 nan 0.000 0.468 131 P HA 0.247 nan 4.420 nan 0.000 0.284 131 P C -1.033 176.377 177.300 0.183 0.000 1.253 131 P CA -0.239 62.977 63.100 0.194 0.000 0.800 131 P CB 1.717 33.513 31.700 0.160 0.000 0.961 132 L N 2.411 123.742 121.223 0.180 0.000 2.321 132 L HA 0.415 4.753 4.340 -0.003 0.000 0.272 132 L C 0.766 177.702 176.870 0.111 0.000 1.050 132 L CA -0.803 54.119 54.840 0.138 0.000 0.893 132 L CB 0.795 42.944 42.059 0.150 0.000 1.272 132 L HN 0.394 nan 8.230 nan 0.000 0.435 133 A N 4.529 127.402 122.820 0.089 0.000 2.450 133 A HA 0.529 4.848 4.320 -0.003 0.000 0.255 133 A C -2.239 175.369 177.584 0.041 0.000 1.096 133 A CA -0.935 51.144 52.037 0.069 0.000 0.778 133 A CB -0.265 18.774 19.000 0.064 0.000 1.031 133 A HN 0.404 nan 8.150 nan 0.000 0.494 134 P HA 0.209 nan 4.420 nan 0.000 0.279 134 P C 0.136 177.441 177.300 0.009 0.000 1.318 134 P CA -0.085 63.017 63.100 0.002 0.000 0.819 134 P CB 0.996 32.680 31.700 -0.026 0.000 0.927 135 S N 1.987 117.692 115.700 0.009 0.000 2.617 135 S HA 0.103 4.571 4.470 -0.003 0.000 0.259 135 S C 1.514 176.118 174.600 0.006 0.000 1.301 135 S CA 0.219 58.425 58.200 0.010 0.000 0.984 135 S CB 0.743 63.948 63.200 0.008 0.000 0.954 135 S HN 0.251 nan 8.310 nan 0.000 0.572 136 S N 0.775 116.480 115.700 0.007 0.000 2.478 136 S HA 0.142 4.610 4.470 -0.003 0.000 0.222 136 S C 0.015 174.616 174.600 0.002 0.000 1.008 136 S CA 0.569 58.773 58.200 0.005 0.000 0.928 136 S CB -1.161 62.044 63.200 0.008 0.000 0.781 136 S HN 0.828 nan 8.310 nan 0.000 0.518 137 K N 0.103 120.504 120.400 0.002 0.000 1.135 137 K HA -0.165 4.154 4.320 -0.003 0.000 0.764 137 K C 0.908 177.508 176.600 0.001 0.000 1.864 137 K CA 0.889 57.176 56.287 0.001 0.000 1.361 137 K CB -1.424 31.075 32.500 -0.001 0.000 2.469 137 K HN 0.326 nan 8.250 nan 0.000 0.418 138 S N -1.634 114.065 115.700 -0.000 0.000 2.446 138 S HA -0.011 4.457 4.470 -0.003 0.000 0.225 138 S C 0.567 175.166 174.600 -0.001 0.000 1.016 138 S CA 0.838 59.038 58.200 -0.000 0.000 0.943 138 S CB -0.024 63.175 63.200 -0.001 0.000 0.786 138 S HN 0.530 nan 8.310 nan 0.000 0.508 139 T N 2.731 117.284 114.554 -0.002 0.000 2.761 139 T HA 0.332 4.680 4.350 -0.003 0.000 0.296 139 T C 1.094 175.793 174.700 -0.002 0.000 0.934 139 T CA 0.058 62.157 62.100 -0.002 0.000 1.091 139 T CB 1.454 70.320 68.868 -0.004 0.000 0.896 139 T HN 0.323 nan 8.240 nan 0.000 0.515 140 S N 3.291 118.990 115.700 -0.002 0.000 2.348 140 S HA 0.131 4.599 4.470 -0.003 0.000 0.221 140 S C 1.303 175.901 174.600 -0.003 0.000 1.033 140 S CA 1.342 59.541 58.200 -0.001 0.000 1.010 140 S CB -1.042 62.157 63.200 -0.000 0.000 0.891 140 S HN 1.435 nan 8.310 nan 0.000 0.442 141 G N -0.982 107.815 108.800 -0.005 0.000 2.870 141 G HA2 0.014 3.972 3.960 -0.003 0.000 0.685 141 G HA3 0.014 3.972 3.960 -0.003 0.000 0.685 141 G C 0.483 175.378 174.900 -0.007 0.000 1.556 141 G CA -0.197 44.899 45.100 -0.007 0.000 1.042 141 G HN 0.978 nan 8.290 nan 0.000 0.592 142 G N -0.788 108.006 108.800 -0.009 0.000 2.743 142 G HA2 0.538 4.496 3.960 -0.003 0.000 0.206 142 G HA3 0.538 4.496 3.960 -0.003 0.000 0.206 142 G C 0.849 175.740 174.900 -0.015 0.000 1.115 142 G CA 1.641 46.736 45.100 -0.009 0.000 0.782 142 G HN 1.890 nan 8.290 nan 0.000 0.524 143 T N -0.810 113.731 114.554 -0.022 0.000 2.881 143 T HA 0.726 5.075 4.350 -0.003 0.000 0.290 143 T C -0.524 174.149 174.700 -0.045 0.000 1.000 143 T CA 0.011 62.089 62.100 -0.036 0.000 0.978 143 T CB 1.917 70.763 68.868 -0.037 0.000 0.997 143 T HN 0.414 nan 8.240 nan 0.000 0.443 144 A N 2.832 125.612 122.820 -0.068 0.000 2.281 144 A HA 0.961 5.279 4.320 -0.003 0.000 0.329 144 A C 0.150 177.665 177.584 -0.115 0.000 1.122 144 A CA -0.698 51.292 52.037 -0.077 0.000 0.850 144 A CB 0.986 19.940 19.000 -0.077 0.000 1.207 144 A HN 1.542 nan 8.150 nan 0.000 0.495 145 A N 0.676 123.436 122.820 -0.100 0.000 2.318 145 A HA 0.682 5.000 4.320 -0.003 0.000 0.317 145 A C -0.932 176.572 177.584 -0.133 0.000 1.159 145 A CA -0.301 51.666 52.037 -0.116 0.000 0.799 145 A CB 0.469 19.438 19.000 -0.052 0.000 1.194 145 A HN 0.747 nan 8.150 nan 0.000 0.479 146 L N 1.801 122.886 121.223 -0.229 0.000 2.334 146 L HA 0.843 5.182 4.340 -0.003 0.000 0.273 146 L C 0.677 177.478 176.870 -0.115 0.000 1.013 146 L CA 0.346 55.056 54.840 -0.216 0.000 0.816 146 L CB 2.330 44.116 42.059 -0.456 0.000 1.278 146 L HN 0.916 nan 8.230 nan 0.000 0.431 147 G N 0.384 109.256 108.800 0.120 0.000 2.682 147 G HA2 0.602 4.560 3.960 -0.003 0.000 0.290 147 G HA3 0.602 4.560 3.960 -0.003 0.000 0.290 147 G C -2.141 173.019 174.900 0.434 0.000 1.425 147 G CA -0.350 44.931 45.100 0.302 0.000 0.807 147 G HN 0.598 nan 8.290 nan 0.000 0.482 148 c N 0.085 118.918 118.600 0.388 0.000 2.599 148 c HA 0.495 5.063 4.570 -0.003 0.000 0.354 148 c C -0.608 173.601 174.090 0.199 0.000 1.092 148 c CA -0.628 55.845 56.329 0.241 0.000 1.280 148 c CB 0.409 42.978 42.510 0.099 0.000 1.829 148 c HN 0.779 nan 8.230 nan 0.000 0.454 149 L N 6.231 127.571 121.223 0.194 0.000 2.282 149 L HA 0.566 4.905 4.340 -0.003 0.000 0.287 149 L C -0.383 176.576 176.870 0.148 0.000 1.075 149 L CA 0.356 55.321 54.840 0.209 0.000 0.839 149 L CB 0.688 42.914 42.059 0.278 0.000 1.219 149 L HN 0.497 nan 8.230 nan 0.000 0.434 150 V N 6.473 126.456 119.914 0.115 0.000 2.304 150 V HA 0.348 4.466 4.120 -0.003 0.000 0.262 150 V C 0.259 176.471 176.094 0.197 0.000 1.061 150 V CA -0.506 61.821 62.300 0.045 0.000 0.872 150 V CB 0.028 31.822 31.823 -0.048 0.000 1.077 150 V HN 0.815 nan 8.190 nan 0.000 0.480 151 K N 2.115 122.631 120.400 0.193 0.000 2.350 151 K HA 0.578 4.897 4.320 -0.003 0.000 0.241 151 K C -0.741 176.000 176.600 0.235 0.000 0.994 151 K CA -0.796 55.648 56.287 0.262 0.000 0.839 151 K CB 1.774 34.417 32.500 0.239 0.000 1.244 151 K HN 0.283 nan 8.250 nan 0.000 0.443 152 D N 0.812 121.305 120.400 0.156 0.000 2.746 152 D HA -0.183 4.455 4.640 -0.003 0.000 0.241 152 D C -1.192 175.191 176.300 0.138 0.000 1.140 152 D CA 1.394 55.449 54.000 0.091 0.000 0.707 152 D CB -1.390 39.470 40.800 0.100 0.000 1.034 152 D HN 0.594 nan 8.370 nan 0.000 0.423 153 Y N -1.637 118.703 120.300 0.066 0.000 2.602 153 Y HA 0.803 5.352 4.550 -0.002 0.000 0.342 153 Y C -1.227 174.826 175.900 0.254 0.000 1.029 153 Y CA -1.748 56.365 58.100 0.023 0.000 1.080 153 Y CB 1.635 39.924 38.460 -0.285 0.000 1.284 153 Y HN -0.061 nan 8.280 nan 0.000 0.485 154 F N 3.485 123.585 119.950 0.251 0.000 2.639 154 F HA 0.666 5.191 4.527 -0.004 0.000 0.320 154 F C -3.122 172.936 175.800 0.430 0.000 1.128 154 F CA -1.768 56.411 58.000 0.298 0.000 1.037 154 F CB 2.516 41.619 39.000 0.172 0.000 1.288 154 F HN 0.490 nan 8.300 nan 0.000 0.463 155 P HA 0.336 nan 4.420 nan 0.000 0.319 155 P C -1.158 176.101 177.300 -0.068 0.000 1.291 155 P CA -0.419 62.228 63.100 -0.755 0.000 0.817 155 P CB 1.753 32.723 31.700 -1.216 0.000 1.349 156 E N 0.261 120.284 120.200 -0.295 0.000 2.408 156 E HA 0.190 4.539 4.350 -0.003 0.000 0.259 156 E C -1.739 174.828 176.600 -0.055 0.000 1.110 156 E CA -0.997 55.339 56.400 -0.107 0.000 0.929 156 E CB -0.115 29.383 29.700 -0.336 0.000 0.971 156 E HN 0.426 nan 8.360 nan 0.000 0.438 157 P HA 0.341 nan 4.420 nan 0.000 0.290 157 P C -1.223 176.117 177.300 0.067 0.000 1.302 157 P CA -0.591 62.529 63.100 0.034 0.000 0.893 157 P CB 1.412 33.100 31.700 -0.020 0.000 1.272 158 V N 0.074 119.957 119.914 -0.051 0.000 2.540 158 V HA 0.368 4.487 4.120 -0.003 0.000 0.302 158 V C -0.087 175.941 176.094 -0.110 0.000 1.035 158 V CA -0.241 61.956 62.300 -0.172 0.000 0.873 158 V CB 1.986 33.459 31.823 -0.584 0.000 0.992 158 V HN 0.585 nan 8.190 nan 0.000 0.428 159 T N 4.742 119.240 114.554 -0.092 0.000 2.799 159 T HA 0.645 4.993 4.350 -0.003 0.000 0.286 159 T C -0.490 174.148 174.700 -0.102 0.000 0.973 159 T CA -0.350 61.706 62.100 -0.075 0.000 1.035 159 T CB 1.387 70.219 68.868 -0.060 0.000 0.932 159 T HN 0.392 nan 8.240 nan 0.000 0.469 160 V N 3.149 123.010 119.914 -0.088 0.000 2.588 160 V HA 0.753 4.872 4.120 -0.003 0.000 0.304 160 V C -0.008 176.012 176.094 -0.124 0.000 1.042 160 V CA -0.863 61.354 62.300 -0.137 0.000 0.877 160 V CB 1.718 33.479 31.823 -0.104 0.000 0.996 160 V HN 1.086 nan 8.190 nan 0.000 0.425 161 S N 2.206 117.771 115.700 -0.224 0.000 2.740 161 S HA 0.851 5.319 4.470 -0.003 0.000 0.300 161 S C -1.854 172.537 174.600 -0.348 0.000 1.147 161 S CA -0.844 57.276 58.200 -0.132 0.000 0.871 161 S CB 1.986 65.147 63.200 -0.065 0.000 1.173 161 S HN 0.540 nan 8.310 nan 0.000 0.510 162 W N 0.891 122.198 121.300 0.012 0.000 2.715 162 W HA 0.546 5.206 4.660 0.000 0.000 0.331 162 W C -0.473 176.067 176.519 0.034 0.000 1.031 162 W CA -0.210 57.160 57.345 0.040 0.000 1.237 162 W CB 0.954 30.453 29.460 0.066 0.000 1.378 162 W HN 0.839 nan 8.180 nan 0.000 0.454 163 N N 1.933 120.736 118.700 0.172 0.000 2.758 163 N HA -0.231 4.507 4.740 -0.003 0.000 0.248 163 N C 0.189 175.725 175.510 0.044 0.000 1.076 163 N CA 1.611 54.719 53.050 0.097 0.000 0.696 163 N CB -1.765 36.788 38.487 0.110 0.000 0.979 163 N HN 0.493 nan 8.380 nan 0.000 0.550 164 S N -2.900 112.806 115.700 0.009 0.000 3.586 164 S HA -0.112 4.356 4.470 -0.003 0.000 0.309 164 S C 1.302 175.908 174.600 0.011 0.000 1.195 164 S CA 1.658 59.855 58.200 -0.005 0.000 0.895 164 S CB -1.515 61.680 63.200 -0.007 0.000 0.983 164 S HN 1.799 nan 8.310 nan 0.000 0.563 165 G N -0.509 108.313 108.800 0.036 0.000 2.175 165 G HA2 -0.116 3.842 3.960 -0.003 0.000 0.244 165 G HA3 -0.116 3.842 3.960 -0.003 0.000 0.244 165 G C 0.846 175.780 174.900 0.057 0.000 0.982 165 G CA 0.927 46.055 45.100 0.045 0.000 0.641 165 G HN 1.669 nan 8.290 nan 0.000 0.527 166 A N -0.889 121.969 122.820 0.062 0.000 2.014 166 A HA 0.554 4.872 4.320 -0.003 0.000 0.218 166 A C 1.213 178.840 177.584 0.073 0.000 1.163 166 A CA 1.687 53.755 52.037 0.053 0.000 0.652 166 A CB 0.048 19.070 19.000 0.037 0.000 0.808 166 A HN 1.337 nan 8.150 nan 0.000 0.449 167 L N 0.706 122.006 121.223 0.127 0.000 2.280 167 L HA 0.506 4.844 4.340 -0.003 0.000 0.287 167 L C 0.670 177.614 176.870 0.123 0.000 1.023 167 L CA 0.796 55.717 54.840 0.136 0.000 0.819 167 L CB 1.544 43.739 42.059 0.227 0.000 1.212 167 L HN 0.262 nan 8.230 nan 0.000 0.420 168 T N -0.769 113.815 114.554 0.049 0.000 3.105 168 T HA 0.146 4.494 4.350 -0.003 0.000 0.257 168 T C 0.745 175.419 174.700 -0.044 0.000 0.949 168 T CA 0.346 62.459 62.100 0.022 0.000 0.959 168 T CB -0.134 68.743 68.868 0.015 0.000 1.205 168 T HN 0.486 nan 8.240 nan 0.000 0.496 169 S N 1.130 116.800 115.700 -0.048 0.000 2.533 169 S HA 0.430 4.898 4.470 -0.003 0.000 0.282 169 S C 1.567 176.089 174.600 -0.130 0.000 1.304 169 S CA 0.765 58.917 58.200 -0.080 0.000 1.063 169 S CB -0.393 62.777 63.200 -0.049 0.000 0.881 169 S HN 1.368 nan 8.310 nan 0.000 0.493 170 G N 2.880 111.573 108.800 -0.178 0.000 2.143 170 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.249 170 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.249 170 G C 0.002 174.717 174.900 -0.309 0.000 0.981 170 G CA 0.114 45.087 45.100 -0.212 0.000 0.665 170 G HN 0.995 nan 8.290 nan 0.000 0.528 171 V N 1.785 121.487 119.914 -0.353 0.000 2.481 171 V HA 0.611 4.729 4.120 -0.003 0.000 0.286 171 V C 0.101 175.909 176.094 -0.477 0.000 1.042 171 V CA -0.682 61.427 62.300 -0.319 0.000 0.928 171 V CB 1.615 33.359 31.823 -0.131 0.000 0.986 171 V HN 0.354 nan 8.190 nan 0.000 0.462 172 H N 2.001 120.965 119.070 -0.177 0.000 3.078 172 H HA 0.331 4.886 4.556 -0.003 0.000 0.319 172 H C -0.661 174.427 175.328 -0.401 0.000 0.995 172 H CA -0.388 55.460 56.048 -0.333 0.000 1.417 172 H CB 1.918 31.392 29.762 -0.480 0.000 1.598 172 H HN 0.552 nan 8.280 nan 0.000 0.515 173 T N 5.107 119.560 114.554 -0.167 0.000 2.753 173 T HA 0.269 4.618 4.350 -0.003 0.000 0.297 173 T C 0.484 175.117 174.700 -0.112 0.000 0.981 173 T CA -0.461 61.600 62.100 -0.065 0.000 0.956 173 T CB -0.033 68.855 68.868 0.033 0.000 0.936 173 T HN 0.177 nan 8.240 nan 0.000 0.463 174 F N 3.589 123.614 119.950 0.126 0.000 2.450 174 F HA 0.326 4.851 4.527 -0.003 0.000 0.339 174 F C -1.574 174.284 175.800 0.097 0.000 1.146 174 F CA -2.256 55.806 58.000 0.102 0.000 1.267 174 F CB -0.104 38.951 39.000 0.092 0.000 1.178 174 F HN 0.328 nan 8.300 nan 0.000 0.585 175 P HA 0.083 nan 4.420 nan 0.000 0.266 175 P C -0.785 176.637 177.300 0.205 0.000 1.195 175 P CA -0.074 63.140 63.100 0.191 0.000 0.768 175 P CB 0.464 32.260 31.700 0.160 0.000 0.838 176 A N 2.949 125.878 122.820 0.182 0.000 2.406 176 A HA 0.374 4.693 4.320 -0.003 0.000 0.243 176 A C -0.272 177.461 177.584 0.249 0.000 1.082 176 A CA 0.041 52.218 52.037 0.233 0.000 0.786 176 A CB 0.197 19.317 19.000 0.202 0.000 1.029 176 A HN 0.385 nan 8.150 nan 0.000 0.495 177 V N 1.899 121.974 119.914 0.269 0.000 2.577 177 V HA 0.304 4.423 4.120 -0.003 0.000 0.303 177 V C -0.502 175.646 176.094 0.089 0.000 1.042 177 V CA -0.486 61.921 62.300 0.178 0.000 0.872 177 V CB 1.510 33.386 31.823 0.087 0.000 0.998 177 V HN 0.838 nan 8.190 nan 0.000 0.423 178 L N 5.261 126.456 121.223 -0.047 0.000 2.369 178 L HA 0.382 4.720 4.340 -0.003 0.000 0.279 178 L C 0.391 177.116 176.870 -0.241 0.000 1.108 178 L CA 0.788 55.350 54.840 -0.462 0.000 0.852 178 L CB 0.646 42.475 42.059 -0.382 0.000 1.169 178 L HN 0.709 nan 8.230 nan 0.000 0.452 179 Q N 1.868 121.520 119.800 -0.248 0.000 2.318 179 Q HA 0.168 4.507 4.340 -0.003 0.000 0.222 179 Q C 1.407 177.328 176.000 -0.132 0.000 1.003 179 Q CA 0.344 56.065 55.803 -0.138 0.000 0.936 179 Q CB 1.204 29.880 28.738 -0.104 0.000 1.204 179 Q HN 0.872 nan 8.270 nan 0.000 0.524 180 S N -0.630 115.018 115.700 -0.087 0.000 2.420 180 S HA -0.198 4.270 4.470 -0.003 0.000 0.237 180 S C 1.664 176.212 174.600 -0.087 0.000 1.023 180 S CA 1.531 59.686 58.200 -0.075 0.000 0.991 180 S CB -0.392 62.777 63.200 -0.052 0.000 0.792 180 S HN 0.654 nan 8.310 nan 0.000 0.488 181 S N 0.532 116.175 115.700 -0.095 0.000 2.607 181 S HA 0.401 4.869 4.470 -0.003 0.000 0.224 181 S C 1.619 176.135 174.600 -0.141 0.000 0.969 181 S CA 0.402 58.543 58.200 -0.098 0.000 0.927 181 S CB -0.738 62.416 63.200 -0.077 0.000 0.772 181 S HN 1.500 nan 8.310 nan 0.000 0.533 182 G N 0.419 109.111 108.800 -0.181 0.000 2.143 182 G HA2 -0.214 3.744 3.960 -0.003 0.000 0.249 182 G HA3 -0.214 3.744 3.960 -0.003 0.000 0.249 182 G C -0.173 174.550 174.900 -0.295 0.000 0.981 182 G CA 0.352 45.308 45.100 -0.239 0.000 0.665 182 G HN 0.535 nan 8.290 nan 0.000 0.528 183 L N -1.019 120.046 121.223 -0.264 0.000 2.319 183 L HA 0.759 5.097 4.340 -0.003 0.000 0.267 183 L C 0.259 176.892 176.870 -0.395 0.000 1.011 183 L CA -1.670 53.049 54.840 -0.203 0.000 0.818 183 L CB 1.212 43.212 42.059 -0.099 0.000 1.316 183 L HN 0.057 nan 8.230 nan 0.000 0.432 184 Y N -0.233 119.872 120.300 -0.325 0.000 2.403 184 Y HA 0.502 5.050 4.550 -0.003 0.000 0.323 184 Y C 0.427 176.054 175.900 -0.456 0.000 1.226 184 Y CA -0.009 57.800 58.100 -0.484 0.000 1.235 184 Y CB 1.979 39.992 38.460 -0.745 0.000 1.248 184 Y HN 0.426 nan 8.280 nan 0.000 0.489 185 S N 2.302 118.020 115.700 0.029 0.000 2.548 185 S HA 0.818 5.286 4.470 -0.003 0.000 0.286 185 S C -1.689 173.079 174.600 0.280 0.000 1.098 185 S CA -0.612 57.690 58.200 0.170 0.000 0.930 185 S CB 1.001 64.262 63.200 0.102 0.000 1.070 185 S HN 0.635 nan 8.310 nan 0.000 0.480 186 L N 1.903 123.312 121.223 0.309 0.000 2.622 186 L HA 0.746 5.085 4.340 -0.003 0.000 0.258 186 L C -1.319 175.699 176.870 0.247 0.000 0.996 186 L CA -0.176 54.834 54.840 0.283 0.000 0.858 186 L CB 2.099 44.346 42.059 0.313 0.000 1.449 186 L HN 0.669 nan 8.230 nan 0.000 0.411 187 S N 0.932 116.814 115.700 0.303 0.000 2.536 187 S HA 0.678 5.147 4.470 -0.003 0.000 0.287 187 S C -1.436 173.425 174.600 0.435 0.000 1.101 187 S CA -0.478 57.927 58.200 0.342 0.000 0.950 187 S CB 1.899 65.279 63.200 0.301 0.000 1.056 187 S HN 0.555 nan 8.310 nan 0.000 0.481 188 S N 2.376 118.297 115.700 0.368 0.000 2.707 188 S HA 0.697 5.166 4.470 -0.003 0.000 0.303 188 S C -0.692 174.172 174.600 0.439 0.000 1.132 188 S CA -0.571 57.854 58.200 0.374 0.000 1.046 188 S CB 0.318 63.740 63.200 0.370 0.000 1.004 188 S HN 0.751 nan 8.310 nan 0.000 0.483 189 V N 2.742 122.813 119.914 0.261 0.000 2.960 189 V HA 1.007 5.125 4.120 -0.003 0.000 0.315 189 V C -0.926 175.063 176.094 -0.175 0.000 1.087 189 V CA -0.676 61.676 62.300 0.087 0.000 0.982 189 V CB 1.715 33.635 31.823 0.161 0.000 1.039 189 V HN 0.618 nan 8.190 nan 0.000 0.437 190 V N 1.236 120.912 119.914 -0.397 0.000 2.888 190 V HA 0.697 4.815 4.120 -0.003 0.000 0.309 190 V C 0.055 175.934 176.094 -0.359 0.000 1.114 190 V CA 0.024 62.031 62.300 -0.490 0.000 0.940 190 V CB 1.999 33.286 31.823 -0.892 0.000 1.021 190 V HN 1.251 nan 8.190 nan 0.000 0.426 191 T N 0.706 115.114 114.554 -0.243 0.000 2.902 191 T HA 0.895 5.243 4.350 -0.003 0.000 0.283 191 T C -0.383 174.186 174.700 -0.218 0.000 1.009 191 T CA -0.575 61.413 62.100 -0.187 0.000 1.051 191 T CB 1.729 70.541 68.868 -0.093 0.000 0.999 191 T HN 1.528 nan 8.240 nan 0.000 0.474 192 V N -1.760 118.029 119.914 -0.209 0.000 3.188 192 V HA 0.801 4.920 4.120 -0.003 0.000 0.305 192 V C -3.112 172.927 176.094 -0.091 0.000 1.232 192 V CA -2.953 59.246 62.300 -0.167 0.000 1.043 192 V CB 1.803 33.441 31.823 -0.309 0.000 1.068 192 V HN 0.811 nan 8.190 nan 0.000 0.439 193 P HA 0.184 nan 4.420 nan 0.000 0.268 193 P C 0.800 178.096 177.300 -0.006 0.000 1.204 193 P CA 0.389 63.482 63.100 -0.011 0.000 0.768 193 P CB 1.486 33.193 31.700 0.011 0.000 0.842 194 S N 2.702 118.395 115.700 -0.011 0.000 2.365 194 S HA -0.170 4.298 4.470 -0.003 0.000 0.225 194 S C 1.914 176.525 174.600 0.018 0.000 1.039 194 S CA 2.266 60.464 58.200 -0.004 0.000 1.033 194 S CB -0.745 62.453 63.200 -0.005 0.000 0.887 194 S HN 0.718 nan 8.310 nan 0.000 0.447 195 S N 1.278 116.991 115.700 0.022 0.000 2.469 195 S HA -0.078 4.391 4.470 -0.003 0.000 0.238 195 S C 1.773 176.401 174.600 0.048 0.000 0.998 195 S CA 1.109 59.327 58.200 0.029 0.000 0.957 195 S CB -0.516 62.697 63.200 0.022 0.000 0.764 195 S HN 0.633 nan 8.310 nan 0.000 0.514 196 S N 1.024 116.767 115.700 0.071 0.000 2.527 196 S HA 0.190 4.658 4.470 -0.003 0.000 0.222 196 S C 1.449 176.149 174.600 0.167 0.000 0.985 196 S CA -0.073 58.195 58.200 0.113 0.000 0.921 196 S CB -0.585 62.715 63.200 0.166 0.000 0.772 196 S HN 0.320 nan 8.310 nan 0.000 0.529 197 L N 1.740 123.047 121.223 0.140 0.000 2.349 197 L HA 0.142 4.480 4.340 -0.003 0.000 0.220 197 L C 2.329 179.271 176.870 0.120 0.000 1.130 197 L CA 1.557 56.491 54.840 0.156 0.000 0.791 197 L CB -0.661 41.447 42.059 0.082 0.000 0.918 197 L HN 0.582 nan 8.230 nan 0.000 0.444 198 G N -2.877 105.971 108.800 0.081 0.000 2.850 198 G HA2 -0.013 3.945 3.960 -0.003 0.000 0.211 198 G HA3 -0.013 3.945 3.960 -0.003 0.000 0.211 198 G C 1.414 176.337 174.900 0.039 0.000 1.124 198 G CA 0.707 45.840 45.100 0.055 0.000 0.769 198 G HN 0.395 nan 8.290 nan 0.000 0.535 199 T N -1.457 113.119 114.554 0.036 0.000 2.925 199 T HA 0.184 4.532 4.350 -0.003 0.000 0.245 199 T C 1.143 175.832 174.700 -0.019 0.000 1.025 199 T CA 0.177 62.284 62.100 0.011 0.000 1.149 199 T CB 0.052 68.926 68.868 0.010 0.000 0.866 199 T HN -0.001 nan 8.240 nan 0.000 0.437 200 Q N 1.720 121.497 119.800 -0.037 0.000 2.306 200 Q HA 0.420 4.758 4.340 -0.003 0.000 0.241 200 Q C -0.793 175.077 176.000 -0.217 0.000 0.948 200 Q CA 0.360 56.048 55.803 -0.191 0.000 0.886 200 Q CB 1.313 29.832 28.738 -0.364 0.000 1.227 200 Q HN 0.288 nan 8.270 nan 0.000 0.457 201 T N 2.752 117.129 114.554 -0.296 0.000 2.779 201 T HA 0.449 4.798 4.350 -0.003 0.000 0.280 201 T C -0.995 173.540 174.700 -0.275 0.000 0.987 201 T CA -0.315 61.695 62.100 -0.150 0.000 0.966 201 T CB 0.218 69.048 68.868 -0.064 0.000 0.933 201 T HN 0.233 nan 8.240 nan 0.000 0.442 202 Y N 3.130 123.505 120.300 0.125 0.000 2.342 202 Y HA 0.552 5.101 4.550 -0.003 0.000 0.338 202 Y C 0.335 176.397 175.900 0.270 0.000 0.965 202 Y CA -0.983 57.253 58.100 0.226 0.000 1.159 202 Y CB 0.796 39.397 38.460 0.236 0.000 1.157 202 Y HN 0.424 nan 8.280 nan 0.000 0.486 203 I N 4.019 124.785 120.570 0.326 0.000 2.433 203 I HA 0.366 4.534 4.170 -0.003 0.000 0.292 203 I C -0.443 175.587 176.117 -0.145 0.000 1.001 203 I CA -0.972 60.392 61.300 0.106 0.000 1.119 203 I CB 1.446 39.458 38.000 0.019 0.000 1.289 203 I HN 0.639 nan 8.210 nan 0.000 0.438 204 c N 5.179 123.493 118.600 -0.477 0.000 2.303 204 c HA 0.541 5.109 4.570 -0.003 0.000 0.326 204 c C -0.416 173.363 174.090 -0.519 0.000 1.285 204 c CA -0.696 55.019 56.329 -1.024 0.000 1.675 204 c CB 0.353 41.996 42.510 -1.445 0.000 2.289 204 c HN 0.730 nan 8.230 nan 0.000 0.512 205 N N 3.816 122.242 118.700 -0.457 0.000 2.437 205 N HA 0.441 5.179 4.740 -0.003 0.000 0.259 205 N C -0.869 174.494 175.510 -0.246 0.000 0.983 205 N CA -0.239 52.651 53.050 -0.267 0.000 0.937 205 N CB 1.970 40.345 38.487 -0.186 0.000 1.122 205 N HN 0.646 nan 8.380 nan 0.000 0.499 206 V N 2.412 122.205 119.914 -0.202 0.000 2.435 206 V HA 0.358 4.477 4.120 -0.003 0.000 0.290 206 V C 0.189 176.205 176.094 -0.129 0.000 1.030 206 V CA -0.849 61.343 62.300 -0.180 0.000 0.881 206 V CB 1.566 33.272 31.823 -0.195 0.000 0.983 206 V HN 0.694 nan 8.190 nan 0.000 0.445 207 N N 2.410 121.044 118.700 -0.110 0.000 2.399 207 N HA 0.353 5.092 4.740 -0.003 0.000 0.284 207 N C -0.950 174.547 175.510 -0.022 0.000 1.025 207 N CA -0.545 52.466 53.050 -0.065 0.000 0.885 207 N CB 0.935 39.383 38.487 -0.065 0.000 1.339 207 N HN 0.923 nan 8.380 nan 0.000 0.487 208 H N 4.315 123.306 119.070 -0.130 0.000 2.348 208 H HA 0.178 4.732 4.556 -0.004 0.000 0.232 208 H C 0.411 175.696 175.328 -0.072 0.000 1.419 208 H CA -0.347 55.624 56.048 -0.129 0.000 1.416 208 H CB 0.576 30.251 29.762 -0.145 0.000 1.510 208 H HN 0.649 nan 8.280 nan 0.000 0.507 209 K N 1.203 121.507 120.400 -0.161 0.000 2.071 209 K HA -0.150 4.169 4.320 -0.003 0.000 0.217 209 K C -0.953 175.497 176.600 -0.250 0.000 1.054 209 K CA 1.885 58.071 56.287 -0.170 0.000 0.937 209 K CB -0.777 31.651 32.500 -0.120 0.000 0.719 209 K HN 0.512 nan 8.250 nan 0.000 0.454 210 P HA -0.086 nan 4.420 nan 0.000 0.249 210 P C -0.021 177.106 177.300 -0.288 0.000 1.227 210 P CA 1.361 64.255 63.100 -0.344 0.000 0.753 210 P CB 0.061 31.546 31.700 -0.358 0.000 0.966 211 S N -2.806 112.736 115.700 -0.264 0.000 2.874 211 S HA 0.076 4.544 4.470 -0.003 0.000 0.257 211 S C 0.431 175.019 174.600 -0.020 0.000 0.975 211 S CA -0.468 57.699 58.200 -0.055 0.000 1.326 211 S CB -0.913 62.360 63.200 0.121 0.000 1.215 211 S HN -0.044 nan 8.310 nan 0.000 0.679 212 N N 1.534 120.197 118.700 -0.062 0.000 2.714 212 N HA -0.114 4.624 4.740 -0.003 0.000 0.252 212 N C -1.039 174.465 175.510 -0.009 0.000 1.014 212 N CA 1.549 54.578 53.050 -0.035 0.000 0.735 212 N CB -1.626 36.847 38.487 -0.023 0.000 0.924 212 N HN 0.624 nan 8.380 nan 0.000 0.540 213 T N 0.994 115.553 114.554 0.007 0.000 2.792 213 T HA 0.462 4.810 4.350 -0.003 0.000 0.280 213 T C 0.281 174.979 174.700 -0.004 0.000 0.990 213 T CA -0.508 61.604 62.100 0.020 0.000 0.960 213 T CB 2.119 71.028 68.868 0.068 0.000 0.939 213 T HN 0.027 nan 8.240 nan 0.000 0.439 214 K N 2.405 122.790 120.400 -0.025 0.000 2.545 214 K HA 0.675 4.993 4.320 -0.003 0.000 0.252 214 K C -1.338 175.228 176.600 -0.057 0.000 0.948 214 K CA -0.697 55.563 56.287 -0.045 0.000 0.827 214 K CB 2.117 34.591 32.500 -0.043 0.000 1.128 214 K HN 0.313 nan 8.250 nan 0.000 0.429 215 V N 2.108 121.974 119.914 -0.080 0.000 2.656 215 V HA 0.352 4.470 4.120 -0.003 0.000 0.307 215 V C -0.972 175.057 176.094 -0.109 0.000 1.051 215 V CA -0.993 61.253 62.300 -0.090 0.000 0.893 215 V CB 2.118 33.877 31.823 -0.108 0.000 0.999 215 V HN 0.696 nan 8.190 nan 0.000 0.426 216 D N 3.225 123.569 120.400 -0.093 0.000 2.440 216 D HA 0.461 5.099 4.640 -0.003 0.000 0.239 216 D C -0.502 175.747 176.300 -0.085 0.000 1.084 216 D CA -0.515 53.424 54.000 -0.102 0.000 0.843 216 D CB 2.486 43.242 40.800 -0.074 0.000 1.097 216 D HN 0.334 nan 8.370 nan 0.000 0.531 217 K N 1.382 121.719 120.400 -0.106 0.000 2.182 217 K HA 0.323 4.641 4.320 -0.003 0.000 0.262 217 K C -0.356 176.236 176.600 -0.013 0.000 0.957 217 K CA -0.571 55.682 56.287 -0.057 0.000 0.842 217 K CB 1.535 33.997 32.500 -0.063 0.000 1.099 217 K HN 0.020 nan 8.250 nan 0.000 0.438 218 K N 2.000 122.420 120.400 0.032 0.000 2.227 218 K HA 0.241 4.559 4.320 -0.003 0.000 0.280 218 K C -0.947 175.723 176.600 0.117 0.000 1.041 218 K CA -0.670 55.666 56.287 0.080 0.000 0.905 218 K CB 1.553 34.093 32.500 0.066 0.000 1.068 218 K HN 0.385 nan 8.250 nan 0.000 0.470 219 V N 3.401 123.425 119.914 0.183 0.000 2.348 219 V HA 0.227 4.345 4.120 -0.003 0.000 0.270 219 V C -0.415 175.778 176.094 0.164 0.000 1.037 219 V CA -0.426 61.986 62.300 0.188 0.000 0.872 219 V CB 1.002 32.982 31.823 0.261 0.000 1.002 219 V HN 0.721 nan 8.190 nan 0.000 0.464 220 E N 7.409 127.682 120.200 0.122 0.000 2.194 220 E HA 0.411 4.759 4.350 -0.003 0.000 0.284 220 E C -2.352 174.299 176.600 0.085 0.000 1.035 220 E CA -1.842 54.618 56.400 0.100 0.000 0.836 220 E CB 1.271 31.018 29.700 0.078 0.000 1.070 220 E HN 0.682 nan 8.360 nan 0.000 0.401 221 P HA 0.010 nan 4.420 nan 0.000 0.268 221 P C -1.067 176.262 177.300 0.048 0.000 1.208 221 P CA 0.175 63.312 63.100 0.061 0.000 0.777 221 P CB 0.548 32.286 31.700 0.064 0.000 0.875 222 K N 0.801 121.223 120.400 0.037 0.000 2.292 222 K HA 0.395 4.714 4.320 -0.003 0.000 0.257 222 K C -0.410 176.204 176.600 0.024 0.000 0.940 222 K CA -0.393 55.912 56.287 0.030 0.000 0.811 222 K CB 1.066 33.582 32.500 0.027 0.000 1.120 222 K HN 0.167 nan 8.250 nan 0.000 0.428 223 S N 2.983 118.696 115.700 0.022 0.000 2.494 223 S HA 0.167 4.635 4.470 -0.003 0.000 0.312 223 S C -0.580 174.029 174.600 0.014 0.000 1.121 223 S CA -0.538 57.673 58.200 0.018 0.000 1.068 223 S CB -0.443 62.767 63.200 0.018 0.000 1.141 223 S HN 0.594 nan 8.310 nan 0.000 0.527 224 C N 0.000 119.307 119.300 0.012 0.000 2.653 224 C HA 0.000 4.458 4.460 -0.003 0.000 0.325 224 C CA 0.000 59.023 59.018 0.009 0.000 1.963 224 C CB 0.000 27.745 27.740 0.008 0.000 2.134 224 C HN 0.000 nan 8.230 nan 0.000 0.568