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 3lrs_1_L DATA FIRST_RESID 3 DATA SEQUENCE ALTQPASVSG SPGQTITISc NGTSGGFDSV SWYQQSPGKA PKVMVFDVSH DATA SEQUENCE RPSGISNRFS GSKSGNTASL TISGLHIEDE GDYFcSSLTD RSRIFGGGTK DATA SEQUENCE VTVLGQPKAA PSVTLFPPSS EELQANKATL VcLISDFYPG AVTVAWKADS DATA SEQUENCE SPVKAGVETT TPSKQSNNKY AASSYLSLTP EQWKSHKSYS cQVTHEGSTV DATA SEQUENCE EKTVAPT 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.621 177.584 0.061 0.000 1.274 3 A CA 0.000 52.078 52.037 0.068 0.000 0.836 3 A CB 0.000 19.048 19.000 0.080 0.000 0.831 4 L N 1.351 122.610 121.223 0.060 0.000 2.467 4 L HA 0.368 4.710 4.340 0.003 0.000 0.270 4 L C 0.574 177.482 176.870 0.064 0.000 1.205 4 L CA 0.064 54.931 54.840 0.044 0.000 0.828 4 L CB 0.793 42.859 42.059 0.012 0.000 1.101 4 L HN 0.720 nan 8.230 nan 0.000 0.479 5 T N 2.532 117.120 114.554 0.057 0.000 2.756 5 T HA 0.370 4.721 4.350 0.003 0.000 0.290 5 T C -0.290 174.455 174.700 0.075 0.000 0.985 5 T CA -0.530 61.609 62.100 0.064 0.000 0.955 5 T CB 0.944 69.843 68.868 0.052 0.000 0.930 5 T HN 0.479 nan 8.240 nan 0.000 0.451 6 Q N 3.040 122.890 119.800 0.083 0.000 2.351 6 Q HA 0.458 4.800 4.340 0.003 0.000 0.273 6 Q C -2.389 173.650 176.000 0.064 0.000 1.077 6 Q CA -2.491 53.370 55.803 0.096 0.000 0.843 6 Q CB 1.499 30.308 28.738 0.117 0.000 1.367 6 Q HN 0.382 nan 8.270 nan 0.000 0.449 7 P HA -0.028 nan 4.420 nan 0.000 0.267 7 P C -0.257 177.050 177.300 0.011 0.000 1.205 7 P CA 0.288 63.401 63.100 0.021 0.000 0.765 7 P CB 0.928 32.633 31.700 0.007 0.000 0.828 8 A N 3.205 126.025 122.820 0.001 0.000 1.958 8 A HA -0.114 4.208 4.320 0.003 0.000 0.221 8 A C 1.182 178.752 177.584 -0.023 0.000 1.178 8 A CA 1.966 53.999 52.037 -0.006 0.000 0.642 8 A CB -0.600 18.394 19.000 -0.011 0.000 0.816 8 A HN 0.672 nan 8.150 nan 0.000 0.453 9 S N -1.976 113.702 115.700 -0.037 0.000 2.566 9 S HA 0.488 4.960 4.470 0.003 0.000 0.273 9 S C -1.122 173.439 174.600 -0.065 0.000 1.157 9 S CA 0.046 58.212 58.200 -0.055 0.000 0.938 9 S CB 1.412 64.566 63.200 -0.076 0.000 1.087 9 S HN 1.529 nan 8.310 nan 0.000 0.474 10 V N 2.841 122.714 119.914 -0.068 0.000 2.709 10 V HA 0.952 5.074 4.120 0.003 0.000 0.308 10 V C -0.960 175.084 176.094 -0.084 0.000 1.062 10 V CA -0.167 62.086 62.300 -0.080 0.000 0.901 10 V CB 1.935 33.708 31.823 -0.085 0.000 1.003 10 V HN 0.902 nan 8.190 nan 0.000 0.425 11 S N 3.630 119.281 115.700 -0.082 0.000 2.526 11 S HA 0.974 5.446 4.470 0.003 0.000 0.293 11 S C -0.002 174.569 174.600 -0.048 0.000 1.092 11 S CA -0.159 58.002 58.200 -0.066 0.000 0.980 11 S CB 1.704 64.857 63.200 -0.079 0.000 1.048 11 S HN 1.552 nan 8.310 nan 0.000 0.483 12 G N 0.906 109.689 108.800 -0.028 0.000 2.660 12 G HA2 0.624 4.586 3.960 0.003 0.000 0.294 12 G HA3 0.624 4.586 3.960 0.003 0.000 0.294 12 G C -0.908 174.000 174.900 0.014 0.000 1.369 12 G CA -0.782 44.307 45.100 -0.020 0.000 0.912 12 G HN 0.722 nan 8.290 nan 0.000 0.479 13 S N 0.855 116.564 115.700 0.016 0.000 2.646 13 S HA 0.662 5.134 4.470 0.003 0.000 0.276 13 S C -2.670 171.943 174.600 0.021 0.000 1.222 13 S CA -1.313 56.906 58.200 0.031 0.000 1.014 13 S CB 1.556 64.772 63.200 0.027 0.000 0.991 13 S HN 0.406 nan 8.310 nan 0.000 0.533 14 P HA 0.172 nan 4.420 nan 0.000 0.264 14 P C 1.213 178.521 177.300 0.013 0.000 1.179 14 P CA 1.459 64.573 63.100 0.024 0.000 0.763 14 P CB -0.090 31.612 31.700 0.003 0.000 0.806 15 G N 0.724 109.542 108.800 0.030 0.000 2.347 15 G HA2 -0.314 3.648 3.960 0.003 0.000 0.247 15 G HA3 -0.314 3.648 3.960 0.003 0.000 0.247 15 G C 0.408 175.304 174.900 -0.007 0.000 1.037 15 G CA 0.393 45.503 45.100 0.017 0.000 0.622 15 G HN 0.725 nan 8.290 nan 0.000 0.521 16 Q N 0.841 120.632 119.800 -0.016 0.000 2.443 16 Q HA 0.556 4.897 4.340 0.003 0.000 0.232 16 Q C -0.442 175.519 176.000 -0.066 0.000 1.026 16 Q CA 0.584 56.365 55.803 -0.036 0.000 0.924 16 Q CB 0.490 29.209 28.738 -0.031 0.000 1.256 16 Q HN 0.240 nan 8.270 nan 0.000 0.519 17 T N 2.898 117.405 114.554 -0.078 0.000 2.797 17 T HA 0.609 4.960 4.350 0.003 0.000 0.279 17 T C -0.762 173.869 174.700 -0.116 0.000 0.991 17 T CA -0.445 61.588 62.100 -0.111 0.000 0.979 17 T CB 0.533 69.340 68.868 -0.102 0.000 0.943 17 T HN 0.467 nan 8.240 nan 0.000 0.444 18 I N 1.852 122.330 120.570 -0.153 0.000 2.769 18 I HA 0.596 4.768 4.170 0.003 0.000 0.298 18 I C -0.632 175.373 176.117 -0.187 0.000 1.128 18 I CA -0.597 60.612 61.300 -0.152 0.000 1.031 18 I CB 2.573 40.479 38.000 -0.157 0.000 1.235 18 I HN 0.561 nan 8.210 nan 0.000 0.423 19 T N 6.555 121.012 114.554 -0.162 0.000 2.971 19 T HA 0.603 4.955 4.350 0.003 0.000 0.304 19 T C -1.116 173.496 174.700 -0.147 0.000 1.038 19 T CA -0.400 61.594 62.100 -0.176 0.000 1.007 19 T CB 0.799 69.584 68.868 -0.137 0.000 1.055 19 T HN 0.312 nan 8.240 nan 0.000 0.451 20 I N 4.887 125.342 120.570 -0.192 0.000 2.321 20 I HA 0.376 4.548 4.170 0.003 0.000 0.291 20 I C 0.849 176.995 176.117 0.048 0.000 0.998 20 I CA -0.738 60.509 61.300 -0.089 0.000 1.227 20 I CB 1.731 39.653 38.000 -0.130 0.000 1.368 20 I HN 0.743 nan 8.210 nan 0.000 0.466 21 S N 4.591 120.362 115.700 0.119 0.000 2.646 21 S HA 0.449 4.920 4.470 0.003 0.000 0.276 21 S C -0.365 174.406 174.600 0.284 0.000 1.222 21 S CA -0.705 57.608 58.200 0.188 0.000 1.014 21 S CB 1.802 65.061 63.200 0.099 0.000 0.991 21 S HN 0.760 nan 8.310 nan 0.000 0.533 22 c N 3.718 122.477 118.600 0.266 0.000 3.164 22 c HA 0.444 5.016 4.570 0.003 0.000 0.250 22 c C -0.360 173.785 174.090 0.091 0.000 1.151 22 c CA -0.767 55.659 56.329 0.161 0.000 1.449 22 c CB -1.372 41.175 42.510 0.062 0.000 1.825 22 c HN 0.956 nan 8.230 nan 0.000 0.478 23 N N 2.378 121.123 118.700 0.075 0.000 2.411 23 N HA 0.449 5.191 4.740 0.003 0.000 0.259 23 N C 0.403 175.938 175.510 0.041 0.000 1.103 23 N CA 0.693 53.777 53.050 0.056 0.000 0.954 23 N CB 1.626 40.143 38.487 0.050 0.000 1.085 23 N HN 0.888 nan 8.380 nan 0.000 0.485 24 G N 1.060 109.882 108.800 0.036 0.000 3.212 24 G HA2 0.521 4.483 3.960 0.003 0.000 0.188 24 G HA3 0.521 4.483 3.960 0.003 0.000 0.188 24 G C -0.524 174.394 174.900 0.030 0.000 1.254 24 G CA -0.205 44.913 45.100 0.030 0.000 0.957 24 G HN 0.527 nan 8.290 nan 0.000 0.596 25 T N -2.675 111.897 114.554 0.030 0.000 2.864 25 T HA 0.549 4.900 4.350 0.003 0.000 0.289 25 T C 0.127 174.842 174.700 0.025 0.000 1.082 25 T CA 0.235 62.351 62.100 0.026 0.000 1.009 25 T CB 1.207 70.090 68.868 0.026 0.000 1.234 25 T HN 1.148 nan 8.240 nan 0.000 0.526 26 S N 0.311 116.018 115.700 0.012 0.000 2.503 26 S HA 0.459 4.931 4.470 0.003 0.000 0.317 26 S C 1.699 176.292 174.600 -0.011 0.000 1.162 26 S CA -0.068 58.127 58.200 -0.008 0.000 1.124 26 S CB -0.745 62.442 63.200 -0.022 0.000 1.207 26 S HN 2.191 nan 8.310 nan 0.000 0.538 27 G N 3.513 112.343 108.800 0.049 0.000 2.413 27 G HA2 -0.335 3.627 3.960 0.003 0.000 0.259 27 G HA3 -0.335 3.627 3.960 0.003 0.000 0.259 27 G C 0.979 175.849 174.900 -0.050 0.000 1.003 27 G CA 0.430 45.536 45.100 0.010 0.000 0.629 27 G HN 1.322 nan 8.290 nan 0.000 0.548 28 G N -0.952 107.793 108.800 -0.092 0.000 2.777 28 G HA2 0.470 4.432 3.960 0.003 0.000 0.211 28 G HA3 0.470 4.432 3.960 0.003 0.000 0.211 28 G C 0.353 174.811 174.900 -0.735 0.000 1.149 28 G CA 0.641 45.507 45.100 -0.391 0.000 0.785 28 G HN 0.525 nan 8.290 nan 0.000 0.536 29 F N -1.270 118.686 119.950 0.010 0.000 2.692 29 F HA 0.431 4.957 4.527 -0.002 0.000 0.320 29 F C -0.748 175.068 175.800 0.027 0.000 1.123 29 F CA -1.284 56.726 58.000 0.016 0.000 0.961 29 F CB 1.641 40.647 39.000 0.010 0.000 1.383 29 F HN -0.286 nan 8.300 nan 0.000 0.483 30 D N 0.489 121.044 120.400 0.259 0.000 3.035 30 D HA 0.228 4.870 4.640 0.003 0.000 0.290 30 D C -0.528 175.880 176.300 0.179 0.000 1.360 30 D CA 0.249 54.355 54.000 0.175 0.000 0.862 30 D CB 0.665 41.551 40.800 0.142 0.000 1.078 30 D HN 0.289 nan 8.370 nan 0.000 0.487 31 S N 0.183 115.983 115.700 0.166 0.000 2.272 31 S HA 0.220 4.692 4.470 0.003 0.000 0.207 31 S C 0.013 174.658 174.600 0.074 0.000 1.336 31 S CA -0.413 57.856 58.200 0.114 0.000 1.259 31 S CB 1.121 64.338 63.200 0.029 0.000 1.130 31 S HN -0.032 nan 8.310 nan 0.000 0.444 32 V N 3.097 123.069 119.914 0.097 0.000 2.407 32 V HA 0.641 4.763 4.120 0.003 0.000 0.278 32 V C 0.272 176.408 176.094 0.070 0.000 1.037 32 V CA -0.367 61.951 62.300 0.029 0.000 0.900 32 V CB 1.502 33.346 31.823 0.035 0.000 0.983 32 V HN 0.672 nan 8.190 nan 0.000 0.459 33 S N 3.166 118.862 115.700 -0.006 0.000 2.634 33 S HA 0.826 5.297 4.470 0.003 0.000 0.296 33 S C -1.585 172.944 174.600 -0.120 0.000 1.104 33 S CA -0.867 57.357 58.200 0.040 0.000 0.920 33 S CB 1.787 65.039 63.200 0.086 0.000 1.111 33 S HN 0.537 nan 8.310 nan 0.000 0.493 34 W N 0.165 121.357 121.300 -0.181 0.000 2.883 34 W HA 0.650 5.312 4.660 0.004 0.000 0.335 34 W C -1.705 174.625 176.519 -0.316 0.000 1.083 34 W CA -0.523 56.811 57.345 -0.019 0.000 1.233 34 W CB 1.424 30.932 29.460 0.080 0.000 1.412 34 W HN 0.654 nan 8.180 nan 0.000 0.490 35 Y N 1.330 121.907 120.300 0.462 0.000 2.462 35 Y HA 0.386 4.937 4.550 0.002 0.000 0.346 35 Y C -0.065 175.942 175.900 0.178 0.000 0.976 35 Y CA -1.420 56.852 58.100 0.287 0.000 1.044 35 Y CB 2.146 40.771 38.460 0.275 0.000 1.230 35 Y HN 0.322 nan 8.280 nan 0.000 0.455 36 Q N 3.235 123.068 119.800 0.055 0.000 2.322 36 Q HA 0.368 4.709 4.340 0.003 0.000 0.265 36 Q C -1.421 174.505 176.000 -0.123 0.000 0.985 36 Q CA -0.821 54.772 55.803 -0.349 0.000 0.849 36 Q CB 1.637 30.075 28.738 -0.499 0.000 1.274 36 Q HN 0.818 nan 8.270 nan 0.000 0.449 37 Q N 2.756 122.494 119.800 -0.103 0.000 2.341 37 Q HA 0.391 4.733 4.340 0.003 0.000 0.268 37 Q C -1.323 174.664 176.000 -0.022 0.000 1.013 37 Q CA -0.395 55.416 55.803 0.014 0.000 0.798 37 Q CB 1.734 30.567 28.738 0.159 0.000 1.253 37 Q HN 0.721 nan 8.270 nan 0.000 0.457 38 S N 4.184 119.878 115.700 -0.011 0.000 2.646 38 S HA 0.465 4.936 4.470 0.003 0.000 0.276 38 S C -2.460 172.162 174.600 0.037 0.000 1.222 38 S CA -1.130 57.079 58.200 0.015 0.000 1.014 38 S CB 0.875 64.088 63.200 0.022 0.000 0.991 38 S HN 0.598 nan 8.310 nan 0.000 0.533 39 P HA 0.078 nan 4.420 nan 0.000 0.255 39 P C 0.476 177.803 177.300 0.045 0.000 1.173 39 P CA 1.010 64.145 63.100 0.059 0.000 0.780 39 P CB -0.592 31.150 31.700 0.071 0.000 0.758 40 G N 2.380 111.203 108.800 0.039 0.000 2.351 40 G HA2 -0.253 3.709 3.960 0.003 0.000 0.297 40 G HA3 -0.253 3.709 3.960 0.003 0.000 0.297 40 G C -0.206 174.707 174.900 0.020 0.000 1.054 40 G CA -0.060 45.056 45.100 0.027 0.000 1.123 40 G HN 0.576 nan 8.290 nan 0.000 0.512 41 K N -1.033 119.377 120.400 0.017 0.000 2.499 41 K HA 0.779 5.101 4.320 0.003 0.000 0.277 41 K C -0.078 176.522 176.600 0.000 0.000 1.025 41 K CA -0.499 55.794 56.287 0.010 0.000 0.900 41 K CB 1.767 34.276 32.500 0.014 0.000 1.494 41 K HN 0.737 nan 8.250 nan 0.000 0.442 42 A N 1.881 124.699 122.820 -0.003 0.000 2.309 42 A HA 0.535 4.857 4.320 0.003 0.000 0.298 42 A C -2.338 175.247 177.584 0.001 0.000 1.165 42 A CA -1.265 50.763 52.037 -0.014 0.000 0.821 42 A CB -0.336 18.655 19.000 -0.015 0.000 1.102 42 A HN 0.351 nan 8.150 nan 0.000 0.500 43 P HA 0.107 nan 4.420 nan 0.000 0.270 43 P C -0.548 176.813 177.300 0.102 0.000 1.216 43 P CA 0.209 63.341 63.100 0.053 0.000 0.788 43 P CB 0.329 32.037 31.700 0.013 0.000 0.883 44 K N 0.779 121.269 120.400 0.149 0.000 2.565 44 K HA 0.338 4.659 4.320 0.003 0.000 0.249 44 K C -1.216 175.457 176.600 0.122 0.000 0.958 44 K CA -0.805 55.549 56.287 0.111 0.000 0.806 44 K CB 1.271 33.781 32.500 0.017 0.000 1.194 44 K HN 0.127 nan 8.250 nan 0.000 0.434 45 V N 5.399 125.383 119.914 0.117 0.000 2.617 45 V HA -0.043 4.079 4.120 0.003 0.000 0.304 45 V C 1.111 177.150 176.094 -0.092 0.000 1.040 45 V CA 0.089 62.332 62.300 -0.094 0.000 1.149 45 V CB 0.492 32.314 31.823 -0.002 0.000 0.914 45 V HN 0.883 nan 8.190 nan 0.000 0.487 46 M N 4.106 123.623 119.600 -0.138 0.000 2.838 46 M HA 0.307 4.789 4.480 0.003 0.000 0.251 46 M C 0.136 176.414 176.300 -0.036 0.000 1.393 46 M CA 0.902 56.122 55.300 -0.134 0.000 1.196 46 M CB 0.498 32.965 32.600 -0.222 0.000 1.276 46 M HN 0.486 nan 8.290 nan 0.000 0.541 47 V N 0.749 120.685 119.914 0.037 0.000 3.078 47 V HA 0.674 4.796 4.120 0.003 0.000 0.311 47 V C -1.101 175.090 176.094 0.163 0.000 1.138 47 V CA -0.873 61.471 62.300 0.074 0.000 1.007 47 V CB 2.720 34.626 31.823 0.139 0.000 1.045 47 V HN 0.346 nan 8.190 nan 0.000 0.432 48 F N -0.801 119.218 119.950 0.116 0.000 2.686 48 F HA 0.694 5.223 4.527 0.004 0.000 0.311 48 F C -0.314 175.589 175.800 0.171 0.000 1.128 48 F CA -1.261 56.799 58.000 0.100 0.000 0.946 48 F CB 1.082 40.112 39.000 0.050 0.000 1.336 48 F HN 0.475 nan 8.300 nan 0.000 0.457 49 D N 1.498 122.183 120.400 0.474 0.000 2.702 49 D HA -0.137 4.505 4.640 0.003 0.000 0.233 49 D C 1.020 177.443 176.300 0.205 0.000 1.164 49 D CA 1.379 55.593 54.000 0.357 0.000 0.638 49 D CB -0.948 40.157 40.800 0.508 0.000 1.041 49 D HN 1.018 nan 8.370 nan 0.000 0.422 50 V N -2.214 117.797 119.914 0.163 0.000 0.535 50 V HA -0.433 3.689 4.120 0.003 0.000 0.092 50 V C 1.684 177.815 176.094 0.062 0.000 2.149 50 V CA 2.823 65.203 62.300 0.134 0.000 3.532 50 V CB -1.591 30.286 31.823 0.089 0.000 0.823 50 V HN 0.668 nan 8.190 nan 0.000 0.859 51 S N -1.112 114.525 115.700 -0.106 0.000 2.780 51 S HA 0.355 4.827 4.470 0.003 0.000 0.248 51 S C -0.011 174.372 174.600 -0.361 0.000 1.036 51 S CA 0.097 58.169 58.200 -0.213 0.000 1.061 51 S CB 0.085 63.133 63.200 -0.252 0.000 1.037 51 S HN 0.833 nan 8.310 nan 0.000 0.584 52 H N 1.591 120.448 119.070 -0.355 0.000 2.481 52 H HA 0.628 5.186 4.556 0.004 0.000 0.339 52 H C 0.009 174.981 175.328 -0.593 0.000 1.131 52 H CA -0.474 55.228 56.048 -0.578 0.000 1.301 52 H CB 0.842 29.981 29.762 -1.037 0.000 1.476 52 H HN 0.149 nan 8.280 nan 0.000 0.529 53 R N 2.990 123.360 120.500 -0.217 0.000 2.494 53 R HA 0.306 4.648 4.340 0.003 0.000 0.305 53 R C -2.504 173.825 176.300 0.048 0.000 0.959 53 R CA -2.028 54.022 56.100 -0.084 0.000 0.864 53 R CB 1.204 31.495 30.300 -0.014 0.000 1.159 53 R HN 0.487 nan 8.270 nan 0.000 0.446 54 P HA -0.053 nan 4.420 nan 0.000 0.269 54 P C -0.321 177.056 177.300 0.128 0.000 1.217 54 P CA -0.254 62.993 63.100 0.246 0.000 0.783 54 P CB 0.601 32.422 31.700 0.203 0.000 0.898 55 S N 1.160 116.928 115.700 0.115 0.000 2.555 55 S HA 0.321 4.793 4.470 0.003 0.000 0.293 55 S C 1.077 175.711 174.600 0.056 0.000 1.248 55 S CA 0.913 59.157 58.200 0.075 0.000 1.096 55 S CB -1.635 61.602 63.200 0.062 0.000 0.881 55 S HN 0.898 nan 8.310 nan 0.000 0.498 56 G N 4.451 113.280 108.800 0.049 0.000 2.203 56 G HA2 -0.172 3.790 3.960 0.003 0.000 0.231 56 G HA3 -0.172 3.790 3.960 0.003 0.000 0.231 56 G C -0.241 174.681 174.900 0.036 0.000 1.058 56 G CA -0.041 45.083 45.100 0.040 0.000 0.781 56 G HN 0.730 nan 8.290 nan 0.000 0.496 57 I N 0.754 121.348 120.570 0.039 0.000 2.498 57 I HA 0.394 4.566 4.170 0.003 0.000 0.290 57 I C 0.874 177.035 176.117 0.074 0.000 1.032 57 I CA -0.884 60.434 61.300 0.030 0.000 1.073 57 I CB 1.951 39.947 38.000 -0.008 0.000 1.251 57 I HN 0.209 nan 8.210 nan 0.000 0.426 58 S N 4.417 120.192 115.700 0.125 0.000 2.573 58 S HA -0.033 4.439 4.470 0.003 0.000 0.297 58 S C 1.204 175.896 174.600 0.154 0.000 1.280 58 S CA -0.110 58.181 58.200 0.152 0.000 1.061 58 S CB 0.233 63.550 63.200 0.195 0.000 0.812 58 S HN 0.600 nan 8.310 nan 0.000 0.500 59 N N 3.747 122.485 118.700 0.063 0.000 2.585 59 N HA -0.114 4.628 4.740 0.003 0.000 0.188 59 N C 1.383 176.883 175.510 -0.018 0.000 1.102 59 N CA 0.761 53.826 53.050 0.025 0.000 0.920 59 N CB -0.318 38.171 38.487 0.003 0.000 0.963 59 N HN 0.783 nan 8.380 nan 0.000 0.447 60 R N -0.685 119.778 120.500 -0.061 0.000 2.320 60 R HA 0.151 4.493 4.340 0.003 0.000 0.211 60 R C -0.460 175.612 176.300 -0.380 0.000 0.931 60 R CA 0.045 56.015 56.100 -0.216 0.000 1.071 60 R CB -0.404 29.718 30.300 -0.295 0.000 1.025 60 R HN -0.082 nan 8.270 nan 0.000 0.495 61 F N 1.829 121.711 119.950 -0.112 0.000 2.388 61 F HA 0.348 4.877 4.527 0.003 0.000 0.358 61 F C 0.167 175.880 175.800 -0.145 0.000 1.122 61 F CA -0.558 57.362 58.000 -0.134 0.000 1.056 61 F CB 1.767 40.712 39.000 -0.091 0.000 1.155 61 F HN 0.084 nan 8.300 nan 0.000 0.461 62 S N 1.875 117.540 115.700 -0.058 0.000 2.569 62 S HA 0.937 5.409 4.470 0.003 0.000 0.280 62 S C -0.580 173.929 174.600 -0.151 0.000 1.111 62 S CA -0.832 57.312 58.200 -0.093 0.000 0.887 62 S CB 1.862 65.001 63.200 -0.101 0.000 1.095 62 S HN 0.810 nan 8.310 nan 0.000 0.476 63 G N 0.566 109.294 108.800 -0.119 0.000 2.453 63 G HA2 0.712 4.673 3.960 0.003 0.000 0.323 63 G HA3 0.712 4.673 3.960 0.003 0.000 0.323 63 G C -0.996 173.887 174.900 -0.030 0.000 1.198 63 G CA -0.796 44.252 45.100 -0.086 0.000 0.959 63 G HN 0.926 nan 8.290 nan 0.000 0.482 64 S N -0.617 115.102 115.700 0.033 0.000 2.671 64 S HA 0.753 5.225 4.470 0.003 0.000 0.277 64 S C -0.979 173.678 174.600 0.095 0.000 1.165 64 S CA -0.903 57.318 58.200 0.034 0.000 0.822 64 S CB 2.444 65.645 63.200 0.002 0.000 1.150 64 S HN 0.714 nan 8.310 nan 0.000 0.479 65 K N 0.672 121.112 120.400 0.066 0.000 2.550 65 K HA 0.575 4.897 4.320 0.003 0.000 0.252 65 K C -1.890 174.738 176.600 0.047 0.000 0.943 65 K CA -0.230 56.102 56.287 0.076 0.000 0.806 65 K CB 1.885 34.433 32.500 0.080 0.000 1.289 65 K HN 0.585 nan 8.250 nan 0.000 0.435 66 S N 2.608 118.336 115.700 0.046 0.000 2.647 66 S HA 0.640 5.111 4.470 0.003 0.000 0.300 66 S C 0.374 174.991 174.600 0.030 0.000 1.129 66 S CA 0.579 58.797 58.200 0.030 0.000 1.029 66 S CB 1.083 64.296 63.200 0.022 0.000 1.007 66 S HN 1.047 nan 8.310 nan 0.000 0.484 67 G N 5.215 114.027 108.800 0.021 0.000 2.665 67 G HA2 -0.327 3.634 3.960 0.003 0.000 0.326 67 G HA3 -0.327 3.634 3.960 0.003 0.000 0.326 67 G C 0.439 175.353 174.900 0.024 0.000 1.231 67 G CA 0.707 45.817 45.100 0.017 0.000 0.992 67 G HN 0.707 nan 8.290 nan 0.000 0.549 68 N N 1.895 120.611 118.700 0.026 0.000 2.235 68 N HA 0.231 4.973 4.740 0.003 0.000 0.209 68 N C 0.525 176.061 175.510 0.043 0.000 1.122 68 N CA 1.195 54.264 53.050 0.031 0.000 0.845 68 N CB 0.622 39.123 38.487 0.024 0.000 1.004 68 N HN 0.982 nan 8.380 nan 0.000 0.499 69 T N -2.085 112.501 114.554 0.053 0.000 2.824 69 T HA 0.802 5.154 4.350 0.003 0.000 0.282 69 T C -0.184 174.578 174.700 0.104 0.000 0.993 69 T CA -0.840 61.304 62.100 0.074 0.000 0.967 69 T CB 2.506 71.416 68.868 0.070 0.000 0.960 69 T HN 0.035 nan 8.240 nan 0.000 0.441 70 A N 2.680 125.590 122.820 0.150 0.000 2.256 70 A HA 0.886 5.208 4.320 0.003 0.000 0.318 70 A C 0.047 177.850 177.584 0.365 0.000 1.103 70 A CA -0.808 51.376 52.037 0.246 0.000 0.860 70 A CB 1.007 20.171 19.000 0.273 0.000 1.182 70 A HN 0.950 nan 8.150 nan 0.000 0.501 71 S N -0.744 115.176 115.700 0.366 0.000 2.546 71 S HA 0.604 5.076 4.470 0.003 0.000 0.274 71 S C -1.477 173.035 174.600 -0.147 0.000 1.121 71 S CA -0.421 57.884 58.200 0.175 0.000 0.887 71 S CB 1.535 64.755 63.200 0.033 0.000 1.094 71 S HN 0.868 nan 8.310 nan 0.000 0.474 72 L N 2.234 123.062 121.223 -0.657 0.000 2.356 72 L HA 0.742 5.084 4.340 0.003 0.000 0.277 72 L C -0.749 175.802 176.870 -0.532 0.000 0.996 72 L CA 0.279 54.529 54.840 -0.983 0.000 0.822 72 L CB 1.599 42.512 42.059 -1.909 0.000 1.256 72 L HN 0.674 nan 8.230 nan 0.000 0.413 73 T N 6.400 120.726 114.554 -0.379 0.000 2.829 73 T HA 0.646 4.998 4.350 0.003 0.000 0.280 73 T C -0.370 174.128 174.700 -0.336 0.000 0.999 73 T CA -0.121 61.801 62.100 -0.296 0.000 0.983 73 T CB 0.986 69.726 68.868 -0.213 0.000 0.968 73 T HN 0.443 nan 8.240 nan 0.000 0.446 74 I N 3.458 123.802 120.570 -0.376 0.000 2.466 74 I HA 0.272 4.443 4.170 0.003 0.000 0.279 74 I C 0.283 176.173 176.117 -0.377 0.000 1.033 74 I CA -0.734 60.247 61.300 -0.531 0.000 1.123 74 I CB 1.346 38.974 38.000 -0.621 0.000 1.237 74 I HN 0.594 nan 8.210 nan 0.000 0.460 75 S N 3.504 119.004 115.700 -0.333 0.000 2.499 75 S HA 0.637 5.109 4.470 0.003 0.000 0.279 75 S C 0.814 175.297 174.600 -0.195 0.000 1.219 75 S CA -0.133 57.937 58.200 -0.215 0.000 1.062 75 S CB 1.555 64.657 63.200 -0.164 0.000 0.978 75 S HN 1.088 nan 8.310 nan 0.000 0.489 76 G N 2.536 111.268 108.800 -0.114 0.000 2.324 76 G HA2 -0.209 3.753 3.960 0.003 0.000 0.292 76 G HA3 -0.209 3.753 3.960 0.003 0.000 0.292 76 G C -0.112 174.793 174.900 0.009 0.000 1.079 76 G CA -0.385 44.697 45.100 -0.030 0.000 1.026 76 G HN 0.866 nan 8.290 nan 0.000 0.506 77 L N 0.547 121.751 121.223 -0.032 0.000 2.720 77 L HA -0.011 4.331 4.340 0.003 0.000 0.289 77 L C 1.018 178.050 176.870 0.270 0.000 1.232 77 L CA 0.531 55.380 54.840 0.015 0.000 0.915 77 L CB 0.171 42.225 42.059 -0.009 0.000 1.184 77 L HN 0.414 nan 8.230 nan 0.000 0.491 78 H N 2.436 121.496 119.070 -0.017 0.000 2.595 78 H HA 0.168 4.726 4.556 0.003 0.000 0.346 78 H C 0.606 175.967 175.328 0.055 0.000 1.181 78 H CA -0.938 55.125 56.048 0.024 0.000 1.242 78 H CB 1.357 31.145 29.762 0.043 0.000 1.652 78 H HN 0.477 nan 8.280 nan 0.000 0.548 79 I N 1.272 121.945 120.570 0.172 0.000 2.264 79 I HA -0.210 3.961 4.170 0.003 0.000 0.248 79 I C 1.807 178.021 176.117 0.162 0.000 1.111 79 I CA 1.408 62.790 61.300 0.136 0.000 1.382 79 I CB -0.235 37.820 38.000 0.092 0.000 1.060 79 I HN 0.650 nan 8.210 nan 0.000 0.418 80 E N -0.361 119.950 120.200 0.186 0.000 2.463 80 E HA -0.210 4.142 4.350 0.003 0.000 0.201 80 E C 0.935 177.658 176.600 0.205 0.000 1.045 80 E CA 0.928 57.433 56.400 0.175 0.000 0.872 80 E CB -0.608 29.197 29.700 0.175 0.000 0.797 80 E HN 0.559 nan 8.360 nan 0.000 0.538 81 D N 1.303 121.846 120.400 0.239 0.000 2.305 81 D HA 0.005 4.647 4.640 0.003 0.000 0.206 81 D C 0.320 176.820 176.300 0.334 0.000 0.974 81 D CA 0.163 54.360 54.000 0.328 0.000 0.871 81 D CB 0.037 41.008 40.800 0.284 0.000 0.947 81 D HN 0.278 nan 8.370 nan 0.000 0.516 82 E N 0.479 120.818 120.200 0.230 0.000 2.534 82 E HA 0.285 4.637 4.350 0.003 0.000 0.264 82 E C 0.645 177.369 176.600 0.208 0.000 0.981 82 E CA 0.546 57.071 56.400 0.207 0.000 0.948 82 E CB 0.588 30.382 29.700 0.157 0.000 0.934 82 E HN 0.223 nan 8.360 nan 0.000 0.459 83 G N 2.573 111.498 108.800 0.209 0.000 2.356 83 G HA2 0.003 3.965 3.960 0.003 0.000 0.288 83 G HA3 0.003 3.965 3.960 0.003 0.000 0.288 83 G C -1.714 173.265 174.900 0.132 0.000 1.302 83 G CA -0.921 44.247 45.100 0.113 0.000 0.887 83 G HN 0.439 nan 8.290 nan 0.000 0.521 84 D N -0.242 120.163 120.400 0.007 0.000 2.181 84 D HA 0.673 5.315 4.640 0.003 0.000 0.248 84 D C -1.062 175.118 176.300 -0.200 0.000 1.020 84 D CA 0.295 54.267 54.000 -0.046 0.000 0.891 84 D CB 1.401 42.163 40.800 -0.064 0.000 1.187 84 D HN 0.285 nan 8.370 nan 0.000 0.443 85 Y N 0.510 120.639 120.300 -0.285 0.000 2.406 85 Y HA 0.464 5.016 4.550 0.003 0.000 0.340 85 Y C -0.690 175.075 175.900 -0.224 0.000 0.975 85 Y CA -0.890 57.178 58.100 -0.053 0.000 1.056 85 Y CB 1.325 39.866 38.460 0.134 0.000 1.210 85 Y HN 0.167 nan 8.280 nan 0.000 0.448 86 F N 2.261 122.494 119.950 0.471 0.000 2.507 86 F HA 0.555 5.084 4.527 0.003 0.000 0.325 86 F C 0.135 176.123 175.800 0.313 0.000 1.116 86 F CA -1.216 57.004 58.000 0.367 0.000 0.930 86 F CB 1.065 40.232 39.000 0.278 0.000 1.146 86 F HN 0.553 nan 8.300 nan 0.000 0.447 87 c N 0.518 119.131 118.600 0.022 0.000 2.520 87 c HA 0.862 5.434 4.570 0.003 0.000 0.376 87 c C 0.251 174.278 174.090 -0.105 0.000 1.268 87 c CA -0.652 55.320 56.329 -0.595 0.000 2.414 87 c CB 0.987 42.745 42.510 -1.253 0.000 2.521 87 c HN 0.852 nan 8.230 nan 0.000 0.618 88 S N 0.245 115.815 115.700 -0.216 0.000 2.533 88 S HA 0.720 5.192 4.470 0.003 0.000 0.271 88 S C -0.978 173.480 174.600 -0.237 0.000 1.143 88 S CA -0.118 57.914 58.200 -0.280 0.000 0.891 88 S CB 1.757 64.712 63.200 -0.408 0.000 1.105 88 S HN 1.352 nan 8.310 nan 0.000 0.468 89 S N 2.572 118.122 115.700 -0.251 0.000 2.595 89 S HA 0.723 5.195 4.470 0.003 0.000 0.281 89 S C -1.217 173.264 174.600 -0.198 0.000 1.117 89 S CA -0.611 57.493 58.200 -0.159 0.000 0.873 89 S CB 1.190 64.343 63.200 -0.078 0.000 1.108 89 S HN 0.747 nan 8.310 nan 0.000 0.477 90 L N 3.587 124.683 121.223 -0.211 0.000 2.461 90 L HA 0.531 4.872 4.340 0.003 0.000 0.272 90 L C 0.675 177.351 176.870 -0.323 0.000 1.197 90 L CA 0.854 55.480 54.840 -0.358 0.000 0.836 90 L CB 0.937 42.655 42.059 -0.569 0.000 1.105 90 L HN 0.923 nan 8.230 nan 0.000 0.477 91 T N -0.886 113.495 114.554 -0.288 0.000 2.927 91 T HA 0.344 4.695 4.350 0.003 0.000 0.286 91 T C 0.649 175.374 174.700 0.042 0.000 1.040 91 T CA -0.586 61.482 62.100 -0.053 0.000 1.010 91 T CB 0.982 69.836 68.868 -0.024 0.000 1.177 91 T HN 0.540 nan 8.240 nan 0.000 0.546 92 D N 0.056 120.599 120.400 0.239 0.000 2.182 92 D HA -0.034 4.608 4.640 0.003 0.000 0.201 92 D C 1.650 178.021 176.300 0.118 0.000 0.986 92 D CA 1.129 55.276 54.000 0.245 0.000 0.847 92 D CB -0.006 40.883 40.800 0.148 0.000 0.942 92 D HN 0.517 nan 8.370 nan 0.000 0.467 93 R N -0.289 120.240 120.500 0.048 0.000 2.426 93 R HA 0.249 4.591 4.340 0.003 0.000 0.263 93 R C -0.199 176.090 176.300 -0.018 0.000 0.961 93 R CA -0.015 56.096 56.100 0.017 0.000 1.086 93 R CB 0.344 30.649 30.300 0.009 0.000 1.186 93 R HN -0.188 nan 8.270 nan 0.000 0.537 94 S N 1.803 117.474 115.700 -0.049 0.000 3.578 94 S HA -0.117 4.355 4.470 0.003 0.000 0.449 94 S C -0.500 174.037 174.600 -0.106 0.000 0.853 94 S CA 0.601 58.741 58.200 -0.101 0.000 1.348 94 S CB -0.623 62.539 63.200 -0.062 0.000 0.907 94 S HN 0.329 nan 8.310 nan 0.000 0.627 95 R N 0.665 121.074 120.500 -0.152 0.000 2.854 95 R HA 0.812 5.154 4.340 0.003 0.000 0.271 95 R C -0.106 176.058 176.300 -0.227 0.000 0.994 95 R CA -0.842 55.118 56.100 -0.233 0.000 0.945 95 R CB 1.500 31.623 30.300 -0.294 0.000 1.194 95 R HN 0.560 nan 8.270 nan 0.000 0.476 96 I N 0.895 121.273 120.570 -0.319 0.000 2.752 96 I HA 0.477 4.649 4.170 0.003 0.000 0.295 96 I C -1.442 174.464 176.117 -0.352 0.000 1.219 96 I CA -0.787 60.382 61.300 -0.219 0.000 1.030 96 I CB 1.642 39.587 38.000 -0.092 0.000 1.259 96 I HN 0.370 nan 8.210 nan 0.000 0.423 97 F N 4.035 123.957 119.950 -0.047 0.000 2.470 97 F HA 0.687 5.217 4.527 0.005 0.000 0.329 97 F C 1.078 176.896 175.800 0.031 0.000 1.072 97 F CA -0.291 57.696 58.000 -0.022 0.000 0.989 97 F CB 1.677 40.638 39.000 -0.065 0.000 1.193 97 F HN 0.414 nan 8.300 nan 0.000 0.481 98 G N 0.065 109.031 108.800 0.276 0.000 2.572 98 G HA2 0.380 4.342 3.960 0.003 0.000 0.261 98 G HA3 0.380 4.342 3.960 0.003 0.000 0.261 98 G C 0.957 176.048 174.900 0.318 0.000 1.197 98 G CA -0.252 44.977 45.100 0.215 0.000 0.870 98 G HN 0.923 nan 8.290 nan 0.000 0.548 99 G N -0.980 107.952 108.800 0.219 0.000 2.471 99 G HA2 0.434 4.395 3.960 0.003 0.000 0.219 99 G HA3 0.434 4.395 3.960 0.003 0.000 0.219 99 G C 1.015 176.067 174.900 0.254 0.000 1.125 99 G CA 1.033 46.267 45.100 0.223 0.000 0.775 99 G HN 2.010 nan 8.290 nan 0.000 0.548 100 G N -2.436 106.436 108.800 0.120 0.000 2.587 100 G HA2 0.273 4.234 3.960 0.003 0.000 0.686 100 G HA3 0.273 4.234 3.960 0.003 0.000 0.686 100 G C -0.707 174.103 174.900 -0.151 0.000 1.236 100 G CA -0.371 44.552 45.100 -0.295 0.000 0.820 100 G HN 0.699 nan 8.290 nan 0.000 0.645 101 T N 0.891 115.331 114.554 -0.190 0.000 2.937 101 T HA 0.500 4.852 4.350 0.003 0.000 0.297 101 T C -0.009 174.676 174.700 -0.026 0.000 0.991 101 T CA -0.661 61.411 62.100 -0.047 0.000 0.990 101 T CB 1.752 70.634 68.868 0.024 0.000 0.991 101 T HN 0.750 nan 8.240 nan 0.000 0.440 102 K N 3.337 123.725 120.400 -0.019 0.000 2.316 102 K HA 0.450 4.772 4.320 0.003 0.000 0.289 102 K C -0.623 175.986 176.600 0.015 0.000 1.070 102 K CA -0.401 55.892 56.287 0.010 0.000 0.928 102 K CB 0.364 32.851 32.500 -0.022 0.000 1.039 102 K HN 0.332 nan 8.250 nan 0.000 0.480 103 V N 4.847 124.811 119.914 0.082 0.000 2.383 103 V HA 0.173 4.294 4.120 0.003 0.000 0.275 103 V C 0.234 176.353 176.094 0.041 0.000 1.036 103 V CA -0.527 61.791 62.300 0.031 0.000 0.889 103 V CB 1.135 32.965 31.823 0.011 0.000 0.985 103 V HN 0.962 nan 8.190 nan 0.000 0.459 104 T N 2.370 116.916 114.554 -0.012 0.000 2.855 104 T HA 0.636 4.987 4.350 0.003 0.000 0.281 104 T C -0.616 174.106 174.700 0.037 0.000 1.007 104 T CA -0.711 61.390 62.100 0.003 0.000 1.009 104 T CB 1.700 70.507 68.868 -0.103 0.000 0.983 104 T HN 0.218 nan 8.240 nan 0.000 0.455 105 V N 5.228 125.199 119.914 0.096 0.000 2.284 105 V HA 0.258 4.380 4.120 0.003 0.000 0.260 105 V C 0.611 176.808 176.094 0.171 0.000 1.084 105 V CA -0.816 61.548 62.300 0.107 0.000 0.894 105 V CB -0.230 31.659 31.823 0.109 0.000 1.119 105 V HN 0.842 nan 8.190 nan 0.000 0.484 106 L N 3.792 125.124 121.223 0.182 0.000 2.653 106 L HA 0.074 4.416 4.340 0.003 0.000 0.288 106 L C 1.420 178.409 176.870 0.198 0.000 1.243 106 L CA 0.919 55.943 54.840 0.306 0.000 0.906 106 L CB 0.017 42.212 42.059 0.227 0.000 1.154 106 L HN 0.718 nan 8.230 nan 0.000 0.498 107 G N 2.807 111.697 108.800 0.150 0.000 3.342 107 G HA2 0.200 4.162 3.960 0.003 0.000 0.252 107 G HA3 0.200 4.162 3.960 0.003 0.000 0.252 107 G C -0.005 174.826 174.900 -0.115 0.000 1.011 107 G CA -0.028 45.075 45.100 0.006 0.000 0.869 107 G HN 0.664 nan 8.290 nan 0.000 0.514 108 Q N -0.093 119.561 119.800 -0.243 0.000 2.565 108 Q HA 0.598 4.940 4.340 0.003 0.000 0.294 108 Q C -3.198 172.729 176.000 -0.123 0.000 1.005 108 Q CA -1.941 53.715 55.803 -0.246 0.000 0.771 108 Q CB 1.330 29.827 28.738 -0.401 0.000 1.486 108 Q HN -0.118 nan 8.270 nan 0.000 0.422 109 P HA 0.024 nan 4.420 nan 0.000 0.269 109 P C -0.873 176.514 177.300 0.145 0.000 1.215 109 P CA -0.285 62.845 63.100 0.050 0.000 0.780 109 P CB 0.499 32.216 31.700 0.029 0.000 0.898 110 K N 1.181 121.697 120.400 0.193 0.000 2.518 110 K HA 0.339 4.661 4.320 0.003 0.000 0.276 110 K C -0.753 175.997 176.600 0.250 0.000 0.974 110 K CA -0.045 56.404 56.287 0.271 0.000 0.986 110 K CB -0.039 32.572 32.500 0.185 0.000 0.901 110 K HN 0.536 nan 8.250 nan 0.000 0.497 111 A N 2.584 125.606 122.820 0.335 0.000 2.402 111 A HA 0.593 4.914 4.320 0.003 0.000 0.291 111 A C -1.009 176.694 177.584 0.198 0.000 1.051 111 A CA -0.646 51.529 52.037 0.229 0.000 0.716 111 A CB 1.490 20.608 19.000 0.197 0.000 1.223 111 A HN 0.818 nan 8.150 nan 0.000 0.425 112 A N 4.040 126.941 122.820 0.134 0.000 2.388 112 A HA 0.728 5.050 4.320 0.003 0.000 0.257 112 A C -2.336 175.254 177.584 0.010 0.000 1.095 112 A CA -1.330 50.748 52.037 0.068 0.000 0.791 112 A CB -0.252 18.799 19.000 0.084 0.000 1.029 112 A HN 0.577 nan 8.150 nan 0.000 0.489 113 P HA 0.137 nan 4.420 nan 0.000 0.276 113 P C -0.284 177.038 177.300 0.037 0.000 1.230 113 P CA -0.048 63.087 63.100 0.058 0.000 0.776 113 P CB 1.211 32.839 31.700 -0.119 0.000 0.888 114 S N 2.296 118.036 115.700 0.067 0.000 2.489 114 S HA 0.336 4.808 4.470 0.003 0.000 0.277 114 S C -0.351 174.257 174.600 0.013 0.000 1.230 114 S CA -0.500 57.715 58.200 0.026 0.000 1.053 114 S CB -0.157 63.057 63.200 0.025 0.000 0.955 114 S HN 0.200 nan 8.310 nan 0.000 0.488 115 V N 5.335 125.231 119.914 -0.029 0.000 2.448 115 V HA 0.524 4.646 4.120 0.003 0.000 0.295 115 V C 0.032 176.070 176.094 -0.092 0.000 1.025 115 V CA -0.585 61.677 62.300 -0.063 0.000 0.859 115 V CB 1.808 33.574 31.823 -0.095 0.000 0.988 115 V HN 0.937 nan 8.190 nan 0.000 0.431 116 T N 5.880 120.364 114.554 -0.115 0.000 2.848 116 T HA 0.632 4.984 4.350 0.003 0.000 0.285 116 T C -1.123 173.418 174.700 -0.264 0.000 0.995 116 T CA -0.322 61.648 62.100 -0.217 0.000 0.970 116 T CB 1.542 70.262 68.868 -0.246 0.000 0.976 116 T HN 0.429 nan 8.240 nan 0.000 0.441 117 L N 4.289 125.320 121.223 -0.319 0.000 2.343 117 L HA 0.699 5.040 4.340 0.003 0.000 0.278 117 L C -1.667 175.046 176.870 -0.261 0.000 0.996 117 L CA -0.555 54.166 54.840 -0.198 0.000 0.831 117 L CB 0.354 42.365 42.059 -0.079 0.000 1.232 117 L HN 0.499 nan 8.230 nan 0.000 0.413 118 F N 6.059 126.025 119.950 0.026 0.000 2.397 118 F HA 0.695 5.224 4.527 0.003 0.000 0.331 118 F C -1.806 173.975 175.800 -0.032 0.000 1.090 118 F CA -1.751 56.253 58.000 0.007 0.000 1.065 118 F CB 0.739 39.733 39.000 -0.011 0.000 1.184 118 F HN 0.431 nan 8.300 nan 0.000 0.499 119 P HA 0.301 nan 4.420 nan 0.000 0.282 119 P C -2.705 174.430 177.300 -0.274 0.000 1.287 119 P CA -1.738 61.268 63.100 -0.156 0.000 0.792 119 P CB -0.048 31.665 31.700 0.021 0.000 1.163 120 P HA 0.042 nan 4.420 nan 0.000 0.268 120 P C 0.081 177.257 177.300 -0.207 0.000 1.204 120 P CA 0.273 63.105 63.100 -0.448 0.000 0.768 120 P CB -0.010 31.267 31.700 -0.705 0.000 0.842 121 S N 1.279 116.901 115.700 -0.128 0.000 2.596 121 S HA 0.096 4.568 4.470 0.003 0.000 0.260 121 S C 1.235 175.810 174.600 -0.041 0.000 1.336 121 S CA -0.130 58.032 58.200 -0.063 0.000 0.993 121 S CB 0.241 63.402 63.200 -0.066 0.000 0.923 121 S HN 0.334 nan 8.310 nan 0.000 0.567 122 S N 0.938 116.635 115.700 -0.005 0.000 2.387 122 S HA -0.058 4.413 4.470 0.003 0.000 0.226 122 S C 1.700 176.299 174.600 -0.002 0.000 1.026 122 S CA 1.247 59.455 58.200 0.013 0.000 0.972 122 S CB -0.543 62.673 63.200 0.027 0.000 0.814 122 S HN 0.810 nan 8.310 nan 0.000 0.477 123 E N 1.314 121.505 120.200 -0.014 0.000 2.106 123 E HA -0.125 4.226 4.350 0.003 0.000 0.192 123 E C 2.005 178.589 176.600 -0.026 0.000 0.984 123 E CA 0.953 57.342 56.400 -0.018 0.000 0.806 123 E CB -0.072 29.614 29.700 -0.024 0.000 0.750 123 E HN 0.625 nan 8.360 nan 0.000 0.458 124 E N 0.327 120.502 120.200 -0.041 0.000 2.046 124 E HA -0.130 4.222 4.350 0.003 0.000 0.190 124 E C 1.898 178.473 176.600 -0.042 0.000 0.982 124 E CA 0.617 56.986 56.400 -0.052 0.000 0.800 124 E CB -0.029 29.623 29.700 -0.080 0.000 0.756 124 E HN 0.191 nan 8.360 nan 0.000 0.449 125 L N 0.697 121.898 121.223 -0.037 0.000 2.079 125 L HA -0.241 4.100 4.340 0.003 0.000 0.210 125 L C 2.720 179.596 176.870 0.010 0.000 1.081 125 L CA 1.445 56.280 54.840 -0.007 0.000 0.752 125 L CB -0.448 41.628 42.059 0.028 0.000 0.896 125 L HN 0.236 nan 8.230 nan 0.000 0.433 126 Q N -0.138 119.667 119.800 0.008 0.000 2.119 126 Q HA -0.121 4.220 4.340 0.003 0.000 0.201 126 Q C 2.090 178.091 176.000 0.002 0.000 0.972 126 Q CA 1.376 57.185 55.803 0.010 0.000 0.847 126 Q CB -0.241 28.502 28.738 0.008 0.000 0.903 126 Q HN 0.546 nan 8.270 nan 0.000 0.433 127 A N 1.071 123.886 122.820 -0.008 0.000 2.258 127 A HA -0.046 4.275 4.320 0.003 0.000 0.206 127 A C 0.255 177.832 177.584 -0.012 0.000 1.222 127 A CA 0.360 52.390 52.037 -0.012 0.000 0.822 127 A CB -0.475 18.513 19.000 -0.020 0.000 0.804 127 A HN 0.519 nan 8.150 nan 0.000 0.483 128 N N -1.421 117.276 118.700 -0.005 0.000 2.754 128 N HA -0.152 4.589 4.740 0.003 0.000 0.248 128 N C -0.545 174.959 175.510 -0.010 0.000 1.093 128 N CA 1.590 54.640 53.050 -0.000 0.000 0.699 128 N CB -1.111 37.378 38.487 0.002 0.000 1.016 128 N HN 0.738 nan 8.380 nan 0.000 0.552 129 K N -0.881 119.504 120.400 -0.025 0.000 2.495 129 K HA 0.914 5.236 4.320 0.003 0.000 0.268 129 K C -1.235 175.321 176.600 -0.073 0.000 1.008 129 K CA -0.454 55.806 56.287 -0.044 0.000 0.882 129 K CB 2.049 34.518 32.500 -0.052 0.000 1.443 129 K HN 0.108 nan 8.250 nan 0.000 0.447 130 A N 0.551 123.308 122.820 -0.106 0.000 2.589 130 A HA 0.756 5.078 4.320 0.003 0.000 0.296 130 A C -1.488 175.972 177.584 -0.207 0.000 1.062 130 A CA -0.624 51.298 52.037 -0.191 0.000 0.686 130 A CB 1.926 20.801 19.000 -0.208 0.000 1.282 130 A HN 0.487 nan 8.150 nan 0.000 0.404 131 T N 2.158 116.555 114.554 -0.261 0.000 3.295 131 T HA 0.446 4.798 4.350 0.003 0.000 0.331 131 T C -0.914 173.654 174.700 -0.220 0.000 1.142 131 T CA -0.437 61.546 62.100 -0.194 0.000 1.078 131 T CB 0.793 69.617 68.868 -0.073 0.000 1.150 131 T HN 0.567 nan 8.240 nan 0.000 0.465 132 L N 2.674 123.756 121.223 -0.235 0.000 2.292 132 L HA 0.722 5.064 4.340 0.003 0.000 0.284 132 L C -0.424 176.484 176.870 0.062 0.000 1.065 132 L CA -1.056 53.712 54.840 -0.121 0.000 0.806 132 L CB 1.276 43.256 42.059 -0.131 0.000 1.175 132 L HN 0.375 nan 8.230 nan 0.000 0.431 133 V N 2.420 122.419 119.914 0.142 0.000 2.407 133 V HA 0.224 4.346 4.120 0.003 0.000 0.291 133 V C -0.366 175.811 176.094 0.138 0.000 1.018 133 V CA -0.574 61.770 62.300 0.073 0.000 0.842 133 V CB 1.844 33.713 31.823 0.077 0.000 0.996 133 V HN 0.904 nan 8.190 nan 0.000 0.426 134 c N 7.776 126.423 118.600 0.078 0.000 2.271 134 c HA 0.729 5.301 4.570 0.003 0.000 0.323 134 c C -0.349 173.712 174.090 -0.048 0.000 1.245 134 c CA -0.476 55.856 56.329 0.007 0.000 1.548 134 c CB -0.861 41.588 42.510 -0.101 0.000 2.214 134 c HN 0.866 nan 8.230 nan 0.000 0.477 135 L N 7.044 128.255 121.223 -0.021 0.000 2.325 135 L HA 0.710 5.051 4.340 0.003 0.000 0.278 135 L C -0.337 176.546 176.870 0.022 0.000 1.023 135 L CA -0.585 54.264 54.840 0.016 0.000 0.811 135 L CB 1.555 43.662 42.059 0.080 0.000 1.249 135 L HN 0.549 nan 8.230 nan 0.000 0.431 136 I N 1.752 122.371 120.570 0.081 0.000 2.534 136 I HA 0.533 4.704 4.170 0.003 0.000 0.288 136 I C -0.520 175.753 176.117 0.260 0.000 1.077 136 I CA -0.260 61.136 61.300 0.161 0.000 1.051 136 I CB 2.103 40.208 38.000 0.174 0.000 1.234 136 I HN 0.661 nan 8.210 nan 0.000 0.425 137 S N 1.974 117.815 115.700 0.235 0.000 2.625 137 S HA 0.542 5.013 4.470 0.003 0.000 0.271 137 S C -0.583 174.050 174.600 0.055 0.000 1.161 137 S CA -0.735 57.510 58.200 0.075 0.000 0.820 137 S CB 2.141 65.358 63.200 0.028 0.000 1.137 137 S HN 0.713 nan 8.310 nan 0.000 0.470 138 D N -0.305 120.035 120.400 -0.100 0.000 3.012 138 D HA -0.127 4.515 4.640 0.003 0.000 0.222 138 D C -0.340 175.967 176.300 0.012 0.000 1.167 138 D CA 1.644 55.614 54.000 -0.051 0.000 0.854 138 D CB -1.873 38.932 40.800 0.009 0.000 1.107 138 D HN 0.593 nan 8.370 nan 0.000 0.421 139 F N -0.916 119.033 119.950 -0.001 0.000 2.425 139 F HA 0.711 5.240 4.527 0.003 0.000 0.331 139 F C -0.352 175.548 175.800 0.167 0.000 1.085 139 F CA -1.338 56.605 58.000 -0.096 0.000 1.028 139 F CB 1.154 39.870 39.000 -0.473 0.000 1.177 139 F HN -0.108 nan 8.300 nan 0.000 0.487 140 Y N 2.646 123.125 120.300 0.297 0.000 2.470 140 Y HA 0.560 5.112 4.550 0.003 0.000 0.341 140 Y C -2.874 173.317 175.900 0.485 0.000 1.021 140 Y CA -2.678 55.642 58.100 0.367 0.000 1.025 140 Y CB 2.535 41.138 38.460 0.239 0.000 1.266 140 Y HN 0.444 nan 8.280 nan 0.000 0.448 141 P HA 0.186 nan 4.420 nan 0.000 0.273 141 P C -0.196 176.972 177.300 -0.219 0.000 1.250 141 P CA -0.087 62.486 63.100 -0.878 0.000 0.793 141 P CB 0.684 32.024 31.700 -0.599 0.000 1.011 142 G N -0.329 108.102 108.800 -0.616 0.000 3.458 142 G HA2 0.462 4.423 3.960 0.003 0.000 0.256 142 G HA3 0.462 4.423 3.960 0.003 0.000 0.256 142 G C -0.335 174.467 174.900 -0.164 0.000 0.938 142 G CA -0.028 44.684 45.100 -0.647 0.000 1.890 142 G HN 0.626 nan 8.290 nan 0.000 0.639 143 A N 0.461 123.318 122.820 0.062 0.000 2.402 143 A HA 0.733 5.055 4.320 0.003 0.000 0.291 143 A C -0.625 176.926 177.584 -0.055 0.000 1.051 143 A CA -0.540 51.489 52.037 -0.015 0.000 0.716 143 A CB 1.585 20.538 19.000 -0.079 0.000 1.223 143 A HN 1.246 nan 8.150 nan 0.000 0.425 144 V N -0.627 119.209 119.914 -0.130 0.000 3.007 144 V HA 0.887 5.009 4.120 0.003 0.000 0.311 144 V C -0.335 175.688 176.094 -0.117 0.000 1.120 144 V CA -0.576 61.596 62.300 -0.214 0.000 0.980 144 V CB 1.607 33.155 31.823 -0.458 0.000 1.033 144 V HN 0.693 nan 8.190 nan 0.000 0.429 145 T N 2.696 117.185 114.554 -0.107 0.000 2.771 145 T HA 0.630 4.982 4.350 0.003 0.000 0.281 145 T C -0.520 174.126 174.700 -0.090 0.000 0.982 145 T CA -0.244 61.816 62.100 -0.068 0.000 0.978 145 T CB 1.373 70.211 68.868 -0.049 0.000 0.930 145 T HN 0.709 nan 8.240 nan 0.000 0.447 146 V N 3.451 123.326 119.914 -0.064 0.000 2.357 146 V HA 0.718 4.839 4.120 0.003 0.000 0.284 146 V C 0.068 176.119 176.094 -0.072 0.000 1.018 146 V CA -0.776 61.455 62.300 -0.114 0.000 0.841 146 V CB 1.098 32.869 31.823 -0.088 0.000 0.991 146 V HN 1.031 nan 8.190 nan 0.000 0.437 147 A N 5.235 127.974 122.820 -0.134 0.000 2.318 147 A HA 0.802 5.123 4.320 0.003 0.000 0.317 147 A C -1.235 176.291 177.584 -0.098 0.000 1.159 147 A CA -0.520 51.496 52.037 -0.035 0.000 0.799 147 A CB 0.694 19.685 19.000 -0.016 0.000 1.194 147 A HN 0.773 nan 8.150 nan 0.000 0.479 148 W N 1.315 122.632 121.300 0.029 0.000 2.436 148 W HA 0.666 5.328 4.660 0.003 0.000 0.347 148 W C 0.181 176.725 176.519 0.041 0.000 1.136 148 W CA -0.160 57.214 57.345 0.048 0.000 1.286 148 W CB 1.582 31.083 29.460 0.068 0.000 1.253 148 W HN 0.528 nan 8.180 nan 0.000 0.617 149 K N 1.508 122.104 120.400 0.327 0.000 2.553 149 K HA 0.566 4.888 4.320 0.003 0.000 0.250 149 K C -1.101 175.556 176.600 0.095 0.000 0.953 149 K CA -0.845 55.538 56.287 0.159 0.000 0.800 149 K CB 1.926 34.471 32.500 0.075 0.000 1.243 149 K HN 0.437 nan 8.250 nan 0.000 0.435 150 A N 3.419 126.193 122.820 -0.078 0.000 2.310 150 A HA 0.395 4.717 4.320 0.003 0.000 0.300 150 A C -0.000 177.381 177.584 -0.337 0.000 1.269 150 A CA 0.167 51.889 52.037 -0.526 0.000 0.909 150 A CB -0.104 18.415 19.000 -0.802 0.000 1.144 150 A HN 0.919 nan 8.150 nan 0.000 0.540 151 D N 1.561 121.776 120.400 -0.307 0.000 4.438 151 D HA -0.219 4.423 4.640 0.003 0.000 0.158 151 D C 1.297 177.569 176.300 -0.047 0.000 0.686 151 D CA 2.485 56.424 54.000 -0.101 0.000 1.183 151 D CB -1.217 39.587 40.800 0.006 0.000 0.623 151 D HN 0.550 nan 8.370 nan 0.000 0.521 152 S N -1.043 114.646 115.700 -0.019 0.000 2.549 152 S HA 0.236 4.708 4.470 0.003 0.000 0.225 152 S C 0.281 174.885 174.600 0.006 0.000 1.039 152 S CA 0.424 58.621 58.200 -0.004 0.000 0.942 152 S CB 0.745 63.945 63.200 -0.000 0.000 0.881 152 S HN 0.507 nan 8.310 nan 0.000 0.503 153 S N 2.689 118.394 115.700 0.008 0.000 2.525 153 S HA 0.587 5.059 4.470 0.003 0.000 0.278 153 S C -2.973 171.645 174.600 0.029 0.000 1.234 153 S CA -1.545 56.669 58.200 0.022 0.000 1.058 153 S CB 0.812 64.033 63.200 0.034 0.000 0.983 153 S HN -0.068 nan 8.310 nan 0.000 0.495 154 P HA 0.315 nan 4.420 nan 0.000 0.270 154 P C -1.054 176.292 177.300 0.078 0.000 1.227 154 P CA -0.451 62.690 63.100 0.067 0.000 0.788 154 P CB 0.390 32.125 31.700 0.059 0.000 0.926 155 V N 1.798 121.781 119.914 0.114 0.000 2.697 155 V HA 0.225 4.347 4.120 0.003 0.000 0.300 155 V C 0.410 176.570 176.094 0.109 0.000 1.115 155 V CA -0.290 62.072 62.300 0.104 0.000 0.912 155 V CB 1.882 33.781 31.823 0.126 0.000 1.024 155 V HN 0.518 nan 8.190 nan 0.000 0.431 156 K N 2.145 122.586 120.400 0.068 0.000 2.450 156 K HA 0.467 4.789 4.320 0.003 0.000 0.206 156 K C 0.622 177.238 176.600 0.027 0.000 1.148 156 K CA 0.300 56.624 56.287 0.062 0.000 1.014 156 K CB 1.563 34.100 32.500 0.062 0.000 0.966 156 K HN 0.723 nan 8.250 nan 0.000 0.566 157 A N 0.807 123.633 122.820 0.010 0.000 2.309 157 A HA 0.523 4.844 4.320 0.003 0.000 0.290 157 A C 0.884 178.438 177.584 -0.049 0.000 1.206 157 A CA 0.523 52.555 52.037 -0.008 0.000 0.850 157 A CB -0.050 18.953 19.000 0.004 0.000 1.118 157 A HN 0.423 nan 8.150 nan 0.000 0.523 158 G N 1.393 110.160 108.800 -0.055 0.000 2.141 158 G HA2 -0.136 3.825 3.960 0.003 0.000 0.231 158 G HA3 -0.136 3.825 3.960 0.003 0.000 0.231 158 G C 0.045 174.865 174.900 -0.133 0.000 0.984 158 G CA 0.017 45.062 45.100 -0.093 0.000 0.660 158 G HN 1.319 nan 8.290 nan 0.000 0.525 159 V N 1.163 121.020 119.914 -0.096 0.000 2.432 159 V HA 0.665 4.786 4.120 0.003 0.000 0.275 159 V C -0.240 175.881 176.094 0.044 0.000 1.043 159 V CA -0.491 61.765 62.300 -0.074 0.000 0.925 159 V CB 1.661 33.488 31.823 0.007 0.000 0.985 159 V HN 0.278 nan 8.190 nan 0.000 0.466 160 E N 2.665 122.933 120.200 0.113 0.000 2.265 160 E HA 0.474 4.826 4.350 0.003 0.000 0.262 160 E C -0.903 175.847 176.600 0.250 0.000 0.889 160 E CA -0.423 56.069 56.400 0.153 0.000 0.789 160 E CB 2.256 32.019 29.700 0.105 0.000 1.221 160 E HN 0.629 nan 8.360 nan 0.000 0.414 161 T N 1.630 116.305 114.554 0.202 0.000 2.824 161 T HA 0.449 4.801 4.350 0.003 0.000 0.282 161 T C 0.256 175.059 174.700 0.171 0.000 0.993 161 T CA -0.708 61.513 62.100 0.203 0.000 0.967 161 T CB 1.407 70.379 68.868 0.174 0.000 0.960 161 T HN 0.474 nan 8.240 nan 0.000 0.441 162 T N 0.380 115.042 114.554 0.180 0.000 2.816 162 T HA 0.449 4.801 4.350 0.003 0.000 0.282 162 T C 0.267 175.052 174.700 0.141 0.000 0.993 162 T CA -0.672 61.522 62.100 0.157 0.000 0.994 162 T CB 0.514 69.484 68.868 0.169 0.000 1.025 162 T HN 0.396 nan 8.240 nan 0.000 0.529 163 T N 3.485 118.116 114.554 0.129 0.000 2.817 163 T HA 0.403 4.755 4.350 0.003 0.000 0.293 163 T C -2.313 172.482 174.700 0.159 0.000 0.964 163 T CA -0.703 61.474 62.100 0.128 0.000 1.085 163 T CB 0.521 69.454 68.868 0.109 0.000 0.921 163 T HN 0.514 nan 8.240 nan 0.000 0.502 164 P HA 0.111 nan 4.420 nan 0.000 0.264 164 P C -0.653 176.827 177.300 0.300 0.000 1.183 164 P CA -0.076 63.185 63.100 0.267 0.000 0.763 164 P CB 0.331 32.193 31.700 0.269 0.000 0.807 165 S N 1.781 117.642 115.700 0.268 0.000 2.566 165 S HA 0.473 4.944 4.470 0.003 0.000 0.298 165 S C -0.512 174.078 174.600 -0.017 0.000 1.083 165 S CA -1.169 57.137 58.200 0.177 0.000 0.978 165 S CB 1.700 64.949 63.200 0.083 0.000 1.073 165 S HN 0.201 nan 8.310 nan 0.000 0.491 166 K N 1.667 121.938 120.400 -0.214 0.000 2.349 166 K HA 0.154 4.475 4.320 0.003 0.000 0.288 166 K C 0.355 176.790 176.600 -0.275 0.000 1.058 166 K CA -0.075 55.905 56.287 -0.511 0.000 0.953 166 K CB 0.436 32.681 32.500 -0.424 0.000 0.997 166 K HN 0.628 nan 8.250 nan 0.000 0.477 167 Q N 0.269 119.898 119.800 -0.286 0.000 2.526 167 Q HA -0.015 4.327 4.340 0.003 0.000 0.207 167 Q C 1.365 177.277 176.000 -0.146 0.000 1.078 167 Q CA 0.071 55.771 55.803 -0.171 0.000 1.041 167 Q CB 0.465 29.109 28.738 -0.157 0.000 1.228 167 Q HN 0.741 nan 8.270 nan 0.000 0.603 168 S N -0.053 115.589 115.700 -0.098 0.000 2.489 168 S HA -0.107 4.364 4.470 0.003 0.000 0.228 168 S C 0.977 175.528 174.600 -0.082 0.000 0.995 168 S CA 0.956 59.109 58.200 -0.078 0.000 0.934 168 S CB -0.235 62.933 63.200 -0.053 0.000 0.771 168 S HN 0.716 nan 8.310 nan 0.000 0.522 169 N N 1.630 120.274 118.700 -0.092 0.000 2.313 169 N HA 0.065 4.806 4.740 0.003 0.000 0.207 169 N C -0.170 175.275 175.510 -0.109 0.000 1.141 169 N CA 0.071 53.071 53.050 -0.084 0.000 0.830 169 N CB -0.945 37.502 38.487 -0.068 0.000 1.008 169 N HN 0.222 nan 8.380 nan 0.000 0.481 170 N N -0.881 117.731 118.700 -0.146 0.000 2.815 170 N HA -0.196 4.546 4.740 0.003 0.000 0.247 170 N C -0.652 174.742 175.510 -0.195 0.000 1.030 170 N CA 1.026 53.970 53.050 -0.177 0.000 0.881 170 N CB -1.088 37.323 38.487 -0.127 0.000 1.134 170 N HN 0.597 nan 8.380 nan 0.000 0.582 171 K N -0.817 119.474 120.400 -0.182 0.000 2.240 171 K HA 0.501 4.823 4.320 0.003 0.000 0.237 171 K C -0.276 176.101 176.600 -0.371 0.000 1.027 171 K CA -0.416 55.796 56.287 -0.126 0.000 0.937 171 K CB 0.631 33.094 32.500 -0.061 0.000 1.171 171 K HN -0.047 nan 8.250 nan 0.000 0.479 172 Y N -0.583 119.466 120.300 -0.419 0.000 2.549 172 Y HA 0.577 5.129 4.550 0.003 0.000 0.339 172 Y C -0.342 174.984 175.900 -0.957 0.000 1.053 172 Y CA -0.762 56.964 58.100 -0.624 0.000 1.105 172 Y CB 2.246 40.306 38.460 -0.666 0.000 1.258 172 Y HN 0.578 nan 8.280 nan 0.000 0.478 173 A N 1.048 123.666 122.820 -0.336 0.000 2.449 173 A HA 0.952 5.274 4.320 0.003 0.000 0.302 173 A C -1.495 176.177 177.584 0.146 0.000 1.048 173 A CA -0.275 51.692 52.037 -0.117 0.000 0.708 173 A CB 1.220 20.195 19.000 -0.042 0.000 1.274 173 A HN 0.924 nan 8.150 nan 0.000 0.410 174 A N 0.588 123.588 122.820 0.299 0.000 2.569 174 A HA 0.969 5.290 4.320 0.003 0.000 0.290 174 A C -0.218 177.462 177.584 0.159 0.000 1.136 174 A CA 0.075 52.261 52.037 0.248 0.000 0.710 174 A CB 1.391 20.574 19.000 0.304 0.000 1.303 174 A HN 2.299 nan 8.150 nan 0.000 0.413 175 S N -0.479 115.292 115.700 0.117 0.000 2.569 175 S HA 0.845 5.317 4.470 0.003 0.000 0.280 175 S C -0.695 173.919 174.600 0.023 0.000 1.111 175 S CA -0.368 57.844 58.200 0.020 0.000 0.887 175 S CB 1.698 64.886 63.200 -0.020 0.000 1.095 175 S HN 1.692 nan 8.310 nan 0.000 0.476 176 S N 0.863 116.519 115.700 -0.073 0.000 2.619 176 S HA 0.652 5.124 4.470 0.003 0.000 0.280 176 S C -2.058 172.605 174.600 0.105 0.000 1.150 176 S CA -0.567 57.717 58.200 0.140 0.000 0.978 176 S CB 0.475 63.829 63.200 0.256 0.000 1.041 176 S HN 0.631 nan 8.310 nan 0.000 0.485 177 Y N 3.185 123.624 120.300 0.232 0.000 2.352 177 Y HA 0.647 5.198 4.550 0.003 0.000 0.339 177 Y C -0.250 175.504 175.900 -0.242 0.000 0.992 177 Y CA -0.992 57.138 58.100 0.050 0.000 1.100 177 Y CB 1.584 40.040 38.460 -0.007 0.000 1.192 177 Y HN 0.532 nan 8.280 nan 0.000 0.458 178 L N 3.078 124.022 121.223 -0.464 0.000 2.294 178 L HA 0.551 4.893 4.340 0.003 0.000 0.283 178 L C -0.639 175.994 176.870 -0.395 0.000 1.015 178 L CA -0.306 54.081 54.840 -0.756 0.000 0.831 178 L CB 0.988 42.116 42.059 -1.551 0.000 1.217 178 L HN 0.508 nan 8.230 nan 0.000 0.420 179 S N 6.184 121.734 115.700 -0.250 0.000 2.465 179 S HA 0.655 5.127 4.470 0.003 0.000 0.279 179 S C -0.110 174.394 174.600 -0.160 0.000 1.201 179 S CA -0.433 57.665 58.200 -0.170 0.000 1.053 179 S CB 0.398 63.528 63.200 -0.116 0.000 0.953 179 S HN 0.552 nan 8.310 nan 0.000 0.488 180 L N 1.991 123.123 121.223 -0.152 0.000 2.256 180 L HA 0.644 4.986 4.340 0.003 0.000 0.261 180 L C 0.613 177.458 176.870 -0.042 0.000 1.022 180 L CA -1.038 53.748 54.840 -0.090 0.000 0.828 180 L CB 1.876 43.871 42.059 -0.106 0.000 1.374 180 L HN 0.586 nan 8.230 nan 0.000 0.436 181 T N -3.697 110.868 114.554 0.018 0.000 2.902 181 T HA 0.343 4.695 4.350 0.003 0.000 0.283 181 T C -2.166 172.585 174.700 0.084 0.000 1.009 181 T CA -1.929 60.193 62.100 0.036 0.000 1.051 181 T CB 1.721 70.618 68.868 0.048 0.000 0.999 181 T HN 0.261 nan 8.240 nan 0.000 0.474 182 P HA -0.089 nan 4.420 nan 0.000 0.218 182 P C 0.979 178.391 177.300 0.187 0.000 1.146 182 P CA 1.043 64.226 63.100 0.138 0.000 0.813 182 P CB 0.112 31.867 31.700 0.092 0.000 0.778 183 E N -1.089 119.193 120.200 0.136 0.000 2.216 183 E HA -0.096 4.256 4.350 0.003 0.000 0.192 183 E C 2.124 178.821 176.600 0.162 0.000 0.988 183 E CA 0.819 57.293 56.400 0.123 0.000 0.834 183 E CB -0.515 29.235 29.700 0.082 0.000 0.772 183 E HN 0.379 nan 8.360 nan 0.000 0.479 184 Q N -0.416 119.506 119.800 0.203 0.000 2.049 184 Q HA -0.121 4.220 4.340 0.003 0.000 0.198 184 Q C 1.912 178.175 176.000 0.438 0.000 0.971 184 Q CA 1.057 57.036 55.803 0.293 0.000 0.833 184 Q CB -0.366 28.521 28.738 0.249 0.000 0.896 184 Q HN 0.470 nan 8.270 nan 0.000 0.434 185 W N 2.253 123.644 121.300 0.151 0.000 2.317 185 W HA -0.264 4.398 4.660 0.003 0.000 0.318 185 W C 1.391 178.055 176.519 0.240 0.000 1.227 185 W CA 1.446 58.870 57.345 0.131 0.000 1.269 185 W CB -0.042 29.400 29.460 -0.029 0.000 1.155 185 W HN 0.053 nan 8.180 nan 0.000 0.484 186 K N 0.387 120.818 120.400 0.052 0.000 2.209 186 K HA -0.162 4.160 4.320 0.003 0.000 0.204 186 K C 2.319 178.881 176.600 -0.063 0.000 1.048 186 K CA 1.796 58.017 56.287 -0.110 0.000 0.940 186 K CB -0.313 32.198 32.500 0.017 0.000 0.729 186 K HN 0.191 nan 8.250 nan 0.000 0.451 187 S N -0.099 115.626 115.700 0.041 0.000 2.387 187 S HA -0.093 4.379 4.470 0.003 0.000 0.226 187 S C 0.729 175.250 174.600 -0.132 0.000 1.026 187 S CA 0.407 58.587 58.200 -0.033 0.000 0.972 187 S CB -0.283 62.907 63.200 -0.016 0.000 0.814 187 S HN 0.245 nan 8.310 nan 0.000 0.477 188 H N 0.599 119.642 119.070 -0.045 0.000 2.495 188 H HA 0.488 5.046 4.556 0.003 0.000 0.350 188 H C 1.247 176.468 175.328 -0.179 0.000 1.202 188 H CA -0.182 55.784 56.048 -0.136 0.000 1.322 188 H CB 1.077 30.661 29.762 -0.298 0.000 1.544 188 H HN 0.136 nan 8.280 nan 0.000 0.565 189 K N 0.396 120.765 120.400 -0.052 0.000 2.076 189 K HA 0.003 4.325 4.320 0.003 0.000 0.204 189 K C -0.023 176.530 176.600 -0.077 0.000 1.051 189 K CA 1.079 57.320 56.287 -0.077 0.000 0.949 189 K CB 0.313 32.778 32.500 -0.058 0.000 0.726 189 K HN 0.637 nan 8.250 nan 0.000 0.443 190 S N -2.220 113.428 115.700 -0.087 0.000 2.790 190 S HA 0.428 4.900 4.470 0.003 0.000 0.292 190 S C -1.484 173.069 174.600 -0.078 0.000 1.197 190 S CA -0.970 57.227 58.200 -0.006 0.000 0.851 190 S CB 1.016 64.227 63.200 0.019 0.000 1.217 190 S HN 0.115 nan 8.310 nan 0.000 0.526 191 Y N 0.277 120.666 120.300 0.148 0.000 2.274 191 Y HA 0.502 5.053 4.550 0.003 0.000 0.323 191 Y C -0.336 175.691 175.900 0.212 0.000 1.171 191 Y CA -0.474 57.759 58.100 0.222 0.000 1.163 191 Y CB 2.041 40.730 38.460 0.381 0.000 1.183 191 Y HN 0.791 nan 8.280 nan 0.000 0.424 192 S N 1.713 117.560 115.700 0.245 0.000 2.617 192 S HA 0.553 5.024 4.470 0.003 0.000 0.283 192 S C -0.800 173.814 174.600 0.023 0.000 1.189 192 S CA -0.633 57.636 58.200 0.114 0.000 1.036 192 S CB 1.561 64.781 63.200 0.034 0.000 1.014 192 S HN 0.694 nan 8.310 nan 0.000 0.522 193 c N 3.327 121.802 118.600 -0.209 0.000 2.344 193 c HA 0.525 5.097 4.570 0.003 0.000 0.326 193 c C -0.883 172.960 174.090 -0.411 0.000 1.201 193 c CA -0.458 55.498 56.329 -0.622 0.000 1.410 193 c CB -0.493 41.441 42.510 -0.960 0.000 2.070 193 c HN 0.890 nan 8.230 nan 0.000 0.445 194 Q N 4.480 124.060 119.800 -0.365 0.000 2.348 194 Q HA 0.523 4.865 4.340 0.003 0.000 0.265 194 Q C -0.295 175.569 176.000 -0.227 0.000 0.998 194 Q CA -0.463 55.204 55.803 -0.227 0.000 0.831 194 Q CB 2.040 30.694 28.738 -0.140 0.000 1.251 194 Q HN 0.798 nan 8.270 nan 0.000 0.456 195 V N 0.218 120.011 119.914 -0.201 0.000 2.370 195 V HA 0.586 4.708 4.120 0.003 0.000 0.279 195 V C -0.234 175.778 176.094 -0.137 0.000 1.029 195 V CA -0.411 61.776 62.300 -0.190 0.000 0.870 195 V CB 1.444 33.136 31.823 -0.219 0.000 0.984 195 V HN 0.592 nan 8.190 nan 0.000 0.451 196 T N 5.876 120.359 114.554 -0.119 0.000 2.758 196 T HA 0.458 4.810 4.350 0.003 0.000 0.285 196 T C -0.589 174.074 174.700 -0.061 0.000 0.981 196 T CA -0.066 61.987 62.100 -0.078 0.000 0.965 196 T CB 0.213 69.039 68.868 -0.070 0.000 0.927 196 T HN 0.976 nan 8.240 nan 0.000 0.448 197 H N 3.119 122.095 119.070 -0.157 0.000 2.924 197 H HA 0.152 4.710 4.556 0.003 0.000 0.333 197 H C -0.399 174.870 175.328 -0.098 0.000 0.979 197 H CA -0.417 55.529 56.048 -0.170 0.000 1.326 197 H CB 0.846 30.471 29.762 -0.227 0.000 1.600 197 H HN 0.637 nan 8.280 nan 0.000 0.520 198 E N 3.757 123.641 120.200 -0.527 0.000 2.328 198 E HA -0.257 4.095 4.350 0.003 0.000 0.233 198 E C 1.020 177.500 176.600 -0.199 0.000 1.219 198 E CA 1.345 57.502 56.400 -0.404 0.000 0.717 198 E CB -1.557 27.811 29.700 -0.553 0.000 1.210 198 E HN 1.158 nan 8.360 nan 0.000 0.381 199 G N -1.402 107.318 108.800 -0.134 0.000 2.659 199 G HA2 -0.319 3.642 3.960 0.003 0.000 0.212 199 G HA3 -0.319 3.642 3.960 0.003 0.000 0.212 199 G C 0.416 175.285 174.900 -0.052 0.000 1.226 199 G CA 0.153 45.206 45.100 -0.078 0.000 0.739 199 G HN 0.460 nan 8.290 nan 0.000 0.528 200 S N 0.891 116.569 115.700 -0.038 0.000 2.603 200 S HA 0.606 5.078 4.470 0.003 0.000 0.268 200 S C -0.124 174.466 174.600 -0.017 0.000 1.317 200 S CA 0.566 58.757 58.200 -0.014 0.000 1.012 200 S CB 1.704 64.911 63.200 0.011 0.000 0.926 200 S HN 0.653 nan 8.310 nan 0.000 0.539 201 T N 2.066 116.606 114.554 -0.023 0.000 2.906 201 T HA 0.364 4.716 4.350 0.003 0.000 0.302 201 T C -0.432 174.242 174.700 -0.043 0.000 1.002 201 T CA -0.462 61.614 62.100 -0.040 0.000 0.988 201 T CB 0.812 69.652 68.868 -0.046 0.000 0.972 201 T HN 0.342 nan 8.240 nan 0.000 0.447 202 V N 3.723 123.604 119.914 -0.054 0.000 2.546 202 V HA 0.466 4.588 4.120 0.003 0.000 0.284 202 V C 0.383 176.426 176.094 -0.084 0.000 1.050 202 V CA -0.429 61.835 62.300 -0.060 0.000 0.981 202 V CB 1.393 33.180 31.823 -0.061 0.000 0.990 202 V HN 0.832 nan 8.190 nan 0.000 0.474 203 E N 4.042 124.197 120.200 -0.075 0.000 2.293 203 E HA 0.557 4.908 4.350 0.003 0.000 0.270 203 E C -1.420 175.134 176.600 -0.077 0.000 0.879 203 E CA -0.912 55.436 56.400 -0.088 0.000 0.756 203 E CB 1.812 31.472 29.700 -0.067 0.000 1.208 203 E HN 0.448 nan 8.360 nan 0.000 0.428 204 K N 1.576 121.921 120.400 -0.092 0.000 2.443 204 K HA 0.580 4.901 4.320 0.003 0.000 0.251 204 K C -1.223 175.358 176.600 -0.032 0.000 0.972 204 K CA -0.777 55.470 56.287 -0.068 0.000 0.833 204 K CB 2.185 34.628 32.500 -0.095 0.000 1.317 204 K HN 0.617 nan 8.250 nan 0.000 0.441 205 T N 0.100 114.661 114.554 0.011 0.000 2.933 205 T HA 0.548 4.899 4.350 0.003 0.000 0.305 205 T C -0.697 174.074 174.700 0.119 0.000 1.092 205 T CA -0.808 61.338 62.100 0.076 0.000 1.008 205 T CB 1.694 70.597 68.868 0.059 0.000 1.102 205 T HN 0.386 nan 8.240 nan 0.000 0.469 206 V N -0.862 119.188 119.914 0.226 0.000 3.040 206 V HA 1.083 5.204 4.120 0.003 0.000 0.312 206 V C -0.750 175.558 176.094 0.357 0.000 1.115 206 V CA -1.276 61.202 62.300 0.296 0.000 0.998 206 V CB 1.506 33.548 31.823 0.366 0.000 1.042 206 V HN 1.252 nan 8.190 nan 0.000 0.433 207 A N 2.692 125.692 122.820 0.300 0.000 2.475 207 A HA 0.947 5.269 4.320 0.003 0.000 0.301 207 A C -2.186 175.393 177.584 -0.007 0.000 1.059 207 A CA -1.634 50.445 52.037 0.069 0.000 0.710 207 A CB 1.579 20.597 19.000 0.031 0.000 1.288 207 A HN 0.651 nan 8.150 nan 0.000 0.408 208 P HA -0.099 nan 4.420 nan 0.000 0.213 208 P C 0.976 178.298 177.300 0.037 0.000 1.170 208 P CA 2.170 64.968 63.100 -0.504 0.000 0.902 208 P CB -0.178 31.075 31.700 -0.745 0.000 0.789 209 T N 0.000 114.550 114.554 -0.007 0.000 3.816 209 T HA 0.000 4.352 4.350 0.003 0.000 0.228 209 T CA 0.000 62.131 62.100 0.052 0.000 1.349 209 T CB 0.000 68.878 68.868 0.016 0.000 0.612 209 T HN 0.000 nan 8.240 nan 0.000 0.658