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 3piq_1_L DATA FIRST_RESID 2 DATA SEQUENCE YVLTQPPSXV SVAPGKTARI TcGGNNIANK NVHWYQQKPG QAPVLVIYYD DATA SEQUENCE DDRPSGIPDR FSGSNSGNTA TLTISRVEAG DEADYYcQVW DSNHVVFGGG DATA SEQUENCE TQLTLGQPKA APSVTLFPPS SEELQANKAT LVcLISDFYP GAVTVAWKAD DATA SEQUENCE SSPVKAGVET TTPSKQSNNK YAASSYLSLT PEQWKSHRSY ScQVTHEGST DATA SEQUENCE VEKTVAP 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 2 Y HA 0.000 nan 4.550 nan 0.000 0.201 2 Y C 0.000 175.899 175.900 -0.001 0.000 1.272 2 Y CA 0.000 58.090 58.100 -0.017 0.000 1.940 2 Y CB 0.000 38.432 38.460 -0.046 0.000 1.050 3 V N 6.461 126.132 119.914 -0.405 0.000 2.459 3 V HA 0.556 4.676 4.120 -0.001 0.000 0.295 3 V C -0.591 175.367 176.094 -0.227 0.000 1.029 3 V CA -0.763 61.404 62.300 -0.221 0.000 0.874 3 V CB 1.715 33.430 31.823 -0.180 0.000 0.985 3 V HN 0.615 nan 8.190 nan 0.000 0.438 4 L N 4.089 125.282 121.223 -0.051 0.000 2.318 4 L HA 0.481 4.821 4.340 -0.001 0.000 0.277 4 L C -0.124 176.760 176.870 0.024 0.000 1.008 4 L CA -0.196 54.641 54.840 -0.004 0.000 0.846 4 L CB 1.809 43.901 42.059 0.054 0.000 1.220 4 L HN 0.622 nan 8.230 nan 0.000 0.423 5 T N 2.607 117.169 114.554 0.012 0.000 2.733 5 T HA 0.397 4.746 4.350 -0.001 0.000 0.294 5 T C -0.149 174.590 174.700 0.065 0.000 0.956 5 T CA -0.467 61.653 62.100 0.034 0.000 0.987 5 T CB 1.249 70.125 68.868 0.013 0.000 0.920 5 T HN 0.472 nan 8.240 nan 0.000 0.470 6 Q N 2.875 122.727 119.800 0.085 0.000 2.351 6 Q HA 0.472 4.811 4.340 -0.001 0.000 0.273 6 Q C -2.405 173.646 176.000 0.085 0.000 1.077 6 Q CA -2.374 53.494 55.803 0.108 0.000 0.843 6 Q CB 1.737 30.558 28.738 0.139 0.000 1.367 6 Q HN 0.402 nan 8.270 nan 0.000 0.449 7 P HA 0.168 nan 4.420 nan 0.000 0.284 7 P C -2.399 174.935 177.300 0.057 0.000 1.253 7 P CA -1.449 61.688 63.100 0.061 0.000 0.800 7 P CB 1.000 32.733 31.700 0.056 0.000 0.961 8 P HA -0.132 nan 4.420 nan 0.000 0.213 8 P C 0.706 178.027 177.300 0.035 0.000 1.176 8 P CA 1.665 64.788 63.100 0.038 0.000 0.919 8 P CB 0.160 31.878 31.700 0.030 0.000 0.791 12 S N 1.181 116.883 115.700 0.002 0.000 2.521 12 S HA 0.982 5.451 4.470 -0.001 0.000 0.295 12 S C -0.368 174.235 174.600 0.005 0.000 1.098 12 S CA -0.251 57.955 58.200 0.010 0.000 0.999 12 S CB 1.673 64.880 63.200 0.012 0.000 1.034 12 S HN 2.093 nan 8.310 nan 0.000 0.483 13 V N -0.865 119.056 119.914 0.011 0.000 3.159 13 V HA 1.040 5.159 4.120 -0.001 0.000 0.308 13 V C -0.381 175.721 176.094 0.014 0.000 1.190 13 V CA -1.359 60.941 62.300 0.001 0.000 1.037 13 V CB 1.279 33.089 31.823 -0.022 0.000 1.060 13 V HN 1.014 nan 8.190 nan 0.000 0.437 14 A N 1.793 124.616 122.820 0.005 0.000 2.295 14 A HA 0.900 5.219 4.320 -0.001 0.000 0.318 14 A C -2.532 175.052 177.584 0.001 0.000 1.134 14 A CA -2.038 50.005 52.037 0.010 0.000 0.827 14 A CB 0.564 19.567 19.000 0.005 0.000 1.136 14 A HN 0.817 nan 8.150 nan 0.000 0.493 15 P HA 0.194 nan 4.420 nan 0.000 0.258 15 P C 0.815 178.109 177.300 -0.010 0.000 1.214 15 P CA 1.641 64.741 63.100 0.001 0.000 0.872 15 P CB 0.274 31.980 31.700 0.008 0.000 0.890 16 G N 3.855 112.642 108.800 -0.021 0.000 3.736 16 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.196 16 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.196 16 G C -0.104 174.774 174.900 -0.038 0.000 1.811 16 G CA -0.576 44.508 45.100 -0.027 0.000 1.175 16 G HN 0.452 nan 8.290 nan 0.000 0.429 17 K N 2.038 122.417 120.400 -0.034 0.000 2.397 17 K HA 0.429 4.749 4.320 -0.001 0.000 0.265 17 K C 0.886 177.450 176.600 -0.061 0.000 0.982 17 K CA 0.817 57.079 56.287 -0.041 0.000 0.931 17 K CB 0.475 32.955 32.500 -0.032 0.000 0.943 17 K HN 0.569 nan 8.250 nan 0.000 0.501 18 T N -1.914 112.597 114.554 -0.072 0.000 2.881 18 T HA 0.615 4.965 4.350 -0.001 0.000 0.278 18 T C -0.297 174.341 174.700 -0.103 0.000 0.982 18 T CA -1.060 60.979 62.100 -0.101 0.000 0.989 18 T CB 1.528 70.332 68.868 -0.106 0.000 1.058 18 T HN 0.572 nan 8.240 nan 0.000 0.529 19 A N 1.635 124.371 122.820 -0.139 0.000 2.393 19 A HA 0.775 5.095 4.320 -0.001 0.000 0.306 19 A C -0.343 177.141 177.584 -0.166 0.000 1.050 19 A CA -1.116 50.839 52.037 -0.136 0.000 0.724 19 A CB 1.242 20.157 19.000 -0.142 0.000 1.248 19 A HN 0.722 nan 8.150 nan 0.000 0.424 20 R N 0.913 121.334 120.500 -0.131 0.000 2.668 20 R HA 0.747 5.087 4.340 -0.001 0.000 0.279 20 R C -1.123 175.100 176.300 -0.128 0.000 0.976 20 R CA -0.614 55.404 56.100 -0.136 0.000 0.978 20 R CB 1.140 31.389 30.300 -0.086 0.000 1.133 20 R HN 0.676 nan 8.270 nan 0.000 0.484 21 I N 0.424 120.903 120.570 -0.151 0.000 2.534 21 I HA 0.128 4.297 4.170 -0.001 0.000 0.286 21 I C -0.029 176.121 176.117 0.054 0.000 1.094 21 I CA -0.632 60.626 61.300 -0.069 0.000 1.055 21 I CB 2.389 40.312 38.000 -0.128 0.000 1.225 21 I HN 0.370 nan 8.210 nan 0.000 0.435 22 T N 4.638 119.271 114.554 0.131 0.000 2.856 22 T HA 0.403 4.752 4.350 -0.001 0.000 0.292 22 T C -0.822 174.047 174.700 0.282 0.000 0.980 22 T CA -0.154 62.055 62.100 0.182 0.000 1.091 22 T CB 0.791 69.721 68.868 0.104 0.000 0.936 22 T HN 0.749 nan 8.240 nan 0.000 0.503 23 c N 4.703 123.484 118.600 0.302 0.000 2.781 23 c HA 0.819 5.388 4.570 -0.001 0.000 0.348 23 c C 0.093 174.262 174.090 0.132 0.000 1.051 23 c CA -0.174 56.277 56.329 0.204 0.000 1.347 23 c CB -0.617 41.971 42.510 0.130 0.000 1.846 23 c HN 1.077 nan 8.230 nan 0.000 0.473 24 G N 2.866 111.715 108.800 0.082 0.000 2.542 24 G HA2 0.855 4.815 3.960 -0.001 0.000 0.311 24 G HA3 0.855 4.815 3.960 -0.001 0.000 0.311 24 G C -0.494 174.412 174.900 0.009 0.000 1.298 24 G CA -0.046 45.089 45.100 0.059 0.000 0.973 24 G HN 1.415 nan 8.290 nan 0.000 0.487 25 G N 0.134 108.944 108.800 0.017 0.000 2.698 25 G HA2 0.439 4.399 3.960 -0.001 0.000 0.293 25 G HA3 0.439 4.399 3.960 -0.001 0.000 0.293 25 G C -0.724 174.194 174.900 0.031 0.000 1.437 25 G CA -1.012 44.045 45.100 -0.072 0.000 0.852 25 G HN 0.606 nan 8.290 nan 0.000 0.499 26 N N 1.737 120.429 118.700 -0.014 0.000 2.294 26 N HA -0.084 4.655 4.740 -0.001 0.000 0.263 26 N C 0.087 175.687 175.510 0.149 0.000 1.281 26 N CA 0.497 53.586 53.050 0.064 0.000 0.846 26 N CB 0.193 38.708 38.487 0.045 0.000 1.061 26 N HN 0.558 nan 8.380 nan 0.000 0.478 27 N N 1.430 120.187 118.700 0.095 0.000 2.698 27 N HA -0.240 4.500 4.740 -0.001 0.000 0.258 27 N C 0.856 176.427 175.510 0.102 0.000 0.978 27 N CA 0.305 53.404 53.050 0.082 0.000 0.777 27 N CB -0.867 37.658 38.487 0.063 0.000 0.907 27 N HN 0.652 nan 8.380 nan 0.000 0.543 28 I N -0.608 120.035 120.570 0.122 0.000 2.830 28 I HA -0.177 3.992 4.170 -0.001 0.000 0.263 28 I C 1.962 178.114 176.117 0.057 0.000 1.230 28 I CA 1.118 62.493 61.300 0.125 0.000 1.480 28 I CB 0.030 38.114 38.000 0.141 0.000 1.095 28 I HN 0.388 nan 8.210 nan 0.000 0.455 29 A N 1.017 123.866 122.820 0.050 0.000 2.024 29 A HA -0.232 4.088 4.320 -0.001 0.000 0.220 29 A C 1.781 179.375 177.584 0.017 0.000 1.164 29 A CA 1.826 53.883 52.037 0.033 0.000 0.643 29 A CB -0.694 18.324 19.000 0.031 0.000 0.806 29 A HN 0.545 nan 8.150 nan 0.000 0.451 30 N N 0.342 119.048 118.700 0.010 0.000 2.453 30 N HA -0.041 4.698 4.740 -0.001 0.000 0.183 30 N C 0.021 175.520 175.510 -0.017 0.000 1.041 30 N CA 0.846 53.892 53.050 -0.007 0.000 0.900 30 N CB 0.016 38.492 38.487 -0.019 0.000 0.961 30 N HN 0.478 nan 8.380 nan 0.000 0.443 31 K N 1.389 121.774 120.400 -0.025 0.000 2.164 31 K HA 0.263 4.583 4.320 -0.001 0.000 0.258 31 K C -0.407 176.182 176.600 -0.018 0.000 0.951 31 K CA -0.520 55.745 56.287 -0.037 0.000 0.844 31 K CB 1.435 33.875 32.500 -0.100 0.000 1.099 31 K HN -0.017 nan 8.250 nan 0.000 0.435 32 N N 2.095 120.798 118.700 0.005 0.000 2.402 32 N HA 0.094 4.834 4.740 -0.001 0.000 0.252 32 N C -0.203 175.084 175.510 -0.371 0.000 1.118 32 N CA -0.134 52.889 53.050 -0.045 0.000 0.945 32 N CB 0.983 39.589 38.487 0.198 0.000 1.147 32 N HN 0.177 nan 8.380 nan 0.000 0.495 33 V N 2.887 122.593 119.914 -0.347 0.000 2.686 33 V HA 0.221 4.340 4.120 -0.001 0.000 0.295 33 V C -0.163 175.533 176.094 -0.663 0.000 1.057 33 V CA -0.274 61.768 62.300 -0.431 0.000 1.012 33 V CB 0.714 32.432 31.823 -0.175 0.000 1.006 33 V HN 0.662 nan 8.190 nan 0.000 0.477 34 H N 1.114 120.056 119.070 -0.213 0.000 2.806 34 H HA 0.517 5.072 4.556 -0.001 0.000 0.367 34 H C -1.634 173.416 175.328 -0.463 0.000 1.136 34 H CA -0.463 55.452 56.048 -0.221 0.000 1.178 34 H CB 1.275 30.898 29.762 -0.231 0.000 1.718 34 H HN 0.621 nan 8.280 nan 0.000 0.540 35 W N 2.183 123.389 121.300 -0.157 0.000 2.632 35 W HA 0.504 5.163 4.660 -0.001 0.000 0.328 35 W C -1.134 175.244 176.519 -0.236 0.000 1.044 35 W CA -0.625 56.675 57.345 -0.074 0.000 1.225 35 W CB 0.955 30.465 29.460 0.084 0.000 1.396 35 W HN 0.470 nan 8.180 nan 0.000 0.499 36 Y N 1.183 121.788 120.300 0.507 0.000 2.446 36 Y HA 0.339 4.889 4.550 -0.001 0.000 0.345 36 Y C 0.013 176.111 175.900 0.331 0.000 0.984 36 Y CA -1.353 56.964 58.100 0.362 0.000 1.058 36 Y CB 2.019 40.669 38.460 0.315 0.000 1.220 36 Y HN 0.306 nan 8.280 nan 0.000 0.455 37 Q N 3.635 123.628 119.800 0.320 0.000 2.372 37 Q HA 0.255 4.594 4.340 -0.001 0.000 0.259 37 Q C -1.289 174.713 176.000 0.003 0.000 0.993 37 Q CA -0.681 55.138 55.803 0.026 0.000 0.854 37 Q CB 1.257 30.034 28.738 0.066 0.000 1.231 37 Q HN 0.783 nan 8.270 nan 0.000 0.462 38 Q N 4.754 124.524 119.800 -0.051 0.000 2.413 38 Q HA 0.282 4.621 4.340 -0.001 0.000 0.258 38 Q C -1.094 174.875 176.000 -0.053 0.000 1.037 38 Q CA -0.421 55.384 55.803 0.003 0.000 0.764 38 Q CB 1.024 29.827 28.738 0.108 0.000 1.217 38 Q HN 0.508 nan 8.270 nan 0.000 0.490 39 K N 3.448 123.822 120.400 -0.042 0.000 2.219 39 K HA 0.261 4.580 4.320 -0.001 0.000 0.258 39 K C -2.342 174.253 176.600 -0.009 0.000 1.008 39 K CA -1.664 54.605 56.287 -0.030 0.000 0.928 39 K CB 0.375 32.870 32.500 -0.009 0.000 0.983 39 K HN 0.430 nan 8.250 nan 0.000 0.484 40 P HA -0.077 nan 4.420 nan 0.000 0.256 40 P C 0.432 177.732 177.300 -0.000 0.000 1.189 40 P CA 0.974 64.077 63.100 0.005 0.000 0.808 40 P CB 0.268 31.974 31.700 0.010 0.000 0.793 41 G N 2.725 111.523 108.800 -0.004 0.000 2.850 41 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.207 41 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.207 41 G C 0.358 175.250 174.900 -0.013 0.000 1.302 41 G CA -0.385 44.709 45.100 -0.009 0.000 0.832 41 G HN 0.515 nan 8.290 nan 0.000 0.543 42 Q N 0.848 120.642 119.800 -0.011 0.000 2.870 42 Q HA 0.542 4.881 4.340 -0.001 0.000 0.193 42 Q C 0.615 176.603 176.000 -0.020 0.000 1.148 42 Q CA 0.185 55.980 55.803 -0.013 0.000 1.212 42 Q CB 0.316 29.050 28.738 -0.007 0.000 1.290 42 Q HN 1.044 nan 8.270 nan 0.000 0.686 43 A N 0.865 123.672 122.820 -0.021 0.000 2.306 43 A HA 0.520 4.840 4.320 -0.001 0.000 0.314 43 A C -2.227 175.346 177.584 -0.020 0.000 1.164 43 A CA -1.502 50.516 52.037 -0.032 0.000 0.822 43 A CB -0.004 18.974 19.000 -0.036 0.000 1.130 43 A HN 0.386 nan 8.150 nan 0.000 0.496 44 P HA 0.211 nan 4.420 nan 0.000 0.270 44 P C -0.829 176.503 177.300 0.053 0.000 1.216 44 P CA 0.063 63.170 63.100 0.012 0.000 0.788 44 P CB 0.350 32.014 31.700 -0.060 0.000 0.883 45 V N 1.936 121.928 119.914 0.130 0.000 2.733 45 V HA 0.192 4.312 4.120 -0.001 0.000 0.306 45 V C -0.316 175.910 176.094 0.221 0.000 1.084 45 V CA -0.877 61.498 62.300 0.126 0.000 0.905 45 V CB 1.983 33.837 31.823 0.052 0.000 1.010 45 V HN 0.371 nan 8.190 nan 0.000 0.424 46 L N 6.000 127.337 121.223 0.189 0.000 2.418 46 L HA 0.303 4.642 4.340 -0.001 0.000 0.274 46 L C 0.918 177.775 176.870 -0.022 0.000 1.135 46 L CA 0.821 55.709 54.840 0.080 0.000 0.870 46 L CB 1.379 43.421 42.059 -0.028 0.000 1.154 46 L HN 0.644 nan 8.230 nan 0.000 0.462 47 V N 3.223 123.126 119.914 -0.019 0.000 3.048 47 V HA 0.446 4.565 4.120 -0.001 0.000 0.241 47 V C 0.707 176.805 176.094 0.008 0.000 1.129 47 V CA 0.146 62.375 62.300 -0.119 0.000 1.128 47 V CB -0.154 31.535 31.823 -0.224 0.000 0.849 47 V HN 0.549 nan 8.190 nan 0.000 0.475 48 I N 1.070 121.734 120.570 0.156 0.000 2.644 48 I HA 0.548 4.717 4.170 -0.001 0.000 0.291 48 I C -1.121 175.252 176.117 0.427 0.000 1.180 48 I CA -0.884 60.601 61.300 0.308 0.000 1.040 48 I CB 2.445 40.594 38.000 0.249 0.000 1.255 48 I HN 0.450 nan 8.210 nan 0.000 0.422 49 Y N 2.649 123.038 120.300 0.149 0.000 2.665 49 Y HA 0.549 5.098 4.550 -0.001 0.000 0.336 49 Y C -0.435 175.633 175.900 0.281 0.000 1.085 49 Y CA -1.459 56.795 58.100 0.256 0.000 1.096 49 Y CB 0.534 39.016 38.460 0.037 0.000 1.301 49 Y HN 0.432 nan 8.280 nan 0.000 0.493 50 Y N 2.110 122.575 120.300 0.274 0.000 3.152 50 Y HA -0.343 4.207 4.550 -0.001 0.000 0.212 50 Y C 0.677 176.533 175.900 -0.073 0.000 1.198 50 Y CA 1.274 59.371 58.100 -0.005 0.000 1.220 50 Y CB -2.136 36.261 38.460 -0.105 0.000 1.326 50 Y HN 0.952 nan 8.280 nan 0.000 0.562 51 D N -1.593 118.862 120.400 0.093 0.000 4.173 51 D HA -0.290 4.349 4.640 -0.001 0.000 0.206 51 D C 1.388 177.747 176.300 0.099 0.000 1.143 51 D CA 2.169 56.230 54.000 0.101 0.000 2.351 51 D CB -1.434 39.407 40.800 0.068 0.000 1.180 51 D HN 0.578 nan 8.370 nan 0.000 0.409 52 D N 1.041 121.466 120.400 0.041 0.000 2.525 52 D HA 0.010 4.649 4.640 -0.001 0.000 0.248 52 D C 0.077 176.364 176.300 -0.021 0.000 1.000 52 D CA 0.196 54.207 54.000 0.018 0.000 0.923 52 D CB -0.555 40.248 40.800 0.004 0.000 1.101 52 D HN 0.221 nan 8.370 nan 0.000 0.493 53 D N 1.127 121.452 120.400 -0.125 0.000 2.548 53 D HA 0.091 4.730 4.640 -0.001 0.000 0.231 53 D C 0.148 176.348 176.300 -0.167 0.000 1.142 53 D CA 0.648 54.489 54.000 -0.265 0.000 0.866 53 D CB 0.728 41.162 40.800 -0.611 0.000 1.190 53 D HN 0.087 nan 8.370 nan 0.000 0.469 54 R N 2.131 122.675 120.500 0.073 0.000 2.575 54 R HA 0.394 4.733 4.340 -0.001 0.000 0.293 54 R C -2.714 173.787 176.300 0.334 0.000 0.983 54 R CA -1.872 54.385 56.100 0.261 0.000 0.887 54 R CB 1.359 31.749 30.300 0.149 0.000 1.184 54 R HN 0.199 nan 8.270 nan 0.000 0.445 55 P HA -0.014 nan 4.420 nan 0.000 0.269 55 P C -0.478 176.877 177.300 0.093 0.000 1.215 55 P CA -0.162 63.027 63.100 0.149 0.000 0.780 55 P CB 0.898 32.593 31.700 -0.007 0.000 0.898 56 S N 0.780 116.522 115.700 0.070 0.000 2.587 56 S HA 0.361 4.830 4.470 -0.001 0.000 0.260 56 S C 1.586 176.203 174.600 0.030 0.000 1.353 56 S CA 0.803 59.034 58.200 0.051 0.000 0.995 56 S CB -0.707 62.519 63.200 0.043 0.000 0.912 56 S HN 0.900 nan 8.310 nan 0.000 0.568 57 G N 1.520 110.338 108.800 0.031 0.000 2.377 57 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.250 57 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.250 57 G C 0.219 175.132 174.900 0.021 0.000 1.039 57 G CA 0.368 45.482 45.100 0.023 0.000 0.625 57 G HN 0.699 nan 8.290 nan 0.000 0.526 58 I N 2.963 123.538 120.570 0.008 0.000 2.337 58 I HA 0.295 4.464 4.170 -0.001 0.000 0.291 58 I C -1.817 174.364 176.117 0.107 0.000 1.046 58 I CA -2.574 58.711 61.300 -0.025 0.000 1.324 58 I CB 0.508 38.413 38.000 -0.158 0.000 1.409 58 I HN -0.084 nan 8.210 nan 0.000 0.494 59 P HA 0.003 nan 4.420 nan 0.000 0.267 59 P C 0.466 177.925 177.300 0.266 0.000 1.201 59 P CA -0.011 63.232 63.100 0.239 0.000 0.775 59 P CB 0.653 32.516 31.700 0.273 0.000 0.854 60 D N 1.739 122.225 120.400 0.143 0.000 2.354 60 D HA -0.153 4.487 4.640 -0.001 0.000 0.216 60 D C 1.163 177.504 176.300 0.069 0.000 0.970 60 D CA 0.995 55.055 54.000 0.101 0.000 0.905 60 D CB -0.193 40.639 40.800 0.053 0.000 0.903 60 D HN 0.437 nan 8.370 nan 0.000 0.508 61 R N -0.262 120.264 120.500 0.043 0.000 2.328 61 R HA 0.089 4.428 4.340 -0.001 0.000 0.200 61 R C -0.037 176.030 176.300 -0.389 0.000 0.983 61 R CA 0.129 56.128 56.100 -0.169 0.000 1.062 61 R CB -0.084 30.073 30.300 -0.239 0.000 0.956 61 R HN 0.097 nan 8.270 nan 0.000 0.479 62 F N 0.104 120.035 119.950 -0.032 0.000 2.508 62 F HA 0.347 4.873 4.527 -0.001 0.000 0.325 62 F C 0.328 176.094 175.800 -0.057 0.000 1.090 62 F CA -0.731 57.235 58.000 -0.056 0.000 0.945 62 F CB 2.026 41.013 39.000 -0.021 0.000 1.156 62 F HN -0.162 nan 8.300 nan 0.000 0.463 63 S N 0.576 116.312 115.700 0.061 0.000 2.537 63 S HA 0.860 5.329 4.470 -0.001 0.000 0.271 63 S C -0.931 173.632 174.600 -0.062 0.000 1.148 63 S CA -0.903 57.297 58.200 0.001 0.000 0.868 63 S CB 1.502 64.681 63.200 -0.035 0.000 1.115 63 S HN 0.998 nan 8.310 nan 0.000 0.461 64 G N 0.383 109.169 108.800 -0.023 0.000 2.481 64 G HA2 0.785 4.744 3.960 -0.001 0.000 0.315 64 G HA3 0.785 4.744 3.960 -0.001 0.000 0.315 64 G C -0.709 174.201 174.900 0.016 0.000 1.231 64 G CA -0.507 44.584 45.100 -0.015 0.000 0.968 64 G HN 1.649 nan 8.290 nan 0.000 0.482 65 S N -0.224 115.507 115.700 0.050 0.000 2.579 65 S HA 0.773 5.243 4.470 -0.001 0.000 0.272 65 S C -1.344 173.321 174.600 0.108 0.000 1.141 65 S CA -1.006 57.228 58.200 0.057 0.000 0.843 65 S CB 2.503 65.716 63.200 0.022 0.000 1.122 65 S HN 0.880 nan 8.310 nan 0.000 0.468 66 N N 0.137 118.885 118.700 0.081 0.000 2.600 66 N HA 0.592 5.331 4.740 -0.001 0.000 0.272 66 N C -1.785 173.760 175.510 0.060 0.000 1.095 66 N CA 0.161 53.264 53.050 0.088 0.000 0.993 66 N CB 1.969 40.508 38.487 0.085 0.000 1.603 66 N HN 1.206 nan 8.380 nan 0.000 0.526 67 S N 1.207 116.943 115.700 0.060 0.000 2.565 67 S HA 0.691 5.161 4.470 -0.001 0.000 0.274 67 S C 0.747 175.374 174.600 0.046 0.000 1.144 67 S CA -0.091 58.136 58.200 0.045 0.000 0.849 67 S CB 0.919 64.140 63.200 0.035 0.000 1.103 67 S HN 1.316 nan 8.310 nan 0.000 0.455 68 G N 2.997 111.820 108.800 0.038 0.000 2.704 68 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.344 68 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.344 68 G C 0.173 175.101 174.900 0.045 0.000 1.200 68 G CA 1.111 46.233 45.100 0.036 0.000 0.962 68 G HN 1.224 nan 8.290 nan 0.000 0.552 69 N N 0.272 118.997 118.700 0.043 0.000 2.351 69 N HA 0.478 5.217 4.740 -0.001 0.000 0.254 69 N C -0.492 175.050 175.510 0.052 0.000 1.241 69 N CA 0.676 53.753 53.050 0.045 0.000 0.883 69 N CB 1.529 40.033 38.487 0.027 0.000 1.202 69 N HN 0.618 nan 8.380 nan 0.000 0.512 70 T N -0.305 114.289 114.554 0.066 0.000 3.705 70 T HA 0.562 4.911 4.350 -0.001 0.000 0.342 70 T C -1.742 173.024 174.700 0.110 0.000 1.043 70 T CA -0.484 61.667 62.100 0.085 0.000 1.071 70 T CB 0.690 69.600 68.868 0.070 0.000 1.124 70 T HN 0.094 nan 8.240 nan 0.000 0.467 71 A N 3.699 126.616 122.820 0.162 0.000 2.312 71 A HA 0.871 5.190 4.320 -0.001 0.000 0.326 71 A C 0.180 177.964 177.584 0.334 0.000 1.172 71 A CA -0.506 51.668 52.037 0.228 0.000 0.821 71 A CB 1.259 20.413 19.000 0.256 0.000 1.166 71 A HN 0.798 nan 8.150 nan 0.000 0.493 72 T N 1.404 116.095 114.554 0.228 0.000 2.907 72 T HA 0.565 4.914 4.350 -0.001 0.000 0.292 72 T C -1.214 173.329 174.700 -0.262 0.000 1.043 72 T CA -0.319 61.813 62.100 0.054 0.000 1.003 72 T CB 1.343 70.204 68.868 -0.013 0.000 1.084 72 T HN 0.625 nan 8.240 nan 0.000 0.483 73 L N 2.314 123.137 121.223 -0.667 0.000 2.356 73 L HA 0.709 5.049 4.340 -0.001 0.000 0.277 73 L C -0.676 175.889 176.870 -0.509 0.000 0.996 73 L CA 0.014 54.312 54.840 -0.903 0.000 0.822 73 L CB 1.702 42.707 42.059 -1.757 0.000 1.256 73 L HN 0.643 nan 8.230 nan 0.000 0.413 74 T N 6.461 120.797 114.554 -0.363 0.000 2.792 74 T HA 0.649 4.998 4.350 -0.001 0.000 0.280 74 T C -0.315 174.191 174.700 -0.323 0.000 0.990 74 T CA -0.141 61.790 62.100 -0.281 0.000 0.960 74 T CB 0.890 69.643 68.868 -0.193 0.000 0.939 74 T HN 0.435 nan 8.240 nan 0.000 0.439 75 I N 3.160 123.516 120.570 -0.357 0.000 2.436 75 I HA 0.458 4.628 4.170 -0.001 0.000 0.289 75 I C 0.414 176.338 176.117 -0.322 0.000 1.010 75 I CA -0.705 60.311 61.300 -0.473 0.000 1.098 75 I CB 1.886 39.568 38.000 -0.530 0.000 1.266 75 I HN 0.661 nan 8.210 nan 0.000 0.434 76 S N 4.543 120.058 115.700 -0.308 0.000 2.664 76 S HA 0.619 5.089 4.470 -0.001 0.000 0.304 76 S C 0.210 174.713 174.600 -0.162 0.000 1.099 76 S CA -0.818 57.267 58.200 -0.191 0.000 1.003 76 S CB 1.694 64.806 63.200 -0.146 0.000 1.092 76 S HN 0.723 nan 8.310 nan 0.000 0.525 77 R N -0.356 120.081 120.500 -0.105 0.000 3.405 77 R HA -0.114 4.225 4.340 -0.001 0.000 0.258 77 R C -0.492 175.764 176.300 -0.073 0.000 1.030 77 R CA 0.486 56.542 56.100 -0.074 0.000 0.691 77 R CB -2.555 27.709 30.300 -0.060 0.000 1.093 77 R HN 0.529 nan 8.270 nan 0.000 0.448 78 V N 1.272 121.135 119.914 -0.085 0.000 2.681 78 V HA -0.146 3.973 4.120 -0.001 0.000 0.306 78 V C 1.390 177.469 176.094 -0.025 0.000 1.077 78 V CA 1.112 63.369 62.300 -0.071 0.000 1.224 78 V CB 0.413 32.197 31.823 -0.065 0.000 0.879 78 V HN 0.274 nan 8.190 nan 0.000 0.494 79 E N 2.990 123.189 120.200 -0.003 0.000 2.601 79 E HA 0.636 4.985 4.350 -0.001 0.000 0.250 79 E C 1.120 177.746 176.600 0.044 0.000 1.099 79 E CA -0.288 56.126 56.400 0.023 0.000 0.968 79 E CB 0.965 30.686 29.700 0.035 0.000 1.290 79 E HN 0.599 nan 8.360 nan 0.000 0.505 80 A N 0.247 123.097 122.820 0.051 0.000 1.878 80 A HA 0.035 4.355 4.320 -0.001 0.000 0.213 80 A C 1.933 179.562 177.584 0.076 0.000 1.192 80 A CA 1.246 53.320 52.037 0.063 0.000 0.619 80 A CB -0.924 18.108 19.000 0.055 0.000 0.837 80 A HN 0.633 nan 8.150 nan 0.000 0.446 81 G N -0.613 108.232 108.800 0.074 0.000 2.916 81 G HA2 0.026 3.986 3.960 -0.001 0.000 0.205 81 G HA3 0.026 3.986 3.960 -0.001 0.000 0.205 81 G C 0.367 175.337 174.900 0.117 0.000 1.163 81 G CA 0.832 45.983 45.100 0.084 0.000 0.821 81 G HN 0.409 nan 8.290 nan 0.000 0.515 82 D N 0.101 120.580 120.400 0.132 0.000 2.360 82 D HA 0.070 4.710 4.640 -0.001 0.000 0.210 82 D C 0.897 177.335 176.300 0.230 0.000 1.047 82 D CA -0.026 54.093 54.000 0.198 0.000 0.854 82 D CB 0.275 41.166 40.800 0.153 0.000 0.936 82 D HN 0.391 nan 8.370 nan 0.000 0.514 83 E N 0.773 121.067 120.200 0.158 0.000 2.417 83 E HA 0.366 4.715 4.350 -0.001 0.000 0.261 83 E C -0.106 176.558 176.600 0.105 0.000 1.000 83 E CA 0.066 56.554 56.400 0.147 0.000 0.919 83 E CB 0.859 30.626 29.700 0.111 0.000 0.955 83 E HN 0.126 nan 8.360 nan 0.000 0.455 84 A N 3.689 126.560 122.820 0.085 0.000 2.361 84 A HA 0.296 4.616 4.320 -0.001 0.000 0.297 84 A C -1.740 175.713 177.584 -0.217 0.000 1.036 84 A CA -0.998 50.971 52.037 -0.114 0.000 0.589 84 A CB 0.848 19.691 19.000 -0.262 0.000 1.418 84 A HN 0.510 nan 8.150 nan 0.000 0.539 85 D N -0.046 120.161 120.400 -0.322 0.000 2.175 85 D HA 0.628 5.268 4.640 -0.001 0.000 0.248 85 D C -1.428 174.549 176.300 -0.538 0.000 1.047 85 D CA 0.714 54.527 54.000 -0.311 0.000 0.883 85 D CB 0.775 41.443 40.800 -0.220 0.000 1.180 85 D HN 0.357 nan 8.370 nan 0.000 0.438 86 Y N 1.196 121.391 120.300 -0.176 0.000 2.331 86 Y HA 0.406 4.955 4.550 -0.001 0.000 0.334 86 Y C -0.821 175.051 175.900 -0.047 0.000 0.960 86 Y CA -0.977 57.140 58.100 0.029 0.000 1.130 86 Y CB 0.994 39.572 38.460 0.198 0.000 1.164 86 Y HN 0.290 nan 8.280 nan 0.000 0.458 87 Y N 2.067 122.649 120.300 0.471 0.000 2.352 87 Y HA 0.508 5.057 4.550 -0.001 0.000 0.339 87 Y C 0.237 176.332 175.900 0.325 0.000 0.992 87 Y CA -1.459 56.876 58.100 0.391 0.000 1.100 87 Y CB 1.220 39.891 38.460 0.352 0.000 1.192 87 Y HN 0.726 nan 8.280 nan 0.000 0.458 88 c N 3.032 121.692 118.600 0.101 0.000 2.401 88 c HA 0.743 5.312 4.570 -0.001 0.000 0.365 88 c C -0.441 173.595 174.090 -0.090 0.000 1.250 88 c CA -0.534 55.498 56.329 -0.496 0.000 2.131 88 c CB 0.958 42.764 42.510 -1.173 0.000 2.445 88 c HN 0.855 nan 8.230 nan 0.000 0.550 89 Q N 2.156 121.869 119.800 -0.146 0.000 2.359 89 Q HA 0.734 5.073 4.340 -0.001 0.000 0.274 89 Q C -1.158 174.788 176.000 -0.089 0.000 1.074 89 Q CA -0.322 55.382 55.803 -0.165 0.000 0.810 89 Q CB 2.399 31.011 28.738 -0.210 0.000 1.342 89 Q HN 1.343 nan 8.270 nan 0.000 0.427 90 V N 0.059 119.919 119.914 -0.089 0.000 3.160 90 V HA 0.715 4.835 4.120 -0.001 0.000 0.310 90 V C -1.288 174.860 176.094 0.091 0.000 1.181 90 V CA -1.033 61.271 62.300 0.008 0.000 1.047 90 V CB 2.451 34.239 31.823 -0.058 0.000 1.068 90 V HN 0.853 nan 8.190 nan 0.000 0.441 91 W N 2.529 123.803 121.300 -0.044 0.000 2.429 91 W HA 0.573 5.233 4.660 -0.001 0.000 0.314 91 W C -1.242 175.230 176.519 -0.079 0.000 1.062 91 W CA -0.144 57.178 57.345 -0.038 0.000 1.211 91 W CB 1.807 31.273 29.460 0.010 0.000 1.305 91 W HN 0.907 nan 8.180 nan 0.000 0.476 92 D N 2.349 122.214 120.400 -0.892 0.000 2.253 92 D HA 0.274 4.913 4.640 -0.001 0.000 0.249 92 D C 0.273 175.876 176.300 -1.162 0.000 1.049 92 D CA -0.111 53.381 54.000 -0.845 0.000 0.929 92 D CB 2.188 42.665 40.800 -0.537 0.000 1.176 92 D HN 0.254 nan 8.370 nan 0.000 0.437 93 S N 1.091 116.434 115.700 -0.595 0.000 2.524 93 S HA 0.074 4.543 4.470 -0.001 0.000 0.222 93 S C 1.032 175.493 174.600 -0.232 0.000 1.040 93 S CA -0.202 57.795 58.200 -0.338 0.000 0.915 93 S CB -0.018 63.110 63.200 -0.120 0.000 0.831 93 S HN 0.528 nan 8.310 nan 0.000 0.492 94 N N 1.027 119.583 118.700 -0.240 0.000 2.336 94 N HA 0.155 4.895 4.740 -0.001 0.000 0.189 94 N C -1.170 174.219 175.510 -0.202 0.000 1.113 94 N CA 0.143 53.093 53.050 -0.167 0.000 0.858 94 N CB 0.312 38.727 38.487 -0.120 0.000 0.970 94 N HN 0.154 nan 8.380 nan 0.000 0.471 95 H N -1.895 116.744 119.070 -0.718 0.000 4.633 95 H HA -0.088 4.467 4.556 -0.001 0.000 0.622 95 H C -1.221 173.913 175.328 -0.324 0.000 1.798 95 H CA -0.566 55.277 56.048 -0.341 0.000 1.813 95 H CB -0.662 28.984 29.762 -0.195 0.000 3.647 95 H HN -0.267 nan 8.280 nan 0.000 0.577 96 V N 4.087 124.108 119.914 0.178 0.000 2.498 96 V HA 0.481 4.600 4.120 -0.001 0.000 0.279 96 V C 0.286 176.354 176.094 -0.043 0.000 1.048 96 V CA -0.426 61.966 62.300 0.154 0.000 0.967 96 V CB 1.539 33.463 31.823 0.169 0.000 0.988 96 V HN 0.441 nan 8.190 nan 0.000 0.473 97 V N 5.922 125.767 119.914 -0.115 0.000 2.540 97 V HA 0.542 4.661 4.120 -0.001 0.000 0.302 97 V C -0.527 175.454 176.094 -0.189 0.000 1.035 97 V CA -0.589 61.667 62.300 -0.073 0.000 0.873 97 V CB 1.566 33.420 31.823 0.052 0.000 0.992 97 V HN 0.619 nan 8.190 nan 0.000 0.428 98 F N 1.545 121.523 119.950 0.047 0.000 2.518 98 F HA 0.857 5.384 4.527 -0.001 0.000 0.338 98 F C 0.985 176.835 175.800 0.082 0.000 1.065 98 F CA -0.245 57.790 58.000 0.059 0.000 1.012 98 F CB 1.665 40.661 39.000 -0.006 0.000 1.297 98 F HN 0.593 nan 8.300 nan 0.000 0.489 99 G N -0.687 108.352 108.800 0.397 0.000 2.537 99 G HA2 0.439 4.398 3.960 -0.001 0.000 0.323 99 G HA3 0.439 4.398 3.960 -0.001 0.000 0.323 99 G C 0.748 175.846 174.900 0.330 0.000 1.207 99 G CA -0.349 44.916 45.100 0.274 0.000 0.976 99 G HN 0.876 nan 8.290 nan 0.000 0.487 100 G N -0.859 108.072 108.800 0.219 0.000 2.469 100 G HA2 0.378 4.337 3.960 -0.001 0.000 0.220 100 G HA3 0.378 4.337 3.960 -0.001 0.000 0.220 100 G C 1.107 176.147 174.900 0.234 0.000 1.136 100 G CA 1.229 46.449 45.100 0.200 0.000 0.759 100 G HN 2.142 nan 8.290 nan 0.000 0.562 101 G N -2.809 106.077 108.800 0.144 0.000 2.629 101 G HA2 0.285 4.244 3.960 -0.001 0.000 0.686 101 G HA3 0.285 4.244 3.960 -0.001 0.000 0.686 101 G C -0.652 174.209 174.900 -0.064 0.000 1.232 101 G CA -0.309 44.682 45.100 -0.182 0.000 0.803 101 G HN 0.782 nan 8.290 nan 0.000 0.638 102 T N 1.711 116.221 114.554 -0.073 0.000 2.921 102 T HA 0.561 4.911 4.350 -0.001 0.000 0.297 102 T C -0.137 174.608 174.700 0.076 0.000 1.013 102 T CA -0.598 61.532 62.100 0.050 0.000 0.990 102 T CB 1.848 70.792 68.868 0.127 0.000 1.023 102 T HN 0.662 nan 8.240 nan 0.000 0.447 103 Q N 1.857 121.694 119.800 0.062 0.000 2.267 103 Q HA 0.429 4.768 4.340 -0.001 0.000 0.255 103 Q C -0.950 175.119 176.000 0.114 0.000 0.923 103 Q CA -0.794 55.054 55.803 0.075 0.000 0.925 103 Q CB 1.445 30.207 28.738 0.040 0.000 1.195 103 Q HN 0.381 nan 8.270 nan 0.000 0.417 104 L N 3.515 124.845 121.223 0.179 0.000 2.262 104 L HA 0.359 4.698 4.340 -0.001 0.000 0.288 104 L C -0.571 176.367 176.870 0.113 0.000 1.035 104 L CA 0.433 55.373 54.840 0.167 0.000 0.820 104 L CB 1.236 43.475 42.059 0.299 0.000 1.204 104 L HN 0.529 nan 8.230 nan 0.000 0.424 105 T N 4.822 119.416 114.554 0.066 0.000 2.870 105 T HA 0.709 5.058 4.350 -0.001 0.000 0.277 105 T C -0.707 174.033 174.700 0.066 0.000 1.000 105 T CA -0.677 61.454 62.100 0.051 0.000 0.982 105 T CB 1.257 70.125 68.868 -0.000 0.000 1.249 105 T HN 0.424 nan 8.240 nan 0.000 0.589 106 L N 0.660 121.956 121.223 0.122 0.000 2.555 106 L HA 0.569 4.908 4.340 -0.001 0.000 0.264 106 L C 0.303 177.226 176.870 0.088 0.000 0.972 106 L CA -0.759 54.179 54.840 0.163 0.000 0.876 106 L CB 1.773 43.914 42.059 0.137 0.000 1.216 106 L HN 0.939 nan 8.230 nan 0.000 0.415 107 G N 2.041 110.890 108.800 0.082 0.000 4.100 107 G HA2 0.354 4.314 3.960 -0.001 0.000 0.294 107 G HA3 0.354 4.314 3.960 -0.001 0.000 0.294 107 G C -0.166 174.694 174.900 -0.068 0.000 1.040 107 G CA 0.112 45.221 45.100 0.015 0.000 0.829 107 G HN 0.495 nan 8.290 nan 0.000 0.505 108 Q N 0.627 120.303 119.800 -0.206 0.000 2.340 108 Q HA 0.293 4.632 4.340 -0.001 0.000 0.276 108 Q C -2.770 172.964 176.000 -0.444 0.000 1.048 108 Q CA -1.693 53.878 55.803 -0.386 0.000 0.832 108 Q CB 3.236 31.589 28.738 -0.641 0.000 1.373 108 Q HN 0.059 nan 8.270 nan 0.000 0.409 109 P HA -0.007 nan 4.420 nan 0.000 0.269 109 P C -0.847 176.343 177.300 -0.184 0.000 1.263 109 P CA -0.069 62.928 63.100 -0.172 0.000 0.813 109 P CB 0.040 31.682 31.700 -0.097 0.000 0.868 110 K N 2.354 122.695 120.400 -0.100 0.000 2.524 110 K HA 0.382 4.701 4.320 -0.001 0.000 0.279 110 K C -0.116 176.554 176.600 0.116 0.000 0.993 110 K CA -0.329 56.009 56.287 0.085 0.000 1.030 110 K CB 0.250 32.881 32.500 0.218 0.000 0.891 110 K HN 0.402 nan 8.250 nan 0.000 0.488 111 A N 2.111 125.045 122.820 0.191 0.000 2.389 111 A HA 0.783 5.102 4.320 -0.001 0.000 0.293 111 A C -1.077 176.597 177.584 0.149 0.000 1.186 111 A CA -0.671 51.449 52.037 0.139 0.000 0.828 111 A CB 1.596 20.655 19.000 0.099 0.000 1.369 111 A HN 0.937 nan 8.150 nan 0.000 0.446 112 A N 0.147 123.018 122.820 0.084 0.000 2.311 112 A HA 0.838 5.157 4.320 -0.001 0.000 0.334 112 A C -2.737 174.843 177.584 -0.006 0.000 1.139 112 A CA -1.801 50.249 52.037 0.022 0.000 0.830 112 A CB 0.222 19.255 19.000 0.054 0.000 1.234 112 A HN 0.531 nan 8.150 nan 0.000 0.483 113 P HA 0.285 nan 4.420 nan 0.000 0.271 113 P C -0.528 176.776 177.300 0.006 0.000 1.244 113 P CA -0.062 63.005 63.100 -0.056 0.000 0.793 113 P CB 0.602 32.171 31.700 -0.219 0.000 0.984 114 S N 0.001 115.723 115.700 0.036 0.000 2.652 114 S HA 0.294 4.764 4.470 -0.001 0.000 0.252 114 S C -0.634 173.977 174.600 0.019 0.000 1.219 114 S CA -0.542 57.674 58.200 0.028 0.000 1.151 114 S CB 0.369 63.599 63.200 0.049 0.000 1.080 114 S HN 0.080 nan 8.310 nan 0.000 0.481 115 V N 3.271 123.175 119.914 -0.016 0.000 2.498 115 V HA 0.517 4.636 4.120 -0.001 0.000 0.279 115 V C 0.217 176.300 176.094 -0.018 0.000 1.048 115 V CA -0.054 62.229 62.300 -0.029 0.000 0.967 115 V CB 1.520 33.297 31.823 -0.076 0.000 0.988 115 V HN 0.785 nan 8.190 nan 0.000 0.473 116 T N 6.224 120.785 114.554 0.011 0.000 2.881 116 T HA 0.468 4.817 4.350 -0.001 0.000 0.291 116 T C -0.848 173.871 174.700 0.031 0.000 0.990 116 T CA -0.317 61.780 62.100 -0.005 0.000 0.976 116 T CB 1.320 70.212 68.868 0.039 0.000 0.970 116 T HN 0.384 nan 8.240 nan 0.000 0.438 117 L N 4.564 125.756 121.223 -0.052 0.000 2.276 117 L HA 0.641 4.981 4.340 -0.001 0.000 0.286 117 L C -1.363 175.492 176.870 -0.025 0.000 1.024 117 L CA -0.619 54.248 54.840 0.044 0.000 0.826 117 L CB -0.147 41.938 42.059 0.043 0.000 1.211 117 L HN 0.527 nan 8.230 nan 0.000 0.422 118 F N 7.064 127.050 119.950 0.061 0.000 2.394 118 F HA 0.600 5.126 4.527 -0.001 0.000 0.340 118 F C -1.744 174.073 175.800 0.028 0.000 1.105 118 F CA -1.369 56.655 58.000 0.040 0.000 1.124 118 F CB 1.006 40.019 39.000 0.021 0.000 1.145 118 F HN 0.450 nan 8.300 nan 0.000 0.505 119 P HA 0.337 nan 4.420 nan 0.000 0.285 119 P C -2.794 174.420 177.300 -0.144 0.000 1.285 119 P CA -2.471 60.616 63.100 -0.022 0.000 0.854 119 P CB 0.569 32.301 31.700 0.053 0.000 1.180 120 P HA 0.007 nan 4.420 nan 0.000 0.260 120 P C 0.387 177.560 177.300 -0.212 0.000 1.185 120 P CA 0.569 63.423 63.100 -0.410 0.000 0.763 120 P CB -0.172 31.063 31.700 -0.775 0.000 0.776 121 S N 1.719 117.350 115.700 -0.115 0.000 2.580 121 S HA 0.056 4.525 4.470 -0.001 0.000 0.266 121 S C 1.375 175.943 174.600 -0.053 0.000 1.354 121 S CA -0.215 57.956 58.200 -0.049 0.000 1.008 121 S CB 0.360 63.543 63.200 -0.029 0.000 0.898 121 S HN 0.337 nan 8.310 nan 0.000 0.555 122 S N 1.143 116.833 115.700 -0.017 0.000 2.382 122 S HA -0.129 4.340 4.470 -0.001 0.000 0.228 122 S C 1.799 176.389 174.600 -0.015 0.000 1.027 122 S CA 1.538 59.734 58.200 -0.007 0.000 0.991 122 S CB -0.487 62.720 63.200 0.011 0.000 0.823 122 S HN 0.817 nan 8.310 nan 0.000 0.469 123 E N 0.929 121.117 120.200 -0.020 0.000 2.028 123 E HA -0.140 4.209 4.350 -0.001 0.000 0.190 123 E C 2.174 178.753 176.600 -0.035 0.000 0.984 123 E CA 0.776 57.163 56.400 -0.022 0.000 0.800 123 E CB -0.215 29.473 29.700 -0.020 0.000 0.758 123 E HN 0.569 nan 8.360 nan 0.000 0.448 124 E N 1.164 121.333 120.200 -0.052 0.000 2.187 124 E HA -0.228 4.121 4.350 -0.001 0.000 0.199 124 E C 2.054 178.612 176.600 -0.071 0.000 1.004 124 E CA 0.875 57.234 56.400 -0.069 0.000 0.813 124 E CB -0.029 29.614 29.700 -0.094 0.000 0.736 124 E HN 0.205 nan 8.360 nan 0.000 0.468 125 L N 0.194 121.374 121.223 -0.072 0.000 2.109 125 L HA -0.137 4.203 4.340 -0.001 0.000 0.207 125 L C 2.653 179.510 176.870 -0.022 0.000 1.086 125 L CA 0.867 55.674 54.840 -0.056 0.000 0.760 125 L CB -0.202 41.828 42.059 -0.049 0.000 0.910 125 L HN 0.161 nan 8.230 nan 0.000 0.437 126 Q N 0.573 120.363 119.800 -0.017 0.000 2.364 126 Q HA -0.081 4.259 4.340 -0.001 0.000 0.207 126 Q C 1.780 177.773 176.000 -0.012 0.000 0.970 126 Q CA 1.370 57.169 55.803 -0.007 0.000 0.888 126 Q CB -0.050 28.685 28.738 -0.005 0.000 0.951 126 Q HN 0.415 nan 8.270 nan 0.000 0.469 127 A N -0.211 122.595 122.820 -0.022 0.000 2.275 127 A HA 0.166 4.485 4.320 -0.001 0.000 0.212 127 A C 0.522 178.092 177.584 -0.024 0.000 1.201 127 A CA 0.493 52.515 52.037 -0.025 0.000 0.843 127 A CB -0.256 18.724 19.000 -0.034 0.000 0.873 127 A HN 0.498 nan 8.150 nan 0.000 0.492 128 N N -0.896 117.792 118.700 -0.020 0.000 2.780 128 N HA -0.121 4.618 4.740 -0.001 0.000 0.248 128 N C -0.868 174.626 175.510 -0.027 0.000 1.102 128 N CA 1.012 54.054 53.050 -0.013 0.000 0.697 128 N CB -0.863 37.620 38.487 -0.006 0.000 1.028 128 N HN 0.450 nan 8.380 nan 0.000 0.554 129 K N -0.412 119.959 120.400 -0.048 0.000 2.480 129 K HA 0.906 5.225 4.320 -0.001 0.000 0.258 129 K C -0.955 175.576 176.600 -0.116 0.000 0.990 129 K CA -0.355 55.889 56.287 -0.071 0.000 0.857 129 K CB 1.936 34.392 32.500 -0.073 0.000 1.384 129 K HN 0.178 nan 8.250 nan 0.000 0.446 130 A N 0.779 123.512 122.820 -0.145 0.000 2.456 130 A HA 0.608 4.927 4.320 -0.001 0.000 0.288 130 A C -1.220 176.222 177.584 -0.236 0.000 1.042 130 A CA -0.524 51.366 52.037 -0.244 0.000 0.738 130 A CB 1.226 20.061 19.000 -0.276 0.000 1.266 130 A HN 0.445 nan 8.150 nan 0.000 0.407 131 T N 3.396 117.802 114.554 -0.247 0.000 2.965 131 T HA 0.450 4.799 4.350 -0.001 0.000 0.306 131 T C -0.540 174.060 174.700 -0.167 0.000 0.991 131 T CA -0.205 61.786 62.100 -0.181 0.000 1.001 131 T CB 0.493 69.304 68.868 -0.096 0.000 0.984 131 T HN 0.505 nan 8.240 nan 0.000 0.446 132 L N 3.340 124.447 121.223 -0.194 0.000 2.290 132 L HA 0.560 4.900 4.340 -0.001 0.000 0.284 132 L C -0.249 176.651 176.870 0.050 0.000 1.078 132 L CA -0.772 54.026 54.840 -0.071 0.000 0.815 132 L CB 0.925 42.953 42.059 -0.051 0.000 1.162 132 L HN 0.331 nan 8.230 nan 0.000 0.435 133 V N 3.032 123.053 119.914 0.179 0.000 2.350 133 V HA 0.209 4.329 4.120 -0.001 0.000 0.285 133 V C -0.069 176.181 176.094 0.259 0.000 1.014 133 V CA -0.611 61.771 62.300 0.137 0.000 0.831 133 V CB 1.630 33.474 31.823 0.036 0.000 1.000 133 V HN 0.868 nan 8.190 nan 0.000 0.433 134 c N 6.996 125.759 118.600 0.272 0.000 2.401 134 c HA 0.741 5.310 4.570 -0.001 0.000 0.365 134 c C -0.143 173.972 174.090 0.043 0.000 1.250 134 c CA -0.395 56.024 56.329 0.149 0.000 2.131 134 c CB -0.253 42.255 42.510 -0.003 0.000 2.445 134 c HN 0.862 nan 8.230 nan 0.000 0.550 135 L N 7.295 128.558 121.223 0.068 0.000 2.457 135 L HA 0.494 4.833 4.340 -0.001 0.000 0.266 135 L C -0.676 176.231 176.870 0.061 0.000 0.979 135 L CA -0.169 54.712 54.840 0.067 0.000 0.857 135 L CB 1.037 43.178 42.059 0.138 0.000 1.213 135 L HN 0.577 nan 8.230 nan 0.000 0.418 136 I N 2.291 122.895 120.570 0.057 0.000 2.321 136 I HA 0.563 4.732 4.170 -0.001 0.000 0.291 136 I C 0.300 176.551 176.117 0.224 0.000 0.998 136 I CA -0.164 61.179 61.300 0.073 0.000 1.227 136 I CB 1.607 39.585 38.000 -0.038 0.000 1.368 136 I HN 0.574 nan 8.210 nan 0.000 0.466 137 S N 2.843 118.681 115.700 0.230 0.000 2.651 137 S HA 0.426 4.896 4.470 -0.001 0.000 0.279 137 S C -0.678 174.056 174.600 0.224 0.000 1.148 137 S CA -0.864 57.473 58.200 0.229 0.000 0.837 137 S CB 1.957 65.227 63.200 0.117 0.000 1.138 137 S HN 0.740 nan 8.310 nan 0.000 0.478 138 D N 0.819 121.282 120.400 0.105 0.000 2.803 138 D HA -0.140 4.500 4.640 -0.001 0.000 0.233 138 D C -0.501 175.882 176.300 0.138 0.000 1.182 138 D CA 1.445 55.486 54.000 0.068 0.000 0.726 138 D CB -1.481 39.356 40.800 0.062 0.000 0.987 138 D HN 0.585 nan 8.370 nan 0.000 0.412 139 F N -1.163 118.814 119.950 0.045 0.000 2.640 139 F HA 0.802 5.328 4.527 -0.001 0.000 0.324 139 F C -1.058 174.818 175.800 0.128 0.000 1.077 139 F CA -1.349 56.630 58.000 -0.035 0.000 0.965 139 F CB 1.744 40.580 39.000 -0.273 0.000 1.351 139 F HN -0.070 nan 8.300 nan 0.000 0.487 140 Y N 1.453 121.842 120.300 0.148 0.000 2.474 140 Y HA 0.459 5.008 4.550 -0.001 0.000 0.326 140 Y C -3.007 173.062 175.900 0.281 0.000 1.160 140 Y CA -1.938 56.228 58.100 0.110 0.000 1.056 140 Y CB 2.423 40.922 38.460 0.065 0.000 1.330 140 Y HN 0.562 nan 8.280 nan 0.000 0.447 141 P HA 0.228 nan 4.420 nan 0.000 0.278 141 P C -0.200 176.870 177.300 -0.383 0.000 1.266 141 P CA -0.258 62.395 63.100 -0.747 0.000 0.807 141 P CB 1.011 32.354 31.700 -0.596 0.000 1.094 142 G N -0.066 108.108 108.800 -1.043 0.000 2.734 142 G HA2 0.385 4.345 3.960 -0.001 0.000 0.287 142 G HA3 0.385 4.345 3.960 -0.001 0.000 0.287 142 G C -0.040 174.862 174.900 0.003 0.000 0.728 142 G CA 0.021 44.818 45.100 -0.506 0.000 1.999 142 G HN 0.663 nan 8.290 nan 0.000 0.535 143 A N 2.080 125.046 122.820 0.243 0.000 2.667 143 A HA 0.585 4.905 4.320 -0.001 0.000 0.291 143 A C -0.218 177.403 177.584 0.062 0.000 1.123 143 A CA -0.201 51.892 52.037 0.093 0.000 0.832 143 A CB 0.575 19.574 19.000 -0.002 0.000 1.396 143 A HN 1.473 nan 8.150 nan 0.000 0.401 144 V N -1.092 118.813 119.914 -0.016 0.000 3.181 144 V HA 1.012 5.131 4.120 -0.001 0.000 0.314 144 V C -0.220 175.837 176.094 -0.062 0.000 1.173 144 V CA -0.796 61.437 62.300 -0.111 0.000 1.052 144 V CB 1.779 33.409 31.823 -0.321 0.000 1.123 144 V HN 0.717 nan 8.190 nan 0.000 0.454 145 T N 0.792 115.300 114.554 -0.077 0.000 3.348 145 T HA 0.500 4.849 4.350 -0.001 0.000 0.328 145 T C -0.725 173.935 174.700 -0.067 0.000 0.913 145 T CA -0.255 61.816 62.100 -0.047 0.000 1.043 145 T CB 1.008 69.854 68.868 -0.037 0.000 1.021 145 T HN 0.741 nan 8.240 nan 0.000 0.461 146 V N 2.022 121.905 119.914 -0.053 0.000 2.743 146 V HA 0.952 5.072 4.120 -0.001 0.000 0.301 146 V C 0.232 176.290 176.094 -0.058 0.000 1.057 146 V CA -0.757 61.481 62.300 -0.102 0.000 1.006 146 V CB 1.534 33.302 31.823 -0.092 0.000 1.024 146 V HN 1.040 nan 8.190 nan 0.000 0.473 147 A N 2.833 125.560 122.820 -0.154 0.000 2.465 147 A HA 0.685 5.004 4.320 -0.001 0.000 0.292 147 A C -1.697 175.815 177.584 -0.120 0.000 1.041 147 A CA -0.615 51.402 52.037 -0.034 0.000 0.718 147 A CB 0.766 19.762 19.000 -0.007 0.000 1.266 147 A HN 0.715 nan 8.150 nan 0.000 0.403 148 W N 1.725 123.047 121.300 0.036 0.000 2.449 148 W HA 0.706 5.365 4.660 -0.001 0.000 0.331 148 W C 0.365 176.914 176.519 0.050 0.000 1.119 148 W CA -0.175 57.205 57.345 0.058 0.000 1.240 148 W CB 1.463 30.972 29.460 0.082 0.000 1.251 148 W HN 0.581 nan 8.180 nan 0.000 0.576 149 K N 1.528 122.087 120.400 0.265 0.000 2.502 149 K HA 0.760 5.080 4.320 -0.001 0.000 0.257 149 K C -1.234 175.407 176.600 0.067 0.000 0.938 149 K CA -1.156 55.211 56.287 0.134 0.000 0.819 149 K CB 2.336 34.870 32.500 0.057 0.000 1.333 149 K HN 0.442 nan 8.250 nan 0.000 0.434 150 A N 2.482 125.253 122.820 -0.082 0.000 2.293 150 A HA 0.427 4.746 4.320 -0.001 0.000 0.312 150 A C -0.980 176.484 177.584 -0.201 0.000 1.309 150 A CA -0.408 51.381 52.037 -0.413 0.000 0.839 150 A CB 0.174 18.661 19.000 -0.856 0.000 1.155 150 A HN 0.838 nan 8.150 nan 0.000 0.501 151 D N 2.581 122.883 120.400 -0.164 0.000 2.956 151 D HA -0.170 4.469 4.640 -0.001 0.000 0.240 151 D C 1.048 177.331 176.300 -0.028 0.000 1.141 151 D CA 1.689 55.652 54.000 -0.063 0.000 0.820 151 D CB -1.543 39.250 40.800 -0.013 0.000 0.988 151 D HN 0.887 nan 8.370 nan 0.000 0.417 152 S N -2.182 113.502 115.700 -0.026 0.000 1.619 152 S HA -0.340 4.129 4.470 -0.001 0.000 0.235 152 S C 0.735 175.335 174.600 0.001 0.000 0.805 152 S CA 1.797 59.991 58.200 -0.010 0.000 1.403 152 S CB -0.780 62.415 63.200 -0.009 0.000 1.782 152 S HN 0.771 nan 8.310 nan 0.000 0.524 153 S N 4.830 120.534 115.700 0.007 0.000 2.537 153 S HA 0.365 4.834 4.470 -0.001 0.000 0.286 153 S C -2.309 172.309 174.600 0.029 0.000 1.299 153 S CA -1.096 57.117 58.200 0.022 0.000 1.067 153 S CB 0.427 63.648 63.200 0.036 0.000 0.864 153 S HN 0.180 nan 8.310 nan 0.000 0.494 154 P HA 0.184 nan 4.420 nan 0.000 0.270 154 P C -1.279 176.065 177.300 0.073 0.000 1.227 154 P CA -0.308 62.826 63.100 0.057 0.000 0.788 154 P CB 0.436 32.166 31.700 0.049 0.000 0.926 155 V N 2.298 122.276 119.914 0.108 0.000 2.610 155 V HA 0.233 4.352 4.120 -0.001 0.000 0.298 155 V C 0.543 176.713 176.094 0.127 0.000 1.067 155 V CA -0.242 62.127 62.300 0.116 0.000 0.894 155 V CB 1.709 33.621 31.823 0.149 0.000 1.015 155 V HN 0.547 nan 8.190 nan 0.000 0.432 156 K N 2.505 122.957 120.400 0.086 0.000 2.403 156 K HA 0.419 4.738 4.320 -0.001 0.000 0.199 156 K C 1.008 177.633 176.600 0.042 0.000 1.199 156 K CA 0.553 56.885 56.287 0.076 0.000 0.924 156 K CB 0.910 33.449 32.500 0.065 0.000 1.137 156 K HN 0.724 nan 8.250 nan 0.000 0.510 157 A N 1.537 124.377 122.820 0.033 0.000 2.540 157 A HA 0.335 4.654 4.320 -0.001 0.000 0.264 157 A C 0.704 178.280 177.584 -0.013 0.000 1.080 157 A CA 1.149 53.195 52.037 0.015 0.000 0.776 157 A CB -0.997 18.017 19.000 0.022 0.000 1.011 157 A HN 0.549 nan 8.150 nan 0.000 0.514 158 G N 1.513 110.298 108.800 -0.025 0.000 2.414 158 G HA2 0.060 4.019 3.960 -0.001 0.000 0.256 158 G HA3 0.060 4.019 3.960 -0.001 0.000 0.256 158 G C -0.302 174.535 174.900 -0.105 0.000 1.128 158 G CA -0.087 44.979 45.100 -0.057 0.000 0.944 158 G HN 1.470 nan 8.290 nan 0.000 0.500 159 V N -0.122 119.749 119.914 -0.071 0.000 2.914 159 V HA 0.919 5.039 4.120 -0.001 0.000 0.314 159 V C -0.285 175.810 176.094 0.001 0.000 1.084 159 V CA -1.026 61.219 62.300 -0.092 0.000 0.963 159 V CB 2.149 33.948 31.823 -0.039 0.000 1.025 159 V HN 0.398 nan 8.190 nan 0.000 0.432 160 E N 0.817 121.050 120.200 0.055 0.000 2.383 160 E HA 0.705 5.054 4.350 -0.001 0.000 0.275 160 E C -1.352 175.378 176.600 0.217 0.000 0.918 160 E CA -0.560 55.916 56.400 0.127 0.000 0.764 160 E CB 2.566 32.335 29.700 0.114 0.000 1.252 160 E HN 0.695 nan 8.360 nan 0.000 0.449 161 T N 0.686 115.355 114.554 0.193 0.000 3.041 161 T HA 0.342 4.691 4.350 -0.001 0.000 0.321 161 T C 0.028 174.825 174.700 0.162 0.000 1.184 161 T CA -0.749 61.465 62.100 0.190 0.000 1.050 161 T CB 1.664 70.632 68.868 0.166 0.000 1.159 161 T HN 0.599 nan 8.240 nan 0.000 0.469 162 T N 0.356 115.009 114.554 0.165 0.000 2.729 162 T HA 0.562 4.911 4.350 -0.001 0.000 0.298 162 T C 0.121 174.897 174.700 0.125 0.000 1.013 162 T CA -0.364 61.821 62.100 0.143 0.000 0.957 162 T CB 0.585 69.542 68.868 0.149 0.000 1.130 162 T HN 0.437 nan 8.240 nan 0.000 0.526 163 T N 2.508 117.134 114.554 0.119 0.000 2.823 163 T HA 0.532 4.882 4.350 -0.001 0.000 0.279 163 T C -2.568 172.228 174.700 0.159 0.000 0.998 163 T CA -0.894 61.282 62.100 0.127 0.000 0.994 163 T CB 1.167 70.097 68.868 0.103 0.000 0.960 163 T HN 0.524 nan 8.240 nan 0.000 0.448 164 P HA 0.056 nan 4.420 nan 0.000 0.261 164 P C -0.872 176.567 177.300 0.232 0.000 1.158 164 P CA 0.162 63.458 63.100 0.326 0.000 0.758 164 P CB 0.211 32.166 31.700 0.424 0.000 0.763 165 S N 1.579 117.336 115.700 0.094 0.000 2.571 165 S HA 0.393 4.863 4.470 -0.001 0.000 0.284 165 S C -0.674 173.707 174.600 -0.366 0.000 1.128 165 S CA -1.191 56.956 58.200 -0.087 0.000 0.970 165 S CB 1.561 64.740 63.200 -0.034 0.000 1.039 165 S HN 0.309 nan 8.310 nan 0.000 0.485 166 K N 2.569 122.628 120.400 -0.569 0.000 2.402 166 K HA 0.087 4.407 4.320 -0.001 0.000 0.285 166 K C 0.602 176.990 176.600 -0.354 0.000 1.054 166 K CA 0.010 55.862 56.287 -0.725 0.000 1.001 166 K CB 0.304 32.446 32.500 -0.596 0.000 0.946 166 K HN 0.694 nan 8.250 nan 0.000 0.473 167 Q N 1.124 120.742 119.800 -0.303 0.000 2.837 167 Q HA -0.060 4.279 4.340 -0.001 0.000 0.187 167 Q C 1.158 177.087 176.000 -0.119 0.000 1.175 167 Q CA 0.108 55.815 55.803 -0.160 0.000 1.271 167 Q CB 0.070 28.736 28.738 -0.120 0.000 1.349 167 Q HN 0.695 nan 8.270 nan 0.000 0.694 168 S N 0.237 115.892 115.700 -0.074 0.000 2.406 168 S HA -0.083 4.386 4.470 -0.001 0.000 0.224 168 S C 1.106 175.679 174.600 -0.044 0.000 1.030 168 S CA 1.096 59.264 58.200 -0.053 0.000 0.958 168 S CB -0.241 62.938 63.200 -0.035 0.000 0.811 168 S HN 0.636 nan 8.310 nan 0.000 0.489 169 N N 1.205 119.881 118.700 -0.040 0.000 2.362 169 N HA 0.159 4.899 4.740 -0.001 0.000 0.211 169 N C 0.074 175.570 175.510 -0.023 0.000 1.170 169 N CA 0.500 53.534 53.050 -0.025 0.000 0.828 169 N CB -1.092 37.385 38.487 -0.016 0.000 1.034 169 N HN 0.507 nan 8.380 nan 0.000 0.475 170 N N -1.753 116.918 118.700 -0.048 0.000 2.961 170 N HA -0.232 4.507 4.740 -0.001 0.000 0.223 170 N C -0.545 174.956 175.510 -0.014 0.000 0.866 170 N CA 1.576 54.602 53.050 -0.039 0.000 1.030 170 N CB -0.835 37.666 38.487 0.023 0.000 1.037 170 N HN 0.425 nan 8.380 nan 0.000 0.608 171 K N -0.369 120.028 120.400 -0.004 0.000 2.143 171 K HA 0.252 4.572 4.320 -0.001 0.000 0.239 171 K C -0.136 176.364 176.600 -0.167 0.000 1.048 171 K CA 0.211 56.532 56.287 0.057 0.000 0.867 171 K CB 0.229 32.744 32.500 0.026 0.000 1.088 171 K HN 0.075 nan 8.250 nan 0.000 0.510 172 Y N -1.134 118.888 120.300 -0.463 0.000 2.602 172 Y HA 0.579 5.128 4.550 -0.001 0.000 0.330 172 Y C -0.101 175.358 175.900 -0.736 0.000 1.114 172 Y CA -0.766 56.899 58.100 -0.725 0.000 1.182 172 Y CB 2.178 39.963 38.460 -1.125 0.000 1.305 172 Y HN 0.598 nan 8.280 nan 0.000 0.502 173 A N 0.435 123.127 122.820 -0.213 0.000 2.605 173 A HA 0.895 5.215 4.320 -0.001 0.000 0.294 173 A C -1.762 175.999 177.584 0.294 0.000 1.062 173 A CA -0.095 52.036 52.037 0.155 0.000 0.682 173 A CB 1.072 20.103 19.000 0.053 0.000 1.278 173 A HN 1.017 nan 8.150 nan 0.000 0.410 174 A N 0.031 123.038 122.820 0.311 0.000 2.567 174 A HA 0.985 5.305 4.320 -0.001 0.000 0.289 174 A C -0.434 177.210 177.584 0.102 0.000 1.177 174 A CA -0.133 52.027 52.037 0.205 0.000 0.694 174 A CB 1.244 20.376 19.000 0.218 0.000 1.292 174 A HN 1.699 nan 8.150 nan 0.000 0.425 175 S N -0.599 115.137 115.700 0.060 0.000 2.588 175 S HA 0.839 5.308 4.470 -0.001 0.000 0.275 175 S C -0.825 173.734 174.600 -0.067 0.000 1.130 175 S CA -0.510 57.653 58.200 -0.062 0.000 0.855 175 S CB 1.731 64.881 63.200 -0.083 0.000 1.116 175 S HN 1.353 nan 8.310 nan 0.000 0.472 176 S N 1.040 116.621 115.700 -0.199 0.000 2.626 176 S HA 0.591 5.061 4.470 -0.001 0.000 0.275 176 S C -2.126 172.479 174.600 0.009 0.000 1.175 176 S CA -0.525 57.713 58.200 0.063 0.000 0.982 176 S CB 0.294 63.707 63.200 0.354 0.000 1.093 176 S HN 0.550 nan 8.310 nan 0.000 0.472 177 Y N 3.359 123.726 120.300 0.110 0.000 2.377 177 Y HA 0.727 5.276 4.550 -0.001 0.000 0.339 177 Y C -0.171 175.467 175.900 -0.437 0.000 1.011 177 Y CA -1.085 56.948 58.100 -0.111 0.000 1.093 177 Y CB 1.471 39.878 38.460 -0.089 0.000 1.201 177 Y HN 0.541 nan 8.280 nan 0.000 0.455 178 L N 2.452 123.326 121.223 -0.581 0.000 2.356 178 L HA 0.650 4.989 4.340 -0.001 0.000 0.277 178 L C -0.831 175.812 176.870 -0.379 0.000 0.996 178 L CA -0.370 54.046 54.840 -0.707 0.000 0.822 178 L CB 1.676 42.972 42.059 -1.271 0.000 1.256 178 L HN 0.540 nan 8.230 nan 0.000 0.413 179 S N 5.971 121.516 115.700 -0.259 0.000 2.437 179 S HA 0.810 5.279 4.470 -0.001 0.000 0.305 179 S C -0.493 174.016 174.600 -0.152 0.000 1.109 179 S CA -0.481 57.610 58.200 -0.181 0.000 1.099 179 S CB 0.880 64.001 63.200 -0.132 0.000 1.004 179 S HN 0.571 nan 8.310 nan 0.000 0.475 180 L N 1.818 122.956 121.223 -0.142 0.000 2.303 180 L HA 0.643 4.982 4.340 -0.001 0.000 0.256 180 L C 0.337 177.182 176.870 -0.041 0.000 1.034 180 L CA -1.037 53.755 54.840 -0.080 0.000 0.832 180 L CB 2.245 44.250 42.059 -0.089 0.000 1.403 180 L HN 0.626 nan 8.230 nan 0.000 0.419 181 T N -3.291 111.272 114.554 0.016 0.000 2.882 181 T HA 0.324 4.673 4.350 -0.001 0.000 0.287 181 T C -2.146 172.608 174.700 0.090 0.000 0.992 181 T CA -1.883 60.237 62.100 0.033 0.000 1.076 181 T CB 1.607 70.499 68.868 0.041 0.000 0.961 181 T HN 0.274 nan 8.240 nan 0.000 0.490 182 P HA -0.147 nan 4.420 nan 0.000 0.217 182 P C 1.185 178.609 177.300 0.207 0.000 1.151 182 P CA 1.149 64.344 63.100 0.159 0.000 0.849 182 P CB 0.102 31.860 31.700 0.098 0.000 0.787 183 E N -0.475 119.808 120.200 0.138 0.000 2.058 183 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 183 E C 2.142 178.837 176.600 0.159 0.000 0.997 183 E CA 1.336 57.810 56.400 0.122 0.000 0.801 183 E CB -0.859 28.892 29.700 0.085 0.000 0.746 183 E HN 0.414 nan 8.360 nan 0.000 0.450 184 Q N -0.640 119.273 119.800 0.188 0.000 2.167 184 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 184 Q C 1.890 178.107 176.000 0.362 0.000 0.970 184 Q CA 1.015 56.977 55.803 0.265 0.000 0.855 184 Q CB -0.313 28.557 28.738 0.220 0.000 0.911 184 Q HN 0.500 nan 8.270 nan 0.000 0.438 185 W N 1.845 123.206 121.300 0.101 0.000 2.465 185 W HA -0.131 4.528 4.660 -0.001 0.000 0.268 185 W C 0.851 177.475 176.519 0.175 0.000 1.242 185 W CA 1.002 58.393 57.345 0.077 0.000 1.248 185 W CB 0.213 29.654 29.460 -0.033 0.000 1.118 185 W HN 0.064 nan 8.180 nan 0.000 0.587 186 K N 0.268 120.692 120.400 0.040 0.000 2.166 186 K HA -0.094 4.225 4.320 -0.001 0.000 0.201 186 K C 2.471 179.040 176.600 -0.052 0.000 1.052 186 K CA 1.405 57.643 56.287 -0.081 0.000 0.969 186 K CB -0.274 32.245 32.500 0.033 0.000 0.761 186 K HN 0.011 nan 8.250 nan 0.000 0.459 187 S N 0.897 116.617 115.700 0.033 0.000 2.351 187 S HA -0.154 4.316 4.470 -0.001 0.000 0.220 187 S C 1.113 175.656 174.600 -0.096 0.000 1.035 187 S CA 0.736 58.919 58.200 -0.029 0.000 1.031 187 S CB -0.865 62.320 63.200 -0.025 0.000 0.928 187 S HN 0.223 nan 8.310 nan 0.000 0.433 188 H N 1.109 120.157 119.070 -0.037 0.000 2.745 188 H HA 0.275 4.830 4.556 -0.001 0.000 0.373 188 H C 1.258 176.483 175.328 -0.172 0.000 1.226 188 H CA 0.239 56.212 56.048 -0.125 0.000 1.435 188 H CB 0.465 30.074 29.762 -0.254 0.000 1.461 188 H HN 0.350 nan 8.280 nan 0.000 0.616 189 R N 0.160 120.619 120.500 -0.069 0.000 2.282 189 R HA 0.078 4.417 4.340 -0.001 0.000 0.195 189 R C -0.030 176.207 176.300 -0.105 0.000 0.909 189 R CA 0.334 56.374 56.100 -0.100 0.000 1.039 189 R CB 0.551 30.803 30.300 -0.079 0.000 1.015 189 R HN 0.596 nan 8.270 nan 0.000 0.513 190 S N -1.036 114.588 115.700 -0.126 0.000 2.556 190 S HA 0.405 4.874 4.470 -0.001 0.000 0.280 190 S C -1.516 172.998 174.600 -0.142 0.000 1.141 190 S CA -1.020 57.147 58.200 -0.054 0.000 0.883 190 S CB 0.917 64.104 63.200 -0.021 0.000 1.103 190 S HN 0.060 nan 8.310 nan 0.000 0.453 191 Y N 1.229 121.584 120.300 0.093 0.000 2.485 191 Y HA 0.762 5.311 4.550 -0.001 0.000 0.345 191 Y C 0.365 176.372 175.900 0.178 0.000 0.998 191 Y CA -0.367 57.834 58.100 0.169 0.000 1.059 191 Y CB 2.590 41.222 38.460 0.287 0.000 1.234 191 Y HN 0.997 nan 8.280 nan 0.000 0.461 192 S N 0.453 116.328 115.700 0.291 0.000 2.557 192 S HA 0.473 4.943 4.470 -0.001 0.000 0.291 192 S C -1.254 173.330 174.600 -0.026 0.000 1.116 192 S CA -0.826 57.446 58.200 0.119 0.000 0.992 192 S CB 1.112 64.334 63.200 0.036 0.000 1.028 192 S HN 0.795 nan 8.310 nan 0.000 0.484 193 c N 3.552 122.006 118.600 -0.244 0.000 2.285 193 c HA 0.612 5.181 4.570 -0.001 0.000 0.335 193 c C -0.028 173.804 174.090 -0.430 0.000 1.267 193 c CA -0.037 55.875 56.329 -0.695 0.000 1.762 193 c CB -0.237 41.788 42.510 -0.809 0.000 2.365 193 c HN 0.988 nan 8.230 nan 0.000 0.527 194 Q N 5.137 124.678 119.800 -0.431 0.000 2.357 194 Q HA 0.608 4.948 4.340 -0.001 0.000 0.266 194 Q C -1.474 174.387 176.000 -0.231 0.000 1.021 194 Q CA -0.379 55.276 55.803 -0.247 0.000 0.784 194 Q CB 1.414 30.057 28.738 -0.158 0.000 1.243 194 Q HN 0.693 nan 8.270 nan 0.000 0.465 195 V N 3.324 123.124 119.914 -0.189 0.000 2.472 195 V HA 0.495 4.614 4.120 -0.001 0.000 0.290 195 V C -0.225 175.803 176.094 -0.111 0.000 1.037 195 V CA -0.377 61.824 62.300 -0.165 0.000 0.908 195 V CB 1.953 33.666 31.823 -0.183 0.000 0.985 195 V HN 0.818 nan 8.190 nan 0.000 0.454 196 T N 4.225 118.724 114.554 -0.092 0.000 2.815 196 T HA 0.371 4.721 4.350 -0.001 0.000 0.289 196 T C -0.701 173.981 174.700 -0.029 0.000 1.000 196 T CA -0.255 61.812 62.100 -0.055 0.000 0.958 196 T CB 0.156 68.992 68.868 -0.053 0.000 0.944 196 T HN 0.756 nan 8.240 nan 0.000 0.442 197 H N 3.383 122.382 119.070 -0.120 0.000 2.887 197 H HA 0.195 4.750 4.556 -0.001 0.000 0.300 197 H C -0.448 174.843 175.328 -0.061 0.000 1.038 197 H CA -0.354 55.621 56.048 -0.121 0.000 1.352 197 H CB 0.479 30.139 29.762 -0.170 0.000 1.473 197 H HN 0.857 nan 8.280 nan 0.000 0.503 198 E N 3.666 123.628 120.200 -0.397 0.000 2.240 198 E HA -0.271 4.078 4.350 -0.001 0.000 0.194 198 E C 0.968 177.482 176.600 -0.143 0.000 1.385 198 E CA 0.721 56.938 56.400 -0.305 0.000 0.686 198 E CB -1.312 28.128 29.700 -0.434 0.000 1.125 198 E HN 1.181 nan 8.360 nan 0.000 0.359 199 G N -0.418 108.326 108.800 -0.092 0.000 2.812 199 G HA2 -0.392 3.568 3.960 -0.001 0.000 0.219 199 G HA3 -0.392 3.568 3.960 -0.001 0.000 0.219 199 G C 0.611 175.492 174.900 -0.031 0.000 1.275 199 G CA 0.168 45.238 45.100 -0.051 0.000 0.769 199 G HN 0.531 nan 8.290 nan 0.000 0.527 200 S N 0.653 116.345 115.700 -0.015 0.000 2.572 200 S HA 0.492 4.961 4.470 -0.001 0.000 0.267 200 S C 0.275 174.870 174.600 -0.007 0.000 1.361 200 S CA 1.146 59.349 58.200 0.005 0.000 1.009 200 S CB 1.043 64.269 63.200 0.044 0.000 0.888 200 S HN 0.834 nan 8.310 nan 0.000 0.553 201 T N 1.796 116.341 114.554 -0.015 0.000 3.201 201 T HA 0.237 4.587 4.350 -0.001 0.000 0.338 201 T C -0.590 174.086 174.700 -0.041 0.000 1.095 201 T CA -0.448 61.632 62.100 -0.034 0.000 1.426 201 T CB 0.278 69.124 68.868 -0.036 0.000 0.956 201 T HN 0.321 nan 8.240 nan 0.000 0.551 202 V N 2.917 122.803 119.914 -0.047 0.000 2.555 202 V HA 0.459 4.579 4.120 -0.001 0.000 0.286 202 V C 0.426 176.474 176.094 -0.076 0.000 1.044 202 V CA -0.218 62.050 62.300 -0.053 0.000 1.026 202 V CB 1.123 32.915 31.823 -0.052 0.000 0.981 202 V HN 0.793 nan 8.190 nan 0.000 0.480 203 E N 4.675 124.834 120.200 -0.068 0.000 2.290 203 E HA 0.525 4.874 4.350 -0.001 0.000 0.274 203 E C -1.454 175.106 176.600 -0.065 0.000 0.889 203 E CA -0.947 55.403 56.400 -0.082 0.000 0.760 203 E CB 1.748 31.404 29.700 -0.074 0.000 1.206 203 E HN 0.478 nan 8.360 nan 0.000 0.419 204 K N 1.961 122.315 120.400 -0.076 0.000 2.340 204 K HA 0.605 4.925 4.320 -0.001 0.000 0.244 204 K C -0.990 175.593 176.600 -0.027 0.000 0.973 204 K CA -0.857 55.401 56.287 -0.048 0.000 0.828 204 K CB 2.117 34.586 32.500 -0.052 0.000 1.226 204 K HN 0.598 nan 8.250 nan 0.000 0.437 205 T N 0.301 114.859 114.554 0.008 0.000 2.933 205 T HA 0.488 4.838 4.350 -0.001 0.000 0.305 205 T C -0.945 173.806 174.700 0.086 0.000 1.092 205 T CA -0.784 61.348 62.100 0.054 0.000 1.008 205 T CB 1.704 70.596 68.868 0.039 0.000 1.102 205 T HN 0.411 nan 8.240 nan 0.000 0.469 206 V N -0.306 119.706 119.914 0.162 0.000 2.876 206 V HA 1.074 5.193 4.120 -0.001 0.000 0.312 206 V C -0.644 175.595 176.094 0.242 0.000 1.085 206 V CA -1.083 61.337 62.300 0.199 0.000 0.945 206 V CB 1.401 33.373 31.823 0.248 0.000 1.017 206 V HN 1.183 nan 8.190 nan 0.000 0.428 207 A N 3.616 126.543 122.820 0.179 0.000 2.469 207 A HA 1.042 5.361 4.320 -0.001 0.000 0.299 207 A C -2.541 175.071 177.584 0.046 0.000 1.098 207 A CA -1.580 50.495 52.037 0.063 0.000 0.737 207 A CB 0.870 19.876 19.000 0.011 0.000 1.312 207 A HN 0.882 nan 8.150 nan 0.000 0.414 208 P HA 0.000 nan 4.420 nan 0.000 0.216 208 P CA 0.000 63.019 63.100 -0.134 0.000 0.800 208 P CB 0.000 31.438 31.700 -0.437 0.000 0.726