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 3g2x_1_B DATA FIRST_RESID 2 DATA SEQUENCE QRTLVLIKPD AFERSLVAEI MGRIEKKNFK IVSMKFWSKA PRNLIEQHYK DATA SEQUENCE EHSEQSYFND LCDFMVSGPI ISIVYEGTDA ISKIRRLQGN TNPLASAPGT DATA SEQUENCE IRGDLANDIR ENLIHASDSE DSAVDEISIW FP 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 176.032 176.000 0.054 0.000 1.003 2 Q CA 0.000 55.835 55.803 0.053 0.000 1.022 2 Q CB 0.000 28.768 28.738 0.050 0.000 1.108 3 R N 0.628 121.152 120.500 0.041 0.000 2.892 3 R HA 0.845 5.185 4.340 -0.000 0.000 0.265 3 R C -1.236 175.083 176.300 0.032 0.000 1.025 3 R CA -0.641 55.483 56.100 0.039 0.000 0.982 3 R CB 2.566 32.888 30.300 0.037 0.000 1.185 3 R HN 0.582 nan 8.270 nan 0.000 0.484 4 T N 0.794 115.371 114.554 0.038 0.000 2.889 4 T HA 0.296 4.646 4.350 -0.000 0.000 0.315 4 T C -1.901 172.852 174.700 0.088 0.000 1.291 4 T CA -0.653 61.471 62.100 0.041 0.000 1.028 4 T CB 1.206 70.057 68.868 -0.028 0.000 1.235 4 T HN 0.231 nan 8.240 nan 0.000 0.491 5 L N 4.857 126.152 121.223 0.119 0.000 2.289 5 L HA 0.820 5.160 4.340 -0.000 0.000 0.285 5 L C -1.200 175.748 176.870 0.131 0.000 1.049 5 L CA -0.419 54.524 54.840 0.172 0.000 0.804 5 L CB 1.216 43.441 42.059 0.277 0.000 1.195 5 L HN 0.523 nan 8.230 nan 0.000 0.428 6 V N 6.266 126.250 119.914 0.117 0.000 2.638 6 V HA 0.459 4.579 4.120 -0.000 0.000 0.306 6 V C -0.196 175.919 176.094 0.035 0.000 1.052 6 V CA -0.612 61.749 62.300 0.101 0.000 0.885 6 V CB 2.311 34.268 31.823 0.223 0.000 0.999 6 V HN 0.612 nan 8.190 nan 0.000 0.424 7 L N 5.466 126.711 121.223 0.036 0.000 2.313 7 L HA 0.574 4.914 4.340 -0.000 0.000 0.283 7 L C -0.664 176.224 176.870 0.030 0.000 1.013 7 L CA -0.703 54.088 54.840 -0.082 0.000 0.816 7 L CB 1.744 43.661 42.059 -0.237 0.000 1.236 7 L HN 0.383 nan 8.230 nan 0.000 0.419 8 I N 3.502 124.104 120.570 0.054 0.000 2.352 8 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 8 I C 0.445 176.673 176.117 0.185 0.000 1.036 8 I CA -0.218 61.142 61.300 0.100 0.000 1.336 8 I CB 0.887 38.927 38.000 0.066 0.000 1.407 8 I HN 0.607 nan 8.210 nan 0.000 0.497 9 K N 7.419 127.922 120.400 0.172 0.000 2.177 9 K HA 0.373 4.692 4.320 -0.000 0.000 0.238 9 K C -1.641 175.109 176.600 0.249 0.000 1.015 9 K CA -1.435 54.944 56.287 0.154 0.000 0.922 9 K CB 0.479 33.095 32.500 0.193 0.000 1.127 9 K HN 0.150 nan 8.250 nan 0.000 0.469 10 P HA -0.197 nan 4.420 nan 0.000 0.219 10 P C 0.421 177.863 177.300 0.236 0.000 1.146 10 P CA 1.327 64.437 63.100 0.018 0.000 0.808 10 P CB 0.064 31.520 31.700 -0.408 0.000 0.779 11 D N -0.571 120.027 120.400 0.330 0.000 2.269 11 D HA -0.059 4.580 4.640 -0.000 0.000 0.208 11 D C 1.703 178.121 176.300 0.196 0.000 0.963 11 D CA 0.981 55.168 54.000 0.312 0.000 0.864 11 D CB -0.901 40.106 40.800 0.344 0.000 0.936 11 D HN 0.091 nan 8.370 nan 0.000 0.505 12 A N 0.288 123.208 122.820 0.166 0.000 1.930 12 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 12 A C 1.937 179.474 177.584 -0.078 0.000 1.175 12 A CA 0.813 52.846 52.037 -0.008 0.000 0.627 12 A CB -0.981 17.942 19.000 -0.128 0.000 0.815 12 A HN 0.192 nan 8.150 nan 0.000 0.443 13 F N -0.176 119.815 119.950 0.067 0.000 2.259 13 F HA -0.023 4.504 4.527 -0.000 0.000 0.298 13 F C 2.315 178.152 175.800 0.062 0.000 1.088 13 F CA 1.378 59.421 58.000 0.071 0.000 1.358 13 F CB -0.273 38.777 39.000 0.083 0.000 1.040 13 F HN 0.311 nan 8.300 nan 0.000 0.505 14 E N 1.064 121.411 120.200 0.246 0.000 2.106 14 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 14 E C 1.613 178.276 176.600 0.105 0.000 0.984 14 E CA 1.402 57.898 56.400 0.160 0.000 0.806 14 E CB -0.102 29.693 29.700 0.158 0.000 0.750 14 E HN 0.286 nan 8.360 nan 0.000 0.458 15 R N -0.446 120.104 120.500 0.084 0.000 2.432 15 R HA 0.283 4.623 4.340 -0.000 0.000 0.260 15 R C -0.281 176.032 176.300 0.023 0.000 0.935 15 R CA 0.603 56.732 56.100 0.048 0.000 1.080 15 R CB 0.389 30.713 30.300 0.041 0.000 1.155 15 R HN -0.039 nan 8.270 nan 0.000 0.531 16 S N 0.817 116.528 115.700 0.018 0.000 3.711 16 S HA -0.131 4.338 4.470 -0.000 0.000 0.374 16 S C 0.340 174.914 174.600 -0.044 0.000 0.969 16 S CA 0.456 58.648 58.200 -0.013 0.000 1.198 16 S CB -1.400 61.805 63.200 0.009 0.000 0.903 16 S HN 0.420 nan 8.310 nan 0.000 0.493 17 L N -0.547 120.629 121.223 -0.079 0.000 3.014 17 L HA 0.177 4.517 4.340 -0.000 0.000 0.263 17 L C 1.764 178.565 176.870 -0.115 0.000 1.207 17 L CA -0.121 54.676 54.840 -0.072 0.000 1.017 17 L CB 0.288 42.321 42.059 -0.043 0.000 1.360 17 L HN 0.349 nan 8.230 nan 0.000 0.560 18 V N 0.608 120.404 119.914 -0.196 0.000 2.237 18 V HA -0.277 3.842 4.120 -0.000 0.000 0.245 18 V C 2.748 178.780 176.094 -0.104 0.000 1.046 18 V CA 2.156 64.314 62.300 -0.236 0.000 1.007 18 V CB -0.675 30.902 31.823 -0.411 0.000 0.638 18 V HN 0.545 nan 8.190 nan 0.000 0.445 19 A N 0.184 122.960 122.820 -0.074 0.000 1.940 19 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 19 A C 2.191 179.763 177.584 -0.019 0.000 1.176 19 A CA 2.201 54.220 52.037 -0.030 0.000 0.631 19 A CB -0.554 18.433 19.000 -0.023 0.000 0.814 19 A HN 0.659 nan 8.150 nan 0.000 0.446 20 E N 0.311 120.494 120.200 -0.029 0.000 2.077 20 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 20 E C 1.644 178.235 176.600 -0.015 0.000 0.989 20 E CA 1.647 58.036 56.400 -0.020 0.000 0.800 20 E CB -0.387 29.299 29.700 -0.022 0.000 0.746 20 E HN 0.650 nan 8.360 nan 0.000 0.452 21 I N -0.077 120.481 120.570 -0.021 0.000 2.193 21 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 21 I C 2.580 178.701 176.117 0.006 0.000 1.084 21 I CA 1.224 62.517 61.300 -0.011 0.000 1.365 21 I CB -0.289 37.703 38.000 -0.013 0.000 1.064 21 I HN 0.185 nan 8.210 nan 0.000 0.410 22 M N 0.382 119.999 119.600 0.029 0.000 2.149 22 M HA -0.135 4.345 4.480 -0.000 0.000 0.261 22 M C 2.346 178.678 176.300 0.053 0.000 1.064 22 M CA 1.962 57.311 55.300 0.082 0.000 1.102 22 M CB -0.873 31.791 32.600 0.106 0.000 1.369 22 M HN 0.403 nan 8.290 nan 0.000 0.408 23 G N 0.061 108.877 108.800 0.026 0.000 2.432 23 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.219 23 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.219 23 G C 1.667 176.569 174.900 0.005 0.000 1.135 23 G CA 0.559 45.669 45.100 0.017 0.000 0.767 23 G HN 0.392 nan 8.290 nan 0.000 0.550 24 R N -0.362 120.135 120.500 -0.004 0.000 2.073 24 R HA 0.126 4.466 4.340 -0.000 0.000 0.229 24 R C 2.526 178.817 176.300 -0.015 0.000 1.120 24 R CA 0.891 56.985 56.100 -0.011 0.000 0.967 24 R CB -0.272 30.020 30.300 -0.014 0.000 0.862 24 R HN 0.386 nan 8.270 nan 0.000 0.436 25 I N 0.401 120.944 120.570 -0.044 0.000 2.252 25 I HA -0.223 3.947 4.170 -0.000 0.000 0.245 25 I C 2.498 178.608 176.117 -0.012 0.000 1.102 25 I CA 1.160 62.412 61.300 -0.079 0.000 1.385 25 I CB -0.256 37.504 38.000 -0.401 0.000 1.064 25 I HN 0.234 nan 8.210 nan 0.000 0.414 26 E N 1.509 121.714 120.200 0.009 0.000 2.038 26 E HA -0.310 4.040 4.350 -0.000 0.000 0.195 26 E C 2.113 178.713 176.600 -0.001 0.000 1.000 26 E CA 1.580 58.007 56.400 0.045 0.000 0.803 26 E CB 0.079 29.816 29.700 0.063 0.000 0.750 26 E HN 0.204 nan 8.360 nan 0.000 0.448 27 K N 0.689 121.082 120.400 -0.011 0.000 2.127 27 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 27 K C 1.860 178.419 176.600 -0.068 0.000 1.047 27 K CA 1.481 57.749 56.287 -0.031 0.000 0.927 27 K CB -0.054 32.433 32.500 -0.022 0.000 0.716 27 K HN -0.050 nan 8.250 nan 0.000 0.450 28 K N -0.025 120.323 120.400 -0.086 0.000 2.505 28 K HA -0.037 4.282 4.320 -0.000 0.000 0.192 28 K C -0.243 176.121 176.600 -0.393 0.000 1.025 28 K CA 0.260 56.433 56.287 -0.189 0.000 1.086 28 K CB 0.120 32.543 32.500 -0.129 0.000 0.840 28 K HN 0.098 nan 8.250 nan 0.000 0.514 29 N N -0.380 118.165 118.700 -0.258 0.000 2.815 29 N HA -0.179 4.561 4.740 -0.000 0.000 0.249 29 N C -1.398 173.920 175.510 -0.320 0.000 1.114 29 N CA 0.515 53.416 53.050 -0.248 0.000 0.717 29 N CB -1.739 36.601 38.487 -0.246 0.000 1.074 29 N HN 0.136 nan 8.380 nan 0.000 0.555 30 F N 0.976 120.908 119.950 -0.030 0.000 2.394 30 F HA 0.390 4.917 4.527 -0.000 0.000 0.340 30 F C 1.166 177.039 175.800 0.123 0.000 1.105 30 F CA -0.405 57.599 58.000 0.005 0.000 1.124 30 F CB 0.968 39.894 39.000 -0.124 0.000 1.145 30 F HN -0.290 nan 8.300 nan 0.000 0.505 31 K N 4.840 125.462 120.400 0.370 0.000 2.206 31 K HA 0.453 4.772 4.320 -0.000 0.000 0.264 31 K C -0.522 176.225 176.600 0.246 0.000 0.967 31 K CA -0.600 55.837 56.287 0.250 0.000 0.844 31 K CB 2.326 34.907 32.500 0.136 0.000 1.099 31 K HN 0.585 nan 8.250 nan 0.000 0.441 32 I N 2.865 123.515 120.570 0.133 0.000 2.517 32 I HA -0.100 4.070 4.170 -0.000 0.000 0.285 32 I C 1.373 177.439 176.117 -0.086 0.000 1.106 32 I CA -0.079 61.169 61.300 -0.087 0.000 1.402 32 I CB 0.620 38.550 38.000 -0.117 0.000 1.399 32 I HN 0.364 nan 8.210 nan 0.000 0.535 33 V N 4.153 123.979 119.914 -0.146 0.000 2.949 33 V HA 0.047 4.167 4.120 -0.000 0.000 0.245 33 V C 0.557 176.516 176.094 -0.225 0.000 1.086 33 V CA 0.707 62.923 62.300 -0.140 0.000 1.097 33 V CB -0.130 31.619 31.823 -0.123 0.000 0.762 33 V HN 0.907 nan 8.190 nan 0.000 0.470 34 S N -0.680 114.817 115.700 -0.339 0.000 2.565 34 S HA 0.737 5.207 4.470 -0.000 0.000 0.274 34 S C -1.067 173.319 174.600 -0.355 0.000 1.144 34 S CA -0.617 57.324 58.200 -0.431 0.000 0.849 34 S CB 2.413 65.147 63.200 -0.776 0.000 1.103 34 S HN 0.148 nan 8.310 nan 0.000 0.455 35 M N 1.536 121.090 119.600 -0.078 0.000 2.365 35 M HA 0.541 5.020 4.480 -0.000 0.000 0.288 35 M C -2.331 174.128 176.300 0.265 0.000 1.152 35 M CA -0.250 55.147 55.300 0.163 0.000 0.948 35 M CB 2.089 34.707 32.600 0.030 0.000 1.729 35 M HN 0.914 nan 8.290 nan 0.000 0.487 36 K N 3.495 124.068 120.400 0.289 0.000 2.427 36 K HA 0.476 4.796 4.320 -0.000 0.000 0.252 36 K C -2.067 174.509 176.600 -0.040 0.000 0.931 36 K CA -0.558 55.741 56.287 0.020 0.000 0.793 36 K CB 1.951 34.321 32.500 -0.217 0.000 1.211 36 K HN 0.643 nan 8.250 nan 0.000 0.426 37 F N 4.001 123.826 119.950 -0.209 0.000 2.404 37 F HA 0.464 4.991 4.527 -0.000 0.000 0.345 37 F C -1.431 174.204 175.800 -0.275 0.000 1.110 37 F CA -0.382 57.548 58.000 -0.117 0.000 1.130 37 F CB 0.627 39.606 39.000 -0.034 0.000 1.129 37 F HN 0.459 nan 8.300 nan 0.000 0.500 38 W N 5.683 126.469 121.300 -0.857 0.000 2.362 38 W HA 0.318 4.978 4.660 -0.000 0.000 0.316 38 W C 1.078 176.932 176.519 -1.108 0.000 1.024 38 W CA -0.534 56.383 57.345 -0.713 0.000 1.270 38 W CB 1.628 30.874 29.460 -0.357 0.000 1.273 38 W HN 0.663 nan 8.180 nan 0.000 0.424 39 S N 1.386 116.682 115.700 -0.673 0.000 2.400 39 S HA -0.141 4.329 4.470 -0.000 0.000 0.232 39 S C 0.588 175.033 174.600 -0.259 0.000 1.025 39 S CA 0.938 58.888 58.200 -0.417 0.000 0.993 39 S CB 0.091 63.265 63.200 -0.043 0.000 0.808 39 S HN 0.488 nan 8.310 nan 0.000 0.478 40 K N 0.286 120.600 120.400 -0.142 0.000 2.592 40 K HA 0.519 4.839 4.320 -0.000 0.000 0.265 40 K C -1.285 175.289 176.600 -0.044 0.000 1.006 40 K CA -0.303 55.916 56.287 -0.113 0.000 0.907 40 K CB 1.299 33.748 32.500 -0.086 0.000 1.309 40 K HN 0.204 nan 8.250 nan 0.000 0.452 41 A N 4.788 127.528 122.820 -0.132 0.000 2.477 41 A HA 0.381 4.701 4.320 -0.000 0.000 0.246 41 A C -2.290 175.169 177.584 -0.208 0.000 1.078 41 A CA -0.910 50.975 52.037 -0.255 0.000 0.770 41 A CB -0.337 18.448 19.000 -0.359 0.000 1.011 41 A HN 0.480 nan 8.150 nan 0.000 0.494 42 P HA 0.105 nan 4.420 nan 0.000 0.268 42 P C 0.788 177.966 177.300 -0.204 0.000 1.204 42 P CA -0.190 62.804 63.100 -0.176 0.000 0.768 42 P CB 0.521 32.120 31.700 -0.169 0.000 0.842 43 R N 3.624 124.043 120.500 -0.136 0.000 2.152 43 R HA -0.186 4.153 4.340 -0.000 0.000 0.232 43 R C 1.329 177.562 176.300 -0.112 0.000 1.117 43 R CA 2.058 58.088 56.100 -0.117 0.000 0.981 43 R CB -0.338 29.915 30.300 -0.078 0.000 0.870 43 R HN 0.582 nan 8.270 nan 0.000 0.451 44 N N -0.085 118.542 118.700 -0.122 0.000 2.188 44 N HA -0.182 4.558 4.740 -0.000 0.000 0.184 44 N C 1.527 176.925 175.510 -0.187 0.000 1.018 44 N CA 0.909 53.891 53.050 -0.113 0.000 0.858 44 N CB -0.291 38.135 38.487 -0.102 0.000 0.989 44 N HN 0.049 nan 8.380 nan 0.000 0.426 45 L N 0.697 121.722 121.223 -0.329 0.000 2.046 45 L HA -0.053 4.287 4.340 -0.000 0.000 0.208 45 L C 2.196 178.812 176.870 -0.424 0.000 1.077 45 L CA 1.112 55.610 54.840 -0.570 0.000 0.747 45 L CB -0.750 40.698 42.059 -1.019 0.000 0.896 45 L HN 0.295 nan 8.230 nan 0.000 0.432 46 I N -0.289 120.130 120.570 -0.252 0.000 2.142 46 I HA -0.266 3.904 4.170 -0.000 0.000 0.240 46 I C 2.428 178.612 176.117 0.111 0.000 1.078 46 I CA 1.348 62.633 61.300 -0.025 0.000 1.343 46 I CB -1.154 36.832 38.000 -0.023 0.000 1.046 46 I HN 0.413 nan 8.210 nan 0.000 0.405 47 E N 0.188 120.430 120.200 0.070 0.000 2.110 47 E HA -0.242 4.108 4.350 -0.000 0.000 0.193 47 E C 2.135 178.864 176.600 0.215 0.000 0.988 47 E CA 0.802 57.340 56.400 0.230 0.000 0.804 47 E CB -0.123 29.714 29.700 0.229 0.000 0.745 47 E HN 0.494 nan 8.360 nan 0.000 0.458 48 Q N 0.284 120.115 119.800 0.052 0.000 2.020 48 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 48 Q C 2.131 178.140 176.000 0.014 0.000 0.982 48 Q CA 1.788 57.588 55.803 -0.005 0.000 0.838 48 Q CB -0.750 27.914 28.738 -0.123 0.000 0.899 48 Q HN 0.491 nan 8.270 nan 0.000 0.423 49 H N -0.812 118.185 119.070 -0.121 0.000 2.390 49 H HA -0.163 4.393 4.556 -0.000 0.000 0.298 49 H C 0.562 175.775 175.328 -0.191 0.000 1.106 49 H CA 1.712 57.657 56.048 -0.171 0.000 1.297 49 H CB -0.073 29.581 29.762 -0.179 0.000 1.375 49 H HN 0.246 nan 8.280 nan 0.000 0.509 50 Y N 0.755 121.157 120.300 0.171 0.000 2.658 50 Y HA 0.108 4.658 4.550 -0.000 0.000 0.276 50 Y C 1.782 177.917 175.900 0.391 0.000 1.167 50 Y CA -0.328 57.934 58.100 0.269 0.000 1.230 50 Y CB 0.287 38.912 38.460 0.274 0.000 1.144 50 Y HN 0.310 nan 8.280 nan 0.000 0.529 51 K N 0.205 120.790 120.400 0.307 0.000 2.113 51 K HA -0.261 4.059 4.320 -0.000 0.000 0.208 51 K C 0.868 177.522 176.600 0.091 0.000 1.047 51 K CA 2.209 58.600 56.287 0.174 0.000 0.928 51 K CB -0.363 32.175 32.500 0.065 0.000 0.716 51 K HN 0.437 nan 8.250 nan 0.000 0.446 52 E N 0.283 120.543 120.200 0.100 0.000 2.396 52 E HA -0.152 4.197 4.350 -0.000 0.000 0.200 52 E C 1.267 177.795 176.600 -0.121 0.000 1.023 52 E CA 0.743 57.123 56.400 -0.033 0.000 0.857 52 E CB -0.145 29.512 29.700 -0.071 0.000 0.775 52 E HN 0.552 nan 8.360 nan 0.000 0.525 53 H N -0.520 118.626 119.070 0.126 0.000 2.652 53 H HA 0.127 4.683 4.556 -0.000 0.000 0.274 53 H C 1.958 177.184 175.328 -0.171 0.000 1.021 53 H CA 0.669 56.800 56.048 0.139 0.000 1.187 53 H CB 0.656 30.685 29.762 0.445 0.000 1.505 53 H HN 0.160 nan 8.280 nan 0.000 0.530 54 S N 0.747 116.167 115.700 -0.466 0.000 2.462 54 S HA -0.129 4.341 4.470 -0.000 0.000 0.243 54 S C 1.238 175.424 174.600 -0.688 0.000 1.003 54 S CA 1.023 58.495 58.200 -1.213 0.000 0.970 54 S CB 0.010 62.730 63.200 -0.800 0.000 0.762 54 S HN 0.350 nan 8.310 nan 0.000 0.510 55 E N 0.765 120.747 120.200 -0.362 0.000 2.465 55 E HA 0.211 4.561 4.350 -0.000 0.000 0.195 55 E C -0.124 176.356 176.600 -0.199 0.000 1.028 55 E CA -0.011 56.247 56.400 -0.236 0.000 0.899 55 E CB 0.062 29.662 29.700 -0.166 0.000 1.032 55 E HN 0.604 nan 8.360 nan 0.000 0.468 56 Q N 0.414 120.056 119.800 -0.263 0.000 2.214 56 Q HA 0.229 4.569 4.340 -0.000 0.000 0.251 56 Q C 1.328 177.139 176.000 -0.316 0.000 0.936 56 Q CA -0.218 55.361 55.803 -0.372 0.000 0.894 56 Q CB 1.442 29.674 28.738 -0.844 0.000 1.252 56 Q HN 0.011 nan 8.270 nan 0.000 0.448 57 S N 0.478 116.054 115.700 -0.207 0.000 2.400 57 S HA -0.223 4.247 4.470 -0.000 0.000 0.232 57 S C 1.626 176.222 174.600 -0.007 0.000 1.025 57 S CA 1.886 60.052 58.200 -0.057 0.000 0.993 57 S CB -0.646 62.569 63.200 0.025 0.000 0.808 57 S HN 0.716 nan 8.310 nan 0.000 0.478 58 Y N -0.658 119.687 120.300 0.076 0.000 2.517 58 Y HA 0.384 4.934 4.550 -0.000 0.000 0.281 58 Y C 1.863 177.789 175.900 0.042 0.000 1.125 58 Y CA -0.901 57.219 58.100 0.034 0.000 1.283 58 Y CB -0.970 37.486 38.460 -0.007 0.000 1.042 58 Y HN 0.155 nan 8.280 nan 0.000 0.547 59 F N 2.429 122.250 119.950 -0.216 0.000 2.085 59 F HA -0.370 4.157 4.527 -0.000 0.000 0.299 59 F C 1.929 177.725 175.800 -0.007 0.000 1.096 59 F CA 2.323 60.269 58.000 -0.090 0.000 1.227 59 F CB -0.329 38.593 39.000 -0.130 0.000 0.983 59 F HN 0.096 nan 8.300 nan 0.000 0.482 60 N N 0.401 119.126 118.700 0.042 0.000 2.216 60 N HA -0.147 4.593 4.740 -0.000 0.000 0.183 60 N C 1.447 176.912 175.510 -0.074 0.000 1.017 60 N CA 1.493 54.520 53.050 -0.039 0.000 0.861 60 N CB -0.561 37.965 38.487 0.066 0.000 0.986 60 N HN 0.388 nan 8.380 nan 0.000 0.428 61 D N 0.909 121.301 120.400 -0.015 0.000 2.097 61 D HA -0.112 4.527 4.640 -0.000 0.000 0.197 61 D C 2.094 178.387 176.300 -0.011 0.000 0.984 61 D CA 0.339 54.340 54.000 0.000 0.000 0.826 61 D CB -0.430 40.385 40.800 0.024 0.000 0.973 61 D HN 0.110 nan 8.370 nan 0.000 0.460 62 L N 0.877 122.071 121.223 -0.048 0.000 2.021 62 L HA -0.232 4.108 4.340 -0.000 0.000 0.215 62 L C 2.229 179.020 176.870 -0.131 0.000 1.074 62 L CA 1.763 56.536 54.840 -0.111 0.000 0.760 62 L CB -0.611 41.306 42.059 -0.236 0.000 0.889 62 L HN 0.057 nan 8.230 nan 0.000 0.433 63 C N -0.527 118.614 119.300 -0.264 0.000 2.466 63 C HA -0.085 4.375 4.460 -0.000 0.000 0.278 63 C C 2.367 177.285 174.990 -0.120 0.000 1.288 63 C CA 0.531 59.404 59.018 -0.242 0.000 1.722 63 C CB -1.077 26.434 27.740 -0.382 0.000 2.017 63 C HN 0.596 nan 8.230 nan 0.000 0.488 64 D N 0.247 120.604 120.400 -0.073 0.000 2.123 64 D HA -0.160 4.480 4.640 -0.000 0.000 0.196 64 D C 1.738 178.043 176.300 0.009 0.000 0.992 64 D CA 1.258 55.243 54.000 -0.026 0.000 0.833 64 D CB -0.524 40.279 40.800 0.005 0.000 0.954 64 D HN 0.579 nan 8.370 nan 0.000 0.455 65 F N 0.896 120.794 119.950 -0.087 0.000 2.134 65 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 65 F C 2.106 177.869 175.800 -0.061 0.000 1.097 65 F CA 1.048 59.008 58.000 -0.067 0.000 1.264 65 F CB -0.036 38.920 39.000 -0.072 0.000 1.001 65 F HN -0.189 nan 8.300 nan 0.000 0.479 66 M N 0.842 120.247 119.600 -0.325 0.000 2.632 66 M HA -0.022 4.458 4.480 -0.000 0.000 0.256 66 M C 1.740 177.848 176.300 -0.320 0.000 1.080 66 M CA 0.947 56.007 55.300 -0.399 0.000 1.084 66 M CB -1.167 31.357 32.600 -0.127 0.000 1.439 66 M HN 0.359 nan 8.290 nan 0.000 0.509 67 V N -3.245 116.518 119.914 -0.252 0.000 3.605 67 V HA 0.147 4.267 4.120 -0.000 0.000 0.284 67 V C 1.839 177.825 176.094 -0.180 0.000 1.386 67 V CA 0.741 62.924 62.300 -0.195 0.000 1.053 67 V CB -0.506 31.236 31.823 -0.134 0.000 0.857 67 V HN 0.399 nan 8.190 nan 0.000 0.436 68 S N 0.341 115.921 115.700 -0.201 0.000 2.547 68 S HA 0.420 4.890 4.470 -0.000 0.000 0.235 68 S C 0.976 175.495 174.600 -0.134 0.000 0.980 68 S CA 0.842 58.967 58.200 -0.124 0.000 0.941 68 S CB -0.412 62.758 63.200 -0.051 0.000 0.763 68 S HN 1.406 nan 8.310 nan 0.000 0.532 69 G N 0.070 108.742 108.800 -0.212 0.000 2.548 69 G HA2 0.541 4.501 3.960 -0.000 0.000 0.301 69 G HA3 0.541 4.501 3.960 -0.000 0.000 0.301 69 G C -3.550 171.153 174.900 -0.329 0.000 1.349 69 G CA -1.243 43.733 45.100 -0.206 0.000 0.792 69 G HN 0.054 nan 8.290 nan 0.000 0.481 70 P HA 0.534 nan 4.420 nan 0.000 0.271 70 P C -0.449 176.355 177.300 -0.828 0.000 1.244 70 P CA -0.059 62.553 63.100 -0.812 0.000 0.793 70 P CB 0.721 31.704 31.700 -1.195 0.000 0.984 71 I N 0.184 120.368 120.570 -0.643 0.000 2.841 71 I HA 0.364 4.534 4.170 -0.000 0.000 0.298 71 I C -0.736 175.410 176.117 0.048 0.000 1.304 71 I CA -0.629 60.564 61.300 -0.179 0.000 1.019 71 I CB 2.159 40.011 38.000 -0.248 0.000 1.282 71 I HN 0.111 nan 8.210 nan 0.000 0.432 72 I N 3.696 124.416 120.570 0.251 0.000 2.418 72 I HA 0.271 4.441 4.170 -0.000 0.000 0.287 72 I C -0.178 175.973 176.117 0.057 0.000 1.008 72 I CA -0.413 61.041 61.300 0.258 0.000 1.104 72 I CB 2.097 40.317 38.000 0.366 0.000 1.264 72 I HN 0.535 nan 8.210 nan 0.000 0.438 73 S N 7.523 123.253 115.700 0.050 0.000 2.457 73 S HA 0.766 5.236 4.470 -0.000 0.000 0.289 73 S C -0.640 174.065 174.600 0.175 0.000 1.163 73 S CA -0.596 57.537 58.200 -0.112 0.000 1.078 73 S CB 0.834 63.855 63.200 -0.299 0.000 0.987 73 S HN 0.457 nan 8.310 nan 0.000 0.482 74 I N 2.533 123.156 120.570 0.087 0.000 2.499 74 I HA 0.346 4.516 4.170 -0.000 0.000 0.288 74 I C -0.890 175.180 176.117 -0.077 0.000 1.048 74 I CA -1.254 60.027 61.300 -0.032 0.000 1.062 74 I CB 2.246 40.055 38.000 -0.317 0.000 1.238 74 I HN 0.351 nan 8.210 nan 0.000 0.426 75 V N 6.350 126.165 119.914 -0.165 0.000 2.385 75 V HA 0.257 4.377 4.120 -0.000 0.000 0.269 75 V C -0.546 175.397 176.094 -0.252 0.000 1.043 75 V CA -0.204 62.009 62.300 -0.146 0.000 0.906 75 V CB 0.289 31.991 31.823 -0.202 0.000 0.995 75 V HN 0.444 nan 8.190 nan 0.000 0.467 76 Y N 3.068 123.348 120.300 -0.034 0.000 2.387 76 Y HA 0.560 5.110 4.550 -0.000 0.000 0.330 76 Y C 0.427 176.307 175.900 -0.033 0.000 1.133 76 Y CA -0.434 57.642 58.100 -0.040 0.000 1.152 76 Y CB 1.732 40.124 38.460 -0.113 0.000 1.215 76 Y HN 0.619 nan 8.280 nan 0.000 0.466 77 E N 1.506 121.853 120.200 0.244 0.000 2.275 77 E HA 0.693 5.043 4.350 -0.000 0.000 0.270 77 E C -1.090 175.697 176.600 0.312 0.000 0.882 77 E CA -0.673 55.838 56.400 0.185 0.000 0.758 77 E CB 1.887 31.655 29.700 0.113 0.000 1.195 77 E HN 0.853 nan 8.360 nan 0.000 0.419 78 G N 1.416 110.397 108.800 0.300 0.000 2.387 78 G HA2 0.157 4.117 3.960 -0.000 0.000 0.294 78 G HA3 0.157 4.117 3.960 -0.000 0.000 0.294 78 G C -1.011 174.052 174.900 0.271 0.000 1.509 78 G CA -0.783 44.532 45.100 0.358 0.000 0.806 78 G HN 0.348 nan 8.290 nan 0.000 0.546 79 T N 2.073 116.733 114.554 0.177 0.000 2.708 79 T HA 0.305 4.655 4.350 -0.000 0.000 0.271 79 T C 0.152 174.959 174.700 0.178 0.000 0.985 79 T CA 1.489 63.666 62.100 0.128 0.000 1.229 79 T CB 0.011 68.919 68.868 0.067 0.000 0.934 79 T HN 0.685 nan 8.240 nan 0.000 0.522 80 D N 1.135 121.616 120.400 0.134 0.000 3.017 80 D HA -0.201 4.438 4.640 -0.000 0.000 0.220 80 D C 1.283 177.647 176.300 0.108 0.000 1.141 80 D CA 0.857 54.922 54.000 0.108 0.000 0.848 80 D CB -1.341 39.519 40.800 0.099 0.000 1.102 80 D HN 0.708 nan 8.370 nan 0.000 0.427 81 A N -0.125 122.746 122.820 0.084 0.000 1.997 81 A HA -0.207 4.112 4.320 -0.000 0.000 0.221 81 A C 2.367 179.791 177.584 -0.266 0.000 1.172 81 A CA 1.674 53.571 52.037 -0.233 0.000 0.645 81 A CB -0.337 18.517 19.000 -0.244 0.000 0.813 81 A HN 0.535 nan 8.150 nan 0.000 0.454 82 I N -0.074 120.435 120.570 -0.102 0.000 2.235 82 I HA -0.191 3.979 4.170 -0.000 0.000 0.241 82 I C 2.927 179.000 176.117 -0.072 0.000 1.085 82 I CA 1.461 62.709 61.300 -0.087 0.000 1.378 82 I CB -0.316 37.665 38.000 -0.032 0.000 1.076 82 I HN 0.506 nan 8.210 nan 0.000 0.415 83 S N 0.883 116.565 115.700 -0.029 0.000 2.357 83 S HA -0.130 4.340 4.470 -0.000 0.000 0.221 83 S C 1.994 176.590 174.600 -0.007 0.000 1.031 83 S CA 0.674 58.868 58.200 -0.011 0.000 0.982 83 S CB -0.394 62.813 63.200 0.011 0.000 0.853 83 S HN 0.279 nan 8.310 nan 0.000 0.458 84 K N 1.091 121.504 120.400 0.023 0.000 2.020 84 K HA -0.025 4.295 4.320 -0.000 0.000 0.212 84 K C 2.076 178.686 176.600 0.015 0.000 1.050 84 K CA 2.032 58.373 56.287 0.090 0.000 0.929 84 K CB -0.533 32.156 32.500 0.314 0.000 0.714 84 K HN 0.409 nan 8.250 nan 0.000 0.443 85 I N 0.671 121.140 120.570 -0.169 0.000 2.315 85 I HA -0.242 3.928 4.170 -0.000 0.000 0.248 85 I C 2.391 178.436 176.117 -0.120 0.000 1.117 85 I CA 0.799 61.966 61.300 -0.222 0.000 1.404 85 I CB -0.109 37.635 38.000 -0.427 0.000 1.071 85 I HN 0.119 nan 8.210 nan 0.000 0.419 86 R N 0.931 121.374 120.500 -0.095 0.000 2.105 86 R HA -0.132 4.208 4.340 -0.000 0.000 0.239 86 R C 2.324 178.604 176.300 -0.032 0.000 1.135 86 R CA 1.343 57.406 56.100 -0.061 0.000 0.967 86 R CB -0.577 29.697 30.300 -0.043 0.000 0.861 86 R HN 0.455 nan 8.270 nan 0.000 0.442 87 R N 0.381 120.871 120.500 -0.017 0.000 2.073 87 R HA -0.043 4.297 4.340 -0.000 0.000 0.234 87 R C 2.539 178.837 176.300 -0.003 0.000 1.134 87 R CA 1.042 57.141 56.100 -0.001 0.000 0.952 87 R CB -0.609 29.700 30.300 0.014 0.000 0.850 87 R HN 0.183 nan 8.270 nan 0.000 0.433 88 L N 1.150 122.372 121.223 -0.002 0.000 2.013 88 L HA -0.293 4.047 4.340 -0.000 0.000 0.212 88 L C 2.950 179.810 176.870 -0.016 0.000 1.073 88 L CA 1.755 56.593 54.840 -0.004 0.000 0.753 88 L CB -0.686 41.370 42.059 -0.006 0.000 0.890 88 L HN 0.407 nan 8.230 nan 0.000 0.432 89 Q N 0.033 119.815 119.800 -0.030 0.000 2.077 89 Q HA -0.094 4.246 4.340 -0.000 0.000 0.206 89 Q C 0.859 176.852 176.000 -0.011 0.000 0.989 89 Q CA 1.234 57.022 55.803 -0.025 0.000 0.853 89 Q CB 0.041 28.757 28.738 -0.038 0.000 0.907 89 Q HN 0.550 nan 8.270 nan 0.000 0.418 90 G N 0.993 109.788 108.800 -0.009 0.000 2.730 90 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.686 90 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.686 90 G C -0.841 174.059 174.900 0.001 0.000 1.343 90 G CA -0.206 44.893 45.100 -0.003 0.000 0.826 90 G HN 0.509 nan 8.290 nan 0.000 0.582 91 N N -0.352 118.350 118.700 0.002 0.000 2.416 91 N HA 0.129 4.868 4.740 -0.000 0.000 0.246 91 N C 1.932 177.443 175.510 0.001 0.000 1.260 91 N CA 0.839 53.891 53.050 0.005 0.000 0.897 91 N CB 0.583 39.072 38.487 0.003 0.000 1.110 91 N HN 0.622 nan 8.380 nan 0.000 0.439 92 T N 0.788 115.344 114.554 0.003 0.000 2.821 92 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 92 T C 0.890 175.573 174.700 -0.029 0.000 1.046 92 T CA 0.630 62.724 62.100 -0.011 0.000 1.139 92 T CB -0.214 68.645 68.868 -0.015 0.000 0.871 92 T HN 0.470 nan 8.240 nan 0.000 0.454 93 N N 2.473 121.159 118.700 -0.023 0.000 2.420 93 N HA 0.091 4.830 4.740 -0.000 0.000 0.262 93 N C -1.753 173.743 175.510 -0.023 0.000 1.144 93 N CA -2.041 50.993 53.050 -0.028 0.000 0.952 93 N CB 1.595 40.072 38.487 -0.018 0.000 1.081 93 N HN 0.060 nan 8.380 nan 0.000 0.480 94 P HA -0.122 nan 4.420 nan 0.000 0.223 94 P C 1.009 178.299 177.300 -0.018 0.000 1.144 94 P CA 0.982 64.067 63.100 -0.025 0.000 0.783 94 P CB 0.397 32.078 31.700 -0.032 0.000 0.771 95 L N -1.896 119.318 121.223 -0.016 0.000 2.591 95 L HA 0.194 4.534 4.340 -0.000 0.000 0.228 95 L C 2.024 178.890 176.870 -0.007 0.000 1.133 95 L CA 0.501 55.334 54.840 -0.011 0.000 0.880 95 L CB -0.336 41.717 42.059 -0.010 0.000 1.033 95 L HN -0.025 nan 8.230 nan 0.000 0.450 96 A N -1.226 121.590 122.820 -0.007 0.000 2.027 96 A HA 0.126 4.446 4.320 -0.000 0.000 0.196 96 A C 1.066 178.648 177.584 -0.003 0.000 1.573 96 A CA 0.198 52.233 52.037 -0.003 0.000 1.097 96 A CB 0.148 19.147 19.000 -0.001 0.000 1.196 96 A HN 0.258 nan 8.150 nan 0.000 0.462 97 S N 1.075 116.773 115.700 -0.005 0.000 2.546 97 S HA 0.515 4.985 4.470 -0.000 0.000 0.290 97 S C 0.378 174.976 174.600 -0.003 0.000 1.290 97 S CA 0.026 58.224 58.200 -0.004 0.000 1.069 97 S CB 0.692 63.889 63.200 -0.006 0.000 0.846 97 S HN 1.285 nan 8.310 nan 0.000 0.495 98 A N 4.356 127.174 122.820 -0.002 0.000 2.340 98 A HA 0.645 4.965 4.320 -0.000 0.000 0.268 98 A C -2.396 175.187 177.584 -0.003 0.000 1.100 98 A CA -2.011 50.025 52.037 -0.002 0.000 0.803 98 A CB -0.425 18.575 19.000 -0.000 0.000 1.043 98 A HN 0.695 nan 8.150 nan 0.000 0.488 99 P HA 0.290 nan 4.420 nan 0.000 0.265 99 P C 1.012 178.310 177.300 -0.003 0.000 1.193 99 P CA 1.807 64.905 63.100 -0.003 0.000 0.765 99 P CB 0.778 32.476 31.700 -0.003 0.000 0.823 100 G N 1.248 110.046 108.800 -0.003 0.000 2.238 100 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 100 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 100 G C 0.307 175.205 174.900 -0.003 0.000 0.996 100 G CA 0.247 45.346 45.100 -0.003 0.000 0.632 100 G HN 0.818 nan 8.290 nan 0.000 0.503 101 T N -1.085 113.467 114.554 -0.003 0.000 2.944 101 T HA 0.744 5.094 4.350 -0.000 0.000 0.284 101 T C 1.678 176.376 174.700 -0.005 0.000 1.010 101 T CA -0.176 61.922 62.100 -0.004 0.000 1.025 101 T CB 1.826 70.692 68.868 -0.003 0.000 1.079 101 T HN 0.197 nan 8.240 nan 0.000 0.516 102 I N 0.290 120.856 120.570 -0.006 0.000 2.127 102 I HA -0.147 4.023 4.170 -0.000 0.000 0.241 102 I C 3.059 179.174 176.117 -0.003 0.000 1.075 102 I CA 1.357 62.654 61.300 -0.005 0.000 1.334 102 I CB -0.338 37.659 38.000 -0.006 0.000 1.040 102 I HN 0.640 nan 8.210 nan 0.000 0.405 103 R N 0.560 121.059 120.500 -0.002 0.000 2.115 103 R HA -0.055 4.285 4.340 -0.000 0.000 0.230 103 R C 2.415 178.711 176.300 -0.005 0.000 1.111 103 R CA 1.250 57.349 56.100 -0.002 0.000 0.976 103 R CB -0.604 29.695 30.300 -0.002 0.000 0.870 103 R HN 0.458 nan 8.270 nan 0.000 0.445 104 G N 0.621 109.418 108.800 -0.005 0.000 2.408 104 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.217 104 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.217 104 G C 0.814 175.710 174.900 -0.005 0.000 1.150 104 G CA 0.898 45.995 45.100 -0.005 0.000 0.776 104 G HN 0.205 nan 8.290 nan 0.000 0.542 105 D N -0.064 120.333 120.400 -0.005 0.000 2.183 105 D HA 0.073 4.713 4.640 -0.000 0.000 0.205 105 D C 2.399 178.696 176.300 -0.005 0.000 0.962 105 D CA 0.595 54.593 54.000 -0.005 0.000 0.849 105 D CB 0.197 40.994 40.800 -0.005 0.000 0.978 105 D HN 0.363 nan 8.370 nan 0.000 0.488 106 L N -0.684 120.537 121.223 -0.004 0.000 2.803 106 L HA 0.390 4.730 4.340 -0.000 0.000 0.246 106 L C 0.790 177.659 176.870 -0.002 0.000 1.100 106 L CA -0.172 54.667 54.840 -0.002 0.000 0.919 106 L CB 0.458 42.516 42.059 -0.002 0.000 1.285 106 L HN -0.187 nan 8.230 nan 0.000 0.522 107 A N 0.436 123.253 122.820 -0.005 0.000 2.295 107 A HA 0.555 4.875 4.320 -0.000 0.000 0.318 107 A C -0.108 177.465 177.584 -0.018 0.000 1.134 107 A CA -0.104 51.926 52.037 -0.011 0.000 0.827 107 A CB 0.697 19.690 19.000 -0.011 0.000 1.136 107 A HN 0.188 nan 8.150 nan 0.000 0.493 108 N N 0.281 118.964 118.700 -0.028 0.000 2.545 108 N HA 0.167 4.906 4.740 -0.000 0.000 0.283 108 N C -1.593 173.889 175.510 -0.046 0.000 1.596 108 N CA -0.081 52.950 53.050 -0.031 0.000 0.862 108 N CB 0.598 39.071 38.487 -0.023 0.000 1.422 108 N HN 0.743 nan 8.380 nan 0.000 0.489 109 D N -0.275 120.088 120.400 -0.063 0.000 2.706 109 D HA 0.054 4.694 4.640 -0.000 0.000 0.227 109 D C 0.299 176.534 176.300 -0.109 0.000 1.233 109 D CA -0.459 53.486 54.000 -0.091 0.000 0.768 109 D CB 1.383 42.112 40.800 -0.119 0.000 1.490 109 D HN -0.002 nan 8.370 nan 0.000 0.458 110 I N 3.258 123.754 120.570 -0.122 0.000 2.315 110 I HA -0.057 4.113 4.170 -0.000 0.000 0.248 110 I C 2.271 178.276 176.117 -0.188 0.000 1.117 110 I CA 1.479 62.697 61.300 -0.137 0.000 1.404 110 I CB -0.037 37.880 38.000 -0.138 0.000 1.071 110 I HN 0.460 nan 8.210 nan 0.000 0.419 111 R N 0.382 120.736 120.500 -0.243 0.000 2.123 111 R HA 0.135 4.475 4.340 -0.000 0.000 0.209 111 R C 0.578 176.610 176.300 -0.446 0.000 1.078 111 R CA 0.250 56.149 56.100 -0.336 0.000 1.028 111 R CB -0.026 30.047 30.300 -0.379 0.000 0.939 111 R HN 0.280 nan 8.270 nan 0.000 0.463 112 E N 2.154 122.066 120.200 -0.479 0.000 1.852 112 E HA 0.010 4.359 4.350 -0.000 0.000 0.276 112 E C -0.797 175.723 176.600 -0.133 0.000 1.163 112 E CA -0.194 55.940 56.400 -0.444 0.000 1.117 112 E CB 0.376 29.843 29.700 -0.389 0.000 1.124 112 E HN 0.463 nan 8.360 nan 0.000 0.458 113 N N 2.487 121.163 118.700 -0.040 0.000 2.235 113 N HA 0.119 4.858 4.740 -0.000 0.000 0.231 113 N C 0.721 176.272 175.510 0.069 0.000 1.177 113 N CA -0.298 52.757 53.050 0.009 0.000 0.874 113 N CB 0.278 38.761 38.487 -0.007 0.000 1.097 113 N HN 0.359 nan 8.380 nan 0.000 0.518 114 L N -1.839 119.458 121.223 0.124 0.000 3.737 114 L HA -0.272 4.068 4.340 -0.000 0.000 0.370 114 L C -0.034 176.906 176.870 0.116 0.000 0.709 114 L CA 1.568 56.478 54.840 0.117 0.000 2.983 114 L CB -0.952 41.141 42.059 0.058 0.000 0.704 114 L HN 0.454 nan 8.230 nan 0.000 0.728 115 I N -1.075 119.563 120.570 0.114 0.000 2.656 115 I HA 0.438 4.608 4.170 -0.000 0.000 0.292 115 I C -0.528 175.683 176.117 0.157 0.000 1.144 115 I CA -0.673 60.691 61.300 0.106 0.000 1.038 115 I CB 1.874 39.905 38.000 0.052 0.000 1.244 115 I HN 0.157 nan 8.210 nan 0.000 0.420 116 H N 6.483 125.600 119.070 0.078 0.000 2.499 116 H HA 0.874 5.430 4.556 -0.000 0.000 0.340 116 H C -1.288 174.088 175.328 0.080 0.000 1.148 116 H CA -0.168 55.946 56.048 0.110 0.000 1.215 116 H CB 1.849 31.698 29.762 0.145 0.000 1.529 116 H HN 0.723 nan 8.280 nan 0.000 0.510 117 A N 3.043 125.354 122.820 -0.848 0.000 2.486 117 A HA 0.485 4.805 4.320 -0.000 0.000 0.300 117 A C -0.646 176.543 177.584 -0.658 0.000 1.048 117 A CA -0.753 50.929 52.037 -0.591 0.000 0.696 117 A CB 1.263 20.115 19.000 -0.247 0.000 1.278 117 A HN 0.750 nan 8.150 nan 0.000 0.405 118 S N 0.523 116.051 115.700 -0.286 0.000 2.563 118 S HA 0.152 4.622 4.470 -0.000 0.000 0.284 118 S C 0.719 175.290 174.600 -0.048 0.000 1.331 118 S CA 0.879 59.046 58.200 -0.055 0.000 1.047 118 S CB 0.521 63.745 63.200 0.040 0.000 0.859 118 S HN 0.815 nan 8.310 nan 0.000 0.514 119 D N -0.469 119.942 120.400 0.020 0.000 2.389 119 D HA 0.145 4.785 4.640 -0.000 0.000 0.206 119 D C 0.487 176.801 176.300 0.023 0.000 1.055 119 D CA 0.036 54.051 54.000 0.025 0.000 0.856 119 D CB 0.167 41.005 40.800 0.063 0.000 0.957 119 D HN 0.416 nan 8.370 nan 0.000 0.509 120 S N -1.491 114.225 115.700 0.028 0.000 2.611 120 S HA 0.244 4.714 4.470 -0.000 0.000 0.268 120 S C 0.330 174.948 174.600 0.030 0.000 1.156 120 S CA -0.919 57.297 58.200 0.026 0.000 0.817 120 S CB 1.174 64.391 63.200 0.029 0.000 1.122 120 S HN -0.088 nan 8.310 nan 0.000 0.466 121 E N 0.621 120.838 120.200 0.028 0.000 2.118 121 E HA -0.177 4.173 4.350 -0.000 0.000 0.195 121 E C 0.696 177.318 176.600 0.036 0.000 0.992 121 E CA 1.578 57.997 56.400 0.032 0.000 0.804 121 E CB -0.283 29.433 29.700 0.028 0.000 0.741 121 E HN 0.576 nan 8.360 nan 0.000 0.458 122 D N 0.883 121.302 120.400 0.032 0.000 2.212 122 D HA -0.161 4.479 4.640 -0.000 0.000 0.197 122 D C 2.193 178.518 176.300 0.041 0.000 1.004 122 D CA 2.086 56.105 54.000 0.031 0.000 0.864 122 D CB -0.510 40.305 40.800 0.025 0.000 1.027 122 D HN 0.101 nan 8.370 nan 0.000 0.455 123 S N 0.662 116.389 115.700 0.045 0.000 2.447 123 S HA -0.037 4.433 4.470 -0.000 0.000 0.233 123 S C 2.065 176.716 174.600 0.085 0.000 1.006 123 S CA 0.972 59.205 58.200 0.055 0.000 0.957 123 S CB -0.333 62.903 63.200 0.059 0.000 0.773 123 S HN 0.379 nan 8.310 nan 0.000 0.507 124 A N 1.815 124.683 122.820 0.079 0.000 1.917 124 A HA -0.060 4.260 4.320 -0.000 0.000 0.219 124 A C 2.359 180.010 177.584 0.111 0.000 1.182 124 A CA 2.009 54.103 52.037 0.094 0.000 0.633 124 A CB -0.996 18.044 19.000 0.065 0.000 0.819 124 A HN 0.443 nan 8.150 nan 0.000 0.448 125 V N 0.111 120.077 119.914 0.087 0.000 2.535 125 V HA -0.142 3.978 4.120 -0.000 0.000 0.246 125 V C 2.052 178.202 176.094 0.093 0.000 1.045 125 V CA 1.689 64.042 62.300 0.088 0.000 1.058 125 V CB -0.854 31.006 31.823 0.062 0.000 0.689 125 V HN 0.434 nan 8.190 nan 0.000 0.461 126 D N 0.836 121.280 120.400 0.074 0.000 2.103 126 D HA -0.200 4.440 4.640 -0.000 0.000 0.190 126 D C 2.196 178.552 176.300 0.094 0.000 0.997 126 D CA 1.789 55.823 54.000 0.057 0.000 0.833 126 D CB -0.193 40.623 40.800 0.028 0.000 0.961 126 D HN 0.567 nan 8.370 nan 0.000 0.447 127 E N 0.049 120.339 120.200 0.151 0.000 2.106 127 E HA -0.079 4.271 4.350 -0.000 0.000 0.192 127 E C 2.405 179.260 176.600 0.425 0.000 0.984 127 E CA 0.324 56.905 56.400 0.302 0.000 0.806 127 E CB -0.025 29.884 29.700 0.348 0.000 0.750 127 E HN 0.291 nan 8.360 nan 0.000 0.458 128 I N 1.351 122.120 120.570 0.333 0.000 2.315 128 I HA -0.265 3.904 4.170 -0.000 0.000 0.248 128 I C 2.677 179.004 176.117 0.351 0.000 1.117 128 I CA 1.266 62.807 61.300 0.401 0.000 1.404 128 I CB -0.238 37.930 38.000 0.280 0.000 1.071 128 I HN 0.121 nan 8.210 nan 0.000 0.419 129 S N 0.966 116.791 115.700 0.207 0.000 2.402 129 S HA -0.111 4.359 4.470 -0.000 0.000 0.229 129 S C 1.991 176.629 174.600 0.063 0.000 1.021 129 S CA 0.814 59.094 58.200 0.134 0.000 0.974 129 S CB -0.705 62.542 63.200 0.079 0.000 0.800 129 S HN 0.411 nan 8.310 nan 0.000 0.484 130 I N -0.495 120.072 120.570 -0.005 0.000 2.179 130 I HA -0.102 4.067 4.170 -0.000 0.000 0.242 130 I C 2.227 178.124 176.117 -0.366 0.000 1.088 130 I CA 1.506 62.656 61.300 -0.250 0.000 1.357 130 I CB -0.330 37.410 38.000 -0.433 0.000 1.051 130 I HN 0.362 nan 8.210 nan 0.000 0.409 131 W N -0.526 120.729 121.300 -0.075 0.000 2.812 131 W HA 0.125 4.785 4.660 -0.000 0.000 0.263 131 W C 0.116 176.327 176.519 -0.512 0.000 1.284 131 W CA -0.148 57.019 57.345 -0.297 0.000 1.430 131 W CB 0.223 29.429 29.460 -0.424 0.000 1.088 131 W HN -0.152 nan 8.180 nan 0.000 0.623 132 F N 0.962 121.089 119.950 0.295 0.000 2.810 132 F HA 0.386 4.913 4.527 -0.000 0.000 0.373 132 F C -2.547 173.323 175.800 0.118 0.000 1.174 132 F CA -2.221 55.896 58.000 0.196 0.000 1.141 132 F CB 0.523 39.626 39.000 0.172 0.000 1.420 132 F HN -0.366 nan 8.300 nan 0.000 0.518 133 P HA 0.000 nan 4.420 nan 0.000 0.216 133 P CA 0.000 63.182 63.100 0.137 0.000 0.800 133 P CB 0.000 31.746 31.700 0.077 0.000 0.726