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 1ryp_1_X DATA FIRST_RESID -8 DATA SEQUENCE SDPSSINGXG IVVAMTGKDC VAIACDLRLG SQSLGVSNKF EKIFHYGHVF DATA SEQUENCE LGITGLATDV TTLNEMFRYK TNLYKLKEER AIEPETFTQL VSSSLYERRF DATA SEQUENCE GPYFVGPVVA GINSKSGKPF IAGFDLIGCI DEAKDFIVSG TASDQLFGMC DATA SEQUENCE ESLYEPNLEP EDLFETISQA LLNAADRDAL SGWGAVVYII KKDEVVKRYL DATA SEQUENCE KMRQD 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 -8 S HA 0.000 nan 4.470 nan 0.000 0.327 -8 S C 0.000 174.521 174.600 -0.132 0.000 1.055 -8 S CA 0.000 58.147 58.200 -0.089 0.000 1.107 -8 S CB 0.000 63.162 63.200 -0.063 0.000 0.593 -7 D N 3.197 123.522 120.400 -0.125 0.000 2.428 -7 D HA 0.430 5.071 4.640 0.000 0.000 0.221 -7 D C -2.037 174.142 176.300 -0.200 0.000 1.123 -7 D CA -2.084 51.822 54.000 -0.156 0.000 0.869 -7 D CB 1.462 42.209 40.800 -0.089 0.000 1.032 -7 D HN -0.017 nan 8.370 nan 0.000 0.506 -6 P HA -0.065 nan 4.420 nan 0.000 0.221 -6 P C 0.704 177.915 177.300 -0.149 0.000 1.145 -6 P CA 0.712 63.599 63.100 -0.356 0.000 0.795 -6 P CB 0.341 31.500 31.700 -0.900 0.000 0.775 -5 S N -1.715 113.923 115.700 -0.103 0.000 2.650 -5 S HA 0.090 4.560 4.470 0.000 0.000 0.219 -5 S C 1.125 175.729 174.600 0.006 0.000 0.960 -5 S CA 0.463 58.675 58.200 0.020 0.000 0.925 -5 S CB -0.322 62.919 63.200 0.067 0.000 0.775 -5 S HN 0.086 nan 8.310 nan 0.000 0.525 -4 S N 0.079 115.760 115.700 -0.031 0.000 2.960 -4 S HA 0.372 4.842 4.470 0.000 0.000 0.256 -4 S C 1.108 175.681 174.600 -0.045 0.000 1.017 -4 S CA -0.379 57.803 58.200 -0.029 0.000 1.144 -4 S CB 0.177 63.358 63.200 -0.031 0.000 1.109 -4 S HN 0.355 nan 8.310 nan 0.000 0.638 -3 I N 1.918 122.457 120.570 -0.051 0.000 2.277 -3 I HA -0.096 4.074 4.170 0.000 0.000 0.243 -3 I C 1.564 177.642 176.117 -0.064 0.000 1.094 -3 I CA 1.321 62.586 61.300 -0.058 0.000 1.393 -3 I CB -0.201 37.764 38.000 -0.058 0.000 1.078 -3 I HN 0.286 nan 8.210 nan 0.000 0.417 -2 N N -0.084 118.580 118.700 -0.059 0.000 2.415 -2 N HA 0.202 4.942 4.740 0.000 0.000 0.174 -2 N C 0.738 176.204 175.510 -0.073 0.000 1.048 -2 N CA 0.550 53.548 53.050 -0.085 0.000 0.895 -2 N CB 0.481 38.902 38.487 -0.110 0.000 1.036 -2 N HN 0.381 nan 8.380 nan 0.000 0.449 2 I N -2.177 118.428 120.570 0.058 0.000 2.994 2 I HA 0.912 5.082 4.170 0.000 0.000 0.306 2 I C -1.147 174.989 176.117 0.032 0.000 1.195 2 I CA -1.499 59.820 61.300 0.032 0.000 1.001 2 I CB 2.275 40.277 38.000 0.004 0.000 1.244 2 I HN 0.456 nan 8.210 nan 0.000 0.437 3 V N 3.422 123.345 119.914 0.015 0.000 2.932 3 V HA 0.692 4.812 4.120 0.000 0.000 0.307 3 V C -1.072 175.013 176.094 -0.015 0.000 1.147 3 V CA -0.634 61.674 62.300 0.013 0.000 0.951 3 V CB 2.479 34.328 31.823 0.044 0.000 1.031 3 V HN 0.685 nan 8.190 nan 0.000 0.426 4 V N 3.100 123.003 119.914 -0.019 0.000 2.971 4 V HA 1.007 5.127 4.120 0.000 0.000 0.309 4 V C -0.886 175.202 176.094 -0.010 0.000 1.130 4 V CA 0.175 62.455 62.300 -0.033 0.000 0.964 4 V CB 2.169 33.955 31.823 -0.062 0.000 1.029 4 V HN 1.467 nan 8.190 nan 0.000 0.427 5 A N 6.902 129.723 122.820 0.002 0.000 2.449 5 A HA 0.988 5.308 4.320 0.000 0.000 0.302 5 A C -1.045 176.560 177.584 0.035 0.000 1.048 5 A CA -0.710 51.335 52.037 0.013 0.000 0.708 5 A CB 2.062 21.066 19.000 0.006 0.000 1.274 5 A HN 0.916 nan 8.150 nan 0.000 0.410 6 M N 1.241 120.876 119.600 0.057 0.000 2.531 6 M HA 0.463 4.943 4.480 0.000 0.000 0.286 6 M C -0.266 176.106 176.300 0.120 0.000 1.232 6 M CA -0.568 54.799 55.300 0.112 0.000 0.877 6 M CB 2.802 35.532 32.600 0.215 0.000 1.726 6 M HN 0.867 nan 8.290 nan 0.000 0.463 7 T N -0.937 113.712 114.554 0.158 0.000 2.902 7 T HA 0.867 5.217 4.350 0.000 0.000 0.283 7 T C -0.016 174.810 174.700 0.210 0.000 1.009 7 T CA -0.535 61.651 62.100 0.143 0.000 1.051 7 T CB 1.912 70.832 68.868 0.088 0.000 0.999 7 T HN 0.832 nan 8.240 nan 0.000 0.474 8 G N 0.767 109.645 108.800 0.130 0.000 3.243 8 G HA2 0.570 4.530 3.960 0.000 0.000 0.248 8 G HA3 0.570 4.530 3.960 0.000 0.000 0.248 8 G C -1.160 173.782 174.900 0.069 0.000 1.267 8 G CA -1.048 44.108 45.100 0.093 0.000 0.906 8 G HN 0.752 nan 8.290 nan 0.000 0.592 9 K N 1.360 121.786 120.400 0.044 0.000 2.273 9 K HA 0.352 4.672 4.320 0.000 0.000 0.287 9 K C -0.452 176.172 176.600 0.039 0.000 1.089 9 K CA -0.085 56.224 56.287 0.037 0.000 0.909 9 K CB 0.004 32.517 32.500 0.022 0.000 1.123 9 K HN 0.409 nan 8.250 nan 0.000 0.473 10 D N 1.755 122.182 120.400 0.046 0.000 2.837 10 D HA -0.210 4.430 4.640 0.000 0.000 0.230 10 D C -0.371 175.959 176.300 0.050 0.000 1.152 10 D CA 1.388 55.416 54.000 0.046 0.000 0.736 10 D CB -1.954 38.867 40.800 0.035 0.000 1.084 10 D HN 0.664 nan 8.370 nan 0.000 0.429 11 C N -3.138 116.197 119.300 0.058 0.000 3.306 11 C HA 0.869 5.329 4.460 0.000 0.000 0.335 11 C C -0.441 174.590 174.990 0.068 0.000 1.382 11 C CA -0.366 58.687 59.018 0.058 0.000 1.254 11 C CB 2.129 29.896 27.740 0.045 0.000 1.555 11 C HN 0.446 nan 8.230 nan 0.000 0.463 12 V N -2.050 117.899 119.914 0.057 0.000 3.206 12 V HA 1.057 5.177 4.120 0.000 0.000 0.305 12 V C -0.357 175.754 176.094 0.030 0.000 1.257 12 V CA -0.044 62.290 62.300 0.057 0.000 1.057 12 V CB 1.097 32.957 31.823 0.062 0.000 1.075 12 V HN 2.623 nan 8.190 nan 0.000 0.443 13 A N 1.876 124.715 122.820 0.032 0.000 2.486 13 A HA 0.951 5.271 4.320 0.000 0.000 0.300 13 A C -1.314 176.274 177.584 0.006 0.000 1.048 13 A CA -0.510 51.540 52.037 0.021 0.000 0.696 13 A CB 1.769 20.804 19.000 0.059 0.000 1.278 13 A HN 1.842 nan 8.150 nan 0.000 0.405 14 I N 1.003 121.568 120.570 -0.008 0.000 2.607 14 I HA 0.762 4.932 4.170 0.000 0.000 0.290 14 I C -0.424 175.718 176.117 0.042 0.000 1.129 14 I CA -0.372 60.921 61.300 -0.012 0.000 1.042 14 I CB 1.808 39.765 38.000 -0.071 0.000 1.242 14 I HN 1.066 nan 8.210 nan 0.000 0.421 15 A N 5.889 128.724 122.820 0.025 0.000 2.527 15 A HA 0.943 5.263 4.320 0.000 0.000 0.293 15 A C -1.149 176.439 177.584 0.007 0.000 1.117 15 A CA -0.365 51.690 52.037 0.029 0.000 0.723 15 A CB 1.425 20.418 19.000 -0.013 0.000 1.313 15 A HN 1.163 nan 8.150 nan 0.000 0.411 16 C N 0.324 119.624 119.300 0.000 0.000 3.311 16 C HA 0.838 5.298 4.460 0.000 0.000 0.325 16 C C -0.874 174.120 174.990 0.006 0.000 1.352 16 C CA -0.382 58.638 59.018 0.004 0.000 1.308 16 C CB 1.212 28.951 27.740 -0.001 0.000 1.619 16 C HN 1.076 nan 8.230 nan 0.000 0.469 17 D N 0.684 121.107 120.400 0.038 0.000 2.506 17 D HA 0.383 5.023 4.640 0.000 0.000 0.272 17 D C 0.265 176.629 176.300 0.106 0.000 1.214 17 D CA -0.617 53.423 54.000 0.066 0.000 1.067 17 D CB 0.891 41.738 40.800 0.078 0.000 1.117 17 D HN 0.730 nan 8.370 nan 0.000 0.578 18 L N -1.427 119.892 121.223 0.161 0.000 3.016 18 L HA 0.243 4.583 4.340 0.000 0.000 0.267 18 L C 1.178 178.238 176.870 0.317 0.000 1.182 18 L CA -0.493 54.479 54.840 0.219 0.000 0.997 18 L CB 0.179 42.356 42.059 0.197 0.000 1.354 18 L HN 0.213 nan 8.230 nan 0.000 0.569 19 R N 1.896 122.568 120.500 0.286 0.000 2.539 19 R HA 0.398 4.738 4.340 0.000 0.000 0.275 19 R C -1.051 175.346 176.300 0.162 0.000 1.077 19 R CA -0.130 56.128 56.100 0.264 0.000 1.097 19 R CB 0.954 31.308 30.300 0.091 0.000 1.018 19 R HN -0.030 nan 8.270 nan 0.000 0.483 20 L N 3.919 125.194 121.223 0.087 0.000 2.482 20 L HA 0.569 4.909 4.340 0.000 0.000 0.269 20 L C -1.101 175.707 176.870 -0.104 0.000 0.967 20 L CA -0.081 54.695 54.840 -0.107 0.000 0.851 20 L CB 1.423 43.335 42.059 -0.245 0.000 1.242 20 L HN 0.910 nan 8.230 nan 0.000 0.404 21 G N 1.716 110.424 108.800 -0.153 0.000 2.816 21 G HA2 0.526 4.486 3.960 0.000 0.000 0.288 21 G HA3 0.526 4.486 3.960 0.000 0.000 0.288 21 G C -1.363 173.464 174.900 -0.121 0.000 1.334 21 G CA -0.482 44.521 45.100 -0.161 0.000 0.978 21 G HN 0.479 nan 8.290 nan 0.000 0.493 22 S N 0.001 115.640 115.700 -0.101 0.000 2.395 22 S HA 0.438 4.908 4.470 0.000 0.000 0.207 22 S C 0.409 174.965 174.600 -0.074 0.000 1.454 22 S CA -0.200 57.955 58.200 -0.075 0.000 1.211 22 S CB -0.480 62.689 63.200 -0.052 0.000 1.093 22 S HN 0.733 nan 8.310 nan 0.000 0.472 23 Q N 1.502 121.256 119.800 -0.077 0.000 1.622 23 Q HA -0.243 4.097 4.340 0.000 0.000 0.329 23 Q C 1.450 177.397 176.000 -0.088 0.000 0.810 23 Q CA 2.064 57.824 55.803 -0.071 0.000 0.907 23 Q CB -2.415 26.290 28.738 -0.055 0.000 3.016 23 Q HN 0.985 nan 8.270 nan 0.000 0.630 24 S N 0.751 116.405 115.700 -0.077 0.000 2.461 24 S HA 0.115 4.585 4.470 0.000 0.000 0.228 24 S C 1.011 175.543 174.600 -0.113 0.000 1.005 24 S CA 0.700 58.847 58.200 -0.089 0.000 0.942 24 S CB -0.023 63.141 63.200 -0.061 0.000 0.776 24 S HN 0.331 nan 8.310 nan 0.000 0.514 25 L N 3.236 124.403 121.223 -0.094 0.000 2.361 25 L HA 0.587 4.927 4.340 0.000 0.000 0.278 25 L C 0.556 177.332 176.870 -0.157 0.000 1.113 25 L CA -0.064 54.722 54.840 -0.089 0.000 0.849 25 L CB 0.197 42.233 42.059 -0.039 0.000 1.155 25 L HN 0.219 nan 8.230 nan 0.000 0.452 26 G N 4.143 112.794 108.800 -0.248 0.000 2.378 26 G HA2 0.422 4.382 3.960 0.000 0.000 0.255 26 G HA3 0.422 4.382 3.960 0.000 0.000 0.255 26 G C 0.404 175.303 174.900 -0.001 0.000 1.270 26 G CA -0.328 44.462 45.100 -0.517 0.000 0.876 26 G HN 0.619 nan 8.290 nan 0.000 0.521 27 V N 1.449 121.415 119.914 0.087 0.000 3.151 27 V HA 0.263 4.383 4.120 0.000 0.000 0.241 27 V C 1.131 177.403 176.094 0.297 0.000 1.173 27 V CA 1.255 63.659 62.300 0.175 0.000 1.154 27 V CB 0.744 32.600 31.823 0.055 0.000 0.898 27 V HN 0.712 nan 8.190 nan 0.000 0.473 28 S N 0.831 116.758 115.700 0.378 0.000 2.541 28 S HA 0.367 4.837 4.470 0.000 0.000 0.271 28 S C -0.428 174.474 174.600 0.504 0.000 1.133 28 S CA -0.472 57.943 58.200 0.358 0.000 0.876 28 S CB 1.513 64.865 63.200 0.255 0.000 1.105 28 S HN 0.554 nan 8.310 nan 0.000 0.470 29 N N 2.054 120.935 118.700 0.303 0.000 2.282 29 N HA 0.250 4.990 4.740 0.000 0.000 0.240 29 N C -0.273 175.355 175.510 0.196 0.000 1.182 29 N CA -0.464 52.740 53.050 0.258 0.000 0.874 29 N CB 0.413 38.779 38.487 -0.202 0.000 1.126 29 N HN 0.414 nan 8.380 nan 0.000 0.516 30 K N 0.441 120.982 120.400 0.234 0.000 2.706 30 K HA 0.163 4.483 4.320 0.000 0.000 0.203 30 K C -1.149 175.598 176.600 0.245 0.000 1.102 30 K CA -0.422 55.989 56.287 0.207 0.000 1.058 30 K CB 0.392 32.982 32.500 0.151 0.000 0.779 30 K HN 0.030 nan 8.250 nan 0.000 0.483 31 F N 3.436 123.472 119.950 0.143 0.000 2.406 31 F HA 0.154 4.681 4.527 0.000 0.000 0.358 31 F C 0.139 176.000 175.800 0.101 0.000 1.161 31 F CA -0.554 57.526 58.000 0.133 0.000 1.185 31 F CB 0.157 39.242 39.000 0.141 0.000 1.421 31 F HN -0.025 nan 8.300 nan 0.000 0.576 32 E N 5.055 125.115 120.200 -0.233 0.000 2.366 32 E HA 0.099 4.449 4.350 0.000 0.000 0.266 32 E C 0.180 176.490 176.600 -0.484 0.000 1.051 32 E CA -0.241 56.008 56.400 -0.253 0.000 0.884 32 E CB 1.076 30.658 29.700 -0.196 0.000 1.006 32 E HN 0.618 nan 8.360 nan 0.000 0.417 33 K N 1.362 121.541 120.400 -0.369 0.000 2.413 33 K HA 0.294 4.614 4.320 0.000 0.000 0.204 33 K C -0.017 176.210 176.600 -0.621 0.000 1.041 33 K CA -0.014 56.062 56.287 -0.352 0.000 1.082 33 K CB 0.551 33.054 32.500 0.005 0.000 0.871 33 K HN 0.380 nan 8.250 nan 0.000 0.535 34 I N 1.423 121.538 120.570 -0.758 0.000 2.378 34 I HA 0.362 4.532 4.170 0.000 0.000 0.291 34 I C -0.703 174.881 176.117 -0.888 0.000 0.992 34 I CA -0.883 60.046 61.300 -0.618 0.000 1.154 34 I CB 0.901 38.683 38.000 -0.363 0.000 1.315 34 I HN -0.177 nan 8.210 nan 0.000 0.448 35 F N 3.381 123.272 119.950 -0.099 0.000 2.631 35 F HA 0.602 5.129 4.527 0.000 0.000 0.328 35 F C -0.108 175.401 175.800 -0.484 0.000 1.067 35 F CA -0.806 57.055 58.000 -0.232 0.000 0.969 35 F CB 1.542 40.398 39.000 -0.241 0.000 1.332 35 F HN 0.495 nan 8.300 nan 0.000 0.490 36 H N -1.917 116.699 119.070 -0.758 0.000 2.974 36 H HA 0.642 5.198 4.556 0.000 0.000 0.366 36 H C -2.392 172.224 175.328 -1.188 0.000 1.155 36 H CA -1.161 54.183 56.048 -1.173 0.000 1.186 36 H CB 1.345 30.195 29.762 -1.519 0.000 1.799 36 H HN 0.491 nan 8.280 nan 0.000 0.541 37 Y N 2.808 122.779 120.300 -0.550 0.000 2.555 37 Y HA 0.518 5.068 4.550 0.000 0.000 0.326 37 Y C 1.172 176.835 175.900 -0.394 0.000 0.984 37 Y CA 0.030 57.849 58.100 -0.468 0.000 1.298 37 Y CB 1.307 39.454 38.460 -0.523 0.000 1.094 37 Y HN 1.345 nan 8.280 nan 0.000 0.500 38 G N 2.034 110.728 108.800 -0.178 0.000 2.536 38 G HA2 -0.354 3.606 3.960 0.000 0.000 0.280 38 G HA3 -0.354 3.606 3.960 0.000 0.000 0.280 38 G C 0.651 175.540 174.900 -0.018 0.000 1.152 38 G CA 0.458 45.543 45.100 -0.025 0.000 0.970 38 G HN 0.906 nan 8.290 nan 0.000 0.549 39 H N 0.311 119.335 119.070 -0.078 0.000 2.517 39 H HA 0.523 5.079 4.556 0.000 0.000 0.282 39 H C 0.420 175.708 175.328 -0.067 0.000 1.023 39 H CA 0.617 56.648 56.048 -0.027 0.000 1.169 39 H CB -0.421 29.379 29.762 0.063 0.000 1.454 39 H HN 0.459 nan 8.280 nan 0.000 0.556 40 V N 2.062 121.655 119.914 -0.535 0.000 2.394 40 V HA 0.236 4.356 4.120 0.000 0.000 0.282 40 V C -0.581 175.199 176.094 -0.522 0.000 1.031 40 V CA -0.551 61.503 62.300 -0.410 0.000 0.881 40 V CB 0.906 32.425 31.823 -0.508 0.000 0.982 40 V HN 0.069 nan 8.190 nan 0.000 0.451 41 F N 5.079 124.959 119.950 -0.117 0.000 2.443 41 F HA 0.716 5.243 4.527 0.000 0.000 0.335 41 F C -0.186 175.608 175.800 -0.010 0.000 1.104 41 F CA -0.733 57.187 58.000 -0.134 0.000 1.013 41 F CB 1.775 40.648 39.000 -0.211 0.000 1.136 41 F HN 0.319 nan 8.300 nan 0.000 0.470 42 L N 2.702 124.013 121.223 0.148 0.000 2.406 42 L HA 0.857 5.197 4.340 0.000 0.000 0.272 42 L C -0.532 176.493 176.870 0.258 0.000 0.980 42 L CA -0.108 54.907 54.840 0.290 0.000 0.831 42 L CB 1.660 44.007 42.059 0.480 0.000 1.253 42 L HN 0.607 nan 8.230 nan 0.000 0.406 43 G N 5.613 114.537 108.800 0.206 0.000 2.388 43 G HA2 0.706 4.666 3.960 0.000 0.000 0.330 43 G HA3 0.706 4.666 3.960 0.000 0.000 0.330 43 G C -1.133 173.906 174.900 0.232 0.000 1.142 43 G CA -0.509 44.674 45.100 0.138 0.000 0.908 43 G HN 0.607 nan 8.290 nan 0.000 0.473 44 I N 1.582 122.316 120.570 0.273 0.000 2.512 44 I HA 0.328 4.498 4.170 0.000 0.000 0.287 44 I C 0.207 176.473 176.117 0.249 0.000 1.069 44 I CA -0.809 60.660 61.300 0.281 0.000 1.056 44 I CB 2.452 40.654 38.000 0.337 0.000 1.229 44 I HN 0.573 nan 8.210 nan 0.000 0.429 45 T N 1.711 116.384 114.554 0.198 0.000 2.943 45 T HA 0.951 5.301 4.350 0.000 0.000 0.284 45 T C 0.259 175.067 174.700 0.181 0.000 1.015 45 T CA -0.094 62.113 62.100 0.178 0.000 1.042 45 T CB 2.176 71.120 68.868 0.128 0.000 1.055 45 T HN 1.148 nan 8.240 nan 0.000 0.500 46 G N 0.589 109.489 108.800 0.166 0.000 2.250 46 G HA2 0.239 4.199 3.960 0.000 0.000 0.252 46 G HA3 0.239 4.199 3.960 0.000 0.000 0.252 46 G C -1.403 173.584 174.900 0.145 0.000 1.325 46 G CA -0.581 44.617 45.100 0.162 0.000 1.091 46 G HN 1.049 nan 8.290 nan 0.000 0.476 47 L N 1.897 123.223 121.223 0.171 0.000 2.418 47 L HA 0.654 4.994 4.340 0.000 0.000 0.274 47 L C 1.969 178.921 176.870 0.138 0.000 1.135 47 L CA 1.269 56.191 54.840 0.136 0.000 0.870 47 L CB 0.829 43.009 42.059 0.202 0.000 1.154 47 L HN 1.541 nan 8.230 nan 0.000 0.462 48 A N 3.348 126.209 122.820 0.068 0.000 1.908 48 A HA -0.217 4.103 4.320 0.000 0.000 0.218 48 A C 2.114 179.789 177.584 0.152 0.000 1.181 48 A CA 2.222 54.308 52.037 0.081 0.000 0.627 48 A CB -0.980 17.886 19.000 -0.223 0.000 0.818 48 A HN 0.890 nan 8.150 nan 0.000 0.445 49 T N -0.902 113.713 114.554 0.102 0.000 2.803 49 T HA -0.166 4.184 4.350 0.000 0.000 0.269 49 T C 1.464 176.225 174.700 0.103 0.000 1.052 49 T CA 2.021 64.184 62.100 0.104 0.000 1.136 49 T CB -0.543 68.377 68.868 0.087 0.000 0.864 49 T HN 0.468 nan 8.240 nan 0.000 0.467 50 D N 0.235 120.710 120.400 0.125 0.000 2.162 50 D HA 0.024 4.664 4.640 0.000 0.000 0.203 50 D C 2.281 178.580 176.300 -0.002 0.000 0.967 50 D CA 0.619 54.666 54.000 0.078 0.000 0.840 50 D CB -0.440 40.470 40.800 0.184 0.000 0.972 50 D HN 0.308 nan 8.370 nan 0.000 0.482 51 V N 0.991 120.975 119.914 0.116 0.000 2.295 51 V HA -0.241 3.879 4.120 0.000 0.000 0.246 51 V C 2.433 178.548 176.094 0.035 0.000 1.049 51 V CA 1.953 64.347 62.300 0.155 0.000 1.024 51 V CB -0.773 31.268 31.823 0.363 0.000 0.648 51 V HN 0.234 nan 8.190 nan 0.000 0.447 52 T N -0.693 113.918 114.554 0.095 0.000 2.708 52 T HA -0.193 4.157 4.350 0.000 0.000 0.266 52 T C 1.964 176.597 174.700 -0.111 0.000 1.037 52 T CA 2.081 64.186 62.100 0.009 0.000 1.146 52 T CB -0.417 68.524 68.868 0.122 0.000 0.865 52 T HN 0.523 nan 8.240 nan 0.000 0.435 53 T N 2.353 116.842 114.554 -0.108 0.000 2.746 53 T HA 0.055 4.405 4.350 0.000 0.000 0.267 53 T C 1.956 176.444 174.700 -0.353 0.000 1.039 53 T CA 0.809 62.796 62.100 -0.188 0.000 1.142 53 T CB -0.390 68.389 68.868 -0.149 0.000 0.866 53 T HN 0.232 nan 8.240 nan 0.000 0.444 54 L N 1.105 122.074 121.223 -0.423 0.000 2.093 54 L HA -0.081 4.259 4.340 0.000 0.000 0.208 54 L C 2.631 179.264 176.870 -0.395 0.000 1.085 54 L CA 1.161 55.668 54.840 -0.555 0.000 0.755 54 L CB -0.551 41.268 42.059 -0.399 0.000 0.904 54 L HN 0.295 nan 8.230 nan 0.000 0.435 55 N N 0.571 119.089 118.700 -0.302 0.000 2.084 55 N HA -0.228 4.512 4.740 0.000 0.000 0.190 55 N C 1.692 177.105 175.510 -0.162 0.000 1.030 55 N CA 1.620 54.497 53.050 -0.290 0.000 0.849 55 N CB 0.013 37.944 38.487 -0.926 0.000 1.012 55 N HN 0.275 nan 8.380 nan 0.000 0.423 56 E N -0.338 119.741 120.200 -0.203 0.000 2.153 56 E HA -0.214 4.136 4.350 0.000 0.000 0.194 56 E C 1.934 178.448 176.600 -0.145 0.000 0.988 56 E CA 1.068 57.396 56.400 -0.119 0.000 0.811 56 E CB -0.192 29.448 29.700 -0.100 0.000 0.746 56 E HN 0.530 nan 8.360 nan 0.000 0.466 57 M N -0.024 119.378 119.600 -0.329 0.000 2.156 57 M HA -0.102 4.378 4.480 0.000 0.000 0.264 57 M C 1.279 177.329 176.300 -0.415 0.000 1.067 57 M CA 1.425 56.450 55.300 -0.459 0.000 1.131 57 M CB 0.108 32.280 32.600 -0.713 0.000 1.368 57 M HN 0.018 nan 8.290 nan 0.000 0.416 58 F N 0.152 119.963 119.950 -0.231 0.000 2.456 58 F HA 0.043 4.570 4.527 0.000 0.000 0.298 58 F C 2.577 178.053 175.800 -0.539 0.000 1.104 58 F CA 0.925 58.707 58.000 -0.365 0.000 1.435 58 F CB -0.855 37.893 39.000 -0.420 0.000 1.078 58 F HN 0.203 nan 8.300 nan 0.000 0.546 59 R N -0.804 119.605 120.500 -0.151 0.000 2.066 59 R HA -0.219 4.121 4.340 0.000 0.000 0.232 59 R C 2.304 178.632 176.300 0.046 0.000 1.131 59 R CA 1.422 57.530 56.100 0.013 0.000 0.955 59 R CB -0.808 29.578 30.300 0.143 0.000 0.851 59 R HN 0.255 nan 8.270 nan 0.000 0.432 60 Y N 1.744 121.997 120.300 -0.079 0.000 2.081 60 Y HA -0.253 4.297 4.550 0.000 0.000 0.280 60 Y C 1.788 177.667 175.900 -0.034 0.000 1.163 60 Y CA 2.047 60.113 58.100 -0.057 0.000 1.135 60 Y CB -0.109 38.302 38.460 -0.083 0.000 0.970 60 Y HN 0.002 nan 8.280 nan 0.000 0.498 61 K N -0.940 119.638 120.400 0.297 0.000 2.097 61 K HA -0.121 4.199 4.320 0.000 0.000 0.205 61 K C 2.014 178.718 176.600 0.173 0.000 1.050 61 K CA 1.875 58.307 56.287 0.242 0.000 0.938 61 K CB -0.417 32.189 32.500 0.176 0.000 0.718 61 K HN 0.539 nan 8.250 nan 0.000 0.442 62 T N -0.503 114.094 114.554 0.072 0.000 2.904 62 T HA -0.038 4.312 4.350 0.000 0.000 0.267 62 T C 1.676 176.431 174.700 0.092 0.000 1.059 62 T CA 0.865 62.980 62.100 0.025 0.000 1.137 62 T CB -0.158 68.616 68.868 -0.157 0.000 0.879 62 T HN 0.014 nan 8.240 nan 0.000 0.467 63 N N 1.771 120.504 118.700 0.054 0.000 2.058 63 N HA 0.083 4.823 4.740 0.000 0.000 0.191 63 N C 1.899 177.431 175.510 0.038 0.000 1.037 63 N CA 1.053 54.121 53.050 0.029 0.000 0.848 63 N CB -0.629 37.841 38.487 -0.028 0.000 1.021 63 N HN 0.366 nan 8.380 nan 0.000 0.422 64 L N -0.383 120.857 121.223 0.028 0.000 2.083 64 L HA -0.192 4.148 4.340 0.000 0.000 0.209 64 L C 2.262 179.177 176.870 0.075 0.000 1.083 64 L CA 1.030 55.883 54.840 0.022 0.000 0.752 64 L CB -0.498 41.574 42.059 0.022 0.000 0.899 64 L HN 0.193 nan 8.230 nan 0.000 0.433 65 Y N 1.062 121.371 120.300 0.015 0.000 2.128 65 Y HA -0.321 4.229 4.550 0.000 0.000 0.284 65 Y C 2.715 178.623 175.900 0.012 0.000 1.154 65 Y CA 1.871 59.985 58.100 0.022 0.000 1.149 65 Y CB -0.109 38.374 38.460 0.037 0.000 0.976 65 Y HN -0.009 nan 8.280 nan 0.000 0.505 66 K N -0.010 120.535 120.400 0.241 0.000 2.057 66 K HA -0.168 4.152 4.320 0.000 0.000 0.207 66 K C 2.046 178.658 176.600 0.019 0.000 1.049 66 K CA 1.680 58.054 56.287 0.144 0.000 0.931 66 K CB -0.321 32.256 32.500 0.129 0.000 0.714 66 K HN 0.406 nan 8.250 nan 0.000 0.440 67 L N 0.648 121.872 121.223 0.002 0.000 2.046 67 L HA -0.205 4.135 4.340 0.000 0.000 0.208 67 L C 2.330 179.169 176.870 -0.053 0.000 1.077 67 L CA 1.493 56.318 54.840 -0.024 0.000 0.747 67 L CB -0.229 41.815 42.059 -0.026 0.000 0.896 67 L HN 0.127 nan 8.230 nan 0.000 0.432 68 K N -0.486 119.864 120.400 -0.084 0.000 2.076 68 K HA -0.081 4.239 4.320 0.000 0.000 0.204 68 K C 1.939 178.450 176.600 -0.148 0.000 1.051 68 K CA 0.929 57.151 56.287 -0.108 0.000 0.949 68 K CB 0.025 32.452 32.500 -0.121 0.000 0.726 68 K HN 0.261 nan 8.250 nan 0.000 0.443 69 E N 0.830 120.884 120.200 -0.244 0.000 2.299 69 E HA -0.079 4.271 4.350 0.000 0.000 0.193 69 E C -0.318 176.212 176.600 -0.116 0.000 0.998 69 E CA 0.316 56.565 56.400 -0.253 0.000 0.851 69 E CB 0.210 29.590 29.700 -0.534 0.000 0.795 69 E HN 0.262 nan 8.360 nan 0.000 0.492 70 E N 0.528 120.685 120.200 -0.072 0.000 2.389 70 E HA -0.238 4.112 4.350 0.000 0.000 0.243 70 E C -0.153 176.453 176.600 0.010 0.000 1.154 70 E CA 0.656 57.043 56.400 -0.021 0.000 0.723 70 E CB -1.406 28.280 29.700 -0.023 0.000 1.261 70 E HN 0.364 nan 8.360 nan 0.000 0.390 71 R N -2.186 118.340 120.500 0.044 0.000 2.709 71 R HA 0.720 5.060 4.340 0.000 0.000 0.270 71 R C -1.330 175.084 176.300 0.191 0.000 1.038 71 R CA -0.460 55.698 56.100 0.096 0.000 0.872 71 R CB 0.876 31.230 30.300 0.089 0.000 1.259 71 R HN 0.068 nan 8.270 nan 0.000 0.473 72 A N 2.508 125.443 122.820 0.192 0.000 2.354 72 A HA 0.401 4.721 4.320 0.000 0.000 0.269 72 A C 0.193 177.898 177.584 0.201 0.000 1.109 72 A CA -0.754 51.408 52.037 0.207 0.000 0.800 72 A CB 0.306 19.427 19.000 0.202 0.000 1.045 72 A HN 0.734 nan 8.150 nan 0.000 0.489 73 I N 1.530 122.096 120.570 -0.007 0.000 2.815 73 I HA 0.044 4.214 4.170 0.000 0.000 0.291 73 I C 0.188 176.189 176.117 -0.194 0.000 1.209 73 I CA 0.222 61.328 61.300 -0.323 0.000 1.431 73 I CB 0.443 37.995 38.000 -0.746 0.000 1.351 73 I HN 0.619 nan 8.210 nan 0.000 0.585 74 E N 8.030 128.161 120.200 -0.114 0.000 2.250 74 E HA 0.257 4.607 4.350 0.000 0.000 0.269 74 E C -1.908 174.601 176.600 -0.152 0.000 1.018 74 E CA -1.858 54.494 56.400 -0.081 0.000 0.873 74 E CB 0.697 30.398 29.700 0.001 0.000 1.134 74 E HN 0.416 nan 8.360 nan 0.000 0.403 75 P HA -0.162 nan 4.420 nan 0.000 0.215 75 P C 0.751 177.782 177.300 -0.447 0.000 1.157 75 P CA 1.418 64.385 63.100 -0.222 0.000 0.874 75 P CB 0.374 31.939 31.700 -0.225 0.000 0.790 76 E N -1.149 118.667 120.200 -0.639 0.000 2.085 76 E HA -0.132 4.218 4.350 0.000 0.000 0.194 76 E C 1.945 178.417 176.600 -0.213 0.000 0.994 76 E CA 1.786 57.850 56.400 -0.560 0.000 0.801 76 E CB -1.179 28.303 29.700 -0.363 0.000 0.743 76 E HN 0.258 nan 8.360 nan 0.000 0.453 77 T N 0.147 114.618 114.554 -0.139 0.000 2.851 77 T HA -0.069 4.281 4.350 0.000 0.000 0.262 77 T C 1.486 176.147 174.700 -0.065 0.000 1.043 77 T CA 0.742 62.800 62.100 -0.070 0.000 1.140 77 T CB -0.367 68.470 68.868 -0.052 0.000 0.872 77 T HN 0.127 nan 8.240 nan 0.000 0.446 78 F N 2.295 122.108 119.950 -0.229 0.000 2.171 78 F HA -0.103 4.424 4.527 0.000 0.000 0.300 78 F C 2.361 178.063 175.800 -0.163 0.000 1.090 78 F CA 1.029 58.880 58.000 -0.248 0.000 1.293 78 F CB -0.879 37.963 39.000 -0.263 0.000 1.013 78 F HN 0.048 nan 8.300 nan 0.000 0.486 79 T N 0.432 114.950 114.554 -0.061 0.000 2.684 79 T HA -0.215 4.135 4.350 0.000 0.000 0.267 79 T C 1.903 176.617 174.700 0.024 0.000 1.036 79 T CA 1.634 63.803 62.100 0.114 0.000 1.148 79 T CB -0.233 68.809 68.868 0.290 0.000 0.863 79 T HN 0.255 nan 8.240 nan 0.000 0.436 80 Q N 0.476 120.265 119.800 -0.019 0.000 2.084 80 Q HA -0.028 4.312 4.340 0.000 0.000 0.202 80 Q C 2.435 178.373 176.000 -0.104 0.000 0.978 80 Q CA 0.985 56.775 55.803 -0.022 0.000 0.844 80 Q CB -0.833 27.897 28.738 -0.013 0.000 0.898 80 Q HN 0.403 nan 8.270 nan 0.000 0.426 81 L N 0.297 121.400 121.223 -0.200 0.000 2.083 81 L HA -0.134 4.206 4.340 0.000 0.000 0.209 81 L C 2.161 178.847 176.870 -0.307 0.000 1.083 81 L CA 1.277 55.986 54.840 -0.219 0.000 0.752 81 L CB -0.489 41.428 42.059 -0.237 0.000 0.899 81 L HN -0.055 nan 8.230 nan 0.000 0.433 82 V N -1.189 118.332 119.914 -0.655 0.000 2.261 82 V HA -0.271 3.849 4.120 0.000 0.000 0.246 82 V C 2.716 178.565 176.094 -0.408 0.000 1.047 82 V CA 1.826 63.675 62.300 -0.752 0.000 1.015 82 V CB -0.903 30.100 31.823 -1.366 0.000 0.642 82 V HN 0.634 nan 8.190 nan 0.000 0.446 83 S N 0.692 116.216 115.700 -0.294 0.000 2.365 83 S HA -0.246 4.224 4.470 0.000 0.000 0.225 83 S C 2.315 176.921 174.600 0.010 0.000 1.039 83 S CA 2.426 60.603 58.200 -0.038 0.000 1.033 83 S CB -0.476 62.799 63.200 0.126 0.000 0.887 83 S HN 0.819 nan 8.310 nan 0.000 0.447 84 S N 0.260 115.954 115.700 -0.010 0.000 2.402 84 S HA -0.003 4.467 4.470 0.000 0.000 0.229 84 S C 1.979 176.606 174.600 0.044 0.000 1.021 84 S CA 1.415 59.632 58.200 0.028 0.000 0.974 84 S CB -0.685 62.518 63.200 0.005 0.000 0.800 84 S HN 0.492 nan 8.310 nan 0.000 0.484 85 S N 1.921 117.634 115.700 0.021 0.000 2.387 85 S HA 0.207 4.677 4.470 0.000 0.000 0.226 85 S C 1.780 176.407 174.600 0.045 0.000 1.026 85 S CA 1.029 59.244 58.200 0.025 0.000 0.972 85 S CB -0.471 62.748 63.200 0.032 0.000 0.814 85 S HN 0.445 nan 8.310 nan 0.000 0.477 86 L N -0.470 120.782 121.223 0.047 0.000 2.044 86 L HA -0.058 4.282 4.340 0.000 0.000 0.205 86 L C 2.291 179.160 176.870 -0.000 0.000 1.075 86 L CA 1.404 56.276 54.840 0.053 0.000 0.747 86 L CB -0.546 41.527 42.059 0.024 0.000 0.903 86 L HN 0.289 nan 8.230 nan 0.000 0.435 87 Y N 0.932 121.193 120.300 -0.065 0.000 2.333 87 Y HA -0.279 4.271 4.550 0.000 0.000 0.290 87 Y C 2.578 178.405 175.900 -0.122 0.000 1.144 87 Y CA 1.579 59.620 58.100 -0.099 0.000 1.228 87 Y CB -0.067 38.350 38.460 -0.072 0.000 0.985 87 Y HN 0.239 nan 8.280 nan 0.000 0.542 88 E N -0.055 120.145 120.200 0.000 0.000 2.267 88 E HA -0.191 4.159 4.350 0.000 0.000 0.197 88 E C 0.827 177.327 176.600 -0.168 0.000 0.998 88 E CA 0.681 57.052 56.400 -0.047 0.000 0.830 88 E CB 0.110 29.800 29.700 -0.017 0.000 0.751 88 E HN 0.226 nan 8.360 nan 0.000 0.491 89 R N 0.349 120.699 120.500 -0.250 0.000 2.767 89 R HA 0.110 4.450 4.340 0.000 0.000 0.377 89 R C 1.144 177.185 176.300 -0.431 0.000 1.151 89 R CA -0.157 55.746 56.100 -0.328 0.000 1.046 89 R CB 0.292 30.332 30.300 -0.432 0.000 1.404 89 R HN 0.025 nan 8.270 nan 0.000 0.580 90 R N 0.441 120.572 120.500 -0.616 0.000 2.140 90 R HA -0.140 4.200 4.340 0.000 0.000 0.250 90 R C 0.550 176.354 176.300 -0.827 0.000 1.150 90 R CA 1.902 57.452 56.100 -0.916 0.000 0.966 90 R CB -0.312 29.123 30.300 -1.441 0.000 0.869 90 R HN 0.103 nan 8.270 nan 0.000 0.445 91 F N -1.434 118.377 119.950 -0.232 0.000 2.639 91 F HA 0.439 4.966 4.527 0.000 0.000 0.300 91 F C 0.770 176.478 175.800 -0.155 0.000 1.109 91 F CA 0.156 58.059 58.000 -0.161 0.000 1.335 91 F CB 1.067 39.995 39.000 -0.119 0.000 1.014 91 F HN 0.183 nan 8.300 nan 0.000 0.537 92 G N 1.440 110.161 108.800 -0.132 0.000 4.836 92 G HA2 0.183 4.143 3.960 0.000 0.000 0.222 92 G HA3 0.183 4.143 3.960 0.000 0.000 0.222 92 G C -2.780 171.881 174.900 -0.398 0.000 1.332 92 G CA -0.639 44.349 45.100 -0.186 0.000 0.606 92 G HN -0.137 nan 8.290 nan 0.000 0.357 93 P HA 0.155 nan 4.420 nan 0.000 0.271 93 P C -0.945 175.863 177.300 -0.819 0.000 1.233 93 P CA -0.087 62.664 63.100 -0.581 0.000 0.789 93 P CB 1.200 32.643 31.700 -0.430 0.000 0.951 94 Y N -0.184 119.837 120.300 -0.466 0.000 2.316 94 Y HA 0.231 4.781 4.550 0.000 0.000 0.331 94 Y C 0.679 176.337 175.900 -0.404 0.000 1.083 94 Y CA -0.049 57.823 58.100 -0.381 0.000 1.206 94 Y CB 0.060 38.409 38.460 -0.184 0.000 1.195 94 Y HN 0.140 nan 8.280 nan 0.000 0.497 95 F N 4.109 124.154 119.950 0.158 0.000 2.619 95 F HA 0.384 4.911 4.527 0.000 0.000 0.350 95 F C 0.210 176.082 175.800 0.120 0.000 1.259 95 F CA -0.588 57.476 58.000 0.107 0.000 1.204 95 F CB -0.478 38.566 39.000 0.073 0.000 1.556 95 F HN 0.176 nan 8.300 nan 0.000 0.650 96 V N -0.973 119.071 119.914 0.217 0.000 3.181 96 V HA 1.015 5.135 4.120 0.000 0.000 0.308 96 V C -0.224 175.974 176.094 0.173 0.000 1.214 96 V CA -1.166 61.247 62.300 0.188 0.000 1.053 96 V CB 1.786 33.699 31.823 0.150 0.000 1.069 96 V HN 0.426 nan 8.190 nan 0.000 0.441 97 G N 1.154 110.058 108.800 0.175 0.000 3.712 97 G HA2 0.683 4.643 3.960 0.000 0.000 0.327 97 G HA3 0.683 4.643 3.960 0.000 0.000 0.327 97 G C -3.053 171.972 174.900 0.208 0.000 1.566 97 G CA -1.399 43.810 45.100 0.182 0.000 0.953 97 G HN 0.607 nan 8.290 nan 0.000 0.488 98 P HA 0.416 nan 4.420 nan 0.000 0.272 98 P C -0.350 177.197 177.300 0.411 0.000 1.230 98 P CA -0.320 62.951 63.100 0.286 0.000 0.788 98 P CB 1.814 33.578 31.700 0.105 0.000 0.949 99 V N 2.341 122.455 119.914 0.334 0.000 2.733 99 V HA 0.311 4.431 4.120 0.000 0.000 0.306 99 V C -0.331 175.938 176.094 0.292 0.000 1.084 99 V CA -0.616 61.837 62.300 0.255 0.000 0.905 99 V CB 2.390 34.291 31.823 0.130 0.000 1.010 99 V HN 0.182 nan 8.190 nan 0.000 0.424 100 V N 3.253 123.347 119.914 0.299 0.000 2.555 100 V HA 0.951 5.071 4.120 0.000 0.000 0.302 100 V C 0.114 176.364 176.094 0.260 0.000 1.038 100 V CA -0.225 62.283 62.300 0.347 0.000 0.887 100 V CB 1.860 33.982 31.823 0.498 0.000 0.991 100 V HN 1.108 nan 8.190 nan 0.000 0.434 101 A N 3.151 126.134 122.820 0.270 0.000 2.488 101 A HA 1.010 5.330 4.320 0.000 0.000 0.298 101 A C -0.236 177.523 177.584 0.292 0.000 1.044 101 A CA 0.110 52.285 52.037 0.230 0.000 0.693 101 A CB 1.995 21.064 19.000 0.114 0.000 1.272 101 A HN 1.498 nan 8.150 nan 0.000 0.402 102 G N -0.060 108.915 108.800 0.292 0.000 2.441 102 G HA2 0.541 4.501 3.960 0.000 0.000 0.294 102 G HA3 0.541 4.501 3.960 0.000 0.000 0.294 102 G C -1.870 173.191 174.900 0.268 0.000 1.393 102 G CA -0.539 44.733 45.100 0.287 0.000 0.796 102 G HN 0.804 nan 8.290 nan 0.000 0.494 103 I N 1.481 122.217 120.570 0.275 0.000 2.466 103 I HA 0.262 4.432 4.170 0.000 0.000 0.289 103 I C -0.207 176.050 176.117 0.235 0.000 1.026 103 I CA -0.901 60.533 61.300 0.223 0.000 1.078 103 I CB 1.983 40.083 38.000 0.167 0.000 1.249 103 I HN 0.463 nan 8.210 nan 0.000 0.429 104 N N 3.872 122.670 118.700 0.164 0.000 2.440 104 N HA -0.057 4.683 4.740 0.000 0.000 0.265 104 N C 1.132 176.691 175.510 0.081 0.000 1.239 104 N CA 0.336 53.464 53.050 0.130 0.000 0.909 104 N CB 1.117 39.646 38.487 0.071 0.000 1.066 104 N HN 0.748 nan 8.380 nan 0.000 0.474 105 S N 3.072 118.794 115.700 0.037 0.000 2.515 105 S HA -0.069 4.401 4.470 0.000 0.000 0.231 105 S C 1.487 176.076 174.600 -0.019 0.000 0.987 105 S CA 0.715 58.875 58.200 -0.067 0.000 0.936 105 S CB 0.194 63.264 63.200 -0.217 0.000 0.766 105 S HN 0.682 nan 8.310 nan 0.000 0.528 106 K N 1.120 121.528 120.400 0.014 0.000 2.262 106 K HA 0.139 4.459 4.320 0.000 0.000 0.200 106 K C 2.137 178.749 176.600 0.021 0.000 1.058 106 K CA 0.901 57.197 56.287 0.016 0.000 0.974 106 K CB 0.098 32.611 32.500 0.023 0.000 0.910 106 K HN 0.474 nan 8.250 nan 0.000 0.484 107 S N -1.485 114.234 115.700 0.031 0.000 2.492 107 S HA 0.196 4.666 4.470 0.000 0.000 0.218 107 S C 1.488 176.112 174.600 0.041 0.000 1.016 107 S CA 0.397 58.618 58.200 0.035 0.000 0.916 107 S CB 0.686 63.910 63.200 0.041 0.000 0.791 107 S HN 0.450 nan 8.310 nan 0.000 0.513 108 G N 2.013 110.841 108.800 0.046 0.000 2.184 108 G HA2 -0.362 3.598 3.960 0.000 0.000 0.264 108 G HA3 -0.362 3.598 3.960 0.000 0.000 0.264 108 G C 0.037 174.980 174.900 0.071 0.000 0.975 108 G CA 0.534 45.666 45.100 0.052 0.000 0.642 108 G HN 0.869 nan 8.290 nan 0.000 0.536 109 K N 1.533 121.982 120.400 0.082 0.000 2.416 109 K HA 0.410 4.730 4.320 0.000 0.000 0.283 109 K C -2.238 174.448 176.600 0.143 0.000 1.037 109 K CA -1.286 55.062 56.287 0.102 0.000 0.995 109 K CB 0.609 33.171 32.500 0.103 0.000 0.938 109 K HN 0.083 nan 8.250 nan 0.000 0.475 110 P HA 0.060 nan 4.420 nan 0.000 0.271 110 P C -1.391 176.040 177.300 0.219 0.000 1.218 110 P CA -0.023 63.171 63.100 0.156 0.000 0.780 110 P CB 0.292 32.057 31.700 0.107 0.000 0.901 111 F N 4.310 124.295 119.950 0.057 0.000 2.574 111 F HA 0.630 5.157 4.527 0.000 0.000 0.313 111 F C -1.232 174.591 175.800 0.040 0.000 1.130 111 F CA -0.856 57.170 58.000 0.043 0.000 0.936 111 F CB 1.100 40.132 39.000 0.053 0.000 1.219 111 F HN 0.199 nan 8.300 nan 0.000 0.445 112 I N 2.640 122.817 120.570 -0.656 0.000 2.894 112 I HA 1.027 5.197 4.170 0.000 0.000 0.302 112 I C -1.507 174.212 176.117 -0.663 0.000 1.188 112 I CA -0.985 60.078 61.300 -0.394 0.000 1.014 112 I CB 2.033 39.912 38.000 -0.201 0.000 1.242 112 I HN 0.823 nan 8.210 nan 0.000 0.430 113 A N 2.569 125.188 122.820 -0.335 0.000 2.604 113 A HA 0.920 5.240 4.320 0.000 0.000 0.295 113 A C -0.808 176.545 177.584 -0.385 0.000 1.067 113 A CA -0.208 51.585 52.037 -0.407 0.000 0.683 113 A CB 1.448 20.226 19.000 -0.369 0.000 1.281 113 A HN 1.286 nan 8.150 nan 0.000 0.407 114 G N -0.454 108.036 108.800 -0.516 0.000 2.533 114 G HA2 0.789 4.749 3.960 0.000 0.000 0.304 114 G HA3 0.789 4.749 3.960 0.000 0.000 0.304 114 G C -1.375 173.155 174.900 -0.615 0.000 1.263 114 G CA -0.577 44.296 45.100 -0.377 0.000 0.964 114 G HN 0.584 nan 8.290 nan 0.000 0.479 115 F N -0.159 119.809 119.950 0.030 0.000 2.599 115 F HA 0.437 4.964 4.527 0.000 0.000 0.311 115 F C -0.095 175.737 175.800 0.053 0.000 1.076 115 F CA -1.063 56.959 58.000 0.036 0.000 0.937 115 F CB 2.177 41.196 39.000 0.032 0.000 1.282 115 F HN 0.586 nan 8.300 nan 0.000 0.460 116 D N 0.700 121.245 120.400 0.242 0.000 2.451 116 D HA 0.216 4.856 4.640 0.000 0.000 0.259 116 D C 1.188 177.590 176.300 0.170 0.000 1.201 116 D CA -0.664 53.440 54.000 0.174 0.000 1.028 116 D CB 0.421 41.298 40.800 0.127 0.000 1.095 116 D HN 0.668 nan 8.370 nan 0.000 0.539 117 L N -1.567 119.731 121.223 0.126 0.000 2.450 117 L HA 0.048 4.388 4.340 0.000 0.000 0.224 117 L C 1.326 178.214 176.870 0.030 0.000 1.149 117 L CA 1.069 55.960 54.840 0.085 0.000 0.816 117 L CB -0.789 41.314 42.059 0.073 0.000 0.932 117 L HN 0.552 nan 8.230 nan 0.000 0.449 118 I N -3.727 116.868 120.570 0.042 0.000 3.941 118 I HA 0.569 4.739 4.170 0.000 0.000 0.335 118 I C 1.152 177.349 176.117 0.134 0.000 1.402 118 I CA 0.250 61.551 61.300 0.002 0.000 1.112 118 I CB 0.317 38.269 38.000 -0.081 0.000 1.043 118 I HN 0.238 nan 8.210 nan 0.000 0.395 119 G N 1.189 110.087 108.800 0.163 0.000 2.195 119 G HA2 -0.284 3.676 3.960 0.000 0.000 0.224 119 G HA3 -0.284 3.676 3.960 0.000 0.000 0.224 119 G C 0.398 175.458 174.900 0.267 0.000 0.990 119 G CA -0.060 45.171 45.100 0.219 0.000 0.639 119 G HN 0.539 nan 8.290 nan 0.000 0.514 120 C N 1.956 121.379 119.300 0.205 0.000 2.633 120 C HA 0.522 4.983 4.460 0.000 0.000 0.415 120 C C 1.197 176.262 174.990 0.126 0.000 1.393 120 C CA -0.389 58.709 59.018 0.134 0.000 1.700 120 C CB -1.258 26.538 27.740 0.092 0.000 2.541 120 C HN 0.352 nan 8.230 nan 0.000 0.603 121 I N 5.746 126.343 120.570 0.045 0.000 2.353 121 I HA 0.272 4.442 4.170 0.000 0.000 0.293 121 I C -0.184 175.830 176.117 -0.171 0.000 0.992 121 I CA 0.236 61.454 61.300 -0.137 0.000 1.268 121 I CB 1.115 39.078 38.000 -0.060 0.000 1.387 121 I HN 0.638 nan 8.210 nan 0.000 0.478 122 D N 6.639 126.870 120.400 -0.280 0.000 2.453 122 D HA 0.118 4.758 4.640 0.000 0.000 0.238 122 D C -0.537 175.599 176.300 -0.274 0.000 1.088 122 D CA -0.366 53.508 54.000 -0.209 0.000 0.854 122 D CB 0.993 41.697 40.800 -0.161 0.000 1.076 122 D HN 0.482 nan 8.370 nan 0.000 0.533 123 E N 2.978 123.042 120.200 -0.227 0.000 2.028 123 E HA 0.535 4.885 4.350 0.000 0.000 0.266 123 E C -1.040 175.398 176.600 -0.270 0.000 0.962 123 E CA -0.704 55.525 56.400 -0.285 0.000 0.784 123 E CB 0.618 30.216 29.700 -0.171 0.000 1.114 123 E HN 0.492 nan 8.360 nan 0.000 0.414 124 A N 3.849 126.477 122.820 -0.320 0.000 2.295 124 A HA 0.280 4.600 4.320 0.000 0.000 0.318 124 A C 0.551 177.956 177.584 -0.298 0.000 1.134 124 A CA -0.658 51.196 52.037 -0.305 0.000 0.827 124 A CB 0.830 19.610 19.000 -0.367 0.000 1.136 124 A HN 0.735 nan 8.150 nan 0.000 0.493 125 K N -0.278 119.975 120.400 -0.245 0.000 2.367 125 K HA 0.081 4.401 4.320 0.000 0.000 0.194 125 K C -0.010 176.485 176.600 -0.176 0.000 1.027 125 K CA 1.181 57.365 56.287 -0.170 0.000 1.075 125 K CB 0.261 32.706 32.500 -0.092 0.000 0.845 125 K HN 0.625 nan 8.250 nan 0.000 0.529 126 D N 0.446 120.637 120.400 -0.349 0.000 3.154 126 D HA 0.123 4.763 4.640 0.000 0.000 0.278 126 D C 0.328 176.294 176.300 -0.557 0.000 1.460 126 D CA 0.293 53.955 54.000 -0.563 0.000 1.114 126 D CB -0.203 40.166 40.800 -0.718 0.000 1.151 126 D HN 0.262 nan 8.370 nan 0.000 0.376 127 F N -1.447 118.250 119.950 -0.421 0.000 2.662 127 F HA 0.697 5.224 4.527 0.000 0.000 0.312 127 F C -1.373 174.312 175.800 -0.192 0.000 1.113 127 F CA -1.547 56.273 58.000 -0.301 0.000 0.951 127 F CB 1.570 40.380 39.000 -0.315 0.000 1.344 127 F HN -0.185 nan 8.300 nan 0.000 0.462 128 I N 2.796 123.385 120.570 0.031 0.000 2.619 128 I HA 0.636 4.806 4.170 0.000 0.000 0.292 128 I C -0.842 175.241 176.117 -0.057 0.000 1.100 128 I CA -0.848 60.422 61.300 -0.049 0.000 1.043 128 I CB 2.021 39.963 38.000 -0.097 0.000 1.239 128 I HN 0.792 nan 8.210 nan 0.000 0.420 129 V N 2.201 121.999 119.914 -0.192 0.000 3.001 129 V HA 0.971 5.091 4.120 0.000 0.000 0.314 129 V C -0.579 175.402 176.094 -0.189 0.000 1.099 129 V CA -0.493 61.646 62.300 -0.269 0.000 0.989 129 V CB 2.070 33.549 31.823 -0.573 0.000 1.040 129 V HN 0.856 nan 8.190 nan 0.000 0.434 130 S N 0.966 116.600 115.700 -0.110 0.000 2.565 130 S HA 0.919 5.389 4.470 0.000 0.000 0.269 130 S C -0.283 174.315 174.600 -0.003 0.000 1.153 130 S CA 0.800 58.985 58.200 -0.026 0.000 0.835 130 S CB 1.195 64.417 63.200 0.037 0.000 1.122 130 S HN 3.042 nan 8.310 nan 0.000 0.462 131 G N 1.278 110.097 108.800 0.032 0.000 2.422 131 G HA2 -0.026 3.934 3.960 0.000 0.000 0.607 131 G HA3 -0.026 3.934 3.960 0.000 0.000 0.607 131 G C 0.481 175.400 174.900 0.031 0.000 1.270 131 G CA 0.612 45.736 45.100 0.040 0.000 0.992 131 G HN 1.709 nan 8.290 nan 0.000 0.499 132 T N -1.911 112.659 114.554 0.027 0.000 3.113 132 T HA 0.410 4.760 4.350 0.000 0.000 0.263 132 T C 1.520 176.227 174.700 0.011 0.000 1.143 132 T CA 1.869 63.980 62.100 0.018 0.000 1.090 132 T CB 0.212 69.083 68.868 0.006 0.000 0.922 132 T HN 2.066 nan 8.240 nan 0.000 0.521 133 A N 1.273 124.095 122.820 0.004 0.000 2.749 133 A HA 0.585 4.905 4.320 0.000 0.000 0.299 133 A C 1.891 179.466 177.584 -0.014 0.000 1.105 133 A CA 0.057 52.093 52.037 -0.002 0.000 0.987 133 A CB -0.129 18.866 19.000 -0.010 0.000 1.180 133 A HN 0.447 nan 8.150 nan 0.000 0.528 134 S N 0.193 115.888 115.700 -0.008 0.000 2.368 134 S HA -0.190 4.280 4.470 0.000 0.000 0.225 134 S C 1.226 175.846 174.600 0.033 0.000 1.030 134 S CA 1.594 59.764 58.200 -0.051 0.000 0.999 134 S CB -0.351 62.838 63.200 -0.019 0.000 0.844 134 S HN 0.495 nan 8.310 nan 0.000 0.459 135 D N 1.985 122.461 120.400 0.127 0.000 2.104 135 D HA -0.092 4.548 4.640 0.000 0.000 0.194 135 D C 2.260 178.644 176.300 0.140 0.000 0.994 135 D CA 1.490 55.608 54.000 0.196 0.000 0.830 135 D CB -0.570 40.302 40.800 0.120 0.000 0.959 135 D HN 0.476 nan 8.370 nan 0.000 0.452 136 Q N 0.166 120.002 119.800 0.061 0.000 2.050 136 Q HA -0.049 4.291 4.340 0.000 0.000 0.202 136 Q C 2.444 178.445 176.000 0.003 0.000 0.980 136 Q CA 0.747 56.567 55.803 0.028 0.000 0.840 136 Q CB -0.340 28.401 28.738 0.005 0.000 0.898 136 Q HN 0.291 nan 8.270 nan 0.000 0.424 137 L N -0.892 120.303 121.223 -0.046 0.000 2.042 137 L HA -0.190 4.150 4.340 0.000 0.000 0.210 137 L C 2.009 178.806 176.870 -0.121 0.000 1.076 137 L CA 0.940 55.704 54.840 -0.127 0.000 0.749 137 L CB -0.367 41.568 42.059 -0.206 0.000 0.893 137 L HN 0.204 nan 8.230 nan 0.000 0.432 138 F N 0.250 120.181 119.950 -0.031 0.000 2.171 138 F HA -0.122 4.405 4.527 0.000 0.000 0.300 138 F C 2.430 178.191 175.800 -0.064 0.000 1.090 138 F CA 1.306 59.300 58.000 -0.010 0.000 1.293 138 F CB -1.234 37.802 39.000 0.060 0.000 1.013 138 F HN 0.012 nan 8.300 nan 0.000 0.486 139 G N -0.573 108.318 108.800 0.152 0.000 2.404 139 G HA2 -0.214 3.746 3.960 0.000 0.000 0.215 139 G HA3 -0.214 3.746 3.960 0.000 0.000 0.215 139 G C 1.704 176.599 174.900 -0.009 0.000 1.174 139 G CA 0.759 45.896 45.100 0.062 0.000 0.780 139 G HN 0.061 nan 8.290 nan 0.000 0.537 140 M N 0.555 120.127 119.600 -0.048 0.000 2.059 140 M HA -0.053 4.427 4.480 0.000 0.000 0.259 140 M C 2.825 179.028 176.300 -0.160 0.000 1.072 140 M CA 0.820 56.066 55.300 -0.090 0.000 1.117 140 M CB -1.619 30.921 32.600 -0.100 0.000 1.320 140 M HN 0.286 nan 8.290 nan 0.000 0.408 141 C N 0.027 119.142 119.300 -0.309 0.000 2.413 141 C HA -0.156 4.304 4.460 0.000 0.000 0.276 141 C C 2.672 177.337 174.990 -0.543 0.000 1.236 141 C CA 1.094 59.722 59.018 -0.651 0.000 1.735 141 C CB -1.080 25.806 27.740 -1.424 0.000 2.031 141 C HN 0.551 nan 8.230 nan 0.000 0.474 142 E N 0.878 120.898 120.200 -0.299 0.000 2.160 142 E HA -0.140 4.210 4.350 0.000 0.000 0.195 142 E C 2.248 178.871 176.600 0.039 0.000 0.991 142 E CA 1.444 57.855 56.400 0.020 0.000 0.810 142 E CB -0.109 29.666 29.700 0.125 0.000 0.742 142 E HN 0.564 nan 8.360 nan 0.000 0.466 143 S N -1.067 114.626 115.700 -0.011 0.000 2.412 143 S HA 0.145 4.615 4.470 0.000 0.000 0.223 143 S C 1.749 176.350 174.600 0.002 0.000 1.048 143 S CA 0.218 58.422 58.200 0.006 0.000 0.954 143 S CB -0.023 63.174 63.200 -0.005 0.000 0.840 143 S HN 0.207 nan 8.310 nan 0.000 0.503 144 L N 0.032 121.239 121.223 -0.026 0.000 2.093 144 L HA 0.013 4.353 4.340 0.000 0.000 0.208 144 L C 0.937 177.805 176.870 -0.002 0.000 1.085 144 L CA 0.745 55.569 54.840 -0.027 0.000 0.755 144 L CB -0.446 41.581 42.059 -0.053 0.000 0.904 144 L HN 0.331 nan 8.230 nan 0.000 0.435 145 Y N 2.543 122.790 120.300 -0.088 0.000 2.511 145 Y HA 0.034 4.584 4.550 0.000 0.000 0.332 145 Y C 0.537 176.458 175.900 0.035 0.000 1.177 145 Y CA -0.347 57.741 58.100 -0.020 0.000 1.422 145 Y CB 0.343 38.813 38.460 0.017 0.000 1.271 145 Y HN 0.174 nan 8.280 nan 0.000 0.550 146 E N 6.182 125.949 120.200 -0.720 0.000 2.366 146 E HA 0.494 4.844 4.350 0.000 0.000 0.278 146 E C -3.184 172.968 176.600 -0.746 0.000 0.923 146 E CA -2.649 53.489 56.400 -0.437 0.000 0.761 146 E CB 2.131 31.708 29.700 -0.205 0.000 1.231 146 E HN 0.260 nan 8.360 nan 0.000 0.443 147 P HA 0.173 nan 4.420 nan 0.000 0.272 147 P C -0.868 176.379 177.300 -0.088 0.000 1.223 147 P CA -0.113 62.930 63.100 -0.096 0.000 0.784 147 P CB 0.167 31.904 31.700 0.063 0.000 0.923 148 N N -1.248 117.442 118.700 -0.017 0.000 2.747 148 N HA -0.174 4.566 4.740 0.000 0.000 0.249 148 N C -0.645 174.847 175.510 -0.029 0.000 1.107 148 N CA -0.106 52.940 53.050 -0.006 0.000 0.707 148 N CB -1.596 36.892 38.487 0.002 0.000 1.054 148 N HN 0.334 nan 8.380 nan 0.000 0.555 149 L N 0.499 121.687 121.223 -0.058 0.000 2.452 149 L HA 0.144 4.484 4.340 0.000 0.000 0.267 149 L C 1.238 178.103 176.870 -0.007 0.000 1.188 149 L CA 0.122 54.932 54.840 -0.050 0.000 0.821 149 L CB 0.367 42.379 42.059 -0.079 0.000 1.102 149 L HN 0.141 nan 8.230 nan 0.000 0.470 150 E N 2.329 122.528 120.200 -0.001 0.000 2.349 150 E HA 0.124 4.474 4.350 0.000 0.000 0.262 150 E C -1.629 174.987 176.600 0.026 0.000 1.088 150 E CA -1.690 54.717 56.400 0.012 0.000 0.899 150 E CB 0.785 30.489 29.700 0.007 0.000 1.044 150 E HN 0.320 nan 8.360 nan 0.000 0.420 151 P HA -0.212 nan 4.420 nan 0.000 0.217 151 P C 0.707 178.044 177.300 0.062 0.000 1.158 151 P CA 1.609 64.732 63.100 0.039 0.000 0.887 151 P CB 0.331 32.039 31.700 0.013 0.000 0.792 152 E N -0.957 119.267 120.200 0.039 0.000 2.110 152 E HA -0.158 4.192 4.350 0.000 0.000 0.193 152 E C 1.719 178.387 176.600 0.113 0.000 0.988 152 E CA 1.223 57.656 56.400 0.055 0.000 0.804 152 E CB -0.704 29.007 29.700 0.018 0.000 0.745 152 E HN 0.327 nan 8.360 nan 0.000 0.458 153 D N -0.286 120.155 120.400 0.069 0.000 2.183 153 D HA -0.068 4.572 4.640 0.000 0.000 0.205 153 D C 1.914 178.242 176.300 0.046 0.000 0.962 153 D CA 0.308 54.338 54.000 0.049 0.000 0.849 153 D CB -0.143 40.661 40.800 0.007 0.000 0.978 153 D HN 0.071 nan 8.370 nan 0.000 0.488 154 L N 0.734 121.990 121.223 0.055 0.000 2.012 154 L HA -0.156 4.184 4.340 0.000 0.000 0.210 154 L C 2.123 179.032 176.870 0.064 0.000 1.073 154 L CA 1.395 56.266 54.840 0.051 0.000 0.748 154 L CB -0.948 41.155 42.059 0.074 0.000 0.891 154 L HN -0.060 nan 8.230 nan 0.000 0.431 155 F N 0.673 120.613 119.950 -0.017 0.000 2.087 155 F HA -0.265 4.262 4.527 0.000 0.000 0.299 155 F C 2.338 178.125 175.800 -0.022 0.000 1.100 155 F CA 2.184 60.170 58.000 -0.023 0.000 1.226 155 F CB -0.331 38.651 39.000 -0.030 0.000 0.983 155 F HN 0.222 nan 8.300 nan 0.000 0.479 156 E N -0.127 119.996 120.200 -0.129 0.000 2.051 156 E HA -0.158 4.192 4.350 0.000 0.000 0.192 156 E C 2.273 178.744 176.600 -0.215 0.000 0.991 156 E CA 1.869 58.140 56.400 -0.215 0.000 0.799 156 E CB -1.086 28.595 29.700 -0.032 0.000 0.748 156 E HN 0.426 nan 8.360 nan 0.000 0.449 157 T N 2.308 116.785 114.554 -0.127 0.000 2.643 157 T HA -0.118 4.232 4.350 0.000 0.000 0.264 157 T C 2.089 176.719 174.700 -0.115 0.000 1.045 157 T CA 1.107 63.147 62.100 -0.099 0.000 1.155 157 T CB -0.362 68.472 68.868 -0.056 0.000 0.863 157 T HN 0.142 nan 8.240 nan 0.000 0.420 158 I N 0.700 121.203 120.570 -0.113 0.000 2.286 158 I HA -0.199 3.971 4.170 0.000 0.000 0.248 158 I C 2.370 178.379 176.117 -0.180 0.000 1.115 158 I CA 1.085 62.320 61.300 -0.108 0.000 1.392 158 I CB -0.083 37.881 38.000 -0.059 0.000 1.065 158 I HN 0.157 nan 8.210 nan 0.000 0.418 159 S N 0.432 115.941 115.700 -0.319 0.000 2.368 159 S HA -0.207 4.263 4.470 0.000 0.000 0.225 159 S C 1.860 176.331 174.600 -0.214 0.000 1.030 159 S CA 1.156 59.147 58.200 -0.348 0.000 0.999 159 S CB -0.220 62.596 63.200 -0.641 0.000 0.844 159 S HN 0.505 nan 8.310 nan 0.000 0.459 160 Q N 0.822 120.508 119.800 -0.191 0.000 2.119 160 Q HA 0.090 4.430 4.340 0.000 0.000 0.201 160 Q C 2.506 178.445 176.000 -0.101 0.000 0.972 160 Q CA 1.283 57.011 55.803 -0.124 0.000 0.847 160 Q CB -0.703 27.972 28.738 -0.106 0.000 0.903 160 Q HN 0.561 nan 8.270 nan 0.000 0.433 161 A N 0.889 123.643 122.820 -0.110 0.000 1.877 161 A HA -0.173 4.147 4.320 0.000 0.000 0.216 161 A C 2.169 179.696 177.584 -0.094 0.000 1.186 161 A CA 1.407 53.380 52.037 -0.106 0.000 0.620 161 A CB -0.687 18.238 19.000 -0.126 0.000 0.822 161 A HN 0.329 nan 8.150 nan 0.000 0.443 162 L N -1.114 120.051 121.223 -0.095 0.000 2.005 162 L HA -0.076 4.264 4.340 0.000 0.000 0.207 162 L C 2.224 179.062 176.870 -0.055 0.000 1.072 162 L CA 1.432 56.228 54.840 -0.074 0.000 0.744 162 L CB -0.407 41.608 42.059 -0.074 0.000 0.895 162 L HN 0.253 nan 8.230 nan 0.000 0.433 163 L N 0.322 121.509 121.223 -0.061 0.000 2.012 163 L HA -0.241 4.099 4.340 0.000 0.000 0.210 163 L C 2.386 179.240 176.870 -0.027 0.000 1.073 163 L CA 1.716 56.533 54.840 -0.038 0.000 0.748 163 L CB -1.507 40.523 42.059 -0.047 0.000 0.891 163 L HN 0.434 nan 8.230 nan 0.000 0.431 164 N N -0.800 117.877 118.700 -0.038 0.000 2.331 164 N HA -0.068 4.672 4.740 0.000 0.000 0.180 164 N C 1.747 177.243 175.510 -0.024 0.000 1.019 164 N CA 1.203 54.236 53.050 -0.028 0.000 0.881 164 N CB 0.034 38.501 38.487 -0.033 0.000 0.972 164 N HN 0.360 nan 8.380 nan 0.000 0.435 165 A N 1.248 124.048 122.820 -0.033 0.000 1.872 165 A HA 0.103 4.423 4.320 0.000 0.000 0.214 165 A C 2.388 179.961 177.584 -0.017 0.000 1.187 165 A CA 1.574 53.594 52.037 -0.029 0.000 0.614 165 A CB -0.690 18.283 19.000 -0.045 0.000 0.826 165 A HN 0.274 nan 8.150 nan 0.000 0.442 166 A N 0.033 122.845 122.820 -0.014 0.000 1.933 166 A HA -0.183 4.137 4.320 0.000 0.000 0.218 166 A C 1.611 179.197 177.584 0.004 0.000 1.175 166 A CA 1.889 53.926 52.037 -0.001 0.000 0.628 166 A CB -0.576 18.431 19.000 0.011 0.000 0.814 166 A HN 0.426 nan 8.150 nan 0.000 0.444 167 D N -0.885 119.517 120.400 0.004 0.000 2.350 167 D HA -0.035 4.605 4.640 0.000 0.000 0.216 167 D C 1.392 177.694 176.300 0.003 0.000 0.968 167 D CA 0.546 54.551 54.000 0.008 0.000 0.894 167 D CB -0.034 40.772 40.800 0.009 0.000 0.909 167 D HN 0.176 nan 8.370 nan 0.000 0.520 168 R N 0.648 121.146 120.500 -0.002 0.000 2.507 168 R HA 0.134 4.474 4.340 0.000 0.000 0.298 168 R C -0.461 175.836 176.300 -0.005 0.000 0.999 168 R CA -0.127 55.971 56.100 -0.003 0.000 1.082 168 R CB 0.382 30.681 30.300 -0.002 0.000 1.246 168 R HN 0.035 nan 8.270 nan 0.000 0.553 169 D N -0.831 119.563 120.400 -0.009 0.000 2.629 169 D HA 0.327 4.967 4.640 0.000 0.000 0.250 169 D C 0.571 176.854 176.300 -0.029 0.000 1.126 169 D CA -0.375 53.615 54.000 -0.016 0.000 0.852 169 D CB 1.866 42.658 40.800 -0.013 0.000 1.335 169 D HN -0.015 nan 8.370 nan 0.000 0.518 170 A N 3.643 126.440 122.820 -0.038 0.000 1.969 170 A HA -0.010 4.310 4.320 0.000 0.000 0.218 170 A C 1.802 179.330 177.584 -0.094 0.000 1.169 170 A CA 0.868 52.869 52.037 -0.060 0.000 0.635 170 A CB -0.311 18.657 19.000 -0.055 0.000 0.810 170 A HN 0.669 nan 8.150 nan 0.000 0.445 171 L N -0.520 120.656 121.223 -0.079 0.000 2.592 171 L HA 0.175 4.515 4.340 0.000 0.000 0.227 171 L C 0.181 177.001 176.870 -0.083 0.000 1.127 171 L CA -0.177 54.605 54.840 -0.098 0.000 0.884 171 L CB 0.094 42.110 42.059 -0.072 0.000 1.065 171 L HN 0.127 nan 8.230 nan 0.000 0.457 172 S N -0.932 114.734 115.700 -0.057 0.000 2.600 172 S HA 0.876 5.346 4.470 0.000 0.000 0.300 172 S C 0.302 174.903 174.600 0.002 0.000 1.087 172 S CA 0.063 58.253 58.200 -0.016 0.000 0.965 172 S CB 2.401 65.603 63.200 0.003 0.000 1.089 172 S HN 0.406 nan 8.310 nan 0.000 0.496 173 G N 0.609 109.447 108.800 0.062 0.000 2.317 173 G HA2 0.025 3.985 3.960 0.000 0.000 0.196 173 G HA3 0.025 3.985 3.960 0.000 0.000 0.196 173 G C -1.247 173.817 174.900 0.272 0.000 1.255 173 G CA -0.066 45.110 45.100 0.127 0.000 1.243 173 G HN 0.814 nan 8.290 nan 0.000 0.535 174 W N 0.806 122.126 121.300 0.034 0.000 4.973 174 W HA 0.235 4.895 4.660 0.000 0.000 0.350 174 W C 1.266 177.819 176.519 0.057 0.000 1.280 174 W CA 2.531 59.903 57.345 0.044 0.000 0.854 174 W CB -1.447 28.043 29.460 0.049 0.000 2.367 174 W HN 2.609 nan 8.180 nan 0.000 1.511 175 G N -1.237 107.688 108.800 0.209 0.000 2.406 175 G HA2 0.573 4.533 3.960 0.000 0.000 0.680 175 G HA3 0.573 4.533 3.960 0.000 0.000 0.680 175 G C -0.955 174.010 174.900 0.109 0.000 1.338 175 G CA -0.281 44.903 45.100 0.140 0.000 0.941 175 G HN 1.492 nan 8.290 nan 0.000 0.633 176 A N -1.117 121.741 122.820 0.064 0.000 2.589 176 A HA 0.992 5.313 4.320 0.000 0.000 0.296 176 A C -1.098 176.425 177.584 -0.101 0.000 1.062 176 A CA 0.125 52.161 52.037 -0.001 0.000 0.686 176 A CB 1.929 20.930 19.000 0.000 0.000 1.282 176 A HN 2.321 nan 8.150 nan 0.000 0.404 177 V N 1.517 121.326 119.914 -0.175 0.000 2.789 177 V HA 0.785 4.905 4.120 0.000 0.000 0.311 177 V C -1.264 174.727 176.094 -0.170 0.000 1.073 177 V CA -0.424 61.664 62.300 -0.354 0.000 0.921 177 V CB 2.053 33.504 31.823 -0.621 0.000 1.009 177 V HN 1.054 nan 8.190 nan 0.000 0.426 178 V N 6.205 126.019 119.914 -0.167 0.000 2.709 178 V HA 0.548 4.668 4.120 0.000 0.000 0.308 178 V C -1.495 174.540 176.094 -0.098 0.000 1.062 178 V CA -0.711 61.581 62.300 -0.014 0.000 0.901 178 V CB 1.939 33.836 31.823 0.123 0.000 1.003 178 V HN 0.809 nan 8.190 nan 0.000 0.425 179 Y N 4.135 124.369 120.300 -0.110 0.000 2.328 179 Y HA 0.595 5.145 4.550 0.000 0.000 0.337 179 Y C -0.015 175.789 175.900 -0.160 0.000 0.966 179 Y CA -0.928 57.050 58.100 -0.203 0.000 1.136 179 Y CB 1.647 39.857 38.460 -0.416 0.000 1.170 179 Y HN 0.352 nan 8.280 nan 0.000 0.470 180 I N 5.964 126.531 120.570 -0.005 0.000 2.339 180 I HA 0.342 4.512 4.170 0.000 0.000 0.290 180 I C -0.368 175.718 176.117 -0.050 0.000 0.994 180 I CA -0.831 60.470 61.300 0.001 0.000 1.191 180 I CB 0.936 38.942 38.000 0.009 0.000 1.343 180 I HN 0.526 nan 8.210 nan 0.000 0.458 181 I N 6.987 127.523 120.570 -0.056 0.000 2.406 181 I HA 0.365 4.535 4.170 0.000 0.000 0.290 181 I C 0.074 176.197 176.117 0.011 0.000 0.999 181 I CA -0.448 60.819 61.300 -0.054 0.000 1.124 181 I CB 1.481 39.409 38.000 -0.120 0.000 1.289 181 I HN 0.439 nan 8.210 nan 0.000 0.441 182 K N 4.279 124.695 120.400 0.026 0.000 2.352 182 K HA 0.487 4.807 4.320 0.000 0.000 0.240 182 K C 0.534 177.164 176.600 0.050 0.000 1.017 182 K CA -1.040 55.268 56.287 0.036 0.000 0.851 182 K CB 1.620 34.132 32.500 0.019 0.000 1.261 182 K HN 0.233 nan 8.250 nan 0.000 0.451 183 K N 1.428 121.853 120.400 0.043 0.000 2.074 183 K HA -0.200 4.120 4.320 0.000 0.000 0.209 183 K C 1.127 177.740 176.600 0.022 0.000 1.048 183 K CA 2.173 58.480 56.287 0.034 0.000 0.926 183 K CB -0.083 32.430 32.500 0.021 0.000 0.713 183 K HN 0.732 nan 8.250 nan 0.000 0.444 184 D N 0.028 120.440 120.400 0.020 0.000 2.414 184 D HA -0.070 4.570 4.640 0.000 0.000 0.237 184 D C 0.700 177.015 176.300 0.026 0.000 0.975 184 D CA 0.342 54.351 54.000 0.016 0.000 0.917 184 D CB -0.170 40.635 40.800 0.008 0.000 1.061 184 D HN 0.386 nan 8.370 nan 0.000 0.480 185 E N 0.475 120.689 120.200 0.023 0.000 2.235 185 E HA 0.571 4.921 4.350 0.000 0.000 0.265 185 E C -1.055 175.559 176.600 0.023 0.000 0.940 185 E CA -1.094 55.319 56.400 0.021 0.000 0.819 185 E CB 2.798 32.499 29.700 0.001 0.000 1.206 185 E HN -0.139 nan 8.360 nan 0.000 0.409 186 V N 1.879 121.807 119.914 0.024 0.000 2.525 186 V HA 0.298 4.418 4.120 0.000 0.000 0.299 186 V C -0.705 175.373 176.094 -0.026 0.000 1.034 186 V CA -0.812 61.493 62.300 0.008 0.000 0.863 186 V CB 1.754 33.620 31.823 0.071 0.000 0.999 186 V HN 0.599 nan 8.190 nan 0.000 0.423 187 V N 4.323 124.193 119.914 -0.073 0.000 2.513 187 V HA 0.567 4.687 4.120 0.000 0.000 0.299 187 V C -0.167 175.803 176.094 -0.207 0.000 1.035 187 V CA -0.915 61.312 62.300 -0.121 0.000 0.889 187 V CB 1.930 33.671 31.823 -0.137 0.000 0.988 187 V HN 0.844 nan 8.190 nan 0.000 0.440 188 K N 4.472 124.711 120.400 -0.269 0.000 2.358 188 K HA 0.633 4.953 4.320 0.000 0.000 0.260 188 K C -0.812 175.644 176.600 -0.240 0.000 0.956 188 K CA -0.694 55.309 56.287 -0.472 0.000 0.834 188 K CB 1.214 33.358 32.500 -0.594 0.000 1.102 188 K HN 0.697 nan 8.250 nan 0.000 0.431 189 R N 3.513 123.893 120.500 -0.199 0.000 2.480 189 R HA 0.259 4.599 4.340 0.000 0.000 0.306 189 R C -1.236 175.082 176.300 0.030 0.000 0.958 189 R CA -0.836 55.251 56.100 -0.021 0.000 0.861 189 R CB 1.151 31.421 30.300 -0.050 0.000 1.171 189 R HN 0.459 nan 8.270 nan 0.000 0.445 190 Y N 2.891 123.171 120.300 -0.034 0.000 2.304 190 Y HA 0.280 4.830 4.550 0.000 0.000 0.328 190 Y C 0.578 176.497 175.900 0.032 0.000 1.123 190 Y CA -0.313 57.782 58.100 -0.009 0.000 1.218 190 Y CB 0.798 39.244 38.460 -0.024 0.000 1.207 190 Y HN 0.268 nan 8.280 nan 0.000 0.495 191 L N 2.959 124.269 121.223 0.145 0.000 2.352 191 L HA 0.516 4.856 4.340 0.000 0.000 0.269 191 L C -0.135 176.791 176.870 0.092 0.000 1.034 191 L CA -1.223 53.683 54.840 0.110 0.000 0.806 191 L CB 1.361 43.451 42.059 0.051 0.000 1.244 191 L HN 0.460 nan 8.230 nan 0.000 0.447 192 K N 3.109 123.550 120.400 0.068 0.000 2.211 192 K HA 0.668 4.988 4.320 0.000 0.000 0.275 192 K C -0.805 175.819 176.600 0.040 0.000 1.024 192 K CA -0.411 55.906 56.287 0.050 0.000 0.887 192 K CB 1.005 33.528 32.500 0.038 0.000 1.084 192 K HN 0.663 nan 8.250 nan 0.000 0.463 193 M N 0.993 120.618 119.600 0.042 0.000 2.813 193 M HA 0.473 4.953 4.480 0.000 0.000 0.270 193 M C -1.197 175.134 176.300 0.052 0.000 1.267 193 M CA -1.193 54.133 55.300 0.043 0.000 0.822 193 M CB 1.471 34.102 32.600 0.051 0.000 1.671 193 M HN 0.310 nan 8.290 nan 0.000 0.468 194 R N 0.882 121.418 120.500 0.059 0.000 2.756 194 R HA 0.154 4.494 4.340 0.000 0.000 0.264 194 R C -0.361 176.010 176.300 0.118 0.000 1.026 194 R CA -0.296 55.847 56.100 0.072 0.000 1.121 194 R CB 0.059 30.402 30.300 0.071 0.000 0.999 194 R HN 0.561 nan 8.270 nan 0.000 0.449 195 Q N 1.837 121.709 119.800 0.121 0.000 2.211 195 Q HA 0.093 4.433 4.340 0.000 0.000 0.301 195 Q C -0.855 175.353 176.000 0.347 0.000 0.884 195 Q CA -0.028 55.884 55.803 0.182 0.000 1.115 195 Q CB 0.509 29.236 28.738 -0.018 0.000 1.217 195 Q HN 0.650 nan 8.270 nan 0.000 0.451 196 D N 0.000 120.571 120.400 0.285 0.000 6.856 196 D HA 0.000 4.640 4.640 0.000 0.000 0.175 196 D CA 0.000 54.134 54.000 0.223 0.000 0.868 196 D CB 0.000 40.874 40.800 0.124 0.000 0.688 196 D HN 0.000 nan 8.370 nan 0.000 0.683