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 3dci_1_A DATA FIRST_RESID 2 DATA SEQUENCE KTVLAFGDSL TWGADPATGL RHPVEHRWPD VLEAELAGKA KVHPEGLGGR DATA SEQUENCE TTCYDDHAGP ACRNGARALE VALSCHXPLD LVIIXLGTND IKPVHGGRAE DATA SEQUENCE AAVSGXRRLA QIVETFIYKP REAVPKLLIV APPPCVAGPG GEPAGGRDIE DATA SEQUENCE QSXRLAPLYR KLAAELGHHF FDAGSVASAS PVDGVHLDAS ATAAIGRALA DATA SEQUENCE APVRDIL 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.581 176.600 -0.032 0.000 0.988 2 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 2 K CB 0.000 32.480 32.500 -0.034 0.000 1.064 3 T N -2.158 112.385 114.554 -0.018 0.000 2.861 3 T HA 0.761 5.111 4.350 -0.000 0.000 0.287 3 T C -0.537 174.157 174.700 -0.009 0.000 1.003 3 T CA -0.741 61.353 62.100 -0.010 0.000 0.977 3 T CB 1.548 70.475 68.868 0.098 0.000 0.996 3 T HN 0.165 nan 8.240 nan 0.000 0.448 4 V N 3.417 123.303 119.914 -0.047 0.000 2.638 4 V HA 0.549 4.669 4.120 -0.000 0.000 0.306 4 V C -0.777 175.322 176.094 0.009 0.000 1.052 4 V CA -0.953 61.333 62.300 -0.023 0.000 0.885 4 V CB 1.704 33.501 31.823 -0.044 0.000 0.999 4 V HN 0.979 nan 8.190 nan 0.000 0.424 5 L N 4.707 125.963 121.223 0.056 0.000 2.264 5 L HA 0.841 5.181 4.340 -0.000 0.000 0.289 5 L C 0.374 177.312 176.870 0.113 0.000 1.044 5 L CA -0.038 54.848 54.840 0.076 0.000 0.807 5 L CB 1.146 43.248 42.059 0.072 0.000 1.192 5 L HN 0.776 nan 8.230 nan 0.000 0.425 6 A N 5.679 128.550 122.820 0.084 0.000 2.412 6 A HA 0.468 4.788 4.320 -0.000 0.000 0.334 6 A C -1.093 176.592 177.584 0.168 0.000 1.419 6 A CA -0.322 51.782 52.037 0.111 0.000 0.930 6 A CB -0.450 18.385 19.000 -0.276 0.000 1.149 6 A HN 0.616 nan 8.150 nan 0.000 0.515 7 F N 2.830 122.863 119.950 0.137 0.000 2.411 7 F HA 0.677 5.204 4.527 -0.000 0.000 0.352 7 F C 0.527 176.437 175.800 0.183 0.000 1.123 7 F CA 0.347 58.415 58.000 0.113 0.000 1.044 7 F CB 1.381 40.428 39.000 0.077 0.000 1.135 7 F HN 0.705 nan 8.300 nan 0.000 0.461 8 G N 4.136 112.775 108.800 -0.269 0.000 2.578 8 G HA2 0.386 4.346 3.960 -0.000 0.000 0.302 8 G HA3 0.386 4.346 3.960 -0.000 0.000 0.302 8 G C -1.711 173.101 174.900 -0.147 0.000 1.243 8 G CA -0.383 44.672 45.100 -0.075 0.000 0.843 8 G HN 0.556 nan 8.290 nan 0.000 0.486 9 D N -1.714 118.704 120.400 0.030 0.000 2.577 9 D HA 0.418 5.058 4.640 -0.000 0.000 0.248 9 D C 1.933 178.317 176.300 0.140 0.000 1.181 9 D CA 0.807 54.831 54.000 0.039 0.000 1.083 9 D CB 0.030 40.868 40.800 0.063 0.000 1.198 9 D HN 0.651 nan 8.370 nan 0.000 0.626 10 S N -0.972 114.833 115.700 0.176 0.000 2.442 10 S HA -0.110 4.360 4.470 -0.000 0.000 0.236 10 S C 1.942 176.764 174.600 0.371 0.000 1.007 10 S CA 0.561 58.935 58.200 0.292 0.000 0.965 10 S CB -0.942 62.408 63.200 0.251 0.000 0.773 10 S HN 0.472 nan 8.310 nan 0.000 0.504 11 L N 0.743 122.166 121.223 0.333 0.000 2.201 11 L HA -0.033 4.307 4.340 -0.000 0.000 0.212 11 L C 2.668 179.783 176.870 0.408 0.000 1.105 11 L CA 1.383 56.435 54.840 0.354 0.000 0.775 11 L CB -1.122 41.111 42.059 0.289 0.000 0.913 11 L HN 0.391 nan 8.230 nan 0.000 0.440 12 T N -1.765 113.007 114.554 0.363 0.000 2.939 12 T HA -0.131 4.219 4.350 -0.000 0.000 0.254 12 T C 1.371 176.080 174.700 0.015 0.000 1.041 12 T CA 0.409 62.624 62.100 0.191 0.000 1.142 12 T CB -0.237 68.752 68.868 0.203 0.000 0.874 12 T HN 0.418 nan 8.240 nan 0.000 0.452 13 W N 2.270 123.542 121.300 -0.048 0.000 2.321 13 W HA -0.004 4.656 4.660 0.000 0.000 0.306 13 W C 1.235 177.736 176.519 -0.029 0.000 1.217 13 W CA 1.719 59.028 57.345 -0.060 0.000 1.257 13 W CB -0.409 29.024 29.460 -0.045 0.000 1.145 13 W HN 0.397 nan 8.180 nan 0.000 0.509 14 G N -0.350 108.486 108.800 0.061 0.000 2.683 14 G HA2 0.157 4.117 3.960 -0.000 0.000 0.234 14 G HA3 0.157 4.117 3.960 -0.000 0.000 0.234 14 G C -0.268 174.442 174.900 -0.317 0.000 1.135 14 G CA -0.475 44.603 45.100 -0.035 0.000 0.975 14 G HN 0.783 nan 8.290 nan 0.000 0.511 15 A N 0.446 123.271 122.820 0.008 0.000 2.366 15 A HA 0.640 4.960 4.320 -0.000 0.000 0.272 15 A C 0.405 177.776 177.584 -0.356 0.000 1.135 15 A CA 0.337 52.343 52.037 -0.053 0.000 0.804 15 A CB 0.521 19.560 19.000 0.064 0.000 1.064 15 A HN 0.834 nan 8.150 nan 0.000 0.499 16 D N 2.986 123.117 120.400 -0.448 0.000 2.425 16 D HA 0.252 4.892 4.640 -0.000 0.000 0.247 16 D C -1.528 174.723 176.300 -0.082 0.000 1.147 16 D CA -1.008 52.840 54.000 -0.252 0.000 0.879 16 D CB 0.959 41.672 40.800 -0.146 0.000 1.179 16 D HN 0.215 nan 8.370 nan 0.000 0.456 17 P HA -0.139 nan 4.420 nan 0.000 0.216 17 P C 0.529 177.853 177.300 0.040 0.000 1.150 17 P CA 1.301 64.449 63.100 0.080 0.000 0.837 17 P CB 0.157 31.938 31.700 0.135 0.000 0.786 18 A N -0.563 122.276 122.820 0.032 0.000 1.843 18 A HA -0.099 4.221 4.320 -0.000 0.000 0.213 18 A C 2.268 179.856 177.584 0.007 0.000 1.202 18 A CA 2.365 54.417 52.037 0.024 0.000 0.607 18 A CB -1.735 17.282 19.000 0.028 0.000 0.847 18 A HN 0.316 nan 8.150 nan 0.000 0.445 19 T N -4.665 109.888 114.554 -0.002 0.000 3.035 19 T HA 0.374 4.724 4.350 -0.000 0.000 0.259 19 T C 1.567 176.260 174.700 -0.012 0.000 1.078 19 T CA 1.264 63.362 62.100 -0.003 0.000 1.132 19 T CB 0.037 68.906 68.868 0.002 0.000 0.900 19 T HN 1.781 nan 8.240 nan 0.000 0.480 20 G N 1.366 110.143 108.800 -0.038 0.000 2.184 20 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.264 20 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.264 20 G C 0.041 174.990 174.900 0.080 0.000 0.975 20 G CA 0.401 45.481 45.100 -0.034 0.000 0.642 20 G HN 0.642 nan 8.290 nan 0.000 0.536 21 L N -0.130 121.121 121.223 0.047 0.000 2.456 21 L HA 0.450 4.790 4.340 -0.000 0.000 0.257 21 L C 1.429 178.246 176.870 -0.089 0.000 1.162 21 L CA -0.918 53.971 54.840 0.081 0.000 0.808 21 L CB 0.578 42.654 42.059 0.027 0.000 1.136 21 L HN 0.180 nan 8.230 nan 0.000 0.466 22 R N 0.580 120.932 120.500 -0.246 0.000 2.491 22 R HA 0.087 4.427 4.340 -0.000 0.000 0.283 22 R C -0.257 175.797 176.300 -0.408 0.000 1.072 22 R CA -0.593 55.057 56.100 -0.750 0.000 1.048 22 R CB 0.355 30.044 30.300 -1.017 0.000 0.983 22 R HN 0.441 nan 8.270 nan 0.000 0.450 23 H N 3.991 122.882 119.070 -0.298 0.000 2.852 23 H HA 0.053 4.610 4.556 0.000 0.000 0.362 23 H C -1.901 173.345 175.328 -0.137 0.000 1.122 23 H CA -1.686 54.281 56.048 -0.135 0.000 1.419 23 H CB 0.108 29.831 29.762 -0.065 0.000 1.401 23 H HN 0.466 nan 8.280 nan 0.000 0.609 24 P HA -0.127 nan 4.420 nan 0.000 0.265 24 P C 1.273 178.537 177.300 -0.060 0.000 1.187 24 P CA 0.200 63.298 63.100 -0.002 0.000 0.766 24 P CB 0.711 32.421 31.700 0.016 0.000 0.820 25 V N 2.927 122.776 119.914 -0.107 0.000 2.392 25 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 25 V C 1.563 177.575 176.094 -0.137 0.000 1.059 25 V CA 2.193 64.419 62.300 -0.123 0.000 1.051 25 V CB -1.038 30.717 31.823 -0.115 0.000 0.658 25 V HN 0.530 nan 8.190 nan 0.000 0.455 26 E N -0.704 119.374 120.200 -0.203 0.000 2.331 26 E HA -0.209 4.141 4.350 -0.000 0.000 0.199 26 E C 1.670 178.081 176.600 -0.315 0.000 1.008 26 E CA 1.709 57.939 56.400 -0.285 0.000 0.843 26 E CB -0.362 29.100 29.700 -0.396 0.000 0.761 26 E HN 0.883 nan 8.360 nan 0.000 0.507 27 H N -0.985 118.049 119.070 -0.059 0.000 2.652 27 H HA 0.286 4.842 4.556 -0.000 0.000 0.274 27 H C 0.016 175.315 175.328 -0.048 0.000 1.021 27 H CA -0.527 55.477 56.048 -0.073 0.000 1.187 27 H CB 0.555 30.233 29.762 -0.140 0.000 1.505 27 H HN -0.145 nan 8.280 nan 0.000 0.530 28 R N 1.748 122.270 120.500 0.038 0.000 2.438 28 R HA -0.036 4.304 4.340 -0.000 0.000 0.287 28 R C 0.799 177.113 176.300 0.023 0.000 1.077 28 R CA -0.277 55.825 56.100 0.002 0.000 1.034 28 R CB 0.695 30.920 30.300 -0.126 0.000 0.993 28 R HN 0.544 nan 8.270 nan 0.000 0.459 29 W N 3.932 125.237 121.300 0.009 0.000 2.358 29 W HA -0.018 4.642 4.660 -0.000 0.000 0.303 29 W C -1.453 175.051 176.519 -0.025 0.000 1.208 29 W CA 0.833 58.175 57.345 -0.005 0.000 1.274 29 W CB -1.565 27.900 29.460 0.009 0.000 1.138 29 W HN 0.411 nan 8.180 nan 0.000 0.515 30 P HA -0.181 nan 4.420 nan 0.000 0.216 30 P C 1.117 178.299 177.300 -0.196 0.000 1.153 30 P CA 2.663 65.456 63.100 -0.511 0.000 0.848 30 P CB -0.283 30.968 31.700 -0.749 0.000 0.787 31 D N -1.000 119.295 120.400 -0.175 0.000 2.117 31 D HA -0.127 4.513 4.640 -0.000 0.000 0.197 31 D C 1.791 178.055 176.300 -0.060 0.000 0.987 31 D CA 0.839 54.771 54.000 -0.113 0.000 0.829 31 D CB -0.395 40.336 40.800 -0.115 0.000 0.961 31 D HN -0.181 nan 8.370 nan 0.000 0.460 32 V N 0.489 120.393 119.914 -0.017 0.000 2.261 32 V HA -0.211 3.909 4.120 -0.000 0.000 0.246 32 V C 2.464 178.573 176.094 0.025 0.000 1.047 32 V CA 1.509 63.819 62.300 0.017 0.000 1.015 32 V CB -0.656 31.207 31.823 0.066 0.000 0.642 32 V HN 0.309 nan 8.190 nan 0.000 0.446 33 L N 0.423 121.689 121.223 0.072 0.000 2.013 33 L HA -0.233 4.107 4.340 -0.000 0.000 0.212 33 L C 2.456 179.326 176.870 0.000 0.000 1.073 33 L CA 2.541 57.418 54.840 0.062 0.000 0.753 33 L CB -0.770 41.389 42.059 0.167 0.000 0.890 33 L HN 0.494 nan 8.230 nan 0.000 0.432 34 E N -0.740 119.444 120.200 -0.028 0.000 2.051 34 E HA -0.250 4.100 4.350 -0.000 0.000 0.192 34 E C 2.099 178.669 176.600 -0.050 0.000 0.991 34 E CA 1.226 57.591 56.400 -0.058 0.000 0.799 34 E CB -0.243 29.403 29.700 -0.091 0.000 0.748 34 E HN 0.624 nan 8.360 nan 0.000 0.449 35 A N 1.297 124.090 122.820 -0.045 0.000 1.908 35 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 35 A C 1.988 179.553 177.584 -0.032 0.000 1.181 35 A CA 1.623 53.636 52.037 -0.040 0.000 0.627 35 A CB -0.490 18.485 19.000 -0.041 0.000 0.818 35 A HN 0.257 nan 8.150 nan 0.000 0.445 36 E N 0.103 120.288 120.200 -0.026 0.000 2.110 36 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 36 E C 1.873 178.455 176.600 -0.030 0.000 0.988 36 E CA 0.890 57.276 56.400 -0.025 0.000 0.804 36 E CB -0.425 29.262 29.700 -0.022 0.000 0.745 36 E HN 0.694 nan 8.360 nan 0.000 0.458 37 L N 0.155 121.358 121.223 -0.034 0.000 2.478 37 L HA 0.086 4.426 4.340 -0.000 0.000 0.223 37 L C 0.922 177.771 176.870 -0.035 0.000 1.140 37 L CA 0.374 55.191 54.840 -0.037 0.000 0.842 37 L CB -0.379 41.654 42.059 -0.043 0.000 0.953 37 L HN 0.011 nan 8.230 nan 0.000 0.452 38 A N 0.415 123.215 122.820 -0.035 0.000 2.739 38 A HA -0.106 4.214 4.320 -0.000 0.000 0.296 38 A C 1.360 178.926 177.584 -0.031 0.000 1.488 38 A CA 0.779 52.798 52.037 -0.031 0.000 0.746 38 A CB -1.888 17.097 19.000 -0.026 0.000 1.047 38 A HN 0.928 nan 8.150 nan 0.000 0.477 39 G N -1.156 107.623 108.800 -0.036 0.000 2.217 39 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.246 39 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.246 39 G C 0.922 175.802 174.900 -0.033 0.000 0.990 39 G CA 1.334 46.414 45.100 -0.033 0.000 0.627 39 G HN 1.563 nan 8.290 nan 0.000 0.522 40 K N 0.781 121.160 120.400 -0.035 0.000 2.057 40 K HA 0.424 4.744 4.320 -0.000 0.000 0.206 40 K C 1.203 177.779 176.600 -0.041 0.000 1.050 40 K CA 1.709 57.976 56.287 -0.034 0.000 0.935 40 K CB -0.125 32.354 32.500 -0.034 0.000 0.715 40 K HN 1.093 nan 8.250 nan 0.000 0.439 41 A N 0.727 123.515 122.820 -0.053 0.000 2.454 41 A HA 0.451 4.771 4.320 -0.000 0.000 0.302 41 A C -1.501 176.024 177.584 -0.098 0.000 1.079 41 A CA -0.813 51.183 52.037 -0.069 0.000 0.731 41 A CB 1.482 20.441 19.000 -0.068 0.000 1.299 41 A HN 0.204 nan 8.150 nan 0.000 0.413 42 K N 1.347 121.665 120.400 -0.137 0.000 2.213 42 K HA 0.604 4.924 4.320 -0.000 0.000 0.270 42 K C -1.430 174.948 176.600 -0.370 0.000 1.002 42 K CA -0.334 55.814 56.287 -0.232 0.000 0.868 42 K CB 1.252 33.615 32.500 -0.228 0.000 1.093 42 K HN 0.424 nan 8.250 nan 0.000 0.454 43 V N 5.250 124.947 119.914 -0.362 0.000 2.370 43 V HA 0.222 4.342 4.120 -0.000 0.000 0.283 43 V C -0.493 175.331 176.094 -0.449 0.000 1.023 43 V CA -0.875 61.215 62.300 -0.349 0.000 0.857 43 V CB 1.178 32.887 31.823 -0.191 0.000 0.985 43 V HN 0.776 nan 8.190 nan 0.000 0.443 44 H N 5.909 124.867 119.070 -0.186 0.000 2.690 44 H HA 0.309 4.865 4.556 0.000 0.000 0.289 44 H C -2.454 172.736 175.328 -0.231 0.000 1.089 44 H CA -2.389 53.495 56.048 -0.274 0.000 1.299 44 H CB 1.362 30.782 29.762 -0.570 0.000 1.405 44 H HN 0.418 nan 8.280 nan 0.000 0.463 45 P HA 0.102 nan 4.420 nan 0.000 0.282 45 P C -0.057 177.215 177.300 -0.047 0.000 1.262 45 P CA -0.295 62.715 63.100 -0.149 0.000 0.773 45 P CB 1.300 32.891 31.700 -0.182 0.000 0.879 46 E N 2.346 122.529 120.200 -0.028 0.000 3.666 46 E HA 0.290 4.639 4.350 -0.000 0.000 0.230 46 E C 0.011 176.559 176.600 -0.087 0.000 1.235 46 E CA -0.385 56.034 56.400 0.031 0.000 1.096 46 E CB 1.333 31.153 29.700 0.201 0.000 1.287 46 E HN 0.513 nan 8.360 nan 0.000 0.406 47 G N 1.455 110.236 108.800 -0.031 0.000 2.384 47 G HA2 0.522 4.482 3.960 -0.000 0.000 0.316 47 G HA3 0.522 4.482 3.960 -0.000 0.000 0.316 47 G C -0.733 174.185 174.900 0.031 0.000 1.160 47 G CA -0.472 44.627 45.100 -0.001 0.000 0.936 47 G HN 0.255 nan 8.290 nan 0.000 0.455 48 L N 3.519 124.687 121.223 -0.092 0.000 2.325 48 L HA 0.712 5.052 4.340 -0.000 0.000 0.281 48 L C 0.768 177.556 176.870 -0.136 0.000 1.004 48 L CA -0.657 54.096 54.840 -0.146 0.000 0.823 48 L CB 1.476 43.450 42.059 -0.142 0.000 1.236 48 L HN 0.541 nan 8.230 nan 0.000 0.415 49 G N 2.764 111.421 108.800 -0.238 0.000 2.254 49 G HA2 0.378 4.338 3.960 -0.000 0.000 0.253 49 G HA3 0.378 4.338 3.960 -0.000 0.000 0.253 49 G C 0.925 175.772 174.900 -0.087 0.000 1.246 49 G CA 0.550 45.550 45.100 -0.165 0.000 0.946 49 G HN 1.462 nan 8.290 nan 0.000 0.474 50 G N 1.713 110.510 108.800 -0.005 0.000 2.175 50 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.244 50 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.244 50 G C 0.741 175.656 174.900 0.025 0.000 0.982 50 G CA 0.380 45.494 45.100 0.023 0.000 0.641 50 G HN 0.963 nan 8.290 nan 0.000 0.527 51 R N 1.562 122.058 120.500 -0.007 0.000 2.570 51 R HA 0.463 4.803 4.340 -0.000 0.000 0.277 51 R C 1.011 177.320 176.300 0.016 0.000 1.039 51 R CA 0.915 57.002 56.100 -0.022 0.000 1.065 51 R CB 0.245 30.485 30.300 -0.100 0.000 0.964 51 R HN 0.410 nan 8.270 nan 0.000 0.428 52 T N -0.186 114.376 114.554 0.014 0.000 2.949 52 T HA 0.189 4.539 4.350 -0.000 0.000 0.287 52 T C 1.450 176.178 174.700 0.046 0.000 1.034 52 T CA -0.217 61.903 62.100 0.033 0.000 1.018 52 T CB 1.594 70.435 68.868 -0.045 0.000 1.135 52 T HN 0.697 nan 8.240 nan 0.000 0.532 53 T N -1.812 112.786 114.554 0.074 0.000 2.674 53 T HA -0.125 4.225 4.350 -0.000 0.000 0.265 53 T C 1.653 176.279 174.700 -0.124 0.000 1.039 53 T CA 1.354 63.471 62.100 0.028 0.000 1.150 53 T CB -1.092 67.808 68.868 0.053 0.000 0.864 53 T HN 1.341 nan 8.240 nan 0.000 0.427 54 C N -0.211 118.831 119.300 -0.430 0.000 3.680 54 C HA 0.606 5.066 4.460 -0.000 0.000 0.301 54 C C -1.035 173.493 174.990 -0.770 0.000 2.566 54 C CA -1.678 57.009 59.018 -0.552 0.000 1.614 54 C CB -1.607 25.814 27.740 -0.532 0.000 3.388 54 C HN 0.391 nan 8.230 nan 0.000 0.384 55 Y N 1.163 121.388 120.300 -0.125 0.000 2.364 55 Y HA 0.595 5.145 4.550 -0.000 0.000 0.340 55 Y C 0.195 176.003 175.900 -0.153 0.000 0.975 55 Y CA -0.482 57.511 58.100 -0.177 0.000 1.089 55 Y CB 0.663 38.881 38.460 -0.404 0.000 1.192 55 Y HN 0.151 nan 8.280 nan 0.000 0.454 56 D N 2.316 122.739 120.400 0.039 0.000 2.414 56 D HA 0.118 4.758 4.640 -0.000 0.000 0.242 56 D C -0.569 175.686 176.300 -0.074 0.000 1.129 56 D CA 0.696 54.646 54.000 -0.083 0.000 0.885 56 D CB 0.806 41.543 40.800 -0.104 0.000 1.198 56 D HN 0.492 nan 8.370 nan 0.000 0.437 57 D N 0.542 120.807 120.400 -0.226 0.000 2.470 57 D HA 0.041 4.681 4.640 -0.000 0.000 0.233 57 D C -0.435 175.726 176.300 -0.231 0.000 1.372 57 D CA -0.403 53.528 54.000 -0.114 0.000 0.994 57 D CB 0.405 41.278 40.800 0.121 0.000 1.377 57 D HN 0.306 nan 8.370 nan 0.000 0.586 58 H N 2.009 121.120 119.070 0.069 0.000 2.538 58 H HA 0.272 4.828 4.556 0.000 0.000 0.286 58 H C 1.223 176.566 175.328 0.025 0.000 1.035 58 H CA 0.243 56.315 56.048 0.040 0.000 1.169 58 H CB 0.542 30.324 29.762 0.033 0.000 1.417 58 H HN 0.418 nan 8.280 nan 0.000 0.567 59 A N 0.515 123.382 122.820 0.078 0.000 2.238 59 A HA 0.277 4.597 4.320 -0.000 0.000 0.208 59 A C 1.562 179.164 177.584 0.030 0.000 1.177 59 A CA 0.481 52.548 52.037 0.050 0.000 0.804 59 A CB 0.028 19.044 19.000 0.027 0.000 0.823 59 A HN 0.359 nan 8.150 nan 0.000 0.482 60 G N -0.886 107.931 108.800 0.028 0.000 2.735 60 G HA2 0.502 4.462 3.960 -0.000 0.000 0.301 60 G HA3 0.502 4.462 3.960 -0.000 0.000 0.301 60 G C -1.335 173.568 174.900 0.004 0.000 1.279 60 G CA -0.716 44.383 45.100 -0.002 0.000 1.019 60 G HN 0.026 nan 8.290 nan 0.000 0.497 61 P HA 0.251 nan 4.420 nan 0.000 0.241 61 P C 0.207 177.502 177.300 -0.008 0.000 1.191 61 P CA 0.643 63.733 63.100 -0.016 0.000 0.771 61 P CB 0.619 32.296 31.700 -0.038 0.000 0.929 62 A N -0.624 122.189 122.820 -0.011 0.000 2.515 62 A HA 0.441 4.761 4.320 -0.000 0.000 0.296 62 A C -0.601 176.995 177.584 0.020 0.000 1.094 62 A CA -0.624 51.413 52.037 0.002 0.000 0.718 62 A CB 0.758 19.744 19.000 -0.023 0.000 1.307 62 A HN 0.169 nan 8.150 nan 0.000 0.408 63 C N 0.869 120.194 119.300 0.041 0.000 2.538 63 C HA 0.204 4.664 4.460 -0.000 0.000 0.408 63 C C 1.415 176.417 174.990 0.019 0.000 1.421 63 C CA 0.444 59.493 59.018 0.052 0.000 1.642 63 C CB -1.024 26.753 27.740 0.062 0.000 2.553 63 C HN 0.840 nan 8.230 nan 0.000 0.604 64 R N 2.706 123.206 120.500 0.000 0.000 2.397 64 R HA 0.135 4.475 4.340 -0.000 0.000 0.241 64 R C 0.410 176.706 176.300 -0.007 0.000 0.914 64 R CA -0.260 55.834 56.100 -0.009 0.000 1.071 64 R CB -0.134 30.163 30.300 -0.005 0.000 1.116 64 R HN 0.711 nan 8.270 nan 0.000 0.524 65 N N 0.892 119.591 118.700 -0.002 0.000 2.405 65 N HA -0.016 4.724 4.740 -0.000 0.000 0.260 65 N C 0.849 176.387 175.510 0.045 0.000 1.152 65 N CA 0.172 53.217 53.050 -0.009 0.000 0.948 65 N CB 1.469 39.947 38.487 -0.014 0.000 1.111 65 N HN 0.198 nan 8.380 nan 0.000 0.485 66 G N 3.093 111.930 108.800 0.061 0.000 2.432 66 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.219 66 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.219 66 G C 1.335 176.360 174.900 0.208 0.000 1.135 66 G CA 0.942 46.176 45.100 0.222 0.000 0.767 66 G HN 0.691 nan 8.290 nan 0.000 0.550 67 A N 0.550 123.397 122.820 0.046 0.000 1.898 67 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 67 A C 2.437 180.020 177.584 -0.001 0.000 1.181 67 A CA 1.793 53.823 52.037 -0.013 0.000 0.620 67 A CB -0.305 18.660 19.000 -0.058 0.000 0.819 67 A HN 0.260 nan 8.150 nan 0.000 0.442 68 R N -0.174 120.342 120.500 0.027 0.000 2.075 68 R HA 0.043 4.383 4.340 -0.000 0.000 0.232 68 R C 2.327 178.660 176.300 0.056 0.000 1.126 68 R CA 1.565 57.687 56.100 0.037 0.000 0.963 68 R CB -0.738 29.587 30.300 0.041 0.000 0.858 68 R HN 0.475 nan 8.270 nan 0.000 0.435 69 A N 0.169 123.058 122.820 0.114 0.000 1.969 69 A HA -0.086 4.234 4.320 -0.000 0.000 0.218 69 A C 1.948 179.606 177.584 0.124 0.000 1.169 69 A CA 0.992 53.137 52.037 0.180 0.000 0.635 69 A CB -0.491 18.685 19.000 0.292 0.000 0.810 69 A HN 0.268 nan 8.150 nan 0.000 0.445 70 L N 0.301 121.485 121.223 -0.065 0.000 2.046 70 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 70 L C 2.090 178.737 176.870 -0.371 0.000 1.077 70 L CA 2.363 56.856 54.840 -0.577 0.000 0.747 70 L CB -0.746 40.884 42.059 -0.715 0.000 0.896 70 L HN 0.518 nan 8.230 nan 0.000 0.432 71 E N -1.031 119.052 120.200 -0.196 0.000 2.085 71 E HA -0.218 4.132 4.350 -0.000 0.000 0.194 71 E C 2.153 178.690 176.600 -0.105 0.000 0.994 71 E CA 1.652 57.976 56.400 -0.126 0.000 0.801 71 E CB -0.239 29.532 29.700 0.119 0.000 0.743 71 E HN 0.412 nan 8.360 nan 0.000 0.453 72 V N 1.236 121.131 119.914 -0.032 0.000 2.358 72 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 72 V C 2.305 178.365 176.094 -0.057 0.000 1.047 72 V CA 1.774 64.069 62.300 -0.009 0.000 1.035 72 V CB -0.708 31.131 31.823 0.027 0.000 0.658 72 V HN 0.331 nan 8.190 nan 0.000 0.452 73 A N -0.110 122.683 122.820 -0.045 0.000 1.908 73 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 73 A C 2.218 179.765 177.584 -0.061 0.000 1.181 73 A CA 1.893 53.945 52.037 0.026 0.000 0.627 73 A CB -0.567 18.484 19.000 0.086 0.000 0.818 73 A HN 0.504 nan 8.150 nan 0.000 0.445 74 L N -0.775 120.285 121.223 -0.272 0.000 2.046 74 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 74 L C 2.932 179.670 176.870 -0.219 0.000 1.077 74 L CA 1.594 56.212 54.840 -0.370 0.000 0.747 74 L CB -0.466 41.014 42.059 -0.966 0.000 0.896 74 L HN 0.511 nan 8.230 nan 0.000 0.432 75 S N -1.032 114.571 115.700 -0.162 0.000 2.383 75 S HA -0.183 4.287 4.470 -0.000 0.000 0.227 75 S C 2.127 176.691 174.600 -0.059 0.000 1.026 75 S CA 1.277 59.512 58.200 0.059 0.000 0.981 75 S CB -0.295 62.997 63.200 0.153 0.000 0.818 75 S HN 0.501 nan 8.310 nan 0.000 0.472 76 C N 1.520 120.699 119.300 -0.202 0.000 2.435 76 C HA 0.143 4.603 4.460 -0.000 0.000 0.279 76 C C 1.318 175.964 174.990 -0.573 0.000 1.321 76 C CA -0.033 58.728 59.018 -0.429 0.000 1.752 76 C CB -1.211 26.135 27.740 -0.656 0.000 1.959 76 C HN 0.599 nan 8.230 nan 0.000 0.500 80 L N 1.366 122.548 121.223 -0.069 0.000 2.346 80 L HA 0.420 4.760 4.340 -0.000 0.000 0.274 80 L C 0.915 177.730 176.870 -0.092 0.000 1.007 80 L CA -0.578 54.236 54.840 -0.044 0.000 0.818 80 L CB 2.098 44.134 42.059 -0.038 0.000 1.284 80 L HN 0.365 nan 8.230 nan 0.000 0.424 81 D N 1.639 122.007 120.400 -0.052 0.000 2.301 81 D HA 0.123 4.763 4.640 -0.000 0.000 0.206 81 D C -0.180 176.082 176.300 -0.062 0.000 0.979 81 D CA 0.929 54.892 54.000 -0.060 0.000 0.874 81 D CB 1.072 41.847 40.800 -0.041 0.000 0.968 81 D HN 0.086 nan 8.370 nan 0.000 0.510 82 L N 0.608 121.802 121.223 -0.050 0.000 2.482 82 L HA 0.328 4.668 4.340 -0.000 0.000 0.263 82 L C -1.621 175.235 176.870 -0.024 0.000 0.957 82 L CA -0.722 54.091 54.840 -0.044 0.000 0.836 82 L CB 2.460 44.495 42.059 -0.041 0.000 1.324 82 L HN -0.357 nan 8.230 nan 0.000 0.406 83 V N 5.682 125.577 119.914 -0.031 0.000 2.459 83 V HA 0.559 4.679 4.120 -0.000 0.000 0.295 83 V C -0.111 176.001 176.094 0.031 0.000 1.029 83 V CA -0.384 61.914 62.300 -0.004 0.000 0.874 83 V CB 1.658 33.450 31.823 -0.051 0.000 0.985 83 V HN 0.601 nan 8.190 nan 0.000 0.438 84 I N 5.926 126.562 120.570 0.110 0.000 2.378 84 I HA 0.552 4.722 4.170 -0.000 0.000 0.291 84 I C -0.396 175.866 176.117 0.242 0.000 0.992 84 I CA -0.220 61.173 61.300 0.156 0.000 1.154 84 I CB 1.558 39.692 38.000 0.222 0.000 1.315 84 I HN 0.448 nan 8.210 nan 0.000 0.448 88 G N -0.844 108.094 108.800 0.230 0.000 2.901 88 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.194 88 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.194 88 G C 0.714 175.688 174.900 0.124 0.000 1.020 88 G CA 0.337 45.573 45.100 0.226 0.000 0.787 88 G HN 0.526 nan 8.290 nan 0.000 0.477 89 T N 1.813 116.424 114.554 0.095 0.000 2.759 89 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 89 T C 2.092 176.828 174.700 0.059 0.000 1.042 89 T CA 1.682 63.811 62.100 0.048 0.000 1.140 89 T CB -0.218 68.664 68.868 0.023 0.000 0.864 89 T HN 0.385 nan 8.240 nan 0.000 0.455 90 N N 1.004 119.760 118.700 0.094 0.000 2.415 90 N HA -0.009 4.731 4.740 -0.000 0.000 0.176 90 N C 1.149 176.780 175.510 0.202 0.000 1.042 90 N CA 0.742 53.871 53.050 0.133 0.000 0.902 90 N CB -0.174 38.392 38.487 0.131 0.000 0.986 90 N HN 0.445 nan 8.380 nan 0.000 0.447 91 D N 0.884 121.374 120.400 0.150 0.000 2.264 91 D HA -0.049 4.591 4.640 -0.000 0.000 0.208 91 D C 1.750 178.110 176.300 0.100 0.000 0.966 91 D CA 0.472 54.548 54.000 0.126 0.000 0.864 91 D CB -0.078 40.823 40.800 0.169 0.000 0.933 91 D HN 0.508 nan 8.370 nan 0.000 0.499 92 I N -2.447 118.173 120.570 0.083 0.000 3.793 92 I HA 0.155 4.325 4.170 -0.000 0.000 0.315 92 I C 0.062 176.195 176.117 0.026 0.000 1.275 92 I CA -0.417 60.906 61.300 0.038 0.000 1.214 92 I CB -0.026 37.983 38.000 0.016 0.000 1.018 92 I HN -0.296 nan 8.210 nan 0.000 0.439 93 K N 2.325 122.757 120.400 0.053 0.000 2.469 93 K HA 0.103 4.423 4.320 -0.000 0.000 0.274 93 K C -1.465 175.101 176.600 -0.057 0.000 0.983 93 K CA -1.027 55.258 56.287 -0.003 0.000 0.974 93 K CB 0.266 32.759 32.500 -0.013 0.000 0.913 93 K HN -0.086 nan 8.250 nan 0.000 0.493 94 P HA -0.215 nan 4.420 nan 0.000 0.216 94 P C 1.316 178.534 177.300 -0.136 0.000 1.150 94 P CA 0.753 63.803 63.100 -0.083 0.000 0.843 94 P CB 0.162 31.821 31.700 -0.068 0.000 0.787 95 V N -0.323 119.449 119.914 -0.237 0.000 2.594 95 V HA -0.213 3.907 4.120 -0.000 0.000 0.253 95 V C 1.535 177.407 176.094 -0.370 0.000 1.069 95 V CA 1.982 64.083 62.300 -0.332 0.000 1.082 95 V CB -1.079 30.476 31.823 -0.447 0.000 0.680 95 V HN 0.235 nan 8.190 nan 0.000 0.469 96 H N -0.738 118.267 119.070 -0.109 0.000 2.529 96 H HA 0.423 4.979 4.556 -0.000 0.000 0.277 96 H C 1.614 176.799 175.328 -0.239 0.000 1.004 96 H CA 0.672 56.586 56.048 -0.223 0.000 1.167 96 H CB 0.618 30.225 29.762 -0.257 0.000 1.445 96 H HN 0.555 nan 8.280 nan 0.000 0.554 97 G N -0.524 108.233 108.800 -0.071 0.000 2.336 97 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.194 97 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.194 97 G C 1.172 176.045 174.900 -0.045 0.000 0.999 97 G CA 0.101 45.161 45.100 -0.065 0.000 0.669 97 G HN 0.729 nan 8.290 nan 0.000 0.482 98 G N -0.528 108.251 108.800 -0.036 0.000 2.159 98 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.256 98 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.256 98 G C 0.236 175.125 174.900 -0.018 0.000 0.977 98 G CA 1.335 46.420 45.100 -0.026 0.000 0.652 98 G HN 1.016 nan 8.290 nan 0.000 0.531 99 R N -1.331 119.159 120.500 -0.016 0.000 2.836 99 R HA 0.707 5.047 4.340 -0.000 0.000 0.269 99 R C 1.253 177.554 176.300 0.002 0.000 1.010 99 R CA -0.369 55.725 56.100 -0.010 0.000 0.930 99 R CB 1.087 31.381 30.300 -0.011 0.000 1.218 99 R HN 0.362 nan 8.270 nan 0.000 0.473 100 A N 0.889 123.710 122.820 0.002 0.000 2.014 100 A HA -0.114 4.206 4.320 -0.000 0.000 0.218 100 A C 1.495 179.112 177.584 0.055 0.000 1.163 100 A CA 1.344 53.389 52.037 0.014 0.000 0.652 100 A CB -0.257 18.732 19.000 -0.019 0.000 0.808 100 A HN 0.795 nan 8.150 nan 0.000 0.449 101 E N 0.292 120.518 120.200 0.043 0.000 2.070 101 E HA -0.154 4.196 4.350 -0.000 0.000 0.197 101 E C 2.234 178.893 176.600 0.098 0.000 1.004 101 E CA 1.613 58.050 56.400 0.062 0.000 0.805 101 E CB -0.438 29.285 29.700 0.039 0.000 0.744 101 E HN 0.594 nan 8.360 nan 0.000 0.451 102 A N 0.644 123.508 122.820 0.073 0.000 1.933 102 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 102 A C 2.319 180.064 177.584 0.267 0.000 1.175 102 A CA 1.836 53.938 52.037 0.108 0.000 0.628 102 A CB -0.743 18.157 19.000 -0.167 0.000 0.814 102 A HN 0.296 nan 8.150 nan 0.000 0.444 103 A N -0.829 122.124 122.820 0.221 0.000 1.873 103 A HA 0.020 4.340 4.320 -0.000 0.000 0.215 103 A C 2.315 180.108 177.584 0.349 0.000 1.186 103 A CA 1.643 53.864 52.037 0.307 0.000 0.616 103 A CB -1.075 18.096 19.000 0.284 0.000 0.823 103 A HN 0.706 nan 8.150 nan 0.000 0.442 104 V N -0.086 120.024 119.914 0.326 0.000 2.343 104 V HA -0.193 3.927 4.120 -0.000 0.000 0.247 104 V C 2.587 178.768 176.094 0.146 0.000 1.051 104 V CA 2.799 65.264 62.300 0.276 0.000 1.036 104 V CB -0.501 31.462 31.823 0.233 0.000 0.654 104 V HN 0.554 nan 8.190 nan 0.000 0.451 105 S N 0.107 115.897 115.700 0.150 0.000 2.370 105 S HA -0.030 4.440 4.470 -0.000 0.000 0.226 105 S C 1.174 175.826 174.600 0.086 0.000 1.033 105 S CA 0.910 59.182 58.200 0.119 0.000 1.011 105 S CB -0.716 62.577 63.200 0.154 0.000 0.852 105 S HN 0.825 nan 8.310 nan 0.000 0.457 109 R N 1.671 122.165 120.500 -0.011 0.000 2.081 109 R HA 0.092 4.432 4.340 -0.000 0.000 0.235 109 R C 1.951 178.234 176.300 -0.028 0.000 1.131 109 R CA 2.022 58.108 56.100 -0.023 0.000 0.960 109 R CB -0.736 29.533 30.300 -0.052 0.000 0.856 109 R HN 0.393 nan 8.270 nan 0.000 0.436 110 L N -0.267 120.933 121.223 -0.039 0.000 2.046 110 L HA -0.076 4.264 4.340 -0.000 0.000 0.208 110 L C 2.506 179.348 176.870 -0.046 0.000 1.077 110 L CA 1.304 56.113 54.840 -0.052 0.000 0.747 110 L CB -0.790 41.244 42.059 -0.042 0.000 0.896 110 L HN 0.315 nan 8.230 nan 0.000 0.432 111 A N -0.081 122.725 122.820 -0.024 0.000 1.883 111 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 111 A C 2.237 179.846 177.584 0.042 0.000 1.186 111 A CA 1.817 53.855 52.037 0.002 0.000 0.624 111 A CB -0.556 18.487 19.000 0.071 0.000 0.822 111 A HN 0.484 nan 8.150 nan 0.000 0.444 112 Q N -0.636 119.190 119.800 0.044 0.000 2.084 112 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 112 Q C 2.064 178.093 176.000 0.049 0.000 0.978 112 Q CA 1.507 57.342 55.803 0.053 0.000 0.844 112 Q CB -0.343 28.416 28.738 0.034 0.000 0.898 112 Q HN 0.754 nan 8.270 nan 0.000 0.426 113 I N -0.071 120.513 120.570 0.024 0.000 2.163 113 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 113 I C 2.203 178.353 176.117 0.055 0.000 1.085 113 I CA 0.971 62.290 61.300 0.033 0.000 1.347 113 I CB -0.318 37.673 38.000 -0.015 0.000 1.044 113 I HN 0.058 nan 8.210 nan 0.000 0.408 114 V N 0.772 120.697 119.914 0.018 0.000 2.287 114 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 114 V C 2.336 178.554 176.094 0.206 0.000 1.053 114 V CA 2.020 64.362 62.300 0.070 0.000 1.027 114 V CB -0.708 31.098 31.823 -0.028 0.000 0.646 114 V HN 0.444 nan 8.190 nan 0.000 0.447 115 E N 0.328 120.618 120.200 0.150 0.000 2.077 115 E HA -0.190 4.160 4.350 -0.000 0.000 0.193 115 E C 2.078 178.799 176.600 0.201 0.000 0.989 115 E CA 1.905 58.416 56.400 0.186 0.000 0.800 115 E CB -0.209 29.592 29.700 0.168 0.000 0.746 115 E HN 0.794 nan 8.360 nan 0.000 0.452 116 T N -2.038 112.603 114.554 0.145 0.000 3.054 116 T HA 0.107 4.457 4.350 -0.000 0.000 0.255 116 T C 0.320 175.034 174.700 0.024 0.000 1.035 116 T CA -0.569 61.583 62.100 0.086 0.000 0.941 116 T CB -0.235 68.661 68.868 0.046 0.000 1.026 116 T HN -0.044 nan 8.240 nan 0.000 0.533 117 F N 2.750 122.570 119.950 -0.217 0.000 2.589 117 F HA 0.292 4.819 4.527 0.000 0.000 0.352 117 F C 0.528 175.999 175.800 -0.548 0.000 1.168 117 F CA -1.215 56.485 58.000 -0.499 0.000 1.353 117 F CB 0.398 38.864 39.000 -0.891 0.000 1.116 117 F HN 0.067 nan 8.300 nan 0.000 0.608 118 I N 7.078 127.096 120.570 -0.920 0.000 2.260 118 I HA -0.005 4.165 4.170 -0.000 0.000 0.297 118 I C -0.491 175.407 176.117 -0.365 0.000 1.143 118 I CA -0.185 60.805 61.300 -0.517 0.000 1.271 118 I CB -1.476 36.251 38.000 -0.455 0.000 1.461 118 I HN 0.409 nan 8.210 nan 0.000 0.530 119 Y N 5.122 125.471 120.300 0.082 0.000 2.307 119 Y HA 0.299 4.849 4.550 0.000 0.000 0.324 119 Y C 0.792 176.732 175.900 0.066 0.000 1.238 119 Y CA -0.427 57.769 58.100 0.160 0.000 1.280 119 Y CB 0.962 39.517 38.460 0.157 0.000 1.248 119 Y HN 0.311 nan 8.280 nan 0.000 0.508 120 K N 4.250 124.796 120.400 0.244 0.000 2.389 120 K HA 0.351 4.671 4.320 -0.000 0.000 0.261 120 K C -2.572 174.098 176.600 0.117 0.000 1.014 120 K CA -1.842 54.523 56.287 0.132 0.000 0.920 120 K CB 0.893 33.446 32.500 0.087 0.000 1.149 120 K HN 0.403 nan 8.250 nan 0.000 0.444 121 P HA 0.221 nan 4.420 nan 0.000 0.276 121 P C 0.247 177.620 177.300 0.122 0.000 1.261 121 P CA -0.652 62.498 63.100 0.082 0.000 0.800 121 P CB 0.958 32.689 31.700 0.051 0.000 1.066 122 R N 0.661 121.223 120.500 0.103 0.000 2.152 122 R HA -0.115 4.225 4.340 -0.000 0.000 0.232 122 R C 1.568 177.947 176.300 0.133 0.000 1.117 122 R CA 1.358 57.536 56.100 0.130 0.000 0.981 122 R CB -0.717 29.627 30.300 0.074 0.000 0.870 122 R HN 0.559 nan 8.270 nan 0.000 0.451 123 E N 0.369 120.617 120.200 0.079 0.000 2.347 123 E HA 0.015 4.365 4.350 -0.000 0.000 0.196 123 E C 0.629 177.238 176.600 0.014 0.000 1.008 123 E CA 0.705 57.135 56.400 0.049 0.000 0.852 123 E CB 0.024 29.742 29.700 0.030 0.000 0.783 123 E HN 0.208 nan 8.360 nan 0.000 0.505 124 A N 1.212 124.029 122.820 -0.006 0.000 3.029 124 A HA 0.177 4.497 4.320 -0.000 0.000 0.251 124 A C -0.013 177.345 177.584 -0.376 0.000 1.749 124 A CA -0.225 51.735 52.037 -0.129 0.000 1.386 124 A CB -0.589 18.350 19.000 -0.102 0.000 1.043 124 A HN -0.021 nan 8.150 nan 0.000 0.638 125 V N 2.730 122.505 119.914 -0.231 0.000 2.455 125 V HA 0.206 4.326 4.120 -0.000 0.000 0.273 125 V C -1.890 174.062 176.094 -0.237 0.000 1.045 125 V CA -1.242 60.898 62.300 -0.268 0.000 0.976 125 V CB 0.715 32.551 31.823 0.022 0.000 0.993 125 V HN 0.555 nan 8.190 nan 0.000 0.475 126 P HA 0.326 nan 4.420 nan 0.000 0.274 126 P C -0.339 176.914 177.300 -0.079 0.000 1.237 126 P CA -0.656 62.340 63.100 -0.174 0.000 0.793 126 P CB 0.817 32.409 31.700 -0.179 0.000 0.977 127 K N 0.378 120.748 120.400 -0.050 0.000 2.149 127 K HA 0.438 4.758 4.320 -0.000 0.000 0.245 127 K C -0.368 176.184 176.600 -0.081 0.000 1.024 127 K CA -0.387 55.891 56.287 -0.015 0.000 0.899 127 K CB 0.082 32.587 32.500 0.008 0.000 1.038 127 K HN 0.264 nan 8.250 nan 0.000 0.496 128 L N 2.045 123.199 121.223 -0.115 0.000 2.410 128 L HA 0.443 4.783 4.340 -0.000 0.000 0.270 128 L C -1.959 174.908 176.870 -0.005 0.000 0.983 128 L CA -0.779 53.957 54.840 -0.174 0.000 0.822 128 L CB 1.707 43.455 42.059 -0.518 0.000 1.285 128 L HN 0.443 nan 8.230 nan 0.000 0.409 129 L N 6.142 127.379 121.223 0.022 0.000 2.343 129 L HA 0.612 4.952 4.340 -0.000 0.000 0.278 129 L C -1.109 175.812 176.870 0.086 0.000 0.996 129 L CA -0.097 54.796 54.840 0.087 0.000 0.831 129 L CB 1.210 43.288 42.059 0.032 0.000 1.232 129 L HN 0.562 nan 8.230 nan 0.000 0.413 130 I N 5.818 126.475 120.570 0.145 0.000 2.325 130 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 130 I C -0.570 175.661 176.117 0.191 0.000 1.019 130 I CA -0.543 60.845 61.300 0.147 0.000 1.302 130 I CB 1.377 39.476 38.000 0.166 0.000 1.401 130 I HN 0.285 nan 8.210 nan 0.000 0.485 131 V N 6.471 126.476 119.914 0.152 0.000 2.409 131 V HA 0.500 4.620 4.120 -0.000 0.000 0.291 131 V C 0.418 176.680 176.094 0.279 0.000 1.020 131 V CA -0.728 61.629 62.300 0.095 0.000 0.848 131 V CB 1.514 33.325 31.823 -0.020 0.000 0.990 131 V HN 0.821 nan 8.190 nan 0.000 0.430 132 A N 8.401 131.392 122.820 0.285 0.000 2.366 132 A HA 0.716 5.036 4.320 -0.000 0.000 0.272 132 A C -2.164 175.471 177.584 0.085 0.000 1.135 132 A CA -1.306 50.897 52.037 0.278 0.000 0.804 132 A CB 0.167 19.315 19.000 0.247 0.000 1.064 132 A HN 0.614 nan 8.150 nan 0.000 0.499 133 P HA 0.295 nan 4.420 nan 0.000 0.274 133 P C -2.783 174.514 177.300 -0.005 0.000 1.237 133 P CA -1.543 61.579 63.100 0.036 0.000 0.793 133 P CB -0.211 31.527 31.700 0.063 0.000 0.977 134 P HA 0.156 nan 4.420 nan 0.000 0.268 134 P C -2.084 175.202 177.300 -0.022 0.000 1.205 134 P CA -0.914 62.174 63.100 -0.019 0.000 0.771 134 P CB -1.156 30.540 31.700 -0.007 0.000 0.858 135 P HA 0.023 nan 4.420 nan 0.000 0.270 135 P C -0.299 176.985 177.300 -0.028 0.000 1.223 135 P CA -0.110 62.970 63.100 -0.034 0.000 0.785 135 P CB 0.448 32.126 31.700 -0.036 0.000 0.923 136 C N 1.164 120.446 119.300 -0.031 0.000 2.700 136 C HA 0.372 4.832 4.460 -0.000 0.000 0.397 136 C C 1.160 176.138 174.990 -0.020 0.000 1.301 136 C CA -0.121 58.880 59.018 -0.029 0.000 2.219 136 C CB -0.194 27.527 27.740 -0.032 0.000 2.699 136 C HN 0.493 nan 8.230 nan 0.000 0.669 137 V N -0.510 119.396 119.914 -0.013 0.000 3.158 137 V HA 0.908 5.028 4.120 -0.000 0.000 0.311 137 V C 0.027 176.119 176.094 -0.004 0.000 1.181 137 V CA -0.975 61.321 62.300 -0.008 0.000 1.054 137 V CB 1.071 32.892 31.823 -0.003 0.000 1.085 137 V HN 1.190 nan 8.190 nan 0.000 0.446 138 A N 0.980 123.799 122.820 -0.002 0.000 2.537 138 A HA 0.592 4.912 4.320 -0.000 0.000 0.260 138 A C 0.870 178.458 177.584 0.006 0.000 1.082 138 A CA 0.645 52.683 52.037 0.001 0.000 0.765 138 A CB -0.936 18.064 19.000 0.001 0.000 1.019 138 A HN 1.949 nan 8.150 nan 0.000 0.507 139 G N 2.806 111.611 108.800 0.008 0.000 2.588 139 G HA2 0.409 4.369 3.960 -0.000 0.000 0.278 139 G HA3 0.409 4.369 3.960 -0.000 0.000 0.278 139 G C -1.250 173.658 174.900 0.014 0.000 1.307 139 G CA -0.745 44.364 45.100 0.016 0.000 1.016 139 G HN 0.455 nan 8.290 nan 0.000 0.503 140 P HA -0.085 nan 4.420 nan 0.000 0.216 140 P C 1.885 179.191 177.300 0.010 0.000 1.153 140 P CA 1.789 64.898 63.100 0.014 0.000 0.858 140 P CB -0.008 31.702 31.700 0.017 0.000 0.789 141 G N -2.068 106.737 108.800 0.010 0.000 2.776 141 G HA2 0.184 4.144 3.960 -0.000 0.000 0.209 141 G HA3 0.184 4.144 3.960 -0.000 0.000 0.209 141 G C 1.126 176.029 174.900 0.004 0.000 1.145 141 G CA 0.627 45.731 45.100 0.007 0.000 0.791 141 G HN 0.474 nan 8.290 nan 0.000 0.530 142 G N -1.064 107.738 108.800 0.004 0.000 2.195 142 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.224 142 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.224 142 G C -0.035 174.865 174.900 0.000 0.000 0.990 142 G CA 0.208 45.309 45.100 0.002 0.000 0.639 142 G HN 0.583 nan 8.290 nan 0.000 0.514 143 E N 0.174 120.375 120.200 0.001 0.000 2.416 143 E HA 0.524 4.874 4.350 -0.000 0.000 0.273 143 E C -2.851 173.749 176.600 0.001 0.000 0.935 143 E CA -2.195 54.204 56.400 -0.001 0.000 0.784 143 E CB 2.738 32.436 29.700 -0.003 0.000 1.301 143 E HN 0.081 nan 8.360 nan 0.000 0.454 144 P HA 0.089 nan 4.420 nan 0.000 0.272 144 P C -1.044 176.257 177.300 0.001 0.000 1.230 144 P CA -0.252 62.846 63.100 -0.004 0.000 0.788 144 P CB 0.451 32.142 31.700 -0.015 0.000 0.949 145 A N 1.366 124.190 122.820 0.008 0.000 2.483 145 A HA 0.435 4.755 4.320 -0.000 0.000 0.238 145 A C 1.397 178.986 177.584 0.008 0.000 1.070 145 A CA 0.629 52.678 52.037 0.019 0.000 0.770 145 A CB -1.449 17.580 19.000 0.048 0.000 1.008 145 A HN 0.897 nan 8.150 nan 0.000 0.497 146 G N 0.003 108.810 108.800 0.011 0.000 2.143 146 G HA2 0.175 4.135 3.960 -0.000 0.000 0.248 146 G HA3 0.175 4.135 3.960 -0.000 0.000 0.248 146 G C 1.615 176.510 174.900 -0.009 0.000 0.991 146 G CA 0.935 46.037 45.100 0.004 0.000 0.689 146 G HN 2.807 nan 8.290 nan 0.000 0.522 147 G N -1.186 107.608 108.800 -0.009 0.000 2.166 147 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.260 147 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.260 147 G C 0.523 175.413 174.900 -0.016 0.000 0.986 147 G CA 1.173 46.264 45.100 -0.014 0.000 0.683 147 G HN 1.068 nan 8.290 nan 0.000 0.527 148 R N 0.464 120.955 120.500 -0.015 0.000 2.594 148 R HA 0.378 4.718 4.340 -0.000 0.000 0.272 148 R C -0.218 176.073 176.300 -0.016 0.000 1.074 148 R CA -0.143 55.948 56.100 -0.016 0.000 1.105 148 R CB 0.668 30.957 30.300 -0.018 0.000 1.008 148 R HN 0.293 nan 8.270 nan 0.000 0.472 149 D N 2.494 122.884 120.400 -0.017 0.000 2.233 149 D HA 0.098 4.738 4.640 -0.000 0.000 0.240 149 D C 1.064 177.352 176.300 -0.020 0.000 1.074 149 D CA -0.352 53.637 54.000 -0.017 0.000 0.838 149 D CB 1.173 41.963 40.800 -0.017 0.000 1.124 149 D HN 0.431 nan 8.370 nan 0.000 0.475 150 I N 2.815 123.374 120.570 -0.019 0.000 2.179 150 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 150 I C 2.372 178.474 176.117 -0.025 0.000 1.088 150 I CA 0.934 62.221 61.300 -0.022 0.000 1.357 150 I CB -0.114 37.875 38.000 -0.018 0.000 1.051 150 I HN 0.608 nan 8.210 nan 0.000 0.409 151 E N 0.576 120.762 120.200 -0.023 0.000 2.085 151 E HA -0.275 4.075 4.350 -0.000 0.000 0.194 151 E C 2.208 178.790 176.600 -0.030 0.000 0.994 151 E CA 1.249 57.634 56.400 -0.025 0.000 0.801 151 E CB 0.114 29.802 29.700 -0.020 0.000 0.743 151 E HN 0.434 nan 8.360 nan 0.000 0.453 152 Q N 0.680 120.463 119.800 -0.028 0.000 2.079 152 Q HA -0.068 4.272 4.340 -0.000 0.000 0.200 152 Q C 1.697 177.670 176.000 -0.045 0.000 0.974 152 Q CA 1.017 56.801 55.803 -0.032 0.000 0.840 152 Q CB -0.476 28.248 28.738 -0.023 0.000 0.898 152 Q HN 0.282 nan 8.270 nan 0.000 0.430 156 L N 0.783 121.873 121.223 -0.220 0.000 2.056 156 L HA -0.044 4.296 4.340 -0.000 0.000 0.207 156 L C 2.607 179.207 176.870 -0.451 0.000 1.078 156 L CA 1.891 56.442 54.840 -0.481 0.000 0.749 156 L CB -0.475 41.243 42.059 -0.568 0.000 0.901 156 L HN 0.254 nan 8.230 nan 0.000 0.433 157 A N 0.948 123.657 122.820 -0.186 0.000 1.851 157 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 157 A C 0.025 177.502 177.584 -0.178 0.000 1.195 157 A CA 1.981 54.019 52.037 0.002 0.000 0.622 157 A CB -1.975 17.076 19.000 0.084 0.000 0.831 157 A HN 0.298 nan 8.150 nan 0.000 0.444 158 P HA -0.104 nan 4.420 nan 0.000 0.218 158 P C 1.566 178.767 177.300 -0.164 0.000 1.149 158 P CA 0.953 63.952 63.100 -0.168 0.000 0.817 158 P CB -0.183 31.458 31.700 -0.099 0.000 0.785 159 L N -2.158 118.999 121.223 -0.109 0.000 2.072 159 L HA -0.150 4.190 4.340 -0.000 0.000 0.205 159 L C 2.879 179.791 176.870 0.070 0.000 1.079 159 L CA 1.381 56.210 54.840 -0.019 0.000 0.752 159 L CB -1.094 40.981 42.059 0.025 0.000 0.906 159 L HN -0.095 nan 8.230 nan 0.000 0.436 160 Y N 0.041 120.249 120.300 -0.154 0.000 2.242 160 Y HA -0.176 4.374 4.550 -0.000 0.000 0.291 160 Y C 2.766 178.406 175.900 -0.433 0.000 1.137 160 Y CA 0.815 58.830 58.100 -0.142 0.000 1.181 160 Y CB -0.747 37.766 38.460 0.089 0.000 0.989 160 Y HN 0.126 nan 8.280 nan 0.000 0.527 161 R N 0.760 120.784 120.500 -0.794 0.000 2.083 161 R HA -0.182 4.158 4.340 -0.000 0.000 0.237 161 R C 2.098 178.202 176.300 -0.326 0.000 1.137 161 R CA 1.849 57.392 56.100 -0.928 0.000 0.951 161 R CB -0.058 29.709 30.300 -0.889 0.000 0.851 161 R HN 0.247 nan 8.270 nan 0.000 0.434 162 K N 0.168 120.443 120.400 -0.208 0.000 2.097 162 K HA -0.145 4.175 4.320 -0.000 0.000 0.205 162 K C 2.090 178.656 176.600 -0.057 0.000 1.050 162 K CA 1.027 57.253 56.287 -0.103 0.000 0.938 162 K CB -0.197 32.261 32.500 -0.071 0.000 0.718 162 K HN 0.124 nan 8.250 nan 0.000 0.442 163 L N 1.216 122.420 121.223 -0.032 0.000 2.017 163 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 163 L C 2.233 179.109 176.870 0.011 0.000 1.073 163 L CA 1.760 56.602 54.840 0.003 0.000 0.745 163 L CB -0.603 41.472 42.059 0.026 0.000 0.894 163 L HN 0.104 nan 8.230 nan 0.000 0.432 164 A N -0.472 122.362 122.820 0.022 0.000 1.902 164 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 164 A C 2.455 180.046 177.584 0.012 0.000 1.181 164 A CA 1.901 53.986 52.037 0.080 0.000 0.623 164 A CB -1.216 17.886 19.000 0.171 0.000 0.818 164 A HN 0.585 nan 8.150 nan 0.000 0.443 165 A N -0.383 122.421 122.820 -0.026 0.000 1.877 165 A HA -0.205 4.115 4.320 -0.000 0.000 0.216 165 A C 2.056 179.608 177.584 -0.054 0.000 1.186 165 A CA 1.849 53.858 52.037 -0.047 0.000 0.620 165 A CB -0.608 18.362 19.000 -0.051 0.000 0.822 165 A HN 0.681 nan 8.150 nan 0.000 0.443 166 E N -0.213 119.961 120.200 -0.043 0.000 2.085 166 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 166 E C 1.695 178.257 176.600 -0.063 0.000 0.994 166 E CA 1.282 57.658 56.400 -0.041 0.000 0.801 166 E CB -0.176 29.510 29.700 -0.023 0.000 0.743 166 E HN 0.623 nan 8.360 nan 0.000 0.453 167 L N -0.658 120.519 121.223 -0.076 0.000 2.558 167 L HA 0.167 4.507 4.340 -0.000 0.000 0.225 167 L C 1.226 177.877 176.870 -0.366 0.000 1.128 167 L CA 0.405 55.158 54.840 -0.145 0.000 0.868 167 L CB 0.171 42.208 42.059 -0.036 0.000 1.006 167 L HN 0.423 nan 8.230 nan 0.000 0.454 168 G N 0.309 108.944 108.800 -0.276 0.000 2.212 168 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.255 168 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.255 168 G C -0.051 174.628 174.900 -0.369 0.000 1.062 168 G CA -0.148 44.779 45.100 -0.288 0.000 0.815 168 G HN 0.388 nan 8.290 nan 0.000 0.497 169 H N -1.172 117.911 119.070 0.021 0.000 2.824 169 H HA 0.648 5.204 4.556 -0.000 0.000 0.345 169 H C 0.134 175.492 175.328 0.049 0.000 1.252 169 H CA -0.683 55.415 56.048 0.082 0.000 1.246 169 H CB 1.071 30.893 29.762 0.101 0.000 1.908 169 H HN 0.364 nan 8.280 nan 0.000 0.601 170 H N -0.525 118.693 119.070 0.246 0.000 2.488 170 H HA 0.324 4.880 4.556 -0.000 0.000 0.347 170 H C -0.817 174.674 175.328 0.271 0.000 1.174 170 H CA -0.242 55.930 56.048 0.207 0.000 1.307 170 H CB 0.947 30.792 29.762 0.138 0.000 1.517 170 H HN 0.307 nan 8.280 nan 0.000 0.554 171 F N 2.237 122.327 119.950 0.234 0.000 2.578 171 F HA 0.481 5.008 4.527 -0.000 0.000 0.311 171 F C -2.081 173.874 175.800 0.258 0.000 1.094 171 F CA -1.246 56.872 58.000 0.197 0.000 0.923 171 F CB 1.138 40.216 39.000 0.131 0.000 1.230 171 F HN 0.430 nan 8.300 nan 0.000 0.450 172 F N 4.684 124.006 119.950 -1.047 0.000 2.569 172 F HA 0.360 4.887 4.527 -0.000 0.000 0.312 172 F C -1.208 173.831 175.800 -1.269 0.000 1.109 172 F CA -0.707 56.709 58.000 -0.972 0.000 0.919 172 F CB 1.273 40.017 39.000 -0.428 0.000 1.211 172 F HN 0.485 nan 8.300 nan 0.000 0.446 173 D N 4.436 123.952 120.400 -1.472 0.000 2.411 173 D HA 0.384 5.024 4.640 -0.000 0.000 0.225 173 D C 0.771 176.663 176.300 -0.680 0.000 1.156 173 D CA 0.244 53.792 54.000 -0.753 0.000 0.874 173 D CB 1.548 42.164 40.800 -0.306 0.000 1.034 173 D HN 0.678 nan 8.370 nan 0.000 0.502 174 A N 3.157 125.823 122.820 -0.256 0.000 2.019 174 A HA -0.015 4.305 4.320 -0.000 0.000 0.219 174 A C 2.049 179.583 177.584 -0.083 0.000 1.164 174 A CA 1.437 53.439 52.037 -0.058 0.000 0.644 174 A CB -0.564 18.411 19.000 -0.041 0.000 0.805 174 A HN 0.610 nan 8.150 nan 0.000 0.449 175 G N -0.007 108.729 108.800 -0.108 0.000 2.498 175 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.219 175 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.219 175 G C 1.732 176.578 174.900 -0.090 0.000 1.119 175 G CA 1.382 46.437 45.100 -0.076 0.000 0.766 175 G HN 0.833 nan 8.290 nan 0.000 0.552 176 S N -0.047 115.556 115.700 -0.161 0.000 2.489 176 S HA 0.006 4.476 4.470 -0.000 0.000 0.228 176 S C 1.874 176.432 174.600 -0.070 0.000 0.995 176 S CA 1.264 59.377 58.200 -0.144 0.000 0.934 176 S CB 0.125 63.169 63.200 -0.260 0.000 0.771 176 S HN 0.746 nan 8.310 nan 0.000 0.522 177 V N -3.643 116.252 119.914 -0.031 0.000 3.451 177 V HA 0.826 4.946 4.120 -0.000 0.000 0.288 177 V C 0.179 176.281 176.094 0.014 0.000 1.502 177 V CA -0.060 62.254 62.300 0.024 0.000 1.026 177 V CB -0.208 31.674 31.823 0.098 0.000 0.840 177 V HN 0.626 nan 8.190 nan 0.000 0.437 178 A N -0.178 122.643 122.820 0.000 0.000 2.549 178 A HA 0.869 5.189 4.320 -0.000 0.000 0.297 178 A C -0.580 177.003 177.584 -0.003 0.000 1.061 178 A CA -0.253 51.786 52.037 0.003 0.000 0.690 178 A CB 1.959 20.965 19.000 0.011 0.000 1.287 178 A HN 0.262 nan 8.150 nan 0.000 0.402 179 S N 0.481 116.182 115.700 0.003 0.000 2.513 179 S HA 0.727 5.197 4.470 -0.000 0.000 0.299 179 S C 0.376 174.986 174.600 0.016 0.000 1.087 179 S CA -0.039 58.163 58.200 0.003 0.000 1.012 179 S CB 1.706 64.906 63.200 -0.000 0.000 1.044 179 S HN 1.702 nan 8.310 nan 0.000 0.485 180 A N 2.125 124.953 122.820 0.013 0.000 2.555 180 A HA 0.352 4.672 4.320 -0.000 0.000 0.233 180 A C 0.689 178.292 177.584 0.032 0.000 1.060 180 A CA 0.023 52.074 52.037 0.023 0.000 0.759 180 A CB -0.033 18.969 19.000 0.004 0.000 0.995 180 A HN 0.700 nan 8.150 nan 0.000 0.506 181 S N 2.149 117.882 115.700 0.055 0.000 2.565 181 S HA 0.385 4.855 4.470 -0.000 0.000 0.276 181 S C -1.202 173.425 174.600 0.045 0.000 1.326 181 S CA -1.058 57.175 58.200 0.056 0.000 1.045 181 S CB 0.576 63.828 63.200 0.086 0.000 0.918 181 S HN 0.556 nan 8.310 nan 0.000 0.505 182 P HA 0.013 nan 4.420 nan 0.000 0.237 182 P C 1.416 178.737 177.300 0.035 0.000 1.178 182 P CA 0.314 63.431 63.100 0.028 0.000 0.766 182 P CB -0.029 31.683 31.700 0.019 0.000 0.876 183 V N 2.142 122.083 119.914 0.045 0.000 2.332 183 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 183 V C 1.886 178.015 176.094 0.058 0.000 1.055 183 V CA 2.646 64.975 62.300 0.049 0.000 1.038 183 V CB -0.913 30.945 31.823 0.057 0.000 0.651 183 V HN 0.322 nan 8.190 nan 0.000 0.450 184 D N -2.684 117.762 120.400 0.076 0.000 2.525 184 D HA 0.210 4.850 4.640 -0.000 0.000 0.231 184 D C 1.412 177.743 176.300 0.053 0.000 1.216 184 D CA 0.743 54.791 54.000 0.081 0.000 0.813 184 D CB 0.388 41.274 40.800 0.143 0.000 1.108 184 D HN 0.396 nan 8.370 nan 0.000 0.524 185 G N -0.114 108.709 108.800 0.039 0.000 2.184 185 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.264 185 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.264 185 G C 0.837 175.729 174.900 -0.014 0.000 0.975 185 G CA 0.782 45.889 45.100 0.012 0.000 0.642 185 G HN 0.449 nan 8.290 nan 0.000 0.536 186 V N -1.101 118.794 119.914 -0.032 0.000 3.177 186 V HA 0.285 4.405 4.120 -0.000 0.000 0.219 186 V C 1.195 177.163 176.094 -0.210 0.000 1.344 186 V CA 1.096 63.301 62.300 -0.158 0.000 1.324 186 V CB -0.051 31.609 31.823 -0.273 0.000 1.165 186 V HN 0.448 nan 8.190 nan 0.000 0.510 187 H N -0.327 118.783 119.070 0.067 0.000 2.505 187 H HA 0.675 5.231 4.556 -0.000 0.000 0.358 187 H C -0.532 174.858 175.328 0.102 0.000 1.304 187 H CA -0.305 55.798 56.048 0.093 0.000 1.393 187 H CB 0.680 30.498 29.762 0.094 0.000 1.591 187 H HN 0.102 nan 8.280 nan 0.000 0.595 188 L N 1.718 123.117 121.223 0.293 0.000 2.329 188 L HA 0.260 4.600 4.340 -0.000 0.000 0.279 188 L C -0.259 176.774 176.870 0.272 0.000 1.014 188 L CA -1.163 53.809 54.840 0.219 0.000 0.814 188 L CB 1.416 43.593 42.059 0.196 0.000 1.257 188 L HN 0.753 nan 8.230 nan 0.000 0.424 189 D N 1.985 122.468 120.400 0.139 0.000 2.384 189 D HA 0.139 4.779 4.640 -0.000 0.000 0.244 189 D C 1.019 177.186 176.300 -0.222 0.000 1.251 189 D CA -0.047 53.996 54.000 0.072 0.000 0.961 189 D CB 0.899 41.710 40.800 0.018 0.000 1.116 189 D HN 0.518 nan 8.370 nan 0.000 0.484 190 A N 0.392 122.905 122.820 -0.512 0.000 1.902 190 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 190 A C 2.212 179.502 177.584 -0.491 0.000 1.181 190 A CA 1.964 53.500 52.037 -0.835 0.000 0.623 190 A CB -1.023 17.503 19.000 -0.791 0.000 0.818 190 A HN 0.529 nan 8.150 nan 0.000 0.443 191 S N 0.013 115.507 115.700 -0.344 0.000 2.356 191 S HA -0.068 4.402 4.470 -0.000 0.000 0.223 191 S C 2.299 176.836 174.600 -0.104 0.000 1.032 191 S CA 1.300 59.378 58.200 -0.204 0.000 1.005 191 S CB -0.509 62.609 63.200 -0.137 0.000 0.867 191 S HN 0.814 nan 8.310 nan 0.000 0.449 192 A N 1.268 124.042 122.820 -0.077 0.000 1.969 192 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 192 A C 2.303 179.891 177.584 0.008 0.000 1.169 192 A CA 1.826 53.851 52.037 -0.020 0.000 0.635 192 A CB -1.181 17.821 19.000 0.004 0.000 0.810 192 A HN 0.481 nan 8.150 nan 0.000 0.445 193 T N 0.421 114.973 114.554 -0.004 0.000 2.708 193 T HA -0.025 4.325 4.350 -0.000 0.000 0.266 193 T C 2.238 177.004 174.700 0.109 0.000 1.037 193 T CA 1.604 63.754 62.100 0.084 0.000 1.146 193 T CB -0.455 68.458 68.868 0.075 0.000 0.865 193 T HN 0.573 nan 8.240 nan 0.000 0.435 194 A N 1.374 124.224 122.820 0.050 0.000 1.969 194 A HA 0.224 4.544 4.320 -0.000 0.000 0.218 194 A C 2.605 180.227 177.584 0.062 0.000 1.169 194 A CA 1.654 53.744 52.037 0.088 0.000 0.635 194 A CB -0.978 18.090 19.000 0.114 0.000 0.810 194 A HN 0.503 nan 8.150 nan 0.000 0.445 195 A N -0.115 122.723 122.820 0.030 0.000 2.019 195 A HA -0.037 4.283 4.320 -0.000 0.000 0.219 195 A C 2.053 179.646 177.584 0.015 0.000 1.164 195 A CA 1.372 53.421 52.037 0.020 0.000 0.644 195 A CB -0.539 18.468 19.000 0.012 0.000 0.805 195 A HN 0.514 nan 8.150 nan 0.000 0.449 196 I N -0.514 120.064 120.570 0.013 0.000 2.202 196 I HA -0.173 3.997 4.170 -0.000 0.000 0.242 196 I C 2.718 178.780 176.117 -0.091 0.000 1.091 196 I CA 1.131 62.394 61.300 -0.062 0.000 1.368 196 I CB -0.628 37.281 38.000 -0.152 0.000 1.058 196 I HN 0.388 nan 8.210 nan 0.000 0.410 197 G N 0.564 109.408 108.800 0.073 0.000 2.418 197 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 197 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 197 G C 1.814 176.724 174.900 0.017 0.000 1.158 197 G CA 0.467 45.651 45.100 0.140 0.000 0.771 197 G HN 0.267 nan 8.290 nan 0.000 0.545 198 R N 0.365 120.866 120.500 0.003 0.000 2.081 198 R HA 0.064 4.404 4.340 -0.000 0.000 0.235 198 R C 3.011 179.266 176.300 -0.074 0.000 1.131 198 R CA 1.244 57.330 56.100 -0.023 0.000 0.960 198 R CB -0.326 29.972 30.300 -0.003 0.000 0.856 198 R HN 0.340 nan 8.270 nan 0.000 0.436 199 A N 0.716 123.475 122.820 -0.102 0.000 1.969 199 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 199 A C 2.041 179.359 177.584 -0.442 0.000 1.169 199 A CA 1.020 52.958 52.037 -0.165 0.000 0.635 199 A CB -0.396 18.591 19.000 -0.022 0.000 0.810 199 A HN 0.201 nan 8.150 nan 0.000 0.445 200 L N -0.868 120.065 121.223 -0.483 0.000 2.376 200 L HA -0.106 4.234 4.340 -0.000 0.000 0.219 200 L C 2.930 179.616 176.870 -0.307 0.000 1.133 200 L CA 0.550 55.056 54.840 -0.558 0.000 0.816 200 L CB -0.447 41.343 42.059 -0.448 0.000 0.933 200 L HN 0.448 nan 8.230 nan 0.000 0.449 201 A N 0.450 123.155 122.820 -0.191 0.000 1.908 201 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 201 A C 2.565 180.077 177.584 -0.120 0.000 1.181 201 A CA 1.811 53.777 52.037 -0.117 0.000 0.627 201 A CB -0.528 18.427 19.000 -0.075 0.000 0.818 201 A HN 0.400 nan 8.150 nan 0.000 0.445 202 A N 0.330 123.069 122.820 -0.134 0.000 1.845 202 A HA -0.037 4.283 4.320 -0.000 0.000 0.215 202 A C 0.485 178.012 177.584 -0.095 0.000 1.195 202 A CA 1.684 53.666 52.037 -0.091 0.000 0.616 202 A CB -1.625 17.340 19.000 -0.059 0.000 0.832 202 A HN 0.495 nan 8.150 nan 0.000 0.443 203 P HA -0.099 nan 4.420 nan 0.000 0.216 203 P C 1.598 178.809 177.300 -0.147 0.000 1.150 203 P CA 1.472 64.505 63.100 -0.112 0.000 0.837 203 P CB -0.285 31.335 31.700 -0.134 0.000 0.786 204 V N 0.782 120.601 119.914 -0.157 0.000 2.407 204 V HA -0.207 3.913 4.120 -0.000 0.000 0.248 204 V C 2.849 178.880 176.094 -0.105 0.000 1.055 204 V CA 1.719 63.941 62.300 -0.130 0.000 1.049 204 V CB -1.049 30.712 31.823 -0.104 0.000 0.662 204 V HN 0.082 nan 8.190 nan 0.000 0.455 205 R N 0.054 120.502 120.500 -0.087 0.000 2.081 205 R HA -0.190 4.150 4.340 -0.000 0.000 0.235 205 R C 2.243 178.506 176.300 -0.061 0.000 1.131 205 R CA 1.767 57.829 56.100 -0.064 0.000 0.960 205 R CB -0.714 29.557 30.300 -0.048 0.000 0.856 205 R HN 0.631 nan 8.270 nan 0.000 0.436 206 D N 1.048 121.410 120.400 -0.063 0.000 2.149 206 D HA -0.167 4.473 4.640 -0.000 0.000 0.198 206 D C 1.822 178.069 176.300 -0.087 0.000 0.990 206 D CA 1.212 55.185 54.000 -0.044 0.000 0.839 206 D CB 0.073 40.871 40.800 -0.004 0.000 0.948 206 D HN 0.226 nan 8.370 nan 0.000 0.460 207 I N 0.603 121.065 120.570 -0.179 0.000 2.277 207 I HA -0.110 4.060 4.170 -0.000 0.000 0.243 207 I C 1.600 177.648 176.117 -0.115 0.000 1.094 207 I CA 0.167 61.321 61.300 -0.244 0.000 1.393 207 I CB -0.136 37.650 38.000 -0.358 0.000 1.078 207 I HN -0.028 nan 8.210 nan 0.000 0.417 208 L N 0.000 121.168 121.223 -0.092 0.000 2.949 208 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 208 L CA 0.000 54.805 54.840 -0.059 0.000 0.813 208 L CB 0.000 42.026 42.059 -0.056 0.000 0.961 208 L HN 0.000 nan 8.230 nan 0.000 0.502