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 3khp_1_D DATA FIRST_RESID 3 DATA SEQUENCE IDPNSIGAVT EPMLFEWTDR DTLLYAIGVG AGTGDLAFTT ENSHGIDQQV DATA SEQUENCE LPTYAVICCP AFGAAAKVXX XXXAALLHGS QGIRLHAPLP AAGKLSVVTE DATA SEQUENCE VADIQDKGEX XXAIVVLRGR GCDPESGSLV AETLTTLVLX XXXXXXXXXG DATA SEQUENCE ERPAAPEFPD RHPDARIDMP TREDQALIYR LSGDRNPLHS DPWFATQLAG DATA SEQUENCE FPKPILHGLC TYGVAGRALV AELGGGVAAN ITSIAARFTK PVFPGETLST DATA SEQUENCE VIWRTEPGRA VFRTEVAGSX XAEARVVLDD GAVEYVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.127 176.117 0.016 0.000 1.063 3 I CA 0.000 61.312 61.300 0.020 0.000 1.566 3 I CB 0.000 38.012 38.000 0.020 0.000 1.214 4 D N 8.821 129.231 120.400 0.016 0.000 2.411 4 D HA 0.312 4.952 4.640 -0.000 0.000 0.225 4 D C -1.590 174.717 176.300 0.012 0.000 1.156 4 D CA -2.103 51.905 54.000 0.014 0.000 0.874 4 D CB 1.659 42.467 40.800 0.014 0.000 1.034 4 D HN 0.131 nan 8.370 nan 0.000 0.502 5 P HA -0.141 nan 4.420 nan 0.000 0.218 5 P C 0.716 178.021 177.300 0.007 0.000 1.146 5 P CA 0.891 63.996 63.100 0.008 0.000 0.820 5 P CB 0.328 32.032 31.700 0.007 0.000 0.778 6 N N -1.637 117.068 118.700 0.008 0.000 2.461 6 N HA -0.033 4.707 4.740 -0.000 0.000 0.188 6 N C 1.380 176.895 175.510 0.008 0.000 1.134 6 N CA 0.648 53.703 53.050 0.007 0.000 0.878 6 N CB -0.429 38.062 38.487 0.007 0.000 0.972 6 N HN 0.203 nan 8.380 nan 0.000 0.456 7 S N -0.151 115.555 115.700 0.010 0.000 2.481 7 S HA 0.040 4.510 4.470 -0.000 0.000 0.231 7 S C 0.945 175.551 174.600 0.009 0.000 0.996 7 S CA -0.119 58.088 58.200 0.011 0.000 0.942 7 S CB -0.353 62.856 63.200 0.014 0.000 0.768 7 S HN 0.174 nan 8.310 nan 0.000 0.520 8 I N 2.548 123.122 120.570 0.007 0.000 2.906 8 I HA 0.177 4.347 4.170 -0.000 0.000 0.302 8 I C 1.690 177.809 176.117 0.005 0.000 1.220 8 I CA 1.347 62.650 61.300 0.004 0.000 1.441 8 I CB -0.179 37.822 38.000 0.002 0.000 1.336 8 I HN 0.525 nan 8.210 nan 0.000 0.565 9 G N 4.043 112.845 108.800 0.004 0.000 2.217 9 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.246 9 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.246 9 G C 0.401 175.305 174.900 0.007 0.000 0.990 9 G CA -0.064 45.039 45.100 0.005 0.000 0.627 9 G HN 1.040 nan 8.290 nan 0.000 0.522 10 A N 0.090 122.915 122.820 0.009 0.000 2.462 10 A HA 0.704 5.024 4.320 -0.000 0.000 0.243 10 A C 0.697 178.290 177.584 0.015 0.000 1.076 10 A CA 0.599 52.644 52.037 0.013 0.000 0.773 10 A CB 0.690 19.700 19.000 0.015 0.000 1.010 10 A HN 1.953 nan 8.150 nan 0.000 0.493 11 V N 0.552 120.477 119.914 0.018 0.000 2.864 11 V HA 0.860 4.980 4.120 -0.000 0.000 0.314 11 V C 0.175 176.286 176.094 0.029 0.000 1.073 11 V CA -0.114 62.199 62.300 0.022 0.000 0.956 11 V CB 1.262 33.097 31.823 0.020 0.000 1.023 11 V HN 1.174 nan 8.190 nan 0.000 0.435 12 T N 0.437 115.014 114.554 0.038 0.000 2.882 12 T HA 0.449 4.799 4.350 -0.000 0.000 0.287 12 T C 0.021 174.749 174.700 0.045 0.000 1.014 12 T CA -0.523 61.605 62.100 0.047 0.000 1.049 12 T CB 0.911 69.818 68.868 0.066 0.000 1.001 12 T HN 0.836 nan 8.240 nan 0.000 0.525 13 E N 2.005 122.231 120.200 0.044 0.000 2.398 13 E HA 0.207 4.557 4.350 -0.000 0.000 0.263 13 E C -2.169 174.464 176.600 0.055 0.000 1.046 13 E CA -1.860 54.565 56.400 0.041 0.000 0.908 13 E CB -0.090 29.629 29.700 0.032 0.000 0.963 13 E HN 0.499 nan 8.360 nan 0.000 0.431 14 P HA -0.058 nan 4.420 nan 0.000 0.263 14 P C -0.319 177.025 177.300 0.074 0.000 1.175 14 P CA 0.811 63.952 63.100 0.069 0.000 0.761 14 P CB 0.336 32.068 31.700 0.053 0.000 0.794 15 M N 3.463 123.136 119.600 0.121 0.000 2.457 15 M HA 0.405 4.885 4.480 -0.000 0.000 0.300 15 M C -1.582 174.802 176.300 0.139 0.000 1.141 15 M CA -1.297 54.057 55.300 0.091 0.000 0.901 15 M CB 1.730 34.401 32.600 0.119 0.000 1.687 15 M HN 0.079 nan 8.290 nan 0.000 0.449 16 L N 4.583 125.807 121.223 0.002 0.000 2.264 16 L HA 0.537 4.877 4.340 -0.000 0.000 0.289 16 L C -1.890 174.946 176.870 -0.058 0.000 1.044 16 L CA 0.353 55.224 54.840 0.051 0.000 0.807 16 L CB 0.642 42.706 42.059 0.007 0.000 1.192 16 L HN 0.569 nan 8.230 nan 0.000 0.425 17 F N 3.822 123.847 119.950 0.126 0.000 2.402 17 F HA 0.466 4.993 4.527 -0.000 0.000 0.355 17 F C 0.320 176.290 175.800 0.284 0.000 1.123 17 F CA -0.502 57.609 58.000 0.185 0.000 1.021 17 F CB 1.300 40.407 39.000 0.179 0.000 1.160 17 F HN 0.435 nan 8.300 nan 0.000 0.451 18 E N 3.510 123.914 120.200 0.341 0.000 2.199 18 E HA 0.399 4.749 4.350 -0.000 0.000 0.269 18 E C -1.433 175.402 176.600 0.392 0.000 0.899 18 E CA -0.891 55.651 56.400 0.236 0.000 0.772 18 E CB 2.143 31.883 29.700 0.066 0.000 1.155 18 E HN 0.612 nan 8.360 nan 0.000 0.408 19 W N 1.190 122.561 121.300 0.119 0.000 3.033 19 W HA 0.614 5.274 4.660 0.000 0.000 0.336 19 W C -0.720 175.832 176.519 0.055 0.000 1.173 19 W CA -0.834 56.577 57.345 0.109 0.000 1.185 19 W CB 0.507 30.078 29.460 0.184 0.000 1.425 19 W HN 0.403 nan 8.180 nan 0.000 0.536 20 T N -1.647 113.039 114.554 0.220 0.000 2.919 20 T HA 0.274 4.624 4.350 -0.000 0.000 0.282 20 T C 0.738 175.540 174.700 0.170 0.000 1.020 20 T CA 0.141 62.297 62.100 0.093 0.000 0.994 20 T CB 1.345 70.247 68.868 0.057 0.000 1.180 20 T HN 0.641 nan 8.240 nan 0.000 0.566 21 D N -0.092 120.364 120.400 0.093 0.000 2.178 21 D HA -0.201 4.439 4.640 -0.000 0.000 0.201 21 D C 1.826 178.168 176.300 0.071 0.000 0.980 21 D CA 0.916 54.967 54.000 0.086 0.000 0.842 21 D CB -0.422 40.408 40.800 0.050 0.000 0.948 21 D HN 0.644 nan 8.370 nan 0.000 0.472 22 R N 0.739 121.280 120.500 0.070 0.000 2.105 22 R HA -0.152 4.188 4.340 -0.000 0.000 0.239 22 R C 1.223 177.563 176.300 0.066 0.000 1.135 22 R CA 1.735 57.871 56.100 0.060 0.000 0.967 22 R CB -0.091 30.243 30.300 0.057 0.000 0.861 22 R HN 0.151 nan 8.270 nan 0.000 0.442 23 D N -0.400 120.057 120.400 0.095 0.000 2.123 23 D HA -0.109 4.531 4.640 -0.000 0.000 0.200 23 D C 1.864 178.148 176.300 -0.027 0.000 0.976 23 D CA 2.052 56.110 54.000 0.097 0.000 0.831 23 D CB -0.258 40.669 40.800 0.211 0.000 0.974 23 D HN 0.441 nan 8.370 nan 0.000 0.469 24 T N -0.251 114.214 114.554 -0.149 0.000 2.904 24 T HA -0.012 4.338 4.350 -0.000 0.000 0.267 24 T C 2.411 177.076 174.700 -0.058 0.000 1.059 24 T CA 0.383 62.269 62.100 -0.356 0.000 1.137 24 T CB -0.478 68.175 68.868 -0.357 0.000 0.879 24 T HN 0.064 nan 8.240 nan 0.000 0.467 25 L N -0.055 121.175 121.223 0.012 0.000 2.027 25 L HA 0.074 4.414 4.340 -0.000 0.000 0.206 25 L C 2.571 179.478 176.870 0.061 0.000 1.074 25 L CA 0.754 55.626 54.840 0.053 0.000 0.745 25 L CB -0.630 41.457 42.059 0.046 0.000 0.898 25 L HN 0.195 nan 8.230 nan 0.000 0.433 26 L N -0.983 120.273 121.223 0.056 0.000 2.046 26 L HA -0.264 4.076 4.340 -0.000 0.000 0.208 26 L C 2.470 179.373 176.870 0.055 0.000 1.077 26 L CA 1.737 56.605 54.840 0.047 0.000 0.747 26 L CB -0.759 41.325 42.059 0.042 0.000 0.896 26 L HN 0.194 nan 8.230 nan 0.000 0.432 27 Y N 0.269 120.554 120.300 -0.024 0.000 2.081 27 Y HA -0.321 4.229 4.550 0.000 0.000 0.280 27 Y C 2.414 178.336 175.900 0.037 0.000 1.163 27 Y CA 2.277 60.380 58.100 0.005 0.000 1.135 27 Y CB -0.693 37.821 38.460 0.091 0.000 0.970 27 Y HN 0.245 nan 8.280 nan 0.000 0.498 28 A N 0.286 123.167 122.820 0.100 0.000 1.908 28 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 28 A C 2.290 179.847 177.584 -0.045 0.000 1.181 28 A CA 2.105 54.154 52.037 0.020 0.000 0.627 28 A CB -1.185 17.895 19.000 0.132 0.000 0.818 28 A HN 0.613 nan 8.150 nan 0.000 0.445 29 I N -0.465 120.098 120.570 -0.011 0.000 2.439 29 I HA -0.140 4.029 4.170 -0.000 0.000 0.251 29 I C 2.619 178.713 176.117 -0.038 0.000 1.139 29 I CA 0.884 62.178 61.300 -0.010 0.000 1.438 29 I CB -0.513 37.494 38.000 0.011 0.000 1.085 29 I HN 0.390 nan 8.210 nan 0.000 0.427 30 G N 0.809 109.567 108.800 -0.070 0.000 2.432 30 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.219 30 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.219 30 G C 1.436 176.331 174.900 -0.008 0.000 1.135 30 G CA 1.116 46.199 45.100 -0.027 0.000 0.767 30 G HN 0.405 nan 8.290 nan 0.000 0.550 31 V N -2.644 117.169 119.914 -0.168 0.000 3.331 31 V HA 0.642 4.762 4.120 -0.000 0.000 0.332 31 V C 1.360 177.380 176.094 -0.123 0.000 1.341 31 V CA 0.311 62.498 62.300 -0.189 0.000 1.218 31 V CB -0.524 31.120 31.823 -0.298 0.000 1.152 31 V HN 1.038 nan 8.190 nan 0.000 0.445 32 G N -0.406 108.349 108.800 -0.075 0.000 2.175 32 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.244 32 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.244 32 G C 0.449 175.337 174.900 -0.019 0.000 0.982 32 G CA 0.129 45.203 45.100 -0.042 0.000 0.641 32 G HN 1.703 nan 8.290 nan 0.000 0.527 33 A N -0.216 122.598 122.820 -0.011 0.000 2.386 33 A HA 0.842 5.162 4.320 -0.000 0.000 0.248 33 A C 1.076 178.688 177.584 0.046 0.000 1.082 33 A CA 1.312 53.376 52.037 0.044 0.000 0.789 33 A CB 0.817 19.875 19.000 0.096 0.000 1.025 33 A HN 1.930 nan 8.150 nan 0.000 0.490 34 G N -1.139 107.694 108.800 0.056 0.000 2.871 34 G HA2 0.426 4.386 3.960 -0.000 0.000 0.282 34 G HA3 0.426 4.386 3.960 -0.000 0.000 0.282 34 G C 0.759 175.681 174.900 0.036 0.000 1.212 34 G CA 0.621 45.744 45.100 0.038 0.000 0.812 34 G HN 1.183 nan 8.290 nan 0.000 0.547 35 T N -1.962 112.605 114.554 0.023 0.000 2.995 35 T HA 0.105 4.455 4.350 -0.000 0.000 0.269 35 T C 2.101 176.808 174.700 0.011 0.000 1.091 35 T CA 1.767 63.876 62.100 0.015 0.000 1.128 35 T CB -0.195 68.679 68.868 0.010 0.000 0.891 35 T HN 0.926 nan 8.240 nan 0.000 0.492 36 G N 1.031 109.841 108.800 0.016 0.000 2.848 36 G HA2 0.109 4.069 3.960 -0.000 0.000 0.208 36 G HA3 0.109 4.069 3.960 -0.000 0.000 0.208 36 G C 0.196 175.107 174.900 0.018 0.000 1.152 36 G CA 0.004 45.112 45.100 0.013 0.000 0.789 36 G HN 0.581 nan 8.290 nan 0.000 0.531 37 D N 0.422 120.839 120.400 0.029 0.000 2.879 37 D HA 0.168 4.808 4.640 -0.000 0.000 0.351 37 D C 1.403 177.684 176.300 -0.033 0.000 1.239 37 D CA -0.261 53.764 54.000 0.041 0.000 0.771 37 D CB 0.826 41.752 40.800 0.210 0.000 1.176 37 D HN 0.132 nan 8.370 nan 0.000 0.496 38 L N 0.665 121.840 121.223 -0.080 0.000 2.141 38 L HA -0.110 4.230 4.340 -0.000 0.000 0.209 38 L C 2.606 179.390 176.870 -0.143 0.000 1.094 38 L CA 1.097 55.891 54.840 -0.076 0.000 0.763 38 L CB -0.206 41.820 42.059 -0.056 0.000 0.908 38 L HN 0.182 nan 8.230 nan 0.000 0.437 39 A N -0.247 122.387 122.820 -0.310 0.000 2.019 39 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 39 A C 1.831 179.168 177.584 -0.413 0.000 1.164 39 A CA 1.552 53.325 52.037 -0.439 0.000 0.644 39 A CB -0.493 18.103 19.000 -0.672 0.000 0.805 39 A HN 0.374 nan 8.150 nan 0.000 0.449 40 F N -0.545 119.409 119.950 0.006 0.000 2.582 40 F HA 0.078 4.605 4.527 -0.000 0.000 0.290 40 F C 2.474 178.281 175.800 0.012 0.000 1.115 40 F CA 1.269 59.277 58.000 0.012 0.000 1.445 40 F CB -0.584 38.426 39.000 0.017 0.000 1.126 40 F HN 0.260 nan 8.300 nan 0.000 0.574 41 T N -3.376 111.259 114.554 0.135 0.000 3.040 41 T HA 0.213 4.563 4.350 -0.000 0.000 0.250 41 T C 0.640 175.367 174.700 0.046 0.000 1.058 41 T CA 0.557 62.709 62.100 0.088 0.000 0.988 41 T CB -0.546 68.367 68.868 0.075 0.000 0.993 41 T HN 0.142 nan 8.240 nan 0.000 0.519 42 T N -0.647 113.921 114.554 0.023 0.000 2.903 42 T HA 0.572 4.922 4.350 -0.000 0.000 0.299 42 T C 0.272 174.975 174.700 0.004 0.000 1.093 42 T CA -0.589 61.518 62.100 0.012 0.000 1.002 42 T CB 2.552 71.421 68.868 0.003 0.000 1.127 42 T HN 0.068 nan 8.240 nan 0.000 0.488 43 E N 1.288 121.493 120.200 0.008 0.000 2.372 43 E HA 0.016 4.365 4.350 -0.000 0.000 0.201 43 E C 0.427 177.026 176.600 -0.001 0.000 0.938 43 E CA 0.436 56.839 56.400 0.006 0.000 0.944 43 E CB -0.125 29.584 29.700 0.014 0.000 0.937 43 E HN 0.714 nan 8.360 nan 0.000 0.495 44 N N 0.726 119.428 118.700 0.003 0.000 2.351 44 N HA 0.119 4.859 4.740 -0.000 0.000 0.254 44 N C -0.838 174.682 175.510 0.017 0.000 1.241 44 N CA -0.443 52.611 53.050 0.007 0.000 0.883 44 N CB 0.334 38.829 38.487 0.012 0.000 1.202 44 N HN -0.185 nan 8.380 nan 0.000 0.512 45 S N 0.475 116.181 115.700 0.010 0.000 2.548 45 S HA 0.016 4.486 4.470 -0.000 0.000 0.277 45 S C -0.144 174.481 174.600 0.042 0.000 1.315 45 S CA -0.350 57.867 58.200 0.028 0.000 1.050 45 S CB 0.230 63.435 63.200 0.008 0.000 0.918 45 S HN 0.531 nan 8.310 nan 0.000 0.497 46 H N 1.566 120.625 119.070 -0.019 0.000 3.216 46 H HA 0.258 4.814 4.556 -0.000 0.000 0.283 46 H C 1.422 176.736 175.328 -0.023 0.000 0.921 46 H CA 1.689 57.726 56.048 -0.018 0.000 1.419 46 H CB -0.336 29.416 29.762 -0.015 0.000 1.460 46 H HN 0.915 nan 8.280 nan 0.000 0.553 47 G N 4.168 112.735 108.800 -0.389 0.000 2.159 47 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.256 47 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.256 47 G C 0.074 174.888 174.900 -0.143 0.000 0.977 47 G CA 0.237 45.157 45.100 -0.300 0.000 0.652 47 G HN 0.656 nan 8.290 nan 0.000 0.531 48 I N 1.371 121.876 120.570 -0.108 0.000 2.468 48 I HA 0.285 4.455 4.170 -0.000 0.000 0.284 48 I C -1.021 175.050 176.117 -0.076 0.000 1.038 48 I CA -0.994 60.253 61.300 -0.089 0.000 1.083 48 I CB 1.599 39.548 38.000 -0.084 0.000 1.223 48 I HN -0.128 nan 8.210 nan 0.000 0.443 49 D N 5.881 126.238 120.400 -0.071 0.000 2.350 49 D HA 0.068 4.708 4.640 -0.000 0.000 0.249 49 D C 0.082 176.350 176.300 -0.054 0.000 1.119 49 D CA -0.010 53.960 54.000 -0.050 0.000 0.886 49 D CB 1.364 42.142 40.800 -0.037 0.000 1.195 49 D HN 0.496 nan 8.370 nan 0.000 0.437 50 Q N 1.514 121.298 119.800 -0.026 0.000 2.330 50 Q HA -0.005 4.335 4.340 -0.000 0.000 0.279 50 Q C -0.579 175.434 176.000 0.023 0.000 1.024 50 Q CA 0.371 56.170 55.803 -0.008 0.000 0.900 50 Q CB 0.568 29.320 28.738 0.024 0.000 1.221 50 Q HN 0.347 nan 8.270 nan 0.000 0.396 51 Q N 1.684 121.517 119.800 0.056 0.000 2.345 51 Q HA 0.514 4.854 4.340 -0.000 0.000 0.268 51 Q C -1.272 174.901 176.000 0.289 0.000 1.054 51 Q CA -0.893 55.011 55.803 0.169 0.000 0.835 51 Q CB 2.397 31.261 28.738 0.209 0.000 1.339 51 Q HN 0.413 nan 8.270 nan 0.000 0.447 52 V N 2.871 122.901 119.914 0.193 0.000 2.394 52 V HA 0.251 4.370 4.120 -0.000 0.000 0.282 52 V C 0.072 176.204 176.094 0.063 0.000 1.031 52 V CA -0.673 61.687 62.300 0.099 0.000 0.881 52 V CB 0.928 32.758 31.823 0.013 0.000 0.982 52 V HN 0.642 nan 8.190 nan 0.000 0.451 53 L N 8.226 129.435 121.223 -0.023 0.000 2.540 53 L HA 0.096 4.436 4.340 -0.000 0.000 0.276 53 L C -0.730 176.126 176.870 -0.023 0.000 1.212 53 L CA -0.802 53.972 54.840 -0.109 0.000 0.893 53 L CB 0.576 42.586 42.059 -0.081 0.000 1.138 53 L HN 0.499 nan 8.230 nan 0.000 0.491 54 P HA -0.134 nan 4.420 nan 0.000 0.221 54 P C 1.243 178.539 177.300 -0.007 0.000 1.150 54 P CA 1.177 64.269 63.100 -0.014 0.000 0.800 54 P CB -0.121 31.566 31.700 -0.023 0.000 0.787 55 T N -4.695 109.873 114.554 0.022 0.000 3.077 55 T HA -0.195 4.155 4.350 -0.000 0.000 0.269 55 T C 1.664 176.349 174.700 -0.025 0.000 1.146 55 T CA 0.326 62.498 62.100 0.121 0.000 1.091 55 T CB -1.420 67.589 68.868 0.235 0.000 0.892 55 T HN -0.020 nan 8.240 nan 0.000 0.533 56 Y N 2.118 122.174 120.300 -0.408 0.000 2.483 56 Y HA 0.154 4.704 4.550 -0.000 0.000 0.291 56 Y C 2.449 178.052 175.900 -0.496 0.000 1.143 56 Y CA -0.046 57.558 58.100 -0.826 0.000 1.289 56 Y CB -0.789 37.180 38.460 -0.818 0.000 0.983 56 Y HN 0.356 nan 8.280 nan 0.000 0.556 57 A N -0.160 122.467 122.820 -0.321 0.000 1.948 57 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 57 A C 2.275 179.659 177.584 -0.333 0.000 1.177 57 A CA 2.246 54.104 52.037 -0.299 0.000 0.636 57 A CB -1.571 17.356 19.000 -0.121 0.000 0.815 57 A HN 0.554 nan 8.150 nan 0.000 0.449 58 V N -2.728 117.049 119.914 -0.228 0.000 3.078 58 V HA -0.112 4.008 4.120 -0.000 0.000 0.265 58 V C 1.794 177.732 176.094 -0.260 0.000 1.122 58 V CA 1.553 63.758 62.300 -0.158 0.000 1.141 58 V CB -0.754 31.066 31.823 -0.004 0.000 0.735 58 V HN 0.440 nan 8.190 nan 0.000 0.498 59 I N 1.155 121.407 120.570 -0.529 0.000 2.729 59 I HA 0.023 4.193 4.170 -0.000 0.000 0.256 59 I C 2.529 178.243 176.117 -0.671 0.000 1.115 59 I CA 1.617 62.556 61.300 -0.602 0.000 1.446 59 I CB -0.860 36.588 38.000 -0.920 0.000 1.176 59 I HN 0.647 nan 8.210 nan 0.000 0.446 60 C N -1.092 117.663 119.300 -0.909 0.000 2.697 60 C HA 0.261 4.721 4.460 -0.000 0.000 0.267 60 C C 1.458 176.061 174.990 -0.645 0.000 1.278 60 C CA -0.723 57.881 59.018 -0.690 0.000 1.708 60 C CB -1.526 25.704 27.740 -0.850 0.000 1.860 60 C HN 0.625 nan 8.230 nan 0.000 0.589 61 C N 2.941 121.886 119.300 -0.592 0.000 3.359 61 C HA 0.447 4.907 4.460 -0.000 0.000 0.194 61 C C -2.649 172.105 174.990 -0.394 0.000 1.659 61 C CA -1.574 57.172 59.018 -0.454 0.000 1.338 61 C CB -0.507 27.094 27.740 -0.231 0.000 2.109 61 C HN 0.544 nan 8.230 nan 0.000 0.518 62 P HA 0.226 nan 4.420 nan 0.000 0.276 62 P C 0.371 177.603 177.300 -0.113 0.000 1.243 62 P CA 0.568 63.531 63.100 -0.228 0.000 0.768 62 P CB 1.350 32.959 31.700 -0.151 0.000 0.856 63 A N 2.798 125.555 122.820 -0.104 0.000 2.208 63 A HA -0.006 4.314 4.320 -0.000 0.000 0.209 63 A C 1.478 179.014 177.584 -0.080 0.000 1.161 63 A CA 0.401 52.369 52.037 -0.115 0.000 0.782 63 A CB -1.197 17.692 19.000 -0.184 0.000 0.816 63 A HN 0.399 nan 8.150 nan 0.000 0.477 64 F N 0.401 120.343 119.950 -0.014 0.000 2.293 64 F HA 0.011 4.538 4.527 -0.000 0.000 0.300 64 F C 2.463 178.282 175.800 0.032 0.000 1.086 64 F CA 0.945 58.951 58.000 0.011 0.000 1.375 64 F CB -0.559 38.450 39.000 0.014 0.000 1.045 64 F HN 0.324 nan 8.300 nan 0.000 0.516 65 G N -0.441 108.493 108.800 0.223 0.000 2.499 65 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.221 65 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.221 65 G C 1.804 176.773 174.900 0.116 0.000 1.109 65 G CA 0.808 46.008 45.100 0.166 0.000 0.749 65 G HN 0.444 nan 8.290 nan 0.000 0.568 66 A N 0.520 123.392 122.820 0.086 0.000 2.123 66 A HA 0.547 4.867 4.320 -0.000 0.000 0.214 66 A C 2.664 180.282 177.584 0.058 0.000 1.152 66 A CA 1.478 53.547 52.037 0.053 0.000 0.728 66 A CB -0.345 18.666 19.000 0.019 0.000 0.814 66 A HN 0.607 nan 8.150 nan 0.000 0.464 67 A N 0.426 123.301 122.820 0.091 0.000 1.883 67 A HA 0.094 4.414 4.320 -0.000 0.000 0.217 67 A C 2.444 180.076 177.584 0.081 0.000 1.186 67 A CA 1.948 54.044 52.037 0.099 0.000 0.624 67 A CB -1.040 18.070 19.000 0.184 0.000 0.822 67 A HN 1.115 nan 8.150 nan 0.000 0.444 68 A N -0.493 122.377 122.820 0.083 0.000 2.084 68 A HA -0.164 4.156 4.320 -0.000 0.000 0.221 68 A C 1.884 179.496 177.584 0.048 0.000 1.161 68 A CA 1.806 53.880 52.037 0.062 0.000 0.653 68 A CB -0.314 18.722 19.000 0.060 0.000 0.802 68 A HN 0.398 nan 8.150 nan 0.000 0.457 69 K N -0.385 120.042 120.400 0.045 0.000 2.366 69 K HA 0.136 4.455 4.320 -0.000 0.000 0.198 69 K C 0.730 177.348 176.600 0.030 0.000 1.044 69 K CA 0.201 56.508 56.287 0.034 0.000 0.973 69 K CB -0.545 31.973 32.500 0.031 0.000 0.767 69 K HN 0.383 nan 8.250 nan 0.000 0.475 77 A N 2.151 125.038 122.820 0.112 0.000 2.363 77 A HA 0.629 4.949 4.320 -0.000 0.000 0.270 77 A C 0.889 178.528 177.584 0.092 0.000 1.121 77 A CA -0.255 51.838 52.037 0.093 0.000 0.800 77 A CB 0.318 19.370 19.000 0.086 0.000 1.052 77 A HN 1.262 nan 8.150 nan 0.000 0.493 78 L N 2.474 123.719 121.223 0.036 0.000 2.298 78 L HA 0.088 4.428 4.340 -0.000 0.000 0.209 78 L C 1.690 178.539 176.870 -0.036 0.000 1.084 78 L CA 0.680 55.496 54.840 -0.040 0.000 0.816 78 L CB -0.408 41.490 42.059 -0.269 0.000 0.967 78 L HN 0.829 nan 8.230 nan 0.000 0.460 79 L N -0.593 120.604 121.223 -0.042 0.000 2.573 79 L HA 0.181 4.521 4.340 -0.000 0.000 0.290 79 L C 1.688 178.634 176.870 0.126 0.000 1.247 79 L CA 1.444 56.325 54.840 0.068 0.000 0.876 79 L CB -1.994 40.108 42.059 0.072 0.000 1.123 79 L HN 0.782 nan 8.230 nan 0.000 0.505 80 H N -0.414 118.752 119.070 0.161 0.000 4.723 80 H HA -0.119 4.437 4.556 -0.000 0.000 0.103 80 H C 2.239 177.653 175.328 0.144 0.000 0.619 80 H CA 2.226 58.350 56.048 0.127 0.000 1.203 80 H CB -1.540 28.274 29.762 0.087 0.000 0.604 80 H HN 2.657 nan 8.280 nan 0.000 0.623 81 G N -0.805 108.119 108.800 0.208 0.000 2.516 81 G HA2 0.561 4.521 3.960 -0.000 0.000 0.276 81 G HA3 0.561 4.521 3.960 -0.000 0.000 0.276 81 G C 0.190 175.256 174.900 0.276 0.000 1.390 81 G CA 0.790 46.017 45.100 0.213 0.000 1.050 81 G HN 1.427 nan 8.290 nan 0.000 0.519 82 S N -1.811 114.005 115.700 0.193 0.000 2.596 82 S HA 0.589 5.059 4.470 -0.000 0.000 0.270 82 S C -1.263 173.340 174.600 0.006 0.000 1.155 82 S CA -0.498 57.697 58.200 -0.008 0.000 0.827 82 S CB 2.154 65.320 63.200 -0.057 0.000 1.130 82 S HN 0.699 nan 8.310 nan 0.000 0.467 83 Q N 0.209 119.923 119.800 -0.143 0.000 2.309 83 Q HA 0.665 5.005 4.340 -0.000 0.000 0.273 83 Q C -0.895 175.054 176.000 -0.084 0.000 1.040 83 Q CA -0.346 55.354 55.803 -0.172 0.000 0.834 83 Q CB 1.790 30.281 28.738 -0.411 0.000 1.345 83 Q HN 0.923 nan 8.270 nan 0.000 0.414 84 G N 2.966 111.749 108.800 -0.029 0.000 2.519 84 G HA2 0.769 4.729 3.960 -0.000 0.000 0.307 84 G HA3 0.769 4.729 3.960 -0.000 0.000 0.307 84 G C -1.068 173.882 174.900 0.083 0.000 1.266 84 G CA -0.707 44.436 45.100 0.071 0.000 0.970 84 G HN 0.813 nan 8.290 nan 0.000 0.481 85 I N -1.566 119.087 120.570 0.139 0.000 2.865 85 I HA 0.905 5.075 4.170 -0.000 0.000 0.302 85 I C -1.168 174.970 176.117 0.036 0.000 1.140 85 I CA -1.488 59.862 61.300 0.082 0.000 1.021 85 I CB 2.835 40.905 38.000 0.116 0.000 1.233 85 I HN 0.567 nan 8.210 nan 0.000 0.427 86 R N 4.845 125.338 120.500 -0.011 0.000 2.515 86 R HA 0.587 4.927 4.340 -0.000 0.000 0.291 86 R C -2.147 174.063 176.300 -0.151 0.000 1.046 86 R CA -0.648 55.398 56.100 -0.091 0.000 0.914 86 R CB 1.774 32.013 30.300 -0.102 0.000 1.191 86 R HN 0.644 nan 8.270 nan 0.000 0.435 87 L N 4.598 125.712 121.223 -0.182 0.000 2.317 87 L HA 0.392 4.732 4.340 -0.000 0.000 0.281 87 L C 0.739 177.438 176.870 -0.286 0.000 1.024 87 L CA -0.395 54.359 54.840 -0.143 0.000 0.810 87 L CB 1.611 43.649 42.059 -0.035 0.000 1.240 87 L HN 0.837 nan 8.230 nan 0.000 0.427 88 H N 1.206 120.298 119.070 0.036 0.000 2.705 88 H HA 0.505 5.061 4.556 0.000 0.000 0.269 88 H C 0.199 175.550 175.328 0.039 0.000 0.998 88 H CA 0.288 56.356 56.048 0.033 0.000 1.193 88 H CB 1.802 31.581 29.762 0.029 0.000 1.485 88 H HN 0.636 nan 8.280 nan 0.000 0.521 89 A N 1.342 124.240 122.820 0.129 0.000 2.610 89 A HA 0.517 4.837 4.320 -0.000 0.000 0.291 89 A C -2.741 174.897 177.584 0.091 0.000 1.086 89 A CA -1.387 50.712 52.037 0.103 0.000 0.677 89 A CB 0.942 20.008 19.000 0.110 0.000 1.278 89 A HN -0.139 nan 8.150 nan 0.000 0.414 90 P HA 0.427 nan 4.420 nan 0.000 0.271 90 P C -0.838 176.539 177.300 0.129 0.000 1.218 90 P CA -0.059 63.097 63.100 0.094 0.000 0.780 90 P CB 0.285 32.036 31.700 0.086 0.000 0.901 91 L N 4.610 125.920 121.223 0.144 0.000 2.331 91 L HA 0.334 4.674 4.340 -0.000 0.000 0.278 91 L C -1.734 175.291 176.870 0.257 0.000 1.106 91 L CA -1.801 53.177 54.840 0.230 0.000 0.824 91 L CB 0.452 42.620 42.059 0.182 0.000 1.142 91 L HN 0.278 nan 8.230 nan 0.000 0.443 92 P HA 0.134 nan 4.420 nan 0.000 0.277 92 P C 0.145 177.655 177.300 0.351 0.000 1.240 92 P CA -0.470 62.771 63.100 0.235 0.000 0.798 92 P CB 1.465 33.232 31.700 0.113 0.000 0.979 93 A N 2.666 125.606 122.820 0.200 0.000 1.917 93 A HA 0.031 4.351 4.320 -0.000 0.000 0.219 93 A C 1.220 178.959 177.584 0.258 0.000 1.182 93 A CA 1.965 54.116 52.037 0.191 0.000 0.633 93 A CB -1.105 17.948 19.000 0.089 0.000 0.819 93 A HN 0.757 nan 8.150 nan 0.000 0.448 94 A N -2.511 120.328 122.820 0.032 0.000 2.365 94 A HA 0.710 5.030 4.320 -0.000 0.000 0.318 94 A C 0.230 177.440 177.584 -0.623 0.000 1.091 94 A CA 0.154 52.027 52.037 -0.273 0.000 0.763 94 A CB 1.231 20.137 19.000 -0.156 0.000 1.248 94 A HN 1.808 nan 8.150 nan 0.000 0.442 95 G N 0.535 108.558 108.800 -1.295 0.000 2.360 95 G HA2 0.570 4.530 3.960 -0.000 0.000 0.276 95 G HA3 0.570 4.530 3.960 -0.000 0.000 0.276 95 G C -1.455 172.607 174.900 -1.397 0.000 1.256 95 G CA -0.114 44.286 45.100 -1.165 0.000 0.890 95 G HN 1.311 nan 8.290 nan 0.000 0.486 96 K N -1.219 118.646 120.400 -0.891 0.000 2.575 96 K HA 0.794 5.114 4.320 -0.000 0.000 0.279 96 K C -1.801 174.848 176.600 0.081 0.000 0.969 96 K CA -1.026 55.094 56.287 -0.278 0.000 0.868 96 K CB 1.955 34.392 32.500 -0.105 0.000 1.457 96 K HN 0.566 nan 8.250 nan 0.000 0.426 97 L N 0.712 122.122 121.223 0.311 0.000 2.445 97 L HA 0.412 4.752 4.340 -0.000 0.000 0.262 97 L C -0.812 176.206 176.870 0.246 0.000 0.974 97 L CA -1.074 53.929 54.840 0.272 0.000 0.822 97 L CB 2.441 44.691 42.059 0.319 0.000 1.339 97 L HN 0.824 nan 8.230 nan 0.000 0.409 98 S N 1.527 117.327 115.700 0.167 0.000 2.452 98 S HA 0.634 5.104 4.470 -0.000 0.000 0.284 98 S C -0.684 174.008 174.600 0.155 0.000 1.171 98 S CA -0.439 57.853 58.200 0.153 0.000 1.064 98 S CB 0.665 63.922 63.200 0.094 0.000 0.967 98 S HN 0.302 nan 8.310 nan 0.000 0.484 99 V N 5.960 125.997 119.914 0.205 0.000 2.495 99 V HA 0.614 4.734 4.120 -0.000 0.000 0.298 99 V C -0.427 175.747 176.094 0.134 0.000 1.031 99 V CA -0.625 61.767 62.300 0.154 0.000 0.871 99 V CB 1.878 33.791 31.823 0.149 0.000 0.988 99 V HN 0.712 nan 8.190 nan 0.000 0.432 100 V N 3.516 123.475 119.914 0.076 0.000 2.735 100 V HA 0.749 4.869 4.120 -0.000 0.000 0.310 100 V C 0.020 176.137 176.094 0.038 0.000 1.061 100 V CA -0.402 61.935 62.300 0.062 0.000 0.913 100 V CB 2.618 34.468 31.823 0.044 0.000 1.005 100 V HN 1.039 nan 8.190 nan 0.000 0.428 101 T N 0.711 115.289 114.554 0.039 0.000 2.887 101 T HA 0.784 5.134 4.350 -0.000 0.000 0.288 101 T C -0.872 173.837 174.700 0.015 0.000 1.021 101 T CA -0.703 61.408 62.100 0.019 0.000 1.000 101 T CB 2.380 71.264 68.868 0.027 0.000 1.034 101 T HN 0.756 nan 8.240 nan 0.000 0.467 102 E N 1.321 121.521 120.200 0.000 0.000 2.288 102 E HA 0.525 4.875 4.350 -0.000 0.000 0.268 102 E C -1.226 175.369 176.600 -0.009 0.000 0.885 102 E CA -1.084 55.317 56.400 0.000 0.000 0.767 102 E CB 2.301 32.000 29.700 -0.000 0.000 1.220 102 E HN 0.548 nan 8.360 nan 0.000 0.427 103 V N 4.052 123.964 119.914 -0.003 0.000 2.381 103 V HA 0.117 4.237 4.120 -0.000 0.000 0.257 103 V C 1.031 177.119 176.094 -0.010 0.000 1.057 103 V CA 0.661 62.957 62.300 -0.007 0.000 1.013 103 V CB 0.207 32.031 31.823 0.001 0.000 1.069 103 V HN 0.835 nan 8.190 nan 0.000 0.484 104 A N 3.826 126.636 122.820 -0.018 0.000 1.970 104 A HA 0.111 4.431 4.320 -0.000 0.000 0.216 104 A C 0.790 178.367 177.584 -0.012 0.000 1.170 104 A CA 1.033 53.061 52.037 -0.015 0.000 0.645 104 A CB 0.004 18.991 19.000 -0.022 0.000 0.816 104 A HN 0.747 nan 8.150 nan 0.000 0.447 105 D N -2.578 117.814 120.400 -0.013 0.000 2.685 105 D HA 0.509 5.149 4.640 -0.000 0.000 0.236 105 D C -1.633 174.663 176.300 -0.007 0.000 1.233 105 D CA -0.319 53.676 54.000 -0.009 0.000 0.760 105 D CB 1.042 41.836 40.800 -0.010 0.000 1.410 105 D HN 0.057 nan 8.370 nan 0.000 0.439 106 I N 2.091 122.660 120.570 -0.002 0.000 2.499 106 I HA 0.338 4.508 4.170 -0.000 0.000 0.288 106 I C -0.523 175.595 176.117 0.002 0.000 1.048 106 I CA -0.667 60.633 61.300 0.001 0.000 1.062 106 I CB 2.025 40.027 38.000 0.004 0.000 1.238 106 I HN 0.176 nan 8.210 nan 0.000 0.426 107 Q N 3.965 123.766 119.800 0.003 0.000 2.342 107 Q HA 0.495 4.835 4.340 -0.000 0.000 0.267 107 Q C -1.492 174.511 176.000 0.005 0.000 1.038 107 Q CA -0.859 54.945 55.803 0.003 0.000 0.832 107 Q CB 3.158 31.897 28.738 0.001 0.000 1.323 107 Q HN 0.455 nan 8.270 nan 0.000 0.448 108 D N 0.628 121.031 120.400 0.004 0.000 2.855 108 D HA 0.545 5.184 4.640 -0.000 0.000 0.241 108 D C -1.690 174.612 176.300 0.004 0.000 1.277 108 D CA -0.185 53.818 54.000 0.005 0.000 0.918 108 D CB 1.184 41.987 40.800 0.005 0.000 1.462 108 D HN 0.513 nan 8.370 nan 0.000 0.559 109 K N 0.917 121.319 120.400 0.004 0.000 2.565 109 K HA 0.821 5.141 4.320 -0.000 0.000 0.251 109 K C -0.216 176.387 176.600 0.004 0.000 0.956 109 K CA -0.275 56.014 56.287 0.003 0.000 0.809 109 K CB 1.387 33.889 32.500 0.002 0.000 1.267 109 K HN 0.829 nan 8.250 nan 0.000 0.438 110 G N -0.671 108.131 108.800 0.003 0.000 2.428 110 G HA2 0.682 4.642 3.960 -0.000 0.000 0.304 110 G HA3 0.682 4.642 3.960 -0.000 0.000 0.304 110 G C 0.018 174.920 174.900 0.002 0.000 1.303 110 G CA 0.631 45.733 45.100 0.003 0.000 0.825 110 G HN 1.279 nan 8.290 nan 0.000 0.484 116 I N 2.644 123.223 120.570 0.014 0.000 2.548 116 I HA 0.424 4.594 4.170 -0.000 0.000 0.287 116 I C -0.783 175.338 176.117 0.007 0.000 1.103 116 I CA -0.964 60.343 61.300 0.012 0.000 1.049 116 I CB 2.215 40.220 38.000 0.008 0.000 1.232 116 I HN 0.365 nan 8.210 nan 0.000 0.429 117 V N 6.923 126.840 119.914 0.005 0.000 2.398 117 V HA 0.408 4.528 4.120 -0.000 0.000 0.286 117 V C -0.096 175.982 176.094 -0.028 0.000 1.026 117 V CA -0.671 61.626 62.300 -0.006 0.000 0.868 117 V CB 1.971 33.795 31.823 0.003 0.000 0.982 117 V HN 0.397 nan 8.190 nan 0.000 0.443 118 V N 6.797 126.691 119.914 -0.033 0.000 2.357 118 V HA 0.479 4.599 4.120 -0.000 0.000 0.284 118 V C -0.168 175.888 176.094 -0.064 0.000 1.018 118 V CA -0.433 61.837 62.300 -0.051 0.000 0.841 118 V CB 1.336 33.137 31.823 -0.036 0.000 0.991 118 V HN 0.622 nan 8.190 nan 0.000 0.437 119 L N 5.164 126.323 121.223 -0.106 0.000 2.325 119 L HA 0.712 5.052 4.340 -0.000 0.000 0.278 119 L C 0.055 176.862 176.870 -0.105 0.000 1.023 119 L CA -0.578 54.196 54.840 -0.110 0.000 0.811 119 L CB 1.803 43.758 42.059 -0.174 0.000 1.249 119 L HN 0.586 nan 8.230 nan 0.000 0.431 120 R N 0.870 121.328 120.500 -0.070 0.000 2.740 120 R HA 0.781 5.121 4.340 -0.000 0.000 0.282 120 R C -0.861 175.410 176.300 -0.048 0.000 0.969 120 R CA -0.529 55.538 56.100 -0.055 0.000 0.918 120 R CB 2.314 32.596 30.300 -0.031 0.000 1.175 120 R HN 0.805 nan 8.270 nan 0.000 0.464 121 G N 2.417 111.189 108.800 -0.047 0.000 2.591 121 G HA2 0.522 4.482 3.960 -0.000 0.000 0.306 121 G HA3 0.522 4.482 3.960 -0.000 0.000 0.306 121 G C -1.341 173.546 174.900 -0.022 0.000 1.334 121 G CA -0.703 44.370 45.100 -0.044 0.000 0.981 121 G HN 0.483 nan 8.290 nan 0.000 0.491 122 R N 0.322 120.817 120.500 -0.008 0.000 2.513 122 R HA 0.596 4.936 4.340 -0.000 0.000 0.301 122 R C -0.296 176.014 176.300 0.017 0.000 0.968 122 R CA -0.747 55.359 56.100 0.011 0.000 0.872 122 R CB 2.543 32.853 30.300 0.016 0.000 1.177 122 R HN 0.645 nan 8.270 nan 0.000 0.444 123 G N 2.006 110.822 108.800 0.026 0.000 2.487 123 G HA2 0.470 4.430 3.960 -0.000 0.000 0.314 123 G HA3 0.470 4.430 3.960 -0.000 0.000 0.314 123 G C -0.616 174.328 174.900 0.074 0.000 1.267 123 G CA -0.250 44.880 45.100 0.050 0.000 0.937 123 G HN 0.563 nan 8.290 nan 0.000 0.481 124 C N 1.839 121.186 119.300 0.079 0.000 2.411 124 C HA 0.434 4.894 4.460 -0.000 0.000 0.330 124 C C 0.217 175.257 174.990 0.084 0.000 1.224 124 C CA -0.891 58.167 59.018 0.067 0.000 1.770 124 C CB 1.550 29.315 27.740 0.043 0.000 2.297 124 C HN 0.774 nan 8.230 nan 0.000 0.507 125 D N 3.174 123.618 120.400 0.074 0.000 2.412 125 D HA 0.063 4.703 4.640 -0.000 0.000 0.257 125 D C -1.455 174.869 176.300 0.040 0.000 1.217 125 D CA -1.049 52.987 54.000 0.061 0.000 0.897 125 D CB 1.080 41.910 40.800 0.049 0.000 1.132 125 D HN 0.287 nan 8.370 nan 0.000 0.493 126 P HA 0.007 nan 4.420 nan 0.000 0.231 126 P C 0.910 178.216 177.300 0.011 0.000 1.168 126 P CA 0.897 64.012 63.100 0.025 0.000 0.779 126 P CB 0.223 31.938 31.700 0.024 0.000 0.844 127 E N 0.811 121.014 120.200 0.004 0.000 2.008 127 E HA -0.162 4.188 4.350 -0.000 0.000 0.191 127 E C 2.089 178.691 176.600 0.003 0.000 0.986 127 E CA 2.035 58.435 56.400 -0.001 0.000 0.807 127 E CB -1.553 28.142 29.700 -0.008 0.000 0.766 127 E HN 0.407 nan 8.360 nan 0.000 0.450 128 S N -1.750 113.955 115.700 0.007 0.000 2.501 128 S HA 0.363 4.833 4.470 -0.000 0.000 0.220 128 S C 2.145 176.750 174.600 0.008 0.000 0.997 128 S CA 1.113 59.318 58.200 0.007 0.000 0.919 128 S CB 0.258 63.464 63.200 0.010 0.000 0.778 128 S HN 1.746 nan 8.310 nan 0.000 0.523 129 G N 1.040 109.847 108.800 0.012 0.000 2.189 129 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.267 129 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.267 129 G C 0.184 175.088 174.900 0.008 0.000 0.975 129 G CA 0.474 45.581 45.100 0.012 0.000 0.644 129 G HN 0.853 nan 8.290 nan 0.000 0.537 130 S N -0.460 115.246 115.700 0.009 0.000 2.564 130 S HA 0.493 4.963 4.470 -0.000 0.000 0.278 130 S C 0.547 175.148 174.600 0.002 0.000 1.333 130 S CA -0.467 57.733 58.200 -0.000 0.000 1.048 130 S CB 0.658 63.863 63.200 0.008 0.000 0.900 130 S HN 1.076 nan 8.310 nan 0.000 0.505 131 L N 6.708 127.907 121.223 -0.041 0.000 2.433 131 L HA 0.245 4.585 4.340 -0.000 0.000 0.275 131 L C 0.591 177.465 176.870 0.007 0.000 1.128 131 L CA 0.663 55.468 54.840 -0.059 0.000 0.875 131 L CB 0.535 42.473 42.059 -0.201 0.000 1.171 131 L HN 0.636 nan 8.230 nan 0.000 0.463 132 V N 4.590 124.562 119.914 0.096 0.000 2.806 132 V HA 0.469 4.589 4.120 -0.000 0.000 0.239 132 V C 0.690 176.919 176.094 0.224 0.000 1.113 132 V CA 0.736 63.136 62.300 0.167 0.000 1.137 132 V CB 0.000 31.914 31.823 0.151 0.000 0.865 132 V HN 0.869 nan 8.190 nan 0.000 0.482 133 A N 0.059 122.980 122.820 0.168 0.000 2.449 133 A HA 0.769 5.089 4.320 -0.000 0.000 0.302 133 A C -0.966 176.676 177.584 0.096 0.000 1.048 133 A CA -0.499 51.608 52.037 0.116 0.000 0.708 133 A CB 1.416 20.435 19.000 0.032 0.000 1.274 133 A HN 0.340 nan 8.150 nan 0.000 0.410 134 E N 0.554 120.804 120.200 0.084 0.000 2.238 134 E HA 0.661 5.011 4.350 -0.000 0.000 0.267 134 E C -0.769 175.834 176.600 0.005 0.000 0.887 134 E CA -0.779 55.652 56.400 0.051 0.000 0.769 134 E CB 2.464 32.220 29.700 0.093 0.000 1.187 134 E HN 0.743 nan 8.360 nan 0.000 0.416 135 T N -0.393 114.148 114.554 -0.022 0.000 2.909 135 T HA 0.648 4.997 4.350 -0.000 0.000 0.299 135 T C -1.134 173.532 174.700 -0.056 0.000 1.073 135 T CA -0.860 61.214 62.100 -0.044 0.000 0.999 135 T CB 1.195 70.015 68.868 -0.080 0.000 1.098 135 T HN 0.232 nan 8.240 nan 0.000 0.477 136 L N 1.951 123.137 121.223 -0.061 0.000 2.406 136 L HA 0.622 4.962 4.340 -0.000 0.000 0.270 136 L C -0.637 176.170 176.870 -0.104 0.000 0.982 136 L CA -0.041 54.756 54.840 -0.071 0.000 0.843 136 L CB 1.995 44.030 42.059 -0.041 0.000 1.225 136 L HN 0.989 nan 8.230 nan 0.000 0.412 137 T N 2.570 117.030 114.554 -0.156 0.000 2.772 137 T HA 0.435 4.785 4.350 -0.000 0.000 0.288 137 T C -0.240 174.362 174.700 -0.164 0.000 0.994 137 T CA -0.312 61.666 62.100 -0.204 0.000 0.951 137 T CB 0.916 69.534 68.868 -0.416 0.000 0.933 137 T HN 0.499 nan 8.240 nan 0.000 0.447 138 T N 5.073 119.577 114.554 -0.084 0.000 2.743 138 T HA 0.466 4.815 4.350 -0.000 0.000 0.292 138 T C 0.002 174.697 174.700 -0.008 0.000 0.972 138 T CA -0.514 61.560 62.100 -0.043 0.000 0.967 138 T CB 0.183 69.039 68.868 -0.019 0.000 0.926 138 T HN 0.350 nan 8.240 nan 0.000 0.459 139 L N 3.860 125.074 121.223 -0.015 0.000 2.282 139 L HA 0.583 4.923 4.340 -0.000 0.000 0.288 139 L C -0.331 176.562 176.870 0.039 0.000 1.033 139 L CA -1.028 53.830 54.840 0.029 0.000 0.807 139 L CB 1.371 43.450 42.059 0.033 0.000 1.209 139 L HN 0.304 nan 8.230 nan 0.000 0.423 140 V N 5.138 125.085 119.914 0.055 0.000 2.370 140 V HA 0.518 4.638 4.120 -0.000 0.000 0.283 140 V C -0.086 176.038 176.094 0.051 0.000 1.023 140 V CA -0.516 61.812 62.300 0.047 0.000 0.857 140 V CB 1.382 33.234 31.823 0.049 0.000 0.985 140 V HN 0.537 nan 8.190 nan 0.000 0.443 153 E N 0.594 120.792 120.200 -0.004 0.000 2.166 153 E HA 0.606 4.956 4.350 -0.000 0.000 0.275 153 E C 0.364 176.960 176.600 -0.007 0.000 0.941 153 E CA -0.688 55.708 56.400 -0.006 0.000 0.784 153 E CB 1.594 31.291 29.700 -0.006 0.000 1.115 153 E HN 0.712 nan 8.360 nan 0.000 0.399 154 R N 2.802 123.298 120.500 -0.007 0.000 2.390 154 R HA 0.345 4.685 4.340 -0.000 0.000 0.291 154 R C -2.252 174.041 176.300 -0.012 0.000 1.070 154 R CA -1.264 54.831 56.100 -0.009 0.000 1.014 154 R CB -1.120 29.176 30.300 -0.008 0.000 1.007 154 R HN 0.355 nan 8.270 nan 0.000 0.466 155 P HA 0.465 nan 4.420 nan 0.000 0.276 155 P C -0.513 176.775 177.300 -0.019 0.000 1.252 155 P CA -0.491 62.599 63.100 -0.017 0.000 0.802 155 P CB 0.963 32.652 31.700 -0.018 0.000 1.035 156 A N 1.097 123.903 122.820 -0.022 0.000 2.548 156 A HA 0.431 4.751 4.320 -0.000 0.000 0.247 156 A C 0.658 178.225 177.584 -0.030 0.000 1.067 156 A CA 0.040 52.062 52.037 -0.025 0.000 0.757 156 A CB -0.856 18.127 19.000 -0.029 0.000 0.996 156 A HN 0.689 nan 8.150 nan 0.000 0.504 157 A N 4.857 127.662 122.820 -0.024 0.000 2.401 157 A HA 0.603 4.923 4.320 -0.000 0.000 0.259 157 A C -1.910 175.653 177.584 -0.035 0.000 1.103 157 A CA -1.186 50.840 52.037 -0.019 0.000 0.789 157 A CB -0.469 18.532 19.000 0.001 0.000 1.035 157 A HN 0.725 nan 8.150 nan 0.000 0.491 158 P HA 0.297 nan 4.420 nan 0.000 0.272 158 P C -0.607 176.582 177.300 -0.184 0.000 1.223 158 P CA -0.252 62.754 63.100 -0.157 0.000 0.784 158 P CB 0.512 32.056 31.700 -0.259 0.000 0.923 159 E N 0.746 120.808 120.200 -0.230 0.000 2.200 159 E HA 0.298 4.648 4.350 -0.000 0.000 0.283 159 E C -0.849 175.537 176.600 -0.356 0.000 1.015 159 E CA -0.341 55.951 56.400 -0.180 0.000 0.819 159 E CB 0.350 29.979 29.700 -0.118 0.000 1.081 159 E HN 0.313 nan 8.360 nan 0.000 0.397 160 F N 4.004 123.780 119.950 -0.289 0.000 2.405 160 F HA 0.286 4.813 4.527 -0.000 0.000 0.355 160 F C -1.589 173.953 175.800 -0.430 0.000 1.121 160 F CA -2.116 55.583 58.000 -0.502 0.000 1.112 160 F CB 0.636 39.246 39.000 -0.650 0.000 1.126 160 F HN 0.296 nan 8.300 nan 0.000 0.481 161 P HA -0.062 nan 4.420 nan 0.000 0.267 161 P C -0.483 176.746 177.300 -0.118 0.000 1.200 161 P CA -0.096 62.901 63.100 -0.171 0.000 0.772 161 P CB 0.547 32.194 31.700 -0.089 0.000 0.855 162 D N 2.669 123.042 120.400 -0.046 0.000 2.619 162 D HA 0.099 4.739 4.640 -0.000 0.000 0.224 162 D C 0.195 176.492 176.300 -0.004 0.000 1.133 162 D CA -0.118 53.866 54.000 -0.028 0.000 1.017 162 D CB -0.303 40.478 40.800 -0.031 0.000 1.077 162 D HN 0.360 nan 8.370 nan 0.000 0.503 163 R N -0.193 120.344 120.500 0.061 0.000 2.844 163 R HA 0.424 4.764 4.340 -0.000 0.000 0.264 163 R C -0.497 175.915 176.300 0.188 0.000 1.077 163 R CA -0.901 55.232 56.100 0.054 0.000 0.953 163 R CB 1.011 31.387 30.300 0.127 0.000 1.272 163 R HN -0.013 nan 8.270 nan 0.000 0.447 164 H N 0.572 119.791 119.070 0.249 0.000 2.505 164 H HA 0.315 4.871 4.556 -0.000 0.000 0.355 164 H C -1.954 173.423 175.328 0.082 0.000 1.179 164 H CA -1.835 54.334 56.048 0.201 0.000 1.343 164 H CB 0.740 30.546 29.762 0.072 0.000 1.501 164 H HN 0.376 nan 8.280 nan 0.000 0.569 165 P HA -0.073 nan 4.420 nan 0.000 0.266 165 P C 0.409 177.451 177.300 -0.430 0.000 1.195 165 P CA 0.026 62.563 63.100 -0.939 0.000 0.768 165 P CB 1.070 32.208 31.700 -0.937 0.000 0.838 166 D N 0.700 120.858 120.400 -0.403 0.000 2.178 166 D HA -0.006 4.634 4.640 -0.000 0.000 0.201 166 D C 0.734 176.932 176.300 -0.169 0.000 0.980 166 D CA 1.432 55.332 54.000 -0.167 0.000 0.842 166 D CB 0.261 41.013 40.800 -0.079 0.000 0.948 166 D HN 0.482 nan 8.370 nan 0.000 0.472 167 A N -0.046 122.628 122.820 -0.244 0.000 2.574 167 A HA 0.607 4.927 4.320 -0.000 0.000 0.297 167 A C -0.875 176.582 177.584 -0.211 0.000 1.062 167 A CA -0.739 51.187 52.037 -0.184 0.000 0.686 167 A CB 2.043 20.957 19.000 -0.143 0.000 1.285 167 A HN 0.010 nan 8.150 nan 0.000 0.403 168 R N 2.533 122.942 120.500 -0.152 0.000 2.451 168 R HA 0.604 4.944 4.340 -0.000 0.000 0.307 168 R C -1.657 174.588 176.300 -0.092 0.000 0.965 168 R CA -0.506 55.519 56.100 -0.126 0.000 0.865 168 R CB 0.738 30.971 30.300 -0.113 0.000 1.174 168 R HN 0.608 nan 8.270 nan 0.000 0.455 169 I N 4.240 124.760 120.570 -0.084 0.000 2.382 169 I HA 0.271 4.441 4.170 -0.000 0.000 0.285 169 I C -0.702 175.383 176.117 -0.055 0.000 1.007 169 I CA -0.761 60.496 61.300 -0.071 0.000 1.142 169 I CB 1.661 39.609 38.000 -0.086 0.000 1.289 169 I HN 0.565 nan 8.210 nan 0.000 0.453 170 D N 7.742 128.117 120.400 -0.043 0.000 2.225 170 D HA 0.542 5.182 4.640 -0.000 0.000 0.248 170 D C -0.235 176.049 176.300 -0.028 0.000 1.096 170 D CA -0.015 53.967 54.000 -0.030 0.000 0.863 170 D CB 2.123 42.909 40.800 -0.023 0.000 1.156 170 D HN 0.349 nan 8.370 nan 0.000 0.450 171 M N 3.437 123.022 119.600 -0.025 0.000 2.204 171 M HA 0.283 4.763 4.480 -0.000 0.000 0.293 171 M C -2.547 173.744 176.300 -0.015 0.000 0.994 171 M CA -1.766 53.519 55.300 -0.024 0.000 0.925 171 M CB 3.233 35.811 32.600 -0.037 0.000 1.577 171 M HN 0.036 nan 8.290 nan 0.000 0.439 172 P HA 0.283 nan 4.420 nan 0.000 0.276 172 P C -0.871 176.427 177.300 -0.004 0.000 1.244 172 P CA -0.240 62.859 63.100 -0.001 0.000 0.801 172 P CB 0.862 32.563 31.700 0.002 0.000 1.006 173 T N -1.106 113.451 114.554 0.004 0.000 2.924 173 T HA 0.629 4.979 4.350 -0.000 0.000 0.291 173 T C 0.102 174.811 174.700 0.016 0.000 1.045 173 T CA -0.994 61.108 62.100 0.004 0.000 1.015 173 T CB 1.454 70.324 68.868 0.002 0.000 1.103 173 T HN 0.255 nan 8.240 nan 0.000 0.496 174 R N 0.556 121.067 120.500 0.017 0.000 2.549 174 R HA 0.390 4.730 4.340 -0.000 0.000 0.267 174 R C 1.185 177.508 176.300 0.037 0.000 1.045 174 R CA -0.676 55.439 56.100 0.025 0.000 1.115 174 R CB 0.682 30.996 30.300 0.023 0.000 1.121 174 R HN 0.782 nan 8.270 nan 0.000 0.543 175 E N 0.794 121.019 120.200 0.041 0.000 2.358 175 E HA -0.139 4.211 4.350 -0.000 0.000 0.195 175 E C 0.423 177.058 176.600 0.059 0.000 1.010 175 E CA 0.859 57.290 56.400 0.052 0.000 0.856 175 E CB 0.200 29.926 29.700 0.044 0.000 0.795 175 E HN 0.557 nan 8.360 nan 0.000 0.504 176 D N 0.025 120.455 120.400 0.051 0.000 2.342 176 D HA -0.087 4.553 4.640 -0.000 0.000 0.221 176 D C 1.578 177.916 176.300 0.062 0.000 1.101 176 D CA 0.066 54.100 54.000 0.056 0.000 0.837 176 D CB 0.264 41.091 40.800 0.045 0.000 0.938 176 D HN -0.019 nan 8.370 nan 0.000 0.508 177 Q N 0.913 120.748 119.800 0.058 0.000 2.135 177 Q HA -0.065 4.275 4.340 -0.000 0.000 0.204 177 Q C 2.084 178.137 176.000 0.088 0.000 0.981 177 Q CA 2.197 58.031 55.803 0.052 0.000 0.856 177 Q CB -0.417 28.336 28.738 0.026 0.000 0.902 177 Q HN 0.358 nan 8.270 nan 0.000 0.425 178 A N -0.212 122.683 122.820 0.125 0.000 1.969 178 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 178 A C 1.977 179.690 177.584 0.215 0.000 1.169 178 A CA 1.085 53.258 52.037 0.227 0.000 0.635 178 A CB -0.615 18.528 19.000 0.238 0.000 0.810 178 A HN 0.446 nan 8.150 nan 0.000 0.445 179 L N -0.761 120.545 121.223 0.138 0.000 2.131 179 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 179 L C 2.301 179.213 176.870 0.070 0.000 1.092 179 L CA 1.090 55.992 54.840 0.104 0.000 0.759 179 L CB -0.488 41.617 42.059 0.077 0.000 0.903 179 L HN 0.397 nan 8.230 nan 0.000 0.435 180 I N -1.926 118.680 120.570 0.060 0.000 2.339 180 I HA -0.255 3.915 4.170 -0.000 0.000 0.245 180 I C 2.463 178.572 176.117 -0.013 0.000 1.096 180 I CA 0.853 62.167 61.300 0.024 0.000 1.408 180 I CB -0.290 37.724 38.000 0.023 0.000 1.092 180 I HN 0.077 nan 8.210 nan 0.000 0.423 181 Y N 2.882 123.104 120.300 -0.130 0.000 2.224 181 Y HA -0.251 4.299 4.550 -0.000 0.000 0.289 181 Y C 2.717 178.423 175.900 -0.323 0.000 1.146 181 Y CA 1.578 59.515 58.100 -0.271 0.000 1.182 181 Y CB -0.191 38.024 38.460 -0.409 0.000 0.983 181 Y HN 0.095 nan 8.280 nan 0.000 0.524 182 R N 0.192 120.578 120.500 -0.190 0.000 2.237 182 R HA -0.082 4.258 4.340 -0.000 0.000 0.219 182 R C 1.245 177.476 176.300 -0.115 0.000 1.080 182 R CA 1.493 57.532 56.100 -0.102 0.000 0.995 182 R CB -0.899 29.520 30.300 0.198 0.000 0.875 182 R HN 0.418 nan 8.270 nan 0.000 0.462 183 L N 1.174 122.325 121.223 -0.120 0.000 2.627 183 L HA 0.114 4.454 4.340 -0.000 0.000 0.233 183 L C 0.937 177.740 176.870 -0.111 0.000 1.144 183 L CA 0.167 54.959 54.840 -0.080 0.000 0.892 183 L CB 0.145 42.183 42.059 -0.035 0.000 1.039 183 L HN 0.153 nan 8.230 nan 0.000 0.442 184 S N -0.124 115.428 115.700 -0.247 0.000 2.605 184 S HA 0.276 4.746 4.470 -0.000 0.000 0.217 184 S C 1.444 175.945 174.600 -0.165 0.000 0.958 184 S CA 0.683 58.759 58.200 -0.206 0.000 0.919 184 S CB 0.562 63.568 63.200 -0.323 0.000 0.780 184 S HN 0.692 nan 8.310 nan 0.000 0.507 185 G N 1.524 110.247 108.800 -0.129 0.000 2.617 185 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.197 185 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.197 185 G C -0.248 174.631 174.900 -0.035 0.000 1.017 185 G CA -0.341 44.726 45.100 -0.055 0.000 0.713 185 G HN 0.430 nan 8.290 nan 0.000 0.481 186 D N 1.243 121.625 120.400 -0.030 0.000 2.422 186 D HA 0.454 5.094 4.640 -0.000 0.000 0.227 186 D C 1.508 177.921 176.300 0.187 0.000 1.190 186 D CA -0.491 53.558 54.000 0.081 0.000 0.905 186 D CB 0.430 41.347 40.800 0.195 0.000 1.034 186 D HN 0.155 nan 8.370 nan 0.000 0.507 187 R N 2.281 122.828 120.500 0.078 0.000 2.317 187 R HA 0.037 4.377 4.340 -0.000 0.000 0.208 187 R C 0.386 176.691 176.300 0.008 0.000 0.914 187 R CA -0.318 55.817 56.100 0.059 0.000 1.060 187 R CB -0.832 29.473 30.300 0.008 0.000 1.015 187 R HN 0.342 nan 8.270 nan 0.000 0.498 188 N N 3.670 122.366 118.700 -0.008 0.000 2.142 188 N HA -0.097 4.643 4.740 -0.000 0.000 0.282 188 N C -1.500 173.859 175.510 -0.250 0.000 1.342 188 N CA -0.609 52.350 53.050 -0.152 0.000 0.831 188 N CB 0.845 39.263 38.487 -0.115 0.000 1.083 188 N HN 0.034 nan 8.380 nan 0.000 0.492 189 P HA -0.123 nan 4.420 nan 0.000 0.234 189 P C 1.552 178.636 177.300 -0.360 0.000 1.167 189 P CA 0.120 63.001 63.100 -0.365 0.000 0.763 189 P CB 0.264 31.726 31.700 -0.397 0.000 0.835 190 L N 0.469 121.373 121.223 -0.531 0.000 2.197 190 L HA -0.172 4.168 4.340 -0.000 0.000 0.215 190 L C 1.884 178.437 176.870 -0.528 0.000 1.095 190 L CA 2.044 56.659 54.840 -0.376 0.000 0.764 190 L CB -1.303 40.412 42.059 -0.575 0.000 0.897 190 L HN 0.140 nan 8.230 nan 0.000 0.436 191 H N -2.570 116.385 119.070 -0.191 0.000 2.622 191 H HA 0.310 4.866 4.556 -0.000 0.000 0.269 191 H C 1.826 177.128 175.328 -0.043 0.000 0.977 191 H CA 0.877 56.801 56.048 -0.206 0.000 1.179 191 H CB 0.268 29.712 29.762 -0.531 0.000 1.458 191 H HN 0.539 nan 8.280 nan 0.000 0.531 192 S N -0.799 114.937 115.700 0.058 0.000 2.651 192 S HA 0.030 4.500 4.470 -0.000 0.000 0.259 192 S C 0.101 174.755 174.600 0.090 0.000 1.073 192 S CA -0.347 57.908 58.200 0.090 0.000 1.090 192 S CB 0.839 64.094 63.200 0.091 0.000 1.042 192 S HN 0.090 nan 8.310 nan 0.000 0.581 193 D N 2.263 122.724 120.400 0.102 0.000 2.440 193 D HA 0.529 5.169 4.640 -0.000 0.000 0.239 193 D C -2.227 174.204 176.300 0.218 0.000 1.084 193 D CA -2.295 51.805 54.000 0.167 0.000 0.843 193 D CB 2.103 43.026 40.800 0.205 0.000 1.097 193 D HN -0.105 nan 8.370 nan 0.000 0.531 194 P HA -0.054 nan 4.420 nan 0.000 0.218 194 P C 1.150 178.571 177.300 0.200 0.000 1.148 194 P CA 0.669 63.873 63.100 0.173 0.000 0.822 194 P CB 0.121 31.905 31.700 0.140 0.000 0.784 195 W N -0.491 120.866 121.300 0.094 0.000 2.354 195 W HA -0.169 4.491 4.660 -0.000 0.000 0.315 195 W C 2.141 178.723 176.519 0.106 0.000 1.206 195 W CA 1.082 58.477 57.345 0.083 0.000 1.290 195 W CB -1.122 28.384 29.460 0.077 0.000 1.152 195 W HN -0.164 nan 8.180 nan 0.000 0.489 196 F N 1.202 121.314 119.950 0.270 0.000 2.120 196 F HA -0.240 4.287 4.527 -0.000 0.000 0.300 196 F C 2.292 178.027 175.800 -0.108 0.000 1.095 196 F CA 2.948 60.962 58.000 0.024 0.000 1.249 196 F CB -0.835 38.264 39.000 0.165 0.000 0.995 196 F HN -0.039 nan 8.300 nan 0.000 0.480 197 A N -0.747 122.186 122.820 0.189 0.000 1.929 197 A HA -0.142 4.178 4.320 -0.000 0.000 0.216 197 A C 2.184 179.805 177.584 0.061 0.000 1.176 197 A CA 2.121 54.272 52.037 0.189 0.000 0.628 197 A CB -1.380 17.745 19.000 0.208 0.000 0.816 197 A HN 0.507 nan 8.150 nan 0.000 0.444 198 T N -3.974 110.546 114.554 -0.057 0.000 2.976 198 T HA -0.011 4.339 4.350 -0.000 0.000 0.257 198 T C 1.629 176.152 174.700 -0.295 0.000 1.051 198 T CA 1.065 63.091 62.100 -0.124 0.000 1.141 198 T CB -0.066 68.756 68.868 -0.076 0.000 0.881 198 T HN 0.316 nan 8.240 nan 0.000 0.461 199 Q N 0.157 119.632 119.800 -0.543 0.000 2.384 199 Q HA 0.439 4.779 4.340 -0.000 0.000 0.207 199 Q C 1.905 177.505 176.000 -0.668 0.000 0.904 199 Q CA 0.360 55.763 55.803 -0.667 0.000 0.933 199 Q CB 0.510 28.602 28.738 -1.077 0.000 1.077 199 Q HN 0.503 nan 8.270 nan 0.000 0.522 200 L N -1.466 119.314 121.223 -0.738 0.000 2.694 200 L HA 0.333 4.673 4.340 -0.000 0.000 0.228 200 L C 1.623 178.179 176.870 -0.523 0.000 1.048 200 L CA 0.648 55.083 54.840 -0.675 0.000 0.887 200 L CB 0.110 41.587 42.059 -0.970 0.000 1.265 200 L HN -0.047 nan 8.230 nan 0.000 0.492 201 A N -0.348 122.193 122.820 -0.464 0.000 2.267 201 A HA 0.420 4.740 4.320 -0.000 0.000 0.213 201 A C 1.572 178.976 177.584 -0.300 0.000 1.192 201 A CA 0.668 52.569 52.037 -0.228 0.000 0.851 201 A CB -0.043 19.014 19.000 0.096 0.000 0.881 201 A HN 0.457 nan 8.150 nan 0.000 0.494 202 G N -1.517 107.097 108.800 -0.311 0.000 2.147 202 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.244 202 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.244 202 G C -0.110 174.500 174.900 -0.482 0.000 1.005 202 G CA 0.375 45.245 45.100 -0.383 0.000 0.713 202 G HN 0.300 nan 8.290 nan 0.000 0.515 203 F N -0.072 119.862 119.950 -0.026 0.000 2.440 203 F HA 0.560 5.087 4.527 -0.000 0.000 0.328 203 F C -0.411 175.409 175.800 0.033 0.000 1.070 203 F CA -1.914 56.123 58.000 0.063 0.000 1.011 203 F CB 1.359 40.438 39.000 0.132 0.000 1.226 203 F HN -0.150 nan 8.300 nan 0.000 0.491 204 P HA -0.030 nan 4.420 nan 0.000 0.233 204 P C -0.886 176.445 177.300 0.051 0.000 1.167 204 P CA 0.988 64.125 63.100 0.061 0.000 0.770 204 P CB 0.272 31.942 31.700 -0.050 0.000 0.837 205 K N -2.959 117.539 120.400 0.163 0.000 2.772 205 K HA 0.415 4.735 4.320 -0.000 0.000 0.292 205 K C -3.550 173.196 176.600 0.243 0.000 1.049 205 K CA -2.006 54.365 56.287 0.139 0.000 0.846 205 K CB -0.235 32.284 32.500 0.032 0.000 1.514 205 K HN -0.396 nan 8.250 nan 0.000 0.373 206 P HA 0.047 nan 4.420 nan 0.000 0.266 206 P C -0.495 176.878 177.300 0.121 0.000 1.193 206 P CA -0.104 63.064 63.100 0.113 0.000 0.770 206 P CB 0.230 31.991 31.700 0.102 0.000 0.836 207 I N -0.581 119.927 120.570 -0.104 0.000 2.648 207 I HA 0.513 4.683 4.170 -0.000 0.000 0.304 207 I C -0.404 175.686 176.117 -0.045 0.000 1.009 207 I CA -1.527 59.619 61.300 -0.256 0.000 1.114 207 I CB 1.311 38.879 38.000 -0.719 0.000 1.293 207 I HN 0.029 nan 8.210 nan 0.000 0.449 208 L N 4.012 125.159 121.223 -0.125 0.000 2.439 208 L HA 0.262 4.602 4.340 -0.000 0.000 0.269 208 L C -0.070 176.673 176.870 -0.212 0.000 1.179 208 L CA 0.439 55.226 54.840 -0.088 0.000 0.828 208 L CB -0.133 41.864 42.059 -0.104 0.000 1.106 208 L HN 0.534 nan 8.230 nan 0.000 0.467 209 H N 3.224 121.957 119.070 -0.563 0.000 3.034 209 H HA 0.119 4.675 4.556 -0.000 0.000 0.324 209 H C 1.296 176.331 175.328 -0.488 0.000 1.015 209 H CA 1.014 56.585 56.048 -0.794 0.000 1.429 209 H CB 0.573 29.891 29.762 -0.740 0.000 1.429 209 H HN 0.817 nan 8.280 nan 0.000 0.585 210 G N 3.134 111.730 108.800 -0.341 0.000 2.469 210 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.219 210 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.219 210 G C 1.495 176.263 174.900 -0.220 0.000 1.150 210 G CA 0.598 45.439 45.100 -0.430 0.000 0.763 210 G HN 0.593 nan 8.290 nan 0.000 0.561 211 L N -0.172 120.915 121.223 -0.227 0.000 2.275 211 L HA -0.044 4.296 4.340 -0.000 0.000 0.215 211 L C 2.945 179.717 176.870 -0.163 0.000 1.119 211 L CA 0.396 55.235 54.840 -0.002 0.000 0.790 211 L CB -0.397 41.732 42.059 0.116 0.000 0.919 211 L HN 0.417 nan 8.230 nan 0.000 0.443 212 C N -0.091 118.786 119.300 -0.705 0.000 2.462 212 C HA -0.176 4.284 4.460 -0.000 0.000 0.278 212 C C 2.962 177.776 174.990 -0.292 0.000 1.253 212 C CA 1.712 60.178 59.018 -0.920 0.000 1.713 212 C CB -0.612 26.472 27.740 -1.093 0.000 2.049 212 C HN 0.523 nan 8.230 nan 0.000 0.477 213 T N -0.465 114.008 114.554 -0.135 0.000 2.653 213 T HA -0.263 4.087 4.350 -0.000 0.000 0.268 213 T C 1.483 176.266 174.700 0.138 0.000 1.035 213 T CA 2.279 64.392 62.100 0.021 0.000 1.154 213 T CB -0.724 68.202 68.868 0.096 0.000 0.862 213 T HN 0.748 nan 8.240 nan 0.000 0.441 214 Y N 1.761 122.135 120.300 0.122 0.000 2.207 214 Y HA -0.100 4.450 4.550 -0.000 0.000 0.287 214 Y C 2.468 178.405 175.900 0.061 0.000 1.156 214 Y CA 1.331 59.524 58.100 0.156 0.000 1.182 214 Y CB -0.737 37.892 38.460 0.281 0.000 0.979 214 Y HN 0.198 nan 8.280 nan 0.000 0.521 215 G N -1.034 107.839 108.800 0.122 0.000 2.421 215 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 215 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 215 G C 1.631 176.468 174.900 -0.106 0.000 1.143 215 G CA 1.064 46.170 45.100 0.010 0.000 0.784 215 G HN 0.363 nan 8.290 nan 0.000 0.541 216 V N 1.585 121.438 119.914 -0.101 0.000 2.307 216 V HA -0.109 4.011 4.120 -0.000 0.000 0.245 216 V C 3.319 179.330 176.094 -0.139 0.000 1.045 216 V CA 1.945 64.179 62.300 -0.110 0.000 1.024 216 V CB -0.915 30.861 31.823 -0.079 0.000 0.651 216 V HN 0.438 nan 8.190 nan 0.000 0.449 217 A N 0.717 123.452 122.820 -0.142 0.000 1.940 217 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 217 A C 2.410 179.774 177.584 -0.367 0.000 1.176 217 A CA 2.031 53.925 52.037 -0.237 0.000 0.631 217 A CB -1.272 17.614 19.000 -0.190 0.000 0.814 217 A HN 0.550 nan 8.150 nan 0.000 0.446 218 G N -0.832 107.753 108.800 -0.358 0.000 2.432 218 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.219 218 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.219 218 G C 1.754 176.485 174.900 -0.283 0.000 1.135 218 G CA 0.834 45.718 45.100 -0.360 0.000 0.767 218 G HN 0.554 nan 8.290 nan 0.000 0.550 219 R N 0.345 120.701 120.500 -0.240 0.000 2.075 219 R HA 0.028 4.368 4.340 -0.000 0.000 0.232 219 R C 3.053 179.246 176.300 -0.180 0.000 1.126 219 R CA 1.079 57.048 56.100 -0.218 0.000 0.963 219 R CB -0.398 29.797 30.300 -0.175 0.000 0.858 219 R HN 0.351 nan 8.270 nan 0.000 0.435 220 A N 1.396 124.101 122.820 -0.192 0.000 1.908 220 A HA -0.145 4.175 4.320 -0.000 0.000 0.218 220 A C 2.211 179.667 177.584 -0.214 0.000 1.181 220 A CA 1.223 53.153 52.037 -0.178 0.000 0.627 220 A CB -0.542 18.347 19.000 -0.185 0.000 0.818 220 A HN 0.169 nan 8.150 nan 0.000 0.445 221 L N -0.684 120.364 121.223 -0.293 0.000 2.027 221 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 221 L C 2.510 179.239 176.870 -0.234 0.000 1.074 221 L CA 1.067 55.719 54.840 -0.313 0.000 0.745 221 L CB -0.703 41.116 42.059 -0.400 0.000 0.898 221 L HN 0.230 nan 8.230 nan 0.000 0.433 222 V N 0.258 120.060 119.914 -0.187 0.000 2.332 222 V HA -0.311 3.809 4.120 -0.000 0.000 0.248 222 V C 2.767 178.822 176.094 -0.065 0.000 1.055 222 V CA 1.881 64.118 62.300 -0.107 0.000 1.038 222 V CB -0.926 30.844 31.823 -0.089 0.000 0.651 222 V HN 0.485 nan 8.190 nan 0.000 0.450 223 A N -0.042 122.737 122.820 -0.069 0.000 1.855 223 A HA -0.231 4.089 4.320 -0.000 0.000 0.215 223 A C 2.229 179.767 177.584 -0.077 0.000 1.191 223 A CA 2.069 54.082 52.037 -0.041 0.000 0.613 223 A CB -0.472 18.505 19.000 -0.038 0.000 0.829 223 A HN 0.542 nan 8.150 nan 0.000 0.442 224 E N -0.106 120.019 120.200 -0.125 0.000 2.051 224 E HA 0.000 4.350 4.350 -0.000 0.000 0.189 224 E C 1.733 178.223 176.600 -0.183 0.000 0.979 224 E CA 1.277 57.592 56.400 -0.141 0.000 0.803 224 E CB -0.242 29.360 29.700 -0.163 0.000 0.761 224 E HN 0.537 nan 8.360 nan 0.000 0.451 225 L N -1.423 119.632 121.223 -0.279 0.000 2.515 225 L HA 0.335 4.675 4.340 -0.000 0.000 0.223 225 L C 2.052 178.741 176.870 -0.302 0.000 1.079 225 L CA 0.593 55.145 54.840 -0.479 0.000 0.857 225 L CB 0.217 41.733 42.059 -0.904 0.000 1.050 225 L HN 0.209 nan 8.230 nan 0.000 0.476 226 G N -0.890 107.813 108.800 -0.162 0.000 2.939 226 G HA2 0.208 4.168 3.960 -0.000 0.000 0.210 226 G HA3 0.208 4.168 3.960 -0.000 0.000 0.210 226 G C 1.238 176.139 174.900 0.002 0.000 1.160 226 G CA 0.444 45.519 45.100 -0.042 0.000 0.770 226 G HN 0.400 nan 8.290 nan 0.000 0.543 227 G N -0.234 108.555 108.800 -0.018 0.000 2.305 227 G HA2 0.163 4.123 3.960 -0.000 0.000 0.287 227 G HA3 0.163 4.123 3.960 -0.000 0.000 0.287 227 G C 1.364 176.275 174.900 0.019 0.000 1.036 227 G CA 1.037 46.138 45.100 0.002 0.000 0.887 227 G HN 1.776 nan 8.290 nan 0.000 0.505 228 G N -3.002 105.820 108.800 0.037 0.000 2.245 228 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.264 228 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.264 228 G C 0.547 175.526 174.900 0.131 0.000 0.985 228 G CA 0.666 45.820 45.100 0.089 0.000 0.625 228 G HN 1.737 nan 8.290 nan 0.000 0.536 229 V N 1.560 121.527 119.914 0.089 0.000 2.389 229 V HA 0.582 4.702 4.120 -0.000 0.000 0.264 229 V C 1.673 177.841 176.094 0.123 0.000 1.049 229 V CA 0.505 62.864 62.300 0.097 0.000 0.932 229 V CB 0.594 32.452 31.823 0.059 0.000 1.011 229 V HN 0.751 nan 8.190 nan 0.000 0.475 230 A N 5.015 127.952 122.820 0.195 0.000 1.908 230 A HA -0.106 4.214 4.320 -0.000 0.000 0.218 230 A C 2.304 179.933 177.584 0.077 0.000 1.181 230 A CA 1.942 54.062 52.037 0.138 0.000 0.627 230 A CB -0.406 18.710 19.000 0.194 0.000 0.818 230 A HN 1.071 nan 8.150 nan 0.000 0.445 231 A N -0.072 122.799 122.820 0.085 0.000 2.070 231 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 231 A C 1.688 179.306 177.584 0.056 0.000 1.159 231 A CA 1.563 53.639 52.037 0.065 0.000 0.656 231 A CB -0.583 18.457 19.000 0.066 0.000 0.800 231 A HN 0.526 nan 8.150 nan 0.000 0.453 232 N N 0.087 118.825 118.700 0.065 0.000 2.512 232 N HA -0.014 4.726 4.740 -0.000 0.000 0.183 232 N C 0.034 175.603 175.510 0.099 0.000 1.073 232 N CA 0.523 53.622 53.050 0.081 0.000 0.911 232 N CB -0.093 38.451 38.487 0.094 0.000 0.964 232 N HN 0.305 nan 8.380 nan 0.000 0.447 233 I N 1.283 121.888 120.570 0.058 0.000 2.322 233 I HA 0.063 4.233 4.170 -0.000 0.000 0.292 233 I C 1.279 177.414 176.117 0.032 0.000 1.060 233 I CA 0.194 61.524 61.300 0.049 0.000 1.309 233 I CB 0.490 38.478 38.000 -0.021 0.000 1.415 233 I HN -0.069 nan 8.210 nan 0.000 0.492 234 T N 2.821 117.400 114.554 0.042 0.000 2.939 234 T HA 0.040 4.390 4.350 -0.000 0.000 0.254 234 T C 0.792 175.475 174.700 -0.028 0.000 1.041 234 T CA 0.371 62.465 62.100 -0.010 0.000 1.142 234 T CB 0.126 68.982 68.868 -0.020 0.000 0.874 234 T HN 0.672 nan 8.240 nan 0.000 0.452 235 S N 0.334 116.040 115.700 0.010 0.000 2.541 235 S HA 0.739 5.209 4.470 -0.000 0.000 0.271 235 S C -1.442 173.192 174.600 0.058 0.000 1.133 235 S CA -1.101 57.111 58.200 0.019 0.000 0.876 235 S CB 1.637 64.843 63.200 0.009 0.000 1.105 235 S HN 0.284 nan 8.310 nan 0.000 0.470 236 I N 1.300 121.921 120.570 0.085 0.000 2.607 236 I HA 0.748 4.918 4.170 -0.000 0.000 0.290 236 I C -0.419 175.839 176.117 0.235 0.000 1.129 236 I CA -0.885 60.495 61.300 0.134 0.000 1.042 236 I CB 2.020 40.008 38.000 -0.019 0.000 1.242 236 I HN 0.994 nan 8.210 nan 0.000 0.421 237 A N 4.521 127.487 122.820 0.244 0.000 2.475 237 A HA 1.034 5.354 4.320 -0.000 0.000 0.301 237 A C -1.125 176.531 177.584 0.119 0.000 1.059 237 A CA -0.431 51.723 52.037 0.195 0.000 0.710 237 A CB 2.094 21.132 19.000 0.064 0.000 1.288 237 A HN 1.024 nan 8.150 nan 0.000 0.408 238 A N 0.783 123.626 122.820 0.039 0.000 2.601 238 A HA 0.811 5.131 4.320 -0.000 0.000 0.291 238 A C -0.855 176.529 177.584 -0.334 0.000 1.075 238 A CA -0.560 51.380 52.037 -0.163 0.000 0.671 238 A CB 1.064 20.026 19.000 -0.064 0.000 1.277 238 A HN 1.178 nan 8.150 nan 0.000 0.417 239 R N 0.383 120.680 120.500 -0.339 0.000 2.562 239 R HA 0.676 5.016 4.340 -0.000 0.000 0.298 239 R C -1.806 174.292 176.300 -0.336 0.000 0.961 239 R CA -0.525 55.388 56.100 -0.312 0.000 0.881 239 R CB 0.675 30.895 30.300 -0.132 0.000 1.159 239 R HN 0.513 nan 8.270 nan 0.000 0.450 240 F N 3.169 123.133 119.950 0.023 0.000 2.413 240 F HA 0.178 4.704 4.527 -0.000 0.000 0.359 240 F C 1.489 177.300 175.800 0.018 0.000 1.122 240 F CA -0.211 57.804 58.000 0.026 0.000 1.160 240 F CB 1.745 40.757 39.000 0.020 0.000 1.146 240 F HN 0.665 nan 8.300 nan 0.000 0.514 241 T N -1.018 113.628 114.554 0.152 0.000 3.034 241 T HA 0.306 4.656 4.350 -0.000 0.000 0.248 241 T C 0.464 175.218 174.700 0.090 0.000 1.040 241 T CA 0.138 62.293 62.100 0.091 0.000 1.107 241 T CB 0.279 69.170 68.868 0.040 0.000 0.932 241 T HN 0.382 nan 8.240 nan 0.000 0.474 242 K N 1.214 121.669 120.400 0.091 0.000 2.551 242 K HA 0.496 4.816 4.320 -0.000 0.000 0.269 242 K C -3.147 173.462 176.600 0.016 0.000 0.949 242 K CA -2.149 54.177 56.287 0.065 0.000 0.849 242 K CB 2.445 34.979 32.500 0.056 0.000 1.411 242 K HN -0.024 nan 8.250 nan 0.000 0.432 243 P HA 0.203 nan 4.420 nan 0.000 0.274 243 P C -0.841 176.243 177.300 -0.361 0.000 1.237 243 P CA -0.464 62.484 63.100 -0.254 0.000 0.793 243 P CB 0.870 32.334 31.700 -0.394 0.000 0.977 244 V N 1.949 121.601 119.914 -0.436 0.000 2.680 244 V HA 0.406 4.526 4.120 -0.000 0.000 0.309 244 V C -0.273 175.494 176.094 -0.545 0.000 1.052 244 V CA -0.444 61.643 62.300 -0.355 0.000 0.908 244 V CB 1.294 33.033 31.823 -0.141 0.000 1.001 244 V HN 0.332 nan 8.190 nan 0.000 0.431 245 F N 4.032 123.975 119.950 -0.013 0.000 2.436 245 F HA 0.576 5.103 4.527 -0.000 0.000 0.340 245 F C -2.120 173.678 175.800 -0.003 0.000 1.113 245 F CA -2.807 55.186 58.000 -0.013 0.000 1.022 245 F CB 1.318 40.319 39.000 0.003 0.000 1.128 245 F HN 0.274 nan 8.300 nan 0.000 0.466 246 P HA 0.211 nan 4.420 nan 0.000 0.266 246 P C 0.763 178.126 177.300 0.106 0.000 1.195 246 P CA 0.780 63.941 63.100 0.101 0.000 0.768 246 P CB 0.762 32.518 31.700 0.093 0.000 0.838 247 G N 1.297 110.139 108.800 0.070 0.000 2.279 247 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.223 247 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.223 247 G C 0.036 174.972 174.900 0.059 0.000 1.015 247 G CA -0.340 44.796 45.100 0.059 0.000 0.621 247 G HN 0.558 nan 8.290 nan 0.000 0.506 248 E N 1.185 121.433 120.200 0.080 0.000 2.366 248 E HA 0.460 4.810 4.350 -0.000 0.000 0.266 248 E C -0.212 176.414 176.600 0.042 0.000 1.051 248 E CA 0.189 56.633 56.400 0.073 0.000 0.884 248 E CB 0.722 30.487 29.700 0.107 0.000 1.006 248 E HN 0.124 nan 8.360 nan 0.000 0.417 249 T N 2.887 117.462 114.554 0.034 0.000 2.806 249 T HA 0.311 4.661 4.350 -0.000 0.000 0.290 249 T C -0.096 174.615 174.700 0.018 0.000 0.966 249 T CA -0.449 61.662 62.100 0.019 0.000 1.060 249 T CB 0.254 69.130 68.868 0.013 0.000 0.927 249 T HN 0.195 nan 8.240 nan 0.000 0.485 250 L N 2.808 124.036 121.223 0.008 0.000 2.282 250 L HA 0.515 4.855 4.340 -0.000 0.000 0.288 250 L C 0.445 177.316 176.870 0.001 0.000 1.033 250 L CA -0.569 54.277 54.840 0.009 0.000 0.807 250 L CB 1.627 43.688 42.059 0.002 0.000 1.209 250 L HN 0.519 nan 8.230 nan 0.000 0.423 251 S N 1.538 117.244 115.700 0.011 0.000 2.474 251 S HA 0.443 4.913 4.470 -0.000 0.000 0.321 251 S C -0.348 174.261 174.600 0.015 0.000 1.080 251 S CA -0.436 57.764 58.200 0.001 0.000 1.106 251 S CB 0.861 64.061 63.200 0.000 0.000 0.984 251 S HN 0.556 nan 8.310 nan 0.000 0.464 252 T N 4.791 119.340 114.554 -0.008 0.000 2.743 252 T HA 0.409 4.759 4.350 -0.000 0.000 0.292 252 T C -0.080 174.607 174.700 -0.022 0.000 0.972 252 T CA -0.531 61.575 62.100 0.011 0.000 0.967 252 T CB 0.636 69.468 68.868 -0.060 0.000 0.926 252 T HN 0.616 nan 8.240 nan 0.000 0.459 253 V N 3.113 123.041 119.914 0.023 0.000 2.394 253 V HA 0.704 4.824 4.120 -0.000 0.000 0.282 253 V C -0.338 175.667 176.094 -0.150 0.000 1.031 253 V CA -0.846 61.363 62.300 -0.150 0.000 0.881 253 V CB 0.505 32.219 31.823 -0.182 0.000 0.982 253 V HN 0.767 nan 8.190 nan 0.000 0.451 254 I N 4.535 124.911 120.570 -0.324 0.000 2.569 254 I HA 0.531 4.701 4.170 -0.000 0.000 0.296 254 I C -0.833 175.142 176.117 -0.237 0.000 1.028 254 I CA -0.432 60.811 61.300 -0.096 0.000 1.082 254 I CB 2.401 40.358 38.000 -0.071 0.000 1.264 254 I HN 0.562 nan 8.210 nan 0.000 0.429 255 W N 4.593 125.965 121.300 0.120 0.000 2.554 255 W HA 0.452 5.112 4.660 -0.000 0.000 0.324 255 W C -0.367 176.188 176.519 0.061 0.000 1.018 255 W CA -0.787 56.609 57.345 0.086 0.000 1.243 255 W CB 1.808 31.323 29.460 0.090 0.000 1.345 255 W HN 0.323 nan 8.180 nan 0.000 0.441 256 R N 1.530 122.170 120.500 0.234 0.000 2.316 256 R HA 0.187 4.526 4.340 -0.000 0.000 0.314 256 R C 1.220 177.629 176.300 0.181 0.000 1.069 256 R CA 0.487 56.708 56.100 0.201 0.000 0.959 256 R CB 1.114 31.511 30.300 0.162 0.000 0.987 256 R HN 0.487 nan 8.270 nan 0.000 0.446 257 T N -0.484 114.157 114.554 0.145 0.000 2.589 257 T HA 0.158 4.508 4.350 -0.000 0.000 0.178 257 T C 0.442 175.173 174.700 0.050 0.000 0.708 257 T CA -0.607 61.540 62.100 0.077 0.000 1.734 257 T CB -0.216 68.666 68.868 0.023 0.000 2.792 257 T HN 0.433 nan 8.240 nan 0.000 0.406 258 E N 2.519 122.729 120.200 0.018 0.000 2.428 258 E HA 0.237 4.587 4.350 -0.000 0.000 0.257 258 E C -2.483 174.108 176.600 -0.014 0.000 1.197 258 E CA -1.603 54.794 56.400 -0.005 0.000 0.974 258 E CB -0.172 29.512 29.700 -0.027 0.000 0.976 258 E HN 0.343 nan 8.360 nan 0.000 0.463 259 P HA 0.022 nan 4.420 nan 0.000 0.267 259 P C 0.129 177.298 177.300 -0.218 0.000 1.205 259 P CA 0.790 63.836 63.100 -0.091 0.000 0.765 259 P CB 0.454 32.111 31.700 -0.073 0.000 0.828 260 G N 1.997 110.512 108.800 -0.475 0.000 2.160 260 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.251 260 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.251 260 G C 0.046 174.588 174.900 -0.596 0.000 1.008 260 G CA -0.278 44.237 45.100 -0.975 0.000 0.724 260 G HN 0.538 nan 8.290 nan 0.000 0.514 261 R N -0.568 119.827 120.500 -0.173 0.000 2.744 261 R HA 0.891 5.231 4.340 -0.000 0.000 0.279 261 R C -0.207 176.251 176.300 0.263 0.000 0.977 261 R CA 0.104 56.247 56.100 0.072 0.000 0.906 261 R CB 1.999 32.303 30.300 0.006 0.000 1.197 261 R HN 1.037 nan 8.270 nan 0.000 0.463 262 A N 1.014 123.982 122.820 0.247 0.000 2.587 262 A HA 0.728 5.048 4.320 -0.000 0.000 0.293 262 A C -0.927 176.750 177.584 0.155 0.000 1.087 262 A CA -0.666 51.508 52.037 0.228 0.000 0.692 262 A CB 1.687 20.827 19.000 0.233 0.000 1.291 262 A HN 0.472 nan 8.150 nan 0.000 0.407 263 V N -1.061 118.941 119.914 0.146 0.000 2.960 263 V HA 1.024 5.144 4.120 -0.000 0.000 0.315 263 V C -0.653 175.712 176.094 0.452 0.000 1.087 263 V CA -0.847 61.458 62.300 0.008 0.000 0.982 263 V CB 1.224 32.641 31.823 -0.677 0.000 1.039 263 V HN 1.806 nan 8.190 nan 0.000 0.437 264 F N 0.072 120.229 119.950 0.344 0.000 2.668 264 F HA 0.919 5.446 4.527 -0.000 0.000 0.309 264 F C -0.800 175.349 175.800 0.583 0.000 1.117 264 F CA -1.159 57.173 58.000 0.553 0.000 0.951 264 F CB 1.703 40.843 39.000 0.234 0.000 1.323 264 F HN 0.659 nan 8.300 nan 0.000 0.451 265 R N 0.486 121.349 120.500 0.606 0.000 2.888 265 R HA 0.800 5.140 4.340 -0.000 0.000 0.266 265 R C -1.377 175.139 176.300 0.360 0.000 1.020 265 R CA -1.260 55.016 56.100 0.293 0.000 0.963 265 R CB 2.279 32.661 30.300 0.138 0.000 1.197 265 R HN 0.797 nan 8.270 nan 0.000 0.481 266 T N 1.232 115.928 114.554 0.237 0.000 2.876 266 T HA 0.401 4.751 4.350 -0.000 0.000 0.289 266 T C -0.877 173.885 174.700 0.104 0.000 1.014 266 T CA -0.747 61.456 62.100 0.172 0.000 0.986 266 T CB 1.945 70.919 68.868 0.176 0.000 1.021 266 T HN 0.471 nan 8.240 nan 0.000 0.458 267 E N 0.678 120.923 120.200 0.075 0.000 2.416 267 E HA 0.629 4.978 4.350 -0.000 0.000 0.273 267 E C -1.367 175.260 176.600 0.045 0.000 0.935 267 E CA -0.988 55.445 56.400 0.055 0.000 0.784 267 E CB 2.335 32.063 29.700 0.048 0.000 1.301 267 E HN 0.243 nan 8.360 nan 0.000 0.454 268 V N 1.593 121.534 119.914 0.045 0.000 2.384 268 V HA 0.437 4.557 4.120 -0.000 0.000 0.287 268 V C 0.027 176.145 176.094 0.041 0.000 1.020 268 V CA -0.872 61.455 62.300 0.045 0.000 0.850 268 V CB 1.129 32.989 31.823 0.061 0.000 0.987 268 V HN 0.836 nan 8.190 nan 0.000 0.436 269 A N 4.142 126.981 122.820 0.031 0.000 2.567 269 A HA 0.474 4.794 4.320 -0.000 0.000 0.240 269 A C 1.044 178.648 177.584 0.032 0.000 1.053 269 A CA 0.715 52.767 52.037 0.025 0.000 0.755 269 A CB -0.120 18.890 19.000 0.016 0.000 0.978 269 A HN 1.173 nan 8.150 nan 0.000 0.507 270 G N 1.368 110.186 108.800 0.030 0.000 2.606 270 G HA2 0.431 4.390 3.960 -0.000 0.000 0.252 270 G HA3 0.431 4.390 3.960 -0.000 0.000 0.252 270 G C 0.491 175.406 174.900 0.026 0.000 1.206 270 G CA 0.375 45.494 45.100 0.032 0.000 0.861 270 G HN 0.912 nan 8.290 nan 0.000 0.561 275 E N 1.205 121.417 120.200 0.020 0.000 2.250 275 E HA 0.719 5.069 4.350 -0.000 0.000 0.265 275 E C 0.388 177.004 176.600 0.026 0.000 1.033 275 E CA -0.343 56.070 56.400 0.021 0.000 0.888 275 E CB 1.637 31.349 29.700 0.020 0.000 1.151 275 E HN 1.478 nan 8.360 nan 0.000 0.412 276 A N 1.610 124.446 122.820 0.026 0.000 2.520 276 A HA 0.036 4.356 4.320 -0.000 0.000 0.235 276 A C 0.179 177.783 177.584 0.033 0.000 1.065 276 A CA -0.006 52.050 52.037 0.030 0.000 0.764 276 A CB 0.114 19.132 19.000 0.030 0.000 1.002 276 A HN 0.636 nan 8.150 nan 0.000 0.502 277 R N 2.652 123.177 120.500 0.041 0.000 2.265 277 R HA 0.450 4.790 4.340 -0.000 0.000 0.328 277 R C -1.339 174.985 176.300 0.040 0.000 0.969 277 R CA -0.441 55.685 56.100 0.044 0.000 0.832 277 R CB 0.753 31.089 30.300 0.060 0.000 1.139 277 R HN 0.510 nan 8.270 nan 0.000 0.457 278 V N 6.335 126.267 119.914 0.029 0.000 2.508 278 V HA 0.017 4.137 4.120 -0.000 0.000 0.281 278 V C 1.237 177.353 176.094 0.037 0.000 1.041 278 V CA 0.075 62.390 62.300 0.025 0.000 1.016 278 V CB 1.296 33.116 31.823 -0.005 0.000 0.984 278 V HN 0.782 nan 8.190 nan 0.000 0.478 279 V N 3.328 123.274 119.914 0.054 0.000 3.484 279 V HA 0.448 4.568 4.120 -0.000 0.000 0.252 279 V C 0.347 176.502 176.094 0.102 0.000 1.282 279 V CA 0.347 62.691 62.300 0.074 0.000 1.104 279 V CB 0.103 31.965 31.823 0.065 0.000 0.868 279 V HN 0.497 nan 8.190 nan 0.000 0.457 280 L N 1.859 123.132 121.223 0.084 0.000 2.356 280 L HA 0.750 5.090 4.340 -0.000 0.000 0.277 280 L C -1.064 175.795 176.870 -0.019 0.000 0.996 280 L CA -0.211 54.653 54.840 0.040 0.000 0.822 280 L CB 1.821 43.953 42.059 0.122 0.000 1.256 280 L HN 0.164 nan 8.230 nan 0.000 0.413 281 D N 1.126 121.472 120.400 -0.091 0.000 2.533 281 D HA 0.229 4.869 4.640 -0.000 0.000 0.247 281 D C -0.484 175.735 176.300 -0.134 0.000 1.056 281 D CA -0.070 53.862 54.000 -0.112 0.000 1.054 281 D CB 1.848 42.589 40.800 -0.097 0.000 1.400 281 D HN 0.503 nan 8.370 nan 0.000 0.533 282 D N -0.003 120.389 120.400 -0.013 0.000 2.751 282 D HA -0.130 4.510 4.640 -0.000 0.000 0.233 282 D C 0.264 176.457 176.300 -0.178 0.000 1.149 282 D CA 1.049 55.081 54.000 0.053 0.000 0.682 282 D CB -1.474 39.316 40.800 -0.017 0.000 1.068 282 D HN 0.431 nan 8.370 nan 0.000 0.429 283 G N -0.284 108.254 108.800 -0.436 0.000 2.398 283 G HA2 0.492 4.452 3.960 -0.000 0.000 0.246 283 G HA3 0.492 4.452 3.960 -0.000 0.000 0.246 283 G C -0.050 174.517 174.900 -0.554 0.000 1.289 283 G CA 0.361 44.734 45.100 -1.211 0.000 0.869 283 G HN 0.465 nan 8.290 nan 0.000 0.543 284 A N 1.546 124.261 122.820 -0.176 0.000 2.398 284 A HA 0.747 5.067 4.320 -0.000 0.000 0.301 284 A C -0.706 177.002 177.584 0.208 0.000 1.041 284 A CA -0.533 51.520 52.037 0.027 0.000 0.711 284 A CB 1.911 20.886 19.000 -0.041 0.000 1.240 284 A HN 1.284 nan 8.150 nan 0.000 0.420 285 V N 0.924 120.967 119.914 0.214 0.000 2.789 285 V HA 0.638 4.758 4.120 -0.000 0.000 0.311 285 V C -0.489 175.720 176.094 0.191 0.000 1.073 285 V CA -0.746 61.678 62.300 0.207 0.000 0.921 285 V CB 1.739 33.682 31.823 0.199 0.000 1.009 285 V HN 0.934 nan 8.190 nan 0.000 0.426 286 E N 2.724 123.019 120.200 0.158 0.000 2.210 286 E HA 0.711 5.061 4.350 -0.000 0.000 0.266 286 E C -1.738 174.971 176.600 0.181 0.000 0.883 286 E CA -0.636 55.834 56.400 0.117 0.000 0.761 286 E CB 2.535 32.250 29.700 0.025 0.000 1.156 286 E HN 0.806 nan 8.360 nan 0.000 0.412 287 Y N -1.322 118.974 120.300 -0.008 0.000 2.638 287 Y HA 0.679 5.229 4.550 -0.000 0.000 0.335 287 Y C -1.499 174.398 175.900 -0.005 0.000 1.155 287 Y CA -1.271 56.823 58.100 -0.010 0.000 1.046 287 Y CB 0.722 39.175 38.460 -0.012 0.000 1.303 287 Y HN 0.225 nan 8.280 nan 0.000 0.460 288 V N 2.495 122.461 119.914 0.087 0.000 2.630 288 V HA 0.809 4.928 4.120 -0.000 0.000 0.305 288 V C 0.546 176.699 176.094 0.099 0.000 1.046 288 V CA -0.323 61.981 62.300 0.006 0.000 0.934 288 V CB 1.311 33.151 31.823 0.027 0.000 1.003 288 V HN 1.143 nan 8.190 nan 0.000 0.451 289 A N 0.000 122.839 122.820 0.031 0.000 2.254 289 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 289 A CA 0.000 52.078 52.037 0.068 0.000 0.836 289 A CB 0.000 19.014 19.000 0.024 0.000 0.831 289 A HN 0.000 nan 8.150 nan 0.000 0.486