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 2z0j_1_G DATA FIRST_RESID 1 DATA SEQUENCE MRLRVDVIPG EHLAYPDVVL VVDVIRATTT AAAFLEAGAE ALYWTPSLES DATA SEQUENCE ALAFKDEDVV LAGETGGLKP PRFDLGNSPR EALSAQVAGR VVVMSTTNGT DATA SEQUENCE KAAHAAARTA KHVLLASLYN AHAAARLARE LATEEVAILC AGKEGRAGLD DATA SEQUENCE DLYTAGVLAE YLGFLGEVEP EDGARVALAV KRAYPDPLEA LSLSAAALAL DATA SEQUENCE KQVGLEADVP FCAQVAKSAA VPVLRGRVGE ALIFKRA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.008 0.000 0.988 1 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 2 R N 2.300 122.806 120.500 0.010 0.000 2.623 2 R HA 0.498 4.838 4.340 -0.000 0.000 0.271 2 R C -1.066 175.248 176.300 0.024 0.000 1.043 2 R CA -0.330 55.780 56.100 0.017 0.000 1.083 2 R CB 0.431 30.745 30.300 0.023 0.000 0.974 2 R HN 0.634 nan 8.270 nan 0.000 0.436 3 L N 3.201 124.439 121.223 0.025 0.000 2.349 3 L HA 0.417 4.757 4.340 -0.000 0.000 0.278 3 L C -0.725 176.169 176.870 0.041 0.000 0.996 3 L CA -0.274 54.585 54.840 0.032 0.000 0.825 3 L CB 1.386 43.459 42.059 0.024 0.000 1.243 3 L HN 0.579 nan 8.230 nan 0.000 0.412 4 R N 4.092 124.626 120.500 0.056 0.000 2.686 4 R HA 0.862 5.202 4.340 -0.000 0.000 0.283 4 R C -2.030 174.317 176.300 0.078 0.000 0.978 4 R CA -0.667 55.474 56.100 0.069 0.000 0.897 4 R CB 2.127 32.481 30.300 0.090 0.000 1.192 4 R HN 0.497 nan 8.270 nan 0.000 0.457 5 V N 3.320 123.278 119.914 0.074 0.000 2.531 5 V HA 0.292 4.412 4.120 -0.000 0.000 0.301 5 V C -1.143 175.005 176.094 0.090 0.000 1.034 5 V CA -0.869 61.478 62.300 0.078 0.000 0.865 5 V CB 1.941 33.799 31.823 0.059 0.000 0.995 5 V HN 0.768 nan 8.190 nan 0.000 0.424 6 D N 2.644 123.115 120.400 0.118 0.000 2.329 6 D HA 0.285 4.925 4.640 -0.000 0.000 0.232 6 D C 0.943 177.301 176.300 0.095 0.000 1.088 6 D CA -0.217 53.855 54.000 0.120 0.000 0.835 6 D CB 2.062 42.979 40.800 0.195 0.000 1.078 6 D HN 0.423 nan 8.370 nan 0.000 0.495 7 V N 0.965 120.926 119.914 0.078 0.000 3.217 7 V HA 0.192 4.312 4.120 -0.000 0.000 0.264 7 V C 0.656 176.792 176.094 0.071 0.000 1.135 7 V CA 0.557 62.899 62.300 0.070 0.000 1.142 7 V CB -0.548 31.313 31.823 0.062 0.000 0.754 7 V HN 0.369 nan 8.190 nan 0.000 0.484 8 I N -0.657 119.960 120.570 0.078 0.000 3.004 8 I HA 0.714 4.884 4.170 -0.000 0.000 0.305 8 I C -2.950 173.223 176.117 0.092 0.000 1.312 8 I CA -2.398 58.949 61.300 0.078 0.000 0.992 8 I CB 2.330 40.371 38.000 0.069 0.000 1.282 8 I HN -0.092 nan 8.210 nan 0.000 0.449 9 P HA 0.571 nan 4.420 nan 0.000 0.276 9 P C -1.179 176.181 177.300 0.100 0.000 1.252 9 P CA -0.420 62.746 63.100 0.110 0.000 0.802 9 P CB 0.762 32.528 31.700 0.109 0.000 1.035 10 G N 0.446 109.294 108.800 0.080 0.000 2.733 10 G HA2 0.166 4.126 3.960 -0.000 0.000 0.289 10 G HA3 0.166 4.126 3.960 -0.000 0.000 0.289 10 G C 0.339 175.270 174.900 0.051 0.000 1.473 10 G CA -0.266 44.883 45.100 0.082 0.000 1.123 10 G HN 0.241 nan 8.290 nan 0.000 0.544 11 E N 1.105 121.402 120.200 0.162 0.000 2.130 11 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 11 E C 2.055 178.706 176.600 0.086 0.000 0.998 11 E CA 1.497 57.967 56.400 0.116 0.000 0.806 11 E CB -0.000 29.769 29.700 0.115 0.000 0.738 11 E HN 0.820 nan 8.360 nan 0.000 0.459 12 H N -0.347 118.726 119.070 0.004 0.000 2.547 12 H HA 0.086 4.642 4.556 -0.000 0.000 0.272 12 H C 0.832 176.131 175.328 -0.048 0.000 0.989 12 H CA -0.042 55.995 56.048 -0.018 0.000 1.214 12 H CB -0.706 29.045 29.762 -0.019 0.000 1.389 12 H HN 0.031 nan 8.280 nan 0.000 0.577 13 L N 1.817 122.654 121.223 -0.643 0.000 2.455 13 L HA 0.315 4.655 4.340 -0.000 0.000 0.272 13 L C 0.600 177.192 176.870 -0.463 0.000 1.174 13 L CA -0.090 54.405 54.840 -0.575 0.000 0.869 13 L CB 0.629 42.380 42.059 -0.514 0.000 1.130 13 L HN 0.247 nan 8.230 nan 0.000 0.474 14 A N 3.956 126.474 122.820 -0.504 0.000 2.325 14 A HA 0.725 5.045 4.320 -0.000 0.000 0.333 14 A C -1.398 175.795 177.584 -0.652 0.000 1.155 14 A CA -0.366 51.438 52.037 -0.389 0.000 0.814 14 A CB 0.745 19.628 19.000 -0.194 0.000 1.206 14 A HN 0.551 nan 8.150 nan 0.000 0.482 15 Y N 2.074 122.361 120.300 -0.021 0.000 2.338 15 Y HA 0.414 4.964 4.550 -0.000 0.000 0.333 15 Y C -1.675 174.223 175.900 -0.004 0.000 0.968 15 Y CA -1.791 56.305 58.100 -0.007 0.000 1.123 15 Y CB 2.246 40.707 38.460 0.003 0.000 1.165 15 Y HN 0.585 nan 8.280 nan 0.000 0.452 16 P HA 0.000 nan 4.420 nan 0.000 0.235 16 P C -0.080 177.266 177.300 0.076 0.000 1.177 16 P CA 1.225 64.365 63.100 0.066 0.000 0.785 16 P CB 1.309 33.031 31.700 0.036 0.000 0.885 17 D N -1.078 119.389 120.400 0.112 0.000 2.954 17 D HA 0.107 4.747 4.640 -0.000 0.000 0.137 17 D C -0.552 175.827 176.300 0.132 0.000 1.293 17 D CA -0.024 54.040 54.000 0.107 0.000 1.560 17 D CB 0.243 41.101 40.800 0.097 0.000 1.654 17 D HN -0.338 nan 8.370 nan 0.000 0.193 18 V N 1.435 121.430 119.914 0.135 0.000 2.567 18 V HA 0.576 4.696 4.120 -0.000 0.000 0.289 18 V C -0.127 175.999 176.094 0.053 0.000 1.049 18 V CA -0.516 61.858 62.300 0.123 0.000 0.969 18 V CB 1.605 33.483 31.823 0.093 0.000 0.995 18 V HN 0.245 nan 8.190 nan 0.000 0.471 19 V N 5.615 125.527 119.914 -0.002 0.000 2.577 19 V HA 0.442 4.562 4.120 -0.000 0.000 0.303 19 V C -0.506 175.549 176.094 -0.066 0.000 1.042 19 V CA -0.514 61.716 62.300 -0.117 0.000 0.872 19 V CB 1.890 33.494 31.823 -0.366 0.000 0.998 19 V HN 0.635 nan 8.190 nan 0.000 0.423 20 L N 5.122 126.314 121.223 -0.051 0.000 2.262 20 L HA 0.504 4.844 4.340 -0.000 0.000 0.288 20 L C -0.331 176.520 176.870 -0.031 0.000 1.035 20 L CA -0.519 54.308 54.840 -0.022 0.000 0.820 20 L CB 1.575 43.637 42.059 0.005 0.000 1.204 20 L HN 0.400 nan 8.230 nan 0.000 0.424 21 V N 4.794 124.692 119.914 -0.025 0.000 2.498 21 V HA 0.298 4.418 4.120 -0.000 0.000 0.279 21 V C 0.153 176.272 176.094 0.041 0.000 1.048 21 V CA -0.451 61.854 62.300 0.009 0.000 0.967 21 V CB 1.798 33.643 31.823 0.037 0.000 0.988 21 V HN 0.374 nan 8.190 nan 0.000 0.473 22 V N 4.082 124.036 119.914 0.068 0.000 2.444 22 V HA 0.500 4.620 4.120 -0.000 0.000 0.294 22 V C -0.611 175.546 176.094 0.105 0.000 1.022 22 V CA -0.396 61.952 62.300 0.081 0.000 0.850 22 V CB 1.872 33.733 31.823 0.063 0.000 0.992 22 V HN 0.940 nan 8.190 nan 0.000 0.426 23 D N 3.835 124.309 120.400 0.123 0.000 2.429 23 D HA 0.170 4.810 4.640 -0.000 0.000 0.255 23 D C 0.333 176.688 176.300 0.091 0.000 1.257 23 D CA -0.182 53.879 54.000 0.102 0.000 0.890 23 D CB 1.955 42.822 40.800 0.112 0.000 1.267 23 D HN 0.240 nan 8.370 nan 0.000 0.521 24 V N 3.255 123.215 119.914 0.077 0.000 2.548 24 V HA 0.162 4.281 4.120 -0.000 0.000 0.249 24 V C 0.851 176.979 176.094 0.057 0.000 1.055 24 V CA 1.101 63.448 62.300 0.078 0.000 1.065 24 V CB 0.006 31.881 31.823 0.086 0.000 0.681 24 V HN 0.495 nan 8.190 nan 0.000 0.462 25 I N 0.654 121.244 120.570 0.034 0.000 2.460 25 I HA 0.417 4.587 4.170 -0.000 0.000 0.277 25 I C 0.778 176.893 176.117 -0.003 0.000 1.057 25 I CA -0.013 61.292 61.300 0.010 0.000 1.179 25 I CB 0.837 38.836 38.000 -0.002 0.000 1.329 25 I HN 0.068 nan 8.210 nan 0.000 0.478 26 R N 2.791 123.284 120.500 -0.011 0.000 2.556 26 R HA 0.284 4.624 4.340 -0.000 0.000 0.276 26 R C 2.006 178.319 176.300 0.022 0.000 0.931 26 R CA 0.425 56.520 56.100 -0.007 0.000 1.061 26 R CB 0.591 30.861 30.300 -0.049 0.000 1.432 26 R HN 0.645 nan 8.270 nan 0.000 0.547 27 A N 1.393 124.226 122.820 0.022 0.000 1.884 27 A HA -0.270 4.050 4.320 -0.000 0.000 0.219 27 A C 2.170 179.931 177.584 0.296 0.000 1.197 27 A CA 2.643 54.727 52.037 0.080 0.000 0.637 27 A CB -1.047 17.884 19.000 -0.115 0.000 0.827 27 A HN 0.425 nan 8.150 nan 0.000 0.450 28 T N -3.989 110.730 114.554 0.275 0.000 2.985 28 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 28 T C 1.754 176.551 174.700 0.162 0.000 1.076 28 T CA 1.805 64.047 62.100 0.237 0.000 1.135 28 T CB -0.796 68.162 68.868 0.149 0.000 0.890 28 T HN 0.349 nan 8.240 nan 0.000 0.480 29 T N 2.217 116.854 114.554 0.138 0.000 2.708 29 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 29 T C 2.213 176.948 174.700 0.057 0.000 1.037 29 T CA 1.897 64.077 62.100 0.133 0.000 1.146 29 T CB -0.919 68.004 68.868 0.092 0.000 0.865 29 T HN 0.476 nan 8.240 nan 0.000 0.435 30 T N 1.947 116.503 114.554 0.003 0.000 2.788 30 T HA -0.010 4.340 4.350 -0.000 0.000 0.268 30 T C 2.381 177.124 174.700 0.072 0.000 1.044 30 T CA 1.095 63.138 62.100 -0.095 0.000 1.139 30 T CB -0.530 68.298 68.868 -0.068 0.000 0.867 30 T HN 0.423 nan 8.240 nan 0.000 0.454 31 A N 1.540 124.500 122.820 0.234 0.000 1.883 31 A HA 0.076 4.396 4.320 -0.000 0.000 0.217 31 A C 2.648 180.342 177.584 0.182 0.000 1.186 31 A CA 1.953 54.146 52.037 0.261 0.000 0.624 31 A CB -1.145 17.905 19.000 0.085 0.000 0.822 31 A HN 0.514 nan 8.150 nan 0.000 0.444 32 A N -0.330 122.587 122.820 0.160 0.000 1.933 32 A HA 0.184 4.504 4.320 -0.000 0.000 0.218 32 A C 2.486 180.244 177.584 0.290 0.000 1.175 32 A CA 2.028 54.190 52.037 0.210 0.000 0.628 32 A CB -0.945 18.227 19.000 0.288 0.000 0.814 32 A HN 1.064 nan 8.150 nan 0.000 0.444 33 A N -1.142 121.820 122.820 0.237 0.000 1.902 33 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 33 A C 1.903 179.517 177.584 0.050 0.000 1.181 33 A CA 1.465 53.583 52.037 0.135 0.000 0.623 33 A CB -0.712 18.135 19.000 -0.255 0.000 0.818 33 A HN 0.430 nan 8.150 nan 0.000 0.443 34 F N 0.183 120.174 119.950 0.070 0.000 2.134 34 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 34 F C 2.123 177.955 175.800 0.055 0.000 1.097 34 F CA 1.160 59.187 58.000 0.046 0.000 1.264 34 F CB -0.463 38.560 39.000 0.038 0.000 1.001 34 F HN 0.097 nan 8.300 nan 0.000 0.479 35 L N -0.597 120.780 121.223 0.256 0.000 2.141 35 L HA -0.165 4.174 4.340 -0.000 0.000 0.209 35 L C 2.374 179.323 176.870 0.131 0.000 1.094 35 L CA 1.326 56.262 54.840 0.160 0.000 0.763 35 L CB -0.631 41.498 42.059 0.117 0.000 0.908 35 L HN 0.082 nan 8.230 nan 0.000 0.437 36 E N 1.117 121.407 120.200 0.150 0.000 2.153 36 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 36 E C 1.972 178.641 176.600 0.115 0.000 0.988 36 E CA 1.390 57.867 56.400 0.128 0.000 0.811 36 E CB -0.042 29.776 29.700 0.196 0.000 0.746 36 E HN 0.352 nan 8.360 nan 0.000 0.466 37 A N -0.710 122.187 122.820 0.129 0.000 2.235 37 A HA 0.312 4.632 4.320 -0.000 0.000 0.208 37 A C 1.764 179.408 177.584 0.100 0.000 1.172 37 A CA 1.004 53.108 52.037 0.111 0.000 0.786 37 A CB -0.643 18.431 19.000 0.124 0.000 0.804 37 A HN 0.550 nan 8.150 nan 0.000 0.479 38 G N -2.261 106.597 108.800 0.098 0.000 2.159 38 G HA2 0.133 4.093 3.960 -0.000 0.000 0.227 38 G HA3 0.133 4.093 3.960 -0.000 0.000 0.227 38 G C 0.435 175.373 174.900 0.064 0.000 0.986 38 G CA 0.159 45.301 45.100 0.071 0.000 0.651 38 G HN 1.584 nan 8.290 nan 0.000 0.523 39 A N 0.039 122.910 122.820 0.085 0.000 2.531 39 A HA 0.539 4.859 4.320 -0.000 0.000 0.236 39 A C 1.345 178.946 177.584 0.027 0.000 1.062 39 A CA 1.494 53.556 52.037 0.041 0.000 0.760 39 A CB 0.381 19.400 19.000 0.030 0.000 0.995 39 A HN 0.717 nan 8.150 nan 0.000 0.501 40 E N 0.999 121.197 120.200 -0.002 0.000 2.107 40 E HA 0.189 4.539 4.350 -0.000 0.000 0.191 40 E C 0.498 177.111 176.600 0.020 0.000 0.982 40 E CA 1.701 58.105 56.400 0.006 0.000 0.809 40 E CB 0.007 29.702 29.700 -0.009 0.000 0.756 40 E HN 0.982 nan 8.360 nan 0.000 0.459 41 A N -0.580 122.239 122.820 -0.002 0.000 2.606 41 A HA 0.619 4.939 4.320 -0.000 0.000 0.293 41 A C -1.949 175.642 177.584 0.012 0.000 1.082 41 A CA -0.689 51.376 52.037 0.048 0.000 0.685 41 A CB 1.232 20.302 19.000 0.118 0.000 1.284 41 A HN 0.129 nan 8.150 nan 0.000 0.408 42 L N 1.374 122.683 121.223 0.142 0.000 2.372 42 L HA 0.727 5.067 4.340 -0.000 0.000 0.274 42 L C -1.925 175.182 176.870 0.394 0.000 0.988 42 L CA -0.341 54.584 54.840 0.143 0.000 0.833 42 L CB 1.155 43.289 42.059 0.125 0.000 1.236 42 L HN 0.599 nan 8.230 nan 0.000 0.410 43 Y N 3.201 123.525 120.300 0.041 0.000 2.334 43 Y HA 0.451 5.001 4.550 -0.000 0.000 0.328 43 Y C -0.735 175.370 175.900 0.342 0.000 1.130 43 Y CA -1.170 56.971 58.100 0.069 0.000 1.163 43 Y CB 1.399 39.722 38.460 -0.228 0.000 1.207 43 Y HN 0.529 nan 8.280 nan 0.000 0.471 44 W N 2.481 123.922 121.300 0.235 0.000 2.411 44 W HA 0.483 5.143 4.660 -0.000 0.000 0.317 44 W C -0.260 176.331 176.519 0.120 0.000 1.030 44 W CA -1.278 56.182 57.345 0.192 0.000 1.239 44 W CB 1.582 31.224 29.460 0.304 0.000 1.304 44 W HN 0.443 nan 8.180 nan 0.000 0.437 45 T N 1.043 115.727 114.554 0.217 0.000 2.940 45 T HA 0.490 4.840 4.350 -0.000 0.000 0.288 45 T C -1.800 172.961 174.700 0.102 0.000 1.033 45 T CA -2.142 60.061 62.100 0.172 0.000 1.033 45 T CB 2.880 71.875 68.868 0.212 0.000 1.079 45 T HN 0.193 nan 8.240 nan 0.000 0.496 46 P HA 0.110 nan 4.420 nan 0.000 0.236 46 P C 0.286 177.614 177.300 0.047 0.000 1.177 46 P CA 0.147 63.285 63.100 0.064 0.000 0.773 46 P CB 0.136 31.884 31.700 0.080 0.000 0.878 47 S N -2.105 113.641 115.700 0.076 0.000 2.625 47 S HA 0.360 4.830 4.470 -0.000 0.000 0.271 47 S C 0.710 175.378 174.600 0.114 0.000 1.161 47 S CA -0.830 57.408 58.200 0.063 0.000 0.820 47 S CB 0.575 63.810 63.200 0.058 0.000 1.137 47 S HN -0.147 nan 8.310 nan 0.000 0.470 48 L N 0.893 122.164 121.223 0.080 0.000 2.093 48 L HA -0.031 4.308 4.340 -0.000 0.000 0.208 48 L C 2.655 179.685 176.870 0.267 0.000 1.085 48 L CA 1.441 56.374 54.840 0.156 0.000 0.755 48 L CB -0.618 41.379 42.059 -0.104 0.000 0.904 48 L HN 0.795 nan 8.230 nan 0.000 0.435 49 E N 0.041 120.330 120.200 0.149 0.000 2.110 49 E HA -0.185 4.165 4.350 -0.000 0.000 0.193 49 E C 2.310 178.997 176.600 0.145 0.000 0.988 49 E CA 1.622 58.103 56.400 0.134 0.000 0.804 49 E CB -0.051 29.696 29.700 0.078 0.000 0.745 49 E HN 0.562 nan 8.360 nan 0.000 0.458 50 S N 0.861 116.656 115.700 0.158 0.000 2.406 50 S HA 0.010 4.480 4.470 -0.000 0.000 0.228 50 S C 2.210 176.998 174.600 0.313 0.000 1.020 50 S CA 0.648 58.959 58.200 0.185 0.000 0.965 50 S CB -0.002 63.308 63.200 0.183 0.000 0.798 50 S HN 0.271 nan 8.310 nan 0.000 0.488 51 A N 2.191 125.202 122.820 0.319 0.000 1.898 51 A HA 0.193 4.513 4.320 -0.000 0.000 0.216 51 A C 2.230 179.968 177.584 0.257 0.000 1.181 51 A CA 1.124 53.362 52.037 0.336 0.000 0.620 51 A CB -0.865 18.326 19.000 0.318 0.000 0.819 51 A HN 0.499 nan 8.150 nan 0.000 0.442 52 L N -0.616 120.724 121.223 0.195 0.000 2.191 52 L HA -0.201 4.139 4.340 -0.000 0.000 0.212 52 L C 2.976 179.872 176.870 0.044 0.000 1.103 52 L CA 0.773 55.660 54.840 0.078 0.000 0.769 52 L CB -0.454 41.692 42.059 0.144 0.000 0.908 52 L HN 0.453 nan 8.230 nan 0.000 0.438 53 A N -0.253 122.583 122.820 0.026 0.000 2.024 53 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 53 A C 1.809 179.240 177.584 -0.255 0.000 1.164 53 A CA 1.503 53.450 52.037 -0.151 0.000 0.643 53 A CB -0.692 18.145 19.000 -0.271 0.000 0.806 53 A HN 0.413 nan 8.150 nan 0.000 0.451 54 F N 0.193 120.134 119.950 -0.015 0.000 2.797 54 F HA 0.062 4.589 4.527 -0.000 0.000 0.302 54 F C 2.071 177.822 175.800 -0.081 0.000 1.130 54 F CA 0.847 58.828 58.000 -0.032 0.000 1.387 54 F CB 0.055 39.039 39.000 -0.025 0.000 1.107 54 F HN 0.335 nan 8.300 nan 0.000 0.577 55 K N -0.046 120.375 120.400 0.036 0.000 2.360 55 K HA -0.182 4.138 4.320 -0.000 0.000 0.201 55 K C 0.506 177.089 176.600 -0.029 0.000 1.046 55 K CA 1.883 58.147 56.287 -0.040 0.000 0.940 55 K CB -0.249 32.214 32.500 -0.061 0.000 0.748 55 K HN 0.198 nan 8.250 nan 0.000 0.465 56 D N 0.737 121.127 120.400 -0.016 0.000 2.379 56 D HA 0.059 4.699 4.640 -0.000 0.000 0.208 56 D C 0.102 176.399 176.300 -0.005 0.000 1.065 56 D CA 0.203 54.193 54.000 -0.017 0.000 0.848 56 D CB 0.398 41.183 40.800 -0.025 0.000 0.949 56 D HN 0.354 nan 8.370 nan 0.000 0.509 57 E N 0.953 121.164 120.200 0.018 0.000 2.322 57 E HA 0.058 4.408 4.350 -0.000 0.000 0.257 57 E C -0.249 176.351 176.600 -0.000 0.000 1.155 57 E CA -0.437 55.983 56.400 0.033 0.000 0.936 57 E CB 0.953 30.719 29.700 0.111 0.000 1.130 57 E HN -0.147 nan 8.360 nan 0.000 0.465 58 D N 1.611 122.005 120.400 -0.010 0.000 2.455 58 D HA 0.165 4.805 4.640 -0.000 0.000 0.234 58 D C -0.987 175.267 176.300 -0.077 0.000 1.224 58 D CA -0.095 53.882 54.000 -0.038 0.000 0.999 58 D CB -0.441 40.341 40.800 -0.031 0.000 1.072 58 D HN 0.269 nan 8.370 nan 0.000 0.514 59 V N 0.376 120.232 119.914 -0.097 0.000 3.216 59 V HA 0.597 4.717 4.120 -0.000 0.000 0.302 59 V C -0.892 175.100 176.094 -0.170 0.000 1.286 59 V CA -0.987 61.212 62.300 -0.168 0.000 1.048 59 V CB 1.882 33.574 31.823 -0.218 0.000 1.081 59 V HN -0.059 nan 8.190 nan 0.000 0.442 60 V N 3.136 122.917 119.914 -0.220 0.000 2.427 60 V HA 0.530 4.650 4.120 -0.000 0.000 0.286 60 V C -0.134 175.804 176.094 -0.260 0.000 1.034 60 V CA -0.419 61.758 62.300 -0.206 0.000 0.893 60 V CB 1.304 33.003 31.823 -0.208 0.000 0.982 60 V HN 0.757 nan 8.190 nan 0.000 0.452 61 L N 4.715 125.785 121.223 -0.256 0.000 2.296 61 L HA 0.838 5.178 4.340 -0.000 0.000 0.286 61 L C 0.143 176.960 176.870 -0.089 0.000 1.023 61 L CA -0.394 54.235 54.840 -0.351 0.000 0.812 61 L CB 1.600 43.152 42.059 -0.845 0.000 1.223 61 L HN 0.709 nan 8.230 nan 0.000 0.421 62 A N 2.548 125.425 122.820 0.095 0.000 2.356 62 A HA 0.960 5.280 4.320 -0.000 0.000 0.310 62 A C -0.172 177.654 177.584 0.404 0.000 1.075 62 A CA -0.260 51.947 52.037 0.284 0.000 0.746 62 A CB 1.699 20.834 19.000 0.224 0.000 1.221 62 A HN 0.808 nan 8.150 nan 0.000 0.443 63 G N 0.862 109.858 108.800 0.326 0.000 2.489 63 G HA2 0.565 4.525 3.960 -0.000 0.000 0.291 63 G HA3 0.565 4.525 3.960 -0.000 0.000 0.291 63 G C -1.622 173.182 174.900 -0.161 0.000 1.487 63 G CA -0.596 44.521 45.100 0.027 0.000 0.795 63 G HN 0.712 nan 8.290 nan 0.000 0.513 64 E N -1.012 119.076 120.200 -0.187 0.000 2.413 64 E HA 0.679 5.029 4.350 -0.000 0.000 0.277 64 E C -1.452 175.046 176.600 -0.171 0.000 0.958 64 E CA -0.895 55.403 56.400 -0.170 0.000 0.779 64 E CB 2.838 32.477 29.700 -0.100 0.000 1.278 64 E HN 0.491 nan 8.360 nan 0.000 0.456 65 T N -0.447 114.019 114.554 -0.147 0.000 2.991 65 T HA 0.482 4.832 4.350 -0.000 0.000 0.303 65 T C 0.354 175.002 174.700 -0.086 0.000 1.015 65 T CA 0.412 62.441 62.100 -0.117 0.000 1.007 65 T CB 0.911 69.702 68.868 -0.128 0.000 1.034 65 T HN 0.765 nan 8.240 nan 0.000 0.446 66 G N 2.670 111.429 108.800 -0.068 0.000 2.283 66 G HA2 0.034 3.994 3.960 -0.000 0.000 0.280 66 G HA3 0.034 3.994 3.960 -0.000 0.000 0.280 66 G C 1.238 176.107 174.900 -0.051 0.000 1.029 66 G CA 1.001 46.069 45.100 -0.053 0.000 0.840 66 G HN 2.263 nan 8.290 nan 0.000 0.505 67 G N -2.306 106.459 108.800 -0.057 0.000 2.159 67 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.256 67 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.256 67 G C 0.143 175.011 174.900 -0.052 0.000 0.977 67 G CA 0.579 45.648 45.100 -0.052 0.000 0.652 67 G HN 1.532 nan 8.290 nan 0.000 0.531 68 L N 0.292 121.478 121.223 -0.063 0.000 2.436 68 L HA 0.516 4.856 4.340 -0.000 0.000 0.268 68 L C 0.452 177.272 176.870 -0.084 0.000 0.974 68 L CA -1.239 53.565 54.840 -0.059 0.000 0.826 68 L CB 2.028 44.057 42.059 -0.051 0.000 1.291 68 L HN 0.297 nan 8.230 nan 0.000 0.406 69 K N 1.776 122.138 120.400 -0.065 0.000 2.237 69 K HA 0.516 4.836 4.320 -0.000 0.000 0.270 69 K C -2.603 173.938 176.600 -0.099 0.000 1.015 69 K CA -1.476 54.755 56.287 -0.093 0.000 0.949 69 K CB 0.504 33.009 32.500 0.009 0.000 0.976 69 K HN 0.122 nan 8.250 nan 0.000 0.472 70 P HA 0.056 nan 4.420 nan 0.000 0.269 70 P C -2.201 175.129 177.300 0.050 0.000 1.209 70 P CA -1.233 61.793 63.100 -0.123 0.000 0.776 70 P CB 0.367 31.898 31.700 -0.282 0.000 0.876 71 P HA -0.109 nan 4.420 nan 0.000 0.217 71 P C 1.059 178.432 177.300 0.123 0.000 1.148 71 P CA 1.547 64.691 63.100 0.074 0.000 0.828 71 P CB 0.038 31.766 31.700 0.047 0.000 0.783 72 R N -2.570 118.043 120.500 0.187 0.000 2.275 72 R HA 0.081 4.421 4.340 -0.000 0.000 0.199 72 R C 0.418 176.847 176.300 0.214 0.000 0.989 72 R CA 0.140 56.351 56.100 0.185 0.000 1.016 72 R CB -0.273 30.131 30.300 0.173 0.000 0.918 72 R HN 0.206 nan 8.270 nan 0.000 0.473 73 F N 0.824 120.779 119.950 0.007 0.000 2.380 73 F HA 0.054 4.581 4.527 -0.000 0.000 0.325 73 F C 1.601 177.405 175.800 0.007 0.000 1.136 73 F CA -0.777 57.228 58.000 0.008 0.000 1.171 73 F CB 0.640 39.645 39.000 0.008 0.000 1.230 73 F HN -0.155 nan 8.300 nan 0.000 0.554 74 D N 0.855 121.310 120.400 0.091 0.000 2.240 74 D HA 0.106 4.746 4.640 -0.000 0.000 0.206 74 D C 0.303 176.666 176.300 0.106 0.000 0.963 74 D CA 1.186 55.225 54.000 0.064 0.000 0.863 74 D CB 0.545 41.346 40.800 0.002 0.000 0.973 74 D HN 0.179 nan 8.370 nan 0.000 0.501 75 L N -0.966 120.353 121.223 0.160 0.000 2.479 75 L HA 0.488 4.828 4.340 -0.000 0.000 0.255 75 L C 0.652 177.625 176.870 0.172 0.000 1.026 75 L CA -1.041 53.892 54.840 0.154 0.000 0.842 75 L CB 2.309 44.492 42.059 0.207 0.000 1.444 75 L HN -0.125 nan 8.230 nan 0.000 0.409 76 G N -0.691 108.166 108.800 0.096 0.000 2.630 76 G HA2 0.202 4.162 3.960 -0.000 0.000 0.223 76 G HA3 0.202 4.162 3.960 -0.000 0.000 0.223 76 G C 0.044 174.980 174.900 0.060 0.000 1.434 76 G CA -0.367 44.764 45.100 0.051 0.000 1.057 76 G HN 0.772 nan 8.290 nan 0.000 0.570 77 N N -0.579 118.121 118.700 -0.001 0.000 2.235 77 N HA 0.141 4.881 4.740 -0.000 0.000 0.209 77 N C 0.424 175.878 175.510 -0.094 0.000 1.122 77 N CA -0.176 52.865 53.050 -0.015 0.000 0.845 77 N CB 0.661 39.125 38.487 -0.037 0.000 1.004 77 N HN 0.290 nan 8.380 nan 0.000 0.499 78 S N 2.079 117.700 115.700 -0.132 0.000 2.510 78 S HA 0.119 4.589 4.470 -0.000 0.000 0.279 78 S C -1.278 173.082 174.600 -0.399 0.000 1.284 78 S CA -1.486 56.576 58.200 -0.230 0.000 1.059 78 S CB 0.772 63.852 63.200 -0.202 0.000 0.901 78 S HN 0.135 nan 8.310 nan 0.000 0.491 79 P HA -0.043 nan 4.420 nan 0.000 0.225 79 P C 0.996 177.578 177.300 -1.198 0.000 1.156 79 P CA 0.719 63.297 63.100 -0.870 0.000 0.787 79 P CB 0.170 31.335 31.700 -0.891 0.000 0.802 80 R N 0.428 120.321 120.500 -1.012 0.000 2.066 80 R HA -0.063 4.277 4.340 -0.000 0.000 0.232 80 R C 2.434 178.485 176.300 -0.415 0.000 1.131 80 R CA 1.212 56.884 56.100 -0.713 0.000 0.955 80 R CB -0.488 29.592 30.300 -0.366 0.000 0.851 80 R HN 0.288 nan 8.270 nan 0.000 0.432 81 E N 0.543 120.539 120.200 -0.339 0.000 2.110 81 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 81 E C 2.046 178.481 176.600 -0.275 0.000 0.988 81 E CA 1.079 57.346 56.400 -0.221 0.000 0.804 81 E CB -0.057 29.554 29.700 -0.147 0.000 0.745 81 E HN 0.348 nan 8.360 nan 0.000 0.458 82 A N 1.342 123.854 122.820 -0.514 0.000 1.902 82 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 82 A C 2.169 179.472 177.584 -0.469 0.000 1.181 82 A CA 1.031 52.562 52.037 -0.844 0.000 0.623 82 A CB -0.529 17.431 19.000 -1.734 0.000 0.818 82 A HN 0.227 nan 8.150 nan 0.000 0.443 83 L N -0.318 120.676 121.223 -0.382 0.000 2.083 83 L HA -0.082 4.258 4.340 -0.000 0.000 0.209 83 L C 2.538 179.377 176.870 -0.050 0.000 1.083 83 L CA 2.549 57.305 54.840 -0.140 0.000 0.752 83 L CB -0.559 41.469 42.059 -0.051 0.000 0.899 83 L HN 0.332 nan 8.230 nan 0.000 0.433 84 S N -0.609 115.044 115.700 -0.077 0.000 2.436 84 S HA 0.201 4.671 4.470 -0.000 0.000 0.228 84 S C 1.242 175.843 174.600 0.002 0.000 1.014 84 S CA 0.263 58.449 58.200 -0.024 0.000 0.950 84 S CB -0.513 62.666 63.200 -0.035 0.000 0.784 84 S HN 0.589 nan 8.310 nan 0.000 0.504 85 A N 1.738 124.563 122.820 0.007 0.000 2.520 85 A HA 0.199 4.518 4.320 -0.000 0.000 0.235 85 A C 0.242 177.870 177.584 0.074 0.000 1.065 85 A CA 0.003 52.077 52.037 0.062 0.000 0.764 85 A CB 0.117 19.203 19.000 0.142 0.000 1.002 85 A HN 0.472 nan 8.150 nan 0.000 0.502 86 Q N 1.900 121.734 119.800 0.057 0.000 3.027 86 Q HA 0.201 4.541 4.340 -0.000 0.000 0.260 86 Q C 0.802 176.830 176.000 0.046 0.000 1.379 86 Q CA 0.140 55.970 55.803 0.045 0.000 1.038 86 Q CB 0.081 28.836 28.738 0.028 0.000 1.578 86 Q HN 0.814 nan 8.270 nan 0.000 0.571 87 V N -2.256 117.700 119.914 0.070 0.000 3.376 87 V HA 0.427 4.546 4.120 -0.000 0.000 0.313 87 V C 0.868 176.983 176.094 0.035 0.000 1.393 87 V CA -0.422 61.910 62.300 0.053 0.000 1.125 87 V CB -0.126 31.759 31.823 0.103 0.000 1.037 87 V HN 0.341 nan 8.190 nan 0.000 0.440 88 A N 1.241 124.084 122.820 0.038 0.000 2.566 88 A HA 0.447 4.767 4.320 -0.000 0.000 0.245 88 A C 1.750 179.341 177.584 0.012 0.000 1.056 88 A CA 0.967 53.022 52.037 0.030 0.000 0.757 88 A CB -0.907 18.110 19.000 0.029 0.000 0.979 88 A HN 2.047 nan 8.150 nan 0.000 0.508 89 G N 2.169 110.974 108.800 0.009 0.000 2.189 89 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.267 89 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.267 89 G C 0.424 175.310 174.900 -0.023 0.000 0.975 89 G CA 0.625 45.723 45.100 -0.003 0.000 0.644 89 G HN 0.862 nan 8.290 nan 0.000 0.537 90 R N -0.440 120.038 120.500 -0.037 0.000 2.674 90 R HA 0.638 4.978 4.340 -0.000 0.000 0.266 90 R C 0.006 176.230 176.300 -0.127 0.000 1.016 90 R CA -0.769 55.285 56.100 -0.077 0.000 1.062 90 R CB 1.339 31.591 30.300 -0.081 0.000 1.142 90 R HN 0.118 nan 8.270 nan 0.000 0.517 91 V N 2.111 121.910 119.914 -0.192 0.000 2.432 91 V HA 0.223 4.343 4.120 -0.000 0.000 0.275 91 V C 0.037 175.898 176.094 -0.388 0.000 1.043 91 V CA -0.541 61.566 62.300 -0.322 0.000 0.925 91 V CB 1.659 33.212 31.823 -0.449 0.000 0.985 91 V HN 0.360 nan 8.190 nan 0.000 0.466 92 V N 5.924 125.582 119.914 -0.427 0.000 2.459 92 V HA 0.467 4.587 4.120 -0.000 0.000 0.295 92 V C -0.222 175.605 176.094 -0.444 0.000 1.029 92 V CA -0.589 61.410 62.300 -0.502 0.000 0.874 92 V CB 2.015 33.362 31.823 -0.794 0.000 0.985 92 V HN 0.584 nan 8.190 nan 0.000 0.438 93 V N 6.196 125.881 119.914 -0.382 0.000 2.357 93 V HA 0.490 4.610 4.120 -0.000 0.000 0.284 93 V C -0.044 176.000 176.094 -0.084 0.000 1.018 93 V CA -0.355 61.801 62.300 -0.240 0.000 0.841 93 V CB 1.477 33.100 31.823 -0.333 0.000 0.991 93 V HN 0.819 nan 8.190 nan 0.000 0.437 94 M N 3.361 123.001 119.600 0.066 0.000 2.268 94 M HA 0.400 4.880 4.480 -0.000 0.000 0.344 94 M C 0.111 176.435 176.300 0.040 0.000 1.106 94 M CA -0.155 55.198 55.300 0.089 0.000 1.010 94 M CB 1.951 34.636 32.600 0.141 0.000 1.649 94 M HN 0.600 nan 8.290 nan 0.000 0.443 95 S N 1.864 117.601 115.700 0.062 0.000 2.430 95 S HA 0.419 4.889 4.470 -0.000 0.000 0.289 95 S C -0.472 174.043 174.600 -0.141 0.000 1.143 95 S CA -0.266 57.946 58.200 0.020 0.000 1.067 95 S CB 0.376 63.640 63.200 0.106 0.000 0.964 95 S HN 0.756 nan 8.310 nan 0.000 0.485 96 T N 3.575 117.984 114.554 -0.241 0.000 3.176 96 T HA 0.293 4.643 4.350 -0.000 0.000 0.337 96 T C 1.253 175.821 174.700 -0.221 0.000 0.957 96 T CA -0.055 61.837 62.100 -0.346 0.000 1.092 96 T CB 0.178 68.590 68.868 -0.761 0.000 1.018 96 T HN 0.759 nan 8.240 nan 0.000 0.473 97 T N 2.395 116.880 114.554 -0.115 0.000 2.635 97 T HA -0.191 4.159 4.350 -0.000 0.000 0.267 97 T C 1.763 176.445 174.700 -0.030 0.000 1.040 97 T CA 1.796 63.870 62.100 -0.043 0.000 1.156 97 T CB -0.740 68.111 68.868 -0.028 0.000 0.863 97 T HN 0.714 nan 8.240 nan 0.000 0.430 98 N N 1.920 120.585 118.700 -0.058 0.000 2.000 98 N HA -0.155 4.585 4.740 -0.000 0.000 0.198 98 N C 2.389 177.891 175.510 -0.013 0.000 1.057 98 N CA 1.856 54.887 53.050 -0.032 0.000 0.858 98 N CB -0.884 37.567 38.487 -0.060 0.000 1.057 98 N HN 0.505 nan 8.380 nan 0.000 0.423 99 G N -0.334 108.383 108.800 -0.138 0.000 2.469 99 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.219 99 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.219 99 G C 1.506 176.550 174.900 0.241 0.000 1.150 99 G CA 1.612 46.662 45.100 -0.083 0.000 0.763 99 G HN 0.428 nan 8.290 nan 0.000 0.561 100 T N 0.219 114.853 114.554 0.134 0.000 2.708 100 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 100 T C 2.225 177.101 174.700 0.293 0.000 1.037 100 T CA 1.524 63.819 62.100 0.326 0.000 1.146 100 T CB -0.153 68.836 68.868 0.201 0.000 0.865 100 T HN 0.378 nan 8.240 nan 0.000 0.435 101 K N 0.987 121.507 120.400 0.200 0.000 2.026 101 K HA -0.051 4.269 4.320 -0.000 0.000 0.208 101 K C 2.529 179.248 176.600 0.199 0.000 1.048 101 K CA 1.275 57.679 56.287 0.195 0.000 0.929 101 K CB -0.338 32.239 32.500 0.128 0.000 0.713 101 K HN 0.270 nan 8.250 nan 0.000 0.439 102 A N 0.937 123.869 122.820 0.186 0.000 1.877 102 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 102 A C 2.311 180.017 177.584 0.204 0.000 1.186 102 A CA 1.926 54.069 52.037 0.176 0.000 0.620 102 A CB -0.812 18.283 19.000 0.159 0.000 0.822 102 A HN 0.489 nan 8.150 nan 0.000 0.443 103 A N -1.562 121.433 122.820 0.293 0.000 1.969 103 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 103 A C 2.045 179.787 177.584 0.262 0.000 1.169 103 A CA 1.613 53.819 52.037 0.282 0.000 0.635 103 A CB -0.924 18.334 19.000 0.431 0.000 0.810 103 A HN 0.801 nan 8.150 nan 0.000 0.445 104 H N -0.554 118.614 119.070 0.163 0.000 2.353 104 H HA -0.049 4.507 4.556 -0.000 0.000 0.300 104 H C 2.298 177.679 175.328 0.089 0.000 1.090 104 H CA 1.017 57.127 56.048 0.103 0.000 1.327 104 H CB 0.074 29.896 29.762 0.100 0.000 1.383 104 H HN 0.474 nan 8.280 nan 0.000 0.508 105 A N 1.076 123.928 122.820 0.054 0.000 1.873 105 A HA -0.078 4.242 4.320 -0.000 0.000 0.215 105 A C 2.597 180.230 177.584 0.082 0.000 1.186 105 A CA 1.384 53.415 52.037 -0.010 0.000 0.616 105 A CB -1.013 18.018 19.000 0.052 0.000 0.823 105 A HN 0.571 nan 8.150 nan 0.000 0.442 106 A N -0.061 122.841 122.820 0.136 0.000 1.933 106 A HA 0.138 4.458 4.320 -0.000 0.000 0.218 106 A C 2.438 180.091 177.584 0.116 0.000 1.175 106 A CA 2.022 54.153 52.037 0.157 0.000 0.628 106 A CB -0.969 17.946 19.000 -0.143 0.000 0.814 106 A HN 1.125 nan 8.150 nan 0.000 0.444 107 A N -0.341 122.528 122.820 0.081 0.000 2.070 107 A HA -0.143 4.177 4.320 -0.000 0.000 0.220 107 A C 2.114 179.728 177.584 0.051 0.000 1.159 107 A CA 1.287 53.362 52.037 0.064 0.000 0.656 107 A CB -0.451 18.607 19.000 0.097 0.000 0.800 107 A HN 0.563 nan 8.150 nan 0.000 0.453 108 R N -0.805 119.715 120.500 0.034 0.000 2.280 108 R HA -0.046 4.294 4.340 -0.000 0.000 0.207 108 R C 1.623 177.935 176.300 0.021 0.000 1.043 108 R CA 1.548 57.651 56.100 0.005 0.000 1.006 108 R CB -0.115 30.152 30.300 -0.055 0.000 0.885 108 R HN 0.769 nan 8.270 nan 0.000 0.467 109 T N -3.922 110.667 114.554 0.058 0.000 3.010 109 T HA 0.305 4.655 4.350 -0.000 0.000 0.252 109 T C 0.786 175.527 174.700 0.069 0.000 0.963 109 T CA -0.017 62.117 62.100 0.056 0.000 0.952 109 T CB 0.244 69.145 68.868 0.056 0.000 1.182 109 T HN 0.092 nan 8.240 nan 0.000 0.495 110 A N 1.854 124.737 122.820 0.105 0.000 2.445 110 A HA 0.424 4.744 4.320 -0.000 0.000 0.242 110 A C 1.225 178.793 177.584 -0.026 0.000 1.075 110 A CA -0.264 51.817 52.037 0.074 0.000 0.777 110 A CB 0.341 19.372 19.000 0.053 0.000 1.013 110 A HN 0.431 nan 8.150 nan 0.000 0.493 111 K N 0.154 120.513 120.400 -0.070 0.000 2.167 111 K HA 0.013 4.333 4.320 -0.000 0.000 0.203 111 K C -0.190 176.059 176.600 -0.586 0.000 1.052 111 K CA 0.979 57.093 56.287 -0.288 0.000 0.956 111 K CB -0.017 32.329 32.500 -0.257 0.000 0.735 111 K HN 0.793 nan 8.250 nan 0.000 0.451 112 H N -0.806 118.270 119.070 0.009 0.000 2.954 112 H HA 0.273 4.829 4.556 -0.000 0.000 0.361 112 H C -1.326 173.999 175.328 -0.005 0.000 1.122 112 H CA -0.716 55.333 56.048 0.000 0.000 1.217 112 H CB 2.003 31.767 29.762 0.003 0.000 1.776 112 H HN -0.271 nan 8.280 nan 0.000 0.533 113 V N 4.437 124.414 119.914 0.105 0.000 2.407 113 V HA 0.263 4.383 4.120 -0.000 0.000 0.291 113 V C -0.618 175.549 176.094 0.121 0.000 1.018 113 V CA -0.624 61.722 62.300 0.077 0.000 0.842 113 V CB 1.604 33.467 31.823 0.065 0.000 0.996 113 V HN 0.365 nan 8.190 nan 0.000 0.426 114 L N 5.406 126.672 121.223 0.071 0.000 2.342 114 L HA 0.602 4.942 4.340 -0.000 0.000 0.271 114 L C -0.314 176.534 176.870 -0.036 0.000 1.008 114 L CA -0.335 54.530 54.840 0.042 0.000 0.818 114 L CB 1.908 43.981 42.059 0.023 0.000 1.296 114 L HN 0.429 nan 8.230 nan 0.000 0.427 115 L N 2.724 123.866 121.223 -0.135 0.000 2.264 115 L HA 0.781 5.121 4.340 -0.000 0.000 0.289 115 L C -0.008 176.810 176.870 -0.086 0.000 1.044 115 L CA -0.413 54.293 54.840 -0.223 0.000 0.807 115 L CB 1.230 42.978 42.059 -0.518 0.000 1.192 115 L HN 0.750 nan 8.230 nan 0.000 0.425 116 A N 2.972 125.776 122.820 -0.027 0.000 2.380 116 A HA 0.940 5.260 4.320 -0.000 0.000 0.315 116 A C -0.383 177.230 177.584 0.048 0.000 1.101 116 A CA -0.373 51.673 52.037 0.014 0.000 0.771 116 A CB 1.897 20.909 19.000 0.020 0.000 1.287 116 A HN 0.701 nan 8.150 nan 0.000 0.436 117 S N -0.114 115.623 115.700 0.062 0.000 2.643 117 S HA 0.495 4.965 4.470 -0.000 0.000 0.270 117 S C 0.367 175.011 174.600 0.073 0.000 1.166 117 S CA -0.606 57.649 58.200 0.092 0.000 0.815 117 S CB 0.164 63.454 63.200 0.150 0.000 1.139 117 S HN 0.540 nan 8.310 nan 0.000 0.472 118 L N -0.056 121.219 121.223 0.086 0.000 2.083 118 L HA -0.041 4.299 4.340 -0.000 0.000 0.209 118 L C 2.400 179.284 176.870 0.022 0.000 1.083 118 L CA 1.700 56.567 54.840 0.045 0.000 0.752 118 L CB -0.631 41.474 42.059 0.077 0.000 0.899 118 L HN 0.845 nan 8.230 nan 0.000 0.433 119 Y N 1.998 122.257 120.300 -0.069 0.000 2.193 119 Y HA -0.302 4.248 4.550 -0.000 0.000 0.285 119 Y C 1.859 177.695 175.900 -0.107 0.000 1.166 119 Y CA 2.024 60.060 58.100 -0.107 0.000 1.181 119 Y CB -0.430 38.013 38.460 -0.029 0.000 0.976 119 Y HN 0.461 nan 8.280 nan 0.000 0.520 120 N N -0.915 117.716 118.700 -0.116 0.000 2.338 120 N HA 0.330 5.070 4.740 -0.000 0.000 0.251 120 N C 1.341 176.779 175.510 -0.120 0.000 1.199 120 N CA 0.410 53.341 53.050 -0.199 0.000 0.879 120 N CB 0.366 38.779 38.487 -0.123 0.000 1.159 120 N HN 0.188 nan 8.380 nan 0.000 0.514 121 A N 1.423 124.161 122.820 -0.136 0.000 1.892 121 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 121 A C 1.796 179.386 177.584 0.010 0.000 1.188 121 A CA 1.461 53.458 52.037 -0.067 0.000 0.631 121 A CB -1.168 17.777 19.000 -0.091 0.000 0.822 121 A HN 0.599 nan 8.150 nan 0.000 0.447 122 H N -1.077 117.849 119.070 -0.241 0.000 2.389 122 H HA 0.016 4.572 4.556 -0.000 0.000 0.299 122 H C 2.507 177.848 175.328 0.023 0.000 1.081 122 H CA 0.606 56.494 56.048 -0.266 0.000 1.345 122 H CB 0.016 29.513 29.762 -0.443 0.000 1.393 122 H HN 0.584 nan 8.280 nan 0.000 0.520 123 A N 1.215 124.090 122.820 0.092 0.000 1.897 123 A HA -0.047 4.273 4.320 -0.000 0.000 0.215 123 A C 2.553 180.172 177.584 0.058 0.000 1.181 123 A CA 1.155 53.229 52.037 0.061 0.000 0.620 123 A CB -0.733 18.262 19.000 -0.007 0.000 0.821 123 A HN 0.440 nan 8.150 nan 0.000 0.443 124 A N 0.004 122.849 122.820 0.043 0.000 1.877 124 A HA 0.160 4.480 4.320 -0.000 0.000 0.216 124 A C 2.505 180.130 177.584 0.068 0.000 1.186 124 A CA 2.100 54.160 52.037 0.039 0.000 0.620 124 A CB -1.025 17.991 19.000 0.027 0.000 0.822 124 A HN 1.025 nan 8.150 nan 0.000 0.443 125 A N -0.294 122.603 122.820 0.129 0.000 1.902 125 A HA -0.159 4.161 4.320 -0.000 0.000 0.217 125 A C 2.260 179.912 177.584 0.113 0.000 1.181 125 A CA 1.749 53.880 52.037 0.157 0.000 0.623 125 A CB -0.503 18.693 19.000 0.327 0.000 0.818 125 A HN 0.580 nan 8.150 nan 0.000 0.443 126 R N -0.756 119.830 120.500 0.143 0.000 2.081 126 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 126 R C 2.034 178.344 176.300 0.016 0.000 1.131 126 R CA 1.732 57.873 56.100 0.069 0.000 0.960 126 R CB -0.439 29.917 30.300 0.093 0.000 0.856 126 R HN 0.409 nan 8.270 nan 0.000 0.436 127 L N 0.961 122.193 121.223 0.016 0.000 2.046 127 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 127 L C 2.331 179.174 176.870 -0.044 0.000 1.077 127 L CA 2.105 56.933 54.840 -0.020 0.000 0.747 127 L CB -0.716 41.333 42.059 -0.017 0.000 0.896 127 L HN 0.289 nan 8.230 nan 0.000 0.432 128 A N -0.306 122.503 122.820 -0.018 0.000 1.892 128 A HA -0.300 4.020 4.320 -0.000 0.000 0.218 128 A C 2.559 180.122 177.584 -0.035 0.000 1.188 128 A CA 2.084 54.107 52.037 -0.023 0.000 0.631 128 A CB -0.740 18.267 19.000 0.011 0.000 0.822 128 A HN 0.523 nan 8.150 nan 0.000 0.447 129 R N -0.218 120.264 120.500 -0.030 0.000 2.083 129 R HA -0.185 4.154 4.340 -0.000 0.000 0.237 129 R C 2.098 178.365 176.300 -0.055 0.000 1.137 129 R CA 1.892 57.966 56.100 -0.044 0.000 0.951 129 R CB -0.338 29.924 30.300 -0.062 0.000 0.851 129 R HN 0.708 nan 8.270 nan 0.000 0.434 130 E N 0.227 120.390 120.200 -0.061 0.000 2.085 130 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 130 E C 2.044 178.590 176.600 -0.089 0.000 0.994 130 E CA 1.545 57.904 56.400 -0.068 0.000 0.801 130 E CB -0.079 29.583 29.700 -0.063 0.000 0.743 130 E HN 0.392 nan 8.360 nan 0.000 0.453 131 L N 0.488 121.628 121.223 -0.137 0.000 2.179 131 L HA 0.052 4.392 4.340 -0.000 0.000 0.208 131 L C 1.252 178.057 176.870 -0.108 0.000 1.096 131 L CA -0.165 54.537 54.840 -0.229 0.000 0.779 131 L CB -0.214 41.531 42.059 -0.525 0.000 0.922 131 L HN -0.011 nan 8.230 nan 0.000 0.443 132 A N 0.014 122.805 122.820 -0.048 0.000 2.386 132 A HA 0.333 4.653 4.320 -0.000 0.000 0.248 132 A C 1.069 178.661 177.584 0.013 0.000 1.082 132 A CA 0.487 52.531 52.037 0.012 0.000 0.789 132 A CB 0.271 19.279 19.000 0.014 0.000 1.025 132 A HN 0.362 nan 8.150 nan 0.000 0.490 133 T N -2.488 112.086 114.554 0.034 0.000 2.954 133 T HA 0.191 4.541 4.350 -0.000 0.000 0.252 133 T C 0.803 175.515 174.700 0.020 0.000 0.983 133 T CA 0.672 62.786 62.100 0.023 0.000 0.941 133 T CB -0.054 68.833 68.868 0.031 0.000 1.141 133 T HN 0.825 nan 8.240 nan 0.000 0.500 134 E N 0.370 120.587 120.200 0.029 0.000 2.576 134 E HA 0.305 4.655 4.350 -0.000 0.000 0.214 134 E C 0.259 176.877 176.600 0.030 0.000 0.859 134 E CA -0.359 56.056 56.400 0.025 0.000 1.399 134 E CB 0.756 30.471 29.700 0.025 0.000 1.374 134 E HN 0.456 nan 8.360 nan 0.000 0.718 135 E N 0.767 120.992 120.200 0.042 0.000 2.381 135 E HA 0.352 4.702 4.350 -0.000 0.000 0.286 135 E C -1.903 174.733 176.600 0.059 0.000 0.960 135 E CA -0.754 55.676 56.400 0.050 0.000 0.793 135 E CB 2.643 32.381 29.700 0.063 0.000 1.225 135 E HN 0.019 nan 8.360 nan 0.000 0.420 136 V N 2.647 122.591 119.914 0.050 0.000 2.357 136 V HA 0.719 4.839 4.120 -0.000 0.000 0.284 136 V C -0.090 176.041 176.094 0.063 0.000 1.018 136 V CA -0.339 61.991 62.300 0.049 0.000 0.841 136 V CB 0.996 32.838 31.823 0.031 0.000 0.991 136 V HN 0.724 nan 8.190 nan 0.000 0.437 137 A N 6.209 129.074 122.820 0.075 0.000 2.325 137 A HA 0.924 5.244 4.320 -0.000 0.000 0.333 137 A C -0.760 176.843 177.584 0.032 0.000 1.155 137 A CA -0.573 51.520 52.037 0.093 0.000 0.814 137 A CB 0.877 20.003 19.000 0.211 0.000 1.206 137 A HN 0.764 nan 8.150 nan 0.000 0.482 138 I N 1.996 122.593 120.570 0.045 0.000 2.389 138 I HA 0.310 4.480 4.170 -0.000 0.000 0.288 138 I C -0.974 175.161 176.117 0.029 0.000 0.999 138 I CA -0.594 60.719 61.300 0.022 0.000 1.129 138 I CB 1.848 39.870 38.000 0.036 0.000 1.288 138 I HN 0.533 nan 8.210 nan 0.000 0.444 139 L N 7.793 129.010 121.223 -0.009 0.000 2.276 139 L HA 0.507 4.847 4.340 -0.000 0.000 0.286 139 L C -0.707 176.191 176.870 0.047 0.000 1.024 139 L CA -0.150 54.701 54.840 0.019 0.000 0.826 139 L CB 0.796 42.813 42.059 -0.070 0.000 1.211 139 L HN 0.625 nan 8.230 nan 0.000 0.422 140 C N 4.871 124.210 119.300 0.066 0.000 2.394 140 C HA 0.546 5.005 4.460 -0.000 0.000 0.362 140 C C 1.843 176.878 174.990 0.074 0.000 1.268 140 C CA -0.045 59.014 59.018 0.068 0.000 1.828 140 C CB -0.011 27.768 27.740 0.066 0.000 2.442 140 C HN 1.022 nan 8.230 nan 0.000 0.549 141 A N 3.493 126.359 122.820 0.077 0.000 1.930 141 A HA 0.383 4.703 4.320 -0.000 0.000 0.217 141 A C 1.649 179.268 177.584 0.059 0.000 1.175 141 A CA 1.505 53.587 52.037 0.076 0.000 0.627 141 A CB -1.089 17.959 19.000 0.080 0.000 0.815 141 A HN 1.830 nan 8.150 nan 0.000 0.443 142 G N -0.691 108.140 108.800 0.052 0.000 2.578 142 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.284 142 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.284 142 G C 0.031 174.949 174.900 0.030 0.000 1.283 142 G CA 0.565 45.689 45.100 0.041 0.000 0.944 142 G HN 1.069 nan 8.290 nan 0.000 0.558 143 K N 0.450 120.866 120.400 0.026 0.000 2.615 143 K HA 0.454 4.774 4.320 -0.000 0.000 0.249 143 K C -0.037 176.575 176.600 0.019 0.000 0.977 143 K CA 0.125 56.422 56.287 0.016 0.000 0.833 143 K CB 0.665 33.169 32.500 0.007 0.000 1.208 143 K HN 0.785 nan 8.250 nan 0.000 0.443 144 E N 2.524 122.736 120.200 0.019 0.000 2.269 144 E HA -0.280 4.070 4.350 -0.000 0.000 0.223 144 E C 0.478 177.094 176.600 0.028 0.000 1.244 144 E CA 0.926 57.339 56.400 0.021 0.000 0.713 144 E CB -1.389 28.319 29.700 0.013 0.000 1.178 144 E HN 1.145 nan 8.360 nan 0.000 0.370 145 G N -0.167 108.654 108.800 0.036 0.000 2.176 145 G HA2 -0.359 3.601 3.960 -0.000 0.000 0.253 145 G HA3 -0.359 3.601 3.960 -0.000 0.000 0.253 145 G C 0.204 175.128 174.900 0.039 0.000 0.979 145 G CA 0.467 45.592 45.100 0.042 0.000 0.641 145 G HN 0.308 nan 8.290 nan 0.000 0.530 146 R N 0.228 120.748 120.500 0.034 0.000 2.637 146 R HA 0.716 5.056 4.340 -0.000 0.000 0.291 146 R C 0.426 176.748 176.300 0.036 0.000 0.963 146 R CA -0.109 56.011 56.100 0.033 0.000 0.901 146 R CB 1.672 31.988 30.300 0.026 0.000 1.160 146 R HN 0.475 nan 8.270 nan 0.000 0.457 147 A N 1.270 124.114 122.820 0.040 0.000 2.425 147 A HA 0.493 4.813 4.320 -0.000 0.000 0.249 147 A C 0.232 177.839 177.584 0.038 0.000 1.084 147 A CA -0.099 51.964 52.037 0.044 0.000 0.781 147 A CB 0.554 19.583 19.000 0.049 0.000 1.019 147 A HN 0.778 nan 8.150 nan 0.000 0.490 148 G N 0.536 109.360 108.800 0.039 0.000 2.343 148 G HA2 0.453 4.413 3.960 -0.000 0.000 0.319 148 G HA3 0.453 4.413 3.960 -0.000 0.000 0.319 148 G C 0.545 175.467 174.900 0.037 0.000 1.126 148 G CA -0.368 44.750 45.100 0.031 0.000 0.889 148 G HN 0.904 nan 8.290 nan 0.000 0.457 149 L N 1.932 123.168 121.223 0.021 0.000 2.046 149 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 149 L C 2.449 179.336 176.870 0.028 0.000 1.077 149 L CA 2.739 57.589 54.840 0.017 0.000 0.747 149 L CB -0.322 41.712 42.059 -0.041 0.000 0.896 149 L HN 0.681 nan 8.230 nan 0.000 0.432 150 D N -1.523 118.881 120.400 0.006 0.000 2.117 150 D HA -0.228 4.412 4.640 -0.000 0.000 0.197 150 D C 1.555 177.915 176.300 0.101 0.000 0.987 150 D CA 1.569 55.590 54.000 0.036 0.000 0.829 150 D CB -0.787 40.015 40.800 0.003 0.000 0.961 150 D HN 0.366 nan 8.370 nan 0.000 0.460 151 D N 0.020 120.464 120.400 0.075 0.000 2.144 151 D HA -0.059 4.581 4.640 -0.000 0.000 0.200 151 D C 2.236 178.585 176.300 0.082 0.000 0.978 151 D CA 0.396 54.443 54.000 0.078 0.000 0.833 151 D CB -0.176 40.663 40.800 0.064 0.000 0.961 151 D HN 0.168 nan 8.370 nan 0.000 0.470 152 L N -0.035 121.241 121.223 0.087 0.000 2.109 152 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 152 L C 2.267 179.188 176.870 0.085 0.000 1.086 152 L CA 1.048 55.938 54.840 0.083 0.000 0.760 152 L CB -0.863 41.250 42.059 0.089 0.000 0.910 152 L HN 0.072 nan 8.230 nan 0.000 0.437 153 Y N 0.237 120.554 120.300 0.029 0.000 2.165 153 Y HA -0.312 4.238 4.550 -0.000 0.000 0.286 153 Y C 2.510 178.435 175.900 0.042 0.000 1.155 153 Y CA 2.279 60.400 58.100 0.036 0.000 1.164 153 Y CB -0.543 37.905 38.460 -0.020 0.000 0.978 153 Y HN 0.132 nan 8.280 nan 0.000 0.513 154 T N 0.643 115.217 114.554 0.034 0.000 2.746 154 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 154 T C 2.106 176.771 174.700 -0.058 0.000 1.039 154 T CA 1.451 63.541 62.100 -0.016 0.000 1.142 154 T CB -0.770 68.145 68.868 0.079 0.000 0.866 154 T HN 0.506 nan 8.240 nan 0.000 0.444 155 A N 1.268 124.078 122.820 -0.017 0.000 1.972 155 A HA 0.109 4.429 4.320 -0.000 0.000 0.219 155 A C 2.589 180.152 177.584 -0.034 0.000 1.169 155 A CA 1.819 53.854 52.037 -0.004 0.000 0.635 155 A CB -1.249 17.766 19.000 0.025 0.000 0.810 155 A HN 0.517 nan 8.150 nan 0.000 0.446 156 G N -0.649 108.095 108.800 -0.093 0.000 2.402 156 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.216 156 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.216 156 G C 1.496 176.316 174.900 -0.132 0.000 1.162 156 G CA 1.103 46.140 45.100 -0.105 0.000 0.777 156 G HN 0.296 nan 8.290 nan 0.000 0.539 157 V N 0.987 120.752 119.914 -0.249 0.000 2.287 157 V HA -0.161 3.959 4.120 -0.000 0.000 0.248 157 V C 2.934 179.037 176.094 0.015 0.000 1.053 157 V CA 1.593 63.804 62.300 -0.148 0.000 1.027 157 V CB -0.453 31.251 31.823 -0.197 0.000 0.646 157 V HN 0.344 nan 8.190 nan 0.000 0.447 158 L N -0.105 121.132 121.223 0.024 0.000 2.046 158 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 158 L C 2.728 179.663 176.870 0.108 0.000 1.077 158 L CA 1.611 56.509 54.840 0.098 0.000 0.747 158 L CB -0.809 41.289 42.059 0.065 0.000 0.896 158 L HN 0.360 nan 8.230 nan 0.000 0.432 159 A N -0.104 122.750 122.820 0.056 0.000 1.902 159 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 159 A C 2.191 179.813 177.584 0.064 0.000 1.181 159 A CA 1.960 54.027 52.037 0.051 0.000 0.623 159 A CB -0.504 18.514 19.000 0.030 0.000 0.818 159 A HN 0.403 nan 8.150 nan 0.000 0.443 160 E N -1.323 118.918 120.200 0.068 0.000 2.051 160 E HA -0.224 4.126 4.350 -0.000 0.000 0.192 160 E C 1.806 178.492 176.600 0.142 0.000 0.991 160 E CA 1.674 58.123 56.400 0.082 0.000 0.799 160 E CB -0.462 29.276 29.700 0.063 0.000 0.748 160 E HN 0.651 nan 8.360 nan 0.000 0.449 161 Y N 0.392 120.714 120.300 0.037 0.000 2.200 161 Y HA -0.081 4.469 4.550 -0.000 0.000 0.290 161 Y C 1.835 177.777 175.900 0.071 0.000 1.137 161 Y CA 1.477 59.610 58.100 0.054 0.000 1.163 161 Y CB -0.173 38.291 38.460 0.006 0.000 0.988 161 Y HN 0.059 nan 8.280 nan 0.000 0.518 162 L N -0.846 120.409 121.223 0.054 0.000 2.127 162 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 162 L C 2.508 179.331 176.870 -0.078 0.000 1.089 162 L CA 1.383 56.197 54.840 -0.043 0.000 0.757 162 L CB -0.926 41.143 42.059 0.017 0.000 0.899 162 L HN 0.372 nan 8.230 nan 0.000 0.434 163 G N -1.283 107.507 108.800 -0.017 0.000 2.650 163 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.214 163 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.214 163 G C 1.307 176.205 174.900 -0.004 0.000 1.136 163 G CA 0.000 45.093 45.100 -0.012 0.000 0.789 163 G HN 0.340 nan 8.290 nan 0.000 0.536 164 F N 0.776 120.621 119.950 -0.175 0.000 2.446 164 F HA 0.333 4.860 4.527 -0.000 0.000 0.292 164 F C 2.096 177.736 175.800 -0.268 0.000 1.096 164 F CA 0.205 58.081 58.000 -0.206 0.000 1.438 164 F CB -0.046 38.814 39.000 -0.234 0.000 1.107 164 F HN -0.010 nan 8.300 nan 0.000 0.546 165 L N 0.014 120.852 121.223 -0.641 0.000 2.201 165 L HA 0.149 4.489 4.340 -0.000 0.000 0.212 165 L C 1.228 177.842 176.870 -0.428 0.000 1.105 165 L CA 0.873 55.326 54.840 -0.646 0.000 0.775 165 L CB -1.039 40.737 42.059 -0.472 0.000 0.913 165 L HN 0.394 nan 8.230 nan 0.000 0.440 166 G N -1.168 107.452 108.800 -0.301 0.000 2.488 166 G HA2 0.235 4.195 3.960 -0.000 0.000 0.301 166 G HA3 0.235 4.195 3.960 -0.000 0.000 0.301 166 G C -1.517 173.305 174.900 -0.130 0.000 1.339 166 G CA -0.754 44.227 45.100 -0.199 0.000 0.803 166 G HN -0.029 nan 8.290 nan 0.000 0.482 167 E N -0.601 119.544 120.200 -0.091 0.000 2.354 167 E HA 0.448 4.798 4.350 -0.000 0.000 0.269 167 E C 0.022 176.597 176.600 -0.043 0.000 1.036 167 E CA -0.346 56.020 56.400 -0.058 0.000 0.876 167 E CB 1.939 31.612 29.700 -0.045 0.000 1.009 167 E HN 0.707 nan 8.360 nan 0.000 0.416 168 V N -0.493 119.404 119.914 -0.027 0.000 3.007 168 V HA 0.554 4.674 4.120 -0.000 0.000 0.311 168 V C -1.018 175.074 176.094 -0.004 0.000 1.120 168 V CA -1.104 61.188 62.300 -0.014 0.000 0.980 168 V CB 2.152 33.970 31.823 -0.009 0.000 1.033 168 V HN 0.520 nan 8.190 nan 0.000 0.429 169 E N 3.997 124.198 120.200 0.001 0.000 2.207 169 E HA 0.516 4.866 4.350 -0.000 0.000 0.250 169 E C -2.803 173.804 176.600 0.012 0.000 0.890 169 E CA -1.590 54.813 56.400 0.005 0.000 0.749 169 E CB 1.967 31.670 29.700 0.004 0.000 1.193 169 E HN 0.755 nan 8.360 nan 0.000 0.423 170 P HA 0.123 nan 4.420 nan 0.000 0.278 170 P C -0.588 176.725 177.300 0.020 0.000 1.238 170 P CA -0.497 62.615 63.100 0.020 0.000 0.794 170 P CB 1.492 33.204 31.700 0.020 0.000 0.955 171 E N 1.080 121.295 120.200 0.025 0.000 2.664 171 E HA 0.237 4.587 4.350 -0.000 0.000 0.245 171 E C 0.423 177.039 176.600 0.027 0.000 1.016 171 E CA -0.284 56.130 56.400 0.024 0.000 0.963 171 E CB -0.672 29.042 29.700 0.024 0.000 1.360 171 E HN 0.098 nan 8.360 nan 0.000 0.472 172 D N -0.110 120.305 120.400 0.026 0.000 2.092 172 D HA -0.083 4.557 4.640 -0.000 0.000 0.193 172 D C 1.849 178.170 176.300 0.035 0.000 0.994 172 D CA 2.233 56.250 54.000 0.029 0.000 0.828 172 D CB -0.770 40.047 40.800 0.028 0.000 0.963 172 D HN 0.612 nan 8.370 nan 0.000 0.450 173 G N 0.463 109.287 108.800 0.039 0.000 2.440 173 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 173 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 173 G C 1.688 176.614 174.900 0.044 0.000 1.154 173 G CA 1.304 46.431 45.100 0.046 0.000 0.767 173 G HN 0.409 nan 8.290 nan 0.000 0.552 174 A N 0.763 123.607 122.820 0.041 0.000 1.902 174 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 174 A C 2.455 180.058 177.584 0.033 0.000 1.181 174 A CA 1.631 53.690 52.037 0.037 0.000 0.623 174 A CB -0.372 18.648 19.000 0.034 0.000 0.818 174 A HN 0.373 nan 8.150 nan 0.000 0.443 175 R N -0.738 119.781 120.500 0.031 0.000 2.092 175 R HA -0.058 4.282 4.340 -0.000 0.000 0.231 175 R C 2.021 178.341 176.300 0.035 0.000 1.119 175 R CA 1.320 57.438 56.100 0.030 0.000 0.970 175 R CB -0.552 29.764 30.300 0.026 0.000 0.864 175 R HN 0.395 nan 8.270 nan 0.000 0.440 176 V N 1.161 121.099 119.914 0.039 0.000 2.295 176 V HA -0.260 3.860 4.120 -0.000 0.000 0.246 176 V C 2.471 178.597 176.094 0.054 0.000 1.049 176 V CA 2.052 64.380 62.300 0.047 0.000 1.024 176 V CB -0.710 31.143 31.823 0.049 0.000 0.648 176 V HN 0.407 nan 8.190 nan 0.000 0.447 177 A N -0.496 122.352 122.820 0.047 0.000 1.933 177 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 177 A C 2.211 179.812 177.584 0.029 0.000 1.175 177 A CA 1.689 53.751 52.037 0.041 0.000 0.628 177 A CB -0.509 18.508 19.000 0.029 0.000 0.814 177 A HN 0.509 nan 8.150 nan 0.000 0.444 178 L N -0.938 120.302 121.223 0.027 0.000 2.093 178 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 178 L C 3.051 179.944 176.870 0.038 0.000 1.085 178 L CA 0.933 55.786 54.840 0.022 0.000 0.755 178 L CB -0.437 41.636 42.059 0.023 0.000 0.904 178 L HN 0.440 nan 8.230 nan 0.000 0.435 179 A N -0.510 122.338 122.820 0.047 0.000 1.930 179 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 179 A C 2.310 179.946 177.584 0.088 0.000 1.175 179 A CA 1.449 53.517 52.037 0.053 0.000 0.627 179 A CB -0.651 18.377 19.000 0.046 0.000 0.815 179 A HN 0.188 nan 8.150 nan 0.000 0.443 180 V N 0.685 120.675 119.914 0.127 0.000 2.358 180 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 180 V C 2.619 178.917 176.094 0.341 0.000 1.047 180 V CA 2.222 64.668 62.300 0.244 0.000 1.035 180 V CB -0.592 31.371 31.823 0.232 0.000 0.658 180 V HN 0.628 nan 8.190 nan 0.000 0.452 181 K N 0.675 121.176 120.400 0.169 0.000 2.057 181 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 181 K C 2.264 178.986 176.600 0.204 0.000 1.049 181 K CA 1.607 57.962 56.287 0.113 0.000 0.931 181 K CB -0.164 32.253 32.500 -0.139 0.000 0.714 181 K HN 0.375 nan 8.250 nan 0.000 0.440 182 R N -0.208 120.359 120.500 0.111 0.000 2.235 182 R HA -0.003 4.337 4.340 -0.000 0.000 0.213 182 R C 2.124 178.442 176.300 0.030 0.000 1.059 182 R CA 0.829 56.971 56.100 0.069 0.000 0.997 182 R CB -0.119 30.203 30.300 0.036 0.000 0.884 182 R HN 0.198 nan 8.270 nan 0.000 0.462 183 A N -0.090 122.731 122.820 0.001 0.000 2.119 183 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 183 A C -0.083 177.180 177.584 -0.535 0.000 1.152 183 A CA 0.640 52.517 52.037 -0.268 0.000 0.708 183 A CB 0.174 18.955 19.000 -0.366 0.000 0.805 183 A HN 0.224 nan 8.150 nan 0.000 0.460 184 Y N -1.549 118.826 120.300 0.125 0.000 2.445 184 Y HA 0.363 4.913 4.550 -0.000 0.000 0.332 184 Y C -2.151 173.821 175.900 0.120 0.000 1.037 184 Y CA -2.021 56.124 58.100 0.075 0.000 1.296 184 Y CB 1.313 39.757 38.460 -0.027 0.000 1.099 184 Y HN 0.059 nan 8.280 nan 0.000 0.496 185 P HA -0.131 nan 4.420 nan 0.000 0.220 185 P C -0.034 177.343 177.300 0.128 0.000 1.148 185 P CA 1.416 64.594 63.100 0.130 0.000 0.803 185 P CB 0.380 32.119 31.700 0.064 0.000 0.782 186 D N -1.212 119.243 120.400 0.091 0.000 2.349 186 D HA 0.098 4.738 4.640 -0.000 0.000 0.232 186 D C -1.584 174.669 176.300 -0.077 0.000 1.071 186 D CA -2.779 51.238 54.000 0.029 0.000 0.832 186 D CB 1.086 41.891 40.800 0.009 0.000 1.086 186 D HN -0.066 nan 8.370 nan 0.000 0.504 187 P HA -0.167 nan 4.420 nan 0.000 0.218 187 P C 1.598 178.724 177.300 -0.289 0.000 1.148 187 P CA 0.407 63.352 63.100 -0.259 0.000 0.822 187 P CB 0.391 32.127 31.700 0.061 0.000 0.784 188 L N 0.384 121.518 121.223 -0.148 0.000 2.201 188 L HA -0.090 4.250 4.340 -0.000 0.000 0.212 188 L C 2.462 179.238 176.870 -0.157 0.000 1.105 188 L CA 1.773 56.536 54.840 -0.128 0.000 0.775 188 L CB -1.159 40.857 42.059 -0.072 0.000 0.913 188 L HN -0.076 nan 8.230 nan 0.000 0.440 189 E N -0.592 119.513 120.200 -0.157 0.000 2.047 189 E HA -0.201 4.149 4.350 -0.000 0.000 0.191 189 E C 2.121 178.542 176.600 -0.298 0.000 0.987 189 E CA 1.044 57.364 56.400 -0.133 0.000 0.799 189 E CB -0.162 29.537 29.700 -0.001 0.000 0.752 189 E HN 0.574 nan 8.360 nan 0.000 0.449 190 A N 0.742 123.231 122.820 -0.552 0.000 1.877 190 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 190 A C 2.095 179.363 177.584 -0.526 0.000 1.186 190 A CA 1.220 52.715 52.037 -0.903 0.000 0.620 190 A CB -0.611 17.621 19.000 -1.280 0.000 0.822 190 A HN 0.297 nan 8.150 nan 0.000 0.443 191 L N -0.061 120.928 121.223 -0.390 0.000 2.093 191 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 191 L C 2.735 179.512 176.870 -0.156 0.000 1.085 191 L CA 2.043 56.755 54.840 -0.213 0.000 0.755 191 L CB -0.604 41.375 42.059 -0.134 0.000 0.904 191 L HN 0.296 nan 8.230 nan 0.000 0.435 192 S N -0.748 114.861 115.700 -0.151 0.000 2.423 192 S HA -0.057 4.413 4.470 -0.000 0.000 0.231 192 S C 1.828 176.372 174.600 -0.093 0.000 1.014 192 S CA 0.837 58.977 58.200 -0.100 0.000 0.965 192 S CB -0.250 62.903 63.200 -0.080 0.000 0.785 192 S HN 0.335 nan 8.310 nan 0.000 0.495 193 L N 1.811 122.957 121.223 -0.128 0.000 2.492 193 L HA 0.092 4.432 4.340 -0.000 0.000 0.223 193 L C 1.253 178.071 176.870 -0.087 0.000 1.132 193 L CA -0.095 54.687 54.840 -0.097 0.000 0.850 193 L CB -0.400 41.592 42.059 -0.112 0.000 0.966 193 L HN 0.247 nan 8.230 nan 0.000 0.454 194 S N -0.396 115.243 115.700 -0.102 0.000 2.603 194 S HA 0.341 4.810 4.470 -0.000 0.000 0.268 194 S C 1.390 175.965 174.600 -0.043 0.000 1.317 194 S CA -0.134 58.023 58.200 -0.072 0.000 1.012 194 S CB 1.862 65.017 63.200 -0.076 0.000 0.926 194 S HN 0.158 nan 8.310 nan 0.000 0.539 195 A N 2.607 125.410 122.820 -0.027 0.000 1.940 195 A HA 0.079 4.399 4.320 -0.000 0.000 0.219 195 A C 2.414 179.985 177.584 -0.021 0.000 1.176 195 A CA 1.959 53.985 52.037 -0.019 0.000 0.631 195 A CB -1.690 17.304 19.000 -0.010 0.000 0.814 195 A HN 1.413 nan 8.150 nan 0.000 0.446 196 A N -0.230 122.577 122.820 -0.022 0.000 1.902 196 A HA 0.150 4.470 4.320 -0.000 0.000 0.217 196 A C 2.510 180.078 177.584 -0.028 0.000 1.181 196 A CA 2.147 54.171 52.037 -0.022 0.000 0.623 196 A CB -0.995 17.995 19.000 -0.016 0.000 0.818 196 A HN 1.070 nan 8.150 nan 0.000 0.443 197 A N -0.259 122.540 122.820 -0.034 0.000 1.898 197 A HA -0.001 4.319 4.320 -0.000 0.000 0.216 197 A C 2.149 179.713 177.584 -0.032 0.000 1.181 197 A CA 1.410 53.425 52.037 -0.036 0.000 0.620 197 A CB -0.609 18.363 19.000 -0.048 0.000 0.819 197 A HN 0.468 nan 8.150 nan 0.000 0.442 198 L N -0.732 120.472 121.223 -0.031 0.000 2.083 198 L HA -0.208 4.132 4.340 -0.000 0.000 0.209 198 L C 3.056 179.912 176.870 -0.024 0.000 1.083 198 L CA 1.027 55.852 54.840 -0.025 0.000 0.752 198 L CB -0.568 41.478 42.059 -0.022 0.000 0.899 198 L HN 0.447 nan 8.230 nan 0.000 0.433 199 A N 0.078 122.884 122.820 -0.024 0.000 1.930 199 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 199 A C 2.250 179.817 177.584 -0.028 0.000 1.175 199 A CA 1.259 53.281 52.037 -0.024 0.000 0.627 199 A CB -0.559 18.426 19.000 -0.025 0.000 0.815 199 A HN 0.362 nan 8.150 nan 0.000 0.443 200 L N -0.877 120.328 121.223 -0.030 0.000 2.141 200 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 200 L C 2.600 179.452 176.870 -0.029 0.000 1.094 200 L CA 1.677 56.498 54.840 -0.032 0.000 0.763 200 L CB -0.399 41.639 42.059 -0.034 0.000 0.908 200 L HN 0.454 nan 8.230 nan 0.000 0.437 201 K N 0.180 120.564 120.400 -0.027 0.000 2.097 201 K HA -0.194 4.126 4.320 -0.000 0.000 0.205 201 K C 2.084 178.671 176.600 -0.022 0.000 1.050 201 K CA 1.161 57.434 56.287 -0.024 0.000 0.938 201 K CB 0.074 32.560 32.500 -0.022 0.000 0.718 201 K HN 0.342 nan 8.250 nan 0.000 0.442 202 Q N -0.030 119.757 119.800 -0.022 0.000 2.170 202 Q HA -0.115 4.225 4.340 -0.000 0.000 0.203 202 Q C 1.576 177.563 176.000 -0.022 0.000 0.976 202 Q CA 1.585 57.375 55.803 -0.020 0.000 0.858 202 Q CB 0.210 28.936 28.738 -0.020 0.000 0.907 202 Q HN 0.317 nan 8.270 nan 0.000 0.433 203 V N -4.496 115.403 119.914 -0.025 0.000 3.271 203 V HA 0.488 4.608 4.120 -0.000 0.000 0.327 203 V C 0.849 176.926 176.094 -0.027 0.000 1.389 203 V CA 0.319 62.603 62.300 -0.027 0.000 1.156 203 V CB -0.039 31.765 31.823 -0.032 0.000 1.103 203 V HN 0.327 nan 8.190 nan 0.000 0.453 204 G N 1.386 110.171 108.800 -0.025 0.000 2.153 204 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.252 204 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.252 204 G C 0.294 175.177 174.900 -0.028 0.000 0.994 204 G CA 0.647 45.732 45.100 -0.025 0.000 0.698 204 G HN 0.613 nan 8.290 nan 0.000 0.521 205 L N 0.848 122.052 121.223 -0.032 0.000 2.741 205 L HA 0.198 4.538 4.340 -0.000 0.000 0.237 205 L C 2.313 179.161 176.870 -0.036 0.000 1.178 205 L CA 0.477 55.294 54.840 -0.038 0.000 0.973 205 L CB 0.014 42.046 42.059 -0.045 0.000 1.255 205 L HN 0.444 nan 8.230 nan 0.000 0.498 206 E N 1.393 121.575 120.200 -0.030 0.000 2.333 206 E HA -0.196 4.154 4.350 -0.000 0.000 0.198 206 E C 1.731 178.318 176.600 -0.022 0.000 1.007 206 E CA 1.290 57.674 56.400 -0.027 0.000 0.845 206 E CB 0.083 29.769 29.700 -0.024 0.000 0.766 206 E HN 0.389 nan 8.360 nan 0.000 0.507 207 A N 1.438 124.245 122.820 -0.022 0.000 2.172 207 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 207 A C 1.519 179.099 177.584 -0.007 0.000 1.154 207 A CA 1.295 53.324 52.037 -0.013 0.000 0.701 207 A CB -0.254 18.736 19.000 -0.016 0.000 0.789 207 A HN 0.081 nan 8.150 nan 0.000 0.465 208 D N -0.411 119.973 120.400 -0.026 0.000 2.269 208 D HA -0.050 4.589 4.640 -0.000 0.000 0.208 208 D C 1.962 178.273 176.300 0.020 0.000 0.963 208 D CA 0.882 54.864 54.000 -0.030 0.000 0.864 208 D CB -0.049 40.707 40.800 -0.074 0.000 0.936 208 D HN 0.257 nan 8.370 nan 0.000 0.505 209 V N 1.504 121.421 119.914 0.005 0.000 2.295 209 V HA -0.169 3.951 4.120 -0.000 0.000 0.246 209 V C -0.633 175.471 176.094 0.018 0.000 1.049 209 V CA 1.575 63.878 62.300 0.004 0.000 1.024 209 V CB -1.384 30.427 31.823 -0.021 0.000 0.648 209 V HN 0.142 nan 8.190 nan 0.000 0.447 210 P HA -0.166 nan 4.420 nan 0.000 0.218 210 P C 1.699 179.006 177.300 0.012 0.000 1.149 210 P CA 1.326 64.429 63.100 0.004 0.000 0.817 210 P CB -0.114 31.588 31.700 0.003 0.000 0.785 211 F N 0.060 119.960 119.950 -0.084 0.000 2.134 211 F HA -0.224 4.303 4.527 -0.000 0.000 0.299 211 F C 1.915 177.641 175.800 -0.124 0.000 1.097 211 F CA 1.394 59.321 58.000 -0.121 0.000 1.264 211 F CB -0.881 38.013 39.000 -0.177 0.000 1.001 211 F HN -0.085 nan 8.300 nan 0.000 0.479 212 C N 0.327 119.729 119.300 0.169 0.000 2.432 212 C HA 0.029 4.489 4.460 -0.000 0.000 0.282 212 C C 2.945 177.957 174.990 0.035 0.000 1.388 212 C CA 0.910 59.991 59.018 0.105 0.000 1.777 212 C CB -2.047 25.739 27.740 0.077 0.000 1.882 212 C HN 0.565 nan 8.230 nan 0.000 0.520 213 A N -0.333 122.484 122.820 -0.005 0.000 2.208 213 A HA 0.025 4.345 4.320 -0.000 0.000 0.209 213 A C 0.955 178.519 177.584 -0.033 0.000 1.161 213 A CA 0.233 52.261 52.037 -0.016 0.000 0.782 213 A CB -0.294 18.681 19.000 -0.041 0.000 0.816 213 A HN 0.749 nan 8.150 nan 0.000 0.477 214 Q N -0.035 119.713 119.800 -0.086 0.000 2.364 214 Q HA 0.352 4.692 4.340 -0.000 0.000 0.267 214 Q C -0.989 174.973 176.000 -0.063 0.000 0.999 214 Q CA 0.031 55.772 55.803 -0.104 0.000 0.886 214 Q CB 1.303 29.928 28.738 -0.189 0.000 1.243 214 Q HN 0.176 nan 8.270 nan 0.000 0.415 215 V N 1.861 121.711 119.914 -0.107 0.000 2.384 215 V HA 0.446 4.566 4.120 -0.000 0.000 0.287 215 V C 0.258 176.154 176.094 -0.329 0.000 1.020 215 V CA 0.034 62.224 62.300 -0.184 0.000 0.850 215 V CB 0.932 32.662 31.823 -0.155 0.000 0.987 215 V HN 0.980 nan 8.190 nan 0.000 0.436 216 A N 4.191 126.759 122.820 -0.421 0.000 2.869 216 A HA -0.227 4.093 4.320 -0.000 0.000 0.280 216 A C 1.459 178.826 177.584 -0.362 0.000 1.458 216 A CA 1.377 53.103 52.037 -0.519 0.000 0.776 216 A CB -1.567 16.828 19.000 -1.007 0.000 1.028 216 A HN 0.995 nan 8.150 nan 0.000 0.547 217 K N 0.477 120.660 120.400 -0.363 0.000 2.243 217 K HA 0.213 4.533 4.320 -0.000 0.000 0.201 217 K C 0.808 177.159 176.600 -0.415 0.000 1.051 217 K CA 1.505 57.603 56.287 -0.316 0.000 0.970 217 K CB 0.098 32.473 32.500 -0.208 0.000 0.755 217 K HN 0.872 nan 8.250 nan 0.000 0.465 218 S N -1.236 114.063 115.700 -0.669 0.000 2.513 218 S HA 0.671 5.141 4.470 -0.000 0.000 0.299 218 S C -0.045 174.356 174.600 -0.332 0.000 1.087 218 S CA -0.449 57.418 58.200 -0.555 0.000 1.012 218 S CB 1.661 64.307 63.200 -0.923 0.000 1.044 218 S HN 0.214 nan 8.310 nan 0.000 0.485 219 A N 3.026 125.736 122.820 -0.184 0.000 2.308 219 A HA 0.632 4.952 4.320 -0.000 0.000 0.217 219 A C 0.940 178.481 177.584 -0.070 0.000 1.216 219 A CA 0.269 52.244 52.037 -0.103 0.000 0.864 219 A CB -0.497 18.470 19.000 -0.055 0.000 0.902 219 A HN 1.144 nan 8.150 nan 0.000 0.499 220 A N 0.425 123.198 122.820 -0.078 0.000 2.404 220 A HA 0.514 4.834 4.320 -0.000 0.000 0.273 220 A C -0.293 177.282 177.584 -0.014 0.000 1.144 220 A CA 0.031 52.055 52.037 -0.020 0.000 0.806 220 A CB -0.060 18.952 19.000 0.020 0.000 1.080 220 A HN 0.437 nan 8.150 nan 0.000 0.509 221 V N 6.196 126.110 119.914 -0.001 0.000 2.349 221 V HA 0.274 4.394 4.120 -0.000 0.000 0.284 221 V C -2.475 173.625 176.094 0.009 0.000 1.014 221 V CA -1.656 60.643 62.300 -0.003 0.000 0.826 221 V CB 1.430 33.252 31.823 -0.001 0.000 1.009 221 V HN 0.739 nan 8.190 nan 0.000 0.431 222 P HA 0.190 nan 4.420 nan 0.000 0.267 222 P C -0.589 176.766 177.300 0.091 0.000 1.205 222 P CA 0.173 63.272 63.100 -0.001 0.000 0.765 222 P CB 0.796 32.359 31.700 -0.228 0.000 0.828 223 V N 2.087 122.119 119.914 0.197 0.000 2.656 223 V HA 0.486 4.606 4.120 -0.000 0.000 0.307 223 V C -0.454 175.747 176.094 0.177 0.000 1.051 223 V CA -1.422 60.996 62.300 0.197 0.000 0.893 223 V CB 1.764 33.645 31.823 0.096 0.000 0.999 223 V HN 0.242 nan 8.190 nan 0.000 0.426 224 L N 4.962 126.208 121.223 0.038 0.000 2.462 224 L HA 0.513 4.853 4.340 -0.000 0.000 0.272 224 L C 1.082 177.813 176.870 -0.230 0.000 1.166 224 L CA 0.778 55.372 54.840 -0.411 0.000 0.880 224 L CB 0.404 42.220 42.059 -0.405 0.000 1.142 224 L HN 0.767 nan 8.230 nan 0.000 0.473 225 R N 3.494 123.828 120.500 -0.276 0.000 2.453 225 R HA 0.504 4.844 4.340 -0.000 0.000 0.233 225 R C 0.345 176.546 176.300 -0.166 0.000 0.895 225 R CA 0.434 56.442 56.100 -0.154 0.000 1.028 225 R CB 0.804 31.047 30.300 -0.095 0.000 1.255 225 R HN 0.846 nan 8.270 nan 0.000 0.571 226 G N 0.161 108.815 108.800 -0.244 0.000 2.325 226 G HA2 0.394 4.354 3.960 -0.000 0.000 0.295 226 G HA3 0.394 4.354 3.960 -0.000 0.000 0.295 226 G C -1.731 173.008 174.900 -0.268 0.000 1.274 226 G CA -0.794 44.183 45.100 -0.204 0.000 0.857 226 G HN 0.019 nan 8.290 nan 0.000 0.499 227 R N -1.257 119.109 120.500 -0.224 0.000 2.566 227 R HA 0.592 4.932 4.340 -0.000 0.000 0.271 227 R C -2.225 173.963 176.300 -0.187 0.000 1.071 227 R CA -0.631 55.322 56.100 -0.245 0.000 0.915 227 R CB 2.318 32.486 30.300 -0.221 0.000 1.228 227 R HN 0.938 nan 8.270 nan 0.000 0.449 228 V N 5.626 125.424 119.914 -0.193 0.000 2.443 228 V HA 0.715 4.835 4.120 -0.000 0.000 0.293 228 V C 0.521 176.626 176.094 0.018 0.000 1.021 228 V CA 0.998 63.254 62.300 -0.074 0.000 0.848 228 V CB 0.921 32.713 31.823 -0.052 0.000 0.998 228 V HN 1.106 nan 8.190 nan 0.000 0.424 229 G N 6.088 114.894 108.800 0.009 0.000 2.591 229 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.298 229 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.298 229 G C 0.483 175.389 174.900 0.009 0.000 1.195 229 G CA 0.799 45.912 45.100 0.022 0.000 0.989 229 G HN 0.824 nan 8.290 nan 0.000 0.551 230 E N 1.352 121.586 120.200 0.057 0.000 2.479 230 E HA 0.455 4.805 4.350 -0.000 0.000 0.193 230 E C 1.038 177.659 176.600 0.036 0.000 1.049 230 E CA 0.337 56.758 56.400 0.034 0.000 0.870 230 E CB 0.382 30.129 29.700 0.079 0.000 0.944 230 E HN 0.747 nan 8.360 nan 0.000 0.492 231 A N 1.496 124.352 122.820 0.059 0.000 2.274 231 A HA 0.423 4.743 4.320 -0.000 0.000 0.309 231 A C -0.157 177.320 177.584 -0.179 0.000 1.226 231 A CA -0.479 51.555 52.037 -0.005 0.000 0.853 231 A CB 0.326 19.299 19.000 -0.046 0.000 1.146 231 A HN 0.141 nan 8.150 nan 0.000 0.518 232 L N 2.864 124.025 121.223 -0.103 0.000 2.371 232 L HA 0.344 4.684 4.340 -0.000 0.000 0.272 232 L C -0.281 176.360 176.870 -0.381 0.000 1.124 232 L CA -0.010 54.675 54.840 -0.259 0.000 0.816 232 L CB 0.862 42.839 42.059 -0.137 0.000 1.129 232 L HN 0.553 nan 8.230 nan 0.000 0.448 233 I N 2.888 123.130 120.570 -0.546 0.000 2.330 233 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 233 I C -0.693 175.137 176.117 -0.479 0.000 1.001 233 I CA -0.177 60.858 61.300 -0.442 0.000 1.193 233 I CB 0.857 38.617 38.000 -0.402 0.000 1.345 233 I HN 0.319 nan 8.210 nan 0.000 0.461 234 F N 5.600 125.508 119.950 -0.069 0.000 2.480 234 F HA 0.577 5.104 4.527 -0.000 0.000 0.329 234 F C 0.312 176.094 175.800 -0.029 0.000 1.091 234 F CA -0.609 57.334 58.000 -0.094 0.000 0.972 234 F CB 1.681 40.560 39.000 -0.201 0.000 1.150 234 F HN 0.272 nan 8.300 nan 0.000 0.467 235 K N 0.769 121.259 120.400 0.151 0.000 2.433 235 K HA 0.502 4.822 4.320 -0.000 0.000 0.252 235 K C -0.968 175.687 176.600 0.091 0.000 1.015 235 K CA -1.326 55.022 56.287 0.101 0.000 0.860 235 K CB 2.622 35.157 32.500 0.058 0.000 1.359 235 K HN 0.524 nan 8.250 nan 0.000 0.452 236 R N 0.884 121.425 120.500 0.067 0.000 2.298 236 R HA 0.300 4.640 4.340 -0.000 0.000 0.310 236 R C -0.180 176.144 176.300 0.040 0.000 1.068 236 R CA -0.041 56.091 56.100 0.052 0.000 0.957 236 R CB 0.796 31.124 30.300 0.047 0.000 1.003 236 R HN 0.743 nan 8.270 nan 0.000 0.454 237 A N 0.000 122.840 122.820 0.034 0.000 2.254 237 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 237 A CA 0.000 52.050 52.037 0.023 0.000 0.836 237 A CB 0.000 19.008 19.000 0.014 0.000 0.831 237 A HN 0.000 nan 8.150 nan 0.000 0.486