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 2i2w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYQDLIRNEL NEAAETLANF LKDDANIHAI QRAAVLLADS FKAGGKVLSC DATA SEQUENCE GNGGSHCDAM HFAEELTGRY RENRPGYPAI AISDVSHISC VGNDFGFNDI DATA SEQUENCE FSRYVEAVGR EGDVLLGIST SGNSANVIKA IAAAREKGMK VITLTGKDGG DATA SEQUENCE KMAGTADIEI RVPHFGYADR IQEIHIKVIH ILIQLIEKEM VK 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 0.000 176.116 176.300 -0.306 0.000 1.140 1 M CA 0.000 55.129 55.300 -0.286 0.000 0.988 1 M CB 0.000 32.516 32.600 -0.140 0.000 1.302 2 Y N 3.101 123.398 120.300 -0.006 0.000 2.715 2 Y HA 0.234 4.784 4.550 -0.000 0.000 0.255 2 Y C 1.289 177.185 175.900 -0.006 0.000 1.139 2 Y CA -0.584 57.512 58.100 -0.007 0.000 1.151 2 Y CB 0.788 39.243 38.460 -0.010 0.000 1.201 2 Y HN 0.637 nan 8.280 nan 0.000 0.556 3 Q N 0.335 120.205 119.800 0.116 0.000 2.079 3 Q HA -0.149 4.191 4.340 -0.000 0.000 0.200 3 Q C 1.014 177.049 176.000 0.058 0.000 0.974 3 Q CA 1.375 57.222 55.803 0.073 0.000 0.840 3 Q CB -0.097 28.666 28.738 0.040 0.000 0.898 3 Q HN 0.545 nan 8.270 nan 0.000 0.430 4 D N 1.216 121.647 120.400 0.052 0.000 2.133 4 D HA -0.162 4.478 4.640 -0.000 0.000 0.195 4 D C 2.057 178.388 176.300 0.051 0.000 0.997 4 D CA 0.675 54.702 54.000 0.045 0.000 0.840 4 D CB -0.333 40.489 40.800 0.037 0.000 0.947 4 D HN 0.152 nan 8.370 nan 0.000 0.452 5 L N 0.507 121.776 121.223 0.077 0.000 1.994 5 L HA -0.177 4.163 4.340 -0.000 0.000 0.208 5 L C 2.420 179.310 176.870 0.032 0.000 1.071 5 L CA 1.039 55.918 54.840 0.065 0.000 0.745 5 L CB -0.203 41.921 42.059 0.107 0.000 0.892 5 L HN -0.007 nan 8.230 nan 0.000 0.431 6 I N -0.469 120.123 120.570 0.037 0.000 2.118 6 I HA -0.384 3.786 4.170 -0.000 0.000 0.241 6 I C 2.723 178.846 176.117 0.010 0.000 1.070 6 I CA 1.552 62.859 61.300 0.013 0.000 1.327 6 I CB -0.443 37.569 38.000 0.019 0.000 1.034 6 I HN 0.246 nan 8.210 nan 0.000 0.405 7 R N 0.517 121.028 120.500 0.019 0.000 2.096 7 R HA -0.127 4.213 4.340 -0.000 0.000 0.235 7 R C 2.130 178.440 176.300 0.016 0.000 1.127 7 R CA 1.301 57.410 56.100 0.016 0.000 0.968 7 R CB -0.369 29.942 30.300 0.019 0.000 0.861 7 R HN 0.442 nan 8.270 nan 0.000 0.440 8 N N 0.670 119.383 118.700 0.021 0.000 2.120 8 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 8 N C 1.557 177.078 175.510 0.018 0.000 1.024 8 N CA 1.077 54.141 53.050 0.024 0.000 0.852 8 N CB -0.156 38.349 38.487 0.031 0.000 1.003 8 N HN 0.192 nan 8.380 nan 0.000 0.424 9 E N 1.108 121.312 120.200 0.007 0.000 2.038 9 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 9 E C 2.299 178.890 176.600 -0.015 0.000 1.000 9 E CA 0.567 56.962 56.400 -0.008 0.000 0.803 9 E CB -0.499 29.184 29.700 -0.027 0.000 0.750 9 E HN 0.379 nan 8.360 nan 0.000 0.448 10 L N 0.724 121.940 121.223 -0.012 0.000 2.083 10 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 10 L C 2.107 178.973 176.870 -0.007 0.000 1.083 10 L CA 1.112 55.944 54.840 -0.014 0.000 0.752 10 L CB -0.461 41.593 42.059 -0.008 0.000 0.899 10 L HN 0.158 nan 8.230 nan 0.000 0.433 11 N N -0.472 118.231 118.700 0.004 0.000 2.166 11 N HA -0.239 4.501 4.740 -0.000 0.000 0.186 11 N C 1.824 177.343 175.510 0.014 0.000 1.019 11 N CA 1.014 54.071 53.050 0.012 0.000 0.856 11 N CB 0.004 38.503 38.487 0.019 0.000 0.993 11 N HN 0.351 nan 8.380 nan 0.000 0.426 12 E N 0.909 121.117 120.200 0.014 0.000 2.106 12 E HA -0.153 4.197 4.350 -0.000 0.000 0.192 12 E C 1.905 178.496 176.600 -0.016 0.000 0.984 12 E CA 0.928 57.340 56.400 0.020 0.000 0.806 12 E CB -0.017 29.704 29.700 0.035 0.000 0.750 12 E HN 0.377 nan 8.360 nan 0.000 0.458 13 A N 1.084 123.880 122.820 -0.042 0.000 1.972 13 A HA -0.064 4.256 4.320 -0.000 0.000 0.219 13 A C 2.342 179.906 177.584 -0.033 0.000 1.169 13 A CA 1.607 53.603 52.037 -0.068 0.000 0.635 13 A CB -0.589 18.372 19.000 -0.066 0.000 0.810 13 A HN 0.409 nan 8.150 nan 0.000 0.446 14 A N -0.168 122.647 122.820 -0.008 0.000 1.930 14 A HA -0.121 4.199 4.320 -0.000 0.000 0.217 14 A C 1.883 179.482 177.584 0.025 0.000 1.175 14 A CA 1.569 53.611 52.037 0.009 0.000 0.627 14 A CB -0.428 18.580 19.000 0.013 0.000 0.815 14 A HN 0.615 nan 8.150 nan 0.000 0.443 15 E N -0.672 119.546 120.200 0.030 0.000 2.106 15 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 15 E C 2.043 178.683 176.600 0.066 0.000 0.984 15 E CA 1.565 57.996 56.400 0.051 0.000 0.806 15 E CB -0.275 29.462 29.700 0.062 0.000 0.750 15 E HN 0.603 nan 8.360 nan 0.000 0.458 16 T N 1.683 116.262 114.554 0.043 0.000 2.684 16 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 16 T C 1.834 176.577 174.700 0.072 0.000 1.036 16 T CA 1.071 63.196 62.100 0.042 0.000 1.148 16 T CB -0.259 68.564 68.868 -0.075 0.000 0.863 16 T HN 0.058 nan 8.240 nan 0.000 0.436 17 L N 1.528 122.779 121.223 0.047 0.000 2.046 17 L HA 0.129 4.469 4.340 -0.000 0.000 0.208 17 L C 2.592 179.548 176.870 0.142 0.000 1.077 17 L CA 1.867 56.761 54.840 0.091 0.000 0.747 17 L CB -1.193 40.896 42.059 0.049 0.000 0.896 17 L HN 0.214 nan 8.230 nan 0.000 0.432 18 A N -0.060 122.815 122.820 0.093 0.000 1.865 18 A HA -0.245 4.075 4.320 -0.000 0.000 0.217 18 A C 2.082 179.717 177.584 0.086 0.000 1.191 18 A CA 1.962 54.045 52.037 0.077 0.000 0.623 18 A CB -0.941 18.091 19.000 0.054 0.000 0.826 18 A HN 0.622 nan 8.150 nan 0.000 0.444 19 N N -1.100 117.663 118.700 0.104 0.000 2.205 19 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 19 N C 1.391 176.981 175.510 0.133 0.000 1.015 19 N CA 1.556 54.672 53.050 0.111 0.000 0.862 19 N CB -0.592 37.973 38.487 0.129 0.000 0.986 19 N HN 0.580 nan 8.380 nan 0.000 0.429 20 F N 2.013 121.974 119.950 0.018 0.000 2.098 20 F HA -0.060 4.467 4.527 -0.000 0.000 0.294 20 F C 2.000 177.801 175.800 0.001 0.000 1.107 20 F CA 0.737 58.744 58.000 0.011 0.000 1.234 20 F CB -0.442 38.562 39.000 0.008 0.000 1.002 20 F HN -0.019 nan 8.300 nan 0.000 0.472 21 L N 0.693 121.928 121.223 0.021 0.000 2.450 21 L HA -0.076 4.263 4.340 -0.000 0.000 0.224 21 L C 2.058 178.859 176.870 -0.115 0.000 1.149 21 L CA 1.933 56.726 54.840 -0.079 0.000 0.816 21 L CB -1.399 40.676 42.059 0.027 0.000 0.932 21 L HN 0.286 nan 8.230 nan 0.000 0.449 22 K N -0.292 120.058 120.400 -0.083 0.000 2.137 22 K HA -0.081 4.239 4.320 -0.000 0.000 0.202 22 K C 0.346 176.882 176.600 -0.106 0.000 1.052 22 K CA 0.578 56.826 56.287 -0.065 0.000 0.961 22 K CB -0.374 32.113 32.500 -0.020 0.000 0.741 22 K HN 0.328 nan 8.250 nan 0.000 0.452 23 D N 2.374 122.689 120.400 -0.142 0.000 2.363 23 D HA -0.007 4.633 4.640 -0.000 0.000 0.263 23 D C -0.085 176.070 176.300 -0.241 0.000 1.258 23 D CA 0.100 54.004 54.000 -0.160 0.000 0.907 23 D CB 0.977 41.696 40.800 -0.135 0.000 1.107 23 D HN 0.075 nan 8.370 nan 0.000 0.495 24 D N 3.073 123.339 120.400 -0.223 0.000 2.172 24 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 24 D C 1.787 177.804 176.300 -0.472 0.000 0.999 24 D CA 1.732 55.505 54.000 -0.379 0.000 0.856 24 D CB -0.038 40.563 40.800 -0.333 0.000 0.934 24 D HN 0.551 nan 8.370 nan 0.000 0.453 25 A N 0.350 123.044 122.820 -0.211 0.000 1.933 25 A HA -0.208 4.112 4.320 -0.000 0.000 0.218 25 A C 1.909 179.418 177.584 -0.126 0.000 1.175 25 A CA 1.675 53.667 52.037 -0.076 0.000 0.628 25 A CB -0.744 18.248 19.000 -0.013 0.000 0.814 25 A HN 0.314 nan 8.150 nan 0.000 0.444 26 N N -0.112 118.443 118.700 -0.243 0.000 2.188 26 N HA -0.077 4.663 4.740 -0.000 0.000 0.184 26 N C 1.447 176.800 175.510 -0.261 0.000 1.018 26 N CA 1.202 54.067 53.050 -0.308 0.000 0.858 26 N CB -0.144 37.863 38.487 -0.800 0.000 0.989 26 N HN 0.341 nan 8.380 nan 0.000 0.426 27 I N 1.136 121.514 120.570 -0.320 0.000 2.202 27 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 27 I C 1.750 177.818 176.117 -0.082 0.000 1.091 27 I CA 1.631 62.800 61.300 -0.217 0.000 1.368 27 I CB -1.496 36.345 38.000 -0.265 0.000 1.058 27 I HN 0.267 nan 8.210 nan 0.000 0.410 28 H N 0.834 119.872 119.070 -0.053 0.000 2.387 28 H HA -0.054 4.502 4.556 -0.000 0.000 0.299 28 H C 2.307 177.623 175.328 -0.020 0.000 1.090 28 H CA 1.120 57.150 56.048 -0.030 0.000 1.332 28 H CB 0.070 29.814 29.762 -0.030 0.000 1.386 28 H HN 0.353 nan 8.280 nan 0.000 0.516 29 A N 0.987 123.862 122.820 0.092 0.000 1.933 29 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 29 A C 2.332 179.946 177.584 0.051 0.000 1.175 29 A CA 1.382 53.453 52.037 0.056 0.000 0.628 29 A CB -0.601 18.422 19.000 0.040 0.000 0.814 29 A HN 0.330 nan 8.150 nan 0.000 0.444 30 I N -0.746 119.859 120.570 0.059 0.000 2.202 30 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 30 I C 2.810 178.963 176.117 0.060 0.000 1.091 30 I CA 1.747 63.089 61.300 0.070 0.000 1.368 30 I CB -0.364 37.695 38.000 0.099 0.000 1.058 30 I HN 0.564 nan 8.210 nan 0.000 0.410 31 Q N 1.347 121.186 119.800 0.065 0.000 2.061 31 Q HA -0.249 4.091 4.340 -0.000 0.000 0.204 31 Q C 2.365 178.385 176.000 0.034 0.000 0.984 31 Q CA 1.715 57.552 55.803 0.056 0.000 0.846 31 Q CB -0.060 28.721 28.738 0.072 0.000 0.902 31 Q HN 0.374 nan 8.270 nan 0.000 0.421 32 R N -0.046 120.473 120.500 0.030 0.000 2.091 32 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 32 R C 2.419 178.715 176.300 -0.006 0.000 1.136 32 R CA 1.248 57.352 56.100 0.006 0.000 0.959 32 R CB -0.522 29.782 30.300 0.006 0.000 0.856 32 R HN 0.399 nan 8.270 nan 0.000 0.437 33 A N 1.254 124.075 122.820 0.001 0.000 1.865 33 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 33 A C 2.392 179.969 177.584 -0.011 0.000 1.191 33 A CA 1.967 53.997 52.037 -0.011 0.000 0.623 33 A CB -0.805 18.191 19.000 -0.007 0.000 0.826 33 A HN 0.432 nan 8.150 nan 0.000 0.444 34 A N -0.785 122.045 122.820 0.016 0.000 1.902 34 A HA 0.024 4.344 4.320 -0.000 0.000 0.217 34 A C 2.232 179.803 177.584 -0.022 0.000 1.181 34 A CA 1.778 53.832 52.037 0.028 0.000 0.623 34 A CB -0.927 18.105 19.000 0.055 0.000 0.818 34 A HN 0.429 nan 8.150 nan 0.000 0.443 35 V N -0.188 119.712 119.914 -0.023 0.000 2.343 35 V HA -0.225 3.895 4.120 -0.000 0.000 0.247 35 V C 2.485 178.529 176.094 -0.084 0.000 1.051 35 V CA 1.892 64.165 62.300 -0.044 0.000 1.036 35 V CB -0.819 30.987 31.823 -0.027 0.000 0.654 35 V HN 0.598 nan 8.190 nan 0.000 0.451 36 L N -0.366 120.805 121.223 -0.087 0.000 2.046 36 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 36 L C 2.185 178.926 176.870 -0.215 0.000 1.077 36 L CA 1.827 56.596 54.840 -0.118 0.000 0.747 36 L CB -0.577 41.431 42.059 -0.086 0.000 0.896 36 L HN 0.187 nan 8.230 nan 0.000 0.432 37 L N -0.575 120.491 121.223 -0.261 0.000 1.994 37 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 37 L C 2.638 179.005 176.870 -0.839 0.000 1.071 37 L CA 1.446 55.967 54.840 -0.531 0.000 0.745 37 L CB -0.852 41.009 42.059 -0.330 0.000 0.892 37 L HN 0.386 nan 8.230 nan 0.000 0.431 38 A N -0.785 121.782 122.820 -0.421 0.000 1.969 38 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 38 A C 1.888 179.368 177.584 -0.175 0.000 1.169 38 A CA 1.766 53.661 52.037 -0.237 0.000 0.635 38 A CB -0.433 18.521 19.000 -0.077 0.000 0.810 38 A HN 0.359 nan 8.150 nan 0.000 0.445 39 D N -0.701 119.596 120.400 -0.172 0.000 2.117 39 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 39 D C 2.310 178.550 176.300 -0.101 0.000 0.982 39 D CA 1.545 55.484 54.000 -0.101 0.000 0.828 39 D CB -0.282 40.465 40.800 -0.088 0.000 0.967 39 D HN 0.397 nan 8.370 nan 0.000 0.464 40 S N -0.471 115.115 115.700 -0.190 0.000 2.356 40 S HA -0.151 4.319 4.470 -0.000 0.000 0.223 40 S C 1.913 176.506 174.600 -0.012 0.000 1.032 40 S CA 0.794 58.902 58.200 -0.154 0.000 1.005 40 S CB -0.336 62.737 63.200 -0.213 0.000 0.867 40 S HN 0.039 nan 8.310 nan 0.000 0.449 41 F N 1.966 121.882 119.950 -0.058 0.000 2.102 41 F HA 0.080 4.607 4.527 0.000 0.000 0.298 41 F C 2.354 178.110 175.800 -0.074 0.000 1.105 41 F CA 0.933 58.885 58.000 -0.080 0.000 1.239 41 F CB -0.939 37.967 39.000 -0.158 0.000 0.991 41 F HN 0.246 nan 8.300 nan 0.000 0.474 42 K N -0.223 120.256 120.400 0.132 0.000 2.281 42 K HA -0.049 4.271 4.320 -0.000 0.000 0.203 42 K C 1.745 178.367 176.600 0.036 0.000 1.046 42 K CA 1.083 57.400 56.287 0.051 0.000 0.938 42 K CB -0.347 32.161 32.500 0.013 0.000 0.737 42 K HN 0.193 nan 8.250 nan 0.000 0.458 43 A N 0.294 123.136 122.820 0.037 0.000 2.337 43 A HA 0.281 4.601 4.320 -0.000 0.000 0.227 43 A C 1.195 178.804 177.584 0.041 0.000 1.259 43 A CA 0.549 52.601 52.037 0.025 0.000 0.870 43 A CB -0.111 18.894 19.000 0.009 0.000 0.927 43 A HN 0.363 nan 8.150 nan 0.000 0.497 44 G N -1.548 107.291 108.800 0.065 0.000 2.143 44 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.249 44 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.249 44 G C 0.681 175.636 174.900 0.092 0.000 0.981 44 G CA 0.345 45.483 45.100 0.064 0.000 0.665 44 G HN 1.345 nan 8.290 nan 0.000 0.528 45 G N -0.431 108.448 108.800 0.132 0.000 2.547 45 G HA2 0.731 4.691 3.960 -0.000 0.000 0.291 45 G HA3 0.731 4.691 3.960 -0.000 0.000 0.291 45 G C 0.046 175.117 174.900 0.285 0.000 1.211 45 G CA -0.010 45.181 45.100 0.151 0.000 0.950 45 G HN 0.946 nan 8.290 nan 0.000 0.504 46 K N -1.856 118.693 120.400 0.248 0.000 2.395 46 K HA 0.745 5.065 4.320 -0.000 0.000 0.245 46 K C -1.564 175.223 176.600 0.312 0.000 1.017 46 K CA -0.949 55.534 56.287 0.327 0.000 0.852 46 K CB 2.339 34.965 32.500 0.210 0.000 1.311 46 K HN 0.458 nan 8.250 nan 0.000 0.452 47 V N 2.387 122.533 119.914 0.386 0.000 2.555 47 V HA 0.472 4.592 4.120 -0.000 0.000 0.302 47 V C -1.279 174.960 176.094 0.241 0.000 1.038 47 V CA -0.981 61.495 62.300 0.293 0.000 0.887 47 V CB 1.251 33.311 31.823 0.394 0.000 0.991 47 V HN 0.689 nan 8.190 nan 0.000 0.434 48 L N 6.656 127.982 121.223 0.171 0.000 2.296 48 L HA 0.623 4.963 4.340 -0.000 0.000 0.286 48 L C 0.197 177.100 176.870 0.055 0.000 1.023 48 L CA -0.312 54.602 54.840 0.123 0.000 0.812 48 L CB 1.917 44.059 42.059 0.138 0.000 1.223 48 L HN 0.823 nan 8.230 nan 0.000 0.421 49 S N 1.813 117.526 115.700 0.021 0.000 2.549 49 S HA 0.813 5.283 4.470 -0.000 0.000 0.297 49 S C -0.343 174.112 174.600 -0.242 0.000 1.115 49 S CA -0.747 57.404 58.200 -0.082 0.000 1.059 49 S CB 1.794 64.994 63.200 -0.001 0.000 1.046 49 S HN 0.798 nan 8.310 nan 0.000 0.506 50 C N -0.585 118.502 119.300 -0.356 0.000 3.239 50 C HA 1.051 5.511 4.460 -0.000 0.000 0.317 50 C C 0.033 174.779 174.990 -0.406 0.000 1.310 50 C CA -0.078 58.555 59.018 -0.641 0.000 1.371 50 C CB 0.871 27.719 27.740 -1.486 0.000 1.714 50 C HN 1.499 nan 8.230 nan 0.000 0.473 51 G N 1.466 110.148 108.800 -0.197 0.000 2.579 51 G HA2 0.563 4.523 3.960 -0.000 0.000 0.292 51 G HA3 0.563 4.523 3.960 -0.000 0.000 0.292 51 G C -2.187 172.887 174.900 0.290 0.000 1.484 51 G CA -0.553 44.591 45.100 0.073 0.000 0.813 51 G HN 0.896 nan 8.290 nan 0.000 0.515 52 N N -0.264 118.589 118.700 0.255 0.000 2.466 52 N HA 0.700 5.440 4.740 -0.000 0.000 0.294 52 N C 0.902 176.494 175.510 0.137 0.000 1.129 52 N CA 0.782 53.952 53.050 0.200 0.000 0.931 52 N CB 1.829 40.395 38.487 0.131 0.000 1.193 52 N HN 1.578 nan 8.380 nan 0.000 0.500 53 G N 0.886 109.743 108.800 0.095 0.000 2.528 53 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.262 53 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.262 53 G C 0.949 175.905 174.900 0.094 0.000 1.200 53 G CA 0.271 45.410 45.100 0.064 0.000 0.951 53 G HN 0.701 nan 8.290 nan 0.000 0.566 54 G N -0.676 108.157 108.800 0.056 0.000 2.448 54 G HA2 0.100 4.060 3.960 -0.000 0.000 0.219 54 G HA3 0.100 4.060 3.960 -0.000 0.000 0.219 54 G C 1.989 176.918 174.900 0.048 0.000 1.127 54 G CA 2.042 47.165 45.100 0.039 0.000 0.766 54 G HN 1.256 nan 8.290 nan 0.000 0.552 55 S N -0.326 115.417 115.700 0.071 0.000 2.481 55 S HA -0.045 4.425 4.470 -0.000 0.000 0.231 55 S C 1.876 176.515 174.600 0.065 0.000 0.996 55 S CA 0.866 59.106 58.200 0.067 0.000 0.942 55 S CB -0.230 63.023 63.200 0.088 0.000 0.768 55 S HN 0.699 nan 8.310 nan 0.000 0.520 56 H N 0.337 119.421 119.070 0.023 0.000 2.428 56 H HA 0.051 4.606 4.556 -0.000 0.000 0.296 56 H C 2.011 177.344 175.328 0.010 0.000 1.062 56 H CA 1.170 57.227 56.048 0.015 0.000 1.350 56 H CB -0.615 29.174 29.762 0.046 0.000 1.403 56 H HN 0.325 nan 8.280 nan 0.000 0.533 57 C N 0.525 119.763 119.300 -0.104 0.000 2.440 57 C HA -0.090 4.370 4.460 -0.000 0.000 0.278 57 C C 2.210 177.152 174.990 -0.080 0.000 1.295 57 C CA 1.182 60.126 59.018 -0.124 0.000 1.738 57 C CB -0.545 27.175 27.740 -0.033 0.000 1.987 57 C HN 0.675 nan 8.230 nan 0.000 0.492 58 D N 0.810 121.179 120.400 -0.051 0.000 2.144 58 D HA -0.061 4.579 4.640 -0.000 0.000 0.200 58 D C 2.274 178.569 176.300 -0.009 0.000 0.978 58 D CA 1.543 55.533 54.000 -0.016 0.000 0.833 58 D CB -0.486 40.293 40.800 -0.035 0.000 0.961 58 D HN 0.500 nan 8.370 nan 0.000 0.470 59 A N 0.466 123.229 122.820 -0.094 0.000 1.933 59 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 59 A C 2.250 179.810 177.584 -0.041 0.000 1.175 59 A CA 1.148 53.126 52.037 -0.099 0.000 0.628 59 A CB -0.466 18.435 19.000 -0.165 0.000 0.814 59 A HN 0.138 nan 8.150 nan 0.000 0.444 60 M N -2.093 117.413 119.600 -0.157 0.000 2.099 60 M HA -0.123 4.357 4.480 -0.000 0.000 0.262 60 M C 2.282 178.595 176.300 0.021 0.000 1.067 60 M CA 1.934 57.160 55.300 -0.123 0.000 1.124 60 M CB -0.421 32.043 32.600 -0.228 0.000 1.353 60 M HN 0.683 nan 8.290 nan 0.000 0.410 61 H N -0.095 118.966 119.070 -0.015 0.000 2.357 61 H HA -0.181 4.375 4.556 -0.000 0.000 0.301 61 H C 1.699 177.082 175.328 0.092 0.000 1.082 61 H CA 1.899 57.968 56.048 0.035 0.000 1.342 61 H CB -0.236 29.562 29.762 0.060 0.000 1.389 61 H HN 0.322 nan 8.280 nan 0.000 0.511 62 F N 0.805 120.722 119.950 -0.055 0.000 2.095 62 F HA -0.160 4.367 4.527 -0.000 0.000 0.298 62 F C 2.485 178.234 175.800 -0.085 0.000 1.104 62 F CA 1.815 59.765 58.000 -0.085 0.000 1.232 62 F CB -0.945 38.035 39.000 -0.035 0.000 0.987 62 F HN 0.240 nan 8.300 nan 0.000 0.475 63 A N -0.089 122.730 122.820 -0.001 0.000 1.902 63 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 63 A C 2.163 179.636 177.584 -0.185 0.000 1.181 63 A CA 1.837 53.797 52.037 -0.127 0.000 0.623 63 A CB -0.861 18.130 19.000 -0.014 0.000 0.818 63 A HN 0.575 nan 8.150 nan 0.000 0.443 64 E N -0.614 119.492 120.200 -0.156 0.000 2.152 64 E HA -0.127 4.222 4.350 -0.000 0.000 0.192 64 E C 1.949 178.431 176.600 -0.197 0.000 0.983 64 E CA 0.768 57.079 56.400 -0.149 0.000 0.818 64 E CB -0.054 29.588 29.700 -0.098 0.000 0.758 64 E HN 0.524 nan 8.360 nan 0.000 0.467 65 E N 0.824 120.846 120.200 -0.296 0.000 2.051 65 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 65 E C 2.301 178.740 176.600 -0.269 0.000 0.991 65 E CA 0.825 57.040 56.400 -0.309 0.000 0.799 65 E CB -0.215 29.245 29.700 -0.400 0.000 0.748 65 E HN 0.297 nan 8.360 nan 0.000 0.449 66 L N 0.571 121.615 121.223 -0.299 0.000 2.046 66 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 66 L C 2.585 179.346 176.870 -0.181 0.000 1.077 66 L CA 1.358 56.071 54.840 -0.212 0.000 0.747 66 L CB -0.761 41.138 42.059 -0.268 0.000 0.896 66 L HN 0.078 nan 8.230 nan 0.000 0.432 67 T N -0.143 114.304 114.554 -0.178 0.000 2.746 67 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 67 T C 1.874 176.513 174.700 -0.103 0.000 1.039 67 T CA 1.407 63.449 62.100 -0.096 0.000 1.142 67 T CB -0.520 68.324 68.868 -0.040 0.000 0.866 67 T HN 0.574 nan 8.240 nan 0.000 0.444 68 G N 1.254 109.969 108.800 -0.142 0.000 2.432 68 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.219 68 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.219 68 G C 1.726 176.499 174.900 -0.213 0.000 1.135 68 G CA 0.283 45.300 45.100 -0.139 0.000 0.767 68 G HN 0.430 nan 8.290 nan 0.000 0.550 69 R N -1.225 119.058 120.500 -0.361 0.000 2.127 69 R HA 0.090 4.430 4.340 -0.000 0.000 0.217 69 R C 1.000 176.853 176.300 -0.746 0.000 1.074 69 R CA 0.782 56.492 56.100 -0.650 0.000 0.991 69 R CB -0.036 29.621 30.300 -1.072 0.000 0.895 69 R HN 0.525 nan 8.270 nan 0.000 0.450 70 Y N 0.308 120.519 120.300 -0.149 0.000 2.682 70 Y HA 0.232 4.782 4.550 -0.000 0.000 0.251 70 Y C 1.774 177.588 175.900 -0.144 0.000 1.172 70 Y CA -0.646 57.356 58.100 -0.163 0.000 1.186 70 Y CB 0.389 38.691 38.460 -0.264 0.000 1.216 70 Y HN -0.037 nan 8.280 nan 0.000 0.540 71 R N 0.768 121.242 120.500 -0.042 0.000 2.153 71 R HA -0.019 4.321 4.340 -0.000 0.000 0.218 71 R C 0.260 176.535 176.300 -0.041 0.000 1.072 71 R CA 0.527 56.605 56.100 -0.037 0.000 0.990 71 R CB -0.219 30.071 30.300 -0.017 0.000 0.889 71 R HN 0.305 nan 8.270 nan 0.000 0.452 72 E N 2.039 122.216 120.200 -0.037 0.000 2.414 72 E HA -0.054 4.296 4.350 -0.000 0.000 0.263 72 E C -0.272 176.316 176.600 -0.020 0.000 1.000 72 E CA 0.191 56.572 56.400 -0.031 0.000 0.914 72 E CB 0.353 30.035 29.700 -0.030 0.000 0.948 72 E HN 0.339 nan 8.360 nan 0.000 0.444 73 N N 2.058 120.743 118.700 -0.025 0.000 2.678 73 N HA -0.267 4.473 4.740 -0.000 0.000 0.250 73 N C -0.398 175.099 175.510 -0.022 0.000 1.136 73 N CA 1.062 54.100 53.050 -0.019 0.000 0.757 73 N CB -0.953 37.529 38.487 -0.009 0.000 1.135 73 N HN 0.483 nan 8.380 nan 0.000 0.565 74 R N 0.623 121.102 120.500 -0.034 0.000 2.621 74 R HA 0.427 4.767 4.340 -0.000 0.000 0.292 74 R C -2.407 173.850 176.300 -0.071 0.000 0.969 74 R CA -1.326 54.748 56.100 -0.043 0.000 0.887 74 R CB 1.605 31.881 30.300 -0.040 0.000 1.180 74 R HN -0.184 nan 8.270 nan 0.000 0.450 75 P HA 0.185 nan 4.420 nan 0.000 0.270 75 P C 0.067 177.287 177.300 -0.134 0.000 1.223 75 P CA 0.424 63.469 63.100 -0.092 0.000 0.785 75 P CB 0.727 32.392 31.700 -0.058 0.000 0.923 76 G N 0.493 109.165 108.800 -0.213 0.000 2.569 76 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.259 76 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.259 76 G C -1.205 173.449 174.900 -0.411 0.000 1.263 76 G CA -0.422 44.515 45.100 -0.272 0.000 0.928 76 G HN 0.502 nan 8.290 nan 0.000 0.572 77 Y N 0.213 120.503 120.300 -0.017 0.000 2.391 77 Y HA 0.488 5.038 4.550 -0.000 0.000 0.341 77 Y C -1.437 174.424 175.900 -0.065 0.000 0.965 77 Y CA -1.524 56.553 58.100 -0.039 0.000 1.067 77 Y CB 2.532 40.986 38.460 -0.010 0.000 1.199 77 Y HN 0.301 nan 8.280 nan 0.000 0.450 78 P HA -0.014 nan 4.420 nan 0.000 0.221 78 P C -0.477 176.771 177.300 -0.088 0.000 1.150 78 P CA 0.979 63.925 63.100 -0.256 0.000 0.800 78 P CB 0.578 31.943 31.700 -0.559 0.000 0.787 79 A N -0.814 122.001 122.820 -0.008 0.000 2.547 79 A HA 0.696 5.016 4.320 -0.000 0.000 0.297 79 A C -1.353 176.242 177.584 0.019 0.000 1.056 79 A CA -0.458 51.609 52.037 0.050 0.000 0.688 79 A CB 0.983 19.950 19.000 -0.055 0.000 1.282 79 A HN -0.094 nan 8.150 nan 0.000 0.400 80 I N 1.309 121.914 120.570 0.060 0.000 2.569 80 I HA 0.557 4.727 4.170 -0.000 0.000 0.290 80 I C 0.337 176.438 176.117 -0.027 0.000 1.088 80 I CA -0.745 60.547 61.300 -0.013 0.000 1.047 80 I CB 2.248 40.289 38.000 0.069 0.000 1.237 80 I HN 0.799 nan 8.210 nan 0.000 0.421 81 A N 7.431 130.199 122.820 -0.086 0.000 2.302 81 A HA 0.606 4.926 4.320 -0.000 0.000 0.295 81 A C -0.096 177.370 177.584 -0.197 0.000 1.235 81 A CA -0.368 51.602 52.037 -0.111 0.000 0.876 81 A CB -0.008 18.924 19.000 -0.112 0.000 1.133 81 A HN 0.665 nan 8.150 nan 0.000 0.533 82 I N 2.917 123.314 120.570 -0.288 0.000 2.710 82 I HA 0.127 4.297 4.170 -0.000 0.000 0.286 82 I C 0.998 176.985 176.117 -0.217 0.000 1.181 82 I CA 0.580 61.582 61.300 -0.497 0.000 1.430 82 I CB 0.609 38.365 38.000 -0.407 0.000 1.367 82 I HN 0.789 nan 8.210 nan 0.000 0.577 83 S N 3.160 118.693 115.700 -0.278 0.000 2.667 83 S HA 0.299 4.769 4.470 -0.000 0.000 0.292 83 S C -0.536 174.023 174.600 -0.069 0.000 1.126 83 S CA -0.995 57.157 58.200 -0.079 0.000 0.881 83 S CB 1.956 65.133 63.200 -0.038 0.000 1.132 83 S HN 0.579 nan 8.310 nan 0.000 0.492 84 D N 1.642 122.007 120.400 -0.057 0.000 2.671 84 D HA 0.141 4.781 4.640 -0.000 0.000 0.228 84 D C 1.652 177.852 176.300 -0.168 0.000 1.102 84 D CA -0.157 53.804 54.000 -0.066 0.000 1.044 84 D CB -0.347 40.425 40.800 -0.047 0.000 1.113 84 D HN 0.529 nan 8.370 nan 0.000 0.480 85 V N 0.848 120.696 119.914 -0.110 0.000 2.380 85 V HA -0.216 3.904 4.120 -0.000 0.000 0.251 85 V C 1.710 177.620 176.094 -0.306 0.000 1.063 85 V CA 2.099 64.302 62.300 -0.161 0.000 1.055 85 V CB -0.998 30.841 31.823 0.026 0.000 0.657 85 V HN 0.469 nan 8.190 nan 0.000 0.455 86 S N -1.546 114.043 115.700 -0.184 0.000 2.577 86 S HA 0.142 4.612 4.470 -0.000 0.000 0.219 86 S C 0.654 175.219 174.600 -0.057 0.000 0.962 86 S CA 0.338 58.469 58.200 -0.114 0.000 0.921 86 S CB -0.970 62.227 63.200 -0.006 0.000 0.789 86 S HN 0.852 nan 8.310 nan 0.000 0.497 87 H N -0.336 118.746 119.070 0.021 0.000 2.862 87 H HA -0.126 4.430 4.556 -0.000 0.000 0.290 87 H C 0.736 176.065 175.328 0.001 0.000 1.211 87 H CA 0.707 56.758 56.048 0.006 0.000 1.140 87 H CB -2.280 27.487 29.762 0.008 0.000 1.341 87 H HN 0.461 nan 8.280 nan 0.000 0.392 88 I N 0.002 120.617 120.570 0.075 0.000 2.286 88 I HA -0.232 3.938 4.170 -0.000 0.000 0.248 88 I C 2.309 178.446 176.117 0.032 0.000 1.115 88 I CA 1.787 63.114 61.300 0.044 0.000 1.392 88 I CB -0.234 37.777 38.000 0.018 0.000 1.065 88 I HN 0.494 nan 8.210 nan 0.000 0.418 89 S N -0.731 114.981 115.700 0.020 0.000 2.660 89 S HA -0.060 4.410 4.470 -0.000 0.000 0.228 89 S C 1.345 175.953 174.600 0.014 0.000 0.966 89 S CA 0.051 58.254 58.200 0.004 0.000 0.940 89 S CB -0.981 62.201 63.200 -0.031 0.000 0.773 89 S HN 0.430 nan 8.310 nan 0.000 0.535 90 C N 1.908 121.230 119.300 0.037 0.000 2.454 90 C HA 0.320 4.780 4.460 -0.000 0.000 0.321 90 C C 1.921 176.916 174.990 0.008 0.000 1.299 90 C CA -0.091 58.938 59.018 0.018 0.000 1.683 90 C CB -1.679 26.071 27.740 0.017 0.000 1.772 90 C HN 0.723 nan 8.230 nan 0.000 0.596 91 V N -1.615 118.307 119.914 0.012 0.000 3.621 91 V HA 0.549 4.669 4.120 -0.000 0.000 0.285 91 V C 1.105 177.203 176.094 0.006 0.000 1.346 91 V CA 0.490 62.797 62.300 0.011 0.000 1.104 91 V CB -1.234 30.600 31.823 0.018 0.000 0.913 91 V HN 0.606 nan 8.190 nan 0.000 0.432 92 G N 1.397 110.194 108.800 -0.004 0.000 2.693 92 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.226 92 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.226 92 G C -0.015 174.875 174.900 -0.017 0.000 1.354 92 G CA 0.021 45.110 45.100 -0.018 0.000 0.873 92 G HN 1.116 nan 8.290 nan 0.000 0.562 93 N N -0.477 118.198 118.700 -0.042 0.000 2.714 93 N HA -0.177 4.563 4.740 -0.000 0.000 0.252 93 N C -0.429 175.024 175.510 -0.095 0.000 1.014 93 N CA 1.259 54.281 53.050 -0.046 0.000 0.735 93 N CB -0.450 38.123 38.487 0.143 0.000 0.924 93 N HN 0.869 nan 8.380 nan 0.000 0.540 94 D N -0.219 120.065 120.400 -0.193 0.000 2.352 94 D HA 0.135 4.775 4.640 -0.000 0.000 0.245 94 D C 0.070 176.217 176.300 -0.255 0.000 1.224 94 D CA -0.136 53.787 54.000 -0.129 0.000 0.879 94 D CB 0.181 40.922 40.800 -0.099 0.000 1.057 94 D HN 0.197 nan 8.370 nan 0.000 0.491 95 F N 1.591 121.561 119.950 0.033 0.000 2.732 95 F HA 0.263 4.790 4.527 -0.000 0.000 0.303 95 F C 2.144 177.971 175.800 0.045 0.000 1.110 95 F CA 0.205 58.236 58.000 0.052 0.000 1.355 95 F CB 0.420 39.470 39.000 0.083 0.000 1.081 95 F HN 0.625 nan 8.300 nan 0.000 0.565 96 G N 0.284 109.149 108.800 0.110 0.000 2.199 96 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.254 96 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.254 96 G C 0.244 175.155 174.900 0.018 0.000 0.982 96 G CA -0.352 44.760 45.100 0.019 0.000 0.632 96 G HN 0.353 nan 8.290 nan 0.000 0.529 97 F N 2.998 122.964 119.950 0.026 0.000 2.384 97 F HA 0.526 5.053 4.527 -0.000 0.000 0.359 97 F C 0.427 176.211 175.800 -0.026 0.000 1.143 97 F CA -0.199 57.805 58.000 0.007 0.000 1.216 97 F CB 0.028 39.046 39.000 0.031 0.000 1.512 97 F HN 0.495 nan 8.300 nan 0.000 0.573 98 N N 0.888 119.665 118.700 0.130 0.000 3.179 98 N HA 0.244 4.984 4.740 -0.000 0.000 0.250 98 N C -1.634 173.861 175.510 -0.026 0.000 1.507 98 N CA -0.870 52.222 53.050 0.070 0.000 0.883 98 N CB 0.811 39.289 38.487 -0.016 0.000 1.435 98 N HN -0.004 nan 8.380 nan 0.000 0.532 99 D N -0.234 120.161 120.400 -0.008 0.000 2.643 99 D HA 0.338 4.978 4.640 -0.000 0.000 0.244 99 D C 0.849 177.152 176.300 0.005 0.000 1.257 99 D CA -0.100 53.904 54.000 0.005 0.000 0.831 99 D CB 0.037 40.863 40.800 0.043 0.000 1.043 99 D HN 0.514 nan 8.370 nan 0.000 0.488 100 I N -0.331 120.185 120.570 -0.089 0.000 2.226 100 I HA -0.219 3.951 4.170 -0.000 0.000 0.245 100 I C 1.951 178.187 176.117 0.197 0.000 1.100 100 I CA 1.270 62.555 61.300 -0.024 0.000 1.374 100 I CB -0.114 37.779 38.000 -0.179 0.000 1.057 100 I HN 0.039 nan 8.210 nan 0.000 0.413 101 F N 0.447 120.424 119.950 0.045 0.000 2.179 101 F HA -0.151 4.376 4.527 -0.000 0.000 0.292 101 F C 2.931 178.788 175.800 0.095 0.000 1.089 101 F CA 0.712 58.748 58.000 0.060 0.000 1.295 101 F CB -0.449 38.566 39.000 0.024 0.000 1.041 101 F HN 0.100 nan 8.300 nan 0.000 0.487 102 S N 0.678 116.519 115.700 0.234 0.000 2.383 102 S HA -0.163 4.307 4.470 -0.000 0.000 0.227 102 S C 1.821 176.503 174.600 0.137 0.000 1.026 102 S CA 0.632 58.924 58.200 0.153 0.000 0.981 102 S CB -0.632 62.621 63.200 0.089 0.000 0.818 102 S HN 0.299 nan 8.310 nan 0.000 0.472 103 R N -0.377 120.206 120.500 0.138 0.000 2.091 103 R HA -0.086 4.254 4.340 -0.000 0.000 0.238 103 R C 2.242 178.621 176.300 0.131 0.000 1.136 103 R CA 1.804 57.974 56.100 0.116 0.000 0.959 103 R CB -0.509 29.855 30.300 0.106 0.000 0.856 103 R HN 0.568 nan 8.270 nan 0.000 0.437 104 Y N 0.467 120.817 120.300 0.084 0.000 2.200 104 Y HA -0.183 4.366 4.550 -0.000 0.000 0.290 104 Y C 2.103 178.041 175.900 0.063 0.000 1.137 104 Y CA 1.171 59.316 58.100 0.076 0.000 1.163 104 Y CB -0.022 38.498 38.460 0.099 0.000 0.988 104 Y HN -0.212 nan 8.280 nan 0.000 0.518 105 V N 0.357 120.387 119.914 0.194 0.000 2.343 105 V HA -0.314 3.806 4.120 -0.000 0.000 0.247 105 V C 2.023 178.131 176.094 0.024 0.000 1.051 105 V CA 2.330 64.694 62.300 0.108 0.000 1.036 105 V CB -0.571 31.320 31.823 0.114 0.000 0.654 105 V HN 0.414 nan 8.190 nan 0.000 0.451 106 E N 0.218 120.434 120.200 0.026 0.000 2.110 106 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 106 E C 2.224 178.797 176.600 -0.044 0.000 0.988 106 E CA 1.349 57.749 56.400 0.000 0.000 0.804 106 E CB -0.307 29.403 29.700 0.016 0.000 0.745 106 E HN 0.617 nan 8.360 nan 0.000 0.458 107 A N 0.530 123.290 122.820 -0.100 0.000 2.021 107 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 107 A C 2.159 179.632 177.584 -0.185 0.000 1.163 107 A CA 1.238 53.187 52.037 -0.148 0.000 0.676 107 A CB 0.150 19.030 19.000 -0.199 0.000 0.818 107 A HN 0.243 nan 8.150 nan 0.000 0.453 108 V N -4.365 115.415 119.914 -0.223 0.000 3.426 108 V HA 0.448 4.568 4.120 -0.000 0.000 0.271 108 V C 1.021 177.080 176.094 -0.059 0.000 1.530 108 V CA 0.402 62.597 62.300 -0.174 0.000 1.021 108 V CB -0.714 30.925 31.823 -0.307 0.000 0.824 108 V HN 0.405 nan 8.190 nan 0.000 0.432 109 G N 1.258 110.039 108.800 -0.031 0.000 2.554 109 G HA2 0.542 4.502 3.960 -0.000 0.000 0.238 109 G HA3 0.542 4.502 3.960 -0.000 0.000 0.238 109 G C -0.271 174.638 174.900 0.014 0.000 1.259 109 G CA -0.284 44.828 45.100 0.020 0.000 0.843 109 G HN 0.614 nan 8.290 nan 0.000 0.582 110 R N -0.029 120.487 120.500 0.027 0.000 2.836 110 R HA 0.299 4.639 4.340 -0.000 0.000 0.269 110 R C -0.571 175.743 176.300 0.023 0.000 1.010 110 R CA -0.934 55.179 56.100 0.021 0.000 0.930 110 R CB 2.042 32.357 30.300 0.024 0.000 1.218 110 R HN 0.668 nan 8.270 nan 0.000 0.473 111 E N 0.197 120.407 120.200 0.016 0.000 2.414 111 E HA 0.119 4.469 4.350 -0.000 0.000 0.263 111 E C 0.475 177.084 176.600 0.015 0.000 1.000 111 E CA 1.380 57.788 56.400 0.013 0.000 0.914 111 E CB 0.471 30.177 29.700 0.009 0.000 0.948 111 E HN 0.770 nan 8.360 nan 0.000 0.444 112 G N 4.052 112.859 108.800 0.011 0.000 2.254 112 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.225 112 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.225 112 G C 0.016 174.927 174.900 0.018 0.000 1.003 112 G CA 0.123 45.230 45.100 0.011 0.000 0.622 112 G HN 0.616 nan 8.290 nan 0.000 0.507 113 D N -0.042 120.378 120.400 0.032 0.000 2.383 113 D HA 0.581 5.221 4.640 -0.000 0.000 0.248 113 D C 0.448 176.767 176.300 0.032 0.000 1.170 113 D CA 0.017 54.049 54.000 0.053 0.000 0.977 113 D CB 1.679 42.522 40.800 0.073 0.000 1.120 113 D HN 0.257 nan 8.370 nan 0.000 0.481 114 V N 1.240 121.181 119.914 0.046 0.000 2.604 114 V HA 0.322 4.442 4.120 -0.000 0.000 0.305 114 V C -0.444 175.675 176.094 0.043 0.000 1.043 114 V CA -0.912 61.399 62.300 0.020 0.000 0.888 114 V CB 1.867 33.676 31.823 -0.023 0.000 0.995 114 V HN 0.283 nan 8.190 nan 0.000 0.429 115 L N 5.301 126.533 121.223 0.014 0.000 2.295 115 L HA 0.677 5.017 4.340 -0.000 0.000 0.285 115 L C -0.800 176.042 176.870 -0.046 0.000 1.035 115 L CA -0.283 54.557 54.840 0.001 0.000 0.806 115 L CB 1.418 43.476 42.059 -0.001 0.000 1.214 115 L HN 0.652 nan 8.230 nan 0.000 0.426 116 L N 5.438 126.610 121.223 -0.085 0.000 2.295 116 L HA 0.788 5.127 4.340 -0.000 0.000 0.281 116 L C -0.064 176.686 176.870 -0.199 0.000 1.018 116 L CA 0.063 54.791 54.840 -0.187 0.000 0.841 116 L CB 0.973 42.820 42.059 -0.354 0.000 1.218 116 L HN 0.675 nan 8.230 nan 0.000 0.424 117 G N 6.351 115.053 108.800 -0.163 0.000 2.370 117 G HA2 0.595 4.555 3.960 -0.000 0.000 0.317 117 G HA3 0.595 4.555 3.960 -0.000 0.000 0.317 117 G C -0.769 174.044 174.900 -0.146 0.000 1.162 117 G CA -0.477 44.538 45.100 -0.141 0.000 0.922 117 G HN 0.593 nan 8.290 nan 0.000 0.454 118 I N 1.489 121.977 120.570 -0.138 0.000 2.377 118 I HA 0.533 4.703 4.170 -0.000 0.000 0.293 118 I C 0.062 176.180 176.117 0.001 0.000 0.987 118 I CA -0.572 60.656 61.300 -0.119 0.000 1.185 118 I CB 2.168 40.088 38.000 -0.133 0.000 1.341 118 I HN 0.445 nan 8.210 nan 0.000 0.455 119 S N 2.818 118.548 115.700 0.049 0.000 2.545 119 S HA 0.145 4.615 4.470 -0.000 0.000 0.259 119 S C 0.637 175.310 174.600 0.122 0.000 1.092 119 S CA -0.396 57.854 58.200 0.084 0.000 1.054 119 S CB 0.909 64.142 63.200 0.055 0.000 1.146 119 S HN 0.833 nan 8.310 nan 0.000 0.447 120 T N 1.162 115.780 114.554 0.106 0.000 2.962 120 T HA -0.072 4.278 4.350 -0.000 0.000 0.270 120 T C 1.713 176.418 174.700 0.008 0.000 1.088 120 T CA 1.608 63.734 62.100 0.044 0.000 1.127 120 T CB -0.348 68.497 68.868 -0.038 0.000 0.883 120 T HN 0.747 nan 8.240 nan 0.000 0.493 121 S N 0.068 115.781 115.700 0.020 0.000 2.502 121 S HA 0.466 4.936 4.470 -0.000 0.000 0.215 121 S C 1.988 176.593 174.600 0.008 0.000 1.009 121 S CA 0.486 58.688 58.200 0.003 0.000 0.908 121 S CB -0.371 62.841 63.200 0.020 0.000 0.801 121 S HN 1.194 nan 8.310 nan 0.000 0.505 122 G N 1.863 110.676 108.800 0.021 0.000 2.162 122 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.260 122 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.260 122 G C 0.544 175.451 174.900 0.012 0.000 0.976 122 G CA 0.396 45.506 45.100 0.015 0.000 0.655 122 G HN 0.534 nan 8.290 nan 0.000 0.533 123 N N 0.162 118.872 118.700 0.017 0.000 2.184 123 N HA 0.143 4.883 4.740 -0.000 0.000 0.206 123 N C 0.650 176.156 175.510 -0.007 0.000 1.151 123 N CA 0.513 53.568 53.050 0.008 0.000 0.878 123 N CB 0.466 38.966 38.487 0.023 0.000 1.014 123 N HN 0.315 nan 8.380 nan 0.000 0.512 124 S N 1.263 116.968 115.700 0.009 0.000 2.811 124 S HA 0.040 4.510 4.470 -0.000 0.000 0.325 124 S C 1.502 176.053 174.600 -0.082 0.000 1.224 124 S CA 0.036 58.236 58.200 -0.001 0.000 1.125 124 S CB 0.857 64.090 63.200 0.055 0.000 0.867 124 S HN 0.374 nan 8.310 nan 0.000 0.512 125 A N 4.591 127.292 122.820 -0.199 0.000 1.898 125 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 125 A C 2.091 179.473 177.584 -0.336 0.000 1.181 125 A CA 1.550 53.308 52.037 -0.465 0.000 0.620 125 A CB -0.632 17.643 19.000 -1.209 0.000 0.819 125 A HN 0.859 nan 8.150 nan 0.000 0.442 126 N N 0.623 119.175 118.700 -0.246 0.000 2.223 126 N HA -0.124 4.616 4.740 -0.000 0.000 0.185 126 N C 1.235 176.786 175.510 0.069 0.000 1.016 126 N CA 2.027 54.960 53.050 -0.196 0.000 0.863 126 N CB -1.074 37.104 38.487 -0.516 0.000 0.983 126 N HN 0.257 nan 8.380 nan 0.000 0.429 127 V N 0.839 120.843 119.914 0.148 0.000 2.488 127 V HA -0.011 4.109 4.120 -0.000 0.000 0.246 127 V C 2.361 178.498 176.094 0.071 0.000 1.046 127 V CA 0.876 63.297 62.300 0.202 0.000 1.053 127 V CB -0.492 31.417 31.823 0.144 0.000 0.679 127 V HN 0.221 nan 8.190 nan 0.000 0.458 128 I N -0.161 120.407 120.570 -0.003 0.000 2.315 128 I HA -0.229 3.941 4.170 -0.000 0.000 0.248 128 I C 2.473 178.578 176.117 -0.019 0.000 1.117 128 I CA 1.551 62.835 61.300 -0.027 0.000 1.404 128 I CB -0.312 37.642 38.000 -0.075 0.000 1.071 128 I HN 0.252 nan 8.210 nan 0.000 0.419 129 K N 0.748 121.128 120.400 -0.033 0.000 2.148 129 K HA -0.068 4.252 4.320 -0.000 0.000 0.204 129 K C 2.204 178.831 176.600 0.045 0.000 1.050 129 K CA 1.281 57.564 56.287 -0.005 0.000 0.942 129 K CB -0.170 32.316 32.500 -0.022 0.000 0.724 129 K HN 0.296 nan 8.250 nan 0.000 0.446 130 A N 1.287 124.160 122.820 0.088 0.000 1.929 130 A HA -0.073 4.247 4.320 -0.000 0.000 0.216 130 A C 2.039 179.662 177.584 0.064 0.000 1.176 130 A CA 0.960 53.064 52.037 0.112 0.000 0.628 130 A CB -0.441 18.663 19.000 0.174 0.000 0.816 130 A HN 0.145 nan 8.150 nan 0.000 0.444 131 I N -0.208 120.387 120.570 0.042 0.000 2.286 131 I HA -0.271 3.898 4.170 -0.000 0.000 0.248 131 I C 2.899 179.027 176.117 0.019 0.000 1.115 131 I CA 1.029 62.342 61.300 0.021 0.000 1.392 131 I CB -0.299 37.706 38.000 0.008 0.000 1.065 131 I HN 0.366 nan 8.210 nan 0.000 0.418 132 A N 0.714 123.546 122.820 0.020 0.000 1.930 132 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 132 A C 2.544 180.143 177.584 0.024 0.000 1.175 132 A CA 1.585 53.632 52.037 0.018 0.000 0.627 132 A CB -0.653 18.357 19.000 0.015 0.000 0.815 132 A HN 0.408 nan 8.150 nan 0.000 0.443 133 A N -0.054 122.787 122.820 0.035 0.000 1.930 133 A HA 0.214 4.534 4.320 -0.000 0.000 0.217 133 A C 2.489 180.093 177.584 0.034 0.000 1.175 133 A CA 1.878 53.938 52.037 0.038 0.000 0.627 133 A CB -0.988 18.046 19.000 0.056 0.000 0.815 133 A HN 0.993 nan 8.150 nan 0.000 0.443 134 A N -0.078 122.764 122.820 0.036 0.000 1.865 134 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 134 A C 2.199 179.795 177.584 0.020 0.000 1.191 134 A CA 1.748 53.803 52.037 0.030 0.000 0.623 134 A CB -0.499 18.516 19.000 0.025 0.000 0.826 134 A HN 0.379 nan 8.150 nan 0.000 0.444 135 R N -0.385 120.125 120.500 0.016 0.000 2.091 135 R HA -0.150 4.190 4.340 -0.000 0.000 0.238 135 R C 1.954 178.261 176.300 0.011 0.000 1.136 135 R CA 1.787 57.893 56.100 0.010 0.000 0.959 135 R CB -0.972 29.334 30.300 0.009 0.000 0.856 135 R HN 0.721 nan 8.270 nan 0.000 0.437 136 E N 0.602 120.811 120.200 0.014 0.000 2.153 136 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 136 E C 1.352 177.960 176.600 0.012 0.000 0.988 136 E CA 1.032 57.440 56.400 0.013 0.000 0.811 136 E CB 0.167 29.877 29.700 0.015 0.000 0.746 136 E HN 0.008 nan 8.360 nan 0.000 0.466 137 K N -0.961 119.448 120.400 0.015 0.000 2.459 137 K HA 0.104 4.424 4.320 -0.000 0.000 0.193 137 K C 0.826 177.433 176.600 0.012 0.000 1.030 137 K CA 0.750 57.046 56.287 0.014 0.000 1.026 137 K CB 0.460 32.970 32.500 0.018 0.000 0.809 137 K HN 0.257 nan 8.250 nan 0.000 0.504 138 G N 2.118 110.924 108.800 0.010 0.000 2.198 138 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.257 138 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.257 138 G C -0.011 174.893 174.900 0.007 0.000 1.042 138 G CA 0.334 45.438 45.100 0.007 0.000 0.791 138 G HN 0.223 nan 8.290 nan 0.000 0.502 139 M N -0.028 119.578 119.600 0.009 0.000 2.423 139 M HA 0.450 4.930 4.480 -0.000 0.000 0.335 139 M C 0.779 177.080 176.300 0.000 0.000 1.177 139 M CA -0.687 54.618 55.300 0.009 0.000 1.038 139 M CB 1.368 33.980 32.600 0.021 0.000 1.641 139 M HN -0.069 nan 8.290 nan 0.000 0.455 140 K N 1.259 121.653 120.400 -0.009 0.000 2.138 140 K HA 0.577 4.897 4.320 -0.000 0.000 0.251 140 K C -0.993 175.595 176.600 -0.019 0.000 1.015 140 K CA -0.365 55.911 56.287 -0.018 0.000 0.917 140 K CB 1.290 33.772 32.500 -0.031 0.000 1.021 140 K HN 0.427 nan 8.250 nan 0.000 0.485 141 V N 2.971 122.870 119.914 -0.025 0.000 2.623 141 V HA 0.408 4.528 4.120 -0.000 0.000 0.304 141 V C -0.403 175.666 176.094 -0.043 0.000 1.054 141 V CA -0.764 61.519 62.300 -0.029 0.000 0.882 141 V CB 1.675 33.486 31.823 -0.020 0.000 1.002 141 V HN 0.567 nan 8.190 nan 0.000 0.424 142 I N 4.223 124.756 120.570 -0.062 0.000 2.433 142 I HA 0.659 4.829 4.170 -0.000 0.000 0.292 142 I C 0.043 176.096 176.117 -0.108 0.000 1.001 142 I CA -0.281 60.969 61.300 -0.082 0.000 1.119 142 I CB 2.443 40.383 38.000 -0.100 0.000 1.289 142 I HN 0.754 nan 8.210 nan 0.000 0.438 143 T N 4.470 118.963 114.554 -0.102 0.000 2.876 143 T HA 0.687 5.037 4.350 -0.000 0.000 0.289 143 T C -0.749 173.854 174.700 -0.162 0.000 1.014 143 T CA -0.835 61.191 62.100 -0.124 0.000 0.986 143 T CB 1.547 70.371 68.868 -0.072 0.000 1.021 143 T HN 0.321 nan 8.240 nan 0.000 0.458 144 L N 3.618 124.684 121.223 -0.262 0.000 2.298 144 L HA 0.645 4.985 4.340 -0.000 0.000 0.284 144 L C 0.695 177.384 176.870 -0.303 0.000 1.013 144 L CA -0.675 53.902 54.840 -0.439 0.000 0.824 144 L CB 1.468 42.978 42.059 -0.915 0.000 1.221 144 L HN 1.114 nan 8.230 nan 0.000 0.418 145 T N -0.372 114.169 114.554 -0.021 0.000 2.604 145 T HA 0.913 5.263 4.350 -0.000 0.000 0.267 145 T C -0.105 174.719 174.700 0.207 0.000 0.923 145 T CA -0.404 61.778 62.100 0.137 0.000 1.077 145 T CB 2.252 71.144 68.868 0.039 0.000 1.392 145 T HN 0.611 nan 8.240 nan 0.000 0.531 146 G N -1.269 107.555 108.800 0.039 0.000 2.749 146 G HA2 0.590 4.550 3.960 -0.000 0.000 0.300 146 G HA3 0.590 4.550 3.960 -0.000 0.000 0.300 146 G C -0.881 173.902 174.900 -0.195 0.000 1.352 146 G CA -0.495 44.558 45.100 -0.079 0.000 0.789 146 G HN 0.852 nan 8.290 nan 0.000 0.509 147 K N -0.992 119.134 120.400 -0.457 0.000 1.824 147 K HA -0.263 4.057 4.320 -0.000 0.000 0.120 147 K C 0.990 177.253 176.600 -0.562 0.000 1.268 147 K CA 2.010 57.755 56.287 -0.903 0.000 0.420 147 K CB -1.288 30.978 32.500 -0.391 0.000 0.586 147 K HN 0.776 nan 8.250 nan 0.000 0.907 148 D N 1.170 121.530 120.400 -0.066 0.000 2.328 148 D HA 0.193 4.833 4.640 -0.000 0.000 0.221 148 D C 1.182 177.513 176.300 0.053 0.000 1.072 148 D CA 1.093 55.176 54.000 0.138 0.000 0.850 148 D CB 0.222 41.165 40.800 0.239 0.000 0.922 148 D HN 0.897 nan 8.370 nan 0.000 0.516 149 G N -0.486 108.314 108.800 0.000 0.000 2.225 149 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.254 149 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.254 149 G C 1.072 175.982 174.900 0.017 0.000 0.988 149 G CA 0.494 45.601 45.100 0.012 0.000 0.625 149 G HN 1.199 nan 8.290 nan 0.000 0.527 150 G N 0.262 109.077 108.800 0.025 0.000 2.581 150 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.291 150 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.291 150 G C 0.873 175.785 174.900 0.020 0.000 1.277 150 G CA 1.316 46.431 45.100 0.025 0.000 0.959 150 G HN 1.267 nan 8.290 nan 0.000 0.554 151 K N -0.162 120.246 120.400 0.013 0.000 2.366 151 K HA 0.237 4.557 4.320 -0.000 0.000 0.198 151 K C 2.573 179.175 176.600 0.004 0.000 1.044 151 K CA 1.266 57.558 56.287 0.008 0.000 0.973 151 K CB 0.006 32.507 32.500 0.001 0.000 0.767 151 K HN 0.434 nan 8.250 nan 0.000 0.475 152 M N 1.134 120.735 119.600 0.003 0.000 2.619 152 M HA 0.062 4.542 4.480 -0.000 0.000 0.251 152 M C 0.487 176.789 176.300 0.004 0.000 1.106 152 M CA -0.074 55.226 55.300 0.000 0.000 1.086 152 M CB 0.119 32.719 32.600 -0.001 0.000 1.465 152 M HN 0.015 nan 8.290 nan 0.000 0.506 153 A N 0.916 123.742 122.820 0.011 0.000 2.566 153 A HA 0.335 4.655 4.320 -0.000 0.000 0.245 153 A C 1.450 179.041 177.584 0.011 0.000 1.056 153 A CA 0.895 52.941 52.037 0.015 0.000 0.757 153 A CB -0.772 18.242 19.000 0.023 0.000 0.979 153 A HN 0.818 nan 8.150 nan 0.000 0.508 154 G N 1.665 110.471 108.800 0.009 0.000 2.225 154 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.254 154 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.254 154 G C 1.086 175.988 174.900 0.003 0.000 0.988 154 G CA 1.225 46.329 45.100 0.007 0.000 0.625 154 G HN 2.088 nan 8.290 nan 0.000 0.527 155 T N -1.864 112.691 114.554 0.001 0.000 3.081 155 T HA 0.680 5.030 4.350 -0.000 0.000 0.250 155 T C 1.081 175.778 174.700 -0.006 0.000 1.100 155 T CA 1.458 63.557 62.100 -0.002 0.000 1.038 155 T CB 0.428 69.295 68.868 -0.001 0.000 0.962 155 T HN 1.656 nan 8.240 nan 0.000 0.516 156 A N 1.018 123.833 122.820 -0.008 0.000 2.306 156 A HA 0.530 4.850 4.320 -0.000 0.000 0.330 156 A C 0.857 178.433 177.584 -0.014 0.000 1.146 156 A CA -0.633 51.395 52.037 -0.015 0.000 0.827 156 A CB 0.776 19.762 19.000 -0.022 0.000 1.178 156 A HN 0.227 nan 8.150 nan 0.000 0.490 157 D N 0.327 120.716 120.400 -0.018 0.000 2.117 157 D HA -0.033 4.607 4.640 -0.000 0.000 0.197 157 D C 0.096 176.385 176.300 -0.017 0.000 0.987 157 D CA 1.782 55.772 54.000 -0.018 0.000 0.829 157 D CB 0.115 40.902 40.800 -0.022 0.000 0.961 157 D HN 0.504 nan 8.370 nan 0.000 0.460 158 I N 0.404 120.960 120.570 -0.022 0.000 2.534 158 I HA 0.172 4.342 4.170 -0.000 0.000 0.288 158 I C -0.541 175.562 176.117 -0.023 0.000 1.077 158 I CA -0.573 60.715 61.300 -0.019 0.000 1.051 158 I CB 2.949 40.936 38.000 -0.023 0.000 1.234 158 I HN -0.248 nan 8.210 nan 0.000 0.425 159 E N 7.365 127.559 120.200 -0.009 0.000 2.199 159 E HA 0.563 4.913 4.350 -0.000 0.000 0.265 159 E C -1.468 175.141 176.600 0.014 0.000 0.882 159 E CA -0.658 55.738 56.400 -0.008 0.000 0.759 159 E CB 1.770 31.470 29.700 0.001 0.000 1.148 159 E HN 0.532 nan 8.360 nan 0.000 0.412 160 I N 5.008 125.583 120.570 0.008 0.000 2.337 160 I HA 0.352 4.522 4.170 -0.000 0.000 0.285 160 I C 0.048 176.230 176.117 0.108 0.000 1.041 160 I CA -0.457 60.887 61.300 0.072 0.000 1.199 160 I CB 1.002 39.043 38.000 0.069 0.000 1.370 160 I HN 0.296 nan 8.210 nan 0.000 0.470 161 R N 5.973 126.572 120.500 0.164 0.000 2.387 161 R HA 0.653 4.993 4.340 -0.000 0.000 0.314 161 R C -1.443 175.004 176.300 0.245 0.000 0.958 161 R CA -0.566 55.627 56.100 0.155 0.000 0.846 161 R CB 1.719 32.069 30.300 0.083 0.000 1.147 161 R HN 0.378 nan 8.270 nan 0.000 0.447 162 V N 6.954 126.964 119.914 0.161 0.000 2.383 162 V HA 0.299 4.419 4.120 -0.000 0.000 0.275 162 V C -1.759 174.349 176.094 0.023 0.000 1.036 162 V CA -1.655 60.718 62.300 0.121 0.000 0.889 162 V CB 1.472 33.228 31.823 -0.112 0.000 0.985 162 V HN 0.787 nan 8.190 nan 0.000 0.459 163 P HA 0.077 nan 4.420 nan 0.000 0.226 163 P C -0.303 177.009 177.300 0.019 0.000 1.783 163 P CA 0.419 63.541 63.100 0.038 0.000 0.980 163 P CB -0.288 31.515 31.700 0.171 0.000 1.967 164 H N 0.705 119.588 119.070 -0.311 0.000 2.600 164 H HA 0.286 4.842 4.556 -0.000 0.000 0.357 164 H C -0.772 174.300 175.328 -0.426 0.000 1.106 164 H CA -0.683 55.256 56.048 -0.183 0.000 1.193 164 H CB 1.287 30.978 29.762 -0.118 0.000 1.594 164 H HN -0.026 nan 8.280 nan 0.000 0.526 165 F N 2.170 121.759 119.950 -0.603 0.000 2.688 165 F HA 0.253 4.780 4.527 -0.000 0.000 0.310 165 F C 1.425 176.934 175.800 -0.485 0.000 1.098 165 F CA 0.144 57.905 58.000 -0.399 0.000 1.228 165 F CB 1.141 40.006 39.000 -0.224 0.000 1.042 165 F HN 0.558 nan 8.300 nan 0.000 0.557 166 G N -0.625 107.739 108.800 -0.726 0.000 3.182 166 G HA2 0.166 4.126 3.960 -0.000 0.000 0.167 166 G HA3 0.166 4.126 3.960 -0.000 0.000 0.167 166 G C -0.650 174.166 174.900 -0.141 0.000 1.537 166 G CA -0.265 44.642 45.100 -0.321 0.000 1.046 166 G HN -0.003 nan 8.290 nan 0.000 0.580 167 Y N -0.070 120.338 120.300 0.180 0.000 2.385 167 Y HA 0.342 4.892 4.550 -0.000 0.000 0.346 167 Y C 1.885 177.854 175.900 0.115 0.000 1.270 167 Y CA 0.270 58.440 58.100 0.117 0.000 1.472 167 Y CB 0.981 39.488 38.460 0.079 0.000 1.354 167 Y HN 0.373 nan 8.280 nan 0.000 0.611 168 A N 0.473 123.428 122.820 0.225 0.000 2.015 168 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 168 A C 1.726 179.307 177.584 -0.005 0.000 1.163 168 A CA 1.635 53.716 52.037 0.074 0.000 0.646 168 A CB -0.547 18.486 19.000 0.056 0.000 0.806 168 A HN 0.863 nan 8.150 nan 0.000 0.448 169 D N -0.116 120.293 120.400 0.016 0.000 2.116 169 D HA -0.155 4.485 4.640 -0.000 0.000 0.193 169 D C 2.071 178.279 176.300 -0.153 0.000 0.998 169 D CA 1.057 55.016 54.000 -0.068 0.000 0.836 169 D CB -0.235 40.527 40.800 -0.063 0.000 0.951 169 D HN 0.166 nan 8.370 nan 0.000 0.449 170 R N 0.158 120.519 120.500 -0.232 0.000 2.115 170 R HA 0.026 4.366 4.340 -0.000 0.000 0.230 170 R C 2.496 178.579 176.300 -0.361 0.000 1.111 170 R CA 0.312 56.181 56.100 -0.386 0.000 0.976 170 R CB -0.653 29.102 30.300 -0.909 0.000 0.870 170 R HN 0.355 nan 8.270 nan 0.000 0.445 171 I N 0.625 121.007 120.570 -0.314 0.000 2.333 171 I HA -0.205 3.965 4.170 -0.000 0.000 0.246 171 I C 2.724 178.471 176.117 -0.616 0.000 1.106 171 I CA 0.808 61.861 61.300 -0.411 0.000 1.411 171 I CB -0.291 37.511 38.000 -0.329 0.000 1.082 171 I HN 0.097 nan 8.210 nan 0.000 0.420 172 Q N 1.535 121.093 119.800 -0.403 0.000 2.135 172 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 172 Q C 1.833 177.704 176.000 -0.214 0.000 0.981 172 Q CA 1.849 57.478 55.803 -0.289 0.000 0.856 172 Q CB -0.047 28.608 28.738 -0.139 0.000 0.902 172 Q HN 0.555 nan 8.270 nan 0.000 0.425 173 E N -0.164 119.909 120.200 -0.211 0.000 2.153 173 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 173 E C 1.975 178.461 176.600 -0.190 0.000 0.988 173 E CA 0.945 57.242 56.400 -0.170 0.000 0.811 173 E CB 0.070 29.679 29.700 -0.153 0.000 0.746 173 E HN 0.344 nan 8.360 nan 0.000 0.466 174 I N 0.366 120.775 120.570 -0.268 0.000 2.500 174 I HA -0.157 4.013 4.170 -0.000 0.000 0.252 174 I C 1.961 177.943 176.117 -0.225 0.000 1.142 174 I CA 1.333 62.441 61.300 -0.321 0.000 1.451 174 I CB -1.180 36.500 38.000 -0.533 0.000 1.093 174 I HN 0.254 nan 8.210 nan 0.000 0.430 175 H N 0.157 119.060 119.070 -0.279 0.000 2.352 175 H HA -0.195 4.361 4.556 -0.000 0.000 0.299 175 H C 2.169 177.365 175.328 -0.220 0.000 1.097 175 H CA 1.212 57.123 56.048 -0.227 0.000 1.311 175 H CB 0.199 29.855 29.762 -0.178 0.000 1.377 175 H HN 0.146 nan 8.280 nan 0.000 0.504 176 I N 1.567 122.076 120.570 -0.103 0.000 2.546 176 I HA -0.166 4.004 4.170 -0.000 0.000 0.255 176 I C 1.770 177.614 176.117 -0.455 0.000 1.163 176 I CA 1.280 62.410 61.300 -0.284 0.000 1.457 176 I CB -0.264 37.573 38.000 -0.271 0.000 1.092 176 I HN 0.041 nan 8.210 nan 0.000 0.434 177 K N -0.499 119.769 120.400 -0.220 0.000 2.057 177 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 177 K C 2.051 178.642 176.600 -0.015 0.000 1.050 177 K CA 1.462 57.705 56.287 -0.072 0.000 0.935 177 K CB -0.217 32.265 32.500 -0.029 0.000 0.715 177 K HN 0.214 nan 8.250 nan 0.000 0.439 178 V N 2.019 121.907 119.914 -0.044 0.000 2.343 178 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 178 V C 2.185 178.303 176.094 0.039 0.000 1.051 178 V CA 1.654 63.967 62.300 0.022 0.000 1.036 178 V CB -0.404 31.406 31.823 -0.022 0.000 0.654 178 V HN 0.279 nan 8.190 nan 0.000 0.451 179 I N -0.491 120.069 120.570 -0.016 0.000 2.226 179 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 179 I C 2.417 178.666 176.117 0.220 0.000 1.100 179 I CA 1.926 63.278 61.300 0.086 0.000 1.374 179 I CB -0.636 37.397 38.000 0.054 0.000 1.057 179 I HN 0.435 nan 8.210 nan 0.000 0.413 180 H N 0.510 119.674 119.070 0.156 0.000 2.352 180 H HA -0.163 4.393 4.556 -0.000 0.000 0.299 180 H C 2.373 177.773 175.328 0.120 0.000 1.097 180 H CA 1.426 57.560 56.048 0.143 0.000 1.311 180 H CB -0.013 29.815 29.762 0.109 0.000 1.377 180 H HN 0.304 nan 8.280 nan 0.000 0.504 181 I N 0.500 121.215 120.570 0.242 0.000 2.315 181 I HA -0.235 3.935 4.170 -0.000 0.000 0.248 181 I C 2.136 178.348 176.117 0.158 0.000 1.117 181 I CA 0.767 62.170 61.300 0.172 0.000 1.404 181 I CB -0.159 37.930 38.000 0.148 0.000 1.071 181 I HN 0.223 nan 8.210 nan 0.000 0.419 182 L N 0.493 121.820 121.223 0.174 0.000 2.012 182 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 182 L C 2.585 179.574 176.870 0.199 0.000 1.073 182 L CA 1.683 56.634 54.840 0.185 0.000 0.748 182 L CB -0.447 41.756 42.059 0.241 0.000 0.891 182 L HN 0.211 nan 8.230 nan 0.000 0.431 183 I N -0.637 120.063 120.570 0.218 0.000 2.163 183 I HA -0.342 3.828 4.170 -0.000 0.000 0.243 183 I C 2.699 178.902 176.117 0.144 0.000 1.085 183 I CA 1.399 62.800 61.300 0.169 0.000 1.347 183 I CB -0.256 37.826 38.000 0.137 0.000 1.044 183 I HN 0.361 nan 8.210 nan 0.000 0.408 184 Q N 0.254 120.133 119.800 0.131 0.000 2.124 184 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 184 Q C 2.343 178.405 176.000 0.103 0.000 0.977 184 Q CA 1.314 57.178 55.803 0.103 0.000 0.850 184 Q CB -0.116 28.676 28.738 0.090 0.000 0.901 184 Q HN 0.555 nan 8.270 nan 0.000 0.429 185 L N 0.082 121.369 121.223 0.107 0.000 2.201 185 L HA -0.123 4.217 4.340 -0.000 0.000 0.212 185 L C 2.129 179.054 176.870 0.092 0.000 1.105 185 L CA 0.688 55.582 54.840 0.089 0.000 0.775 185 L CB -0.241 41.867 42.059 0.083 0.000 0.913 185 L HN 0.252 nan 8.230 nan 0.000 0.440 186 I N -0.372 120.272 120.570 0.123 0.000 2.617 186 I HA -0.203 3.967 4.170 -0.000 0.000 0.256 186 I C 2.496 178.701 176.117 0.148 0.000 1.167 186 I CA 0.813 62.187 61.300 0.124 0.000 1.469 186 I CB -0.083 38.027 38.000 0.183 0.000 1.098 186 I HN 0.310 nan 8.210 nan 0.000 0.436 187 E N 1.290 121.599 120.200 0.183 0.000 2.152 187 E HA -0.195 4.155 4.350 -0.000 0.000 0.192 187 E C 1.991 178.669 176.600 0.130 0.000 0.983 187 E CA 0.850 57.379 56.400 0.216 0.000 0.818 187 E CB 0.300 30.094 29.700 0.155 0.000 0.758 187 E HN 0.211 nan 8.360 nan 0.000 0.467 188 K N 0.862 121.317 120.400 0.092 0.000 2.057 188 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 188 K C 1.962 178.592 176.600 0.051 0.000 1.050 188 K CA 0.969 57.294 56.287 0.064 0.000 0.935 188 K CB -0.279 32.253 32.500 0.053 0.000 0.715 188 K HN 0.208 nan 8.250 nan 0.000 0.439 189 E N 0.520 120.746 120.200 0.044 0.000 2.085 189 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 189 E C 1.813 178.421 176.600 0.013 0.000 0.994 189 E CA 0.905 57.318 56.400 0.022 0.000 0.801 189 E CB -0.137 29.568 29.700 0.007 0.000 0.743 189 E HN 0.202 nan 8.360 nan 0.000 0.453 190 M N 0.638 120.247 119.600 0.014 0.000 2.630 190 M HA -0.063 4.417 4.480 -0.000 0.000 0.254 190 M C 2.151 178.476 176.300 0.042 0.000 1.092 190 M CA 0.608 55.896 55.300 -0.022 0.000 1.087 190 M CB -0.691 31.811 32.600 -0.163 0.000 1.453 190 M HN 0.034 nan 8.290 nan 0.000 0.509 191 V N -2.888 117.060 119.914 0.057 0.000 3.590 191 V HA 0.127 4.247 4.120 -0.000 0.000 0.265 191 V C 1.143 177.256 176.094 0.030 0.000 1.239 191 V CA 0.153 62.483 62.300 0.051 0.000 1.117 191 V CB -0.441 31.415 31.823 0.055 0.000 0.818 191 V HN 0.266 nan 8.190 nan 0.000 0.451 192 K N 0.000 120.414 120.400 0.023 0.000 2.780 192 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 192 K CA 0.000 56.296 56.287 0.015 0.000 0.838 192 K CB 0.000 32.508 32.500 0.013 0.000 1.064 192 K HN 0.000 nan 8.250 nan 0.000 0.543