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 2hq5_1_D DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEESKW QEQWKKEQIK AKTNREKFYL YNELSLTTEY YYPLQNAIIE DATA SEQUENCE FYTEYYKTNS INEKMNKLEN KYIDAYHVIF KEGNLNGEWS INDVNAVSKI DATA SEQUENCE AANAVNGIVT FTHEQNINER IKLMNKFSQI FLNGLS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.519 175.510 0.015 0.000 1.280 2 N CA 0.000 53.057 53.050 0.012 0.000 0.885 2 N CB 0.000 38.488 38.487 0.001 0.000 1.341 3 L N 0.766 121.991 121.223 0.003 0.000 2.249 3 L HA 0.259 4.599 4.340 -0.000 0.000 0.204 3 L C 1.900 178.761 176.870 -0.014 0.000 1.135 3 L CA 0.721 55.570 54.840 0.015 0.000 1.070 3 L CB -1.226 40.863 42.059 0.050 0.000 2.194 3 L HN 0.699 nan 8.230 nan 0.000 0.504 4 K N 0.416 120.726 120.400 -0.149 0.000 2.063 4 K HA -0.188 4.132 4.320 -0.000 0.000 0.208 4 K C 1.211 177.843 176.600 0.053 0.000 1.048 4 K CA 2.119 58.267 56.287 -0.231 0.000 0.928 4 K CB -0.018 32.108 32.500 -0.622 0.000 0.713 4 K HN 0.346 nan 8.250 nan 0.000 0.442 5 D N 0.599 121.006 120.400 0.012 0.000 2.183 5 D HA -0.129 4.511 4.640 -0.000 0.000 0.203 5 D C 1.811 178.131 176.300 0.033 0.000 0.969 5 D CA 0.831 54.857 54.000 0.044 0.000 0.842 5 D CB 0.028 40.843 40.800 0.024 0.000 0.957 5 D HN 0.157 nan 8.370 nan 0.000 0.484 6 K N 1.525 121.939 120.400 0.024 0.000 2.032 6 K HA -0.113 4.207 4.320 -0.000 0.000 0.209 6 K C 2.036 178.638 176.600 0.004 0.000 1.048 6 K CA 0.905 57.200 56.287 0.014 0.000 0.927 6 K CB -0.484 32.028 32.500 0.019 0.000 0.712 6 K HN 0.124 nan 8.250 nan 0.000 0.441 7 I N 0.143 120.729 120.570 0.026 0.000 2.133 7 I HA -0.281 3.889 4.170 -0.000 0.000 0.238 7 I C 2.175 178.232 176.117 -0.100 0.000 1.074 7 I CA 1.151 62.438 61.300 -0.023 0.000 1.342 7 I CB -0.328 37.698 38.000 0.044 0.000 1.053 7 I HN 0.106 nan 8.210 nan 0.000 0.404 8 L N 0.648 121.837 121.223 -0.057 0.000 2.064 8 L HA -0.263 4.077 4.340 -0.000 0.000 0.216 8 L C 2.530 179.363 176.870 -0.062 0.000 1.077 8 L CA 1.852 56.646 54.840 -0.077 0.000 0.766 8 L CB -1.094 40.992 42.059 0.044 0.000 0.890 8 L HN 0.400 nan 8.230 nan 0.000 0.435 9 G N -1.149 107.629 108.800 -0.037 0.000 2.425 9 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.213 9 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.213 9 G C 1.549 176.407 174.900 -0.071 0.000 1.201 9 G CA 0.654 45.733 45.100 -0.036 0.000 0.799 9 G HN 0.155 nan 8.290 nan 0.000 0.534 10 V N 1.985 121.850 119.914 -0.081 0.000 2.252 10 V HA -0.232 3.888 4.120 -0.000 0.000 0.249 10 V C 3.385 179.366 176.094 -0.188 0.000 1.056 10 V CA 2.324 64.560 62.300 -0.107 0.000 1.022 10 V CB -1.095 30.673 31.823 -0.092 0.000 0.641 10 V HN 0.477 nan 8.190 nan 0.000 0.445 11 A N -0.270 122.396 122.820 -0.257 0.000 1.883 11 A HA -0.320 4.000 4.320 -0.000 0.000 0.217 11 A C 2.359 179.668 177.584 -0.459 0.000 1.186 11 A CA 2.432 54.174 52.037 -0.493 0.000 0.624 11 A CB -0.604 18.120 19.000 -0.461 0.000 0.822 11 A HN 0.567 nan 8.150 nan 0.000 0.444 12 K N -0.653 119.650 120.400 -0.161 0.000 2.044 12 K HA -0.262 4.058 4.320 -0.000 0.000 0.210 12 K C 2.021 178.619 176.600 -0.003 0.000 1.049 12 K CA 1.954 58.242 56.287 0.002 0.000 0.927 12 K CB -0.158 32.345 32.500 0.005 0.000 0.713 12 K HN 0.368 nan 8.250 nan 0.000 0.443 13 E N 0.909 121.071 120.200 -0.063 0.000 2.072 13 E HA -0.118 4.231 4.350 -0.000 0.000 0.191 13 E C 1.986 178.556 176.600 -0.049 0.000 0.985 13 E CA 1.174 57.545 56.400 -0.048 0.000 0.801 13 E CB -0.192 29.473 29.700 -0.057 0.000 0.750 13 E HN 0.360 nan 8.360 nan 0.000 0.452 14 L N -0.700 120.445 121.223 -0.130 0.000 2.046 14 L HA -0.105 4.234 4.340 -0.000 0.000 0.208 14 L C 2.292 179.163 176.870 0.002 0.000 1.077 14 L CA 1.078 55.839 54.840 -0.132 0.000 0.747 14 L CB -0.414 41.483 42.059 -0.270 0.000 0.896 14 L HN 0.188 nan 8.230 nan 0.000 0.432 15 F N -0.720 119.254 119.950 0.039 0.000 2.333 15 F HA -0.220 4.307 4.527 -0.000 0.000 0.300 15 F C 2.279 178.116 175.800 0.063 0.000 1.083 15 F CA 0.103 58.160 58.000 0.096 0.000 1.395 15 F CB 0.059 39.209 39.000 0.249 0.000 1.056 15 F HN 0.069 nan 8.300 nan 0.000 0.529 16 I N 0.336 121.019 120.570 0.188 0.000 2.480 16 I HA -0.190 3.979 4.170 -0.000 0.000 0.251 16 I C 2.324 178.465 176.117 0.039 0.000 1.124 16 I CA 1.293 62.636 61.300 0.071 0.000 1.444 16 I CB -0.926 37.082 38.000 0.014 0.000 1.098 16 I HN 0.139 nan 8.210 nan 0.000 0.428 17 K N 1.102 121.527 120.400 0.041 0.000 2.098 17 K HA -0.065 4.255 4.320 -0.000 0.000 0.203 17 K C 1.207 177.830 176.600 0.037 0.000 1.051 17 K CA 1.166 57.469 56.287 0.026 0.000 0.957 17 K CB 0.242 32.747 32.500 0.008 0.000 0.738 17 K HN 0.263 nan 8.250 nan 0.000 0.447 18 N N -0.138 118.597 118.700 0.059 0.000 2.181 18 N HA 0.129 4.869 4.740 -0.000 0.000 0.207 18 N C 0.315 175.877 175.510 0.086 0.000 1.182 18 N CA 0.734 53.819 53.050 0.059 0.000 0.893 18 N CB 1.311 39.824 38.487 0.042 0.000 1.032 18 N HN 0.355 nan 8.380 nan 0.000 0.513 19 G N 1.055 109.937 108.800 0.136 0.000 2.757 19 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.638 19 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.638 19 G C 0.178 175.185 174.900 0.178 0.000 1.344 19 G CA -0.028 45.154 45.100 0.137 0.000 0.855 19 G HN 0.136 nan 8.290 nan 0.000 0.537 20 Y N 1.342 121.585 120.300 -0.096 0.000 2.109 20 Y HA -0.107 4.443 4.550 -0.000 0.000 0.285 20 Y C 2.888 178.763 175.900 -0.042 0.000 1.131 20 Y CA 2.685 60.619 58.100 -0.276 0.000 1.121 20 Y CB -0.261 37.873 38.460 -0.544 0.000 0.987 20 Y HN 0.539 nan 8.280 nan 0.000 0.495 21 N N 0.288 118.980 118.700 -0.013 0.000 2.289 21 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 21 N C 1.676 177.148 175.510 -0.062 0.000 1.016 21 N CA 1.255 54.272 53.050 -0.056 0.000 0.872 21 N CB -0.483 38.021 38.487 0.028 0.000 0.973 21 N HN 0.505 nan 8.380 nan 0.000 0.433 22 A N -0.004 122.805 122.820 -0.019 0.000 2.132 22 A HA 0.080 4.399 4.320 -0.000 0.000 0.213 22 A C 0.871 178.449 177.584 -0.011 0.000 1.154 22 A CA 0.368 52.401 52.037 -0.006 0.000 0.753 22 A CB -0.012 18.997 19.000 0.015 0.000 0.826 22 A HN 0.087 nan 8.150 nan 0.000 0.469 23 T N 2.081 116.636 114.554 0.002 0.000 2.728 23 T HA 0.435 4.785 4.350 -0.000 0.000 0.296 23 T C 0.215 174.891 174.700 -0.040 0.000 0.940 23 T CA 0.171 62.267 62.100 -0.007 0.000 1.013 23 T CB 0.828 69.720 68.868 0.040 0.000 0.912 23 T HN 0.457 nan 8.240 nan 0.000 0.484 24 T N -0.368 114.159 114.554 -0.046 0.000 2.902 24 T HA 0.317 4.667 4.350 -0.000 0.000 0.283 24 T C 1.813 176.499 174.700 -0.022 0.000 1.009 24 T CA -0.539 61.544 62.100 -0.029 0.000 1.051 24 T CB 1.312 70.174 68.868 -0.010 0.000 0.999 24 T HN 0.550 nan 8.240 nan 0.000 0.474 25 T N 0.229 114.792 114.554 0.014 0.000 2.759 25 T HA -0.054 4.296 4.350 -0.000 0.000 0.269 25 T C 2.284 177.010 174.700 0.043 0.000 1.042 25 T CA 1.410 63.531 62.100 0.035 0.000 1.140 25 T CB -1.352 67.573 68.868 0.096 0.000 0.864 25 T HN 0.852 nan 8.240 nan 0.000 0.455 26 G N 1.392 110.221 108.800 0.048 0.000 2.553 26 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.218 26 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.218 26 G C 1.435 176.342 174.900 0.013 0.000 1.195 26 G CA 1.118 46.242 45.100 0.040 0.000 0.779 26 G HN 0.684 nan 8.290 nan 0.000 0.577 27 E N -0.159 120.034 120.200 -0.011 0.000 2.150 27 E HA -0.109 4.241 4.350 -0.000 0.000 0.193 27 E C 2.551 179.119 176.600 -0.053 0.000 0.985 27 E CA 0.499 56.880 56.400 -0.032 0.000 0.814 27 E CB -0.081 29.592 29.700 -0.045 0.000 0.752 27 E HN 0.341 nan 8.360 nan 0.000 0.466 28 I N 0.962 121.487 120.570 -0.074 0.000 2.099 28 I HA -0.257 3.913 4.170 -0.000 0.000 0.239 28 I C 2.506 178.595 176.117 -0.047 0.000 1.066 28 I CA 0.858 62.094 61.300 -0.107 0.000 1.324 28 I CB -1.326 36.594 38.000 -0.133 0.000 1.037 28 I HN 0.096 nan 8.210 nan 0.000 0.401 29 V N 2.345 122.260 119.914 0.001 0.000 2.215 29 V HA -0.330 3.790 4.120 -0.000 0.000 0.246 29 V C 2.609 178.717 176.094 0.023 0.000 1.047 29 V CA 2.709 65.032 62.300 0.038 0.000 0.999 29 V CB -1.079 30.788 31.823 0.074 0.000 0.635 29 V HN 0.538 nan 8.190 nan 0.000 0.450 30 K N 0.034 120.445 120.400 0.018 0.000 2.362 30 K HA -0.201 4.119 4.320 -0.000 0.000 0.202 30 K C 1.876 178.476 176.600 0.000 0.000 1.045 30 K CA 1.829 58.123 56.287 0.011 0.000 0.936 30 K CB -0.326 32.179 32.500 0.008 0.000 0.747 30 K HN 0.378 nan 8.250 nan 0.000 0.467 31 L N 1.501 122.716 121.223 -0.012 0.000 2.477 31 L HA 0.083 4.423 4.340 -0.000 0.000 0.220 31 L C 1.696 178.555 176.870 -0.018 0.000 1.106 31 L CA 1.056 55.884 54.840 -0.021 0.000 0.851 31 L CB 0.339 42.374 42.059 -0.039 0.000 0.994 31 L HN 0.409 nan 8.230 nan 0.000 0.462 32 S N -2.556 113.137 115.700 -0.011 0.000 2.540 32 S HA 0.154 4.624 4.470 -0.000 0.000 0.218 32 S C 0.955 175.564 174.600 0.015 0.000 0.977 32 S CA 0.375 58.574 58.200 -0.003 0.000 0.918 32 S CB 0.194 63.393 63.200 -0.003 0.000 0.806 32 S HN 0.310 nan 8.310 nan 0.000 0.496 33 E N 0.289 120.499 120.200 0.017 0.000 3.413 33 E HA -0.163 4.187 4.350 -0.000 0.000 0.300 33 E C 0.067 176.690 176.600 0.038 0.000 0.891 33 E CA 0.813 57.227 56.400 0.023 0.000 1.050 33 E CB -1.903 27.809 29.700 0.019 0.000 1.534 33 E HN 0.584 nan 8.360 nan 0.000 0.436 34 S N -1.717 114.014 115.700 0.051 0.000 2.667 34 S HA 0.795 5.265 4.470 -0.000 0.000 0.292 34 S C -0.394 174.252 174.600 0.076 0.000 1.108 34 S CA 0.204 58.450 58.200 0.078 0.000 0.992 34 S CB 1.561 64.830 63.200 0.115 0.000 1.269 34 S HN 0.341 nan 8.310 nan 0.000 0.528 35 S N -0.359 115.402 115.700 0.102 0.000 2.536 35 S HA 0.392 4.862 4.470 -0.000 0.000 0.287 35 S C 0.520 175.202 174.600 0.137 0.000 1.101 35 S CA -0.644 57.609 58.200 0.089 0.000 0.950 35 S CB 1.536 64.772 63.200 0.058 0.000 1.056 35 S HN 0.759 nan 8.310 nan 0.000 0.481 36 K N 3.162 123.637 120.400 0.126 0.000 2.034 36 K HA -0.126 4.194 4.320 -0.000 0.000 0.214 36 K C 1.892 178.631 176.600 0.231 0.000 1.051 36 K CA 2.181 58.590 56.287 0.203 0.000 0.931 36 K CB -1.023 31.555 32.500 0.131 0.000 0.715 36 K HN 0.819 nan 8.250 nan 0.000 0.446 37 G N 1.249 110.078 108.800 0.050 0.000 2.485 37 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.221 37 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.221 37 G C 1.383 176.386 174.900 0.172 0.000 1.115 37 G CA 0.976 46.080 45.100 0.006 0.000 0.751 37 G HN 0.420 nan 8.290 nan 0.000 0.567 38 N N 0.532 119.355 118.700 0.204 0.000 2.171 38 N HA -0.006 4.734 4.740 -0.000 0.000 0.184 38 N C 2.272 178.055 175.510 0.454 0.000 1.021 38 N CA 0.890 54.112 53.050 0.287 0.000 0.854 38 N CB -0.194 38.442 38.487 0.248 0.000 0.994 38 N HN 0.370 nan 8.380 nan 0.000 0.426 39 L N 0.184 121.684 121.223 0.462 0.000 2.042 39 L HA -0.198 4.142 4.340 -0.000 0.000 0.210 39 L C 1.927 179.124 176.870 0.545 0.000 1.076 39 L CA 1.373 56.539 54.840 0.544 0.000 0.749 39 L CB -0.379 41.909 42.059 0.382 0.000 0.893 39 L HN 0.152 nan 8.230 nan 0.000 0.432 40 Y N -1.911 118.554 120.300 0.276 0.000 2.293 40 Y HA -0.269 4.281 4.550 -0.000 0.000 0.291 40 Y C 2.301 178.311 175.900 0.183 0.000 1.137 40 Y CA 1.419 59.650 58.100 0.217 0.000 1.202 40 Y CB -0.783 37.771 38.460 0.156 0.000 0.990 40 Y HN 0.253 nan 8.280 nan 0.000 0.537 41 Y N -0.044 120.368 120.300 0.186 0.000 2.181 41 Y HA -0.269 4.281 4.550 -0.000 0.000 0.288 41 Y C 2.390 178.166 175.900 -0.206 0.000 1.146 41 Y CA 1.913 59.987 58.100 -0.044 0.000 1.164 41 Y CB -0.489 37.883 38.460 -0.146 0.000 0.982 41 Y HN 0.185 nan 8.280 nan 0.000 0.515 42 H N -2.279 116.688 119.070 -0.173 0.000 2.465 42 H HA 0.072 4.628 4.556 -0.000 0.000 0.289 42 H C 1.011 175.849 175.328 -0.817 0.000 1.022 42 H CA 1.549 57.200 56.048 -0.662 0.000 1.340 42 H CB -0.018 29.183 29.762 -0.935 0.000 1.437 42 H HN 0.409 nan 8.280 nan 0.000 0.539 43 F N -0.394 119.623 119.950 0.111 0.000 2.784 43 F HA 0.211 4.738 4.527 -0.000 0.000 0.323 43 F C 1.173 176.979 175.800 0.010 0.000 1.085 43 F CA -0.235 57.797 58.000 0.053 0.000 1.196 43 F CB 0.744 39.780 39.000 0.061 0.000 1.053 43 F HN -0.133 nan 8.300 nan 0.000 0.578 44 K N -0.738 119.760 120.400 0.164 0.000 10.645 44 K HA -0.229 4.091 4.320 -0.000 0.000 0.521 44 K C 0.651 177.178 176.600 -0.121 0.000 0.402 44 K CA 1.544 57.879 56.287 0.081 0.000 1.938 44 K CB -1.505 31.038 32.500 0.072 0.000 0.754 44 K HN 0.234 nan 8.250 nan 0.000 1.186 45 T N 0.066 114.581 114.554 -0.066 0.000 2.908 45 T HA 0.406 4.756 4.350 -0.000 0.000 0.290 45 T C 0.561 175.250 174.700 -0.019 0.000 1.034 45 T CA -0.312 61.706 62.100 -0.136 0.000 1.010 45 T CB 2.140 70.993 68.868 -0.025 0.000 1.068 45 T HN 0.385 nan 8.240 nan 0.000 0.481 46 K N 1.061 121.459 120.400 -0.004 0.000 2.063 46 K HA -0.185 4.135 4.320 -0.000 0.000 0.208 46 K C 1.861 178.649 176.600 0.314 0.000 1.048 46 K CA 2.468 58.844 56.287 0.149 0.000 0.928 46 K CB -0.099 32.498 32.500 0.162 0.000 0.713 46 K HN 0.774 nan 8.250 nan 0.000 0.442 47 E N 0.604 120.984 120.200 0.300 0.000 2.118 47 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 47 E C 1.621 178.363 176.600 0.236 0.000 0.992 47 E CA 2.019 58.613 56.400 0.323 0.000 0.804 47 E CB -0.526 29.106 29.700 -0.112 0.000 0.741 47 E HN 0.306 nan 8.360 nan 0.000 0.458 48 N N -0.490 118.294 118.700 0.140 0.000 2.250 48 N HA -0.074 4.666 4.740 -0.000 0.000 0.181 48 N C 1.608 177.204 175.510 0.144 0.000 1.017 48 N CA 0.981 54.103 53.050 0.121 0.000 0.866 48 N CB -0.235 38.316 38.487 0.107 0.000 0.985 48 N HN 0.286 nan 8.380 nan 0.000 0.429 49 L N -0.152 121.158 121.223 0.146 0.000 2.012 49 L HA -0.053 4.286 4.340 -0.000 0.000 0.210 49 L C 1.962 178.872 176.870 0.066 0.000 1.073 49 L CA 1.692 56.530 54.840 -0.003 0.000 0.748 49 L CB -1.200 40.753 42.059 -0.177 0.000 0.891 49 L HN 0.246 nan 8.230 nan 0.000 0.431 50 F N -0.539 119.426 119.950 0.024 0.000 2.134 50 F HA -0.213 4.314 4.527 -0.000 0.000 0.299 50 F C 2.135 177.769 175.800 -0.277 0.000 1.097 50 F CA 1.718 59.642 58.000 -0.127 0.000 1.264 50 F CB -0.131 38.663 39.000 -0.344 0.000 1.001 50 F HN 0.061 nan 8.300 nan 0.000 0.479 51 L N -0.043 121.059 121.223 -0.201 0.000 2.083 51 L HA -0.226 4.114 4.340 -0.000 0.000 0.209 51 L C 2.446 179.211 176.870 -0.175 0.000 1.083 51 L CA 1.773 56.474 54.840 -0.232 0.000 0.752 51 L CB -0.707 41.325 42.059 -0.044 0.000 0.899 51 L HN 0.271 nan 8.230 nan 0.000 0.433 52 E N 0.757 120.912 120.200 -0.074 0.000 2.015 52 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 52 E C 2.353 178.907 176.600 -0.076 0.000 0.991 52 E CA 1.076 57.468 56.400 -0.014 0.000 0.802 52 E CB -0.016 29.758 29.700 0.123 0.000 0.759 52 E HN 0.381 nan 8.360 nan 0.000 0.447 53 I N 0.897 121.394 120.570 -0.122 0.000 2.185 53 I HA -0.298 3.872 4.170 -0.000 0.000 0.246 53 I C 2.487 178.476 176.117 -0.214 0.000 1.088 53 I CA 0.674 61.891 61.300 -0.139 0.000 1.347 53 I CB -0.222 37.697 38.000 -0.134 0.000 1.041 53 I HN 0.272 nan 8.210 nan 0.000 0.415 54 L N 0.740 121.723 121.223 -0.400 0.000 2.141 54 L HA -0.170 4.170 4.340 -0.000 0.000 0.209 54 L C 2.076 178.847 176.870 -0.165 0.000 1.094 54 L CA 1.775 56.391 54.840 -0.374 0.000 0.763 54 L CB -0.927 40.786 42.059 -0.576 0.000 0.908 54 L HN 0.233 nan 8.230 nan 0.000 0.437 55 N N -0.511 118.114 118.700 -0.125 0.000 2.216 55 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 55 N C 1.737 177.224 175.510 -0.038 0.000 1.017 55 N CA 1.161 54.172 53.050 -0.064 0.000 0.861 55 N CB 0.073 38.536 38.487 -0.040 0.000 0.986 55 N HN 0.241 nan 8.380 nan 0.000 0.428 56 I N 2.111 122.665 120.570 -0.027 0.000 2.142 56 I HA -0.192 3.978 4.170 -0.000 0.000 0.240 56 I C 2.161 178.292 176.117 0.022 0.000 1.078 56 I CA 1.190 62.491 61.300 0.002 0.000 1.343 56 I CB -1.366 36.649 38.000 0.026 0.000 1.046 56 I HN 0.075 nan 8.210 nan 0.000 0.405 57 E N 0.866 121.100 120.200 0.056 0.000 2.049 57 E HA -0.228 4.122 4.350 -0.000 0.000 0.198 57 E C 2.083 178.755 176.600 0.120 0.000 1.007 57 E CA 1.120 57.614 56.400 0.155 0.000 0.809 57 E CB -0.353 29.444 29.700 0.162 0.000 0.749 57 E HN 0.457 nan 8.360 nan 0.000 0.450 58 E N 0.582 120.788 120.200 0.010 0.000 2.058 58 E HA -0.157 4.192 4.350 -0.000 0.000 0.194 58 E C 2.127 178.736 176.600 0.015 0.000 0.997 58 E CA 1.099 57.461 56.400 -0.064 0.000 0.801 58 E CB -0.383 29.237 29.700 -0.134 0.000 0.746 58 E HN 0.149 nan 8.360 nan 0.000 0.450 59 S N 0.635 116.325 115.700 -0.016 0.000 2.348 59 S HA -0.166 4.303 4.470 -0.000 0.000 0.221 59 S C 1.765 176.315 174.600 -0.083 0.000 1.033 59 S CA 1.518 59.695 58.200 -0.038 0.000 1.010 59 S CB -0.025 63.153 63.200 -0.037 0.000 0.891 59 S HN 0.167 nan 8.310 nan 0.000 0.442 60 K N -0.151 120.155 120.400 -0.156 0.000 2.360 60 K HA -0.089 4.231 4.320 -0.000 0.000 0.201 60 K C 1.959 178.306 176.600 -0.422 0.000 1.046 60 K CA 1.131 57.166 56.287 -0.421 0.000 0.945 60 K CB -0.218 31.814 32.500 -0.780 0.000 0.750 60 K HN 0.714 nan 8.250 nan 0.000 0.464 61 W N 1.559 122.689 121.300 -0.284 0.000 2.539 61 W HA -0.056 4.603 4.660 -0.000 0.000 0.281 61 W C 1.537 178.095 176.519 0.065 0.000 1.220 61 W CA 0.467 57.787 57.345 -0.042 0.000 1.332 61 W CB 0.201 29.720 29.460 0.098 0.000 1.095 61 W HN 0.059 nan 8.180 nan 0.000 0.571 62 Q N 0.962 120.670 119.800 -0.153 0.000 2.224 62 Q HA -0.229 4.111 4.340 -0.000 0.000 0.203 62 Q C 2.142 178.049 176.000 -0.155 0.000 0.970 62 Q CA 2.009 57.694 55.803 -0.197 0.000 0.865 62 Q CB -0.070 28.637 28.738 -0.051 0.000 0.922 62 Q HN 0.376 nan 8.270 nan 0.000 0.445 63 E N -0.147 119.969 120.200 -0.140 0.000 2.016 63 E HA -0.227 4.123 4.350 -0.000 0.000 0.190 63 E C 1.940 178.465 176.600 -0.125 0.000 0.985 63 E CA 0.889 57.217 56.400 -0.121 0.000 0.802 63 E CB 0.003 29.632 29.700 -0.118 0.000 0.762 63 E HN 0.300 nan 8.360 nan 0.000 0.448 64 Q N 0.061 119.791 119.800 -0.117 0.000 2.152 64 Q HA -0.213 4.127 4.340 -0.000 0.000 0.206 64 Q C 1.896 177.851 176.000 -0.075 0.000 0.985 64 Q CA 1.710 57.491 55.803 -0.036 0.000 0.863 64 Q CB -0.329 28.490 28.738 0.135 0.000 0.904 64 Q HN 0.589 nan 8.270 nan 0.000 0.422 65 W N 1.124 122.138 121.300 -0.477 0.000 2.436 65 W HA -0.155 4.505 4.660 -0.000 0.000 0.284 65 W C 1.660 178.041 176.519 -0.231 0.000 1.225 65 W CA 1.158 58.228 57.345 -0.459 0.000 1.271 65 W CB 0.132 29.167 29.460 -0.708 0.000 1.114 65 W HN 0.066 nan 8.180 nan 0.000 0.559 66 K N 1.355 121.572 120.400 -0.306 0.000 2.026 66 K HA -0.175 4.145 4.320 -0.000 0.000 0.208 66 K C 2.036 178.438 176.600 -0.329 0.000 1.048 66 K CA 1.987 58.062 56.287 -0.353 0.000 0.929 66 K CB -0.443 31.945 32.500 -0.185 0.000 0.713 66 K HN -0.006 nan 8.250 nan 0.000 0.439 67 K N 0.068 120.337 120.400 -0.217 0.000 2.217 67 K HA -0.075 4.244 4.320 -0.000 0.000 0.202 67 K C 1.604 178.099 176.600 -0.175 0.000 1.051 67 K CA 1.401 57.592 56.287 -0.160 0.000 0.952 67 K CB 0.087 32.534 32.500 -0.088 0.000 0.736 67 K HN 0.319 nan 8.250 nan 0.000 0.453 68 E N 0.730 120.803 120.200 -0.211 0.000 2.415 68 E HA -0.095 4.255 4.350 -0.000 0.000 0.197 68 E C 1.771 178.167 176.600 -0.339 0.000 1.007 68 E CA 0.052 56.352 56.400 -0.167 0.000 0.890 68 E CB 0.274 29.973 29.700 -0.003 0.000 0.891 68 E HN 0.357 nan 8.360 nan 0.000 0.496 69 Q N 1.168 120.516 119.800 -0.753 0.000 2.437 69 Q HA -0.093 4.246 4.340 -0.000 0.000 0.210 69 Q C 1.845 177.562 176.000 -0.471 0.000 0.972 69 Q CA 0.808 55.982 55.803 -1.048 0.000 0.903 69 Q CB -0.311 27.383 28.738 -1.740 0.000 0.967 69 Q HN 0.313 nan 8.270 nan 0.000 0.486 70 I N 1.334 121.710 120.570 -0.323 0.000 2.179 70 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 70 I C 1.798 177.843 176.117 -0.121 0.000 1.088 70 I CA 1.338 62.524 61.300 -0.189 0.000 1.357 70 I CB -0.258 37.654 38.000 -0.146 0.000 1.051 70 I HN 0.151 nan 8.210 nan 0.000 0.409 71 K N 1.264 121.606 120.400 -0.098 0.000 2.640 71 K HA 0.042 4.362 4.320 -0.000 0.000 0.193 71 K C 0.260 176.849 176.600 -0.017 0.000 1.036 71 K CA 0.210 56.471 56.287 -0.044 0.000 0.962 71 K CB -0.176 32.311 32.500 -0.021 0.000 0.791 71 K HN 0.289 nan 8.250 nan 0.000 0.491 72 A N 1.442 124.246 122.820 -0.026 0.000 2.466 72 A HA 0.177 4.496 4.320 -0.000 0.000 0.291 72 A C 0.718 178.305 177.584 0.005 0.000 1.234 72 A CA -0.902 51.149 52.037 0.023 0.000 0.752 72 A CB 0.667 19.724 19.000 0.094 0.000 1.153 72 A HN 0.217 nan 8.150 nan 0.000 0.458 73 K N 1.493 121.894 120.400 0.002 0.000 1.973 73 K HA -0.062 4.258 4.320 -0.000 0.000 0.212 73 K C 1.030 177.626 176.600 -0.006 0.000 1.047 73 K CA 1.758 58.038 56.287 -0.012 0.000 0.937 73 K CB -0.956 31.535 32.500 -0.015 0.000 0.721 73 K HN 0.636 nan 8.250 nan 0.000 0.440 74 T N -1.011 113.548 114.554 0.008 0.000 2.828 74 T HA 0.126 4.476 4.350 -0.000 0.000 0.290 74 T C 0.582 175.309 174.700 0.045 0.000 1.019 74 T CA -0.299 61.799 62.100 -0.004 0.000 1.031 74 T CB 1.062 69.927 68.868 -0.006 0.000 1.001 74 T HN 0.235 nan 8.240 nan 0.000 0.531 75 N N -0.431 118.267 118.700 -0.003 0.000 2.354 75 N HA 0.031 4.771 4.740 -0.000 0.000 0.179 75 N C 1.974 177.669 175.510 0.309 0.000 1.021 75 N CA 0.020 53.134 53.050 0.107 0.000 0.887 75 N CB -0.156 38.327 38.487 -0.006 0.000 0.974 75 N HN 0.499 nan 8.380 nan 0.000 0.437 76 R N 1.440 122.093 120.500 0.255 0.000 2.159 76 R HA -0.119 4.221 4.340 -0.000 0.000 0.237 76 R C 0.986 177.621 176.300 0.557 0.000 1.131 76 R CA 1.360 57.757 56.100 0.494 0.000 0.982 76 R CB 0.027 30.546 30.300 0.364 0.000 0.868 76 R HN 0.431 nan 8.270 nan 0.000 0.453 77 E N -0.324 120.096 120.200 0.367 0.000 2.122 77 E HA -0.067 4.282 4.350 -0.000 0.000 0.190 77 E C 1.947 178.786 176.600 0.399 0.000 0.977 77 E CA 0.654 57.253 56.400 0.332 0.000 0.820 77 E CB 0.187 29.986 29.700 0.166 0.000 0.770 77 E HN 0.259 nan 8.360 nan 0.000 0.462 78 K N 0.254 120.885 120.400 0.386 0.000 2.147 78 K HA -0.146 4.174 4.320 -0.000 0.000 0.205 78 K C 1.928 178.843 176.600 0.524 0.000 1.049 78 K CA 0.868 57.458 56.287 0.506 0.000 0.936 78 K CB -0.165 32.596 32.500 0.436 0.000 0.722 78 K HN 0.058 nan 8.250 nan 0.000 0.446 79 F N 1.163 121.279 119.950 0.276 0.000 2.031 79 F HA -0.258 4.268 4.527 -0.000 0.000 0.295 79 F C 2.003 177.937 175.800 0.223 0.000 1.133 79 F CA 1.409 59.498 58.000 0.147 0.000 1.188 79 F CB -0.822 38.229 39.000 0.085 0.000 0.974 79 F HN -0.053 nan 8.300 nan 0.000 0.473 80 Y N -0.116 120.318 120.300 0.223 0.000 2.096 80 Y HA -0.324 4.226 4.550 -0.000 0.000 0.278 80 Y C 2.412 178.358 175.900 0.076 0.000 1.192 80 Y CA 2.031 60.197 58.100 0.110 0.000 1.143 80 Y CB -1.041 37.528 38.460 0.181 0.000 0.963 80 Y HN 0.207 nan 8.280 nan 0.000 0.505 81 L N -1.198 120.238 121.223 0.355 0.000 2.017 81 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 81 L C 2.222 179.209 176.870 0.195 0.000 1.073 81 L CA 1.726 56.756 54.840 0.317 0.000 0.745 81 L CB -1.088 41.243 42.059 0.453 0.000 0.894 81 L HN 0.312 nan 8.230 nan 0.000 0.432 82 Y N 0.723 120.931 120.300 -0.154 0.000 2.081 82 Y HA -0.342 4.208 4.550 -0.000 0.000 0.280 82 Y C 2.345 178.084 175.900 -0.268 0.000 1.163 82 Y CA 2.450 60.167 58.100 -0.639 0.000 1.135 82 Y CB -0.559 37.259 38.460 -1.071 0.000 0.970 82 Y HN 0.414 nan 8.280 nan 0.000 0.498 83 N N -0.337 118.295 118.700 -0.113 0.000 2.205 83 N HA -0.198 4.542 4.740 -0.000 0.000 0.186 83 N C 1.641 177.064 175.510 -0.143 0.000 1.015 83 N CA 1.313 54.287 53.050 -0.127 0.000 0.862 83 N CB -0.171 38.221 38.487 -0.157 0.000 0.986 83 N HN 0.556 nan 8.380 nan 0.000 0.429 84 E N 0.864 121.029 120.200 -0.059 0.000 2.051 84 E HA -0.038 4.311 4.350 -0.000 0.000 0.189 84 E C 2.036 178.596 176.600 -0.066 0.000 0.979 84 E CA 0.564 56.948 56.400 -0.026 0.000 0.803 84 E CB 0.023 29.761 29.700 0.063 0.000 0.761 84 E HN 0.303 nan 8.360 nan 0.000 0.451 85 L N 0.971 122.183 121.223 -0.019 0.000 2.127 85 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 85 L C 2.466 179.244 176.870 -0.154 0.000 1.089 85 L CA 0.720 55.593 54.840 0.056 0.000 0.757 85 L CB -0.451 41.783 42.059 0.293 0.000 0.899 85 L HN 0.081 nan 8.230 nan 0.000 0.434 86 S N 0.344 115.780 115.700 -0.439 0.000 2.370 86 S HA -0.169 4.301 4.470 -0.000 0.000 0.226 86 S C 1.947 176.050 174.600 -0.828 0.000 1.033 86 S CA 1.287 58.869 58.200 -1.028 0.000 1.011 86 S CB -0.323 62.175 63.200 -1.170 0.000 0.852 86 S HN 0.348 nan 8.310 nan 0.000 0.457 87 L N 1.117 122.061 121.223 -0.466 0.000 2.275 87 L HA -0.054 4.285 4.340 -0.000 0.000 0.215 87 L C 2.339 179.089 176.870 -0.201 0.000 1.119 87 L CA 1.395 56.056 54.840 -0.299 0.000 0.790 87 L CB -0.555 41.398 42.059 -0.177 0.000 0.919 87 L HN 0.514 nan 8.230 nan 0.000 0.443 88 T N -6.892 107.559 114.554 -0.172 0.000 3.003 88 T HA 0.036 4.386 4.350 -0.000 0.000 0.261 88 T C 0.892 175.551 174.700 -0.068 0.000 1.003 88 T CA 0.029 62.076 62.100 -0.088 0.000 0.917 88 T CB -0.008 68.842 68.868 -0.029 0.000 1.084 88 T HN 0.075 nan 8.240 nan 0.000 0.522 89 T N 2.359 116.853 114.554 -0.099 0.000 2.802 89 T HA 0.139 4.489 4.350 -0.000 0.000 0.305 89 T C 1.093 175.728 174.700 -0.107 0.000 1.053 89 T CA -0.047 62.047 62.100 -0.010 0.000 1.058 89 T CB 0.793 69.683 68.868 0.037 0.000 0.988 89 T HN 0.450 nan 8.240 nan 0.000 0.539 90 E N 1.473 121.569 120.200 -0.173 0.000 2.498 90 E HA 0.035 4.384 4.350 -0.000 0.000 0.203 90 E C -0.787 175.592 176.600 -0.369 0.000 1.013 90 E CA -0.129 56.086 56.400 -0.308 0.000 0.927 90 E CB -0.074 29.390 29.700 -0.395 0.000 1.012 90 E HN 0.747 nan 8.360 nan 0.000 0.482 91 Y N 0.288 120.605 120.300 0.028 0.000 2.342 91 Y HA 0.270 4.820 4.550 -0.000 0.000 0.334 91 Y C 0.773 176.671 175.900 -0.003 0.000 1.067 91 Y CA -0.478 57.661 58.100 0.066 0.000 1.128 91 Y CB 0.849 39.451 38.460 0.238 0.000 1.200 91 Y HN 0.055 nan 8.280 nan 0.000 0.464 92 Y N 0.911 121.191 120.300 -0.034 0.000 2.736 92 Y HA -0.611 3.938 4.550 -0.000 0.000 0.479 92 Y C 1.436 177.106 175.900 -0.382 0.000 1.110 92 Y CA 1.849 59.789 58.100 -0.266 0.000 2.900 92 Y CB -1.540 36.663 38.460 -0.428 0.000 1.048 92 Y HN 0.616 nan 8.280 nan 0.000 0.588 93 Y N 0.739 120.657 120.300 -0.636 0.000 2.219 93 Y HA -0.240 4.310 4.550 -0.000 0.000 0.283 93 Y C -0.664 174.919 175.900 -0.527 0.000 1.191 93 Y CA 2.070 59.754 58.100 -0.693 0.000 1.199 93 Y CB -1.779 36.356 38.460 -0.541 0.000 0.972 93 Y HN 0.313 nan 8.280 nan 0.000 0.527 94 P HA -0.088 nan 4.420 nan 0.000 0.229 94 P C 0.942 178.108 177.300 -0.224 0.000 1.160 94 P CA 1.271 64.221 63.100 -0.250 0.000 0.777 94 P CB 0.056 31.646 31.700 -0.183 0.000 0.814 95 L N -1.399 119.671 121.223 -0.254 0.000 2.592 95 L HA 0.067 4.407 4.340 -0.000 0.000 0.227 95 L C 2.140 178.885 176.870 -0.208 0.000 1.127 95 L CA 0.179 54.924 54.840 -0.158 0.000 0.884 95 L CB -0.356 41.625 42.059 -0.129 0.000 1.065 95 L HN -0.122 nan 8.230 nan 0.000 0.457 96 Q N 0.549 120.135 119.800 -0.357 0.000 2.112 96 Q HA -0.246 4.093 4.340 -0.000 0.000 0.206 96 Q C 2.049 177.937 176.000 -0.185 0.000 0.987 96 Q CA 1.706 57.297 55.803 -0.353 0.000 0.858 96 Q CB -0.227 28.256 28.738 -0.425 0.000 0.905 96 Q HN 0.372 nan 8.270 nan 0.000 0.420 97 N N -0.826 117.785 118.700 -0.148 0.000 2.120 97 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 97 N C 1.382 176.889 175.510 -0.005 0.000 1.024 97 N CA 1.500 54.510 53.050 -0.067 0.000 0.852 97 N CB -0.085 38.370 38.487 -0.053 0.000 1.003 97 N HN 0.315 nan 8.380 nan 0.000 0.424 98 A N 1.183 124.020 122.820 0.028 0.000 1.929 98 A HA -0.037 4.283 4.320 -0.000 0.000 0.216 98 A C 2.162 179.784 177.584 0.063 0.000 1.176 98 A CA 0.598 52.668 52.037 0.056 0.000 0.628 98 A CB -0.316 18.781 19.000 0.161 0.000 0.816 98 A HN 0.218 nan 8.150 nan 0.000 0.444 99 I N 0.313 120.957 120.570 0.123 0.000 2.163 99 I HA -0.256 3.914 4.170 -0.000 0.000 0.243 99 I C 2.423 178.632 176.117 0.153 0.000 1.085 99 I CA 1.355 62.755 61.300 0.167 0.000 1.347 99 I CB -1.276 36.733 38.000 0.016 0.000 1.044 99 I HN 0.317 nan 8.210 nan 0.000 0.408 100 I N 0.728 121.333 120.570 0.058 0.000 2.127 100 I HA -0.296 3.873 4.170 -0.000 0.000 0.241 100 I C 2.535 178.699 176.117 0.078 0.000 1.075 100 I CA 1.457 62.789 61.300 0.055 0.000 1.334 100 I CB -0.449 37.564 38.000 0.022 0.000 1.040 100 I HN 0.284 nan 8.210 nan 0.000 0.405 101 E N 0.491 120.721 120.200 0.050 0.000 2.051 101 E HA -0.269 4.081 4.350 -0.000 0.000 0.192 101 E C 2.153 178.739 176.600 -0.024 0.000 0.991 101 E CA 1.536 57.953 56.400 0.029 0.000 0.799 101 E CB -0.338 29.396 29.700 0.057 0.000 0.748 101 E HN 0.441 nan 8.360 nan 0.000 0.449 102 F N 0.525 120.304 119.950 -0.285 0.000 2.202 102 F HA -0.260 4.267 4.527 -0.000 0.000 0.301 102 F C 2.197 177.932 175.800 -0.109 0.000 1.082 102 F CA 1.332 59.035 58.000 -0.496 0.000 1.313 102 F CB -0.137 38.358 39.000 -0.842 0.000 1.024 102 F HN -0.007 nan 8.300 nan 0.000 0.495 103 Y N 0.897 121.219 120.300 0.036 0.000 2.220 103 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 103 Y C 2.888 178.780 175.900 -0.013 0.000 1.129 103 Y CA 2.024 60.148 58.100 0.039 0.000 1.161 103 Y CB -0.835 37.674 38.460 0.082 0.000 0.997 103 Y HN 0.173 nan 8.280 nan 0.000 0.522 104 T N -2.101 112.535 114.554 0.137 0.000 2.929 104 T HA -0.214 4.136 4.350 -0.000 0.000 0.271 104 T C 1.656 176.390 174.700 0.057 0.000 1.085 104 T CA 1.576 63.719 62.100 0.072 0.000 1.125 104 T CB -0.385 68.488 68.868 0.009 0.000 0.874 104 T HN 0.612 nan 8.240 nan 0.000 0.494 105 E N -0.502 119.574 120.200 -0.206 0.000 2.170 105 E HA -0.014 4.335 4.350 -0.000 0.000 0.191 105 E C 0.697 176.861 176.600 -0.727 0.000 0.981 105 E CA 0.449 56.545 56.400 -0.506 0.000 0.830 105 E CB 0.087 29.326 29.700 -0.768 0.000 0.775 105 E HN 0.738 nan 8.360 nan 0.000 0.470 106 Y N -1.053 119.006 120.300 -0.400 0.000 2.588 106 Y HA 0.100 4.650 4.550 -0.000 0.000 0.247 106 Y C 0.940 176.609 175.900 -0.386 0.000 1.157 106 Y CA -0.526 57.310 58.100 -0.439 0.000 1.215 106 Y CB -0.031 38.040 38.460 -0.647 0.000 1.245 106 Y HN 0.199 nan 8.280 nan 0.000 0.534 107 Y N -0.276 119.783 120.300 -0.402 0.000 2.403 107 Y HA -0.032 4.517 4.550 -0.000 0.000 0.291 107 Y C 1.913 177.694 175.900 -0.198 0.000 1.143 107 Y CA 0.893 58.724 58.100 -0.449 0.000 1.257 107 Y CB -1.103 37.079 38.460 -0.464 0.000 0.984 107 Y HN -0.043 nan 8.280 nan 0.000 0.550 108 K N 1.385 121.259 120.400 -0.877 0.000 1.965 108 K HA -0.082 4.238 4.320 -0.000 0.000 0.214 108 K C 1.485 177.898 176.600 -0.313 0.000 1.046 108 K CA 1.532 57.401 56.287 -0.696 0.000 0.944 108 K CB -1.832 30.303 32.500 -0.608 0.000 0.726 108 K HN 0.613 nan 8.250 nan 0.000 0.441 109 T N 0.281 114.710 114.554 -0.208 0.000 2.708 109 T HA -0.001 4.349 4.350 -0.000 0.000 0.271 109 T C 0.903 175.547 174.700 -0.093 0.000 0.985 109 T CA 0.359 62.397 62.100 -0.103 0.000 1.229 109 T CB -0.054 68.800 68.868 -0.024 0.000 0.934 109 T HN 0.439 nan 8.240 nan 0.000 0.522 110 N N 3.529 122.183 118.700 -0.076 0.000 2.192 110 N HA -0.164 4.575 4.740 -0.000 0.000 0.188 110 N C 2.007 177.498 175.510 -0.032 0.000 1.013 110 N CA 1.672 54.692 53.050 -0.049 0.000 0.863 110 N CB -0.355 38.112 38.487 -0.034 0.000 0.990 110 N HN 0.715 nan 8.380 nan 0.000 0.430 111 S N -0.289 115.391 115.700 -0.033 0.000 2.365 111 S HA -0.119 4.350 4.470 -0.000 0.000 0.221 111 S C 1.833 176.420 174.600 -0.022 0.000 1.037 111 S CA 1.426 59.612 58.200 -0.024 0.000 1.060 111 S CB -0.385 62.798 63.200 -0.028 0.000 0.974 111 S HN 0.304 nan 8.310 nan 0.000 0.427 112 I N 2.195 122.738 120.570 -0.046 0.000 2.127 112 I HA -0.155 4.015 4.170 -0.000 0.000 0.241 112 I C 2.365 178.482 176.117 0.001 0.000 1.075 112 I CA 1.619 62.899 61.300 -0.032 0.000 1.334 112 I CB -2.265 35.667 38.000 -0.114 0.000 1.040 112 I HN 0.398 nan 8.210 nan 0.000 0.405 113 N N 0.982 119.658 118.700 -0.041 0.000 2.133 113 N HA -0.261 4.478 4.740 -0.000 0.000 0.193 113 N C 1.888 177.426 175.510 0.047 0.000 1.012 113 N CA 2.308 55.342 53.050 -0.027 0.000 0.871 113 N CB -0.091 38.373 38.487 -0.038 0.000 1.011 113 N HN 0.539 nan 8.380 nan 0.000 0.435 114 E N 0.879 121.100 120.200 0.034 0.000 2.017 114 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 114 E C 1.916 178.553 176.600 0.062 0.000 0.997 114 E CA 1.775 58.203 56.400 0.046 0.000 0.804 114 E CB -0.817 28.900 29.700 0.028 0.000 0.757 114 E HN 0.567 nan 8.360 nan 0.000 0.448 115 K N -0.521 119.913 120.400 0.057 0.000 2.032 115 K HA -0.084 4.236 4.320 -0.000 0.000 0.209 115 K C 2.581 179.239 176.600 0.097 0.000 1.048 115 K CA 1.894 58.220 56.287 0.065 0.000 0.927 115 K CB -0.298 32.236 32.500 0.056 0.000 0.712 115 K HN 0.336 nan 8.250 nan 0.000 0.441 116 M N 0.733 120.416 119.600 0.139 0.000 2.108 116 M HA -0.194 4.286 4.480 -0.000 0.000 0.261 116 M C 1.650 178.079 176.300 0.214 0.000 1.066 116 M CA 1.620 57.047 55.300 0.212 0.000 1.107 116 M CB -0.596 32.188 32.600 0.307 0.000 1.356 116 M HN 0.146 nan 8.290 nan 0.000 0.406 117 N N 0.747 119.562 118.700 0.191 0.000 2.244 117 N HA -0.113 4.626 4.740 -0.000 0.000 0.183 117 N C 2.028 177.609 175.510 0.119 0.000 1.016 117 N CA 2.047 55.199 53.050 0.170 0.000 0.866 117 N CB -0.432 38.142 38.487 0.146 0.000 0.980 117 N HN 0.364 nan 8.380 nan 0.000 0.430 118 K N 1.252 121.709 120.400 0.094 0.000 1.985 118 K HA -0.032 4.288 4.320 -0.000 0.000 0.210 118 K C 2.064 178.707 176.600 0.072 0.000 1.047 118 K CA 1.352 57.679 56.287 0.068 0.000 0.932 118 K CB -1.394 31.137 32.500 0.052 0.000 0.716 118 K HN 0.153 nan 8.250 nan 0.000 0.439 119 L N 0.269 121.539 121.223 0.078 0.000 2.013 119 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 119 L C 2.986 179.919 176.870 0.105 0.000 1.073 119 L CA 2.111 56.992 54.840 0.067 0.000 0.753 119 L CB -0.400 41.692 42.059 0.055 0.000 0.890 119 L HN 0.616 nan 8.230 nan 0.000 0.432 120 E N 0.044 120.334 120.200 0.151 0.000 2.160 120 E HA -0.230 4.120 4.350 -0.000 0.000 0.195 120 E C 1.932 178.639 176.600 0.178 0.000 0.991 120 E CA 1.073 57.601 56.400 0.213 0.000 0.810 120 E CB 0.129 29.952 29.700 0.204 0.000 0.742 120 E HN 0.449 nan 8.360 nan 0.000 0.466 121 N N 0.118 118.885 118.700 0.111 0.000 2.188 121 N HA -0.173 4.566 4.740 -0.000 0.000 0.184 121 N C 1.965 177.514 175.510 0.065 0.000 1.018 121 N CA 1.849 54.938 53.050 0.065 0.000 0.858 121 N CB -0.392 38.119 38.487 0.041 0.000 0.989 121 N HN 0.211 nan 8.380 nan 0.000 0.426 122 K N 1.151 121.598 120.400 0.079 0.000 2.032 122 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 122 K C 1.988 178.658 176.600 0.117 0.000 1.048 122 K CA 1.541 57.873 56.287 0.075 0.000 0.927 122 K CB -1.613 30.919 32.500 0.053 0.000 0.712 122 K HN 0.361 nan 8.250 nan 0.000 0.441 123 Y N 1.581 121.886 120.300 0.009 0.000 2.165 123 Y HA -0.141 4.409 4.550 -0.000 0.000 0.286 123 Y C 1.863 177.865 175.900 0.170 0.000 1.155 123 Y CA 1.601 59.726 58.100 0.042 0.000 1.164 123 Y CB 0.002 38.441 38.460 -0.034 0.000 0.978 123 Y HN 0.186 nan 8.280 nan 0.000 0.513 124 I N 0.468 120.946 120.570 -0.153 0.000 2.617 124 I HA -0.194 3.975 4.170 -0.000 0.000 0.256 124 I C 2.320 178.462 176.117 0.042 0.000 1.167 124 I CA 1.350 62.559 61.300 -0.151 0.000 1.469 124 I CB -1.462 36.486 38.000 -0.087 0.000 1.098 124 I HN 0.325 nan 8.210 nan 0.000 0.436 125 D N 2.135 122.564 120.400 0.047 0.000 2.157 125 D HA -0.263 4.377 4.640 -0.000 0.000 0.191 125 D C 2.091 178.456 176.300 0.108 0.000 1.004 125 D CA 2.138 56.198 54.000 0.101 0.000 0.854 125 D CB 0.378 41.224 40.800 0.076 0.000 0.936 125 D HN 0.290 nan 8.370 nan 0.000 0.446 126 A N -0.216 122.591 122.820 -0.022 0.000 1.903 126 A HA -0.246 4.074 4.320 -0.000 0.000 0.219 126 A C 2.228 179.659 177.584 -0.254 0.000 1.191 126 A CA 1.806 53.730 52.037 -0.188 0.000 0.638 126 A CB -1.343 17.334 19.000 -0.538 0.000 0.823 126 A HN 0.443 nan 8.150 nan 0.000 0.451 127 Y N -1.405 118.777 120.300 -0.196 0.000 2.242 127 Y HA -0.167 4.383 4.550 -0.000 0.000 0.291 127 Y C 2.473 178.504 175.900 0.219 0.000 1.137 127 Y CA 1.736 59.808 58.100 -0.047 0.000 1.181 127 Y CB -0.704 37.812 38.460 0.093 0.000 0.989 127 Y HN 0.632 nan 8.280 nan 0.000 0.527 128 H N -0.386 118.857 119.070 0.289 0.000 2.321 128 H HA -0.154 4.401 4.556 -0.000 0.000 0.300 128 H C 2.170 177.635 175.328 0.229 0.000 1.087 128 H CA 2.111 58.321 56.048 0.270 0.000 1.319 128 H CB -0.464 29.390 29.762 0.154 0.000 1.379 128 H HN 0.063 nan 8.280 nan 0.000 0.501 129 V N 0.951 120.960 119.914 0.159 0.000 2.231 129 V HA -0.304 3.816 4.120 -0.000 0.000 0.248 129 V C 2.552 178.691 176.094 0.075 0.000 1.054 129 V CA 1.879 64.227 62.300 0.079 0.000 1.015 129 V CB -0.623 31.260 31.823 0.101 0.000 0.638 129 V HN 0.441 nan 8.190 nan 0.000 0.444 130 I N -0.483 120.124 120.570 0.062 0.000 2.145 130 I HA -0.270 3.899 4.170 -0.000 0.000 0.244 130 I C 2.427 178.634 176.117 0.150 0.000 1.075 130 I CA 2.144 63.475 61.300 0.051 0.000 1.332 130 I CB -1.431 36.512 38.000 -0.095 0.000 1.033 130 I HN 0.246 nan 8.210 nan 0.000 0.410 131 F N 1.044 121.152 119.950 0.265 0.000 2.163 131 F HA -0.124 4.403 4.527 -0.000 0.000 0.297 131 F C 2.591 178.575 175.800 0.306 0.000 1.094 131 F CA 1.374 59.559 58.000 0.308 0.000 1.290 131 F CB -0.789 38.229 39.000 0.031 0.000 1.017 131 F HN 0.027 nan 8.300 nan 0.000 0.483 132 K N 0.449 120.971 120.400 0.202 0.000 1.969 132 K HA -0.201 4.119 4.320 -0.000 0.000 0.216 132 K C 2.100 178.759 176.600 0.097 0.000 1.048 132 K CA 1.789 58.111 56.287 0.058 0.000 0.948 132 K CB -0.183 32.238 32.500 -0.133 0.000 0.726 132 K HN -0.024 nan 8.250 nan 0.000 0.442 133 E N -0.133 120.103 120.200 0.060 0.000 2.147 133 E HA -0.200 4.150 4.350 -0.000 0.000 0.199 133 E C 1.991 178.556 176.600 -0.057 0.000 1.005 133 E CA 1.490 57.895 56.400 0.008 0.000 0.810 133 E CB -0.595 29.109 29.700 0.007 0.000 0.736 133 E HN 0.626 nan 8.360 nan 0.000 0.460 134 G N 1.557 110.340 108.800 -0.028 0.000 2.418 134 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 134 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 134 G C 1.560 176.132 174.900 -0.547 0.000 1.158 134 G CA 0.647 45.435 45.100 -0.521 0.000 0.771 134 G HN 0.189 nan 8.290 nan 0.000 0.545 135 N N 0.523 119.191 118.700 -0.053 0.000 2.084 135 N HA -0.038 4.702 4.740 -0.000 0.000 0.190 135 N C 2.373 177.845 175.510 -0.063 0.000 1.030 135 N CA 0.829 53.890 53.050 0.018 0.000 0.849 135 N CB -0.353 38.232 38.487 0.163 0.000 1.012 135 N HN 0.299 nan 8.380 nan 0.000 0.423 136 L N 0.670 121.864 121.223 -0.049 0.000 2.012 136 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 136 L C 1.090 177.905 176.870 -0.092 0.000 1.073 136 L CA 1.130 55.939 54.840 -0.052 0.000 0.748 136 L CB -0.500 41.539 42.059 -0.034 0.000 0.891 136 L HN 0.078 nan 8.230 nan 0.000 0.431 137 N N 0.287 118.900 118.700 -0.146 0.000 2.501 137 N HA 0.053 4.793 4.740 -0.000 0.000 0.195 137 N C 0.870 176.264 175.510 -0.192 0.000 1.213 137 N CA 0.731 53.684 53.050 -0.161 0.000 0.864 137 N CB 0.002 38.376 38.487 -0.188 0.000 0.999 137 N HN 0.375 nan 8.380 nan 0.000 0.454 138 G N 0.742 109.428 108.800 -0.190 0.000 2.366 138 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.299 138 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.299 138 G C 0.628 175.387 174.900 -0.235 0.000 1.020 138 G CA 0.395 45.395 45.100 -0.167 0.000 1.026 138 G HN 0.482 nan 8.290 nan 0.000 0.512 139 E N -1.981 117.934 120.200 -0.476 0.000 2.340 139 E HA 0.234 4.583 4.350 -0.000 0.000 0.194 139 E C 0.803 177.218 176.600 -0.309 0.000 0.996 139 E CA 0.942 57.014 56.400 -0.547 0.000 0.869 139 E CB 0.319 29.395 29.700 -1.040 0.000 0.835 139 E HN 0.874 nan 8.360 nan 0.000 0.493 140 W N -1.374 119.933 121.300 0.011 0.000 2.986 140 W HA 0.435 5.095 4.660 -0.000 0.000 0.345 140 W C -1.213 175.303 176.519 -0.004 0.000 1.191 140 W CA -1.113 56.232 57.345 -0.001 0.000 1.170 140 W CB 0.442 29.904 29.460 0.002 0.000 1.438 140 W HN -0.350 nan 8.180 nan 0.000 0.567 141 S N 1.383 117.272 115.700 0.316 0.000 2.669 141 S HA 0.710 5.179 4.470 -0.000 0.000 0.315 141 S C -1.234 173.443 174.600 0.127 0.000 1.106 141 S CA -0.497 57.816 58.200 0.188 0.000 1.107 141 S CB -0.289 62.964 63.200 0.088 0.000 0.990 141 S HN 0.431 nan 8.310 nan 0.000 0.471 142 I N 5.560 126.209 120.570 0.131 0.000 2.411 142 I HA 0.299 4.469 4.170 -0.000 0.000 0.284 142 I C 1.019 177.131 176.117 -0.008 0.000 1.012 142 I CA -0.594 60.699 61.300 -0.013 0.000 1.119 142 I CB 1.562 39.486 38.000 -0.127 0.000 1.261 142 I HN 0.669 nan 8.210 nan 0.000 0.448 143 N N 3.149 121.830 118.700 -0.031 0.000 2.004 143 N HA -0.162 4.578 4.740 -0.000 0.000 0.196 143 N C 0.333 175.833 175.510 -0.018 0.000 1.064 143 N CA 1.096 54.135 53.050 -0.018 0.000 0.855 143 N CB 0.111 38.583 38.487 -0.027 0.000 1.056 143 N HN 0.544 nan 8.380 nan 0.000 0.423 144 D N 0.208 120.582 120.400 -0.044 0.000 2.359 144 D HA 0.155 4.795 4.640 -0.000 0.000 0.230 144 D C 0.483 176.745 176.300 -0.062 0.000 1.118 144 D CA -0.175 53.806 54.000 -0.033 0.000 0.844 144 D CB 1.712 42.489 40.800 -0.038 0.000 1.059 144 D HN -0.128 nan 8.370 nan 0.000 0.493 145 V N 4.201 124.116 119.914 0.002 0.000 2.535 145 V HA -0.133 3.987 4.120 -0.000 0.000 0.246 145 V C 1.704 177.848 176.094 0.083 0.000 1.045 145 V CA 0.991 63.296 62.300 0.009 0.000 1.058 145 V CB -0.450 31.435 31.823 0.103 0.000 0.689 145 V HN 0.503 nan 8.190 nan 0.000 0.461 146 N N 1.153 119.924 118.700 0.118 0.000 2.364 146 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 146 N C 1.704 177.209 175.510 -0.008 0.000 1.022 146 N CA 1.336 54.419 53.050 0.053 0.000 0.883 146 N CB -0.316 38.167 38.487 -0.007 0.000 0.965 146 N HN 0.498 nan 8.380 nan 0.000 0.438 147 A N 0.066 122.862 122.820 -0.039 0.000 1.898 147 A HA 0.030 4.350 4.320 -0.000 0.000 0.214 147 A C 2.223 179.748 177.584 -0.100 0.000 1.183 147 A CA 0.844 52.844 52.037 -0.061 0.000 0.622 147 A CB -0.501 18.462 19.000 -0.062 0.000 0.824 147 A HN 0.098 nan 8.150 nan 0.000 0.444 148 V N -0.037 119.762 119.914 -0.191 0.000 2.453 148 V HA -0.154 3.965 4.120 -0.000 0.000 0.247 148 V C 2.656 178.579 176.094 -0.286 0.000 1.048 148 V CA 2.063 64.179 62.300 -0.306 0.000 1.049 148 V CB -0.718 30.699 31.823 -0.676 0.000 0.672 148 V HN 0.512 nan 8.190 nan 0.000 0.457 149 S N -0.566 115.027 115.700 -0.178 0.000 2.400 149 S HA -0.239 4.231 4.470 -0.000 0.000 0.232 149 S C 1.981 176.538 174.600 -0.071 0.000 1.025 149 S CA 1.649 59.901 58.200 0.087 0.000 0.993 149 S CB -0.184 63.171 63.200 0.258 0.000 0.808 149 S HN 0.562 nan 8.310 nan 0.000 0.478 150 K N 0.693 121.041 120.400 -0.086 0.000 2.044 150 K HA 0.190 4.510 4.320 -0.000 0.000 0.204 150 K C 2.010 178.536 176.600 -0.122 0.000 1.045 150 K CA 0.667 56.893 56.287 -0.101 0.000 0.951 150 K CB -0.185 32.283 32.500 -0.053 0.000 0.738 150 K HN 0.228 nan 8.250 nan 0.000 0.443 151 I N 1.389 121.912 120.570 -0.078 0.000 2.145 151 I HA -0.360 3.810 4.170 -0.000 0.000 0.244 151 I C 2.457 178.501 176.117 -0.122 0.000 1.075 151 I CA 1.388 62.669 61.300 -0.032 0.000 1.332 151 I CB -0.596 37.449 38.000 0.075 0.000 1.033 151 I HN 0.229 nan 8.210 nan 0.000 0.410 152 A N 1.128 123.810 122.820 -0.229 0.000 1.842 152 A HA -0.288 4.032 4.320 -0.000 0.000 0.217 152 A C 2.613 179.836 177.584 -0.602 0.000 1.206 152 A CA 2.658 54.417 52.037 -0.464 0.000 0.630 152 A CB -1.285 17.509 19.000 -0.343 0.000 0.839 152 A HN 0.459 nan 8.150 nan 0.000 0.447 153 A N -0.158 122.111 122.820 -0.919 0.000 1.903 153 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 153 A C 1.940 179.493 177.584 -0.052 0.000 1.191 153 A CA 2.222 53.912 52.037 -0.579 0.000 0.638 153 A CB -1.139 17.537 19.000 -0.539 0.000 0.823 153 A HN 0.774 nan 8.150 nan 0.000 0.451 154 N N -0.460 118.201 118.700 -0.064 0.000 2.216 154 N HA 0.026 4.766 4.740 -0.000 0.000 0.183 154 N C 1.969 177.467 175.510 -0.019 0.000 1.017 154 N CA 0.845 53.910 53.050 0.026 0.000 0.861 154 N CB -0.220 38.273 38.487 0.010 0.000 0.986 154 N HN 0.524 nan 8.380 nan 0.000 0.428 155 A N 0.818 123.574 122.820 -0.106 0.000 1.873 155 A HA -0.075 4.245 4.320 -0.000 0.000 0.215 155 A C 2.385 179.770 177.584 -0.332 0.000 1.186 155 A CA 1.073 52.990 52.037 -0.200 0.000 0.616 155 A CB -0.753 18.120 19.000 -0.212 0.000 0.823 155 A HN 0.071 nan 8.150 nan 0.000 0.442 156 V N 1.151 120.884 119.914 -0.302 0.000 2.261 156 V HA -0.262 3.857 4.120 -0.000 0.000 0.246 156 V C 2.504 178.551 176.094 -0.078 0.000 1.047 156 V CA 2.258 64.415 62.300 -0.238 0.000 1.015 156 V CB -1.098 30.734 31.823 0.016 0.000 0.642 156 V HN 0.702 nan 8.190 nan 0.000 0.446 157 N N 1.044 119.803 118.700 0.099 0.000 2.205 157 N HA -0.129 4.611 4.740 -0.000 0.000 0.186 157 N C 1.800 177.282 175.510 -0.047 0.000 1.015 157 N CA 1.734 54.867 53.050 0.137 0.000 0.862 157 N CB -0.507 38.113 38.487 0.222 0.000 0.986 157 N HN 0.460 nan 8.380 nan 0.000 0.429 158 G N 0.713 109.511 108.800 -0.005 0.000 2.404 158 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.215 158 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.215 158 G C 1.697 176.629 174.900 0.054 0.000 1.174 158 G CA 0.678 45.856 45.100 0.130 0.000 0.780 158 G HN 0.377 nan 8.290 nan 0.000 0.537 159 I N 0.562 121.083 120.570 -0.081 0.000 2.286 159 I HA -0.148 4.021 4.170 -0.000 0.000 0.248 159 I C 2.704 178.751 176.117 -0.115 0.000 1.115 159 I CA 0.470 61.706 61.300 -0.106 0.000 1.392 159 I CB -0.264 37.604 38.000 -0.221 0.000 1.065 159 I HN 0.018 nan 8.210 nan 0.000 0.418 160 V N 0.625 120.440 119.914 -0.165 0.000 2.427 160 V HA -0.233 3.886 4.120 -0.000 0.000 0.248 160 V C 2.515 178.480 176.094 -0.214 0.000 1.051 160 V CA 2.445 64.626 62.300 -0.198 0.000 1.048 160 V CB -0.814 30.849 31.823 -0.266 0.000 0.666 160 V HN 0.636 nan 8.190 nan 0.000 0.456 161 T N -3.024 111.324 114.554 -0.343 0.000 3.022 161 T HA 0.112 4.462 4.350 -0.000 0.000 0.250 161 T C 0.999 175.364 174.700 -0.557 0.000 1.060 161 T CA 0.238 62.033 62.100 -0.508 0.000 1.013 161 T CB -0.231 68.210 68.868 -0.712 0.000 0.982 161 T HN 0.383 nan 8.240 nan 0.000 0.508 162 F N 2.493 122.424 119.950 -0.031 0.000 2.639 162 F HA 0.315 4.842 4.527 -0.000 0.000 0.302 162 F C 1.256 177.049 175.800 -0.011 0.000 1.097 162 F CA -0.405 57.583 58.000 -0.020 0.000 1.294 162 F CB 0.802 39.781 39.000 -0.036 0.000 1.027 162 F HN 0.323 nan 8.300 nan 0.000 0.550 163 T N -5.180 109.426 114.554 0.087 0.000 3.604 163 T HA 0.064 4.414 4.350 -0.000 0.000 0.305 163 T C 0.577 175.301 174.700 0.039 0.000 0.978 163 T CA -0.247 61.886 62.100 0.056 0.000 0.999 163 T CB -0.947 67.939 68.868 0.030 0.000 1.204 163 T HN 0.226 nan 8.240 nan 0.000 0.476 164 H N 1.964 121.001 119.070 -0.054 0.000 2.556 164 H HA 0.109 4.665 4.556 -0.000 0.000 0.268 164 H C 1.759 177.061 175.328 -0.044 0.000 0.996 164 H CA 1.165 57.171 56.048 -0.070 0.000 1.157 164 H CB 0.267 29.973 29.762 -0.093 0.000 1.355 164 H HN 0.732 nan 8.280 nan 0.000 0.597 165 E N 0.296 120.425 120.200 -0.118 0.000 1.996 165 E HA -0.173 4.176 4.350 -0.000 0.000 0.197 165 E C 1.087 177.594 176.600 -0.155 0.000 1.002 165 E CA 0.700 57.018 56.400 -0.138 0.000 0.840 165 E CB -0.350 29.323 29.700 -0.046 0.000 0.786 165 E HN 0.563 nan 8.360 nan 0.000 0.469 166 Q N 2.177 121.921 119.800 -0.094 0.000 2.500 166 Q HA 0.033 4.373 4.340 -0.000 0.000 0.173 166 Q C 0.019 175.973 176.000 -0.077 0.000 1.079 166 Q CA -0.475 55.283 55.803 -0.076 0.000 0.960 166 Q CB -0.725 27.988 28.738 -0.042 0.000 2.832 166 Q HN 0.318 nan 8.270 nan 0.000 0.476 167 N N -0.122 118.549 118.700 -0.049 0.000 2.365 167 N HA -0.108 4.632 4.740 -0.000 0.000 0.265 167 N C 0.922 176.412 175.510 -0.032 0.000 1.288 167 N CA -0.089 52.939 53.050 -0.037 0.000 0.869 167 N CB 0.209 38.683 38.487 -0.022 0.000 1.071 167 N HN 0.581 nan 8.380 nan 0.000 0.480 168 I N 4.144 124.694 120.570 -0.032 0.000 2.700 168 I HA -0.241 3.929 4.170 -0.000 0.000 0.261 168 I C 1.264 177.374 176.117 -0.013 0.000 1.219 168 I CA 0.991 62.276 61.300 -0.025 0.000 1.463 168 I CB -0.080 37.906 38.000 -0.023 0.000 1.092 168 I HN 0.641 nan 8.210 nan 0.000 0.452 169 N N 0.589 119.285 118.700 -0.007 0.000 2.250 169 N HA -0.149 4.590 4.740 -0.000 0.000 0.181 169 N C 1.767 177.283 175.510 0.009 0.000 1.017 169 N CA 0.842 53.895 53.050 0.004 0.000 0.866 169 N CB -0.313 38.177 38.487 0.005 0.000 0.985 169 N HN 0.365 nan 8.380 nan 0.000 0.429 170 E N 1.432 121.635 120.200 0.004 0.000 2.106 170 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 170 E C 1.919 178.526 176.600 0.012 0.000 0.984 170 E CA 0.631 57.037 56.400 0.010 0.000 0.806 170 E CB 0.073 29.775 29.700 0.004 0.000 0.750 170 E HN 0.269 nan 8.360 nan 0.000 0.458 171 R N 0.124 120.624 120.500 -0.001 0.000 2.080 171 R HA -0.075 4.265 4.340 -0.000 0.000 0.236 171 R C 2.585 178.887 176.300 0.003 0.000 1.137 171 R CA 1.610 57.706 56.100 -0.007 0.000 0.943 171 R CB -0.362 29.924 30.300 -0.023 0.000 0.846 171 R HN 0.190 nan 8.270 nan 0.000 0.431 172 I N 0.691 121.264 120.570 0.006 0.000 2.361 172 I HA -0.300 3.870 4.170 -0.000 0.000 0.251 172 I C 2.494 178.643 176.117 0.053 0.000 1.133 172 I CA 1.229 62.543 61.300 0.023 0.000 1.413 172 I CB -0.296 37.718 38.000 0.023 0.000 1.073 172 I HN 0.205 nan 8.210 nan 0.000 0.424 173 K N 1.660 122.089 120.400 0.049 0.000 2.025 173 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 173 K C 2.205 178.855 176.600 0.084 0.000 1.049 173 K CA 1.341 57.668 56.287 0.066 0.000 0.933 173 K CB -0.090 32.441 32.500 0.051 0.000 0.714 173 K HN 0.225 nan 8.250 nan 0.000 0.438 174 L N 0.550 121.814 121.223 0.069 0.000 2.083 174 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 174 L C 2.708 179.650 176.870 0.121 0.000 1.083 174 L CA 0.994 55.884 54.840 0.084 0.000 0.752 174 L CB -0.335 41.756 42.059 0.054 0.000 0.899 174 L HN 0.362 nan 8.230 nan 0.000 0.433 175 M N 0.297 119.954 119.600 0.096 0.000 2.117 175 M HA -0.208 4.272 4.480 -0.000 0.000 0.262 175 M C 1.751 178.170 176.300 0.198 0.000 1.065 175 M CA 1.944 57.316 55.300 0.121 0.000 1.114 175 M CB -0.602 32.023 32.600 0.042 0.000 1.361 175 M HN 0.172 nan 8.290 nan 0.000 0.408 176 N N -0.804 118.006 118.700 0.183 0.000 2.244 176 N HA -0.148 4.592 4.740 -0.000 0.000 0.183 176 N C 1.581 177.233 175.510 0.237 0.000 1.016 176 N CA 0.535 53.738 53.050 0.255 0.000 0.866 176 N CB -0.082 38.573 38.487 0.280 0.000 0.980 176 N HN 0.171 nan 8.380 nan 0.000 0.430 177 K N 1.082 121.599 120.400 0.195 0.000 2.097 177 K HA -0.097 4.223 4.320 -0.000 0.000 0.205 177 K C 1.670 178.364 176.600 0.156 0.000 1.050 177 K CA 0.893 57.281 56.287 0.168 0.000 0.938 177 K CB -0.429 32.157 32.500 0.144 0.000 0.718 177 K HN 0.158 nan 8.250 nan 0.000 0.442 178 F N 1.540 121.535 119.950 0.074 0.000 2.051 178 F HA -0.188 4.339 4.527 -0.000 0.000 0.296 178 F C 2.175 178.033 175.800 0.096 0.000 1.122 178 F CA 1.813 59.858 58.000 0.075 0.000 1.201 178 F CB -0.684 38.334 39.000 0.029 0.000 0.978 178 F HN -0.055 nan 8.300 nan 0.000 0.472 179 S N 0.322 115.931 115.700 -0.151 0.000 2.380 179 S HA -0.358 4.111 4.470 -0.000 0.000 0.229 179 S C 2.000 176.408 174.600 -0.320 0.000 1.043 179 S CA 1.740 59.752 58.200 -0.313 0.000 1.038 179 S CB -0.714 62.171 63.200 -0.524 0.000 0.872 179 S HN 0.634 nan 8.310 nan 0.000 0.456 180 Q N 0.525 120.198 119.800 -0.212 0.000 1.967 180 Q HA -0.132 4.208 4.340 -0.000 0.000 0.202 180 Q C 2.110 178.098 176.000 -0.021 0.000 0.985 180 Q CA 1.441 57.244 55.803 -0.000 0.000 0.839 180 Q CB -0.229 28.628 28.738 0.198 0.000 0.906 180 Q HN 0.379 nan 8.270 nan 0.000 0.423 181 I N 0.776 121.324 120.570 -0.036 0.000 2.113 181 I HA -0.323 3.847 4.170 -0.000 0.000 0.242 181 I C 2.359 178.417 176.117 -0.098 0.000 1.057 181 I CA 1.577 62.850 61.300 -0.044 0.000 1.314 181 I CB -1.563 36.425 38.000 -0.020 0.000 1.022 181 I HN 0.309 nan 8.210 nan 0.000 0.408 182 F N 1.400 121.122 119.950 -0.380 0.000 2.043 182 F HA -0.241 4.286 4.527 -0.000 0.000 0.297 182 F C 2.541 178.187 175.800 -0.257 0.000 1.121 182 F CA 1.755 59.534 58.000 -0.368 0.000 1.199 182 F CB -0.510 38.158 39.000 -0.554 0.000 0.968 182 F HN -0.083 nan 8.300 nan 0.000 0.478 183 L N -0.020 121.136 121.223 -0.111 0.000 2.079 183 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 183 L C 1.397 178.194 176.870 -0.121 0.000 1.081 183 L CA 1.203 55.943 54.840 -0.166 0.000 0.752 183 L CB -0.718 41.343 42.059 0.002 0.000 0.896 183 L HN 0.175 nan 8.230 nan 0.000 0.433 184 N N 0.217 118.873 118.700 -0.073 0.000 2.416 184 N HA 0.008 4.748 4.740 -0.000 0.000 0.215 184 N C 1.170 176.616 175.510 -0.107 0.000 1.208 184 N CA 0.696 53.720 53.050 -0.042 0.000 0.834 184 N CB 0.645 39.135 38.487 0.004 0.000 1.072 184 N HN 0.353 nan 8.380 nan 0.000 0.472 185 G N -0.739 107.929 108.800 -0.220 0.000 2.801 185 G HA2 0.110 4.070 3.960 -0.000 0.000 0.213 185 G HA3 0.110 4.070 3.960 -0.000 0.000 0.213 185 G C 1.440 176.152 174.900 -0.314 0.000 1.052 185 G CA -0.138 44.802 45.100 -0.266 0.000 0.868 185 G HN 0.113 nan 8.290 nan 0.000 0.589 186 L N 0.650 121.655 121.223 -0.363 0.000 2.005 186 L HA 0.151 4.491 4.340 -0.000 0.000 0.207 186 L C 1.468 178.244 176.870 -0.156 0.000 1.072 186 L CA 0.841 55.476 54.840 -0.342 0.000 0.744 186 L CB -0.283 41.511 42.059 -0.442 0.000 0.895 186 L HN 0.091 nan 8.230 nan 0.000 0.433 187 S N 0.000 115.668 115.700 -0.053 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.204 58.200 0.006 0.000 1.107 187 S CB 0.000 63.256 63.200 0.094 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517