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 1jtx_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 0.000 175.514 175.510 0.006 0.000 1.280 2 N CA 0.000 53.052 53.050 0.003 0.000 0.885 2 N CB 0.000 38.483 38.487 -0.007 0.000 1.341 3 L N -0.430 120.792 121.223 -0.001 0.000 3.705 3 L HA 0.226 4.567 4.340 0.001 0.000 0.382 3 L C 0.929 177.789 176.870 -0.018 0.000 0.971 3 L CA 0.463 55.309 54.840 0.011 0.000 1.566 3 L CB -0.513 41.571 42.059 0.043 0.000 2.300 3 L HN 0.666 nan 8.230 nan 0.000 0.609 4 K N 0.550 120.880 120.400 -0.116 0.000 2.128 4 K HA -0.037 4.283 4.320 0.001 0.000 0.202 4 K C 0.836 177.374 176.600 -0.104 0.000 1.050 4 K CA 1.584 57.662 56.287 -0.348 0.000 0.966 4 K CB 0.303 32.273 32.500 -0.884 0.000 0.759 4 K HN 0.124 nan 8.250 nan 0.000 0.454 5 D N 0.873 121.231 120.400 -0.069 0.000 2.317 5 D HA -0.071 4.569 4.640 0.001 0.000 0.211 5 D C 1.624 177.924 176.300 0.000 0.000 0.966 5 D CA 0.670 54.666 54.000 -0.008 0.000 0.876 5 D CB 0.210 41.002 40.800 -0.013 0.000 0.927 5 D HN 0.155 nan 8.370 nan 0.000 0.519 6 K N 0.370 120.767 120.400 -0.005 0.000 2.097 6 K HA -0.073 4.248 4.320 0.001 0.000 0.205 6 K C 1.524 178.118 176.600 -0.010 0.000 1.050 6 K CA 0.878 57.161 56.287 -0.006 0.000 0.938 6 K CB -0.240 32.260 32.500 -0.001 0.000 0.718 6 K HN -0.025 nan 8.250 nan 0.000 0.442 7 I N 0.830 121.412 120.570 0.020 0.000 2.193 7 I HA -0.149 4.021 4.170 0.001 0.000 0.240 7 I C 2.011 178.079 176.117 -0.083 0.000 1.084 7 I CA 1.076 62.380 61.300 0.007 0.000 1.365 7 I CB -0.468 37.629 38.000 0.163 0.000 1.064 7 I HN 0.116 nan 8.210 nan 0.000 0.410 8 L N 0.031 121.220 121.223 -0.056 0.000 2.089 8 L HA -0.231 4.110 4.340 0.001 0.000 0.213 8 L C 2.452 179.261 176.870 -0.102 0.000 1.079 8 L CA 1.689 56.454 54.840 -0.125 0.000 0.758 8 L CB -1.152 40.887 42.059 -0.033 0.000 0.891 8 L HN 0.414 nan 8.230 nan 0.000 0.433 9 G N -1.034 107.726 108.800 -0.065 0.000 2.404 9 G HA2 -0.151 3.810 3.960 0.001 0.000 0.214 9 G HA3 -0.151 3.810 3.960 0.001 0.000 0.214 9 G C 1.549 176.393 174.900 -0.092 0.000 1.189 9 G CA 0.682 45.746 45.100 -0.060 0.000 0.789 9 G HN 0.167 nan 8.290 nan 0.000 0.533 10 V N 1.758 121.611 119.914 -0.101 0.000 2.392 10 V HA -0.148 3.973 4.120 0.001 0.000 0.249 10 V C 3.298 179.268 176.094 -0.207 0.000 1.059 10 V CA 2.002 64.227 62.300 -0.124 0.000 1.051 10 V CB -0.819 30.941 31.823 -0.105 0.000 0.658 10 V HN 0.480 nan 8.190 nan 0.000 0.455 11 A N 0.307 122.966 122.820 -0.267 0.000 1.858 11 A HA -0.272 4.048 4.320 0.001 0.000 0.216 11 A C 2.350 179.627 177.584 -0.512 0.000 1.190 11 A CA 2.188 53.927 52.037 -0.496 0.000 0.617 11 A CB -0.568 18.166 19.000 -0.443 0.000 0.827 11 A HN 0.545 nan 8.150 nan 0.000 0.443 12 K N -0.510 119.761 120.400 -0.215 0.000 2.113 12 K HA -0.257 4.063 4.320 0.001 0.000 0.208 12 K C 1.878 178.442 176.600 -0.059 0.000 1.047 12 K CA 1.972 58.226 56.287 -0.055 0.000 0.928 12 K CB -0.131 32.345 32.500 -0.040 0.000 0.716 12 K HN 0.347 nan 8.250 nan 0.000 0.446 13 E N 0.954 121.088 120.200 -0.109 0.000 2.106 13 E HA -0.094 4.256 4.350 0.001 0.000 0.192 13 E C 1.914 178.463 176.600 -0.085 0.000 0.984 13 E CA 1.103 57.454 56.400 -0.082 0.000 0.806 13 E CB -0.114 29.537 29.700 -0.081 0.000 0.750 13 E HN 0.406 nan 8.360 nan 0.000 0.458 14 L N -0.850 120.272 121.223 -0.170 0.000 2.068 14 L HA -0.027 4.314 4.340 0.001 0.000 0.204 14 L C 2.304 179.159 176.870 -0.025 0.000 1.076 14 L CA 0.881 55.627 54.840 -0.157 0.000 0.753 14 L CB -0.500 41.393 42.059 -0.278 0.000 0.910 14 L HN 0.160 nan 8.230 nan 0.000 0.439 15 F N 0.075 120.037 119.950 0.020 0.000 2.202 15 F HA -0.266 4.261 4.527 0.001 0.000 0.301 15 F C 2.358 178.183 175.800 0.042 0.000 1.082 15 F CA 0.815 58.868 58.000 0.088 0.000 1.313 15 F CB -0.135 38.980 39.000 0.191 0.000 1.024 15 F HN 0.051 nan 8.300 nan 0.000 0.495 16 I N 0.340 121.009 120.570 0.164 0.000 2.716 16 I HA -0.211 3.960 4.170 0.001 0.000 0.259 16 I C 2.245 178.369 176.117 0.012 0.000 1.172 16 I CA 1.029 62.357 61.300 0.046 0.000 1.478 16 I CB -0.161 37.831 38.000 -0.013 0.000 1.104 16 I HN 0.101 nan 8.210 nan 0.000 0.439 17 K N -0.416 119.995 120.400 0.019 0.000 2.284 17 K HA 0.115 4.435 4.320 0.001 0.000 0.198 17 K C 1.150 177.760 176.600 0.017 0.000 1.048 17 K CA 0.670 56.959 56.287 0.004 0.000 0.987 17 K CB 0.134 32.629 32.500 -0.009 0.000 0.800 17 K HN 0.136 nan 8.250 nan 0.000 0.486 18 N N 0.535 119.262 118.700 0.045 0.000 2.210 18 N HA 0.138 4.879 4.740 0.001 0.000 0.203 18 N C 0.341 175.903 175.510 0.086 0.000 1.175 18 N CA 0.820 53.900 53.050 0.050 0.000 0.894 18 N CB 1.433 39.941 38.487 0.036 0.000 1.041 18 N HN 0.396 nan 8.380 nan 0.000 0.506 19 G N 0.983 109.868 108.800 0.142 0.000 2.757 19 G HA2 -0.323 3.637 3.960 0.001 0.000 0.638 19 G HA3 -0.323 3.637 3.960 0.001 0.000 0.638 19 G C 0.083 175.131 174.900 0.247 0.000 1.344 19 G CA -0.003 45.196 45.100 0.165 0.000 0.855 19 G HN 0.157 nan 8.290 nan 0.000 0.537 20 Y N 1.592 121.914 120.300 0.036 0.000 2.144 20 Y HA -0.066 4.485 4.550 0.001 0.000 0.272 20 Y C 2.961 178.887 175.900 0.044 0.000 1.092 20 Y CA 2.558 60.614 58.100 -0.072 0.000 1.080 20 Y CB -0.491 37.754 38.460 -0.358 0.000 1.003 20 Y HN 0.593 nan 8.280 nan 0.000 0.477 21 N N 0.783 119.510 118.700 0.046 0.000 2.187 21 N HA -0.263 4.477 4.740 0.001 0.000 0.194 21 N C 1.645 177.113 175.510 -0.069 0.000 1.002 21 N CA 1.643 54.669 53.050 -0.040 0.000 0.882 21 N CB -0.909 37.606 38.487 0.046 0.000 1.003 21 N HN 0.509 nan 8.380 nan 0.000 0.443 22 A N -0.139 122.672 122.820 -0.016 0.000 2.235 22 A HA 0.081 4.402 4.320 0.001 0.000 0.208 22 A C 0.642 178.221 177.584 -0.007 0.000 1.172 22 A CA 0.333 52.368 52.037 -0.003 0.000 0.786 22 A CB -0.004 19.007 19.000 0.019 0.000 0.804 22 A HN 0.142 nan 8.150 nan 0.000 0.479 23 T N 1.756 116.305 114.554 -0.009 0.000 2.756 23 T HA 0.454 4.805 4.350 0.001 0.000 0.290 23 T C 0.026 174.705 174.700 -0.035 0.000 0.985 23 T CA -0.169 61.931 62.100 0.000 0.000 0.955 23 T CB 1.080 70.002 68.868 0.090 0.000 0.930 23 T HN 0.390 nan 8.240 nan 0.000 0.451 24 T N -0.250 114.277 114.554 -0.044 0.000 2.907 24 T HA 0.299 4.650 4.350 0.001 0.000 0.284 24 T C 1.830 176.510 174.700 -0.034 0.000 1.004 24 T CA -0.655 61.428 62.100 -0.028 0.000 1.063 24 T CB 1.289 70.148 68.868 -0.014 0.000 0.992 24 T HN 0.576 nan 8.240 nan 0.000 0.483 25 T N -0.546 114.007 114.554 -0.002 0.000 2.897 25 T HA -0.036 4.314 4.350 0.001 0.000 0.271 25 T C 2.160 176.831 174.700 -0.049 0.000 1.084 25 T CA 1.220 63.307 62.100 -0.023 0.000 1.123 25 T CB -1.000 67.871 68.868 0.005 0.000 0.865 25 T HN 0.792 nan 8.240 nan 0.000 0.496 26 G N 0.833 109.617 108.800 -0.026 0.000 2.394 26 G HA2 -0.113 3.847 3.960 0.001 0.000 0.215 26 G HA3 -0.113 3.847 3.960 0.001 0.000 0.215 26 G C 1.426 176.304 174.900 -0.037 0.000 1.165 26 G CA 0.680 45.766 45.100 -0.024 0.000 0.784 26 G HN 0.646 nan 8.290 nan 0.000 0.535 27 E N -0.074 120.098 120.200 -0.046 0.000 2.208 27 E HA -0.057 4.293 4.350 0.001 0.000 0.193 27 E C 2.344 178.895 176.600 -0.081 0.000 0.988 27 E CA 0.120 56.487 56.400 -0.056 0.000 0.828 27 E CB -0.013 29.652 29.700 -0.059 0.000 0.763 27 E HN 0.271 nan 8.360 nan 0.000 0.478 28 I N 0.966 121.474 120.570 -0.104 0.000 2.090 28 I HA -0.245 3.925 4.170 0.001 0.000 0.236 28 I C 2.499 178.562 176.117 -0.090 0.000 1.064 28 I CA 0.819 62.038 61.300 -0.136 0.000 1.324 28 I CB -1.317 36.590 38.000 -0.156 0.000 1.044 28 I HN 0.079 nan 8.210 nan 0.000 0.399 29 V N 2.248 122.121 119.914 -0.068 0.000 2.214 29 V HA -0.313 3.808 4.120 0.001 0.000 0.247 29 V C 2.412 178.488 176.094 -0.031 0.000 1.051 29 V CA 2.648 64.922 62.300 -0.042 0.000 1.003 29 V CB -1.062 30.735 31.823 -0.045 0.000 0.635 29 V HN 0.558 nan 8.190 nan 0.000 0.447 30 K N -0.084 120.298 120.400 -0.030 0.000 2.585 30 K HA -0.115 4.205 4.320 0.001 0.000 0.194 30 K C 1.596 178.180 176.600 -0.026 0.000 1.037 30 K CA 1.316 57.590 56.287 -0.022 0.000 0.964 30 K CB -0.145 32.344 32.500 -0.018 0.000 0.787 30 K HN 0.394 nan 8.250 nan 0.000 0.488 31 L N 0.753 121.954 121.223 -0.038 0.000 2.575 31 L HA 0.127 4.467 4.340 0.001 0.000 0.228 31 L C 1.201 178.049 176.870 -0.037 0.000 1.075 31 L CA 0.620 55.436 54.840 -0.040 0.000 0.867 31 L CB 0.709 42.733 42.059 -0.057 0.000 1.097 31 L HN 0.331 nan 8.230 nan 0.000 0.485 32 S N -1.683 113.996 115.700 -0.035 0.000 2.561 32 S HA 0.182 4.652 4.470 0.001 0.000 0.245 32 S C 0.345 174.941 174.600 -0.007 0.000 1.001 32 S CA -0.399 57.787 58.200 -0.024 0.000 1.002 32 S CB -0.545 62.639 63.200 -0.027 0.000 0.805 32 S HN 0.364 nan 8.310 nan 0.000 0.458 33 E N 0.763 120.958 120.200 -0.008 0.000 2.122 33 E HA -0.206 4.145 4.350 0.001 0.000 0.198 33 E C 0.173 176.780 176.600 0.012 0.000 1.352 33 E CA 0.762 57.162 56.400 0.001 0.000 0.705 33 E CB -1.593 28.108 29.700 0.002 0.000 1.084 33 E HN 0.587 nan 8.360 nan 0.000 0.337 34 S N -0.765 114.943 115.700 0.014 0.000 3.379 34 S HA 0.762 5.233 4.470 0.001 0.000 0.273 34 S C -0.830 173.783 174.600 0.021 0.000 1.027 34 S CA 0.083 58.300 58.200 0.029 0.000 1.098 34 S CB 1.563 64.792 63.200 0.048 0.000 1.317 34 S HN 0.394 nan 8.310 nan 0.000 0.715 35 S N -0.063 115.653 115.700 0.026 0.000 2.546 35 S HA 0.473 4.944 4.470 0.001 0.000 0.274 35 S C 0.303 174.892 174.600 -0.019 0.000 1.121 35 S CA -0.711 57.497 58.200 0.013 0.000 0.887 35 S CB 1.645 64.864 63.200 0.032 0.000 1.094 35 S HN 0.755 nan 8.310 nan 0.000 0.474 36 K N 1.615 121.986 120.400 -0.048 0.000 2.059 36 K HA -0.144 4.177 4.320 0.001 0.000 0.212 36 K C 2.013 178.497 176.600 -0.193 0.000 1.050 36 K CA 2.121 58.300 56.287 -0.180 0.000 0.927 36 K CB -1.111 31.371 32.500 -0.031 0.000 0.714 36 K HN 0.856 nan 8.250 nan 0.000 0.447 37 G N 0.743 109.585 108.800 0.072 0.000 2.422 37 G HA2 -0.328 3.633 3.960 0.001 0.000 0.218 37 G HA3 -0.328 3.633 3.960 0.001 0.000 0.218 37 G C 1.289 176.282 174.900 0.155 0.000 1.146 37 G CA 1.157 46.378 45.100 0.201 0.000 0.769 37 G HN 0.420 nan 8.290 nan 0.000 0.547 38 N N 0.498 119.256 118.700 0.096 0.000 2.039 38 N HA -0.072 4.668 4.740 0.001 0.000 0.193 38 N C 2.162 177.759 175.510 0.145 0.000 1.044 38 N CA 1.377 54.509 53.050 0.136 0.000 0.847 38 N CB -0.512 38.054 38.487 0.132 0.000 1.030 38 N HN 0.285 nan 8.380 nan 0.000 0.422 39 L N -0.775 120.499 121.223 0.085 0.000 2.081 39 L HA -0.238 4.103 4.340 0.001 0.000 0.212 39 L C 1.622 178.596 176.870 0.172 0.000 1.080 39 L CA 1.401 56.330 54.840 0.150 0.000 0.754 39 L CB -0.389 41.654 42.059 -0.026 0.000 0.893 39 L HN 0.321 nan 8.230 nan 0.000 0.433 40 Y N -2.054 118.364 120.300 0.197 0.000 2.373 40 Y HA -0.248 4.302 4.550 0.001 0.000 0.293 40 Y C 2.205 178.184 175.900 0.131 0.000 1.129 40 Y CA 0.904 59.102 58.100 0.165 0.000 1.226 40 Y CB -0.828 37.709 38.460 0.130 0.000 1.000 40 Y HN 0.301 nan 8.280 nan 0.000 0.549 41 Y N -0.036 120.316 120.300 0.086 0.000 2.153 41 Y HA -0.185 4.365 4.550 0.001 0.000 0.289 41 Y C 2.454 178.238 175.900 -0.193 0.000 1.127 41 Y CA 1.676 59.727 58.100 -0.081 0.000 1.131 41 Y CB -0.869 37.470 38.460 -0.201 0.000 0.995 41 Y HN 0.105 nan 8.280 nan 0.000 0.505 42 H N -0.685 117.980 119.070 -0.676 0.000 2.326 42 H HA 0.015 4.572 4.556 0.001 0.000 0.301 42 H C -0.260 174.526 175.328 -0.904 0.000 1.081 42 H CA 1.459 56.848 56.048 -1.097 0.000 1.334 42 H CB -0.390 28.505 29.762 -1.444 0.000 1.385 42 H HN 0.210 nan 8.280 nan 0.000 0.504 43 F N 0.115 120.119 119.950 0.090 0.000 2.520 43 F HA 0.322 4.850 4.527 0.001 0.000 0.322 43 F C 1.215 177.112 175.800 0.161 0.000 1.103 43 F CA -1.061 57.001 58.000 0.104 0.000 0.926 43 F CB 1.781 40.849 39.000 0.113 0.000 1.154 43 F HN -0.301 nan 8.300 nan 0.000 0.453 44 K N -0.006 120.572 120.400 0.297 0.000 1.963 44 K HA -0.027 4.294 4.320 0.001 0.000 0.216 44 K C 0.798 177.608 176.600 0.350 0.000 1.045 44 K CA 1.418 57.860 56.287 0.259 0.000 0.954 44 K CB -0.252 32.345 32.500 0.161 0.000 0.732 44 K HN 0.639 nan 8.250 nan 0.000 0.442 45 T N -0.280 114.447 114.554 0.288 0.000 2.925 45 T HA 0.157 4.507 4.350 0.001 0.000 0.285 45 T C 0.830 175.720 174.700 0.317 0.000 1.021 45 T CA -0.773 61.505 62.100 0.296 0.000 1.042 45 T CB 1.843 70.819 68.868 0.180 0.000 1.037 45 T HN 0.236 nan 8.240 nan 0.000 0.481 46 K N 1.140 121.740 120.400 0.334 0.000 2.074 46 K HA -0.212 4.108 4.320 0.001 0.000 0.209 46 K C 1.835 178.675 176.600 0.399 0.000 1.048 46 K CA 2.537 59.023 56.287 0.331 0.000 0.926 46 K CB -0.169 32.512 32.500 0.302 0.000 0.713 46 K HN 0.823 nan 8.250 nan 0.000 0.444 47 E N 0.173 120.600 120.200 0.378 0.000 2.267 47 E HA -0.218 4.133 4.350 0.001 0.000 0.197 47 E C 1.565 178.333 176.600 0.281 0.000 0.998 47 E CA 1.825 58.447 56.400 0.371 0.000 0.830 47 E CB -0.391 29.291 29.700 -0.030 0.000 0.751 47 E HN 0.460 nan 8.360 nan 0.000 0.491 48 N N -0.508 118.326 118.700 0.223 0.000 2.251 48 N HA -0.092 4.648 4.740 0.001 0.000 0.181 48 N C 1.840 177.457 175.510 0.178 0.000 1.019 48 N CA 0.734 53.896 53.050 0.185 0.000 0.862 48 N CB -0.044 38.558 38.487 0.192 0.000 0.992 48 N HN 0.238 nan 8.380 nan 0.000 0.429 49 L N 0.887 122.214 121.223 0.174 0.000 2.043 49 L HA -0.156 4.184 4.340 0.001 0.000 0.212 49 L C 1.891 178.772 176.870 0.019 0.000 1.075 49 L CA 1.760 56.553 54.840 -0.079 0.000 0.752 49 L CB -1.204 40.728 42.059 -0.212 0.000 0.891 49 L HN 0.211 nan 8.230 nan 0.000 0.432 50 F N -0.682 119.281 119.950 0.022 0.000 2.163 50 F HA -0.117 4.410 4.527 0.001 0.000 0.297 50 F C 2.176 177.809 175.800 -0.279 0.000 1.094 50 F CA 1.458 59.390 58.000 -0.114 0.000 1.290 50 F CB -0.250 38.575 39.000 -0.290 0.000 1.017 50 F HN 0.069 nan 8.300 nan 0.000 0.483 51 L N 0.140 121.373 121.223 0.016 0.000 2.079 51 L HA -0.229 4.112 4.340 0.001 0.000 0.210 51 L C 2.493 179.304 176.870 -0.098 0.000 1.081 51 L CA 1.932 56.727 54.840 -0.075 0.000 0.752 51 L CB -0.542 41.544 42.059 0.046 0.000 0.896 51 L HN 0.309 nan 8.230 nan 0.000 0.433 52 E N 0.514 120.687 120.200 -0.046 0.000 2.015 52 E HA -0.234 4.116 4.350 0.001 0.000 0.191 52 E C 2.328 178.870 176.600 -0.097 0.000 0.991 52 E CA 1.171 57.557 56.400 -0.024 0.000 0.802 52 E CB -0.070 29.665 29.700 0.059 0.000 0.759 52 E HN 0.415 nan 8.360 nan 0.000 0.447 53 I N 0.921 121.392 120.570 -0.166 0.000 2.181 53 I HA -0.336 3.835 4.170 0.001 0.000 0.247 53 I C 2.561 178.540 176.117 -0.229 0.000 1.081 53 I CA 0.867 62.050 61.300 -0.196 0.000 1.340 53 I CB -0.284 37.569 38.000 -0.246 0.000 1.036 53 I HN 0.275 nan 8.210 nan 0.000 0.417 54 L N 0.683 121.689 121.223 -0.361 0.000 2.046 54 L HA -0.226 4.114 4.340 0.001 0.000 0.208 54 L C 2.152 178.969 176.870 -0.088 0.000 1.077 54 L CA 1.861 56.527 54.840 -0.289 0.000 0.747 54 L CB -0.865 40.977 42.059 -0.362 0.000 0.896 54 L HN 0.259 nan 8.230 nan 0.000 0.432 55 N N -0.753 117.909 118.700 -0.063 0.000 2.331 55 N HA -0.073 4.667 4.740 0.001 0.000 0.180 55 N C 1.860 177.369 175.510 -0.002 0.000 1.019 55 N CA 1.148 54.193 53.050 -0.008 0.000 0.881 55 N CB 0.106 38.595 38.487 0.004 0.000 0.972 55 N HN 0.386 nan 8.380 nan 0.000 0.435 56 I N 1.492 122.052 120.570 -0.016 0.000 2.141 56 I HA -0.185 3.985 4.170 0.001 0.000 0.236 56 I C 2.132 178.253 176.117 0.006 0.000 1.071 56 I CA 0.923 62.218 61.300 -0.008 0.000 1.345 56 I CB -0.219 37.778 38.000 -0.005 0.000 1.066 56 I HN -0.022 nan 8.210 nan 0.000 0.406 57 E N 0.763 120.989 120.200 0.044 0.000 2.130 57 E HA -0.242 4.108 4.350 0.001 0.000 0.196 57 E C 2.035 178.735 176.600 0.166 0.000 0.998 57 E CA 1.108 57.594 56.400 0.144 0.000 0.806 57 E CB -0.334 29.459 29.700 0.154 0.000 0.738 57 E HN 0.408 nan 8.360 nan 0.000 0.459 58 E N 0.491 120.770 120.200 0.132 0.000 2.118 58 E HA -0.126 4.225 4.350 0.001 0.000 0.195 58 E C 2.099 178.739 176.600 0.066 0.000 0.992 58 E CA 0.727 57.178 56.400 0.086 0.000 0.804 58 E CB -0.182 29.549 29.700 0.051 0.000 0.741 58 E HN 0.079 nan 8.360 nan 0.000 0.458 59 S N 0.205 115.918 115.700 0.021 0.000 2.345 59 S HA -0.065 4.405 4.470 0.001 0.000 0.219 59 S C 1.678 176.236 174.600 -0.069 0.000 1.031 59 S CA 0.799 58.989 58.200 -0.016 0.000 0.984 59 S CB 0.045 63.229 63.200 -0.026 0.000 0.874 59 S HN 0.129 nan 8.310 nan 0.000 0.451 60 K N 0.100 120.395 120.400 -0.175 0.000 2.520 60 K HA -0.128 4.192 4.320 0.001 0.000 0.197 60 K C 1.726 178.114 176.600 -0.354 0.000 1.043 60 K CA 0.891 56.915 56.287 -0.439 0.000 0.944 60 K CB -0.160 31.784 32.500 -0.927 0.000 0.770 60 K HN 0.695 nan 8.250 nan 0.000 0.480 61 W N 1.166 122.337 121.300 -0.215 0.000 2.588 61 W HA -0.060 4.601 4.660 0.001 0.000 0.277 61 W C 1.708 178.278 176.519 0.085 0.000 1.221 61 W CA 0.241 57.594 57.345 0.015 0.000 1.355 61 W CB 0.214 29.731 29.460 0.096 0.000 1.083 61 W HN 0.065 nan 8.180 nan 0.000 0.581 62 Q N 1.047 120.760 119.800 -0.144 0.000 2.230 62 Q HA -0.184 4.156 4.340 0.001 0.000 0.202 62 Q C 1.866 177.788 176.000 -0.131 0.000 0.963 62 Q CA 1.541 57.231 55.803 -0.188 0.000 0.866 62 Q CB -0.037 28.673 28.738 -0.048 0.000 0.931 62 Q HN 0.365 nan 8.270 nan 0.000 0.452 63 E N 0.336 120.469 120.200 -0.112 0.000 2.001 63 E HA -0.250 4.100 4.350 0.001 0.000 0.193 63 E C 1.926 178.469 176.600 -0.094 0.000 0.994 63 E CA 1.170 57.514 56.400 -0.094 0.000 0.815 63 E CB -0.102 29.544 29.700 -0.091 0.000 0.770 63 E HN 0.343 nan 8.360 nan 0.000 0.453 64 Q N 0.036 119.797 119.800 -0.065 0.000 2.290 64 Q HA -0.230 4.111 4.340 0.001 0.000 0.211 64 Q C 1.765 177.739 176.000 -0.044 0.000 0.991 64 Q CA 1.738 57.545 55.803 0.007 0.000 0.893 64 Q CB -0.200 28.651 28.738 0.189 0.000 0.913 64 Q HN 0.550 nan 8.270 nan 0.000 0.428 65 W N 0.595 121.640 121.300 -0.425 0.000 2.576 65 W HA -0.071 4.590 4.660 0.001 0.000 0.275 65 W C 1.691 178.076 176.519 -0.222 0.000 1.241 65 W CA 0.947 58.034 57.345 -0.431 0.000 1.328 65 W CB 0.122 29.168 29.460 -0.691 0.000 1.092 65 W HN 0.042 nan 8.180 nan 0.000 0.586 66 K N 1.537 121.738 120.400 -0.332 0.000 2.026 66 K HA -0.171 4.149 4.320 0.001 0.000 0.208 66 K C 2.008 178.403 176.600 -0.343 0.000 1.048 66 K CA 1.951 58.004 56.287 -0.391 0.000 0.929 66 K CB -0.483 31.898 32.500 -0.198 0.000 0.713 66 K HN -0.024 nan 8.250 nan 0.000 0.439 67 K N 0.211 120.481 120.400 -0.217 0.000 2.097 67 K HA -0.099 4.221 4.320 0.001 0.000 0.205 67 K C 1.630 178.127 176.600 -0.171 0.000 1.050 67 K CA 1.632 57.826 56.287 -0.155 0.000 0.938 67 K CB 0.001 32.453 32.500 -0.080 0.000 0.718 67 K HN 0.321 nan 8.250 nan 0.000 0.442 68 E N 0.688 120.778 120.200 -0.184 0.000 2.479 68 E HA -0.092 4.259 4.350 0.001 0.000 0.193 68 E C 1.730 178.154 176.600 -0.292 0.000 1.049 68 E CA 0.027 56.346 56.400 -0.135 0.000 0.870 68 E CB 0.308 30.026 29.700 0.030 0.000 0.944 68 E HN 0.366 nan 8.360 nan 0.000 0.492 69 Q N 0.811 120.216 119.800 -0.659 0.000 2.389 69 Q HA -0.036 4.305 4.340 0.001 0.000 0.204 69 Q C 1.848 177.597 176.000 -0.419 0.000 0.944 69 Q CA 0.515 55.768 55.803 -0.917 0.000 0.908 69 Q CB -0.129 27.638 28.738 -1.619 0.000 1.002 69 Q HN 0.306 nan 8.270 nan 0.000 0.493 70 I N 1.300 121.696 120.570 -0.291 0.000 2.208 70 I HA -0.244 3.926 4.170 0.001 0.000 0.245 70 I C 1.418 177.472 176.117 -0.104 0.000 1.097 70 I CA 1.246 62.444 61.300 -0.170 0.000 1.363 70 I CB -0.179 37.741 38.000 -0.133 0.000 1.051 70 I HN 0.069 nan 8.210 nan 0.000 0.413 71 K N 1.338 121.690 120.400 -0.081 0.000 2.720 71 K HA 0.107 4.427 4.320 0.001 0.000 0.206 71 K C -0.053 176.545 176.600 -0.003 0.000 1.000 71 K CA 0.140 56.409 56.287 -0.031 0.000 1.067 71 K CB -0.195 32.300 32.500 -0.009 0.000 0.861 71 K HN 0.324 nan 8.250 nan 0.000 0.492 72 A N 0.805 123.617 122.820 -0.014 0.000 2.446 72 A HA 0.212 4.532 4.320 0.001 0.000 0.282 72 A C 0.616 178.207 177.584 0.011 0.000 1.102 72 A CA -0.951 51.106 52.037 0.033 0.000 0.737 72 A CB 0.786 19.843 19.000 0.095 0.000 1.212 72 A HN 0.256 nan 8.150 nan 0.000 0.434 73 K N 1.420 121.827 120.400 0.013 0.000 1.975 73 K HA -0.018 4.303 4.320 0.001 0.000 0.210 73 K C 0.966 177.568 176.600 0.004 0.000 1.041 73 K CA 1.656 57.941 56.287 -0.003 0.000 0.942 73 K CB -0.826 31.670 32.500 -0.006 0.000 0.729 73 K HN 0.663 nan 8.250 nan 0.000 0.439 74 T N -0.761 113.805 114.554 0.020 0.000 2.899 74 T HA 0.134 4.484 4.350 0.001 0.000 0.295 74 T C 0.528 175.269 174.700 0.069 0.000 1.033 74 T CA -0.364 61.743 62.100 0.011 0.000 1.084 74 T CB 1.144 70.013 68.868 0.001 0.000 0.979 74 T HN 0.241 nan 8.240 nan 0.000 0.532 75 N N 0.487 119.208 118.700 0.035 0.000 2.223 75 N HA -0.072 4.669 4.740 0.001 0.000 0.185 75 N C 1.964 177.693 175.510 0.365 0.000 1.016 75 N CA 0.899 54.047 53.050 0.164 0.000 0.863 75 N CB -0.300 38.258 38.487 0.119 0.000 0.983 75 N HN 0.717 nan 8.380 nan 0.000 0.429 76 R N 1.300 121.984 120.500 0.307 0.000 2.127 76 R HA -0.138 4.203 4.340 0.001 0.000 0.238 76 R C 1.360 177.986 176.300 0.544 0.000 1.134 76 R CA 1.429 57.845 56.100 0.527 0.000 0.975 76 R CB 0.016 30.546 30.300 0.383 0.000 0.865 76 R HN 0.371 nan 8.270 nan 0.000 0.447 77 E N -0.209 120.215 120.200 0.373 0.000 2.122 77 E HA -0.084 4.267 4.350 0.001 0.000 0.190 77 E C 1.801 178.634 176.600 0.389 0.000 0.977 77 E CA 0.776 57.383 56.400 0.345 0.000 0.820 77 E CB 0.212 30.026 29.700 0.189 0.000 0.770 77 E HN 0.294 nan 8.360 nan 0.000 0.462 78 K N 0.369 120.995 120.400 0.377 0.000 2.063 78 K HA -0.168 4.152 4.320 0.001 0.000 0.208 78 K C 2.022 178.888 176.600 0.443 0.000 1.048 78 K CA 0.976 57.555 56.287 0.486 0.000 0.928 78 K CB -0.287 32.466 32.500 0.422 0.000 0.713 78 K HN 0.094 nan 8.250 nan 0.000 0.442 79 F N 1.234 121.322 119.950 0.230 0.000 2.031 79 F HA -0.249 4.278 4.527 0.001 0.000 0.295 79 F C 2.185 178.095 175.800 0.182 0.000 1.133 79 F CA 1.377 59.437 58.000 0.100 0.000 1.188 79 F CB -0.718 38.286 39.000 0.008 0.000 0.974 79 F HN -0.070 nan 8.300 nan 0.000 0.473 80 Y N -0.117 120.304 120.300 0.202 0.000 2.102 80 Y HA -0.301 4.249 4.550 0.001 0.000 0.280 80 Y C 2.386 178.320 175.900 0.056 0.000 1.178 80 Y CA 2.076 60.242 58.100 0.109 0.000 1.146 80 Y CB -1.016 37.551 38.460 0.179 0.000 0.968 80 Y HN 0.191 nan 8.280 nan 0.000 0.504 81 L N -1.232 120.180 121.223 0.315 0.000 2.017 81 L HA -0.230 4.111 4.340 0.001 0.000 0.208 81 L C 2.231 179.178 176.870 0.129 0.000 1.073 81 L CA 1.687 56.683 54.840 0.261 0.000 0.745 81 L CB -1.092 41.192 42.059 0.375 0.000 0.894 81 L HN 0.313 nan 8.230 nan 0.000 0.432 82 Y N 0.796 120.999 120.300 -0.162 0.000 2.081 82 Y HA -0.361 4.189 4.550 0.001 0.000 0.280 82 Y C 2.306 178.023 175.900 -0.304 0.000 1.163 82 Y CA 2.500 60.225 58.100 -0.624 0.000 1.135 82 Y CB -0.566 37.290 38.460 -1.006 0.000 0.970 82 Y HN 0.433 nan 8.280 nan 0.000 0.498 83 N N -0.345 118.264 118.700 -0.151 0.000 2.166 83 N HA -0.186 4.555 4.740 0.001 0.000 0.186 83 N C 1.667 177.093 175.510 -0.140 0.000 1.019 83 N CA 1.233 54.205 53.050 -0.131 0.000 0.856 83 N CB -0.220 38.194 38.487 -0.122 0.000 0.993 83 N HN 0.539 nan 8.380 nan 0.000 0.426 84 E N 1.124 121.287 120.200 -0.061 0.000 2.047 84 E HA -0.107 4.243 4.350 0.001 0.000 0.191 84 E C 2.064 178.621 176.600 -0.072 0.000 0.987 84 E CA 0.749 57.136 56.400 -0.022 0.000 0.799 84 E CB -0.070 29.665 29.700 0.057 0.000 0.752 84 E HN 0.338 nan 8.360 nan 0.000 0.449 85 L N 0.895 122.082 121.223 -0.060 0.000 2.127 85 L HA -0.179 4.161 4.340 0.001 0.000 0.211 85 L C 2.474 179.228 176.870 -0.193 0.000 1.089 85 L CA 0.669 55.503 54.840 -0.009 0.000 0.757 85 L CB -0.406 41.759 42.059 0.175 0.000 0.899 85 L HN 0.074 nan 8.230 nan 0.000 0.434 86 S N 0.319 115.752 115.700 -0.446 0.000 2.387 86 S HA -0.161 4.310 4.470 0.001 0.000 0.230 86 S C 1.927 176.100 174.600 -0.713 0.000 1.035 86 S CA 1.273 58.913 58.200 -0.933 0.000 1.014 86 S CB -0.272 62.309 63.200 -1.032 0.000 0.836 86 S HN 0.348 nan 8.310 nan 0.000 0.466 87 L N 1.016 122.007 121.223 -0.387 0.000 2.313 87 L HA -0.023 4.318 4.340 0.001 0.000 0.214 87 L C 2.481 179.246 176.870 -0.174 0.000 1.119 87 L CA 1.339 56.033 54.840 -0.243 0.000 0.809 87 L CB -0.518 41.458 42.059 -0.139 0.000 0.933 87 L HN 0.472 nan 8.230 nan 0.000 0.449 88 T N -6.526 107.931 114.554 -0.162 0.000 2.985 88 T HA 0.028 4.379 4.350 0.001 0.000 0.254 88 T C 0.996 175.641 174.700 -0.092 0.000 1.021 88 T CA -0.035 62.009 62.100 -0.094 0.000 0.957 88 T CB -0.073 68.770 68.868 -0.041 0.000 1.047 88 T HN 0.041 nan 8.240 nan 0.000 0.511 89 T N 2.543 117.017 114.554 -0.133 0.000 2.855 89 T HA 0.049 4.399 4.350 0.001 0.000 0.314 89 T C 1.179 175.788 174.700 -0.152 0.000 1.077 89 T CA 0.314 62.372 62.100 -0.070 0.000 1.095 89 T CB 0.744 69.556 68.868 -0.093 0.000 0.987 89 T HN 0.638 nan 8.240 nan 0.000 0.546 90 E N 1.607 121.656 120.200 -0.252 0.000 2.472 90 E HA 0.058 4.409 4.350 0.001 0.000 0.196 90 E C -0.619 175.744 176.600 -0.394 0.000 1.033 90 E CA -0.044 56.133 56.400 -0.371 0.000 0.886 90 E CB 0.099 29.500 29.700 -0.500 0.000 0.944 90 E HN 0.705 nan 8.360 nan 0.000 0.492 91 Y N -0.253 120.072 120.300 0.041 0.000 2.361 91 Y HA 0.265 4.816 4.550 0.001 0.000 0.332 91 Y C 0.371 176.306 175.900 0.058 0.000 1.101 91 Y CA -0.770 57.377 58.100 0.079 0.000 1.137 91 Y CB 0.772 39.363 38.460 0.220 0.000 1.207 91 Y HN 0.028 nan 8.280 nan 0.000 0.463 92 Y N 0.449 120.761 120.300 0.020 0.000 2.783 92 Y HA -0.591 3.960 4.550 0.001 0.000 0.474 92 Y C 1.576 177.298 175.900 -0.297 0.000 1.145 92 Y CA 1.737 59.722 58.100 -0.192 0.000 2.768 92 Y CB -1.634 36.643 38.460 -0.304 0.000 1.125 92 Y HN 0.642 nan 8.280 nan 0.000 0.605 93 Y N 0.852 120.930 120.300 -0.370 0.000 2.332 93 Y HA -0.239 4.311 4.550 0.001 0.000 0.283 93 Y C -0.810 174.844 175.900 -0.410 0.000 1.186 93 Y CA 1.653 59.486 58.100 -0.445 0.000 1.266 93 Y CB -1.612 36.654 38.460 -0.323 0.000 0.973 93 Y HN 0.307 nan 8.280 nan 0.000 0.548 94 P HA -0.059 nan 4.420 nan 0.000 0.236 94 P C 1.000 178.157 177.300 -0.238 0.000 1.177 94 P CA 1.177 64.144 63.100 -0.220 0.000 0.773 94 P CB 0.125 31.729 31.700 -0.159 0.000 0.878 95 L N -1.550 119.491 121.223 -0.303 0.000 2.585 95 L HA 0.060 4.401 4.340 0.001 0.000 0.226 95 L C 2.212 178.916 176.870 -0.278 0.000 1.113 95 L CA 0.236 54.926 54.840 -0.249 0.000 0.876 95 L CB -0.301 41.582 42.059 -0.293 0.000 1.072 95 L HN -0.116 nan 8.230 nan 0.000 0.468 96 Q N 1.007 120.564 119.800 -0.406 0.000 2.142 96 Q HA -0.320 4.020 4.340 0.001 0.000 0.213 96 Q C 1.985 177.844 176.000 -0.235 0.000 1.004 96 Q CA 2.408 57.977 55.803 -0.390 0.000 0.883 96 Q CB -0.349 28.146 28.738 -0.405 0.000 0.939 96 Q HN 0.474 nan 8.270 nan 0.000 0.413 97 N N -0.789 117.793 118.700 -0.198 0.000 2.043 97 N HA -0.192 4.548 4.740 0.001 0.000 0.193 97 N C 1.539 177.027 175.510 -0.036 0.000 1.037 97 N CA 1.915 54.891 53.050 -0.124 0.000 0.851 97 N CB -0.286 38.133 38.487 -0.114 0.000 1.027 97 N HN 0.316 nan 8.380 nan 0.000 0.422 98 A N 0.913 123.743 122.820 0.016 0.000 1.933 98 A HA -0.053 4.267 4.320 0.001 0.000 0.218 98 A C 2.373 180.011 177.584 0.091 0.000 1.175 98 A CA 1.039 53.140 52.037 0.107 0.000 0.628 98 A CB -0.646 18.511 19.000 0.262 0.000 0.814 98 A HN 0.352 nan 8.150 nan 0.000 0.444 99 I N 0.267 120.889 120.570 0.086 0.000 2.335 99 I HA -0.249 3.922 4.170 0.001 0.000 0.251 99 I C 2.058 178.232 176.117 0.095 0.000 1.129 99 I CA 0.753 62.111 61.300 0.096 0.000 1.402 99 I CB -0.245 37.708 38.000 -0.079 0.000 1.069 99 I HN 0.278 nan 8.210 nan 0.000 0.424 100 I N 0.283 120.866 120.570 0.021 0.000 2.094 100 I HA -0.240 3.931 4.170 0.001 0.000 0.234 100 I C 2.473 178.629 176.117 0.066 0.000 1.063 100 I CA 1.470 62.789 61.300 0.031 0.000 1.328 100 I CB -1.510 36.486 38.000 -0.008 0.000 1.058 100 I HN 0.271 nan 8.210 nan 0.000 0.400 101 E N 0.328 120.550 120.200 0.037 0.000 2.136 101 E HA -0.317 4.034 4.350 0.001 0.000 0.208 101 E C 2.136 178.716 176.600 -0.034 0.000 1.035 101 E CA 2.129 58.546 56.400 0.028 0.000 0.838 101 E CB -0.377 29.370 29.700 0.078 0.000 0.748 101 E HN 0.425 nan 8.360 nan 0.000 0.459 102 F N -0.414 119.342 119.950 -0.323 0.000 2.234 102 F HA -0.184 4.343 4.527 0.001 0.000 0.299 102 F C 2.004 177.684 175.800 -0.201 0.000 1.087 102 F CA 1.168 58.807 58.000 -0.601 0.000 1.340 102 F CB -0.186 38.049 39.000 -1.275 0.000 1.031 102 F HN 0.053 nan 8.300 nan 0.000 0.500 103 Y N 0.694 121.003 120.300 0.016 0.000 2.286 103 Y HA -0.061 4.489 4.550 0.001 0.000 0.293 103 Y C 2.744 178.618 175.900 -0.044 0.000 1.124 103 Y CA 1.729 59.847 58.100 0.030 0.000 1.178 103 Y CB -0.715 37.805 38.460 0.100 0.000 1.010 103 Y HN 0.139 nan 8.280 nan 0.000 0.536 104 T N -1.963 112.646 114.554 0.092 0.000 3.113 104 T HA -0.120 4.230 4.350 0.001 0.000 0.263 104 T C 1.299 175.975 174.700 -0.039 0.000 1.143 104 T CA 1.305 63.413 62.100 0.014 0.000 1.090 104 T CB -0.322 68.534 68.868 -0.019 0.000 0.922 104 T HN 0.557 nan 8.240 nan 0.000 0.521 105 E N -1.037 119.010 120.200 -0.256 0.000 2.538 105 E HA 0.180 4.530 4.350 0.001 0.000 0.207 105 E C -0.537 175.506 176.600 -0.929 0.000 1.002 105 E CA -0.285 55.788 56.400 -0.545 0.000 0.952 105 E CB 0.466 29.762 29.700 -0.674 0.000 1.031 105 E HN 0.686 nan 8.360 nan 0.000 0.476 106 Y N -1.857 118.216 120.300 -0.378 0.000 2.957 106 Y HA 0.040 4.591 4.550 0.001 0.000 0.274 106 Y C 0.427 176.088 175.900 -0.398 0.000 1.065 106 Y CA -0.785 57.048 58.100 -0.444 0.000 1.273 106 Y CB -0.496 37.561 38.460 -0.671 0.000 1.358 106 Y HN 0.176 nan 8.280 nan 0.000 0.585 107 Y N -0.994 119.065 120.300 -0.401 0.000 2.509 107 Y HA 0.155 4.705 4.550 0.001 0.000 0.293 107 Y C 1.780 177.565 175.900 -0.193 0.000 1.133 107 Y CA 0.289 58.138 58.100 -0.418 0.000 1.283 107 Y CB -0.281 37.947 38.460 -0.386 0.000 1.001 107 Y HN -0.196 nan 8.280 nan 0.000 0.555 108 K N 1.443 121.361 120.400 -0.804 0.000 1.965 108 K HA -0.060 4.260 4.320 0.001 0.000 0.214 108 K C 0.813 177.221 176.600 -0.319 0.000 1.046 108 K CA 1.696 57.569 56.287 -0.689 0.000 0.944 108 K CB -0.963 31.210 32.500 -0.545 0.000 0.726 108 K HN 0.453 nan 8.250 nan 0.000 0.441 109 T N 0.205 114.641 114.554 -0.198 0.000 2.759 109 T HA 0.014 4.365 4.350 0.001 0.000 0.273 109 T C 0.554 175.200 174.700 -0.090 0.000 0.938 109 T CA -0.146 61.892 62.100 -0.104 0.000 1.197 109 T CB -0.033 68.813 68.868 -0.035 0.000 0.887 109 T HN 0.116 nan 8.240 nan 0.000 0.540 110 N N 2.693 121.347 118.700 -0.077 0.000 2.242 110 N HA -0.173 4.568 4.740 0.001 0.000 0.191 110 N C 1.980 177.473 175.510 -0.029 0.000 1.005 110 N CA 1.438 54.460 53.050 -0.047 0.000 0.877 110 N CB -0.380 38.088 38.487 -0.032 0.000 0.983 110 N HN 0.726 nan 8.380 nan 0.000 0.439 111 S N 0.264 115.944 115.700 -0.032 0.000 2.398 111 S HA -0.101 4.370 4.470 0.001 0.000 0.220 111 S C 1.730 176.319 174.600 -0.018 0.000 1.038 111 S CA 1.064 59.251 58.200 -0.022 0.000 1.080 111 S CB -0.276 62.908 63.200 -0.028 0.000 1.039 111 S HN 0.163 nan 8.310 nan 0.000 0.419 112 I N 2.521 123.064 120.570 -0.046 0.000 2.423 112 I HA -0.133 4.038 4.170 0.001 0.000 0.254 112 I C 2.235 178.356 176.117 0.006 0.000 1.151 112 I CA 1.390 62.667 61.300 -0.037 0.000 1.421 112 I CB -2.195 35.714 38.000 -0.152 0.000 1.079 112 I HN 0.464 nan 8.210 nan 0.000 0.431 113 N N 1.102 119.788 118.700 -0.023 0.000 2.289 113 N HA -0.186 4.555 4.740 0.001 0.000 0.184 113 N C 1.718 177.272 175.510 0.074 0.000 1.016 113 N CA 1.042 54.093 53.050 0.002 0.000 0.872 113 N CB 0.109 38.586 38.487 -0.018 0.000 0.973 113 N HN 0.413 nan 8.380 nan 0.000 0.433 114 E N -0.369 119.865 120.200 0.057 0.000 2.107 114 E HA -0.095 4.256 4.350 0.001 0.000 0.191 114 E C 1.525 178.177 176.600 0.087 0.000 0.982 114 E CA 0.652 57.093 56.400 0.068 0.000 0.809 114 E CB 0.097 29.824 29.700 0.046 0.000 0.756 114 E HN 0.240 nan 8.360 nan 0.000 0.459 115 K N 0.262 120.715 120.400 0.088 0.000 2.148 115 K HA -0.033 4.287 4.320 0.001 0.000 0.204 115 K C 1.985 178.671 176.600 0.143 0.000 1.050 115 K CA 0.811 57.158 56.287 0.101 0.000 0.942 115 K CB -0.040 32.515 32.500 0.093 0.000 0.724 115 K HN 0.166 nan 8.250 nan 0.000 0.446 116 M N 0.526 120.242 119.600 0.193 0.000 2.098 116 M HA -0.085 4.396 4.480 0.001 0.000 0.262 116 M C 1.493 177.947 176.300 0.257 0.000 1.072 116 M CA 1.486 56.959 55.300 0.289 0.000 1.133 116 M CB -1.330 31.548 32.600 0.462 0.000 1.344 116 M HN 0.037 nan 8.290 nan 0.000 0.414 117 N N 0.305 119.144 118.700 0.232 0.000 2.443 117 N HA -0.123 4.618 4.740 0.001 0.000 0.184 117 N C 1.559 177.147 175.510 0.131 0.000 1.037 117 N CA 0.803 53.960 53.050 0.178 0.000 0.896 117 N CB -0.060 38.517 38.487 0.150 0.000 0.959 117 N HN 0.325 nan 8.380 nan 0.000 0.442 118 K N 0.720 121.194 120.400 0.123 0.000 1.967 118 K HA -0.014 4.306 4.320 0.001 0.000 0.212 118 K C 1.672 178.335 176.600 0.104 0.000 1.044 118 K CA 0.892 57.236 56.287 0.095 0.000 0.942 118 K CB -0.168 32.382 32.500 0.085 0.000 0.726 118 K HN 0.073 nan 8.250 nan 0.000 0.440 119 L N 1.254 122.549 121.223 0.120 0.000 2.043 119 L HA -0.230 4.111 4.340 0.001 0.000 0.212 119 L C 2.537 179.508 176.870 0.168 0.000 1.075 119 L CA 1.180 56.097 54.840 0.129 0.000 0.752 119 L CB -0.624 41.516 42.059 0.134 0.000 0.891 119 L HN 0.295 nan 8.230 nan 0.000 0.432 120 E N 0.441 120.755 120.200 0.190 0.000 2.049 120 E HA -0.222 4.128 4.350 0.001 0.000 0.198 120 E C 1.905 178.608 176.600 0.172 0.000 1.007 120 E CA 1.320 57.857 56.400 0.228 0.000 0.809 120 E CB -0.578 29.225 29.700 0.172 0.000 0.749 120 E HN 0.524 nan 8.360 nan 0.000 0.450 121 N N 0.849 119.614 118.700 0.108 0.000 2.443 121 N HA -0.134 4.606 4.740 0.001 0.000 0.184 121 N C 1.659 177.206 175.510 0.061 0.000 1.037 121 N CA 0.628 53.712 53.050 0.056 0.000 0.896 121 N CB -0.081 38.427 38.487 0.034 0.000 0.959 121 N HN 0.247 nan 8.380 nan 0.000 0.442 122 K N 0.048 120.506 120.400 0.098 0.000 2.137 122 K HA -0.105 4.215 4.320 0.001 0.000 0.202 122 K C 1.811 178.490 176.600 0.132 0.000 1.052 122 K CA 0.458 56.802 56.287 0.095 0.000 0.961 122 K CB -0.052 32.500 32.500 0.087 0.000 0.741 122 K HN 0.157 nan 8.250 nan 0.000 0.452 123 Y N 0.699 121.013 120.300 0.022 0.000 2.516 123 Y HA 0.100 4.651 4.550 0.001 0.000 0.291 123 Y C 1.196 177.185 175.900 0.149 0.000 1.131 123 Y CA 0.671 58.786 58.100 0.025 0.000 1.281 123 Y CB 0.127 38.525 38.460 -0.102 0.000 1.013 123 Y HN -0.006 nan 8.280 nan 0.000 0.554 124 I N -0.460 120.024 120.570 -0.143 0.000 3.854 124 I HA -0.033 4.137 4.170 0.001 0.000 0.312 124 I C 1.869 178.015 176.117 0.049 0.000 1.273 124 I CA 0.670 61.884 61.300 -0.143 0.000 1.298 124 I CB -0.269 37.650 38.000 -0.136 0.000 1.071 124 I HN 0.091 nan 8.210 nan 0.000 0.428 125 D N 2.527 122.954 120.400 0.046 0.000 2.160 125 D HA -0.286 4.355 4.640 0.001 0.000 0.189 125 D C 2.166 178.530 176.300 0.107 0.000 1.003 125 D CA 2.380 56.430 54.000 0.083 0.000 0.846 125 D CB 0.098 40.940 40.800 0.070 0.000 0.949 125 D HN 0.290 nan 8.370 nan 0.000 0.446 126 A N -0.705 122.113 122.820 -0.004 0.000 1.859 126 A HA -0.240 4.080 4.320 0.001 0.000 0.217 126 A C 2.434 179.910 177.584 -0.180 0.000 1.198 126 A CA 2.056 54.009 52.037 -0.140 0.000 0.629 126 A CB -1.553 17.158 19.000 -0.482 0.000 0.830 126 A HN 0.484 nan 8.150 nan 0.000 0.446 127 Y N -0.992 119.182 120.300 -0.211 0.000 2.151 127 Y HA -0.280 4.270 4.550 0.001 0.000 0.284 127 Y C 2.497 178.495 175.900 0.163 0.000 1.166 127 Y CA 2.017 60.071 58.100 -0.078 0.000 1.163 127 Y CB -0.821 37.678 38.460 0.066 0.000 0.974 127 Y HN 0.637 nan 8.280 nan 0.000 0.511 128 H N -0.296 118.929 119.070 0.257 0.000 2.319 128 H HA -0.171 4.385 4.556 0.000 0.000 0.299 128 H C 2.133 177.583 175.328 0.203 0.000 1.092 128 H CA 2.173 58.363 56.048 0.237 0.000 1.302 128 H CB -0.466 29.379 29.762 0.139 0.000 1.373 128 H HN 0.088 nan 8.280 nan 0.000 0.497 129 V N 0.689 120.696 119.914 0.156 0.000 2.233 129 V HA -0.292 3.828 4.120 0.001 0.000 0.247 129 V C 2.523 178.664 176.094 0.078 0.000 1.050 129 V CA 1.794 64.146 62.300 0.087 0.000 1.010 129 V CB -0.644 31.241 31.823 0.104 0.000 0.637 129 V HN 0.404 nan 8.190 nan 0.000 0.444 130 I N -0.310 120.290 120.570 0.050 0.000 2.145 130 I HA -0.255 3.915 4.170 0.001 0.000 0.244 130 I C 2.402 178.596 176.117 0.128 0.000 1.075 130 I CA 1.981 63.302 61.300 0.035 0.000 1.332 130 I CB -1.498 36.416 38.000 -0.142 0.000 1.033 130 I HN 0.237 nan 8.210 nan 0.000 0.410 131 F N 0.916 120.999 119.950 0.223 0.000 2.163 131 F HA -0.110 4.417 4.527 0.001 0.000 0.297 131 F C 2.537 178.532 175.800 0.324 0.000 1.094 131 F CA 1.298 59.439 58.000 0.234 0.000 1.290 131 F CB -0.802 38.156 39.000 -0.071 0.000 1.017 131 F HN 0.038 nan 8.300 nan 0.000 0.483 132 K N 0.495 121.029 120.400 0.223 0.000 1.969 132 K HA -0.214 4.106 4.320 0.001 0.000 0.216 132 K C 2.030 178.709 176.600 0.131 0.000 1.048 132 K CA 1.849 58.187 56.287 0.085 0.000 0.948 132 K CB -0.204 32.236 32.500 -0.099 0.000 0.726 132 K HN -0.013 nan 8.250 nan 0.000 0.442 133 E N -0.189 120.070 120.200 0.098 0.000 2.273 133 E HA -0.160 4.190 4.350 0.001 0.000 0.198 133 E C 1.878 178.482 176.600 0.008 0.000 1.002 133 E CA 1.223 57.652 56.400 0.049 0.000 0.828 133 E CB -0.386 29.339 29.700 0.041 0.000 0.747 133 E HN 0.615 nan 8.360 nan 0.000 0.491 134 G N 1.297 110.158 108.800 0.102 0.000 2.408 134 G HA2 -0.232 3.729 3.960 0.001 0.000 0.217 134 G HA3 -0.232 3.729 3.960 0.001 0.000 0.217 134 G C 1.530 176.188 174.900 -0.404 0.000 1.150 134 G CA 0.329 45.248 45.100 -0.303 0.000 0.776 134 G HN 0.204 nan 8.290 nan 0.000 0.542 135 N N 0.542 119.251 118.700 0.015 0.000 2.188 135 N HA -0.009 4.731 4.740 0.001 0.000 0.184 135 N C 2.308 177.795 175.510 -0.038 0.000 1.018 135 N CA 0.645 53.712 53.050 0.029 0.000 0.858 135 N CB -0.210 38.368 38.487 0.153 0.000 0.989 135 N HN 0.285 nan 8.380 nan 0.000 0.426 136 L N 0.612 121.819 121.223 -0.027 0.000 2.093 136 L HA -0.096 4.244 4.340 0.001 0.000 0.208 136 L C 0.887 177.714 176.870 -0.072 0.000 1.085 136 L CA 0.973 55.793 54.840 -0.034 0.000 0.755 136 L CB -0.355 41.694 42.059 -0.016 0.000 0.904 136 L HN 0.035 nan 8.230 nan 0.000 0.435 137 N N 0.159 118.786 118.700 -0.122 0.000 2.362 137 N HA 0.093 4.833 4.740 0.001 0.000 0.204 137 N C 1.064 176.462 175.510 -0.187 0.000 1.166 137 N CA 0.686 53.648 53.050 -0.147 0.000 0.831 137 N CB 0.302 38.686 38.487 -0.172 0.000 1.008 137 N HN 0.318 nan 8.380 nan 0.000 0.472 138 G N 0.556 109.251 108.800 -0.176 0.000 2.233 138 G HA2 -0.361 3.599 3.960 0.001 0.000 0.270 138 G HA3 -0.361 3.599 3.960 0.001 0.000 0.270 138 G C 0.835 175.586 174.900 -0.248 0.000 1.011 138 G CA 0.704 45.706 45.100 -0.164 0.000 0.762 138 G HN 0.495 nan 8.290 nan 0.000 0.511 139 E N -1.911 117.998 120.200 -0.486 0.000 2.216 139 E HA 0.137 4.487 4.350 0.001 0.000 0.192 139 E C 0.943 177.230 176.600 -0.521 0.000 0.988 139 E CA 1.233 57.227 56.400 -0.678 0.000 0.834 139 E CB 0.101 29.078 29.700 -1.204 0.000 0.772 139 E HN 0.896 nan 8.360 nan 0.000 0.479 140 W N -1.713 119.599 121.300 0.021 0.000 2.989 140 W HA 0.489 5.150 4.660 0.001 0.000 0.344 140 W C -1.117 175.404 176.519 0.003 0.000 1.233 140 W CA -1.101 56.249 57.345 0.008 0.000 1.187 140 W CB 0.578 30.047 29.460 0.016 0.000 1.443 140 W HN -0.417 nan 8.180 nan 0.000 0.573 141 S N 1.203 117.083 115.700 0.301 0.000 2.669 141 S HA 0.720 5.191 4.470 0.001 0.000 0.315 141 S C -1.236 173.441 174.600 0.129 0.000 1.106 141 S CA -0.478 57.828 58.200 0.178 0.000 1.107 141 S CB -0.312 62.938 63.200 0.084 0.000 0.990 141 S HN 0.400 nan 8.310 nan 0.000 0.471 142 I N 5.032 125.680 120.570 0.131 0.000 2.439 142 I HA 0.332 4.503 4.170 0.001 0.000 0.285 142 I C 0.819 176.938 176.117 0.003 0.000 1.021 142 I CA -0.642 60.661 61.300 0.006 0.000 1.091 142 I CB 1.824 39.763 38.000 -0.102 0.000 1.242 142 I HN 0.592 nan 8.210 nan 0.000 0.439 143 N N 2.996 121.685 118.700 -0.019 0.000 2.022 143 N HA -0.154 4.586 4.740 0.001 0.000 0.195 143 N C 0.279 175.784 175.510 -0.008 0.000 1.063 143 N CA 0.973 54.018 53.050 -0.008 0.000 0.851 143 N CB 0.075 38.551 38.487 -0.018 0.000 1.050 143 N HN 0.549 nan 8.380 nan 0.000 0.425 144 D N 0.390 120.771 120.400 -0.031 0.000 2.428 144 D HA 0.144 4.785 4.640 0.001 0.000 0.221 144 D C 0.690 176.963 176.300 -0.045 0.000 1.123 144 D CA -0.184 53.805 54.000 -0.019 0.000 0.869 144 D CB 1.307 42.092 40.800 -0.025 0.000 1.032 144 D HN -0.098 nan 8.370 nan 0.000 0.506 145 V N 4.424 124.342 119.914 0.008 0.000 2.270 145 V HA -0.273 3.848 4.120 0.001 0.000 0.245 145 V C 1.843 177.972 176.094 0.058 0.000 1.043 145 V CA 1.638 63.940 62.300 0.002 0.000 1.014 145 V CB -0.650 31.212 31.823 0.065 0.000 0.645 145 V HN 0.548 nan 8.190 nan 0.000 0.447 146 N N 1.095 119.889 118.700 0.156 0.000 2.069 146 N HA -0.261 4.479 4.740 0.001 0.000 0.196 146 N C 1.828 177.337 175.510 -0.001 0.000 1.024 146 N CA 2.009 55.109 53.050 0.083 0.000 0.869 146 N CB -0.632 37.869 38.487 0.023 0.000 1.035 146 N HN 0.510 nan 8.380 nan 0.000 0.434 147 A N 0.587 123.389 122.820 -0.030 0.000 1.851 147 A HA -0.156 4.165 4.320 0.001 0.000 0.216 147 A C 2.439 179.967 177.584 -0.093 0.000 1.195 147 A CA 1.909 53.912 52.037 -0.056 0.000 0.622 147 A CB -1.119 17.846 19.000 -0.058 0.000 0.831 147 A HN 0.131 nan 8.150 nan 0.000 0.444 148 V N 0.098 119.910 119.914 -0.171 0.000 2.332 148 V HA -0.257 3.863 4.120 0.001 0.000 0.248 148 V C 2.802 178.740 176.094 -0.260 0.000 1.055 148 V CA 2.369 64.502 62.300 -0.279 0.000 1.038 148 V CB -1.003 30.431 31.823 -0.647 0.000 0.651 148 V HN 0.581 nan 8.190 nan 0.000 0.450 149 S N -0.574 115.033 115.700 -0.155 0.000 2.365 149 S HA -0.280 4.190 4.470 0.001 0.000 0.225 149 S C 2.027 176.548 174.600 -0.132 0.000 1.039 149 S CA 1.852 60.068 58.200 0.028 0.000 1.033 149 S CB -0.320 62.998 63.200 0.197 0.000 0.887 149 S HN 0.571 nan 8.310 nan 0.000 0.447 150 K N 0.496 120.833 120.400 -0.105 0.000 2.057 150 K HA -0.012 4.309 4.320 0.001 0.000 0.207 150 K C 2.041 178.555 176.600 -0.143 0.000 1.049 150 K CA 1.056 57.268 56.287 -0.125 0.000 0.931 150 K CB -0.269 32.188 32.500 -0.072 0.000 0.714 150 K HN 0.257 nan 8.250 nan 0.000 0.440 151 I N 1.238 121.744 120.570 -0.107 0.000 2.151 151 I HA -0.280 3.890 4.170 0.001 0.000 0.243 151 I C 2.479 178.502 176.117 -0.158 0.000 1.080 151 I CA 1.471 62.732 61.300 -0.066 0.000 1.339 151 I CB -1.512 36.510 38.000 0.038 0.000 1.039 151 I HN 0.127 nan 8.210 nan 0.000 0.409 152 A N 1.228 123.872 122.820 -0.294 0.000 1.835 152 A HA -0.120 4.201 4.320 0.001 0.000 0.215 152 A C 2.632 179.829 177.584 -0.644 0.000 1.199 152 A CA 2.379 54.113 52.037 -0.506 0.000 0.615 152 A CB -1.106 17.631 19.000 -0.438 0.000 0.838 152 A HN 0.414 nan 8.150 nan 0.000 0.444 153 A N -0.056 122.234 122.820 -0.882 0.000 1.917 153 A HA -0.269 4.052 4.320 0.001 0.000 0.219 153 A C 1.924 179.421 177.584 -0.146 0.000 1.182 153 A CA 2.061 53.713 52.037 -0.641 0.000 0.633 153 A CB -0.959 17.659 19.000 -0.637 0.000 0.819 153 A HN 0.746 nan 8.150 nan 0.000 0.448 154 N N -0.520 118.101 118.700 -0.133 0.000 2.250 154 N HA 0.066 4.806 4.740 0.001 0.000 0.181 154 N C 1.974 177.467 175.510 -0.029 0.000 1.017 154 N CA 0.825 53.869 53.050 -0.009 0.000 0.866 154 N CB -0.202 38.270 38.487 -0.025 0.000 0.985 154 N HN 0.491 nan 8.380 nan 0.000 0.429 155 A N 0.779 123.528 122.820 -0.120 0.000 1.855 155 A HA -0.081 4.239 4.320 0.001 0.000 0.215 155 A C 2.363 179.764 177.584 -0.304 0.000 1.191 155 A CA 1.116 53.028 52.037 -0.208 0.000 0.613 155 A CB -0.857 18.008 19.000 -0.225 0.000 0.829 155 A HN 0.070 nan 8.150 nan 0.000 0.442 156 V N 1.160 120.915 119.914 -0.265 0.000 2.255 156 V HA -0.283 3.837 4.120 0.001 0.000 0.247 156 V C 2.503 178.600 176.094 0.006 0.000 1.051 156 V CA 2.299 64.493 62.300 -0.177 0.000 1.018 156 V CB -1.112 30.750 31.823 0.065 0.000 0.641 156 V HN 0.679 nan 8.190 nan 0.000 0.445 157 N N 0.923 119.727 118.700 0.174 0.000 2.192 157 N HA -0.148 4.593 4.740 0.001 0.000 0.188 157 N C 1.803 177.409 175.510 0.161 0.000 1.013 157 N CA 1.734 54.946 53.050 0.271 0.000 0.863 157 N CB -0.541 38.148 38.487 0.337 0.000 0.990 157 N HN 0.493 nan 8.380 nan 0.000 0.430 158 G N 0.352 109.243 108.800 0.151 0.000 2.402 158 G HA2 -0.119 3.841 3.960 0.001 0.000 0.216 158 G HA3 -0.119 3.841 3.960 0.001 0.000 0.216 158 G C 1.745 176.824 174.900 0.298 0.000 1.162 158 G CA 0.517 45.821 45.100 0.340 0.000 0.777 158 G HN 0.357 nan 8.290 nan 0.000 0.539 159 I N 0.312 120.907 120.570 0.042 0.000 2.202 159 I HA -0.140 4.030 4.170 0.001 0.000 0.242 159 I C 2.775 178.903 176.117 0.017 0.000 1.091 159 I CA 0.427 61.724 61.300 -0.005 0.000 1.368 159 I CB -0.289 37.627 38.000 -0.139 0.000 1.058 159 I HN 0.016 nan 8.210 nan 0.000 0.410 160 V N 0.881 120.790 119.914 -0.009 0.000 2.233 160 V HA -0.316 3.804 4.120 0.001 0.000 0.247 160 V C 2.713 178.779 176.094 -0.048 0.000 1.050 160 V CA 2.696 64.971 62.300 -0.042 0.000 1.010 160 V CB -1.131 30.660 31.823 -0.054 0.000 0.637 160 V HN 0.649 nan 8.190 nan 0.000 0.444 161 T N -2.393 112.099 114.554 -0.102 0.000 3.055 161 T HA -0.046 4.305 4.350 0.001 0.000 0.265 161 T C 1.176 175.594 174.700 -0.471 0.000 1.111 161 T CA 0.989 62.891 62.100 -0.330 0.000 1.118 161 T CB -0.409 68.156 68.868 -0.505 0.000 0.909 161 T HN 0.378 nan 8.240 nan 0.000 0.501 162 F N 2.260 122.202 119.950 -0.014 0.000 2.641 162 F HA 0.318 4.846 4.527 0.001 0.000 0.302 162 F C 1.388 177.192 175.800 0.006 0.000 1.098 162 F CA -0.294 57.702 58.000 -0.008 0.000 1.318 162 F CB 0.534 39.520 39.000 -0.023 0.000 1.035 162 F HN 0.308 nan 8.300 nan 0.000 0.551 163 T N -5.553 109.071 114.554 0.117 0.000 3.399 163 T HA 0.067 4.417 4.350 0.001 0.000 0.305 163 T C 0.856 175.594 174.700 0.063 0.000 0.983 163 T CA -0.176 61.974 62.100 0.083 0.000 0.967 163 T CB -0.936 67.965 68.868 0.056 0.000 1.186 163 T HN 0.215 nan 8.240 nan 0.000 0.504 164 H N 2.350 121.398 119.070 -0.036 0.000 2.570 164 H HA 0.014 4.571 4.556 0.001 0.000 0.280 164 H C 2.018 177.325 175.328 -0.035 0.000 1.038 164 H CA 1.494 57.511 56.048 -0.053 0.000 1.186 164 H CB 0.289 30.003 29.762 -0.079 0.000 1.339 164 H HN 0.676 nan 8.280 nan 0.000 0.615 165 E N -0.161 120.003 120.200 -0.059 0.000 2.166 165 E HA -0.056 4.295 4.350 0.001 0.000 0.192 165 E C 0.598 177.144 176.600 -0.089 0.000 0.967 165 E CA 0.005 56.355 56.400 -0.084 0.000 0.840 165 E CB -0.016 29.677 29.700 -0.012 0.000 0.795 165 E HN 0.721 nan 8.360 nan 0.000 0.470 166 Q N 1.465 121.229 119.800 -0.061 0.000 2.162 166 Q HA 0.170 4.511 4.340 0.001 0.000 0.197 166 Q C -0.030 175.934 176.000 -0.061 0.000 1.013 166 Q CA -0.740 55.034 55.803 -0.049 0.000 1.040 166 Q CB 0.067 28.793 28.738 -0.021 0.000 1.114 166 Q HN 0.071 nan 8.270 nan 0.000 0.547 167 N N 0.207 118.883 118.700 -0.040 0.000 2.374 167 N HA -0.115 4.625 4.740 0.001 0.000 0.269 167 N C 0.858 176.348 175.510 -0.034 0.000 1.310 167 N CA -0.155 52.874 53.050 -0.036 0.000 0.877 167 N CB 0.289 38.764 38.487 -0.020 0.000 1.096 167 N HN 0.688 nan 8.380 nan 0.000 0.484 168 I N 3.942 124.486 120.570 -0.044 0.000 2.800 168 I HA -0.280 3.890 4.170 0.001 0.000 0.266 168 I C 0.950 177.055 176.117 -0.019 0.000 1.249 168 I CA 0.979 62.256 61.300 -0.038 0.000 1.458 168 I CB -0.095 37.879 38.000 -0.044 0.000 1.093 168 I HN 0.637 nan 8.210 nan 0.000 0.466 169 N N 0.466 119.159 118.700 -0.012 0.000 2.305 169 N HA -0.117 4.624 4.740 0.001 0.000 0.179 169 N C 1.717 177.233 175.510 0.010 0.000 1.019 169 N CA 0.683 53.734 53.050 0.001 0.000 0.869 169 N CB -0.250 38.238 38.487 0.002 0.000 1.000 169 N HN 0.359 nan 8.380 nan 0.000 0.431 170 E N 1.670 121.874 120.200 0.006 0.000 2.077 170 E HA -0.085 4.266 4.350 0.001 0.000 0.193 170 E C 1.903 178.515 176.600 0.020 0.000 0.989 170 E CA 0.734 57.144 56.400 0.016 0.000 0.800 170 E CB 0.041 29.747 29.700 0.011 0.000 0.746 170 E HN 0.261 nan 8.360 nan 0.000 0.452 171 R N 0.173 120.677 120.500 0.007 0.000 2.094 171 R HA -0.130 4.210 4.340 0.001 0.000 0.239 171 R C 2.570 178.880 176.300 0.017 0.000 1.137 171 R CA 1.746 57.850 56.100 0.006 0.000 0.943 171 R CB -0.403 29.888 30.300 -0.014 0.000 0.850 171 R HN 0.215 nan 8.270 nan 0.000 0.433 172 I N 0.508 121.087 120.570 0.015 0.000 2.493 172 I HA -0.266 3.905 4.170 0.001 0.000 0.254 172 I C 2.452 178.606 176.117 0.062 0.000 1.160 172 I CA 1.094 62.413 61.300 0.031 0.000 1.445 172 I CB -0.206 37.809 38.000 0.026 0.000 1.086 172 I HN 0.198 nan 8.210 nan 0.000 0.433 173 K N 1.661 122.096 120.400 0.057 0.000 2.001 173 K HA -0.126 4.194 4.320 0.001 0.000 0.208 173 K C 2.142 178.801 176.600 0.098 0.000 1.048 173 K CA 1.281 57.612 56.287 0.074 0.000 0.932 173 K CB -0.074 32.459 32.500 0.055 0.000 0.715 173 K HN 0.188 nan 8.250 nan 0.000 0.437 174 L N 0.488 121.763 121.223 0.087 0.000 2.046 174 L HA -0.154 4.187 4.340 0.001 0.000 0.208 174 L C 2.698 179.662 176.870 0.156 0.000 1.077 174 L CA 1.071 55.976 54.840 0.109 0.000 0.747 174 L CB -0.424 41.682 42.059 0.080 0.000 0.896 174 L HN 0.324 nan 8.230 nan 0.000 0.432 175 M N 0.122 119.797 119.600 0.125 0.000 2.267 175 M HA -0.213 4.267 4.480 0.001 0.000 0.263 175 M C 1.599 178.035 176.300 0.226 0.000 1.063 175 M CA 1.848 57.241 55.300 0.156 0.000 1.090 175 M CB -0.703 31.941 32.600 0.073 0.000 1.392 175 M HN 0.212 nan 8.290 nan 0.000 0.422 176 N N -1.189 117.636 118.700 0.208 0.000 2.395 176 N HA -0.075 4.665 4.740 0.001 0.000 0.175 176 N C 1.481 177.154 175.510 0.270 0.000 1.029 176 N CA 0.127 53.342 53.050 0.275 0.000 0.897 176 N CB 0.061 38.707 38.487 0.266 0.000 0.991 176 N HN 0.135 nan 8.380 nan 0.000 0.441 177 K N 1.155 121.685 120.400 0.218 0.000 2.097 177 K HA -0.082 4.239 4.320 0.001 0.000 0.205 177 K C 1.642 178.348 176.600 0.176 0.000 1.050 177 K CA 0.863 57.262 56.287 0.186 0.000 0.938 177 K CB -0.357 32.237 32.500 0.157 0.000 0.718 177 K HN 0.137 nan 8.250 nan 0.000 0.442 178 F N 1.556 121.575 119.950 0.114 0.000 2.060 178 F HA -0.169 4.359 4.527 0.001 0.000 0.295 178 F C 2.136 178.034 175.800 0.163 0.000 1.120 178 F CA 1.805 59.878 58.000 0.123 0.000 1.205 178 F CB -0.660 38.391 39.000 0.085 0.000 0.986 178 F HN -0.063 nan 8.300 nan 0.000 0.470 179 S N 0.266 115.872 115.700 -0.156 0.000 2.387 179 S HA -0.322 4.148 4.470 0.001 0.000 0.230 179 S C 1.979 176.406 174.600 -0.288 0.000 1.035 179 S CA 1.547 59.599 58.200 -0.247 0.000 1.014 179 S CB -0.635 62.337 63.200 -0.381 0.000 0.836 179 S HN 0.632 nan 8.310 nan 0.000 0.466 180 Q N 0.754 120.458 119.800 -0.160 0.000 1.993 180 Q HA -0.117 4.224 4.340 0.001 0.000 0.202 180 Q C 2.120 178.109 176.000 -0.019 0.000 0.984 180 Q CA 1.432 57.257 55.803 0.037 0.000 0.837 180 Q CB -0.222 28.650 28.738 0.224 0.000 0.902 180 Q HN 0.419 nan 8.270 nan 0.000 0.423 181 I N 0.562 121.105 120.570 -0.045 0.000 2.113 181 I HA -0.308 3.862 4.170 0.001 0.000 0.242 181 I C 2.368 178.394 176.117 -0.151 0.000 1.064 181 I CA 1.506 62.767 61.300 -0.065 0.000 1.320 181 I CB -1.140 36.838 38.000 -0.036 0.000 1.028 181 I HN 0.302 nan 8.210 nan 0.000 0.406 182 F N 1.724 121.427 119.950 -0.413 0.000 2.043 182 F HA -0.247 4.280 4.527 0.001 0.000 0.297 182 F C 2.513 178.131 175.800 -0.303 0.000 1.121 182 F CA 1.823 59.575 58.000 -0.414 0.000 1.199 182 F CB -0.517 38.115 39.000 -0.615 0.000 0.968 182 F HN -0.104 nan 8.300 nan 0.000 0.478 183 L N -0.118 120.997 121.223 -0.179 0.000 2.131 183 L HA -0.260 4.081 4.340 0.001 0.000 0.210 183 L C 2.204 178.995 176.870 -0.132 0.000 1.092 183 L CA 1.515 56.240 54.840 -0.193 0.000 0.759 183 L CB -0.875 41.174 42.059 -0.018 0.000 0.903 183 L HN 0.246 nan 8.230 nan 0.000 0.435 184 N N 0.692 119.336 118.700 -0.093 0.000 2.120 184 N HA -0.143 4.597 4.740 0.001 0.000 0.188 184 N C 1.855 177.289 175.510 -0.127 0.000 1.024 184 N CA 1.536 54.554 53.050 -0.054 0.000 0.852 184 N CB -0.367 38.106 38.487 -0.023 0.000 1.003 184 N HN 0.224 nan 8.380 nan 0.000 0.424 185 G N 0.321 108.980 108.800 -0.234 0.000 2.479 185 G HA2 -0.168 3.792 3.960 0.001 0.000 0.220 185 G HA3 -0.168 3.792 3.960 0.001 0.000 0.220 185 G C 1.458 176.166 174.900 -0.319 0.000 1.115 185 G CA 0.570 45.496 45.100 -0.290 0.000 0.757 185 G HN 0.339 nan 8.290 nan 0.000 0.560 186 L N 0.910 121.921 121.223 -0.354 0.000 2.179 186 L HA 0.057 4.397 4.340 0.001 0.000 0.208 186 L C 1.976 178.782 176.870 -0.107 0.000 1.096 186 L CA 0.546 55.211 54.840 -0.292 0.000 0.779 186 L CB -0.940 40.897 42.059 -0.371 0.000 0.922 186 L HN 0.507 nan 8.230 nan 0.000 0.443 187 S N 0.000 115.679 115.700 -0.035 0.000 2.498 187 S HA 0.000 4.470 4.470 0.001 0.000 0.327 187 S CA 0.000 58.213 58.200 0.022 0.000 1.107 187 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517