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 2g0e_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 0.000 175.517 175.510 0.011 0.000 1.280 2 N CA 0.000 53.059 53.050 0.015 0.000 0.885 2 N CB 0.000 38.499 38.487 0.020 0.000 1.341 3 L N 3.346 124.582 121.223 0.021 0.000 2.141 3 L HA 0.102 4.442 4.340 -0.000 0.000 0.209 3 L C 2.271 179.137 176.870 -0.007 0.000 1.094 3 L CA 1.897 56.752 54.840 0.026 0.000 0.763 3 L CB -0.550 41.546 42.059 0.062 0.000 0.908 3 L HN 0.212 nan 8.230 nan 0.000 0.437 4 K N -0.864 119.485 120.400 -0.086 0.000 2.062 4 K HA -0.159 4.160 4.320 -0.000 0.000 0.205 4 K C 1.557 178.148 176.600 -0.016 0.000 1.051 4 K CA 1.542 57.711 56.287 -0.197 0.000 0.941 4 K CB -0.100 32.123 32.500 -0.463 0.000 0.719 4 K HN 0.321 nan 8.250 nan 0.000 0.440 5 D N 0.806 121.201 120.400 -0.008 0.000 2.219 5 D HA -0.128 4.511 4.640 -0.000 0.000 0.205 5 D C 1.745 178.044 176.300 -0.002 0.000 0.970 5 D CA 0.888 54.893 54.000 0.009 0.000 0.851 5 D CB 0.127 40.933 40.800 0.010 0.000 0.943 5 D HN 0.272 nan 8.370 nan 0.000 0.488 6 K N 0.565 120.963 120.400 -0.002 0.000 2.062 6 K HA -0.027 4.293 4.320 -0.000 0.000 0.205 6 K C 2.223 178.812 176.600 -0.019 0.000 1.051 6 K CA 0.460 56.743 56.287 -0.007 0.000 0.941 6 K CB -0.001 32.500 32.500 0.001 0.000 0.719 6 K HN 0.044 nan 8.250 nan 0.000 0.440 7 I N 1.438 122.002 120.570 -0.009 0.000 2.208 7 I HA -0.332 3.837 4.170 -0.000 0.000 0.245 7 I C 2.226 178.282 176.117 -0.101 0.000 1.097 7 I CA 1.232 62.516 61.300 -0.027 0.000 1.363 7 I CB -0.257 37.769 38.000 0.044 0.000 1.051 7 I HN 0.230 nan 8.210 nan 0.000 0.413 8 L N 0.237 121.400 121.223 -0.100 0.000 2.027 8 L HA -0.132 4.208 4.340 -0.000 0.000 0.206 8 L C 2.705 179.518 176.870 -0.095 0.000 1.074 8 L CA 1.654 56.409 54.840 -0.142 0.000 0.745 8 L CB -1.136 40.868 42.059 -0.092 0.000 0.898 8 L HN 0.311 nan 8.230 nan 0.000 0.433 9 G N -0.605 108.159 108.800 -0.060 0.000 2.402 9 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 9 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 9 G C 1.597 176.461 174.900 -0.060 0.000 1.162 9 G CA 0.785 45.857 45.100 -0.046 0.000 0.777 9 G HN 0.176 nan 8.290 nan 0.000 0.539 10 V N 1.464 121.335 119.914 -0.072 0.000 2.358 10 V HA -0.093 4.027 4.120 -0.000 0.000 0.246 10 V C 3.308 179.313 176.094 -0.148 0.000 1.047 10 V CA 1.960 64.207 62.300 -0.088 0.000 1.035 10 V CB -0.721 31.057 31.823 -0.076 0.000 0.658 10 V HN 0.461 nan 8.190 nan 0.000 0.452 11 A N -0.253 122.455 122.820 -0.187 0.000 1.933 11 A HA -0.250 4.069 4.320 -0.000 0.000 0.218 11 A C 2.341 179.774 177.584 -0.252 0.000 1.175 11 A CA 2.071 53.902 52.037 -0.345 0.000 0.628 11 A CB -0.473 18.361 19.000 -0.277 0.000 0.814 11 A HN 0.528 nan 8.150 nan 0.000 0.444 12 K N -0.503 119.856 120.400 -0.069 0.000 2.097 12 K HA -0.183 4.136 4.320 -0.000 0.000 0.206 12 K C 1.707 178.314 176.600 0.011 0.000 1.049 12 K CA 1.531 57.837 56.287 0.032 0.000 0.933 12 K CB -0.086 32.404 32.500 -0.017 0.000 0.717 12 K HN 0.356 nan 8.250 nan 0.000 0.442 13 E N 0.844 121.014 120.200 -0.049 0.000 2.047 13 E HA -0.154 4.195 4.350 -0.000 0.000 0.191 13 E C 2.081 178.649 176.600 -0.053 0.000 0.987 13 E CA 0.627 57.003 56.400 -0.041 0.000 0.799 13 E CB -0.249 29.423 29.700 -0.047 0.000 0.752 13 E HN 0.208 nan 8.360 nan 0.000 0.449 14 L N 0.262 121.403 121.223 -0.137 0.000 1.970 14 L HA -0.135 4.204 4.340 -0.000 0.000 0.212 14 L C 2.464 179.283 176.870 -0.084 0.000 1.071 14 L CA 1.558 56.296 54.840 -0.170 0.000 0.751 14 L CB -1.574 40.294 42.059 -0.319 0.000 0.889 14 L HN 0.132 nan 8.230 nan 0.000 0.432 15 F N -0.447 119.546 119.950 0.071 0.000 2.120 15 F HA -0.296 4.230 4.527 -0.001 0.000 0.300 15 F C 2.537 178.387 175.800 0.083 0.000 1.095 15 F CA 0.823 58.903 58.000 0.134 0.000 1.249 15 F CB -0.328 38.842 39.000 0.283 0.000 0.995 15 F HN 0.066 nan 8.300 nan 0.000 0.480 16 I N 0.052 120.739 120.570 0.196 0.000 2.202 16 I HA -0.298 3.871 4.170 -0.000 0.000 0.242 16 I C 2.492 178.645 176.117 0.059 0.000 1.091 16 I CA 1.461 62.815 61.300 0.090 0.000 1.368 16 I CB -0.450 37.561 38.000 0.017 0.000 1.058 16 I HN 0.066 nan 8.210 nan 0.000 0.410 17 K N 0.824 121.247 120.400 0.039 0.000 2.097 17 K HA -0.132 4.188 4.320 -0.000 0.000 0.205 17 K C 1.196 177.816 176.600 0.033 0.000 1.050 17 K CA 1.537 57.837 56.287 0.023 0.000 0.938 17 K CB 0.149 32.651 32.500 0.003 0.000 0.718 17 K HN 0.297 nan 8.250 nan 0.000 0.442 18 N N -0.299 118.432 118.700 0.052 0.000 2.170 18 N HA 0.133 4.873 4.740 -0.000 0.000 0.222 18 N C -0.292 175.277 175.510 0.098 0.000 1.218 18 N CA 0.707 53.791 53.050 0.056 0.000 0.889 18 N CB 1.471 39.974 38.487 0.028 0.000 1.083 18 N HN 0.343 nan 8.380 nan 0.000 0.520 19 G N 1.091 109.984 108.800 0.156 0.000 2.758 19 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.686 19 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.686 19 G C 0.215 175.310 174.900 0.326 0.000 1.389 19 G CA -0.123 45.094 45.100 0.194 0.000 0.845 19 G HN 0.150 nan 8.290 nan 0.000 0.572 20 Y N 1.558 121.932 120.300 0.124 0.000 2.092 20 Y HA -0.123 4.427 4.550 -0.000 0.000 0.282 20 Y C 2.833 178.828 175.900 0.158 0.000 1.126 20 Y CA 2.603 60.741 58.100 0.062 0.000 1.111 20 Y CB -0.457 37.801 38.460 -0.336 0.000 0.987 20 Y HN 0.594 nan 8.280 nan 0.000 0.489 21 N N 0.552 119.202 118.700 -0.084 0.000 2.137 21 N HA -0.221 4.519 4.740 -0.000 0.000 0.190 21 N C 1.877 177.324 175.510 -0.103 0.000 1.017 21 N CA 1.627 54.576 53.050 -0.169 0.000 0.859 21 N CB -0.711 37.760 38.487 -0.027 0.000 1.002 21 N HN 0.523 nan 8.380 nan 0.000 0.428 22 A N 0.470 123.279 122.820 -0.018 0.000 2.014 22 A HA 0.009 4.329 4.320 -0.000 0.000 0.218 22 A C 1.028 178.606 177.584 -0.010 0.000 1.163 22 A CA 0.649 52.683 52.037 -0.006 0.000 0.652 22 A CB -0.414 18.596 19.000 0.016 0.000 0.808 22 A HN 0.189 nan 8.150 nan 0.000 0.449 23 T N 1.971 116.534 114.554 0.015 0.000 2.814 23 T HA 0.403 4.753 4.350 -0.000 0.000 0.297 23 T C 0.440 175.121 174.700 -0.032 0.000 0.956 23 T CA 0.459 62.545 62.100 -0.023 0.000 1.123 23 T CB 0.724 69.549 68.868 -0.073 0.000 0.902 23 T HN 0.528 nan 8.240 nan 0.000 0.528 24 T N -0.689 113.837 114.554 -0.046 0.000 2.943 24 T HA 0.348 4.698 4.350 -0.000 0.000 0.284 24 T C 1.648 176.338 174.700 -0.016 0.000 1.015 24 T CA -0.523 61.565 62.100 -0.020 0.000 1.042 24 T CB 1.272 70.133 68.868 -0.013 0.000 1.055 24 T HN 0.548 nan 8.240 nan 0.000 0.500 25 T N -1.325 113.245 114.554 0.026 0.000 3.035 25 T HA 0.127 4.476 4.350 -0.000 0.000 0.268 25 T C 2.172 176.890 174.700 0.031 0.000 1.109 25 T CA 0.812 62.939 62.100 0.045 0.000 1.119 25 T CB -0.867 68.060 68.868 0.098 0.000 0.900 25 T HN 0.804 nan 8.240 nan 0.000 0.503 26 G N 1.596 110.409 108.800 0.021 0.000 2.404 26 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.215 26 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.215 26 G C 1.458 176.358 174.900 -0.001 0.000 1.174 26 G CA 0.622 45.733 45.100 0.017 0.000 0.780 26 G HN 0.594 nan 8.290 nan 0.000 0.537 27 E N 0.269 120.456 120.200 -0.021 0.000 2.023 27 E HA -0.136 4.214 4.350 -0.000 0.000 0.196 27 E C 2.524 179.095 176.600 -0.048 0.000 1.003 27 E CA 1.008 57.384 56.400 -0.039 0.000 0.809 27 E CB -0.264 29.398 29.700 -0.063 0.000 0.755 27 E HN 0.456 nan 8.360 nan 0.000 0.449 28 I N 0.980 121.507 120.570 -0.072 0.000 2.113 28 I HA -0.348 3.822 4.170 -0.000 0.000 0.242 28 I C 2.485 178.588 176.117 -0.024 0.000 1.064 28 I CA 1.113 62.367 61.300 -0.077 0.000 1.320 28 I CB -0.564 37.379 38.000 -0.095 0.000 1.028 28 I HN 0.018 nan 8.210 nan 0.000 0.406 29 V N 0.722 120.641 119.914 0.009 0.000 2.231 29 V HA -0.342 3.777 4.120 -0.000 0.000 0.250 29 V C 2.616 178.722 176.094 0.021 0.000 1.058 29 V CA 1.992 64.313 62.300 0.035 0.000 1.022 29 V CB -0.710 31.144 31.823 0.051 0.000 0.640 29 V HN 0.379 nan 8.190 nan 0.000 0.445 30 K N -0.293 120.112 120.400 0.009 0.000 2.097 30 K HA -0.031 4.288 4.320 -0.000 0.000 0.205 30 K C 2.006 178.604 176.600 -0.003 0.000 1.050 30 K CA 1.420 57.710 56.287 0.005 0.000 0.938 30 K CB -0.539 31.962 32.500 0.001 0.000 0.718 30 K HN 0.446 nan 8.250 nan 0.000 0.442 31 L N 0.970 122.184 121.223 -0.015 0.000 2.217 31 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 31 L C 1.814 178.674 176.870 -0.016 0.000 1.107 31 L CA 1.271 56.099 54.840 -0.021 0.000 0.783 31 L CB -0.282 41.754 42.059 -0.038 0.000 0.919 31 L HN 0.122 nan 8.230 nan 0.000 0.442 32 S N -1.820 113.873 115.700 -0.012 0.000 2.597 32 S HA 0.074 4.543 4.470 -0.000 0.000 0.224 32 S C 0.510 175.117 174.600 0.012 0.000 0.955 32 S CA -0.440 57.758 58.200 -0.003 0.000 0.933 32 S CB -0.070 63.127 63.200 -0.004 0.000 0.788 32 S HN 0.350 nan 8.310 nan 0.000 0.488 33 E N 0.749 120.956 120.200 0.012 0.000 2.183 33 E HA -0.192 4.158 4.350 -0.000 0.000 0.196 33 E C 0.183 176.802 176.600 0.032 0.000 1.364 33 E CA 0.621 57.032 56.400 0.019 0.000 0.700 33 E CB -1.526 28.183 29.700 0.014 0.000 1.106 33 E HN 0.581 nan 8.360 nan 0.000 0.347 34 S N -0.635 115.091 115.700 0.043 0.000 4.302 34 S HA 0.773 5.243 4.470 -0.000 0.000 0.218 34 S C -0.650 173.992 174.600 0.070 0.000 1.068 34 S CA 0.326 58.566 58.200 0.066 0.000 1.744 34 S CB 1.406 64.661 63.200 0.092 0.000 0.931 34 S HN 0.529 nan 8.310 nan 0.000 0.734 35 S N -0.443 115.315 115.700 0.097 0.000 2.578 35 S HA 0.470 4.940 4.470 -0.000 0.000 0.272 35 S C -0.141 174.534 174.600 0.126 0.000 1.145 35 S CA -0.881 57.374 58.200 0.092 0.000 0.835 35 S CB 1.246 64.492 63.200 0.077 0.000 1.104 35 S HN 0.515 nan 8.310 nan 0.000 0.458 36 K N 1.277 121.742 120.400 0.110 0.000 2.044 36 K HA -0.086 4.234 4.320 -0.000 0.000 0.210 36 K C 2.173 178.886 176.600 0.187 0.000 1.049 36 K CA 2.041 58.409 56.287 0.136 0.000 0.927 36 K CB -1.178 31.378 32.500 0.093 0.000 0.713 36 K HN 0.843 nan 8.250 nan 0.000 0.443 37 G N 1.885 110.772 108.800 0.144 0.000 2.514 37 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.217 37 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.217 37 G C 1.453 176.496 174.900 0.239 0.000 1.198 37 G CA 1.142 46.339 45.100 0.162 0.000 0.780 37 G HN 0.448 nan 8.290 nan 0.000 0.565 38 N N -0.020 118.804 118.700 0.206 0.000 2.120 38 N HA -0.046 4.694 4.740 -0.000 0.000 0.188 38 N C 2.361 178.113 175.510 0.404 0.000 1.024 38 N CA 1.012 54.227 53.050 0.275 0.000 0.852 38 N CB -0.111 38.524 38.487 0.247 0.000 1.003 38 N HN 0.361 nan 8.380 nan 0.000 0.424 39 L N 0.269 121.705 121.223 0.355 0.000 2.017 39 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 39 L C 2.434 179.529 176.870 0.374 0.000 1.073 39 L CA 1.425 56.512 54.840 0.411 0.000 0.745 39 L CB -0.568 41.678 42.059 0.311 0.000 0.894 39 L HN 0.274 nan 8.230 nan 0.000 0.432 40 Y N -0.655 119.781 120.300 0.226 0.000 2.128 40 Y HA -0.388 4.162 4.550 -0.000 0.000 0.284 40 Y C 2.445 178.415 175.900 0.116 0.000 1.154 40 Y CA 2.164 60.364 58.100 0.167 0.000 1.149 40 Y CB -0.768 37.769 38.460 0.128 0.000 0.976 40 Y HN 0.365 nan 8.280 nan 0.000 0.505 41 Y N -0.156 120.140 120.300 -0.007 0.000 2.256 41 Y HA -0.281 4.269 4.550 -0.001 0.000 0.288 41 Y C 2.256 177.923 175.900 -0.388 0.000 1.155 41 Y CA 2.316 60.301 58.100 -0.191 0.000 1.203 41 Y CB -0.562 37.807 38.460 -0.151 0.000 0.980 41 Y HN 0.286 nan 8.280 nan 0.000 0.530 42 H N -2.147 116.656 119.070 -0.446 0.000 2.486 42 H HA 0.095 4.651 4.556 -0.001 0.000 0.287 42 H C 0.796 175.372 175.328 -1.254 0.000 1.010 42 H CA 1.567 57.046 56.048 -0.949 0.000 1.324 42 H CB 0.058 29.199 29.762 -1.034 0.000 1.446 42 H HN 0.453 nan 8.280 nan 0.000 0.537 43 F N -0.688 119.230 119.950 -0.052 0.000 2.876 43 F HA 0.201 4.728 4.527 -0.001 0.000 0.344 43 F C 1.319 177.036 175.800 -0.137 0.000 1.029 43 F CA -0.214 57.746 58.000 -0.067 0.000 1.154 43 F CB 0.750 39.762 39.000 0.020 0.000 1.040 43 F HN -0.188 nan 8.300 nan 0.000 0.576 44 K N -0.016 120.283 120.400 -0.168 0.000 4.770 44 K HA -0.228 4.091 4.320 -0.000 0.000 0.417 44 K C 0.455 177.087 176.600 0.053 0.000 0.474 44 K CA 1.921 58.005 56.287 -0.339 0.000 1.797 44 K CB -1.645 30.659 32.500 -0.327 0.000 1.001 44 K HN 0.481 nan 8.250 nan 0.000 0.567 45 T N -3.127 111.509 114.554 0.137 0.000 2.843 45 T HA 0.436 4.786 4.350 -0.000 0.000 0.302 45 T C 0.306 175.133 174.700 0.212 0.000 1.232 45 T CA -0.570 61.641 62.100 0.185 0.000 1.009 45 T CB 2.458 71.421 68.868 0.158 0.000 1.254 45 T HN 0.147 nan 8.240 nan 0.000 0.504 46 K N 0.194 120.736 120.400 0.236 0.000 2.147 46 K HA -0.139 4.181 4.320 -0.000 0.000 0.205 46 K C 1.656 178.447 176.600 0.319 0.000 1.049 46 K CA 1.734 58.206 56.287 0.307 0.000 0.936 46 K CB -0.163 32.529 32.500 0.320 0.000 0.722 46 K HN 0.668 nan 8.250 nan 0.000 0.446 47 E N 0.567 120.917 120.200 0.249 0.000 2.070 47 E HA -0.203 4.147 4.350 -0.000 0.000 0.197 47 E C 1.718 178.360 176.600 0.069 0.000 1.004 47 E CA 1.861 58.332 56.400 0.118 0.000 0.805 47 E CB -0.196 29.454 29.700 -0.083 0.000 0.744 47 E HN 0.328 nan 8.360 nan 0.000 0.451 48 N N -0.241 118.518 118.700 0.098 0.000 2.171 48 N HA -0.045 4.695 4.740 -0.000 0.000 0.184 48 N C 1.668 177.233 175.510 0.090 0.000 1.021 48 N CA 0.519 53.631 53.050 0.103 0.000 0.854 48 N CB -0.086 38.485 38.487 0.140 0.000 0.994 48 N HN 0.067 nan 8.380 nan 0.000 0.426 49 L N -0.422 120.847 121.223 0.076 0.000 1.997 49 L HA -0.255 4.085 4.340 -0.000 0.000 0.216 49 L C 1.916 178.682 176.870 -0.174 0.000 1.074 49 L CA 1.583 56.288 54.840 -0.225 0.000 0.763 49 L CB -0.393 41.551 42.059 -0.190 0.000 0.890 49 L HN 0.219 nan 8.230 nan 0.000 0.434 50 F N 0.091 119.894 119.950 -0.246 0.000 2.120 50 F HA -0.302 4.225 4.527 -0.000 0.000 0.300 50 F C 2.225 177.741 175.800 -0.472 0.000 1.095 50 F CA 1.758 59.446 58.000 -0.521 0.000 1.249 50 F CB -0.123 38.197 39.000 -1.134 0.000 0.995 50 F HN 0.022 nan 8.300 nan 0.000 0.480 51 L N -0.420 120.641 121.223 -0.270 0.000 2.083 51 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 51 L C 2.356 179.146 176.870 -0.133 0.000 1.083 51 L CA 1.364 56.111 54.840 -0.156 0.000 0.752 51 L CB -0.561 41.496 42.059 -0.003 0.000 0.899 51 L HN 0.076 nan 8.230 nan 0.000 0.433 52 E N 0.374 120.520 120.200 -0.091 0.000 2.072 52 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 52 E C 2.106 178.638 176.600 -0.112 0.000 0.985 52 E CA 1.079 57.462 56.400 -0.028 0.000 0.801 52 E CB -0.134 29.641 29.700 0.124 0.000 0.750 52 E HN 0.358 nan 8.360 nan 0.000 0.452 53 I N 0.240 120.667 120.570 -0.239 0.000 2.127 53 I HA -0.316 3.854 4.170 -0.000 0.000 0.241 53 I C 2.235 178.203 176.117 -0.249 0.000 1.075 53 I CA 1.026 62.167 61.300 -0.264 0.000 1.334 53 I CB -0.336 37.415 38.000 -0.414 0.000 1.040 53 I HN 0.138 nan 8.210 nan 0.000 0.405 54 L N 0.307 121.309 121.223 -0.369 0.000 2.079 54 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 54 L C 2.129 178.957 176.870 -0.071 0.000 1.081 54 L CA 1.843 56.550 54.840 -0.220 0.000 0.752 54 L CB -0.822 41.101 42.059 -0.227 0.000 0.896 54 L HN 0.357 nan 8.230 nan 0.000 0.433 55 N N -0.019 118.639 118.700 -0.069 0.000 2.142 55 N HA -0.136 4.604 4.740 -0.000 0.000 0.186 55 N C 1.856 177.355 175.510 -0.017 0.000 1.023 55 N CA 1.040 54.070 53.050 -0.033 0.000 0.852 55 N CB -0.055 38.420 38.487 -0.019 0.000 0.998 55 N HN 0.214 nan 8.380 nan 0.000 0.424 56 I N 0.943 121.502 120.570 -0.018 0.000 2.226 56 I HA -0.206 3.964 4.170 -0.000 0.000 0.245 56 I C 1.977 178.115 176.117 0.036 0.000 1.100 56 I CA 0.959 62.262 61.300 0.006 0.000 1.374 56 I CB -0.138 37.861 38.000 -0.001 0.000 1.057 56 I HN 0.124 nan 8.210 nan 0.000 0.413 57 E N 0.499 120.721 120.200 0.037 0.000 2.160 57 E HA -0.276 4.074 4.350 -0.000 0.000 0.195 57 E C 1.881 178.571 176.600 0.149 0.000 0.991 57 E CA 1.300 57.764 56.400 0.107 0.000 0.810 57 E CB -0.246 29.530 29.700 0.127 0.000 0.742 57 E HN 0.498 nan 8.360 nan 0.000 0.466 58 E N 0.895 121.154 120.200 0.099 0.000 2.017 58 E HA -0.111 4.238 4.350 -0.000 0.000 0.193 58 E C 2.073 178.741 176.600 0.114 0.000 0.997 58 E CA 1.872 58.316 56.400 0.073 0.000 0.804 58 E CB -0.439 29.172 29.700 -0.148 0.000 0.757 58 E HN -0.006 nan 8.360 nan 0.000 0.448 59 S N 0.690 116.423 115.700 0.056 0.000 2.368 59 S HA -0.240 4.230 4.470 -0.000 0.000 0.226 59 S C 1.827 176.478 174.600 0.084 0.000 1.044 59 S CA 1.804 60.036 58.200 0.054 0.000 1.062 59 S CB -0.388 62.831 63.200 0.032 0.000 0.931 59 S HN 0.313 nan 8.310 nan 0.000 0.440 60 K N 0.233 120.695 120.400 0.104 0.000 2.063 60 K HA -0.164 4.156 4.320 -0.000 0.000 0.208 60 K C 1.975 178.663 176.600 0.147 0.000 1.048 60 K CA 1.406 57.758 56.287 0.109 0.000 0.928 60 K CB -0.308 32.265 32.500 0.121 0.000 0.713 60 K HN 0.588 nan 8.250 nan 0.000 0.442 61 W N 2.516 123.844 121.300 0.047 0.000 2.338 61 W HA -0.250 4.410 4.660 -0.000 0.000 0.304 61 W C 1.593 178.193 176.519 0.134 0.000 1.212 61 W CA 1.553 58.938 57.345 0.066 0.000 1.264 61 W CB -0.055 29.451 29.460 0.077 0.000 1.142 61 W HN 0.218 nan 8.180 nan 0.000 0.512 62 Q N 0.132 119.975 119.800 0.072 0.000 2.016 62 Q HA -0.265 4.075 4.340 -0.000 0.000 0.200 62 Q C 2.250 178.231 176.000 -0.030 0.000 0.978 62 Q CA 1.931 57.749 55.803 0.025 0.000 0.833 62 Q CB -0.696 28.094 28.738 0.088 0.000 0.895 62 Q HN 0.405 nan 8.270 nan 0.000 0.427 63 E N 0.914 121.103 120.200 -0.019 0.000 2.130 63 E HA -0.272 4.077 4.350 -0.000 0.000 0.196 63 E C 1.950 178.501 176.600 -0.082 0.000 0.998 63 E CA 1.283 57.658 56.400 -0.041 0.000 0.806 63 E CB 0.124 29.815 29.700 -0.015 0.000 0.738 63 E HN 0.361 nan 8.360 nan 0.000 0.459 64 Q N -0.140 119.600 119.800 -0.100 0.000 2.016 64 Q HA -0.166 4.173 4.340 -0.000 0.000 0.200 64 Q C 1.941 177.828 176.000 -0.187 0.000 0.978 64 Q CA 1.712 57.431 55.803 -0.139 0.000 0.833 64 Q CB -0.466 28.183 28.738 -0.147 0.000 0.895 64 Q HN 0.543 nan 8.270 nan 0.000 0.427 65 W N 2.056 123.040 121.300 -0.527 0.000 2.350 65 W HA -0.239 4.421 4.660 -0.000 0.000 0.289 65 W C 1.840 178.225 176.519 -0.224 0.000 1.215 65 W CA 1.210 58.278 57.345 -0.461 0.000 1.236 65 W CB 0.042 29.187 29.460 -0.525 0.000 1.130 65 W HN 0.112 nan 8.180 nan 0.000 0.541 66 K N 0.990 121.175 120.400 -0.358 0.000 2.032 66 K HA -0.232 4.087 4.320 -0.000 0.000 0.209 66 K C 2.078 178.463 176.600 -0.358 0.000 1.048 66 K CA 2.050 58.102 56.287 -0.392 0.000 0.927 66 K CB -0.209 32.172 32.500 -0.198 0.000 0.712 66 K HN 0.067 nan 8.250 nan 0.000 0.441 67 K N 0.127 120.379 120.400 -0.247 0.000 2.103 67 K HA -0.148 4.171 4.320 -0.000 0.000 0.204 67 K C 2.082 178.556 176.600 -0.211 0.000 1.052 67 K CA 1.407 57.581 56.287 -0.187 0.000 0.945 67 K CB 0.005 32.435 32.500 -0.117 0.000 0.722 67 K HN 0.161 nan 8.250 nan 0.000 0.443 68 E N 1.619 121.673 120.200 -0.243 0.000 2.072 68 E HA -0.188 4.162 4.350 -0.000 0.000 0.190 68 E C 1.911 178.333 176.600 -0.296 0.000 0.982 68 E CA 1.224 57.511 56.400 -0.189 0.000 0.803 68 E CB 0.054 29.728 29.700 -0.044 0.000 0.755 68 E HN 0.330 nan 8.360 nan 0.000 0.453 69 Q N 0.304 119.685 119.800 -0.697 0.000 2.439 69 Q HA -0.144 4.196 4.340 -0.000 0.000 0.211 69 Q C 1.833 177.632 176.000 -0.335 0.000 0.978 69 Q CA 1.211 56.570 55.803 -0.739 0.000 0.897 69 Q CB -0.411 27.544 28.738 -1.305 0.000 0.956 69 Q HN 0.408 nan 8.270 nan 0.000 0.483 70 I N 0.976 121.390 120.570 -0.259 0.000 2.756 70 I HA -0.188 3.982 4.170 -0.000 0.000 0.262 70 I C 1.737 177.800 176.117 -0.091 0.000 1.225 70 I CA 0.980 62.188 61.300 -0.154 0.000 1.472 70 I CB -0.245 37.677 38.000 -0.130 0.000 1.094 70 I HN 0.167 nan 8.210 nan 0.000 0.454 71 K N 1.418 121.772 120.400 -0.076 0.000 2.504 71 K HA 0.119 4.438 4.320 -0.000 0.000 0.195 71 K C 0.684 177.288 176.600 0.007 0.000 1.036 71 K CA 0.349 56.623 56.287 -0.022 0.000 0.984 71 K CB 0.082 32.584 32.500 0.003 0.000 0.788 71 K HN 0.237 nan 8.250 nan 0.000 0.488 72 A N 1.644 124.464 122.820 0.001 0.000 2.431 72 A HA 0.181 4.501 4.320 -0.000 0.000 0.318 72 A C 0.746 178.346 177.584 0.026 0.000 1.330 72 A CA -0.635 51.432 52.037 0.051 0.000 0.804 72 A CB 0.723 19.799 19.000 0.128 0.000 1.135 72 A HN 0.072 nan 8.150 nan 0.000 0.483 73 K N 1.632 122.045 120.400 0.022 0.000 2.009 73 K HA -0.104 4.216 4.320 -0.000 0.000 0.210 73 K C 1.217 177.823 176.600 0.010 0.000 1.049 73 K CA 2.028 58.317 56.287 0.005 0.000 0.929 73 K CB -0.141 32.360 32.500 0.002 0.000 0.714 73 K HN 0.740 nan 8.250 nan 0.000 0.440 74 T N -1.245 113.330 114.554 0.034 0.000 2.913 74 T HA 0.160 4.510 4.350 -0.000 0.000 0.287 74 T C 0.776 175.520 174.700 0.073 0.000 1.008 74 T CA -0.864 61.249 62.100 0.023 0.000 1.067 74 T CB 1.250 70.137 68.868 0.032 0.000 0.996 74 T HN 0.124 nan 8.240 nan 0.000 0.513 75 N N 1.042 119.754 118.700 0.020 0.000 2.244 75 N HA -0.107 4.633 4.740 -0.000 0.000 0.183 75 N C 1.945 177.660 175.510 0.342 0.000 1.016 75 N CA 0.743 53.877 53.050 0.139 0.000 0.866 75 N CB -0.362 38.146 38.487 0.035 0.000 0.980 75 N HN 0.709 nan 8.380 nan 0.000 0.430 76 R N 1.625 122.300 120.500 0.291 0.000 2.105 76 R HA -0.135 4.205 4.340 -0.000 0.000 0.239 76 R C 1.588 178.199 176.300 0.518 0.000 1.135 76 R CA 1.491 57.885 56.100 0.491 0.000 0.967 76 R CB 0.054 30.585 30.300 0.385 0.000 0.861 76 R HN 0.297 nan 8.270 nan 0.000 0.442 77 E N 0.060 120.501 120.200 0.401 0.000 2.072 77 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 77 E C 1.955 178.804 176.600 0.416 0.000 0.982 77 E CA 1.145 57.785 56.400 0.402 0.000 0.803 77 E CB 0.084 29.925 29.700 0.235 0.000 0.755 77 E HN 0.312 nan 8.360 nan 0.000 0.453 78 K N 0.233 120.861 120.400 0.379 0.000 2.103 78 K HA -0.167 4.152 4.320 -0.000 0.000 0.207 78 K C 2.011 178.875 176.600 0.439 0.000 1.048 78 K CA 0.952 57.516 56.287 0.462 0.000 0.930 78 K CB -0.236 32.513 32.500 0.415 0.000 0.716 78 K HN 0.088 nan 8.250 nan 0.000 0.444 79 F N 0.998 121.086 119.950 0.230 0.000 2.075 79 F HA -0.235 4.292 4.527 -0.001 0.000 0.297 79 F C 2.033 177.926 175.800 0.155 0.000 1.113 79 F CA 1.364 59.426 58.000 0.105 0.000 1.218 79 F CB -0.535 38.471 39.000 0.010 0.000 0.984 79 F HN -0.050 nan 8.300 nan 0.000 0.472 80 Y N -0.220 120.211 120.300 0.218 0.000 2.097 80 Y HA -0.260 4.290 4.550 -0.001 0.000 0.282 80 Y C 2.395 178.336 175.900 0.069 0.000 1.152 80 Y CA 1.971 60.140 58.100 0.115 0.000 1.136 80 Y CB -1.200 37.366 38.460 0.176 0.000 0.975 80 Y HN 0.148 nan 8.280 nan 0.000 0.498 81 L N -1.119 120.304 121.223 0.335 0.000 1.989 81 L HA -0.270 4.070 4.340 -0.000 0.000 0.211 81 L C 2.264 179.228 176.870 0.157 0.000 1.071 81 L CA 1.830 56.832 54.840 0.271 0.000 0.749 81 L CB -1.060 41.229 42.059 0.382 0.000 0.890 81 L HN 0.315 nan 8.230 nan 0.000 0.431 82 Y N 0.407 120.634 120.300 -0.120 0.000 2.207 82 Y HA -0.295 4.254 4.550 -0.001 0.000 0.287 82 Y C 2.286 178.008 175.900 -0.297 0.000 1.156 82 Y CA 2.331 60.116 58.100 -0.525 0.000 1.182 82 Y CB -0.407 37.480 38.460 -0.955 0.000 0.979 82 Y HN 0.428 nan 8.280 nan 0.000 0.521 83 N N -0.462 118.149 118.700 -0.147 0.000 2.142 83 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 83 N C 1.872 177.302 175.510 -0.134 0.000 1.023 83 N CA 1.024 53.968 53.050 -0.176 0.000 0.852 83 N CB -0.230 38.128 38.487 -0.215 0.000 0.998 83 N HN 0.432 nan 8.380 nan 0.000 0.424 84 E N 0.780 120.955 120.200 -0.042 0.000 2.077 84 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 84 E C 1.850 178.432 176.600 -0.030 0.000 0.989 84 E CA 0.758 57.156 56.400 -0.004 0.000 0.800 84 E CB 0.081 29.819 29.700 0.062 0.000 0.746 84 E HN 0.180 nan 8.360 nan 0.000 0.452 85 L N 0.619 121.823 121.223 -0.031 0.000 2.083 85 L HA -0.168 4.172 4.340 -0.000 0.000 0.209 85 L C 2.408 179.249 176.870 -0.047 0.000 1.083 85 L CA 1.437 56.287 54.840 0.016 0.000 0.752 85 L CB -0.316 41.781 42.059 0.063 0.000 0.899 85 L HN 0.019 nan 8.230 nan 0.000 0.433 86 S N -0.891 114.673 115.700 -0.226 0.000 2.402 86 S HA -0.141 4.328 4.470 -0.000 0.000 0.229 86 S C 1.728 176.134 174.600 -0.323 0.000 1.021 86 S CA 1.217 59.161 58.200 -0.427 0.000 0.974 86 S CB -0.327 62.558 63.200 -0.524 0.000 0.800 86 S HN 0.322 nan 8.310 nan 0.000 0.484 87 L N 2.131 123.233 121.223 -0.202 0.000 2.049 87 L HA -0.010 4.329 4.340 -0.000 0.000 0.203 87 L C 2.586 179.414 176.870 -0.071 0.000 1.074 87 L CA 2.289 57.046 54.840 -0.138 0.000 0.749 87 L CB -1.592 40.411 42.059 -0.093 0.000 0.907 87 L HN 0.447 nan 8.230 nan 0.000 0.439 88 T N -3.312 111.221 114.554 -0.035 0.000 2.701 88 T HA -0.207 4.142 4.350 -0.000 0.000 0.263 88 T C 1.940 176.637 174.700 -0.005 0.000 1.040 88 T CA 2.117 64.241 62.100 0.041 0.000 1.147 88 T CB -1.520 67.400 68.868 0.086 0.000 0.865 88 T HN 0.544 nan 8.240 nan 0.000 0.426 89 T N 1.450 115.927 114.554 -0.128 0.000 2.759 89 T HA -0.190 4.160 4.350 -0.000 0.000 0.269 89 T C 1.921 176.283 174.700 -0.563 0.000 1.042 89 T CA 1.814 63.654 62.100 -0.434 0.000 1.140 89 T CB -0.691 68.065 68.868 -0.187 0.000 0.864 89 T HN 0.718 nan 8.240 nan 0.000 0.455 90 E N 0.061 120.045 120.200 -0.360 0.000 2.268 90 E HA -0.126 4.224 4.350 -0.000 0.000 0.195 90 E C 1.920 178.448 176.600 -0.119 0.000 0.995 90 E CA 0.679 56.906 56.400 -0.289 0.000 0.836 90 E CB -1.043 28.465 29.700 -0.321 0.000 0.763 90 E HN 0.716 nan 8.360 nan 0.000 0.491 91 Y N 0.620 120.816 120.300 -0.174 0.000 2.256 91 Y HA -0.210 4.339 4.550 -0.000 0.000 0.288 91 Y C 0.795 176.754 175.900 0.099 0.000 1.155 91 Y CA 1.637 59.719 58.100 -0.029 0.000 1.203 91 Y CB 0.083 38.553 38.460 0.016 0.000 0.980 91 Y HN 0.319 nan 8.280 nan 0.000 0.530 92 Y N -3.013 117.445 120.300 0.265 0.000 2.699 92 Y HA 0.299 4.849 4.550 -0.001 0.000 0.282 92 Y C -1.321 174.694 175.900 0.192 0.000 1.058 92 Y CA -1.601 56.625 58.100 0.210 0.000 1.194 92 Y CB -1.292 37.291 38.460 0.206 0.000 1.193 92 Y HN 0.054 nan 8.280 nan 0.000 0.562 93 Y N 3.449 123.681 120.300 -0.114 0.000 2.434 93 Y HA 0.432 4.982 4.550 -0.001 0.000 0.341 93 Y C -1.802 174.082 175.900 -0.027 0.000 0.965 93 Y CA -2.595 55.440 58.100 -0.108 0.000 1.205 93 Y CB 1.597 39.939 38.460 -0.196 0.000 1.121 93 Y HN 0.069 nan 8.280 nan 0.000 0.507 94 P HA -0.201 nan 4.420 nan 0.000 0.217 94 P C 1.630 178.739 177.300 -0.318 0.000 1.150 94 P CA 1.218 64.188 63.100 -0.217 0.000 0.832 94 P CB 0.295 31.915 31.700 -0.134 0.000 0.787 95 L N -0.874 119.940 121.223 -0.682 0.000 2.353 95 L HA -0.204 4.136 4.340 -0.000 0.000 0.220 95 L C 2.415 179.191 176.870 -0.156 0.000 1.133 95 L CA 1.107 55.697 54.840 -0.417 0.000 0.798 95 L CB -0.411 41.327 42.059 -0.534 0.000 0.922 95 L HN -0.016 nan 8.230 nan 0.000 0.445 96 Q N 0.520 120.241 119.800 -0.131 0.000 2.133 96 Q HA -0.255 4.085 4.340 -0.000 0.000 0.208 96 Q C 1.836 177.839 176.000 0.006 0.000 0.991 96 Q CA 1.988 57.824 55.803 0.055 0.000 0.867 96 Q CB -0.165 28.619 28.738 0.077 0.000 0.911 96 Q HN 0.490 nan 8.270 nan 0.000 0.417 97 N N -0.645 118.046 118.700 -0.015 0.000 2.166 97 N HA -0.135 4.604 4.740 -0.000 0.000 0.186 97 N C 1.449 176.976 175.510 0.029 0.000 1.019 97 N CA 1.379 54.424 53.050 -0.009 0.000 0.856 97 N CB -0.267 38.213 38.487 -0.011 0.000 0.993 97 N HN 0.379 nan 8.380 nan 0.000 0.426 98 A N 1.117 123.978 122.820 0.070 0.000 1.968 98 A HA 0.030 4.349 4.320 -0.000 0.000 0.217 98 A C 2.280 179.868 177.584 0.007 0.000 1.169 98 A CA 0.498 52.581 52.037 0.075 0.000 0.638 98 A CB -0.377 18.743 19.000 0.201 0.000 0.812 98 A HN 0.141 nan 8.150 nan 0.000 0.446 99 I N 0.140 120.795 120.570 0.141 0.000 2.202 99 I HA -0.213 3.957 4.170 -0.000 0.000 0.242 99 I C 2.140 178.328 176.117 0.119 0.000 1.091 99 I CA 0.786 62.202 61.300 0.195 0.000 1.368 99 I CB -0.253 37.847 38.000 0.168 0.000 1.058 99 I HN 0.235 nan 8.210 nan 0.000 0.410 100 I N 0.764 121.355 120.570 0.035 0.000 2.127 100 I HA -0.331 3.839 4.170 -0.000 0.000 0.241 100 I C 2.547 178.704 176.117 0.067 0.000 1.075 100 I CA 1.780 63.086 61.300 0.010 0.000 1.334 100 I CB -1.467 36.507 38.000 -0.042 0.000 1.040 100 I HN 0.400 nan 8.210 nan 0.000 0.405 101 E N 0.633 120.861 120.200 0.046 0.000 2.058 101 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 101 E C 2.385 179.027 176.600 0.070 0.000 0.997 101 E CA 1.551 57.988 56.400 0.062 0.000 0.801 101 E CB -0.292 29.456 29.700 0.080 0.000 0.746 101 E HN 0.404 nan 8.360 nan 0.000 0.450 102 F N 0.004 119.821 119.950 -0.222 0.000 2.075 102 F HA -0.258 4.269 4.527 -0.000 0.000 0.297 102 F C 2.255 178.038 175.800 -0.028 0.000 1.113 102 F CA 1.839 59.597 58.000 -0.402 0.000 1.218 102 F CB -0.468 37.880 39.000 -1.086 0.000 0.984 102 F HN 0.125 nan 8.300 nan 0.000 0.472 103 Y N 1.291 121.517 120.300 -0.122 0.000 2.128 103 Y HA -0.226 4.324 4.550 -0.000 0.000 0.284 103 Y C 2.359 178.224 175.900 -0.059 0.000 1.154 103 Y CA 1.982 60.010 58.100 -0.120 0.000 1.149 103 Y CB -0.850 37.591 38.460 -0.032 0.000 0.976 103 Y HN 0.147 nan 8.280 nan 0.000 0.505 104 T N -1.826 112.782 114.554 0.090 0.000 3.406 104 T HA 0.114 4.464 4.350 -0.000 0.000 0.244 104 T C 0.729 175.456 174.700 0.045 0.000 0.949 104 T CA 0.295 62.453 62.100 0.096 0.000 0.926 104 T CB -0.142 68.776 68.868 0.085 0.000 1.089 104 T HN 0.487 nan 8.240 nan 0.000 0.604 105 E N -0.335 119.806 120.200 -0.099 0.000 2.703 105 E HA 0.124 4.474 4.350 -0.000 0.000 0.214 105 E C -0.858 175.350 176.600 -0.654 0.000 0.944 105 E CA -0.040 56.185 56.400 -0.291 0.000 1.299 105 E CB 0.857 30.445 29.700 -0.187 0.000 1.189 105 E HN 0.642 nan 8.360 nan 0.000 0.597 106 Y N -1.146 118.943 120.300 -0.350 0.000 2.957 106 Y HA 0.061 4.611 4.550 -0.000 0.000 0.274 106 Y C 0.689 176.392 175.900 -0.328 0.000 1.065 106 Y CA -0.405 57.457 58.100 -0.396 0.000 1.273 106 Y CB -0.044 38.024 38.460 -0.653 0.000 1.358 106 Y HN 0.103 nan 8.280 nan 0.000 0.585 107 Y N -0.110 119.981 120.300 -0.349 0.000 2.490 107 Y HA 0.279 4.829 4.550 -0.000 0.000 0.281 107 Y C 1.566 177.336 175.900 -0.218 0.000 1.174 107 Y CA 0.203 58.081 58.100 -0.370 0.000 1.295 107 Y CB 0.172 38.255 38.460 -0.629 0.000 1.062 107 Y HN -0.069 nan 8.280 nan 0.000 0.522 108 K N 0.674 120.717 120.400 -0.596 0.000 2.391 108 K HA 0.116 4.436 4.320 -0.000 0.000 0.197 108 K C 0.057 176.502 176.600 -0.259 0.000 1.087 108 K CA 0.639 56.612 56.287 -0.524 0.000 1.012 108 K CB -0.519 31.616 32.500 -0.608 0.000 0.925 108 K HN 0.271 nan 8.250 nan 0.000 0.547 109 T N 0.556 115.004 114.554 -0.176 0.000 2.910 109 T HA 0.296 4.646 4.350 -0.000 0.000 0.323 109 T C 0.581 175.275 174.700 -0.011 0.000 1.091 109 T CA -0.713 61.351 62.100 -0.060 0.000 0.960 109 T CB 0.562 69.445 68.868 0.024 0.000 1.024 109 T HN -0.019 nan 8.240 nan 0.000 0.509 110 N N 2.402 121.086 118.700 -0.025 0.000 2.322 110 N HA -0.195 4.545 4.740 -0.000 0.000 0.189 110 N C 2.143 177.663 175.510 0.017 0.000 1.012 110 N CA 1.593 54.639 53.050 -0.006 0.000 0.880 110 N CB -0.162 38.319 38.487 -0.010 0.000 0.967 110 N HN 0.838 nan 8.380 nan 0.000 0.439 111 S N 1.333 117.052 115.700 0.031 0.000 2.353 111 S HA -0.074 4.396 4.470 -0.000 0.000 0.222 111 S C 1.486 176.108 174.600 0.037 0.000 1.035 111 S CA 0.643 58.866 58.200 0.038 0.000 1.025 111 S CB -0.345 62.887 63.200 0.054 0.000 0.902 111 S HN 0.151 nan 8.310 nan 0.000 0.440 112 I N 2.890 123.484 120.570 0.040 0.000 3.600 112 I HA 0.183 4.353 4.170 -0.000 0.000 0.300 112 I C 0.852 176.988 176.117 0.032 0.000 1.284 112 I CA 0.369 61.678 61.300 0.015 0.000 1.259 112 I CB -2.034 35.914 38.000 -0.086 0.000 1.081 112 I HN 0.460 nan 8.210 nan 0.000 0.465 113 N N -0.051 118.672 118.700 0.037 0.000 2.210 113 N HA -0.032 4.707 4.740 -0.000 0.000 0.203 113 N C 1.660 177.201 175.510 0.052 0.000 1.175 113 N CA -0.160 52.916 53.050 0.043 0.000 0.894 113 N CB 1.216 39.720 38.487 0.028 0.000 1.041 113 N HN 0.266 nan 8.380 nan 0.000 0.506 114 E N 2.244 122.472 120.200 0.047 0.000 2.004 114 E HA -0.062 4.288 4.350 -0.000 0.000 0.194 114 E C 1.369 178.002 176.600 0.055 0.000 0.981 114 E CA 1.004 57.431 56.400 0.045 0.000 0.842 114 E CB 0.154 29.875 29.700 0.035 0.000 0.796 114 E HN -0.015 nan 8.360 nan 0.000 0.477 115 K N 0.582 121.014 120.400 0.054 0.000 2.173 115 K HA -0.199 4.121 4.320 -0.000 0.000 0.207 115 K C 2.058 178.709 176.600 0.085 0.000 1.046 115 K CA 1.175 57.497 56.287 0.059 0.000 0.929 115 K CB -0.576 31.958 32.500 0.057 0.000 0.720 115 K HN 0.205 nan 8.250 nan 0.000 0.453 116 M N 1.219 120.882 119.600 0.106 0.000 2.346 116 M HA -0.159 4.321 4.480 -0.000 0.000 0.263 116 M C 0.833 177.219 176.300 0.143 0.000 1.064 116 M CA 1.653 57.042 55.300 0.149 0.000 1.083 116 M CB -0.210 32.475 32.600 0.142 0.000 1.399 116 M HN 0.099 nan 8.290 nan 0.000 0.435 117 N N -1.189 117.575 118.700 0.108 0.000 2.407 117 N HA 0.109 4.849 4.740 -0.000 0.000 0.182 117 N C 1.129 176.690 175.510 0.085 0.000 1.079 117 N CA 0.286 53.398 53.050 0.104 0.000 0.882 117 N CB 0.190 38.729 38.487 0.088 0.000 1.106 117 N HN 0.262 nan 8.380 nan 0.000 0.461 118 K N 0.542 120.981 120.400 0.064 0.000 2.152 118 K HA -0.101 4.218 4.320 -0.000 0.000 0.206 118 K C 1.353 177.974 176.600 0.036 0.000 1.048 118 K CA 0.724 57.037 56.287 0.042 0.000 0.933 118 K CB -0.070 32.447 32.500 0.029 0.000 0.721 118 K HN 0.123 nan 8.250 nan 0.000 0.447 119 L N 2.074 123.330 121.223 0.055 0.000 1.988 119 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 119 L C 1.883 178.803 176.870 0.084 0.000 1.071 119 L CA 1.863 56.730 54.840 0.045 0.000 0.744 119 L CB -0.876 41.247 42.059 0.107 0.000 0.893 119 L HN 0.194 nan 8.230 nan 0.000 0.433 120 E N -0.442 119.868 120.200 0.183 0.000 2.160 120 E HA -0.241 4.108 4.350 -0.000 0.000 0.195 120 E C 1.826 178.546 176.600 0.201 0.000 0.991 120 E CA 1.386 57.945 56.400 0.264 0.000 0.810 120 E CB -0.186 29.636 29.700 0.202 0.000 0.742 120 E HN 0.656 nan 8.360 nan 0.000 0.466 121 N N 0.710 119.482 118.700 0.120 0.000 2.223 121 N HA -0.149 4.591 4.740 -0.000 0.000 0.185 121 N C 1.609 177.162 175.510 0.071 0.000 1.016 121 N CA 0.731 53.840 53.050 0.098 0.000 0.863 121 N CB 0.038 38.562 38.487 0.063 0.000 0.983 121 N HN 0.091 nan 8.380 nan 0.000 0.429 122 K N 0.220 120.614 120.400 -0.010 0.000 2.147 122 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 122 K C 1.386 177.936 176.600 -0.083 0.000 1.049 122 K CA 1.098 57.327 56.287 -0.096 0.000 0.936 122 K CB -0.180 32.181 32.500 -0.231 0.000 0.722 122 K HN 0.380 nan 8.250 nan 0.000 0.446 123 Y N 0.894 121.259 120.300 0.109 0.000 2.263 123 Y HA -0.080 4.470 4.550 -0.000 0.000 0.292 123 Y C 2.141 178.151 175.900 0.183 0.000 1.130 123 Y CA 0.600 58.778 58.100 0.130 0.000 1.179 123 Y CB -0.059 38.436 38.460 0.058 0.000 0.998 123 Y HN -0.046 nan 8.280 nan 0.000 0.532 124 I N -0.302 120.469 120.570 0.335 0.000 2.439 124 I HA -0.249 3.921 4.170 -0.000 0.000 0.251 124 I C 1.507 177.805 176.117 0.302 0.000 1.139 124 I CA 0.919 62.434 61.300 0.359 0.000 1.438 124 I CB -0.346 37.818 38.000 0.273 0.000 1.085 124 I HN 0.189 nan 8.210 nan 0.000 0.427 125 D N 1.637 122.151 120.400 0.190 0.000 2.116 125 D HA -0.216 4.424 4.640 -0.000 0.000 0.193 125 D C 2.313 178.695 176.300 0.137 0.000 0.998 125 D CA 1.690 55.782 54.000 0.152 0.000 0.836 125 D CB -0.287 40.555 40.800 0.070 0.000 0.951 125 D HN 0.343 nan 8.370 nan 0.000 0.449 126 A N 0.119 122.949 122.820 0.017 0.000 1.903 126 A HA -0.270 4.049 4.320 -0.000 0.000 0.219 126 A C 2.114 179.484 177.584 -0.356 0.000 1.191 126 A CA 1.600 53.488 52.037 -0.249 0.000 0.638 126 A CB -1.170 17.428 19.000 -0.669 0.000 0.823 126 A HN 0.294 nan 8.150 nan 0.000 0.451 127 Y N -1.393 118.825 120.300 -0.137 0.000 2.220 127 Y HA -0.162 4.388 4.550 -0.000 0.000 0.291 127 Y C 2.549 178.491 175.900 0.070 0.000 1.129 127 Y CA 1.366 59.388 58.100 -0.129 0.000 1.161 127 Y CB -0.667 37.846 38.460 0.089 0.000 0.997 127 Y HN 0.554 nan 8.280 nan 0.000 0.522 128 H N 0.007 119.261 119.070 0.306 0.000 2.319 128 H HA -0.159 4.397 4.556 -0.001 0.000 0.297 128 H C 2.182 177.651 175.328 0.235 0.000 1.097 128 H CA 2.193 58.424 56.048 0.306 0.000 1.285 128 H CB -0.290 29.598 29.762 0.210 0.000 1.368 128 H HN 0.191 nan 8.280 nan 0.000 0.495 129 V N 1.317 121.436 119.914 0.342 0.000 2.343 129 V HA -0.251 3.868 4.120 -0.000 0.000 0.247 129 V C 2.992 179.197 176.094 0.184 0.000 1.051 129 V CA 1.781 64.234 62.300 0.254 0.000 1.036 129 V CB -0.596 31.333 31.823 0.178 0.000 0.654 129 V HN 0.326 nan 8.190 nan 0.000 0.451 130 I N -0.899 119.733 120.570 0.103 0.000 2.127 130 I HA -0.268 3.901 4.170 -0.000 0.000 0.241 130 I C 2.357 178.647 176.117 0.289 0.000 1.075 130 I CA 1.894 63.254 61.300 0.101 0.000 1.334 130 I CB -0.419 37.526 38.000 -0.091 0.000 1.040 130 I HN 0.209 nan 8.210 nan 0.000 0.405 131 F N 0.988 121.123 119.950 0.309 0.000 2.102 131 F HA -0.198 4.329 4.527 -0.000 0.000 0.298 131 F C 2.530 178.547 175.800 0.362 0.000 1.105 131 F CA 1.468 59.653 58.000 0.309 0.000 1.239 131 F CB -0.905 38.080 39.000 -0.025 0.000 0.991 131 F HN -0.041 nan 8.300 nan 0.000 0.474 132 K N 0.475 121.061 120.400 0.310 0.000 1.969 132 K HA -0.218 4.102 4.320 -0.000 0.000 0.216 132 K C 2.046 178.771 176.600 0.209 0.000 1.048 132 K CA 1.885 58.289 56.287 0.195 0.000 0.948 132 K CB -0.281 32.302 32.500 0.139 0.000 0.726 132 K HN 0.018 nan 8.250 nan 0.000 0.442 133 E N -0.220 120.084 120.200 0.174 0.000 2.187 133 E HA -0.193 4.156 4.350 -0.000 0.000 0.199 133 E C 1.930 178.529 176.600 -0.002 0.000 1.004 133 E CA 1.434 57.886 56.400 0.086 0.000 0.813 133 E CB -0.420 29.326 29.700 0.078 0.000 0.736 133 E HN 0.649 nan 8.360 nan 0.000 0.468 134 G N 0.568 109.409 108.800 0.068 0.000 2.443 134 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.219 134 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.219 134 G C 1.457 175.977 174.900 -0.633 0.000 1.131 134 G CA 0.636 45.395 45.100 -0.569 0.000 0.775 134 G HN 0.295 nan 8.290 nan 0.000 0.547 135 N N -0.258 118.424 118.700 -0.030 0.000 2.109 135 N HA -0.037 4.703 4.740 -0.000 0.000 0.188 135 N C 1.105 176.583 175.510 -0.052 0.000 1.034 135 N CA 0.332 53.397 53.050 0.026 0.000 0.846 135 N CB -0.102 38.478 38.487 0.154 0.000 1.010 135 N HN 0.086 nan 8.380 nan 0.000 0.425 136 L N 1.143 122.350 121.223 -0.028 0.000 2.821 136 L HA 0.005 4.345 4.340 -0.000 0.000 0.254 136 L C 0.016 176.841 176.870 -0.075 0.000 1.151 136 L CA 1.214 56.035 54.840 -0.032 0.000 0.937 136 L CB -0.896 41.161 42.059 -0.004 0.000 1.141 136 L HN 0.195 nan 8.230 nan 0.000 0.425 137 N N -1.340 117.276 118.700 -0.139 0.000 2.039 137 N HA 0.222 4.962 4.740 -0.000 0.000 0.228 137 N C 1.082 176.483 175.510 -0.182 0.000 1.369 137 N CA 0.484 53.438 53.050 -0.160 0.000 0.806 137 N CB 0.906 39.268 38.487 -0.207 0.000 1.190 137 N HN 0.105 nan 8.380 nan 0.000 0.506 138 G N 1.098 109.797 108.800 -0.169 0.000 2.258 138 G HA2 -0.347 3.612 3.960 -0.000 0.000 0.274 138 G HA3 -0.347 3.612 3.960 -0.000 0.000 0.274 138 G C 0.714 175.502 174.900 -0.187 0.000 1.021 138 G CA 0.767 45.789 45.100 -0.130 0.000 0.798 138 G HN 0.468 nan 8.290 nan 0.000 0.507 139 E N -1.879 118.074 120.200 -0.412 0.000 2.358 139 E HA 0.187 4.536 4.350 -0.000 0.000 0.195 139 E C 0.787 177.252 176.600 -0.226 0.000 1.010 139 E CA 1.140 57.243 56.400 -0.494 0.000 0.856 139 E CB 0.117 29.210 29.700 -1.012 0.000 0.795 139 E HN 0.896 nan 8.360 nan 0.000 0.504 140 W N -2.317 118.994 121.300 0.019 0.000 3.138 140 W HA 0.343 5.003 4.660 -0.000 0.000 0.332 140 W C -1.379 175.135 176.519 -0.008 0.000 1.090 140 W CA -1.011 56.334 57.345 0.000 0.000 1.091 140 W CB 0.207 29.668 29.460 0.001 0.000 1.445 140 W HN -0.385 nan 8.180 nan 0.000 0.559 141 S N 1.518 117.411 115.700 0.322 0.000 2.669 141 S HA 0.745 5.214 4.470 -0.000 0.000 0.315 141 S C -1.185 173.481 174.600 0.110 0.000 1.106 141 S CA -0.527 57.790 58.200 0.194 0.000 1.107 141 S CB -0.242 63.011 63.200 0.088 0.000 0.990 141 S HN 0.437 nan 8.310 nan 0.000 0.471 142 I N 5.362 125.996 120.570 0.107 0.000 2.418 142 I HA 0.339 4.509 4.170 -0.000 0.000 0.287 142 I C 0.887 176.987 176.117 -0.027 0.000 1.008 142 I CA -0.545 60.725 61.300 -0.050 0.000 1.104 142 I CB 1.819 39.702 38.000 -0.195 0.000 1.264 142 I HN 0.798 nan 8.210 nan 0.000 0.438 143 N N 3.463 122.135 118.700 -0.046 0.000 2.280 143 N HA -0.020 4.720 4.740 -0.000 0.000 0.192 143 N C -0.094 175.395 175.510 -0.036 0.000 1.109 143 N CA -0.203 52.832 53.050 -0.025 0.000 0.855 143 N CB 0.364 38.841 38.487 -0.017 0.000 0.974 143 N HN 0.578 nan 8.380 nan 0.000 0.482 144 D N 0.622 120.977 120.400 -0.075 0.000 2.804 144 D HA 0.093 4.732 4.640 -0.000 0.000 0.308 144 D C 1.184 177.421 176.300 -0.105 0.000 1.371 144 D CA -0.558 53.400 54.000 -0.071 0.000 0.823 144 D CB 0.198 40.953 40.800 -0.076 0.000 1.126 144 D HN -0.050 nan 8.370 nan 0.000 0.467 145 V N 1.739 121.582 119.914 -0.119 0.000 2.230 145 V HA -0.452 3.668 4.120 -0.000 0.000 0.256 145 V C 2.343 178.377 176.094 -0.099 0.000 1.064 145 V CA 2.463 64.657 62.300 -0.178 0.000 1.050 145 V CB -0.764 30.948 31.823 -0.186 0.000 0.666 145 V HN 0.458 nan 8.190 nan 0.000 0.457 146 N N 0.027 118.747 118.700 0.033 0.000 2.133 146 N HA -0.282 4.458 4.740 -0.000 0.000 0.193 146 N C 1.779 177.332 175.510 0.072 0.000 1.012 146 N CA 1.897 55.036 53.050 0.148 0.000 0.871 146 N CB -0.284 38.299 38.487 0.160 0.000 1.011 146 N HN 0.619 nan 8.380 nan 0.000 0.435 147 A N 1.284 124.104 122.820 0.000 0.000 1.825 147 A HA -0.053 4.266 4.320 -0.000 0.000 0.214 147 A C 2.558 180.112 177.584 -0.051 0.000 1.206 147 A CA 1.286 53.312 52.037 -0.019 0.000 0.609 147 A CB -1.005 17.968 19.000 -0.045 0.000 0.851 147 A HN 0.075 nan 8.150 nan 0.000 0.445 148 V N 0.312 120.128 119.914 -0.164 0.000 2.370 148 V HA -0.291 3.829 4.120 -0.000 0.000 0.252 148 V C 2.803 178.806 176.094 -0.153 0.000 1.068 148 V CA 2.420 64.563 62.300 -0.262 0.000 1.061 148 V CB -0.942 30.485 31.823 -0.660 0.000 0.656 148 V HN 0.569 nan 8.190 nan 0.000 0.455 149 S N -0.811 114.861 115.700 -0.046 0.000 2.348 149 S HA -0.198 4.271 4.470 -0.000 0.000 0.221 149 S C 1.998 176.674 174.600 0.126 0.000 1.033 149 S CA 1.531 59.875 58.200 0.241 0.000 1.010 149 S CB -0.257 63.159 63.200 0.360 0.000 0.891 149 S HN 0.601 nan 8.310 nan 0.000 0.442 150 K N 0.658 121.119 120.400 0.102 0.000 2.103 150 K HA -0.075 4.244 4.320 -0.000 0.000 0.207 150 K C 1.974 178.591 176.600 0.027 0.000 1.048 150 K CA 1.182 57.514 56.287 0.075 0.000 0.930 150 K CB -0.393 32.150 32.500 0.073 0.000 0.716 150 K HN 0.380 nan 8.250 nan 0.000 0.444 151 I N 0.901 121.494 120.570 0.038 0.000 2.113 151 I HA -0.275 3.895 4.170 -0.000 0.000 0.238 151 I C 2.594 178.713 176.117 0.003 0.000 1.070 151 I CA 1.210 62.551 61.300 0.068 0.000 1.332 151 I CB -0.502 37.589 38.000 0.153 0.000 1.044 151 I HN 0.130 nan 8.210 nan 0.000 0.402 152 A N 0.826 123.590 122.820 -0.093 0.000 1.908 152 A HA -0.200 4.119 4.320 -0.000 0.000 0.218 152 A C 2.538 179.774 177.584 -0.580 0.000 1.181 152 A CA 2.037 53.826 52.037 -0.414 0.000 0.627 152 A CB -0.928 17.819 19.000 -0.422 0.000 0.818 152 A HN 0.462 nan 8.150 nan 0.000 0.445 153 A N 0.473 122.935 122.820 -0.598 0.000 1.851 153 A HA -0.237 4.083 4.320 -0.000 0.000 0.216 153 A C 1.958 179.439 177.584 -0.173 0.000 1.195 153 A CA 1.784 53.616 52.037 -0.342 0.000 0.622 153 A CB -0.749 18.262 19.000 0.018 0.000 0.831 153 A HN 0.609 nan 8.150 nan 0.000 0.444 154 N N 0.138 118.773 118.700 -0.109 0.000 2.309 154 N HA -0.075 4.664 4.740 -0.000 0.000 0.182 154 N C 1.895 177.336 175.510 -0.115 0.000 1.018 154 N CA 1.271 54.272 53.050 -0.082 0.000 0.876 154 N CB -0.356 38.120 38.487 -0.018 0.000 0.972 154 N HN 0.513 nan 8.380 nan 0.000 0.434 155 A N 1.072 123.805 122.820 -0.146 0.000 1.855 155 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 155 A C 2.563 179.901 177.584 -0.410 0.000 1.191 155 A CA 0.982 52.895 52.037 -0.207 0.000 0.613 155 A CB -0.854 18.074 19.000 -0.119 0.000 0.829 155 A HN 0.058 nan 8.150 nan 0.000 0.442 156 V N 1.375 121.000 119.914 -0.483 0.000 2.287 156 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 156 V C 2.572 178.466 176.094 -0.333 0.000 1.053 156 V CA 2.320 64.335 62.300 -0.475 0.000 1.027 156 V CB -0.955 30.688 31.823 -0.299 0.000 0.646 156 V HN 0.714 nan 8.190 nan 0.000 0.447 157 N N 0.633 119.170 118.700 -0.271 0.000 2.137 157 N HA -0.157 4.583 4.740 -0.000 0.000 0.190 157 N C 1.830 177.166 175.510 -0.290 0.000 1.017 157 N CA 1.889 54.767 53.050 -0.285 0.000 0.859 157 N CB -0.367 37.965 38.487 -0.259 0.000 1.002 157 N HN 0.519 nan 8.380 nan 0.000 0.428 158 G N 0.805 109.490 108.800 -0.193 0.000 2.403 158 G HA2 -0.092 3.867 3.960 -0.000 0.000 0.216 158 G HA3 -0.092 3.867 3.960 -0.000 0.000 0.216 158 G C 1.811 176.690 174.900 -0.035 0.000 1.154 158 G CA 0.334 45.412 45.100 -0.037 0.000 0.784 158 G HN 0.338 nan 8.290 nan 0.000 0.538 159 I N 0.466 120.944 120.570 -0.152 0.000 2.286 159 I HA -0.143 4.027 4.170 -0.000 0.000 0.248 159 I C 2.690 178.724 176.117 -0.138 0.000 1.115 159 I CA 0.485 61.699 61.300 -0.143 0.000 1.392 159 I CB -0.168 37.666 38.000 -0.277 0.000 1.065 159 I HN 0.022 nan 8.210 nan 0.000 0.418 160 V N 0.383 120.171 119.914 -0.210 0.000 2.379 160 V HA -0.224 3.896 4.120 -0.000 0.000 0.245 160 V C 2.379 178.342 176.094 -0.218 0.000 1.044 160 V CA 2.307 64.484 62.300 -0.206 0.000 1.036 160 V CB -0.621 31.045 31.823 -0.263 0.000 0.664 160 V HN 0.447 nan 8.190 nan 0.000 0.453 161 T N -0.668 113.671 114.554 -0.358 0.000 3.014 161 T HA 0.061 4.411 4.350 -0.000 0.000 0.263 161 T C 1.358 175.766 174.700 -0.488 0.000 1.078 161 T CA 1.024 62.820 62.100 -0.507 0.000 1.135 161 T CB -0.195 68.161 68.868 -0.853 0.000 0.895 161 T HN 0.440 nan 8.240 nan 0.000 0.480 162 F N 0.847 120.761 119.950 -0.059 0.000 2.749 162 F HA 0.188 4.715 4.527 -0.000 0.000 0.300 162 F C 2.310 178.106 175.800 -0.007 0.000 1.103 162 F CA -0.024 57.955 58.000 -0.035 0.000 1.342 162 F CB 0.033 39.002 39.000 -0.052 0.000 1.098 162 F HN 0.018 nan 8.300 nan 0.000 0.586 163 T N -2.301 112.323 114.554 0.118 0.000 3.035 163 T HA -0.115 4.235 4.350 -0.000 0.000 0.259 163 T C 0.919 175.679 174.700 0.100 0.000 1.078 163 T CA 0.309 62.462 62.100 0.089 0.000 1.132 163 T CB -0.408 68.483 68.868 0.037 0.000 0.900 163 T HN 0.110 nan 8.240 nan 0.000 0.480 164 H N 4.381 123.452 119.070 0.000 0.000 4.882 164 H HA -0.072 4.483 4.556 -0.000 0.000 0.151 164 H C -0.081 175.256 175.328 0.015 0.000 0.599 164 H CA 0.880 56.919 56.048 -0.014 0.000 1.304 164 H CB -1.117 28.589 29.762 -0.093 0.000 1.492 164 H HN 0.548 nan 8.280 nan 0.000 0.915 165 E N 3.543 123.828 120.200 0.142 0.000 3.843 165 E HA 0.160 4.510 4.350 -0.000 0.000 0.391 165 E C -1.070 175.579 176.600 0.081 0.000 1.038 165 E CA -0.658 55.819 56.400 0.129 0.000 0.745 165 E CB 0.151 29.918 29.700 0.112 0.000 1.301 165 E HN 0.719 nan 8.360 nan 0.000 0.504 166 Q N 1.784 121.630 119.800 0.077 0.000 2.773 166 Q HA -0.076 4.264 4.340 -0.000 0.000 0.286 166 Q C -1.623 174.402 176.000 0.043 0.000 0.852 166 Q CA -0.512 55.323 55.803 0.053 0.000 0.933 166 Q CB -0.970 27.793 28.738 0.041 0.000 1.489 166 Q HN 0.599 nan 8.270 nan 0.000 0.576 167 N N 1.021 119.733 118.700 0.019 0.000 2.454 167 N HA -0.013 4.726 4.740 -0.000 0.000 0.260 167 N C 0.674 176.159 175.510 -0.040 0.000 1.218 167 N CA 0.523 53.566 53.050 -0.011 0.000 0.904 167 N CB 0.857 39.337 38.487 -0.012 0.000 1.065 167 N HN 0.655 nan 8.380 nan 0.000 0.462 168 I N 3.811 124.314 120.570 -0.111 0.000 2.315 168 I HA -0.265 3.904 4.170 -0.000 0.000 0.251 168 I C 1.774 177.833 176.117 -0.097 0.000 1.125 168 I CA 1.389 62.587 61.300 -0.171 0.000 1.392 168 I CB -0.596 37.190 38.000 -0.357 0.000 1.065 168 I HN 0.712 nan 8.210 nan 0.000 0.424 169 N N 0.034 118.692 118.700 -0.070 0.000 2.142 169 N HA -0.236 4.504 4.740 -0.000 0.000 0.186 169 N C 1.870 177.371 175.510 -0.016 0.000 1.023 169 N CA 1.216 54.243 53.050 -0.039 0.000 0.852 169 N CB -0.121 38.348 38.487 -0.030 0.000 0.998 169 N HN 0.333 nan 8.380 nan 0.000 0.424 170 E N 0.919 121.113 120.200 -0.010 0.000 2.077 170 E HA -0.091 4.259 4.350 -0.000 0.000 0.193 170 E C 1.790 178.399 176.600 0.014 0.000 0.989 170 E CA 1.285 57.690 56.400 0.008 0.000 0.800 170 E CB 0.007 29.715 29.700 0.012 0.000 0.746 170 E HN 0.267 nan 8.360 nan 0.000 0.452 171 R N -0.079 120.423 120.500 0.003 0.000 2.083 171 R HA -0.114 4.225 4.340 -0.000 0.000 0.237 171 R C 2.557 178.864 176.300 0.011 0.000 1.137 171 R CA 1.747 57.851 56.100 0.006 0.000 0.951 171 R CB -0.562 29.735 30.300 -0.005 0.000 0.851 171 R HN 0.309 nan 8.270 nan 0.000 0.434 172 I N 0.838 121.410 120.570 0.003 0.000 2.361 172 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 172 I C 2.634 178.778 176.117 0.045 0.000 1.133 172 I CA 0.935 62.246 61.300 0.017 0.000 1.413 172 I CB -0.256 37.746 38.000 0.005 0.000 1.073 172 I HN 0.057 nan 8.210 nan 0.000 0.424 173 K N 1.509 121.933 120.400 0.040 0.000 2.026 173 K HA -0.119 4.201 4.320 -0.000 0.000 0.208 173 K C 2.052 178.703 176.600 0.084 0.000 1.048 173 K CA 1.666 57.986 56.287 0.055 0.000 0.929 173 K CB -0.524 32.001 32.500 0.041 0.000 0.713 173 K HN 0.293 nan 8.250 nan 0.000 0.439 174 L N 0.088 121.357 121.223 0.077 0.000 2.056 174 L HA -0.168 4.172 4.340 -0.000 0.000 0.207 174 L C 2.628 179.582 176.870 0.140 0.000 1.078 174 L CA 1.168 56.068 54.840 0.101 0.000 0.749 174 L CB -0.411 41.693 42.059 0.074 0.000 0.901 174 L HN 0.185 nan 8.230 nan 0.000 0.433 175 M N 0.183 119.845 119.600 0.104 0.000 2.213 175 M HA -0.171 4.309 4.480 -0.000 0.000 0.263 175 M C 1.792 178.224 176.300 0.220 0.000 1.062 175 M CA 1.676 57.047 55.300 0.118 0.000 1.105 175 M CB -0.483 32.139 32.600 0.036 0.000 1.385 175 M HN 0.132 nan 8.290 nan 0.000 0.417 176 N N -0.070 118.757 118.700 0.212 0.000 2.250 176 N HA -0.112 4.627 4.740 -0.000 0.000 0.181 176 N C 1.627 177.339 175.510 0.335 0.000 1.017 176 N CA 0.975 54.212 53.050 0.312 0.000 0.866 176 N CB -0.343 38.273 38.487 0.216 0.000 0.985 176 N HN 0.264 nan 8.380 nan 0.000 0.429 177 K N 1.217 121.762 120.400 0.241 0.000 2.009 177 K HA -0.109 4.211 4.320 -0.000 0.000 0.210 177 K C 1.913 178.648 176.600 0.226 0.000 1.049 177 K CA 1.047 57.461 56.287 0.211 0.000 0.929 177 K CB -0.923 31.676 32.500 0.165 0.000 0.714 177 K HN 0.126 nan 8.250 nan 0.000 0.440 178 F N 0.967 120.995 119.950 0.130 0.000 2.065 178 F HA -0.240 4.287 4.527 -0.001 0.000 0.298 178 F C 1.949 177.856 175.800 0.178 0.000 1.112 178 F CA 2.255 60.335 58.000 0.133 0.000 1.212 178 F CB -0.696 38.351 39.000 0.079 0.000 0.975 178 F HN 0.040 nan 8.300 nan 0.000 0.476 179 S N -0.065 115.725 115.700 0.150 0.000 2.400 179 S HA -0.283 4.186 4.470 -0.000 0.000 0.232 179 S C 1.940 176.479 174.600 -0.102 0.000 1.025 179 S CA 1.383 59.580 58.200 -0.005 0.000 0.993 179 S CB -0.532 62.566 63.200 -0.171 0.000 0.808 179 S HN 0.625 nan 8.310 nan 0.000 0.478 180 Q N 0.735 120.591 119.800 0.093 0.000 2.016 180 Q HA -0.054 4.286 4.340 -0.000 0.000 0.200 180 Q C 2.122 178.156 176.000 0.057 0.000 0.978 180 Q CA 1.241 57.157 55.803 0.187 0.000 0.833 180 Q CB -0.196 28.717 28.738 0.292 0.000 0.895 180 Q HN 0.512 nan 8.270 nan 0.000 0.427 181 I N 0.213 120.784 120.570 0.000 0.000 2.127 181 I HA -0.283 3.887 4.170 -0.000 0.000 0.241 181 I C 2.252 178.295 176.117 -0.123 0.000 1.075 181 I CA 1.247 62.516 61.300 -0.051 0.000 1.334 181 I CB -0.407 37.562 38.000 -0.051 0.000 1.040 181 I HN 0.250 nan 8.210 nan 0.000 0.405 182 F N 1.078 120.781 119.950 -0.412 0.000 2.095 182 F HA -0.252 4.274 4.527 -0.000 0.000 0.298 182 F C 2.168 177.768 175.800 -0.334 0.000 1.104 182 F CA 1.581 59.319 58.000 -0.438 0.000 1.232 182 F CB -0.149 38.433 39.000 -0.696 0.000 0.987 182 F HN -0.075 nan 8.300 nan 0.000 0.475 183 L N 0.464 121.663 121.223 -0.040 0.000 2.275 183 L HA -0.164 4.176 4.340 -0.000 0.000 0.215 183 L C 2.102 178.925 176.870 -0.079 0.000 1.119 183 L CA 1.338 56.112 54.840 -0.111 0.000 0.790 183 L CB -1.361 40.671 42.059 -0.045 0.000 0.919 183 L HN 0.311 nan 8.230 nan 0.000 0.443 184 N N -0.602 118.055 118.700 -0.072 0.000 2.333 184 N HA -0.080 4.659 4.740 -0.000 0.000 0.178 184 N C 1.555 177.000 175.510 -0.109 0.000 1.018 184 N CA 0.879 53.901 53.050 -0.046 0.000 0.882 184 N CB 0.191 38.670 38.487 -0.014 0.000 0.984 184 N HN 0.358 nan 8.380 nan 0.000 0.434 185 G N 0.494 109.171 108.800 -0.206 0.000 3.124 185 G HA2 0.132 4.092 3.960 -0.000 0.000 0.212 185 G HA3 0.132 4.092 3.960 -0.000 0.000 0.212 185 G C 1.284 176.003 174.900 -0.303 0.000 1.181 185 G CA -0.164 44.785 45.100 -0.250 0.000 0.803 185 G HN 0.213 nan 8.290 nan 0.000 0.529 186 L N -0.489 120.572 121.223 -0.270 0.000 2.547 186 L HA 0.159 4.499 4.340 -0.000 0.000 0.218 186 L C 1.651 178.455 176.870 -0.109 0.000 1.048 186 L CA -0.071 54.607 54.840 -0.271 0.000 0.859 186 L CB -0.359 41.472 42.059 -0.381 0.000 1.128 186 L HN 0.082 nan 8.230 nan 0.000 0.483 187 S N 0.000 115.682 115.700 -0.030 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.224 58.200 0.040 0.000 1.107 187 S CB 0.000 63.214 63.200 0.023 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517