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 3bti_1_B DATA FIRST_RESID 2 DATA SEQUENCE NLKDKILGVA KELFIKNGYN ATTTGEIVKL SESSKGNLYY HFKTKENLFL DATA SEQUENCE EILNIEQSKW 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 0.000 175.521 175.510 0.019 0.000 1.280 2 N CA 0.000 53.059 53.050 0.015 0.000 0.885 2 N CB 0.000 38.495 38.487 0.013 0.000 1.341 3 L N 2.336 123.568 121.223 0.015 0.000 2.379 3 L HA 0.427 4.767 4.340 -0.000 0.000 0.190 3 L C 2.296 179.183 176.870 0.028 0.000 1.111 3 L CA 1.594 56.448 54.840 0.023 0.000 0.820 3 L CB -0.851 41.219 42.059 0.018 0.000 1.046 3 L HN 0.757 nan 8.230 nan 0.000 0.485 4 K N -0.141 120.251 120.400 -0.014 0.000 1.985 4 K HA -0.207 4.113 4.320 -0.000 0.000 0.210 4 K C 1.295 177.908 176.600 0.021 0.000 1.047 4 K CA 2.326 58.574 56.287 -0.064 0.000 0.932 4 K CB -0.377 32.006 32.500 -0.196 0.000 0.716 4 K HN 0.372 nan 8.250 nan 0.000 0.439 5 D N -0.004 120.403 120.400 0.012 0.000 2.392 5 D HA -0.064 4.576 4.640 -0.000 0.000 0.228 5 D C 1.105 177.439 176.300 0.057 0.000 1.003 5 D CA 0.780 54.803 54.000 0.039 0.000 0.917 5 D CB 0.238 41.050 40.800 0.020 0.000 0.890 5 D HN 0.142 nan 8.370 nan 0.000 0.532 6 K N -0.401 120.035 120.400 0.060 0.000 2.348 6 K HA 0.193 4.513 4.320 -0.000 0.000 0.194 6 K C 1.512 178.158 176.600 0.077 0.000 1.052 6 K CA 0.064 56.386 56.287 0.058 0.000 1.004 6 K CB 0.420 32.947 32.500 0.045 0.000 0.873 6 K HN 0.020 nan 8.250 nan 0.000 0.523 7 I N 0.585 121.226 120.570 0.118 0.000 2.235 7 I HA -0.114 4.056 4.170 -0.000 0.000 0.241 7 I C 1.795 178.005 176.117 0.154 0.000 1.085 7 I CA 1.182 62.575 61.300 0.155 0.000 1.378 7 I CB -0.766 37.406 38.000 0.286 0.000 1.076 7 I HN 0.058 nan 8.210 nan 0.000 0.415 8 L N 0.688 122.045 121.223 0.222 0.000 2.265 8 L HA -0.116 4.224 4.340 -0.000 0.000 0.215 8 L C 2.472 179.409 176.870 0.112 0.000 1.117 8 L CA 1.188 56.142 54.840 0.191 0.000 0.782 8 L CB -0.904 41.294 42.059 0.231 0.000 0.914 8 L HN 0.289 nan 8.230 nan 0.000 0.441 9 G N -1.019 107.836 108.800 0.091 0.000 2.464 9 G HA2 -0.073 3.887 3.960 -0.000 0.000 0.217 9 G HA3 -0.073 3.887 3.960 -0.000 0.000 0.217 9 G C 1.468 176.395 174.900 0.044 0.000 1.138 9 G CA 0.682 45.822 45.100 0.067 0.000 0.793 9 G HN 0.221 nan 8.290 nan 0.000 0.539 10 V N 0.733 120.662 119.914 0.025 0.000 2.795 10 V HA 0.160 4.280 4.120 -0.000 0.000 0.243 10 V C 3.119 179.167 176.094 -0.075 0.000 1.069 10 V CA 1.249 63.541 62.300 -0.014 0.000 1.089 10 V CB -0.155 31.657 31.823 -0.017 0.000 0.756 10 V HN 0.387 nan 8.190 nan 0.000 0.471 11 A N 0.801 123.565 122.820 -0.095 0.000 1.865 11 A HA -0.306 4.014 4.320 -0.000 0.000 0.217 11 A C 2.297 179.739 177.584 -0.235 0.000 1.191 11 A CA 2.549 54.425 52.037 -0.267 0.000 0.623 11 A CB -0.552 18.365 19.000 -0.139 0.000 0.826 11 A HN 0.523 nan 8.150 nan 0.000 0.444 12 K N -0.585 119.842 120.400 0.045 0.000 2.032 12 K HA -0.224 4.096 4.320 -0.000 0.000 0.209 12 K C 2.070 178.741 176.600 0.118 0.000 1.048 12 K CA 1.707 58.101 56.287 0.179 0.000 0.927 12 K CB -0.253 32.334 32.500 0.146 0.000 0.712 12 K HN 0.471 nan 8.250 nan 0.000 0.441 13 E N 0.572 120.800 120.200 0.048 0.000 2.160 13 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 13 E C 2.053 178.657 176.600 0.008 0.000 0.991 13 E CA 0.929 57.352 56.400 0.037 0.000 0.810 13 E CB 0.038 29.751 29.700 0.022 0.000 0.742 13 E HN 0.244 nan 8.360 nan 0.000 0.466 14 L N -0.337 120.836 121.223 -0.083 0.000 2.023 14 L HA -0.094 4.246 4.340 -0.000 0.000 0.205 14 L C 2.305 179.150 176.870 -0.042 0.000 1.073 14 L CA 1.472 56.228 54.840 -0.140 0.000 0.745 14 L CB -0.853 41.011 42.059 -0.325 0.000 0.900 14 L HN 0.153 nan 8.230 nan 0.000 0.435 15 F N -0.882 119.116 119.950 0.079 0.000 2.202 15 F HA -0.266 4.261 4.527 -0.000 0.000 0.301 15 F C 2.253 178.113 175.800 0.100 0.000 1.082 15 F CA 0.751 58.823 58.000 0.121 0.000 1.313 15 F CB -0.305 38.844 39.000 0.247 0.000 1.024 15 F HN 0.070 nan 8.300 nan 0.000 0.495 16 I N -0.128 120.591 120.570 0.249 0.000 2.206 16 I HA -0.247 3.923 4.170 -0.000 0.000 0.239 16 I C 2.488 178.669 176.117 0.107 0.000 1.078 16 I CA 1.126 62.515 61.300 0.148 0.000 1.367 16 I CB -0.542 37.523 38.000 0.108 0.000 1.078 16 I HN -0.013 nan 8.210 nan 0.000 0.413 17 K N 1.208 121.658 120.400 0.083 0.000 1.977 17 K HA -0.161 4.159 4.320 -0.000 0.000 0.218 17 K C 0.594 177.234 176.600 0.066 0.000 1.051 17 K CA 1.496 57.820 56.287 0.061 0.000 0.953 17 K CB -0.071 32.452 32.500 0.038 0.000 0.727 17 K HN 0.289 nan 8.250 nan 0.000 0.445 18 N N -0.216 118.523 118.700 0.066 0.000 2.447 18 N HA 0.149 4.889 4.740 -0.000 0.000 0.271 18 N C 0.394 175.974 175.510 0.117 0.000 1.226 18 N CA 0.066 53.157 53.050 0.068 0.000 0.980 18 N CB 0.485 38.993 38.487 0.036 0.000 1.206 18 N HN 0.329 nan 8.380 nan 0.000 0.558 19 G N -0.507 108.360 108.800 0.111 0.000 2.447 19 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.269 19 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.269 19 G C 0.421 175.466 174.900 0.242 0.000 1.455 19 G CA 0.256 45.446 45.100 0.151 0.000 1.061 19 G HN 0.612 nan 8.290 nan 0.000 0.545 20 Y N 0.415 120.750 120.300 0.060 0.000 2.201 20 Y HA -0.002 4.548 4.550 -0.000 0.000 0.292 20 Y C 2.698 178.661 175.900 0.105 0.000 1.119 20 Y CA 1.996 60.089 58.100 -0.011 0.000 1.127 20 Y CB -0.204 38.084 38.460 -0.287 0.000 1.019 20 Y HN 0.373 nan 8.280 nan 0.000 0.514 21 N N 0.898 119.542 118.700 -0.093 0.000 2.188 21 N HA -0.124 4.616 4.740 -0.000 0.000 0.184 21 N C 2.013 177.466 175.510 -0.094 0.000 1.018 21 N CA 1.257 54.202 53.050 -0.175 0.000 0.858 21 N CB -0.656 37.813 38.487 -0.029 0.000 0.989 21 N HN 0.480 nan 8.380 nan 0.000 0.426 22 A N 0.990 123.800 122.820 -0.017 0.000 1.948 22 A HA -0.114 4.206 4.320 -0.000 0.000 0.220 22 A C 1.414 178.978 177.584 -0.035 0.000 1.177 22 A CA 1.643 53.675 52.037 -0.009 0.000 0.636 22 A CB -0.998 18.017 19.000 0.025 0.000 0.815 22 A HN 0.479 nan 8.150 nan 0.000 0.449 23 T N -2.156 112.371 114.554 -0.045 0.000 2.771 23 T HA 0.485 4.835 4.350 -0.000 0.000 0.291 23 T C -0.214 174.407 174.700 -0.133 0.000 0.954 23 T CA 0.132 62.163 62.100 -0.115 0.000 1.045 23 T CB 1.203 69.924 68.868 -0.245 0.000 0.917 23 T HN 0.207 nan 8.240 nan 0.000 0.484 24 T N 1.612 116.097 114.554 -0.116 0.000 2.925 24 T HA 0.404 4.753 4.350 -0.000 0.000 0.285 24 T C 1.800 176.446 174.700 -0.089 0.000 1.021 24 T CA 0.027 62.072 62.100 -0.091 0.000 1.042 24 T CB 1.202 70.034 68.868 -0.061 0.000 1.037 24 T HN 0.926 nan 8.240 nan 0.000 0.481 25 T N 1.332 115.850 114.554 -0.060 0.000 2.803 25 T HA -0.015 4.335 4.350 -0.000 0.000 0.269 25 T C 2.124 176.806 174.700 -0.031 0.000 1.052 25 T CA 1.686 63.761 62.100 -0.040 0.000 1.136 25 T CB -0.993 67.871 68.868 -0.007 0.000 0.864 25 T HN 0.719 nan 8.240 nan 0.000 0.467 26 G N 1.246 110.029 108.800 -0.028 0.000 2.421 26 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.216 26 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.216 26 G C 1.499 176.382 174.900 -0.028 0.000 1.171 26 G CA 0.790 45.878 45.100 -0.020 0.000 0.775 26 G HN 0.628 nan 8.290 nan 0.000 0.543 27 E N 0.155 120.329 120.200 -0.044 0.000 2.070 27 E HA -0.149 4.201 4.350 -0.000 0.000 0.197 27 E C 2.548 179.117 176.600 -0.052 0.000 1.004 27 E CA 1.064 57.434 56.400 -0.050 0.000 0.805 27 E CB -0.237 29.421 29.700 -0.069 0.000 0.744 27 E HN 0.527 nan 8.360 nan 0.000 0.451 28 I N 0.706 121.233 120.570 -0.071 0.000 2.163 28 I HA -0.280 3.890 4.170 -0.000 0.000 0.243 28 I C 2.397 178.503 176.117 -0.018 0.000 1.085 28 I CA 0.986 62.248 61.300 -0.062 0.000 1.347 28 I CB -0.455 37.497 38.000 -0.080 0.000 1.044 28 I HN 0.003 nan 8.210 nan 0.000 0.408 29 V N 0.996 120.906 119.914 -0.006 0.000 2.515 29 V HA -0.266 3.854 4.120 -0.000 0.000 0.250 29 V C 2.521 178.619 176.094 0.007 0.000 1.058 29 V CA 1.816 64.123 62.300 0.013 0.000 1.064 29 V CB -0.758 31.076 31.823 0.019 0.000 0.675 29 V HN 0.433 nan 8.190 nan 0.000 0.461 30 K N 0.050 120.448 120.400 -0.004 0.000 2.062 30 K HA -0.107 4.213 4.320 -0.000 0.000 0.205 30 K C 1.471 178.070 176.600 -0.002 0.000 1.051 30 K CA 1.213 57.498 56.287 -0.004 0.000 0.941 30 K CB -0.036 32.459 32.500 -0.009 0.000 0.719 30 K HN 0.386 nan 8.250 nan 0.000 0.440 31 L N 1.051 122.270 121.223 -0.006 0.000 3.001 31 L HA 0.205 4.545 4.340 -0.000 0.000 0.234 31 L C -0.450 176.423 176.870 0.005 0.000 1.321 31 L CA 0.378 55.217 54.840 -0.003 0.000 1.138 31 L CB 0.599 42.653 42.059 -0.009 0.000 1.503 31 L HN 0.041 nan 8.230 nan 0.000 0.487 32 S N -1.312 114.395 115.700 0.011 0.000 2.760 32 S HA 0.119 4.589 4.470 -0.000 0.000 0.263 32 S C 0.167 174.781 174.600 0.023 0.000 1.007 32 S CA -0.374 57.839 58.200 0.021 0.000 1.358 32 S CB 0.365 63.583 63.200 0.030 0.000 1.228 32 S HN 0.379 nan 8.310 nan 0.000 0.684 33 E N 1.751 121.961 120.200 0.018 0.000 2.328 33 E HA -0.147 4.203 4.350 -0.000 0.000 0.233 33 E C -0.116 176.498 176.600 0.023 0.000 1.219 33 E CA 0.707 57.117 56.400 0.018 0.000 0.717 33 E CB -1.706 28.004 29.700 0.016 0.000 1.210 33 E HN 0.430 nan 8.360 nan 0.000 0.381 34 S N -1.491 114.226 115.700 0.029 0.000 2.776 34 S HA 0.776 5.246 4.470 -0.000 0.000 0.306 34 S C 0.174 174.796 174.600 0.036 0.000 1.114 34 S CA -0.241 57.982 58.200 0.038 0.000 0.973 34 S CB 2.147 65.380 63.200 0.055 0.000 1.250 34 S HN 0.178 nan 8.310 nan 0.000 0.549 35 S N -0.518 115.209 115.700 0.045 0.000 2.971 35 S HA 0.385 4.855 4.470 -0.000 0.000 0.320 35 S C 0.456 175.089 174.600 0.054 0.000 1.111 35 S CA -0.602 57.622 58.200 0.040 0.000 0.870 35 S CB 0.652 63.872 63.200 0.033 0.000 1.331 35 S HN 0.675 nan 8.310 nan 0.000 0.635 36 K N 0.544 120.972 120.400 0.047 0.000 2.211 36 K HA 0.175 4.495 4.320 -0.000 0.000 0.201 36 K C 1.831 178.482 176.600 0.086 0.000 1.052 36 K CA 1.618 57.941 56.287 0.059 0.000 0.973 36 K CB -1.416 31.105 32.500 0.036 0.000 0.766 36 K HN 0.587 nan 8.250 nan 0.000 0.466 37 G N 2.178 111.020 108.800 0.069 0.000 2.459 37 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.217 37 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.217 37 G C 1.129 176.129 174.900 0.167 0.000 1.183 37 G CA 1.202 46.357 45.100 0.093 0.000 0.776 37 G HN 0.458 nan 8.290 nan 0.000 0.552 38 N N 0.243 119.026 118.700 0.138 0.000 2.111 38 N HA -0.120 4.620 4.740 -0.000 0.000 0.197 38 N C 0.604 176.253 175.510 0.232 0.000 1.011 38 N CA 0.804 53.949 53.050 0.157 0.000 0.880 38 N CB -0.270 38.299 38.487 0.137 0.000 1.031 38 N HN 0.184 nan 8.380 nan 0.000 0.444 39 L N 0.507 121.881 121.223 0.253 0.000 2.389 39 L HA 0.192 4.532 4.340 -0.000 0.000 0.265 39 L C -0.077 176.999 176.870 0.344 0.000 1.167 39 L CA 0.417 55.443 54.840 0.309 0.000 1.045 39 L CB -0.869 41.328 42.059 0.229 0.000 1.351 39 L HN 0.270 nan 8.230 nan 0.000 0.419 40 Y N 2.435 122.850 120.300 0.192 0.000 3.241 40 Y HA -0.075 4.475 4.550 -0.000 0.000 0.158 40 Y C 1.622 177.647 175.900 0.208 0.000 0.971 40 Y CA 0.019 58.219 58.100 0.167 0.000 1.842 40 Y CB -0.081 38.457 38.460 0.130 0.000 1.377 40 Y HN 0.151 nan 8.280 nan 0.000 0.281 41 Y N 1.386 121.507 120.300 -0.297 0.000 2.036 41 Y HA -0.151 4.399 4.550 -0.000 0.000 0.273 41 Y C 2.370 178.205 175.900 -0.108 0.000 1.135 41 Y CA 2.897 60.767 58.100 -0.383 0.000 1.106 41 Y CB -1.062 37.251 38.460 -0.244 0.000 0.976 41 Y HN 0.462 nan 8.280 nan 0.000 0.483 42 H N -2.486 116.375 119.070 -0.348 0.000 2.520 42 H HA 0.179 4.735 4.556 -0.000 0.000 0.279 42 H C 0.073 175.385 175.328 -0.028 0.000 0.990 42 H CA -0.090 55.718 56.048 -0.400 0.000 1.288 42 H CB 0.158 29.621 29.762 -0.498 0.000 1.446 42 H HN 0.113 nan 8.280 nan 0.000 0.538 43 F N 2.341 122.319 119.950 0.047 0.000 2.300 43 F HA 0.174 4.701 4.527 -0.000 0.000 0.364 43 F C 0.565 176.401 175.800 0.060 0.000 1.090 43 F CA -0.871 57.159 58.000 0.049 0.000 1.200 43 F CB 0.660 39.705 39.000 0.075 0.000 1.493 43 F HN 0.068 nan 8.300 nan 0.000 0.518 44 K N 0.527 121.051 120.400 0.207 0.000 2.088 44 K HA 0.009 4.328 4.320 -0.000 0.000 0.201 44 K C 1.130 177.801 176.600 0.118 0.000 1.054 44 K CA 0.326 56.693 56.287 0.133 0.000 1.025 44 K CB -0.349 32.195 32.500 0.074 0.000 1.258 44 K HN 0.342 nan 8.250 nan 0.000 0.456 45 T N 0.411 115.015 114.554 0.083 0.000 2.766 45 T HA 0.001 4.351 4.350 -0.000 0.000 0.295 45 T C 1.165 175.894 174.700 0.049 0.000 1.024 45 T CA -0.057 62.089 62.100 0.077 0.000 1.018 45 T CB 0.912 69.826 68.868 0.077 0.000 1.002 45 T HN 0.396 nan 8.240 nan 0.000 0.532 46 K N 0.614 121.062 120.400 0.080 0.000 2.057 46 K HA -0.135 4.185 4.320 -0.000 0.000 0.207 46 K C 2.059 178.736 176.600 0.128 0.000 1.049 46 K CA 2.016 58.362 56.287 0.100 0.000 0.931 46 K CB -0.212 32.366 32.500 0.130 0.000 0.714 46 K HN 0.863 nan 8.250 nan 0.000 0.440 47 E N -0.271 119.992 120.200 0.105 0.000 2.333 47 E HA -0.201 4.148 4.350 -0.000 0.000 0.198 47 E C 1.562 178.128 176.600 -0.057 0.000 1.007 47 E CA 1.262 57.679 56.400 0.029 0.000 0.845 47 E CB -0.162 29.477 29.700 -0.102 0.000 0.766 47 E HN 0.255 nan 8.360 nan 0.000 0.507 48 N N 0.436 119.115 118.700 -0.035 0.000 2.173 48 N HA -0.095 4.645 4.740 -0.000 0.000 0.184 48 N C 1.630 177.065 175.510 -0.124 0.000 1.025 48 N CA 0.732 53.747 53.050 -0.059 0.000 0.852 48 N CB -0.134 38.350 38.487 -0.005 0.000 0.998 48 N HN 0.213 nan 8.380 nan 0.000 0.427 49 L N -0.167 120.927 121.223 -0.214 0.000 2.079 49 L HA -0.044 4.296 4.340 -0.000 0.000 0.210 49 L C 1.833 178.643 176.870 -0.100 0.000 1.081 49 L CA 1.579 56.166 54.840 -0.422 0.000 0.752 49 L CB -0.882 40.914 42.059 -0.439 0.000 0.896 49 L HN 0.249 nan 8.230 nan 0.000 0.433 50 F N -0.986 118.833 119.950 -0.218 0.000 2.074 50 F HA -0.181 4.345 4.527 -0.000 0.000 0.293 50 F C 2.121 177.639 175.800 -0.470 0.000 1.116 50 F CA 1.221 58.961 58.000 -0.433 0.000 1.212 50 F CB -0.127 38.424 39.000 -0.749 0.000 0.998 50 F HN 0.058 nan 8.300 nan 0.000 0.471 51 L N 0.803 121.704 121.223 -0.535 0.000 2.261 51 L HA -0.210 4.130 4.340 -0.000 0.000 0.216 51 L C 2.055 178.725 176.870 -0.334 0.000 1.114 51 L CA 1.565 56.093 54.840 -0.521 0.000 0.777 51 L CB -0.788 41.077 42.059 -0.323 0.000 0.910 51 L HN 0.225 nan 8.230 nan 0.000 0.440 52 E N -0.277 119.787 120.200 -0.227 0.000 2.051 52 E HA -0.099 4.250 4.350 -0.000 0.000 0.189 52 E C 2.193 178.729 176.600 -0.107 0.000 0.979 52 E CA 1.100 57.443 56.400 -0.095 0.000 0.803 52 E CB -0.151 29.581 29.700 0.052 0.000 0.761 52 E HN 0.447 nan 8.360 nan 0.000 0.451 53 I N 0.620 121.101 120.570 -0.148 0.000 2.361 53 I HA -0.259 3.911 4.170 -0.000 0.000 0.251 53 I C 2.096 178.100 176.117 -0.189 0.000 1.133 53 I CA 0.770 62.004 61.300 -0.109 0.000 1.413 53 I CB -0.265 37.710 38.000 -0.041 0.000 1.073 53 I HN 0.177 nan 8.210 nan 0.000 0.424 54 L N 0.319 121.320 121.223 -0.370 0.000 2.027 54 L HA -0.224 4.116 4.340 -0.000 0.000 0.206 54 L C 2.406 179.247 176.870 -0.047 0.000 1.074 54 L CA 1.586 56.276 54.840 -0.251 0.000 0.745 54 L CB -0.896 40.923 42.059 -0.399 0.000 0.898 54 L HN 0.310 nan 8.230 nan 0.000 0.433 55 N N 0.695 119.336 118.700 -0.099 0.000 2.037 55 N HA -0.237 4.503 4.740 -0.000 0.000 0.196 55 N C 1.701 177.195 175.510 -0.028 0.000 1.034 55 N CA 1.749 54.767 53.050 -0.053 0.000 0.861 55 N CB -0.049 38.398 38.487 -0.067 0.000 1.039 55 N HN 0.081 nan 8.380 nan 0.000 0.427 56 I N 1.155 121.705 120.570 -0.033 0.000 2.045 56 I HA -0.221 3.949 4.170 -0.000 0.000 0.233 56 I C 2.219 178.317 176.117 -0.031 0.000 1.048 56 I CA 1.372 62.652 61.300 -0.034 0.000 1.313 56 I CB -1.695 36.290 38.000 -0.024 0.000 1.043 56 I HN 0.296 nan 8.210 nan 0.000 0.393 57 E N 0.604 120.806 120.200 0.004 0.000 2.095 57 E HA -0.341 4.009 4.350 -0.000 0.000 0.212 57 E C 2.038 178.734 176.600 0.160 0.000 1.044 57 E CA 2.173 58.618 56.400 0.075 0.000 0.857 57 E CB -0.683 29.116 29.700 0.165 0.000 0.764 57 E HN 0.544 nan 8.360 nan 0.000 0.462 58 Q N 0.780 120.686 119.800 0.177 0.000 2.133 58 Q HA -0.147 4.193 4.340 -0.000 0.000 0.208 58 Q C 2.166 178.219 176.000 0.088 0.000 0.991 58 Q CA 2.426 58.264 55.803 0.058 0.000 0.867 58 Q CB -0.399 28.299 28.738 -0.067 0.000 0.911 58 Q HN 0.103 nan 8.270 nan 0.000 0.417 59 S N -0.314 115.402 115.700 0.026 0.000 2.395 59 S HA -0.026 4.444 4.470 -0.000 0.000 0.225 59 S C 1.600 176.186 174.600 -0.023 0.000 1.027 59 S CA 0.987 59.182 58.200 -0.008 0.000 0.965 59 S CB -0.100 63.081 63.200 -0.033 0.000 0.812 59 S HN 0.406 nan 8.310 nan 0.000 0.482 60 K N 0.523 120.868 120.400 -0.091 0.000 2.103 60 K HA -0.158 4.162 4.320 -0.000 0.000 0.207 60 K C 1.963 178.597 176.600 0.056 0.000 1.048 60 K CA 1.322 57.467 56.287 -0.237 0.000 0.930 60 K CB -0.229 31.752 32.500 -0.866 0.000 0.716 60 K HN 0.589 nan 8.250 nan 0.000 0.444 61 W N 2.075 123.410 121.300 0.059 0.000 2.380 61 W HA -0.257 4.403 4.660 -0.000 0.000 0.317 61 W C 1.931 178.577 176.519 0.210 0.000 1.196 61 W CA 1.159 58.657 57.345 0.255 0.000 1.307 61 W CB -0.220 29.376 29.460 0.227 0.000 1.157 61 W HN 0.091 nan 8.180 nan 0.000 0.483 62 Q N 0.999 120.684 119.800 -0.192 0.000 2.217 62 Q HA -0.318 4.022 4.340 -0.000 0.000 0.209 62 Q C 2.157 178.056 176.000 -0.168 0.000 0.988 62 Q CA 2.732 58.369 55.803 -0.278 0.000 0.878 62 Q CB -0.555 28.135 28.738 -0.080 0.000 0.909 62 Q HN 0.619 nan 8.270 nan 0.000 0.424 63 E N -0.876 119.267 120.200 -0.094 0.000 2.076 63 E HA -0.207 4.143 4.350 -0.000 0.000 0.190 63 E C 1.929 178.495 176.600 -0.056 0.000 0.979 63 E CA 0.785 57.147 56.400 -0.063 0.000 0.807 63 E CB -0.128 29.551 29.700 -0.034 0.000 0.761 63 E HN 0.506 nan 8.360 nan 0.000 0.454 64 Q N 0.122 119.923 119.800 0.002 0.000 2.226 64 Q HA -0.177 4.163 4.340 -0.000 0.000 0.204 64 Q C 1.819 177.794 176.000 -0.042 0.000 0.975 64 Q CA 1.411 57.251 55.803 0.062 0.000 0.866 64 Q CB -0.304 28.603 28.738 0.282 0.000 0.915 64 Q HN 0.606 nan 8.270 nan 0.000 0.440 65 W N 1.095 122.100 121.300 -0.491 0.000 2.388 65 W HA -0.155 4.505 4.660 -0.000 0.000 0.294 65 W C 1.078 177.457 176.519 -0.234 0.000 1.212 65 W CA 1.005 58.044 57.345 -0.510 0.000 1.271 65 W CB 0.160 29.166 29.460 -0.758 0.000 1.126 65 W HN 0.053 nan 8.180 nan 0.000 0.535 66 K N 0.345 120.506 120.400 -0.399 0.000 2.296 66 K HA -0.066 4.254 4.320 -0.000 0.000 0.200 66 K C 1.751 178.160 176.600 -0.320 0.000 1.048 66 K CA 0.909 56.928 56.287 -0.447 0.000 0.966 66 K CB -0.070 32.282 32.500 -0.247 0.000 0.754 66 K HN 0.076 nan 8.250 nan 0.000 0.466 67 K N 0.592 120.866 120.400 -0.211 0.000 2.404 67 K HA 0.024 4.344 4.320 -0.000 0.000 0.194 67 K C 0.737 177.251 176.600 -0.143 0.000 1.023 67 K CA 0.506 56.709 56.287 -0.140 0.000 1.094 67 K CB 0.493 32.953 32.500 -0.067 0.000 0.841 67 K HN 0.171 nan 8.250 nan 0.000 0.523 68 E N 0.317 120.390 120.200 -0.212 0.000 2.601 68 E HA -0.044 4.306 4.350 -0.000 0.000 0.219 68 E C 1.123 177.543 176.600 -0.300 0.000 0.964 68 E CA 0.005 56.308 56.400 -0.161 0.000 1.050 68 E CB 0.724 30.419 29.700 -0.008 0.000 1.068 68 E HN 0.329 nan 8.360 nan 0.000 0.496 69 Q N 0.414 119.833 119.800 -0.634 0.000 2.425 69 Q HA 0.028 4.367 4.340 -0.000 0.000 0.204 69 Q C 1.550 177.323 176.000 -0.377 0.000 0.933 69 Q CA 0.435 55.751 55.803 -0.811 0.000 0.939 69 Q CB -0.253 27.588 28.738 -1.495 0.000 1.044 69 Q HN 0.105 nan 8.270 nan 0.000 0.513 70 I N 1.835 122.242 120.570 -0.272 0.000 2.361 70 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 70 I C 1.831 177.887 176.117 -0.102 0.000 1.133 70 I CA 1.258 62.461 61.300 -0.161 0.000 1.413 70 I CB -0.372 37.552 38.000 -0.127 0.000 1.073 70 I HN 0.076 nan 8.210 nan 0.000 0.424 71 K N 1.212 121.560 120.400 -0.088 0.000 2.585 71 K HA 0.122 4.442 4.320 -0.000 0.000 0.194 71 K C 0.558 177.153 176.600 -0.010 0.000 1.037 71 K CA 0.527 56.793 56.287 -0.036 0.000 0.964 71 K CB -0.318 32.174 32.500 -0.013 0.000 0.787 71 K HN 0.343 nan 8.250 nan 0.000 0.488 72 A N 1.320 124.127 122.820 -0.022 0.000 2.291 72 A HA 0.302 4.622 4.320 -0.000 0.000 0.311 72 A C 0.479 178.071 177.584 0.014 0.000 1.224 72 A CA -0.742 51.313 52.037 0.031 0.000 0.821 72 A CB 0.895 19.950 19.000 0.092 0.000 1.172 72 A HN 0.036 nan 8.150 nan 0.000 0.494 73 K N 0.899 121.312 120.400 0.023 0.000 1.992 73 K HA 0.024 4.344 4.320 -0.000 0.000 0.210 73 K C 0.982 177.590 176.600 0.015 0.000 1.036 73 K CA 1.657 57.949 56.287 0.008 0.000 0.946 73 K CB -0.399 32.104 32.500 0.004 0.000 0.742 73 K HN 0.776 nan 8.250 nan 0.000 0.442 74 T N -0.846 113.728 114.554 0.033 0.000 2.918 74 T HA 0.175 4.525 4.350 -0.000 0.000 0.283 74 T C 0.601 175.352 174.700 0.085 0.000 1.001 74 T CA -0.668 61.445 62.100 0.022 0.000 1.041 74 T CB 1.255 70.130 68.868 0.012 0.000 1.028 74 T HN 0.103 nan 8.240 nan 0.000 0.511 75 N N 0.270 118.995 118.700 0.040 0.000 2.149 75 N HA -0.145 4.595 4.740 -0.000 0.000 0.188 75 N C 2.029 177.795 175.510 0.427 0.000 1.019 75 N CA 0.997 54.155 53.050 0.181 0.000 0.857 75 N CB -0.255 38.262 38.487 0.050 0.000 0.997 75 N HN 0.636 nan 8.380 nan 0.000 0.426 76 R N 1.286 122.021 120.500 0.392 0.000 2.139 76 R HA -0.162 4.177 4.340 -0.000 0.000 0.243 76 R C 1.365 178.040 176.300 0.625 0.000 1.145 76 R CA 1.444 57.920 56.100 0.626 0.000 0.976 76 R CB 0.051 30.636 30.300 0.476 0.000 0.866 76 R HN 0.424 nan 8.270 nan 0.000 0.449 77 E N -0.460 119.984 120.200 0.408 0.000 2.170 77 E HA -0.074 4.276 4.350 -0.000 0.000 0.191 77 E C 1.757 178.606 176.600 0.414 0.000 0.981 77 E CA 0.509 57.121 56.400 0.353 0.000 0.830 77 E CB 0.181 29.990 29.700 0.182 0.000 0.775 77 E HN 0.212 nan 8.360 nan 0.000 0.470 78 K N 0.463 121.104 120.400 0.400 0.000 2.147 78 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 78 K C 1.953 178.850 176.600 0.495 0.000 1.049 78 K CA 0.817 57.389 56.287 0.475 0.000 0.936 78 K CB -0.217 32.519 32.500 0.393 0.000 0.722 78 K HN 0.108 nan 8.250 nan 0.000 0.446 79 F N 0.901 121.037 119.950 0.310 0.000 2.084 79 F HA -0.210 4.317 4.527 -0.000 0.000 0.296 79 F C 2.056 177.971 175.800 0.192 0.000 1.111 79 F CA 1.347 59.446 58.000 0.166 0.000 1.224 79 F CB -0.573 38.477 39.000 0.084 0.000 0.991 79 F HN -0.053 nan 8.300 nan 0.000 0.471 80 Y N -0.445 119.972 120.300 0.196 0.000 2.128 80 Y HA -0.251 4.299 4.550 -0.000 0.000 0.284 80 Y C 2.322 178.257 175.900 0.057 0.000 1.154 80 Y CA 1.669 59.823 58.100 0.090 0.000 1.149 80 Y CB -0.815 37.744 38.460 0.165 0.000 0.976 80 Y HN 0.158 nan 8.280 nan 0.000 0.505 81 L N -1.087 120.342 121.223 0.344 0.000 2.056 81 L HA -0.227 4.113 4.340 -0.000 0.000 0.207 81 L C 2.201 179.208 176.870 0.229 0.000 1.078 81 L CA 1.683 56.716 54.840 0.322 0.000 0.749 81 L CB -0.994 41.330 42.059 0.442 0.000 0.901 81 L HN 0.320 nan 8.230 nan 0.000 0.433 82 Y N 0.431 120.665 120.300 -0.111 0.000 2.181 82 Y HA -0.239 4.311 4.550 -0.000 0.000 0.288 82 Y C 2.255 177.968 175.900 -0.313 0.000 1.146 82 Y CA 2.254 59.944 58.100 -0.684 0.000 1.164 82 Y CB -0.427 37.303 38.460 -1.216 0.000 0.982 82 Y HN 0.394 nan 8.280 nan 0.000 0.515 83 N N -0.309 118.274 118.700 -0.196 0.000 2.309 83 N HA -0.146 4.594 4.740 -0.000 0.000 0.182 83 N C 1.460 176.851 175.510 -0.198 0.000 1.018 83 N CA 1.095 54.022 53.050 -0.205 0.000 0.876 83 N CB -0.068 38.293 38.487 -0.210 0.000 0.972 83 N HN 0.563 nan 8.380 nan 0.000 0.434 84 E N 0.422 120.563 120.200 -0.097 0.000 2.086 84 E HA -0.036 4.314 4.350 -0.000 0.000 0.190 84 E C 1.595 178.134 176.600 -0.102 0.000 0.975 84 E CA 0.434 56.801 56.400 -0.055 0.000 0.813 84 E CB 0.150 29.880 29.700 0.050 0.000 0.768 84 E HN 0.143 nan 8.360 nan 0.000 0.457 85 L N 1.430 122.622 121.223 -0.051 0.000 2.046 85 L HA -0.155 4.184 4.340 -0.000 0.000 0.208 85 L C 2.559 179.271 176.870 -0.263 0.000 1.077 85 L CA 1.877 56.729 54.840 0.020 0.000 0.747 85 L CB -1.402 40.861 42.059 0.340 0.000 0.896 85 L HN 0.125 nan 8.230 nan 0.000 0.432 86 S N -1.142 114.183 115.700 -0.624 0.000 2.419 86 S HA -0.189 4.281 4.470 -0.000 0.000 0.235 86 S C 2.057 176.031 174.600 -1.044 0.000 1.019 86 S CA 1.002 58.425 58.200 -1.296 0.000 0.982 86 S CB -0.700 61.593 63.200 -1.513 0.000 0.789 86 S HN 0.421 nan 8.310 nan 0.000 0.490 87 L N 1.590 122.457 121.223 -0.593 0.000 2.240 87 L HA -0.009 4.331 4.340 -0.000 0.000 0.211 87 L C 2.642 179.363 176.870 -0.249 0.000 1.106 87 L CA 1.520 56.131 54.840 -0.382 0.000 0.793 87 L CB -0.433 41.489 42.059 -0.229 0.000 0.927 87 L HN 0.631 nan 8.230 nan 0.000 0.446 88 T N -5.827 108.596 114.554 -0.218 0.000 3.023 88 T HA 0.099 4.449 4.350 -0.000 0.000 0.253 88 T C 0.854 175.479 174.700 -0.125 0.000 1.038 88 T CA -0.232 61.794 62.100 -0.123 0.000 0.962 88 T CB -0.242 68.589 68.868 -0.060 0.000 1.018 88 T HN 0.012 nan 8.240 nan 0.000 0.521 89 T N 3.566 118.001 114.554 -0.199 0.000 2.734 89 T HA 0.140 4.490 4.350 -0.000 0.000 0.314 89 T C 1.027 175.617 174.700 -0.183 0.000 1.057 89 T CA -0.229 61.772 62.100 -0.166 0.000 1.047 89 T CB 0.619 69.340 68.868 -0.245 0.000 0.991 89 T HN 0.508 nan 8.240 nan 0.000 0.540 90 E N -0.323 119.698 120.200 -0.299 0.000 2.603 90 E HA 0.048 4.398 4.350 -0.000 0.000 0.211 90 E C -0.825 175.680 176.600 -0.158 0.000 0.995 90 E CA -0.198 56.048 56.400 -0.257 0.000 0.990 90 E CB 0.123 29.630 29.700 -0.322 0.000 1.036 90 E HN 0.785 nan 8.360 nan 0.000 0.475 91 Y N 0.264 120.634 120.300 0.117 0.000 2.360 91 Y HA 0.235 4.785 4.550 -0.000 0.000 0.337 91 Y C 0.632 176.641 175.900 0.181 0.000 1.039 91 Y CA -1.202 57.003 58.100 0.176 0.000 1.109 91 Y CB 0.990 39.633 38.460 0.305 0.000 1.201 91 Y HN 0.015 nan 8.280 nan 0.000 0.458 92 Y N 1.430 121.830 120.300 0.167 0.000 2.716 92 Y HA -0.580 3.970 4.550 -0.000 0.000 0.487 92 Y C 1.281 177.107 175.900 -0.124 0.000 1.036 92 Y CA 2.139 60.221 58.100 -0.031 0.000 3.083 92 Y CB -1.680 36.729 38.460 -0.085 0.000 0.923 92 Y HN 0.696 nan 8.280 nan 0.000 0.569 93 Y N 0.399 120.691 120.300 -0.013 0.000 2.365 93 Y HA -0.159 4.391 4.550 -0.000 0.000 0.287 93 Y C -0.679 175.067 175.900 -0.257 0.000 1.162 93 Y CA 1.922 59.921 58.100 -0.169 0.000 1.260 93 Y CB -1.409 36.901 38.460 -0.251 0.000 0.976 93 Y HN 0.323 nan 8.280 nan 0.000 0.548 94 P HA -0.020 nan 4.420 nan 0.000 0.245 94 P C 0.962 178.192 177.300 -0.117 0.000 1.206 94 P CA 1.131 64.153 63.100 -0.130 0.000 0.781 94 P CB 0.154 31.822 31.700 -0.053 0.000 0.994 95 L N -1.431 119.688 121.223 -0.173 0.000 2.554 95 L HA 0.035 4.374 4.340 -0.000 0.000 0.225 95 L C 2.030 178.786 176.870 -0.190 0.000 1.104 95 L CA 0.195 54.945 54.840 -0.149 0.000 0.866 95 L CB -0.368 41.559 42.059 -0.218 0.000 1.047 95 L HN -0.150 nan 8.230 nan 0.000 0.468 96 Q N 0.549 120.184 119.800 -0.276 0.000 2.156 96 Q HA -0.267 4.073 4.340 -0.000 0.000 0.211 96 Q C 1.790 177.738 176.000 -0.087 0.000 0.995 96 Q CA 1.680 57.349 55.803 -0.223 0.000 0.877 96 Q CB -0.546 28.073 28.738 -0.198 0.000 0.920 96 Q HN 0.571 nan 8.270 nan 0.000 0.416 97 N N -0.032 118.639 118.700 -0.049 0.000 2.058 97 N HA -0.140 4.600 4.740 -0.000 0.000 0.191 97 N C 1.711 177.257 175.510 0.060 0.000 1.037 97 N CA 1.440 54.504 53.050 0.023 0.000 0.848 97 N CB -0.238 38.271 38.487 0.037 0.000 1.021 97 N HN 0.280 nan 8.380 nan 0.000 0.422 98 A N 2.013 124.879 122.820 0.077 0.000 1.927 98 A HA -0.161 4.158 4.320 -0.000 0.000 0.220 98 A C 2.317 179.947 177.584 0.077 0.000 1.185 98 A CA 1.188 53.289 52.037 0.106 0.000 0.639 98 A CB -0.800 18.316 19.000 0.194 0.000 0.820 98 A HN 0.229 nan 8.150 nan 0.000 0.451 99 I N -0.356 120.305 120.570 0.151 0.000 2.142 99 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 99 I C 2.346 178.583 176.117 0.201 0.000 1.078 99 I CA 1.574 63.004 61.300 0.215 0.000 1.343 99 I CB -0.481 37.555 38.000 0.060 0.000 1.046 99 I HN 0.341 nan 8.210 nan 0.000 0.405 100 I N 0.714 121.356 120.570 0.120 0.000 2.145 100 I HA -0.364 3.806 4.170 -0.000 0.000 0.244 100 I C 2.485 178.676 176.117 0.123 0.000 1.075 100 I CA 1.735 63.106 61.300 0.117 0.000 1.332 100 I CB -0.538 37.521 38.000 0.099 0.000 1.033 100 I HN 0.323 nan 8.210 nan 0.000 0.410 101 E N 0.464 120.725 120.200 0.103 0.000 2.007 101 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 101 E C 2.106 178.740 176.600 0.056 0.000 0.999 101 E CA 1.583 58.043 56.400 0.100 0.000 0.811 101 E CB -0.319 29.470 29.700 0.148 0.000 0.762 101 E HN 0.432 nan 8.360 nan 0.000 0.450 102 F N 0.282 120.060 119.950 -0.287 0.000 2.236 102 F HA -0.264 4.263 4.527 -0.000 0.000 0.302 102 F C 1.836 177.563 175.800 -0.121 0.000 1.073 102 F CA 1.231 58.891 58.000 -0.568 0.000 1.336 102 F CB -0.088 38.123 39.000 -1.316 0.000 1.040 102 F HN 0.055 nan 8.300 nan 0.000 0.507 103 Y N 0.625 120.872 120.300 -0.089 0.000 2.529 103 Y HA 0.024 4.574 4.550 -0.000 0.000 0.290 103 Y C 2.241 178.096 175.900 -0.074 0.000 1.177 103 Y CA 1.106 59.152 58.100 -0.091 0.000 1.305 103 Y CB -0.359 38.125 38.460 0.040 0.000 1.047 103 Y HN 0.258 nan 8.280 nan 0.000 0.522 104 T N -5.733 108.874 114.554 0.088 0.000 2.964 104 T HA 0.097 4.446 4.350 -0.000 0.000 0.249 104 T C 1.225 175.989 174.700 0.107 0.000 1.000 104 T CA 0.200 62.360 62.100 0.099 0.000 0.992 104 T CB 0.031 68.931 68.868 0.052 0.000 1.087 104 T HN -0.058 nan 8.240 nan 0.000 0.489 105 E N 0.653 120.837 120.200 -0.026 0.000 2.502 105 E HA 0.236 4.586 4.350 -0.000 0.000 0.194 105 E C -1.061 175.164 176.600 -0.626 0.000 1.062 105 E CA 0.242 56.528 56.400 -0.189 0.000 0.867 105 E CB -0.080 29.572 29.700 -0.080 0.000 0.888 105 E HN 0.695 nan 8.360 nan 0.000 0.510 106 Y N -0.196 119.930 120.300 -0.289 0.000 2.517 106 Y HA 0.130 4.680 4.550 -0.000 0.000 0.346 106 Y C -0.390 175.357 175.900 -0.255 0.000 1.113 106 Y CA -0.959 56.896 58.100 -0.409 0.000 1.295 106 Y CB 0.094 38.100 38.460 -0.757 0.000 1.094 106 Y HN 0.069 nan 8.280 nan 0.000 0.608 107 Y N -1.474 118.761 120.300 -0.108 0.000 2.652 107 Y HA 0.430 4.980 4.550 -0.000 0.000 0.275 107 Y C 1.611 177.491 175.900 -0.033 0.000 1.133 107 Y CA -0.241 57.829 58.100 -0.050 0.000 1.246 107 Y CB -0.012 38.432 38.460 -0.028 0.000 1.334 107 Y HN 0.037 nan 8.280 nan 0.000 0.493 108 K N 0.794 120.821 120.400 -0.622 0.000 2.062 108 K HA -0.040 4.279 4.320 -0.000 0.000 0.205 108 K C 0.669 177.165 176.600 -0.173 0.000 1.051 108 K CA 1.279 57.349 56.287 -0.362 0.000 0.941 108 K CB -0.125 32.063 32.500 -0.519 0.000 0.719 108 K HN 0.238 nan 8.250 nan 0.000 0.440 109 T N 0.598 115.049 114.554 -0.172 0.000 2.751 109 T HA 0.001 4.350 4.350 -0.000 0.000 0.290 109 T C 0.493 175.180 174.700 -0.021 0.000 0.919 109 T CA 0.047 62.115 62.100 -0.055 0.000 1.136 109 T CB -0.011 68.874 68.868 0.028 0.000 0.875 109 T HN 0.226 nan 8.240 nan 0.000 0.532 110 N N 3.239 121.934 118.700 -0.009 0.000 2.461 110 N HA -0.035 4.705 4.740 -0.000 0.000 0.188 110 N C 1.721 177.235 175.510 0.007 0.000 1.134 110 N CA -0.015 53.037 53.050 0.004 0.000 0.878 110 N CB 0.026 38.520 38.487 0.012 0.000 0.972 110 N HN 0.568 nan 8.380 nan 0.000 0.456 111 S N 0.208 115.914 115.700 0.010 0.000 2.603 111 S HA 0.038 4.507 4.470 -0.000 0.000 0.229 111 S C 1.662 176.265 174.600 0.005 0.000 0.972 111 S CA 0.108 58.315 58.200 0.012 0.000 0.935 111 S CB -0.109 63.105 63.200 0.022 0.000 0.769 111 S HN 0.262 nan 8.310 nan 0.000 0.536 112 I N 2.543 123.109 120.570 -0.006 0.000 2.201 112 I HA -0.038 4.132 4.170 -0.000 0.000 0.233 112 I C 1.759 177.868 176.117 -0.013 0.000 1.067 112 I CA 0.960 62.248 61.300 -0.020 0.000 1.354 112 I CB -1.671 36.270 38.000 -0.099 0.000 1.108 112 I HN 0.309 nan 8.210 nan 0.000 0.411 113 N N 1.634 120.328 118.700 -0.010 0.000 2.696 113 N HA -0.210 4.530 4.740 -0.000 0.000 0.196 113 N C 1.479 177.002 175.510 0.021 0.000 1.220 113 N CA 0.436 53.498 53.050 0.020 0.000 0.940 113 N CB -0.361 38.154 38.487 0.046 0.000 0.999 113 N HN 0.539 nan 8.380 nan 0.000 0.447 114 E N 1.164 121.370 120.200 0.011 0.000 2.418 114 E HA -0.116 4.234 4.350 -0.000 0.000 0.197 114 E C 0.798 177.401 176.600 0.004 0.000 1.026 114 E CA 0.809 57.214 56.400 0.009 0.000 0.862 114 E CB 0.275 29.978 29.700 0.006 0.000 0.799 114 E HN 0.251 nan 8.360 nan 0.000 0.518 115 K N -1.442 118.958 120.400 0.000 0.000 2.612 115 K HA 0.036 4.355 4.320 -0.000 0.000 0.199 115 K C 1.243 177.839 176.600 -0.008 0.000 1.520 115 K CA -0.034 56.248 56.287 -0.008 0.000 1.039 115 K CB -0.678 31.807 32.500 -0.025 0.000 1.286 115 K HN 0.007 nan 8.250 nan 0.000 0.622 116 M N 2.655 122.258 119.600 0.004 0.000 2.064 116 M HA 0.048 4.528 4.480 -0.000 0.000 0.260 116 M C 1.019 177.354 176.300 0.058 0.000 1.073 116 M CA 2.118 57.428 55.300 0.018 0.000 1.124 116 M CB -0.579 32.028 32.600 0.012 0.000 1.326 116 M HN 0.197 nan 8.290 nan 0.000 0.410 117 N N -0.142 118.602 118.700 0.073 0.000 2.520 117 N HA -0.097 4.643 4.740 -0.000 0.000 0.185 117 N C 1.230 176.780 175.510 0.067 0.000 1.068 117 N CA 0.651 53.754 53.050 0.087 0.000 0.911 117 N CB -0.087 38.453 38.487 0.088 0.000 0.961 117 N HN 0.260 nan 8.380 nan 0.000 0.446 118 K N 0.127 120.553 120.400 0.043 0.000 2.217 118 K HA -0.009 4.311 4.320 -0.000 0.000 0.202 118 K C 1.583 178.203 176.600 0.032 0.000 1.051 118 K CA 0.435 56.741 56.287 0.031 0.000 0.952 118 K CB -0.228 32.279 32.500 0.011 0.000 0.736 118 K HN 0.227 nan 8.250 nan 0.000 0.453 119 L N 1.472 122.712 121.223 0.029 0.000 2.209 119 L HA 0.012 4.352 4.340 -0.000 0.000 0.207 119 L C 2.036 178.944 176.870 0.063 0.000 1.094 119 L CA 1.694 56.549 54.840 0.024 0.000 0.790 119 L CB -0.395 41.665 42.059 0.002 0.000 0.932 119 L HN 0.044 nan 8.230 nan 0.000 0.447 120 E N 0.077 120.328 120.200 0.084 0.000 2.265 120 E HA -0.208 4.142 4.350 -0.000 0.000 0.196 120 E C 1.459 178.178 176.600 0.199 0.000 0.996 120 E CA 0.855 57.333 56.400 0.130 0.000 0.832 120 E CB -0.065 29.708 29.700 0.121 0.000 0.756 120 E HN 0.652 nan 8.360 nan 0.000 0.491 121 N N 0.799 119.581 118.700 0.137 0.000 2.207 121 N HA -0.095 4.644 4.740 -0.000 0.000 0.182 121 N C 1.627 177.212 175.510 0.124 0.000 1.020 121 N CA 0.904 54.032 53.050 0.130 0.000 0.858 121 N CB -0.189 38.349 38.487 0.084 0.000 0.991 121 N HN 0.237 nan 8.380 nan 0.000 0.427 122 K N 0.049 120.506 120.400 0.094 0.000 2.362 122 K HA -0.116 4.204 4.320 -0.000 0.000 0.200 122 K C 1.691 178.350 176.600 0.098 0.000 1.046 122 K CA 0.554 56.879 56.287 0.063 0.000 0.952 122 K CB -0.144 32.372 32.500 0.027 0.000 0.753 122 K HN 0.188 nan 8.250 nan 0.000 0.466 123 Y N 1.887 122.187 120.300 -0.001 0.000 2.263 123 Y HA -0.079 4.470 4.550 -0.000 0.000 0.292 123 Y C 1.705 177.689 175.900 0.141 0.000 1.130 123 Y CA 1.071 59.183 58.100 0.019 0.000 1.179 123 Y CB 0.172 38.638 38.460 0.010 0.000 0.998 123 Y HN 0.061 nan 8.280 nan 0.000 0.532 124 I N -3.107 117.572 120.570 0.181 0.000 4.018 124 I HA 0.226 4.396 4.170 -0.000 0.000 0.337 124 I C 1.469 177.702 176.117 0.193 0.000 1.327 124 I CA 0.540 61.958 61.300 0.196 0.000 1.100 124 I CB -0.067 38.076 38.000 0.239 0.000 1.025 124 I HN -0.036 nan 8.210 nan 0.000 0.396 125 D N 2.356 122.821 120.400 0.108 0.000 2.097 125 D HA -0.176 4.463 4.640 -0.000 0.000 0.195 125 D C 2.328 178.625 176.300 -0.005 0.000 0.989 125 D CA 2.005 56.056 54.000 0.085 0.000 0.827 125 D CB 0.169 40.989 40.800 0.033 0.000 0.966 125 D HN 0.403 nan 8.370 nan 0.000 0.456 126 A N -0.546 122.142 122.820 -0.220 0.000 1.903 126 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 126 A C 2.133 179.389 177.584 -0.547 0.000 1.191 126 A CA 1.806 53.524 52.037 -0.531 0.000 0.638 126 A CB -1.403 16.819 19.000 -1.297 0.000 0.823 126 A HN 0.480 nan 8.150 nan 0.000 0.451 127 Y N -1.668 118.455 120.300 -0.295 0.000 2.373 127 Y HA -0.126 4.424 4.550 -0.000 0.000 0.293 127 Y C 2.524 178.478 175.900 0.089 0.000 1.129 127 Y CA 1.263 59.252 58.100 -0.185 0.000 1.226 127 Y CB -0.499 37.971 38.460 0.017 0.000 1.000 127 Y HN 0.512 nan 8.280 nan 0.000 0.549 128 H N -0.261 118.938 119.070 0.215 0.000 2.357 128 H HA -0.091 4.465 4.556 -0.000 0.000 0.301 128 H C 2.134 177.578 175.328 0.194 0.000 1.082 128 H CA 1.653 57.848 56.048 0.244 0.000 1.342 128 H CB -0.136 29.723 29.762 0.162 0.000 1.389 128 H HN 0.182 nan 8.280 nan 0.000 0.511 129 V N 0.943 121.028 119.914 0.285 0.000 2.283 129 V HA -0.208 3.912 4.120 -0.000 0.000 0.243 129 V C 2.862 179.083 176.094 0.212 0.000 1.039 129 V CA 1.599 64.019 62.300 0.201 0.000 1.016 129 V CB -0.553 31.334 31.823 0.106 0.000 0.650 129 V HN 0.274 nan 8.190 nan 0.000 0.449 130 I N -0.590 120.068 120.570 0.147 0.000 2.151 130 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 130 I C 2.350 178.685 176.117 0.364 0.000 1.080 130 I CA 1.947 63.350 61.300 0.171 0.000 1.339 130 I CB -0.472 37.539 38.000 0.019 0.000 1.039 130 I HN 0.212 nan 8.210 nan 0.000 0.409 131 F N 0.819 121.017 119.950 0.414 0.000 2.293 131 F HA -0.136 4.391 4.527 -0.000 0.000 0.300 131 F C 2.467 178.574 175.800 0.512 0.000 1.086 131 F CA 1.256 59.518 58.000 0.436 0.000 1.375 131 F CB -0.561 38.501 39.000 0.104 0.000 1.045 131 F HN -0.029 nan 8.300 nan 0.000 0.516 132 K N 0.404 121.109 120.400 0.508 0.000 2.029 132 K HA -0.135 4.185 4.320 -0.000 0.000 0.205 132 K C 2.070 178.809 176.600 0.232 0.000 1.042 132 K CA 1.023 57.520 56.287 0.352 0.000 0.949 132 K CB -0.250 32.448 32.500 0.330 0.000 0.740 132 K HN 0.131 nan 8.250 nan 0.000 0.442 133 E N -0.484 119.827 120.200 0.184 0.000 2.331 133 E HA -0.139 4.211 4.350 -0.000 0.000 0.199 133 E C 1.514 178.106 176.600 -0.012 0.000 1.008 133 E CA 0.917 57.363 56.400 0.077 0.000 0.843 133 E CB -0.014 29.729 29.700 0.071 0.000 0.761 133 E HN 0.510 nan 8.360 nan 0.000 0.507 134 G N 0.464 109.274 108.800 0.016 0.000 2.453 134 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.215 134 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.215 134 G C 1.453 176.041 174.900 -0.519 0.000 1.147 134 G CA 0.137 44.950 45.100 -0.478 0.000 0.802 134 G HN 0.163 nan 8.290 nan 0.000 0.535 135 N N 0.475 119.134 118.700 -0.068 0.000 2.106 135 N HA -0.062 4.678 4.740 -0.000 0.000 0.188 135 N C 2.136 177.609 175.510 -0.063 0.000 1.029 135 N CA 0.694 53.739 53.050 -0.008 0.000 0.848 135 N CB -0.292 38.273 38.487 0.130 0.000 1.007 135 N HN 0.109 nan 8.380 nan 0.000 0.423 136 L N 1.557 122.757 121.223 -0.039 0.000 1.990 136 L HA -0.160 4.179 4.340 -0.000 0.000 0.213 136 L C 1.629 178.449 176.870 -0.083 0.000 1.072 136 L CA 1.457 56.273 54.840 -0.040 0.000 0.755 136 L CB -1.290 40.757 42.059 -0.020 0.000 0.889 136 L HN 0.158 nan 8.230 nan 0.000 0.432 137 N N 0.154 118.771 118.700 -0.138 0.000 2.567 137 N HA 0.004 4.744 4.740 -0.000 0.000 0.195 137 N C 1.173 176.566 175.510 -0.196 0.000 1.242 137 N CA 0.723 53.676 53.050 -0.161 0.000 0.884 137 N CB -0.311 38.060 38.487 -0.194 0.000 1.007 137 N HN 0.383 nan 8.380 nan 0.000 0.450 138 G N 0.400 109.091 108.800 -0.181 0.000 2.309 138 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.286 138 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.286 138 G C 0.791 175.562 174.900 -0.215 0.000 1.002 138 G CA 0.803 45.812 45.100 -0.152 0.000 0.786 138 G HN 0.586 nan 8.290 nan 0.000 0.511 139 E N -1.885 118.048 120.200 -0.445 0.000 2.338 139 E HA 0.117 4.467 4.350 -0.000 0.000 0.197 139 E C 0.855 177.299 176.600 -0.261 0.000 1.007 139 E CA 1.157 57.252 56.400 -0.508 0.000 0.849 139 E CB 0.039 29.148 29.700 -0.986 0.000 0.774 139 E HN 0.913 nan 8.360 nan 0.000 0.506 140 W N -2.230 119.079 121.300 0.015 0.000 2.929 140 W HA 0.306 4.966 4.660 -0.000 0.000 0.363 140 W C -1.112 175.400 176.519 -0.012 0.000 1.168 140 W CA -1.045 56.296 57.345 -0.008 0.000 1.163 140 W CB 0.343 29.792 29.460 -0.017 0.000 1.455 140 W HN -0.362 nan 8.180 nan 0.000 0.568 141 S N 2.138 118.016 115.700 0.297 0.000 2.269 141 S HA 0.545 5.015 4.470 -0.000 0.000 0.194 141 S C -1.073 173.585 174.600 0.096 0.000 1.547 141 S CA -0.525 57.772 58.200 0.161 0.000 1.186 141 S CB -0.759 62.485 63.200 0.072 0.000 1.069 141 S HN 0.361 nan 8.310 nan 0.000 0.473 142 I N 4.972 125.623 120.570 0.135 0.000 2.312 142 I HA 0.315 4.485 4.170 -0.000 0.000 0.290 142 I C 0.904 177.014 176.117 -0.010 0.000 1.008 142 I CA -0.674 60.608 61.300 -0.029 0.000 1.226 142 I CB 0.789 38.704 38.000 -0.141 0.000 1.371 142 I HN 0.684 nan 8.210 nan 0.000 0.468 143 N N 3.591 122.262 118.700 -0.049 0.000 2.409 143 N HA -0.085 4.655 4.740 -0.000 0.000 0.174 143 N C 0.122 175.605 175.510 -0.044 0.000 1.037 143 N CA 0.198 53.232 53.050 -0.028 0.000 0.898 143 N CB 0.068 38.539 38.487 -0.026 0.000 1.010 143 N HN 0.529 nan 8.380 nan 0.000 0.445 144 D N 0.327 120.673 120.400 -0.091 0.000 3.123 144 D HA 0.152 4.791 4.640 -0.000 0.000 0.305 144 D C 0.851 177.059 176.300 -0.154 0.000 1.373 144 D CA -0.713 53.228 54.000 -0.097 0.000 0.889 144 D CB 0.115 40.858 40.800 -0.096 0.000 1.070 144 D HN -0.030 nan 8.370 nan 0.000 0.494 145 V N 0.801 120.625 119.914 -0.150 0.000 2.311 145 V HA -0.389 3.731 4.120 -0.000 0.000 0.256 145 V C 2.135 178.046 176.094 -0.305 0.000 1.077 145 V CA 1.956 64.118 62.300 -0.231 0.000 1.067 145 V CB -0.502 31.233 31.823 -0.147 0.000 0.659 145 V HN 0.472 nan 8.190 nan 0.000 0.451 146 N N 0.013 118.575 118.700 -0.230 0.000 2.142 146 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 146 N C 1.943 177.406 175.510 -0.078 0.000 1.023 146 N CA 1.657 54.619 53.050 -0.147 0.000 0.852 146 N CB -0.312 38.166 38.487 -0.016 0.000 0.998 146 N HN 0.541 nan 8.380 nan 0.000 0.424 147 A N 1.203 123.972 122.820 -0.085 0.000 1.858 147 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 147 A C 2.584 180.119 177.584 -0.081 0.000 1.190 147 A CA 1.344 53.344 52.037 -0.061 0.000 0.617 147 A CB -0.937 18.023 19.000 -0.066 0.000 0.827 147 A HN 0.080 nan 8.150 nan 0.000 0.443 148 V N 0.142 119.949 119.914 -0.178 0.000 2.282 148 V HA -0.276 3.843 4.120 -0.000 0.000 0.249 148 V C 2.821 178.824 176.094 -0.152 0.000 1.057 148 V CA 2.433 64.574 62.300 -0.265 0.000 1.032 148 V CB -0.994 30.427 31.823 -0.670 0.000 0.645 148 V HN 0.574 nan 8.190 nan 0.000 0.447 149 S N -0.459 115.191 115.700 -0.083 0.000 2.365 149 S HA -0.281 4.189 4.470 -0.000 0.000 0.225 149 S C 1.969 176.618 174.600 0.082 0.000 1.039 149 S CA 1.992 60.308 58.200 0.192 0.000 1.033 149 S CB -0.311 62.973 63.200 0.140 0.000 0.887 149 S HN 0.637 nan 8.310 nan 0.000 0.447 150 K N 0.751 121.177 120.400 0.043 0.000 2.025 150 K HA 0.062 4.382 4.320 -0.000 0.000 0.207 150 K C 2.077 178.666 176.600 -0.018 0.000 1.049 150 K CA 1.152 57.467 56.287 0.045 0.000 0.933 150 K CB -0.381 32.159 32.500 0.068 0.000 0.714 150 K HN 0.304 nan 8.250 nan 0.000 0.438 151 I N 1.527 122.086 120.570 -0.017 0.000 2.145 151 I HA -0.354 3.816 4.170 -0.000 0.000 0.244 151 I C 2.625 178.657 176.117 -0.142 0.000 1.075 151 I CA 1.465 62.753 61.300 -0.021 0.000 1.332 151 I CB -0.636 37.406 38.000 0.070 0.000 1.033 151 I HN 0.201 nan 8.210 nan 0.000 0.410 152 A N 0.861 123.547 122.820 -0.224 0.000 1.858 152 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 152 A C 2.600 179.749 177.584 -0.724 0.000 1.190 152 A CA 2.124 53.855 52.037 -0.511 0.000 0.617 152 A CB -1.018 17.772 19.000 -0.349 0.000 0.827 152 A HN 0.454 nan 8.150 nan 0.000 0.443 153 A N 0.174 122.485 122.820 -0.849 0.000 1.892 153 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 153 A C 1.934 179.406 177.584 -0.187 0.000 1.188 153 A CA 2.039 53.736 52.037 -0.567 0.000 0.631 153 A CB -1.012 17.707 19.000 -0.468 0.000 0.822 153 A HN 0.757 nan 8.150 nan 0.000 0.447 154 N N -0.184 118.484 118.700 -0.053 0.000 2.135 154 N HA -0.001 4.739 4.740 -0.000 0.000 0.186 154 N C 2.076 177.547 175.510 -0.065 0.000 1.027 154 N CA 0.961 54.044 53.050 0.056 0.000 0.849 154 N CB -0.297 38.231 38.487 0.068 0.000 1.002 154 N HN 0.485 nan 8.380 nan 0.000 0.425 155 A N 1.159 123.870 122.820 -0.181 0.000 1.873 155 A HA -0.170 4.150 4.320 -0.000 0.000 0.218 155 A C 2.440 179.768 177.584 -0.426 0.000 1.193 155 A CA 1.541 53.379 52.037 -0.332 0.000 0.629 155 A CB -1.092 17.628 19.000 -0.466 0.000 0.826 155 A HN 0.114 nan 8.150 nan 0.000 0.447 156 V N 0.737 120.427 119.914 -0.373 0.000 2.287 156 V HA -0.325 3.795 4.120 -0.000 0.000 0.248 156 V C 2.383 178.394 176.094 -0.138 0.000 1.053 156 V CA 2.341 64.483 62.300 -0.263 0.000 1.027 156 V CB -1.080 30.705 31.823 -0.063 0.000 0.646 156 V HN 0.788 nan 8.190 nan 0.000 0.447 157 N N -0.076 118.628 118.700 0.006 0.000 2.289 157 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 157 N C 1.885 177.306 175.510 -0.148 0.000 1.016 157 N CA 1.066 54.175 53.050 0.099 0.000 0.872 157 N CB -0.179 38.462 38.487 0.256 0.000 0.973 157 N HN 0.520 nan 8.380 nan 0.000 0.433 158 G N 1.409 110.115 108.800 -0.157 0.000 2.433 158 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.216 158 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.216 158 G C 1.485 176.255 174.900 -0.217 0.000 1.186 158 G CA 0.580 45.583 45.100 -0.161 0.000 0.779 158 G HN 0.280 nan 8.290 nan 0.000 0.543 159 I N 0.530 120.977 120.570 -0.205 0.000 2.394 159 I HA -0.125 4.045 4.170 -0.000 0.000 0.251 159 I C 2.661 178.678 176.117 -0.165 0.000 1.136 159 I CA 0.347 61.545 61.300 -0.169 0.000 1.425 159 I CB -0.239 37.626 38.000 -0.224 0.000 1.079 159 I HN 0.027 nan 8.210 nan 0.000 0.425 160 V N 0.500 120.286 119.914 -0.213 0.000 2.379 160 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 160 V C 2.465 178.442 176.094 -0.195 0.000 1.044 160 V CA 2.318 64.492 62.300 -0.211 0.000 1.036 160 V CB -0.790 30.861 31.823 -0.287 0.000 0.664 160 V HN 0.440 nan 8.190 nan 0.000 0.453 161 T N 0.278 114.629 114.554 -0.339 0.000 2.770 161 T HA -0.018 4.332 4.350 -0.000 0.000 0.258 161 T C 1.090 175.544 174.700 -0.410 0.000 1.039 161 T CA 1.182 62.992 62.100 -0.483 0.000 1.143 161 T CB -0.308 68.066 68.868 -0.822 0.000 0.866 161 T HN 0.366 nan 8.240 nan 0.000 0.428 162 F N 2.575 122.526 119.950 0.001 0.000 2.757 162 F HA 0.307 4.834 4.527 -0.000 0.000 0.292 162 F C 1.491 177.294 175.800 0.005 0.000 1.204 162 F CA -0.473 57.528 58.000 0.002 0.000 1.417 162 F CB -1.005 37.985 39.000 -0.017 0.000 1.001 162 F HN 0.197 nan 8.300 nan 0.000 0.508 163 T N -5.794 108.819 114.554 0.097 0.000 3.488 163 T HA 0.088 4.438 4.350 -0.000 0.000 0.312 163 T C 0.075 174.812 174.700 0.060 0.000 0.931 163 T CA -0.232 61.907 62.100 0.066 0.000 0.982 163 T CB -1.115 67.768 68.868 0.025 0.000 1.198 163 T HN 0.157 nan 8.240 nan 0.000 0.545 164 H N 2.448 121.506 119.070 -0.020 0.000 2.966 164 H HA 0.403 4.959 4.556 -0.000 0.000 0.217 164 H C 0.843 176.166 175.328 -0.008 0.000 1.906 164 H CA 0.455 56.485 56.048 -0.029 0.000 1.351 164 H CB -0.008 29.731 29.762 -0.039 0.000 1.722 164 H HN 0.709 nan 8.280 nan 0.000 0.562 165 E N -0.948 119.182 120.200 -0.117 0.000 2.410 165 E HA -0.019 4.331 4.350 -0.000 0.000 0.188 165 E C 0.021 176.570 176.600 -0.085 0.000 0.980 165 E CA -0.285 56.055 56.400 -0.099 0.000 1.513 165 E CB -0.121 29.568 29.700 -0.019 0.000 2.654 165 E HN 0.529 nan 8.360 nan 0.000 1.016 166 Q N 1.279 121.040 119.800 -0.065 0.000 2.180 166 Q HA 0.312 4.652 4.340 -0.000 0.000 0.241 166 Q C -0.149 175.817 176.000 -0.058 0.000 0.970 166 Q CA -0.817 54.958 55.803 -0.047 0.000 0.919 166 Q CB 0.668 29.393 28.738 -0.021 0.000 1.222 166 Q HN 0.134 nan 8.270 nan 0.000 0.482 167 N N 0.271 118.947 118.700 -0.040 0.000 2.236 167 N HA -0.173 4.567 4.740 -0.000 0.000 0.274 167 N C 0.777 176.264 175.510 -0.039 0.000 1.339 167 N CA -0.309 52.719 53.050 -0.037 0.000 0.845 167 N CB 0.316 38.791 38.487 -0.021 0.000 1.091 167 N HN 0.671 nan 8.380 nan 0.000 0.489 168 I N 4.791 125.331 120.570 -0.050 0.000 2.236 168 I HA -0.377 3.793 4.170 -0.000 0.000 0.249 168 I C 1.651 177.752 176.117 -0.027 0.000 1.102 168 I CA 1.625 62.897 61.300 -0.046 0.000 1.365 168 I CB -0.202 37.770 38.000 -0.047 0.000 1.051 168 I HN 0.682 nan 8.210 nan 0.000 0.420 169 N N 0.196 118.885 118.700 -0.018 0.000 2.188 169 N HA -0.218 4.522 4.740 -0.000 0.000 0.184 169 N C 1.837 177.348 175.510 0.000 0.000 1.018 169 N CA 1.398 54.444 53.050 -0.006 0.000 0.858 169 N CB -0.414 38.072 38.487 -0.003 0.000 0.989 169 N HN 0.602 nan 8.380 nan 0.000 0.426 170 E N 1.651 121.850 120.200 -0.002 0.000 2.110 170 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 170 E C 1.676 178.280 176.600 0.008 0.000 0.988 170 E CA 0.647 57.050 56.400 0.006 0.000 0.804 170 E CB 0.201 29.903 29.700 0.002 0.000 0.745 170 E HN 0.249 nan 8.360 nan 0.000 0.458 171 R N 0.504 121.001 120.500 -0.005 0.000 2.082 171 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 171 R C 2.470 178.769 176.300 -0.002 0.000 1.136 171 R CA 1.343 57.437 56.100 -0.010 0.000 0.935 171 R CB -0.668 29.615 30.300 -0.029 0.000 0.842 171 R HN 0.320 nan 8.270 nan 0.000 0.430 172 I N 1.612 122.181 120.570 -0.002 0.000 2.315 172 I HA -0.275 3.895 4.170 -0.000 0.000 0.251 172 I C 2.436 178.580 176.117 0.045 0.000 1.125 172 I CA 1.323 62.632 61.300 0.014 0.000 1.392 172 I CB -0.965 37.044 38.000 0.014 0.000 1.065 172 I HN 0.258 nan 8.210 nan 0.000 0.424 173 K N 1.424 121.849 120.400 0.042 0.000 1.984 173 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 173 K C 2.333 178.981 176.600 0.080 0.000 1.046 173 K CA 1.131 57.454 56.287 0.060 0.000 0.934 173 K CB -0.080 32.447 32.500 0.045 0.000 0.717 173 K HN 0.198 nan 8.250 nan 0.000 0.438 174 L N 0.675 121.937 121.223 0.065 0.000 1.989 174 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 174 L C 2.813 179.754 176.870 0.118 0.000 1.071 174 L CA 1.371 56.259 54.840 0.080 0.000 0.749 174 L CB -0.479 41.609 42.059 0.048 0.000 0.890 174 L HN 0.340 nan 8.230 nan 0.000 0.431 175 M N 0.241 119.892 119.600 0.086 0.000 2.144 175 M HA -0.214 4.266 4.480 -0.000 0.000 0.260 175 M C 1.904 178.310 176.300 0.176 0.000 1.067 175 M CA 1.775 57.142 55.300 0.111 0.000 1.095 175 M CB -0.555 32.059 32.600 0.023 0.000 1.365 175 M HN 0.180 nan 8.290 nan 0.000 0.406 176 N N 0.108 118.907 118.700 0.166 0.000 2.135 176 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 176 N C 1.682 177.335 175.510 0.239 0.000 1.027 176 N CA 1.333 54.530 53.050 0.244 0.000 0.849 176 N CB -0.539 38.096 38.487 0.246 0.000 1.002 176 N HN 0.295 nan 8.380 nan 0.000 0.425 177 K N 0.979 121.497 120.400 0.196 0.000 2.152 177 K HA -0.090 4.230 4.320 -0.000 0.000 0.206 177 K C 1.778 178.479 176.600 0.170 0.000 1.048 177 K CA 0.655 57.047 56.287 0.175 0.000 0.933 177 K CB -0.602 31.985 32.500 0.144 0.000 0.721 177 K HN 0.094 nan 8.250 nan 0.000 0.447 178 F N 0.886 120.878 119.950 0.070 0.000 2.000 178 F HA -0.170 4.357 4.527 -0.000 0.000 0.295 178 F C 1.999 177.860 175.800 0.101 0.000 1.159 178 F CA 2.128 60.165 58.000 0.061 0.000 1.171 178 F CB -1.049 37.950 39.000 -0.002 0.000 0.971 178 F HN 0.058 nan 8.300 nan 0.000 0.479 179 S N 0.855 116.323 115.700 -0.386 0.000 2.390 179 S HA -0.394 4.076 4.470 -0.000 0.000 0.234 179 S C 1.999 176.406 174.600 -0.321 0.000 1.063 179 S CA 1.746 59.726 58.200 -0.368 0.000 1.108 179 S CB -0.936 61.822 63.200 -0.737 0.000 0.975 179 S HN 0.575 nan 8.310 nan 0.000 0.442 180 Q N 0.868 120.536 119.800 -0.220 0.000 1.985 180 Q HA -0.149 4.190 4.340 -0.000 0.000 0.207 180 Q C 2.243 178.243 176.000 0.000 0.000 0.996 180 Q CA 1.793 57.634 55.803 0.064 0.000 0.851 180 Q CB -0.475 28.407 28.738 0.242 0.000 0.921 180 Q HN 0.615 nan 8.270 nan 0.000 0.418 181 I N 0.117 120.681 120.570 -0.011 0.000 2.335 181 I HA -0.271 3.898 4.170 -0.000 0.000 0.251 181 I C 2.237 178.323 176.117 -0.051 0.000 1.129 181 I CA 0.845 62.144 61.300 -0.001 0.000 1.402 181 I CB -0.386 37.654 38.000 0.067 0.000 1.069 181 I HN 0.153 nan 8.210 nan 0.000 0.424 182 F N 1.676 121.398 119.950 -0.380 0.000 2.009 182 F HA -0.160 4.367 4.527 -0.000 0.000 0.293 182 F C 2.295 177.872 175.800 -0.372 0.000 1.156 182 F CA 1.585 59.333 58.000 -0.420 0.000 1.168 182 F CB -0.700 37.909 39.000 -0.651 0.000 0.981 182 F HN -0.185 nan 8.300 nan 0.000 0.475 183 L N 0.432 121.427 121.223 -0.380 0.000 2.034 183 L HA -0.358 3.982 4.340 -0.000 0.000 0.217 183 L C 2.251 178.947 176.870 -0.289 0.000 1.077 183 L CA 2.024 56.578 54.840 -0.477 0.000 0.769 183 L CB -1.206 40.666 42.059 -0.311 0.000 0.890 183 L HN 0.320 nan 8.230 nan 0.000 0.435 184 N N 0.618 119.227 118.700 -0.151 0.000 2.205 184 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 184 N C 1.662 177.087 175.510 -0.143 0.000 1.015 184 N CA 1.448 54.447 53.050 -0.084 0.000 0.862 184 N CB -0.277 38.198 38.487 -0.021 0.000 0.986 184 N HN 0.290 nan 8.380 nan 0.000 0.429 185 G N -0.796 107.863 108.800 -0.235 0.000 2.848 185 G HA2 0.028 3.988 3.960 -0.000 0.000 0.208 185 G HA3 0.028 3.988 3.960 -0.000 0.000 0.208 185 G C 0.924 175.624 174.900 -0.333 0.000 1.152 185 G CA -0.025 44.923 45.100 -0.254 0.000 0.789 185 G HN 0.345 nan 8.290 nan 0.000 0.531 186 L N 1.193 122.184 121.223 -0.387 0.000 2.653 186 L HA 0.293 4.633 4.340 -0.000 0.000 0.231 186 L C 0.688 177.447 176.870 -0.185 0.000 1.153 186 L CA -0.023 54.586 54.840 -0.385 0.000 0.933 186 L CB -0.174 41.542 42.059 -0.573 0.000 1.175 186 L HN 0.341 nan 8.230 nan 0.000 0.473 187 S N 0.000 115.628 115.700 -0.120 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.173 58.200 -0.044 0.000 1.107 187 S CB 0.000 63.213 63.200 0.022 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517