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 2dtz_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 FTXXQNINER 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 0.000 175.536 175.510 0.044 0.000 1.280 2 N CA 0.000 53.072 53.050 0.036 0.000 0.885 2 N CB 0.000 38.506 38.487 0.032 0.000 1.341 3 L N -0.739 120.514 121.223 0.050 0.000 1.967 3 L HA 0.390 4.730 4.340 -0.000 0.000 0.222 3 L C 1.481 178.397 176.870 0.076 0.000 1.189 3 L CA 0.657 55.538 54.840 0.069 0.000 1.303 3 L CB -1.145 40.967 42.059 0.088 0.000 2.607 3 L HN 0.453 nan 8.230 nan 0.000 0.524 4 K N 0.035 120.446 120.400 0.018 0.000 2.155 4 K HA -0.133 4.187 4.320 -0.000 0.000 0.203 4 K C 1.047 177.686 176.600 0.064 0.000 1.052 4 K CA 1.787 58.012 56.287 -0.103 0.000 0.948 4 K CB -0.082 32.056 32.500 -0.604 0.000 0.728 4 K HN 0.732 nan 8.250 nan 0.000 0.448 5 D N 0.415 120.839 120.400 0.040 0.000 2.350 5 D HA -0.023 4.617 4.640 -0.000 0.000 0.213 5 D C 1.848 178.179 176.300 0.051 0.000 1.031 5 D CA 0.495 54.532 54.000 0.060 0.000 0.861 5 D CB 0.538 41.361 40.800 0.038 0.000 0.926 5 D HN 0.301 nan 8.370 nan 0.000 0.520 6 K N 1.411 121.844 120.400 0.055 0.000 2.044 6 K HA -0.041 4.279 4.320 -0.000 0.000 0.204 6 K C 1.978 178.599 176.600 0.036 0.000 1.049 6 K CA 0.417 56.728 56.287 0.040 0.000 0.945 6 K CB -0.820 31.707 32.500 0.044 0.000 0.724 6 K HN -0.039 nan 8.250 nan 0.000 0.440 7 I N 1.444 122.061 120.570 0.078 0.000 2.118 7 I HA -0.263 3.907 4.170 -0.000 0.000 0.241 7 I C 2.591 178.689 176.117 -0.032 0.000 1.070 7 I CA 1.371 62.710 61.300 0.064 0.000 1.327 7 I CB -1.159 36.973 38.000 0.220 0.000 1.034 7 I HN 0.247 nan 8.210 nan 0.000 0.405 8 L N 0.600 121.811 121.223 -0.019 0.000 1.978 8 L HA -0.219 4.121 4.340 -0.000 0.000 0.218 8 L C 2.748 179.579 176.870 -0.066 0.000 1.075 8 L CA 2.080 56.865 54.840 -0.091 0.000 0.767 8 L CB -1.351 40.701 42.059 -0.011 0.000 0.890 8 L HN 0.330 nan 8.230 nan 0.000 0.434 9 G N -0.715 108.069 108.800 -0.028 0.000 2.480 9 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.216 9 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.216 9 G C 1.582 176.448 174.900 -0.057 0.000 1.200 9 G CA 1.028 46.111 45.100 -0.029 0.000 0.782 9 G HN 0.196 nan 8.290 nan 0.000 0.554 10 V N 1.823 121.701 119.914 -0.060 0.000 2.252 10 V HA -0.226 3.894 4.120 -0.000 0.000 0.249 10 V C 3.380 179.379 176.094 -0.158 0.000 1.056 10 V CA 2.347 64.596 62.300 -0.085 0.000 1.022 10 V CB -1.138 30.645 31.823 -0.067 0.000 0.641 10 V HN 0.518 nan 8.190 nan 0.000 0.445 11 A N -0.157 122.539 122.820 -0.207 0.000 1.873 11 A HA -0.327 3.993 4.320 -0.000 0.000 0.218 11 A C 2.364 179.713 177.584 -0.392 0.000 1.193 11 A CA 2.494 54.285 52.037 -0.409 0.000 0.629 11 A CB -0.640 18.153 19.000 -0.345 0.000 0.826 11 A HN 0.562 nan 8.150 nan 0.000 0.447 12 K N -0.702 119.619 120.400 -0.131 0.000 2.074 12 K HA -0.260 4.060 4.320 -0.000 0.000 0.209 12 K C 1.973 178.570 176.600 -0.005 0.000 1.048 12 K CA 1.961 58.254 56.287 0.010 0.000 0.926 12 K CB -0.157 32.342 32.500 -0.001 0.000 0.713 12 K HN 0.358 nan 8.250 nan 0.000 0.444 13 E N 0.925 121.088 120.200 -0.061 0.000 2.106 13 E HA -0.105 4.245 4.350 -0.000 0.000 0.192 13 E C 1.968 178.535 176.600 -0.053 0.000 0.984 13 E CA 1.088 57.459 56.400 -0.048 0.000 0.806 13 E CB -0.140 29.527 29.700 -0.056 0.000 0.750 13 E HN 0.364 nan 8.360 nan 0.000 0.458 14 L N -0.847 120.296 121.223 -0.134 0.000 2.056 14 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 14 L C 2.248 179.093 176.870 -0.042 0.000 1.078 14 L CA 0.952 55.701 54.840 -0.151 0.000 0.749 14 L CB -0.436 41.451 42.059 -0.286 0.000 0.901 14 L HN 0.175 nan 8.230 nan 0.000 0.433 15 F N -0.092 119.893 119.950 0.059 0.000 2.333 15 F HA -0.228 4.299 4.527 -0.000 0.000 0.300 15 F C 2.292 178.148 175.800 0.094 0.000 1.083 15 F CA 0.664 58.740 58.000 0.126 0.000 1.395 15 F CB -0.068 39.085 39.000 0.256 0.000 1.056 15 F HN 0.056 nan 8.300 nan 0.000 0.529 16 I N -0.258 120.434 120.570 0.203 0.000 2.480 16 I HA -0.199 3.971 4.170 -0.000 0.000 0.251 16 I C 2.455 178.609 176.117 0.062 0.000 1.124 16 I CA 0.833 62.196 61.300 0.104 0.000 1.444 16 I CB -0.361 37.664 38.000 0.042 0.000 1.098 16 I HN 0.011 nan 8.210 nan 0.000 0.428 17 K N 1.180 121.607 120.400 0.045 0.000 2.062 17 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 17 K C 1.186 177.807 176.600 0.035 0.000 1.051 17 K CA 1.466 57.766 56.287 0.021 0.000 0.941 17 K CB 0.166 32.665 32.500 -0.002 0.000 0.719 17 K HN 0.305 nan 8.250 nan 0.000 0.440 18 N N -0.388 118.349 118.700 0.062 0.000 2.193 18 N HA 0.119 4.859 4.740 -0.000 0.000 0.210 18 N C 0.238 175.815 175.510 0.111 0.000 1.215 18 N CA 0.754 53.844 53.050 0.066 0.000 0.901 18 N CB 1.473 39.986 38.487 0.043 0.000 1.060 18 N HN 0.354 nan 8.380 nan 0.000 0.508 19 G N 1.026 109.937 108.800 0.185 0.000 2.712 19 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.683 19 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.683 19 G C 0.152 175.246 174.900 0.324 0.000 1.320 19 G CA -0.105 45.128 45.100 0.222 0.000 0.847 19 G HN 0.094 nan 8.290 nan 0.000 0.553 20 Y N 1.399 121.731 120.300 0.053 0.000 2.036 20 Y HA -0.166 4.384 4.550 -0.000 0.000 0.273 20 Y C 2.918 178.862 175.900 0.073 0.000 1.135 20 Y CA 2.849 60.877 58.100 -0.121 0.000 1.106 20 Y CB -0.391 37.813 38.460 -0.427 0.000 0.976 20 Y HN 0.572 nan 8.280 nan 0.000 0.483 21 N N 0.301 118.988 118.700 -0.021 0.000 2.149 21 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 21 N C 1.809 177.280 175.510 -0.065 0.000 1.019 21 N CA 1.511 54.507 53.050 -0.090 0.000 0.857 21 N CB -0.747 37.747 38.487 0.011 0.000 0.997 21 N HN 0.508 nan 8.380 nan 0.000 0.426 22 A N 0.016 122.835 122.820 -0.001 0.000 2.168 22 A HA 0.029 4.349 4.320 -0.000 0.000 0.215 22 A C 0.873 178.455 177.584 -0.003 0.000 1.152 22 A CA 0.622 52.661 52.037 0.003 0.000 0.716 22 A CB -0.159 18.854 19.000 0.022 0.000 0.794 22 A HN 0.129 nan 8.150 nan 0.000 0.465 23 T N 1.794 116.357 114.554 0.015 0.000 2.744 23 T HA 0.456 4.806 4.350 -0.000 0.000 0.291 23 T C 0.180 174.859 174.700 -0.036 0.000 0.957 23 T CA 0.103 62.195 62.100 -0.013 0.000 1.002 23 T CB 0.950 69.807 68.868 -0.019 0.000 0.919 23 T HN 0.454 nan 8.240 nan 0.000 0.468 24 T N -0.511 114.012 114.554 -0.052 0.000 2.945 24 T HA 0.355 4.705 4.350 -0.000 0.000 0.286 24 T C 1.816 176.497 174.700 -0.031 0.000 1.025 24 T CA -0.576 61.505 62.100 -0.033 0.000 1.039 24 T CB 1.306 70.166 68.868 -0.013 0.000 1.068 24 T HN 0.529 nan 8.240 nan 0.000 0.497 25 T N -0.829 113.725 114.554 0.001 0.000 2.788 25 T HA -0.023 4.327 4.350 -0.000 0.000 0.268 25 T C 2.312 177.030 174.700 0.030 0.000 1.044 25 T CA 1.323 63.430 62.100 0.012 0.000 1.139 25 T CB -1.292 67.590 68.868 0.024 0.000 0.867 25 T HN 0.831 nan 8.240 nan 0.000 0.454 26 G N 1.107 109.930 108.800 0.039 0.000 2.476 26 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 26 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 26 G C 1.467 176.375 174.900 0.013 0.000 1.164 26 G CA 0.997 46.120 45.100 0.040 0.000 0.768 26 G HN 0.660 nan 8.290 nan 0.000 0.560 27 E N -0.281 119.910 120.200 -0.014 0.000 2.152 27 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 27 E C 2.476 179.045 176.600 -0.051 0.000 0.983 27 E CA 0.113 56.493 56.400 -0.033 0.000 0.818 27 E CB -0.007 29.663 29.700 -0.050 0.000 0.758 27 E HN 0.310 nan 8.360 nan 0.000 0.467 28 I N 0.902 121.432 120.570 -0.067 0.000 2.058 28 I HA -0.254 3.916 4.170 -0.000 0.000 0.235 28 I C 2.479 178.581 176.117 -0.024 0.000 1.053 28 I CA 0.861 62.111 61.300 -0.085 0.000 1.313 28 I CB -1.449 36.498 38.000 -0.089 0.000 1.039 28 I HN 0.060 nan 8.210 nan 0.000 0.396 29 V N 1.416 121.341 119.914 0.019 0.000 2.217 29 V HA -0.362 3.758 4.120 -0.000 0.000 0.248 29 V C 2.980 179.094 176.094 0.033 0.000 1.050 29 V CA 3.520 65.851 62.300 0.052 0.000 1.007 29 V CB -1.520 30.354 31.823 0.085 0.000 0.639 29 V HN 0.581 nan 8.190 nan 0.000 0.452 30 K N -0.859 119.557 120.400 0.026 0.000 2.444 30 K HA -0.187 4.133 4.320 -0.000 0.000 0.200 30 K C 1.796 178.400 176.600 0.006 0.000 1.045 30 K CA 2.216 58.514 56.287 0.017 0.000 0.934 30 K CB -0.714 31.794 32.500 0.014 0.000 0.756 30 K HN 0.394 nan 8.250 nan 0.000 0.477 31 L N -0.138 121.083 121.223 -0.003 0.000 2.638 31 L HA 0.205 4.545 4.340 -0.000 0.000 0.232 31 L C 1.970 178.836 176.870 -0.007 0.000 1.099 31 L CA 1.379 56.212 54.840 -0.011 0.000 0.883 31 L CB 0.710 42.752 42.059 -0.029 0.000 1.136 31 L HN 0.424 nan 8.230 nan 0.000 0.492 32 S N -2.431 113.271 115.700 0.003 0.000 2.578 32 S HA 0.197 4.667 4.470 -0.000 0.000 0.231 32 S C 0.208 174.823 174.600 0.026 0.000 0.994 32 S CA -0.296 57.912 58.200 0.012 0.000 0.956 32 S CB 0.053 63.264 63.200 0.018 0.000 0.870 32 S HN 0.303 nan 8.310 nan 0.000 0.494 33 E N 0.489 120.704 120.200 0.025 0.000 2.298 33 E HA -0.134 4.216 4.350 -0.000 0.000 0.235 33 E C -0.346 176.279 176.600 0.040 0.000 1.167 33 E CA 0.831 57.247 56.400 0.028 0.000 0.708 33 E CB -1.839 27.875 29.700 0.023 0.000 1.236 33 E HN 0.575 nan 8.360 nan 0.000 0.386 34 S N -1.235 114.495 115.700 0.051 0.000 2.903 34 S HA 0.701 5.171 4.470 -0.000 0.000 0.314 34 S C -0.968 173.674 174.600 0.070 0.000 1.177 34 S CA 0.230 58.471 58.200 0.068 0.000 0.859 34 S CB 2.382 65.641 63.200 0.100 0.000 1.265 34 S HN 0.210 nan 8.310 nan 0.000 0.584 35 S N -0.395 115.357 115.700 0.087 0.000 2.566 35 S HA 0.636 5.106 4.470 -0.000 0.000 0.298 35 S C 1.092 175.780 174.600 0.147 0.000 1.083 35 S CA 0.347 58.599 58.200 0.088 0.000 0.978 35 S CB 1.173 64.404 63.200 0.051 0.000 1.073 35 S HN 1.019 nan 8.310 nan 0.000 0.491 36 K N 2.349 122.840 120.400 0.152 0.000 1.988 36 K HA -0.067 4.253 4.320 -0.000 0.000 0.221 36 K C 2.242 179.042 176.600 0.333 0.000 1.053 36 K CA 2.499 58.946 56.287 0.266 0.000 0.959 36 K CB -2.115 30.497 32.500 0.187 0.000 0.728 36 K HN 1.098 nan 8.250 nan 0.000 0.447 37 G N 1.312 110.167 108.800 0.093 0.000 2.507 37 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.221 37 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.221 37 G C 1.739 176.770 174.900 0.217 0.000 1.119 37 G CA 1.297 46.419 45.100 0.037 0.000 0.751 37 G HN 0.652 nan 8.290 nan 0.000 0.574 38 N N 0.423 119.239 118.700 0.193 0.000 2.142 38 N HA -0.030 4.710 4.740 -0.000 0.000 0.186 38 N C 2.266 177.993 175.510 0.362 0.000 1.023 38 N CA 1.068 54.248 53.050 0.217 0.000 0.852 38 N CB -0.213 38.360 38.487 0.143 0.000 0.998 38 N HN 0.412 nan 8.380 nan 0.000 0.424 39 L N -0.021 121.437 121.223 0.392 0.000 2.046 39 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 39 L C 1.887 179.016 176.870 0.433 0.000 1.077 39 L CA 1.304 56.400 54.840 0.428 0.000 0.747 39 L CB -0.344 41.906 42.059 0.319 0.000 0.896 39 L HN 0.133 nan 8.230 nan 0.000 0.432 40 Y N -1.753 118.693 120.300 0.244 0.000 2.220 40 Y HA -0.277 4.273 4.550 -0.000 0.000 0.291 40 Y C 2.373 178.368 175.900 0.158 0.000 1.129 40 Y CA 1.478 59.699 58.100 0.201 0.000 1.161 40 Y CB -1.151 37.401 38.460 0.154 0.000 0.997 40 Y HN 0.205 nan 8.280 nan 0.000 0.522 41 Y N -0.184 120.245 120.300 0.215 0.000 2.181 41 Y HA -0.330 4.220 4.550 -0.000 0.000 0.284 41 Y C 2.462 178.308 175.900 -0.089 0.000 1.179 41 Y CA 2.120 60.240 58.100 0.034 0.000 1.179 41 Y CB -0.358 38.093 38.460 -0.016 0.000 0.973 41 Y HN 0.182 nan 8.280 nan 0.000 0.519 42 H N -2.478 116.525 119.070 -0.112 0.000 2.557 42 H HA 0.151 4.707 4.556 -0.000 0.000 0.281 42 H C 0.899 175.800 175.328 -0.710 0.000 0.990 42 H CA 1.270 57.006 56.048 -0.520 0.000 1.278 42 H CB 0.041 29.389 29.762 -0.691 0.000 1.451 42 H HN 0.430 nan 8.280 nan 0.000 0.516 43 F N -0.329 119.721 119.950 0.167 0.000 2.789 43 F HA 0.157 4.684 4.527 -0.000 0.000 0.320 43 F C 1.164 176.998 175.800 0.057 0.000 1.079 43 F CA -0.050 58.005 58.000 0.091 0.000 1.205 43 F CB 0.871 39.916 39.000 0.075 0.000 1.046 43 F HN -0.124 nan 8.300 nan 0.000 0.586 44 K N -0.780 119.747 120.400 0.212 0.000 10.858 44 K HA -0.250 4.070 4.320 -0.000 0.000 0.524 44 K C 0.658 177.286 176.600 0.046 0.000 0.393 44 K CA 1.664 58.054 56.287 0.172 0.000 1.936 44 K CB -1.520 31.060 32.500 0.133 0.000 0.765 44 K HN 0.208 nan 8.250 nan 0.000 1.211 45 T N 0.200 114.785 114.554 0.052 0.000 2.888 45 T HA 0.352 4.702 4.350 -0.000 0.000 0.284 45 T C 0.630 175.352 174.700 0.035 0.000 1.017 45 T CA -0.531 61.568 62.100 -0.001 0.000 1.022 45 T CB 1.795 70.704 68.868 0.068 0.000 1.013 45 T HN 0.366 nan 8.240 nan 0.000 0.465 46 K N 1.832 122.246 120.400 0.023 0.000 2.152 46 K HA -0.156 4.164 4.320 -0.000 0.000 0.206 46 K C 1.644 178.428 176.600 0.308 0.000 1.048 46 K CA 2.342 58.713 56.287 0.140 0.000 0.933 46 K CB -0.038 32.545 32.500 0.139 0.000 0.721 46 K HN 0.834 nan 8.250 nan 0.000 0.447 47 E N -0.101 120.286 120.200 0.312 0.000 2.208 47 E HA -0.152 4.198 4.350 -0.000 0.000 0.193 47 E C 1.602 178.346 176.600 0.241 0.000 0.988 47 E CA 1.487 58.113 56.400 0.377 0.000 0.828 47 E CB -0.286 29.451 29.700 0.063 0.000 0.763 47 E HN 0.240 nan 8.360 nan 0.000 0.478 48 N N -0.344 118.451 118.700 0.157 0.000 2.207 48 N HA -0.044 4.695 4.740 -0.000 0.000 0.182 48 N C 1.521 177.093 175.510 0.102 0.000 1.020 48 N CA 0.846 53.969 53.050 0.122 0.000 0.858 48 N CB -0.164 38.402 38.487 0.132 0.000 0.991 48 N HN 0.252 nan 8.380 nan 0.000 0.427 49 L N -0.084 121.189 121.223 0.082 0.000 2.013 49 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 49 L C 1.931 178.768 176.870 -0.055 0.000 1.073 49 L CA 1.725 56.472 54.840 -0.154 0.000 0.753 49 L CB -1.037 40.910 42.059 -0.187 0.000 0.890 49 L HN 0.255 nan 8.230 nan 0.000 0.432 50 F N -0.787 119.130 119.950 -0.054 0.000 2.186 50 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 50 F C 2.017 177.616 175.800 -0.335 0.000 1.090 50 F CA 1.511 59.389 58.000 -0.204 0.000 1.307 50 F CB -0.158 38.579 39.000 -0.438 0.000 1.019 50 F HN 0.075 nan 8.300 nan 0.000 0.489 51 L N 0.385 121.523 121.223 -0.142 0.000 2.056 51 L HA -0.147 4.193 4.340 -0.000 0.000 0.207 51 L C 2.948 179.714 176.870 -0.173 0.000 1.078 51 L CA 1.626 56.359 54.840 -0.179 0.000 0.749 51 L CB -1.427 40.618 42.059 -0.023 0.000 0.901 51 L HN 0.319 nan 8.230 nan 0.000 0.433 52 E N 0.769 120.908 120.200 -0.101 0.000 2.051 52 E HA -0.230 4.120 4.350 -0.000 0.000 0.192 52 E C 1.938 178.464 176.600 -0.122 0.000 0.991 52 E CA 1.733 58.100 56.400 -0.054 0.000 0.799 52 E CB -0.902 28.822 29.700 0.041 0.000 0.748 52 E HN 0.534 nan 8.360 nan 0.000 0.449 53 I N -0.332 120.114 120.570 -0.208 0.000 2.264 53 I HA -0.228 3.942 4.170 -0.000 0.000 0.248 53 I C 2.609 178.564 176.117 -0.270 0.000 1.111 53 I CA 0.986 62.151 61.300 -0.224 0.000 1.382 53 I CB -0.113 37.728 38.000 -0.264 0.000 1.060 53 I HN 0.231 nan 8.210 nan 0.000 0.418 54 L N 0.703 121.680 121.223 -0.410 0.000 2.083 54 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 54 L C 2.168 178.927 176.870 -0.185 0.000 1.083 54 L CA 1.791 56.420 54.840 -0.352 0.000 0.752 54 L CB -0.897 40.918 42.059 -0.406 0.000 0.899 54 L HN 0.272 nan 8.230 nan 0.000 0.433 55 N N -0.775 117.844 118.700 -0.135 0.000 2.270 55 N HA -0.087 4.653 4.740 -0.000 0.000 0.181 55 N C 1.752 177.235 175.510 -0.045 0.000 1.016 55 N CA 0.916 53.922 53.050 -0.074 0.000 0.870 55 N CB 0.105 38.565 38.487 -0.045 0.000 0.979 55 N HN 0.205 nan 8.380 nan 0.000 0.431 56 I N 2.247 122.793 120.570 -0.040 0.000 2.072 56 I HA -0.209 3.961 4.170 -0.000 0.000 0.235 56 I C 2.229 178.366 176.117 0.033 0.000 1.058 56 I CA 1.291 62.592 61.300 0.002 0.000 1.320 56 I CB -1.288 36.721 38.000 0.014 0.000 1.047 56 I HN 0.081 nan 8.210 nan 0.000 0.397 57 E N 1.011 121.242 120.200 0.052 0.000 2.048 57 E HA -0.284 4.066 4.350 -0.000 0.000 0.202 57 E C 2.247 178.914 176.600 0.112 0.000 1.021 57 E CA 2.210 58.699 56.400 0.148 0.000 0.825 57 E CB -0.794 28.964 29.700 0.096 0.000 0.756 57 E HN 0.652 nan 8.360 nan 0.000 0.454 58 E N 1.125 121.313 120.200 -0.020 0.000 2.147 58 E HA -0.235 4.115 4.350 -0.000 0.000 0.199 58 E C 1.990 178.623 176.600 0.056 0.000 1.005 58 E CA 1.872 58.235 56.400 -0.061 0.000 0.810 58 E CB -0.832 28.776 29.700 -0.153 0.000 0.736 58 E HN 0.248 nan 8.360 nan 0.000 0.460 59 S N 0.010 115.723 115.700 0.021 0.000 2.335 59 S HA -0.110 4.360 4.470 -0.000 0.000 0.217 59 S C 1.903 176.485 174.600 -0.030 0.000 1.032 59 S CA 1.308 59.510 58.200 0.003 0.000 0.985 59 S CB -0.176 63.015 63.200 -0.016 0.000 0.896 59 S HN 0.524 nan 8.310 nan 0.000 0.445 60 K N 0.238 120.572 120.400 -0.110 0.000 2.687 60 K HA -0.047 4.273 4.320 -0.000 0.000 0.197 60 K C 1.112 177.461 176.600 -0.418 0.000 1.018 60 K CA 0.244 56.289 56.287 -0.404 0.000 1.035 60 K CB -0.120 31.946 32.500 -0.723 0.000 0.834 60 K HN 0.686 nan 8.250 nan 0.000 0.496 61 W N 0.838 122.013 121.300 -0.208 0.000 3.517 61 W HA -0.104 4.556 4.660 -0.000 0.000 0.234 61 W C 1.541 178.123 176.519 0.106 0.000 0.972 61 W CA 0.014 57.361 57.345 0.003 0.000 2.002 61 W CB 0.135 29.668 29.460 0.121 0.000 1.018 61 W HN 0.039 nan 8.180 nan 0.000 0.712 62 Q N 0.607 120.381 119.800 -0.042 0.000 2.297 62 Q HA -0.180 4.160 4.340 -0.000 0.000 0.208 62 Q C 1.619 177.568 176.000 -0.086 0.000 0.981 62 Q CA 2.137 57.881 55.803 -0.098 0.000 0.876 62 Q CB -0.720 28.028 28.738 0.016 0.000 0.921 62 Q HN 0.424 nan 8.270 nan 0.000 0.446 63 E N 2.206 122.352 120.200 -0.091 0.000 2.057 63 E HA -0.154 4.196 4.350 -0.000 0.000 0.190 63 E C 1.742 178.276 176.600 -0.111 0.000 0.969 63 E CA 0.805 57.148 56.400 -0.095 0.000 0.812 63 E CB -0.723 28.923 29.700 -0.090 0.000 0.777 63 E HN 0.582 nan 8.360 nan 0.000 0.455 64 Q N -1.190 118.540 119.800 -0.116 0.000 2.297 64 Q HA -0.135 4.205 4.340 -0.000 0.000 0.208 64 Q C 2.008 177.966 176.000 -0.070 0.000 0.981 64 Q CA 1.569 57.334 55.803 -0.063 0.000 0.876 64 Q CB -0.228 28.534 28.738 0.039 0.000 0.921 64 Q HN 0.850 nan 8.270 nan 0.000 0.446 65 W N 0.745 121.793 121.300 -0.419 0.000 2.525 65 W HA -0.101 4.559 4.660 -0.000 0.000 0.288 65 W C 2.015 178.402 176.519 -0.220 0.000 1.200 65 W CA 1.372 58.471 57.345 -0.409 0.000 1.349 65 W CB 0.024 29.110 29.460 -0.623 0.000 1.102 65 W HN 0.109 nan 8.180 nan 0.000 0.558 66 K N 1.776 121.981 120.400 -0.325 0.000 2.059 66 K HA -0.255 4.065 4.320 -0.000 0.000 0.212 66 K C 1.778 178.160 176.600 -0.364 0.000 1.050 66 K CA 2.294 58.351 56.287 -0.384 0.000 0.927 66 K CB -1.068 31.315 32.500 -0.195 0.000 0.714 66 K HN 0.381 nan 8.250 nan 0.000 0.447 67 K N 0.217 120.472 120.400 -0.241 0.000 1.967 67 K HA -0.093 4.227 4.320 -0.000 0.000 0.212 67 K C 2.107 178.582 176.600 -0.209 0.000 1.044 67 K CA 1.494 57.672 56.287 -0.182 0.000 0.942 67 K CB -0.141 32.296 32.500 -0.105 0.000 0.726 67 K HN 0.615 nan 8.250 nan 0.000 0.440 68 E N 1.532 121.633 120.200 -0.166 0.000 2.520 68 E HA -0.180 4.170 4.350 -0.000 0.000 0.201 68 E C 1.727 178.172 176.600 -0.259 0.000 1.122 68 E CA 0.401 56.727 56.400 -0.123 0.000 0.896 68 E CB -0.148 29.558 29.700 0.011 0.000 0.891 68 E HN 0.431 nan 8.360 nan 0.000 0.533 69 Q N 0.509 119.964 119.800 -0.575 0.000 2.391 69 Q HA 0.005 4.345 4.340 -0.000 0.000 0.211 69 Q C 1.860 177.581 176.000 -0.465 0.000 0.908 69 Q CA 0.320 55.564 55.803 -0.931 0.000 0.920 69 Q CB -0.058 27.594 28.738 -1.810 0.000 1.056 69 Q HN 0.360 nan 8.270 nan 0.000 0.523 70 I N 0.810 121.188 120.570 -0.319 0.000 2.676 70 I HA -0.111 4.059 4.170 -0.000 0.000 0.259 70 I C 1.458 177.503 176.117 -0.120 0.000 1.194 70 I CA 0.680 61.864 61.300 -0.194 0.000 1.473 70 I CB -0.269 37.636 38.000 -0.158 0.000 1.096 70 I HN 0.051 nan 8.210 nan 0.000 0.443 71 K N 1.960 122.297 120.400 -0.104 0.000 2.699 71 K HA 0.178 4.498 4.320 -0.000 0.000 0.205 71 K C 0.151 176.738 176.600 -0.022 0.000 1.008 71 K CA -0.001 56.256 56.287 -0.049 0.000 1.100 71 K CB -0.130 32.352 32.500 -0.029 0.000 0.878 71 K HN 0.322 nan 8.250 nan 0.000 0.496 72 A N 1.196 123.997 122.820 -0.031 0.000 2.499 72 A HA 0.168 4.488 4.320 -0.000 0.000 0.280 72 A C 0.639 178.220 177.584 -0.004 0.000 1.135 72 A CA -0.911 51.134 52.037 0.012 0.000 0.744 72 A CB 0.837 19.880 19.000 0.072 0.000 1.213 72 A HN 0.236 nan 8.150 nan 0.000 0.434 73 K N 1.344 121.742 120.400 -0.004 0.000 1.985 73 K HA -0.050 4.270 4.320 -0.000 0.000 0.210 73 K C 1.046 177.639 176.600 -0.011 0.000 1.047 73 K CA 1.819 58.096 56.287 -0.016 0.000 0.932 73 K CB -0.822 31.667 32.500 -0.018 0.000 0.716 73 K HN 0.691 nan 8.250 nan 0.000 0.439 74 T N -1.084 113.473 114.554 0.005 0.000 2.816 74 T HA 0.151 4.501 4.350 -0.000 0.000 0.282 74 T C 0.563 175.291 174.700 0.048 0.000 0.993 74 T CA -0.404 61.693 62.100 -0.005 0.000 0.994 74 T CB 1.149 70.013 68.868 -0.007 0.000 1.025 74 T HN 0.195 nan 8.240 nan 0.000 0.529 75 N N -0.452 118.255 118.700 0.012 0.000 2.376 75 N HA 0.068 4.808 4.740 -0.000 0.000 0.177 75 N C 1.925 177.645 175.510 0.351 0.000 1.024 75 N CA 0.246 53.382 53.050 0.143 0.000 0.893 75 N CB -0.245 38.287 38.487 0.075 0.000 0.980 75 N HN 0.673 nan 8.380 nan 0.000 0.439 76 R N 1.426 122.102 120.500 0.293 0.000 2.127 76 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 76 R C 1.262 177.901 176.300 0.566 0.000 1.134 76 R CA 1.429 57.850 56.100 0.536 0.000 0.975 76 R CB 0.029 30.568 30.300 0.399 0.000 0.865 76 R HN 0.351 nan 8.270 nan 0.000 0.447 77 E N 0.060 120.483 120.200 0.372 0.000 2.051 77 E HA -0.116 4.234 4.350 -0.000 0.000 0.189 77 E C 1.918 178.754 176.600 0.393 0.000 0.979 77 E CA 1.060 57.658 56.400 0.330 0.000 0.803 77 E CB 0.116 29.917 29.700 0.169 0.000 0.761 77 E HN 0.309 nan 8.360 nan 0.000 0.451 78 K N 0.299 120.923 120.400 0.373 0.000 2.103 78 K HA -0.185 4.135 4.320 -0.000 0.000 0.207 78 K C 2.011 178.912 176.600 0.502 0.000 1.048 78 K CA 1.061 57.637 56.287 0.482 0.000 0.930 78 K CB -0.257 32.491 32.500 0.414 0.000 0.716 78 K HN 0.066 nan 8.250 nan 0.000 0.444 79 F N 1.188 121.302 119.950 0.275 0.000 2.014 79 F HA -0.247 4.280 4.527 -0.000 0.000 0.295 79 F C 2.106 178.041 175.800 0.225 0.000 1.145 79 F CA 1.276 59.372 58.000 0.159 0.000 1.178 79 F CB -0.918 38.138 39.000 0.093 0.000 0.972 79 F HN -0.060 nan 8.300 nan 0.000 0.476 80 Y N -0.028 120.393 120.300 0.202 0.000 2.062 80 Y HA -0.330 4.220 4.550 -0.000 0.000 0.276 80 Y C 2.437 178.366 175.900 0.048 0.000 1.189 80 Y CA 2.178 60.330 58.100 0.086 0.000 1.130 80 Y CB -1.141 37.415 38.460 0.161 0.000 0.959 80 Y HN 0.219 nan 8.280 nan 0.000 0.499 81 L N -1.106 120.313 121.223 0.327 0.000 1.994 81 L HA -0.246 4.094 4.340 -0.000 0.000 0.208 81 L C 2.225 179.185 176.870 0.149 0.000 1.071 81 L CA 1.850 56.850 54.840 0.268 0.000 0.745 81 L CB -1.231 41.054 42.059 0.377 0.000 0.892 81 L HN 0.332 nan 8.230 nan 0.000 0.431 82 Y N 0.723 120.959 120.300 -0.107 0.000 2.114 82 Y HA -0.319 4.231 4.550 -0.000 0.000 0.282 82 Y C 2.311 178.022 175.900 -0.314 0.000 1.165 82 Y CA 2.390 60.136 58.100 -0.591 0.000 1.148 82 Y CB -0.570 37.243 38.460 -1.078 0.000 0.972 82 Y HN 0.451 nan 8.280 nan 0.000 0.504 83 N N -0.302 118.262 118.700 -0.227 0.000 2.120 83 N HA -0.191 4.549 4.740 -0.000 0.000 0.188 83 N C 1.694 177.067 175.510 -0.228 0.000 1.024 83 N CA 1.335 54.248 53.050 -0.227 0.000 0.852 83 N CB -0.207 38.154 38.487 -0.210 0.000 1.003 83 N HN 0.522 nan 8.380 nan 0.000 0.424 84 E N 1.202 121.331 120.200 -0.119 0.000 2.017 84 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 84 E C 2.176 178.706 176.600 -0.118 0.000 0.997 84 E CA 0.810 57.167 56.400 -0.073 0.000 0.804 84 E CB -0.181 29.533 29.700 0.023 0.000 0.757 84 E HN 0.315 nan 8.360 nan 0.000 0.448 85 L N 1.096 122.266 121.223 -0.087 0.000 2.051 85 L HA -0.255 4.085 4.340 -0.000 0.000 0.214 85 L C 2.580 179.374 176.870 -0.126 0.000 1.076 85 L CA 1.008 55.835 54.840 -0.021 0.000 0.758 85 L CB -0.600 41.514 42.059 0.092 0.000 0.890 85 L HN 0.088 nan 8.230 nan 0.000 0.433 86 S N 0.175 115.644 115.700 -0.385 0.000 2.392 86 S HA -0.210 4.260 4.470 -0.000 0.000 0.232 86 S C 1.915 176.059 174.600 -0.759 0.000 1.041 86 S CA 1.409 59.086 58.200 -0.873 0.000 1.026 86 S CB -0.378 62.154 63.200 -1.113 0.000 0.845 86 S HN 0.350 nan 8.310 nan 0.000 0.465 87 L N 0.993 121.946 121.223 -0.450 0.000 2.376 87 L HA -0.047 4.293 4.340 -0.000 0.000 0.219 87 L C 2.311 179.051 176.870 -0.217 0.000 1.133 87 L CA 1.367 56.016 54.840 -0.318 0.000 0.816 87 L CB -0.522 41.410 42.059 -0.211 0.000 0.933 87 L HN 0.508 nan 8.230 nan 0.000 0.449 88 T N -6.845 107.610 114.554 -0.166 0.000 2.975 88 T HA 0.039 4.389 4.350 -0.000 0.000 0.257 88 T C 0.963 175.636 174.700 -0.045 0.000 1.003 88 T CA 0.022 62.071 62.100 -0.085 0.000 0.932 88 T CB 0.003 68.851 68.868 -0.034 0.000 1.087 88 T HN 0.056 nan 8.240 nan 0.000 0.512 89 T N 2.284 116.818 114.554 -0.034 0.000 2.640 89 T HA 0.076 4.426 4.350 -0.000 0.000 0.316 89 T C 0.833 175.503 174.700 -0.050 0.000 1.036 89 T CA 0.473 62.626 62.100 0.088 0.000 1.009 89 T CB 0.641 69.653 68.868 0.240 0.000 1.017 89 T HN 0.572 nan 8.240 nan 0.000 0.530 90 E N -0.959 119.165 120.200 -0.126 0.000 2.601 90 E HA 0.191 4.541 4.350 -0.000 0.000 0.219 90 E C -0.760 175.538 176.600 -0.504 0.000 0.964 90 E CA -0.160 56.008 56.400 -0.387 0.000 1.050 90 E CB 0.285 29.647 29.700 -0.563 0.000 1.068 90 E HN 0.571 nan 8.360 nan 0.000 0.496 91 Y N 0.206 120.544 120.300 0.064 0.000 2.387 91 Y HA 0.308 4.858 4.550 -0.000 0.000 0.336 91 Y C 0.651 176.552 175.900 0.002 0.000 1.067 91 Y CA -0.951 57.195 58.100 0.076 0.000 1.114 91 Y CB 0.676 39.269 38.460 0.221 0.000 1.208 91 Y HN 0.040 nan 8.280 nan 0.000 0.458 92 Y N 0.511 120.777 120.300 -0.056 0.000 2.801 92 Y HA -0.610 3.940 4.550 -0.000 0.000 0.472 92 Y C 1.444 177.163 175.900 -0.302 0.000 1.151 92 Y CA 1.454 59.400 58.100 -0.258 0.000 2.731 92 Y CB -1.488 36.675 38.460 -0.496 0.000 1.146 92 Y HN 0.575 nan 8.280 nan 0.000 0.611 93 Y N 0.924 120.779 120.300 -0.741 0.000 2.221 93 Y HA -0.292 4.258 4.550 -0.000 0.000 0.280 93 Y C -0.828 174.801 175.900 -0.451 0.000 1.225 93 Y CA 2.219 59.870 58.100 -0.750 0.000 1.191 93 Y CB -1.868 36.225 38.460 -0.612 0.000 0.964 93 Y HN 0.304 nan 8.280 nan 0.000 0.530 94 P HA -0.048 nan 4.420 nan 0.000 0.231 94 P C 0.792 178.031 177.300 -0.101 0.000 1.168 94 P CA 1.200 64.222 63.100 -0.130 0.000 0.779 94 P CB 0.095 31.734 31.700 -0.101 0.000 0.844 95 L N -1.531 119.626 121.223 -0.110 0.000 2.628 95 L HA 0.117 4.457 4.340 -0.000 0.000 0.229 95 L C 2.092 178.945 176.870 -0.028 0.000 1.137 95 L CA 0.097 54.927 54.840 -0.017 0.000 0.909 95 L CB -0.322 41.737 42.059 -0.001 0.000 1.137 95 L HN -0.146 nan 8.230 nan 0.000 0.470 96 Q N 0.668 120.370 119.800 -0.164 0.000 2.045 96 Q HA -0.261 4.079 4.340 -0.000 0.000 0.206 96 Q C 2.074 178.031 176.000 -0.071 0.000 0.991 96 Q CA 1.807 57.502 55.803 -0.180 0.000 0.851 96 Q CB -0.300 28.255 28.738 -0.305 0.000 0.911 96 Q HN 0.359 nan 8.270 nan 0.000 0.418 97 N N -0.794 117.867 118.700 -0.065 0.000 2.091 97 N HA -0.219 4.521 4.740 -0.000 0.000 0.193 97 N C 1.348 176.888 175.510 0.051 0.000 1.021 97 N CA 1.792 54.835 53.050 -0.012 0.000 0.862 97 N CB -0.134 38.352 38.487 -0.001 0.000 1.018 97 N HN 0.337 nan 8.380 nan 0.000 0.429 98 A N 0.665 123.545 122.820 0.100 0.000 1.903 98 A HA 0.072 4.392 4.320 -0.000 0.000 0.213 98 A C 2.352 179.997 177.584 0.102 0.000 1.185 98 A CA 0.453 52.566 52.037 0.128 0.000 0.628 98 A CB -0.452 18.701 19.000 0.255 0.000 0.830 98 A HN 0.293 nan 8.150 nan 0.000 0.446 99 I N 0.427 121.119 120.570 0.205 0.000 2.423 99 I HA -0.242 3.928 4.170 -0.000 0.000 0.254 99 I C 1.978 178.197 176.117 0.170 0.000 1.151 99 I CA 0.655 62.100 61.300 0.242 0.000 1.421 99 I CB -0.312 37.797 38.000 0.181 0.000 1.079 99 I HN 0.267 nan 8.210 nan 0.000 0.431 100 I N 0.737 121.357 120.570 0.084 0.000 2.141 100 I HA -0.216 3.954 4.170 -0.000 0.000 0.236 100 I C 2.469 178.634 176.117 0.080 0.000 1.071 100 I CA 1.538 62.873 61.300 0.057 0.000 1.345 100 I CB -1.411 36.604 38.000 0.025 0.000 1.066 100 I HN 0.268 nan 8.210 nan 0.000 0.406 101 E N 0.500 120.735 120.200 0.058 0.000 2.068 101 E HA -0.308 4.042 4.350 -0.000 0.000 0.207 101 E C 2.179 178.776 176.600 -0.005 0.000 1.032 101 E CA 2.072 58.497 56.400 0.042 0.000 0.839 101 E CB -0.409 29.342 29.700 0.084 0.000 0.758 101 E HN 0.358 nan 8.360 nan 0.000 0.457 102 F N 0.338 120.113 119.950 -0.292 0.000 2.027 102 F HA -0.356 4.171 4.527 -0.000 0.000 0.297 102 F C 2.366 178.089 175.800 -0.129 0.000 1.129 102 F CA 2.101 59.795 58.000 -0.509 0.000 1.195 102 F CB -0.542 37.917 39.000 -0.902 0.000 0.960 102 F HN 0.089 nan 8.300 nan 0.000 0.485 103 Y N 1.092 121.418 120.300 0.045 0.000 2.139 103 Y HA -0.362 4.188 4.550 -0.000 0.000 0.282 103 Y C 2.902 178.754 175.900 -0.080 0.000 1.179 103 Y CA 2.554 60.663 58.100 0.016 0.000 1.161 103 Y CB -0.985 37.500 38.460 0.041 0.000 0.970 103 Y HN 0.329 nan 8.280 nan 0.000 0.511 104 T N -2.277 112.321 114.554 0.074 0.000 2.857 104 T HA -0.181 4.169 4.350 -0.000 0.000 0.266 104 T C 1.708 176.392 174.700 -0.027 0.000 1.048 104 T CA 1.395 63.474 62.100 -0.035 0.000 1.139 104 T CB -0.450 68.390 68.868 -0.047 0.000 0.874 104 T HN 0.516 nan 8.240 nan 0.000 0.455 105 E N -0.943 119.131 120.200 -0.209 0.000 2.512 105 E HA 0.013 4.363 4.350 -0.000 0.000 0.195 105 E C -0.059 176.116 176.600 -0.708 0.000 1.083 105 E CA 0.274 56.414 56.400 -0.433 0.000 0.873 105 E CB 0.141 29.505 29.700 -0.559 0.000 0.897 105 E HN 0.748 nan 8.360 nan 0.000 0.514 106 Y N -2.478 117.654 120.300 -0.280 0.000 2.617 106 Y HA -0.033 4.517 4.550 -0.000 0.000 0.280 106 Y C 1.119 176.854 175.900 -0.275 0.000 1.005 106 Y CA -0.500 57.390 58.100 -0.350 0.000 1.194 106 Y CB -0.400 37.674 38.460 -0.643 0.000 1.405 106 Y HN 0.127 nan 8.280 nan 0.000 0.580 107 Y N 0.593 120.680 120.300 -0.355 0.000 2.365 107 Y HA -0.072 4.478 4.550 -0.000 0.000 0.287 107 Y C 1.856 177.636 175.900 -0.200 0.000 1.162 107 Y CA 1.218 59.061 58.100 -0.429 0.000 1.260 107 Y CB -1.317 36.780 38.460 -0.605 0.000 0.976 107 Y HN -0.018 nan 8.280 nan 0.000 0.548 108 K N 1.447 121.463 120.400 -0.641 0.000 1.965 108 K HA -0.105 4.215 4.320 -0.000 0.000 0.218 108 K C 1.440 177.869 176.600 -0.285 0.000 1.048 108 K CA 1.703 57.640 56.287 -0.583 0.000 0.960 108 K CB -1.966 30.302 32.500 -0.388 0.000 0.732 108 K HN 0.674 nan 8.250 nan 0.000 0.444 109 T N -0.200 114.259 114.554 -0.159 0.000 2.738 109 T HA -0.027 4.323 4.350 -0.000 0.000 0.277 109 T C 0.839 175.480 174.700 -0.098 0.000 0.981 109 T CA 0.364 62.410 62.100 -0.089 0.000 1.211 109 T CB -0.117 68.738 68.868 -0.021 0.000 0.932 109 T HN 0.487 nan 8.240 nan 0.000 0.522 110 N N 3.497 122.145 118.700 -0.086 0.000 2.069 110 N HA -0.213 4.527 4.740 -0.000 0.000 0.191 110 N C 2.514 177.995 175.510 -0.049 0.000 1.031 110 N CA 1.315 54.325 53.050 -0.067 0.000 0.852 110 N CB -0.549 37.908 38.487 -0.050 0.000 1.018 110 N HN 0.898 nan 8.380 nan 0.000 0.423 111 S N 1.952 117.626 115.700 -0.043 0.000 2.427 111 S HA -0.193 4.277 4.470 -0.000 0.000 0.231 111 S C 1.792 176.370 174.600 -0.037 0.000 1.045 111 S CA 1.876 60.055 58.200 -0.034 0.000 1.154 111 S CB -0.805 62.375 63.200 -0.033 0.000 1.093 111 S HN 0.217 nan 8.310 nan 0.000 0.422 112 I N 2.219 122.750 120.570 -0.065 0.000 2.530 112 I HA -0.156 4.014 4.170 -0.000 0.000 0.257 112 I C 2.079 178.173 176.117 -0.037 0.000 1.179 112 I CA 1.431 62.690 61.300 -0.069 0.000 1.440 112 I CB -1.832 36.053 38.000 -0.192 0.000 1.087 112 I HN 0.497 nan 8.210 nan 0.000 0.440 113 N N 1.336 120.001 118.700 -0.057 0.000 2.188 113 N HA -0.182 4.558 4.740 -0.000 0.000 0.184 113 N C 1.986 177.502 175.510 0.011 0.000 1.018 113 N CA 1.802 54.820 53.050 -0.052 0.000 0.858 113 N CB 0.032 38.477 38.487 -0.070 0.000 0.989 113 N HN 0.452 nan 8.380 nan 0.000 0.426 114 E N 0.408 120.613 120.200 0.009 0.000 2.051 114 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 114 E C 2.180 178.803 176.600 0.037 0.000 0.991 114 E CA 2.140 58.555 56.400 0.025 0.000 0.799 114 E CB -1.507 28.200 29.700 0.013 0.000 0.748 114 E HN 0.688 nan 8.360 nan 0.000 0.449 115 K N 0.290 120.711 120.400 0.034 0.000 2.103 115 K HA 0.026 4.346 4.320 -0.000 0.000 0.207 115 K C 2.338 178.975 176.600 0.062 0.000 1.048 115 K CA 1.818 58.129 56.287 0.040 0.000 0.930 115 K CB -0.636 31.886 32.500 0.036 0.000 0.716 115 K HN 0.552 nan 8.250 nan 0.000 0.444 116 M N 0.286 119.945 119.600 0.099 0.000 2.200 116 M HA -0.055 4.425 4.480 -0.000 0.000 0.265 116 M C 2.089 178.477 176.300 0.146 0.000 1.066 116 M CA 1.559 56.949 55.300 0.150 0.000 1.127 116 M CB -0.288 32.460 32.600 0.247 0.000 1.379 116 M HN 0.506 nan 8.290 nan 0.000 0.420 117 N N 0.777 119.557 118.700 0.133 0.000 2.084 117 N HA -0.169 4.571 4.740 -0.000 0.000 0.190 117 N C 2.083 177.638 175.510 0.074 0.000 1.030 117 N CA 1.726 54.848 53.050 0.120 0.000 0.849 117 N CB -0.299 38.248 38.487 0.101 0.000 1.012 117 N HN 0.318 nan 8.380 nan 0.000 0.423 118 K N 2.063 122.496 120.400 0.055 0.000 2.015 118 K HA -0.163 4.157 4.320 -0.000 0.000 0.216 118 K C 1.952 178.568 176.600 0.027 0.000 1.052 118 K CA 1.533 57.841 56.287 0.034 0.000 0.937 118 K CB -1.586 30.929 32.500 0.026 0.000 0.719 118 K HN 0.138 nan 8.250 nan 0.000 0.446 119 L N 0.356 121.593 121.223 0.022 0.000 1.956 119 L HA -0.259 4.081 4.340 -0.000 0.000 0.216 119 L C 2.869 179.736 176.870 -0.005 0.000 1.073 119 L CA 1.750 56.586 54.840 -0.007 0.000 0.762 119 L CB -0.818 41.226 42.059 -0.025 0.000 0.889 119 L HN 0.496 nan 8.230 nan 0.000 0.433 120 E N 0.421 120.637 120.200 0.026 0.000 2.197 120 E HA -0.269 4.081 4.350 -0.000 0.000 0.205 120 E C 1.852 178.478 176.600 0.043 0.000 1.029 120 E CA 1.517 57.940 56.400 0.039 0.000 0.828 120 E CB -0.642 29.102 29.700 0.075 0.000 0.737 120 E HN 0.568 nan 8.360 nan 0.000 0.464 121 N N 0.440 119.164 118.700 0.039 0.000 2.244 121 N HA -0.124 4.616 4.740 -0.000 0.000 0.183 121 N C 2.063 177.600 175.510 0.046 0.000 1.016 121 N CA 1.829 54.901 53.050 0.037 0.000 0.866 121 N CB -0.281 38.219 38.487 0.022 0.000 0.980 121 N HN 0.343 nan 8.380 nan 0.000 0.430 122 K N 0.919 121.339 120.400 0.033 0.000 2.002 122 K HA -0.167 4.153 4.320 -0.000 0.000 0.209 122 K C 2.525 179.168 176.600 0.072 0.000 1.048 122 K CA 1.814 58.126 56.287 0.041 0.000 0.930 122 K CB -2.138 30.370 32.500 0.014 0.000 0.714 122 K HN 0.425 nan 8.250 nan 0.000 0.438 123 Y N 0.843 121.172 120.300 0.050 0.000 2.193 123 Y HA -0.009 4.541 4.550 -0.000 0.000 0.285 123 Y C 2.540 178.578 175.900 0.230 0.000 1.166 123 Y CA 2.066 60.235 58.100 0.117 0.000 1.181 123 Y CB -0.771 37.691 38.460 0.003 0.000 0.976 123 Y HN 0.314 nan 8.280 nan 0.000 0.520 124 I N 0.456 121.143 120.570 0.196 0.000 3.059 124 I HA -0.063 4.107 4.170 -0.000 0.000 0.270 124 I C 2.457 178.732 176.117 0.263 0.000 1.238 124 I CA 0.900 62.359 61.300 0.265 0.000 1.478 124 I CB -1.139 36.965 38.000 0.172 0.000 1.097 124 I HN 0.579 nan 8.210 nan 0.000 0.455 125 D N 1.953 122.460 120.400 0.178 0.000 2.103 125 D HA -0.224 4.416 4.640 -0.000 0.000 0.190 125 D C 2.349 178.766 176.300 0.196 0.000 0.997 125 D CA 1.922 56.035 54.000 0.188 0.000 0.833 125 D CB -0.505 40.370 40.800 0.124 0.000 0.961 125 D HN 0.409 nan 8.370 nan 0.000 0.447 126 A N -0.510 122.351 122.820 0.067 0.000 1.894 126 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 126 A C 2.235 179.729 177.584 -0.150 0.000 1.237 126 A CA 2.333 54.289 52.037 -0.135 0.000 0.660 126 A CB -1.221 17.437 19.000 -0.570 0.000 0.835 126 A HN 0.658 nan 8.150 nan 0.000 0.461 127 Y N -1.267 118.999 120.300 -0.056 0.000 2.145 127 Y HA -0.214 4.336 4.550 -0.000 0.000 0.286 127 Y C 2.510 178.592 175.900 0.304 0.000 1.145 127 Y CA 1.993 60.151 58.100 0.097 0.000 1.148 127 Y CB -0.900 37.731 38.460 0.285 0.000 0.981 127 Y HN 0.670 nan 8.280 nan 0.000 0.507 128 H N -0.270 119.038 119.070 0.396 0.000 2.289 128 H HA -0.187 4.369 4.556 -0.000 0.000 0.296 128 H C 2.194 177.692 175.328 0.284 0.000 1.091 128 H CA 2.405 58.657 56.048 0.340 0.000 1.274 128 H CB -0.599 29.289 29.762 0.211 0.000 1.364 128 H HN 0.065 nan 8.280 nan 0.000 0.490 129 V N 1.001 121.026 119.914 0.184 0.000 2.231 129 V HA -0.331 3.789 4.120 -0.000 0.000 0.248 129 V C 2.591 178.735 176.094 0.083 0.000 1.054 129 V CA 1.953 64.309 62.300 0.094 0.000 1.015 129 V CB -0.678 31.218 31.823 0.122 0.000 0.638 129 V HN 0.453 nan 8.190 nan 0.000 0.444 130 I N -0.447 120.169 120.570 0.077 0.000 2.113 130 I HA -0.269 3.901 4.170 -0.000 0.000 0.242 130 I C 2.422 178.635 176.117 0.160 0.000 1.064 130 I CA 2.081 63.419 61.300 0.064 0.000 1.320 130 I CB -1.560 36.393 38.000 -0.078 0.000 1.028 130 I HN 0.244 nan 8.210 nan 0.000 0.406 131 F N 1.069 121.152 119.950 0.223 0.000 2.146 131 F HA -0.146 4.381 4.527 -0.000 0.000 0.298 131 F C 2.592 178.566 175.800 0.289 0.000 1.096 131 F CA 1.440 59.579 58.000 0.231 0.000 1.275 131 F CB -0.766 38.202 39.000 -0.054 0.000 1.008 131 F HN 0.052 nan 8.300 nan 0.000 0.480 132 K N 0.424 120.947 120.400 0.206 0.000 1.973 132 K HA -0.192 4.128 4.320 -0.000 0.000 0.212 132 K C 2.141 178.818 176.600 0.129 0.000 1.047 132 K CA 1.715 58.053 56.287 0.085 0.000 0.937 132 K CB -0.159 32.290 32.500 -0.084 0.000 0.721 132 K HN 0.023 nan 8.250 nan 0.000 0.440 133 E N -0.137 120.118 120.200 0.092 0.000 2.086 133 E HA -0.198 4.152 4.350 -0.000 0.000 0.200 133 E C 2.040 178.639 176.600 -0.002 0.000 1.012 133 E CA 1.529 57.955 56.400 0.042 0.000 0.812 133 E CB -0.632 29.087 29.700 0.033 0.000 0.743 133 E HN 0.608 nan 8.360 nan 0.000 0.453 134 G N 1.948 110.781 108.800 0.055 0.000 2.440 134 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.218 134 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.218 134 G C 1.541 176.186 174.900 -0.426 0.000 1.154 134 G CA 0.800 45.691 45.100 -0.349 0.000 0.767 134 G HN 0.189 nan 8.290 nan 0.000 0.552 135 N N 0.463 119.203 118.700 0.067 0.000 2.069 135 N HA -0.065 4.675 4.740 -0.000 0.000 0.191 135 N C 2.376 177.869 175.510 -0.028 0.000 1.031 135 N CA 1.012 54.116 53.050 0.090 0.000 0.852 135 N CB -0.314 38.306 38.487 0.222 0.000 1.018 135 N HN 0.316 nan 8.380 nan 0.000 0.423 136 L N 0.840 122.051 121.223 -0.019 0.000 1.970 136 L HA -0.177 4.163 4.340 -0.000 0.000 0.212 136 L C 0.988 177.809 176.870 -0.082 0.000 1.071 136 L CA 1.230 56.050 54.840 -0.034 0.000 0.751 136 L CB -0.703 41.344 42.059 -0.020 0.000 0.889 136 L HN 0.073 nan 8.230 nan 0.000 0.432 137 N N 0.664 119.284 118.700 -0.132 0.000 2.601 137 N HA 0.023 4.763 4.740 -0.000 0.000 0.201 137 N C 1.010 176.396 175.510 -0.205 0.000 1.355 137 N CA 0.763 53.717 53.050 -0.161 0.000 0.880 137 N CB -0.407 37.966 38.487 -0.189 0.000 1.071 137 N HN 0.439 nan 8.380 nan 0.000 0.454 138 G N 0.432 109.124 108.800 -0.180 0.000 2.402 138 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.300 138 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.300 138 G C 0.791 175.545 174.900 -0.243 0.000 0.987 138 G CA 0.616 45.619 45.100 -0.162 0.000 0.881 138 G HN 0.514 nan 8.290 nan 0.000 0.512 139 E N -1.969 117.929 120.200 -0.504 0.000 2.358 139 E HA 0.162 4.512 4.350 -0.000 0.000 0.195 139 E C 0.736 177.107 176.600 -0.382 0.000 1.010 139 E CA 1.011 57.045 56.400 -0.611 0.000 0.856 139 E CB 0.126 29.145 29.700 -1.134 0.000 0.795 139 E HN 0.884 nan 8.360 nan 0.000 0.504 140 W N -2.000 119.311 121.300 0.019 0.000 3.064 140 W HA 0.395 5.055 4.660 -0.000 0.000 0.328 140 W C -1.241 175.281 176.519 0.005 0.000 1.210 140 W CA -1.098 56.253 57.345 0.009 0.000 1.178 140 W CB 0.362 29.831 29.460 0.015 0.000 1.416 140 W HN -0.396 nan 8.180 nan 0.000 0.568 141 S N 1.667 117.549 115.700 0.303 0.000 2.594 141 S HA 0.717 5.187 4.470 -0.000 0.000 0.322 141 S C -1.094 173.584 174.600 0.129 0.000 1.085 141 S CA -0.490 57.822 58.200 0.187 0.000 1.116 141 S CB -0.351 62.904 63.200 0.092 0.000 0.979 141 S HN 0.414 nan 8.310 nan 0.000 0.465 142 I N 5.331 125.979 120.570 0.130 0.000 2.382 142 I HA 0.316 4.486 4.170 -0.000 0.000 0.286 142 I C 0.979 177.092 176.117 -0.006 0.000 1.002 142 I CA -0.639 60.657 61.300 -0.007 0.000 1.135 142 I CB 1.661 39.586 38.000 -0.125 0.000 1.288 142 I HN 0.635 nan 8.210 nan 0.000 0.448 143 N N 3.212 121.894 118.700 -0.029 0.000 2.030 143 N HA -0.154 4.586 4.740 -0.000 0.000 0.194 143 N C 0.315 175.816 175.510 -0.015 0.000 1.074 143 N CA 0.928 53.969 53.050 -0.015 0.000 0.860 143 N CB 0.066 38.539 38.487 -0.024 0.000 1.055 143 N HN 0.563 nan 8.380 nan 0.000 0.429 144 D N 0.646 121.024 120.400 -0.037 0.000 2.393 144 D HA 0.113 4.753 4.640 -0.000 0.000 0.232 144 D C 0.694 176.965 176.300 -0.049 0.000 1.192 144 D CA -0.113 53.874 54.000 -0.023 0.000 0.882 144 D CB 1.223 42.007 40.800 -0.026 0.000 1.038 144 D HN -0.055 nan 8.370 nan 0.000 0.499 145 V N 4.434 124.351 119.914 0.005 0.000 2.283 145 V HA -0.243 3.877 4.120 -0.000 0.000 0.243 145 V C 1.872 178.014 176.094 0.080 0.000 1.039 145 V CA 1.402 63.703 62.300 0.001 0.000 1.016 145 V CB -0.600 31.275 31.823 0.086 0.000 0.650 145 V HN 0.524 nan 8.190 nan 0.000 0.449 146 N N 0.817 119.625 118.700 0.180 0.000 2.184 146 N HA -0.191 4.549 4.740 -0.000 0.000 0.190 146 N C 1.708 177.239 175.510 0.035 0.000 1.011 146 N CA 1.605 54.724 53.050 0.115 0.000 0.867 146 N CB -0.458 38.043 38.487 0.023 0.000 0.993 146 N HN 0.532 nan 8.380 nan 0.000 0.433 147 A N 0.145 122.960 122.820 -0.007 0.000 1.855 147 A HA -0.059 4.261 4.320 -0.000 0.000 0.215 147 A C 2.332 179.876 177.584 -0.067 0.000 1.191 147 A CA 1.328 53.344 52.037 -0.035 0.000 0.613 147 A CB -0.771 18.202 19.000 -0.046 0.000 0.829 147 A HN 0.110 nan 8.150 nan 0.000 0.442 148 V N 0.109 119.928 119.914 -0.158 0.000 2.453 148 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 148 V C 2.745 178.710 176.094 -0.214 0.000 1.048 148 V CA 2.110 64.261 62.300 -0.249 0.000 1.049 148 V CB -0.818 30.652 31.823 -0.588 0.000 0.672 148 V HN 0.546 nan 8.190 nan 0.000 0.457 149 S N -0.299 115.317 115.700 -0.141 0.000 2.365 149 S HA -0.298 4.172 4.470 -0.000 0.000 0.225 149 S C 2.013 176.650 174.600 0.062 0.000 1.039 149 S CA 2.062 60.354 58.200 0.153 0.000 1.033 149 S CB -0.285 63.121 63.200 0.343 0.000 0.887 149 S HN 0.585 nan 8.310 nan 0.000 0.447 150 K N 0.899 121.314 120.400 0.025 0.000 2.001 150 K HA 0.046 4.366 4.320 -0.000 0.000 0.208 150 K C 2.051 178.621 176.600 -0.049 0.000 1.048 150 K CA 1.064 57.349 56.287 -0.003 0.000 0.932 150 K CB -0.288 32.215 32.500 0.005 0.000 0.715 150 K HN 0.263 nan 8.250 nan 0.000 0.437 151 I N 1.194 121.747 120.570 -0.028 0.000 2.145 151 I HA -0.368 3.802 4.170 -0.000 0.000 0.244 151 I C 2.454 178.528 176.117 -0.073 0.000 1.075 151 I CA 1.412 62.711 61.300 -0.003 0.000 1.332 151 I CB -0.548 37.501 38.000 0.082 0.000 1.033 151 I HN 0.296 nan 8.210 nan 0.000 0.410 152 A N 0.961 123.690 122.820 -0.153 0.000 1.834 152 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 152 A C 2.605 179.857 177.584 -0.553 0.000 1.203 152 A CA 2.272 54.079 52.037 -0.383 0.000 0.621 152 A CB -1.254 17.579 19.000 -0.278 0.000 0.841 152 A HN 0.436 nan 8.150 nan 0.000 0.446 153 A N -0.131 122.214 122.820 -0.792 0.000 1.971 153 A HA -0.313 4.007 4.320 -0.000 0.000 0.222 153 A C 1.912 179.418 177.584 -0.130 0.000 1.182 153 A CA 2.245 54.007 52.037 -0.458 0.000 0.649 153 A CB -1.081 17.876 19.000 -0.071 0.000 0.818 153 A HN 0.776 nan 8.150 nan 0.000 0.458 154 N N -0.583 118.042 118.700 -0.125 0.000 2.207 154 N HA 0.063 4.803 4.740 -0.000 0.000 0.182 154 N C 2.044 177.498 175.510 -0.094 0.000 1.020 154 N CA 0.832 53.840 53.050 -0.070 0.000 0.858 154 N CB -0.236 38.222 38.487 -0.049 0.000 0.991 154 N HN 0.494 nan 8.380 nan 0.000 0.427 155 A N 0.940 123.674 122.820 -0.143 0.000 1.877 155 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 155 A C 2.386 179.750 177.584 -0.367 0.000 1.186 155 A CA 1.262 53.169 52.037 -0.218 0.000 0.620 155 A CB -0.887 18.000 19.000 -0.188 0.000 0.822 155 A HN 0.083 nan 8.150 nan 0.000 0.443 156 V N 1.058 120.748 119.914 -0.373 0.000 2.261 156 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 156 V C 2.523 178.516 176.094 -0.168 0.000 1.047 156 V CA 2.236 64.337 62.300 -0.331 0.000 1.015 156 V CB -1.104 30.663 31.823 -0.094 0.000 0.642 156 V HN 0.697 nan 8.190 nan 0.000 0.446 157 N N 1.044 119.726 118.700 -0.030 0.000 2.132 157 N HA -0.169 4.571 4.740 -0.000 0.000 0.191 157 N C 1.819 177.265 175.510 -0.105 0.000 1.015 157 N CA 1.963 55.022 53.050 0.016 0.000 0.864 157 N CB -0.600 37.887 38.487 -0.000 0.000 1.006 157 N HN 0.491 nan 8.380 nan 0.000 0.430 158 G N 0.523 109.287 108.800 -0.060 0.000 2.402 158 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.216 158 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.216 158 G C 1.799 176.722 174.900 0.039 0.000 1.162 158 G CA 0.551 45.706 45.100 0.092 0.000 0.777 158 G HN 0.369 nan 8.290 nan 0.000 0.539 159 I N 0.543 121.045 120.570 -0.113 0.000 2.226 159 I HA -0.168 4.002 4.170 -0.000 0.000 0.245 159 I C 2.774 178.799 176.117 -0.154 0.000 1.100 159 I CA 0.570 61.784 61.300 -0.143 0.000 1.374 159 I CB -0.267 37.568 38.000 -0.276 0.000 1.057 159 I HN 0.024 nan 8.210 nan 0.000 0.413 160 V N 0.740 120.529 119.914 -0.209 0.000 2.295 160 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 160 V C 2.618 178.561 176.094 -0.251 0.000 1.049 160 V CA 2.580 64.737 62.300 -0.238 0.000 1.024 160 V CB -1.213 30.441 31.823 -0.282 0.000 0.648 160 V HN 0.651 nan 8.190 nan 0.000 0.447 161 T N -2.721 111.615 114.554 -0.364 0.000 3.054 161 T HA 0.044 4.394 4.350 -0.000 0.000 0.259 161 T C 1.061 175.396 174.700 -0.610 0.000 1.092 161 T CA 0.565 62.343 62.100 -0.537 0.000 1.121 161 T CB -0.345 68.073 68.868 -0.750 0.000 0.912 161 T HN 0.399 nan 8.240 nan 0.000 0.489 162 F N 2.243 122.142 119.950 -0.085 0.000 2.684 162 F HA 0.440 4.967 4.527 -0.000 0.000 0.298 162 F C 0.607 176.367 175.800 -0.067 0.000 1.120 162 F CA -0.804 57.153 58.000 -0.071 0.000 1.332 162 F CB 0.362 39.320 39.000 -0.071 0.000 0.986 162 F HN 0.106 nan 8.300 nan 0.000 0.524 167 N N 0.696 119.385 118.700 -0.018 0.000 2.500 167 N HA 0.289 5.029 4.740 -0.000 0.000 0.291 167 N C 0.302 175.799 175.510 -0.022 0.000 1.092 167 N CA -0.021 53.019 53.050 -0.017 0.000 0.890 167 N CB 1.109 39.591 38.487 -0.010 0.000 1.466 167 N HN 0.617 nan 8.380 nan 0.000 0.507 168 I N 3.310 123.864 120.570 -0.027 0.000 2.761 168 I HA -0.239 3.930 4.170 -0.000 0.000 0.266 168 I C 0.959 177.062 176.117 -0.025 0.000 1.239 168 I CA 0.965 62.245 61.300 -0.034 0.000 1.451 168 I CB -0.023 37.955 38.000 -0.038 0.000 1.096 168 I HN 0.610 nan 8.210 nan 0.000 0.465 169 N N 0.322 119.014 118.700 -0.014 0.000 2.336 169 N HA -0.106 4.634 4.740 -0.000 0.000 0.177 169 N C 1.693 177.202 175.510 -0.001 0.000 1.018 169 N CA 0.697 53.744 53.050 -0.006 0.000 0.878 169 N CB -0.091 38.395 38.487 -0.001 0.000 0.997 169 N HN 0.301 nan 8.380 nan 0.000 0.433 170 E N 1.550 121.748 120.200 -0.003 0.000 2.051 170 E HA -0.096 4.254 4.350 -0.000 0.000 0.192 170 E C 1.992 178.591 176.600 -0.001 0.000 0.991 170 E CA 0.746 57.148 56.400 0.003 0.000 0.799 170 E CB -0.097 29.604 29.700 0.001 0.000 0.748 170 E HN 0.267 nan 8.360 nan 0.000 0.449 171 R N 0.281 120.771 120.500 -0.016 0.000 2.115 171 R HA -0.149 4.191 4.340 -0.000 0.000 0.239 171 R C 2.582 178.868 176.300 -0.024 0.000 1.133 171 R CA 1.824 57.905 56.100 -0.031 0.000 0.935 171 R CB -0.548 29.720 30.300 -0.054 0.000 0.853 171 R HN 0.198 nan 8.270 nan 0.000 0.433 172 I N 0.652 121.211 120.570 -0.020 0.000 2.335 172 I HA -0.318 3.852 4.170 -0.000 0.000 0.251 172 I C 2.551 178.686 176.117 0.031 0.000 1.129 172 I CA 1.252 62.550 61.300 -0.003 0.000 1.402 172 I CB -0.293 37.707 38.000 -0.000 0.000 1.069 172 I HN 0.221 nan 8.210 nan 0.000 0.424 173 K N 1.311 121.730 120.400 0.031 0.000 1.973 173 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 173 K C 2.204 178.846 176.600 0.069 0.000 1.045 173 K CA 1.500 57.818 56.287 0.051 0.000 0.937 173 K CB -0.204 32.320 32.500 0.039 0.000 0.721 173 K HN 0.189 nan 8.250 nan 0.000 0.438 174 L N 0.684 121.939 121.223 0.053 0.000 2.051 174 L HA -0.257 4.083 4.340 -0.000 0.000 0.214 174 L C 2.726 179.657 176.870 0.100 0.000 1.076 174 L CA 1.237 56.117 54.840 0.067 0.000 0.758 174 L CB -0.468 41.611 42.059 0.034 0.000 0.890 174 L HN 0.327 nan 8.230 nan 0.000 0.433 175 M N 0.285 119.925 119.600 0.066 0.000 2.086 175 M HA -0.217 4.263 4.480 -0.000 0.000 0.261 175 M C 1.844 178.249 176.300 0.175 0.000 1.067 175 M CA 1.946 57.296 55.300 0.082 0.000 1.116 175 M CB -0.651 31.948 32.600 -0.002 0.000 1.348 175 M HN 0.207 nan 8.290 nan 0.000 0.407 176 N N -0.837 117.963 118.700 0.166 0.000 2.188 176 N HA -0.162 4.578 4.740 -0.000 0.000 0.184 176 N C 1.625 177.274 175.510 0.233 0.000 1.018 176 N CA 0.605 53.804 53.050 0.247 0.000 0.858 176 N CB -0.122 38.535 38.487 0.283 0.000 0.989 176 N HN 0.158 nan 8.380 nan 0.000 0.426 177 K N 1.359 121.874 120.400 0.191 0.000 2.063 177 K HA -0.143 4.177 4.320 -0.000 0.000 0.208 177 K C 1.702 178.397 176.600 0.159 0.000 1.048 177 K CA 1.083 57.470 56.287 0.166 0.000 0.928 177 K CB -0.590 31.993 32.500 0.138 0.000 0.713 177 K HN 0.151 nan 8.250 nan 0.000 0.442 178 F N 1.598 121.582 119.950 0.057 0.000 2.031 178 F HA -0.230 4.297 4.527 -0.000 0.000 0.295 178 F C 2.177 178.023 175.800 0.076 0.000 1.133 178 F CA 2.247 60.281 58.000 0.056 0.000 1.188 178 F CB -0.851 38.150 39.000 0.001 0.000 0.974 178 F HN 0.003 nan 8.300 nan 0.000 0.473 179 S N 0.275 115.868 115.700 -0.178 0.000 2.389 179 S HA -0.385 4.085 4.470 -0.000 0.000 0.231 179 S C 2.007 176.402 174.600 -0.342 0.000 1.052 179 S CA 1.795 59.771 58.200 -0.374 0.000 1.053 179 S CB -0.823 62.015 63.200 -0.604 0.000 0.886 179 S HN 0.666 nan 8.310 nan 0.000 0.456 180 Q N 0.722 120.386 119.800 -0.226 0.000 2.016 180 Q HA -0.082 4.257 4.340 -0.000 0.000 0.200 180 Q C 2.212 178.216 176.000 0.008 0.000 0.978 180 Q CA 1.345 57.158 55.803 0.017 0.000 0.833 180 Q CB -0.259 28.622 28.738 0.239 0.000 0.895 180 Q HN 0.547 nan 8.270 nan 0.000 0.427 181 I N 0.455 121.016 120.570 -0.016 0.000 2.118 181 I HA -0.317 3.853 4.170 -0.000 0.000 0.241 181 I C 2.296 178.370 176.117 -0.071 0.000 1.070 181 I CA 1.514 62.800 61.300 -0.022 0.000 1.327 181 I CB -0.505 37.495 38.000 0.000 0.000 1.034 181 I HN 0.260 nan 8.210 nan 0.000 0.405 182 F N 1.543 121.283 119.950 -0.350 0.000 2.025 182 F HA -0.283 4.244 4.527 -0.000 0.000 0.297 182 F C 2.352 178.023 175.800 -0.214 0.000 1.132 182 F CA 1.886 59.679 58.000 -0.344 0.000 1.191 182 F CB -0.488 38.174 39.000 -0.562 0.000 0.963 182 F HN -0.116 nan 8.300 nan 0.000 0.481 183 L N 0.051 121.247 121.223 -0.045 0.000 2.042 183 L HA -0.306 4.034 4.340 -0.000 0.000 0.210 183 L C 2.203 179.025 176.870 -0.081 0.000 1.076 183 L CA 1.829 56.608 54.840 -0.102 0.000 0.749 183 L CB -0.913 41.191 42.059 0.076 0.000 0.893 183 L HN 0.312 nan 8.230 nan 0.000 0.432 184 N N 0.195 118.878 118.700 -0.028 0.000 2.609 184 N HA -0.096 4.644 4.740 -0.000 0.000 0.190 184 N C 1.356 176.820 175.510 -0.075 0.000 1.157 184 N CA 0.834 53.879 53.050 -0.009 0.000 0.918 184 N CB 0.293 38.796 38.487 0.027 0.000 0.978 184 N HN 0.363 nan 8.380 nan 0.000 0.448 185 G N -0.268 108.423 108.800 -0.182 0.000 2.848 185 G HA2 0.103 4.063 3.960 -0.000 0.000 0.213 185 G HA3 0.103 4.063 3.960 -0.000 0.000 0.213 185 G C 1.570 176.297 174.900 -0.289 0.000 1.101 185 G CA -0.223 44.740 45.100 -0.229 0.000 0.778 185 G HN 0.167 nan 8.290 nan 0.000 0.536 186 L N 0.469 121.481 121.223 -0.351 0.000 2.093 186 L HA 0.105 4.445 4.340 -0.000 0.000 0.208 186 L C 1.206 177.979 176.870 -0.161 0.000 1.085 186 L CA 0.757 55.389 54.840 -0.347 0.000 0.755 186 L CB -0.332 41.470 42.059 -0.427 0.000 0.904 186 L HN 0.103 nan 8.230 nan 0.000 0.435 187 S N 0.000 115.661 115.700 -0.065 0.000 2.498 187 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 187 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 187 S CB 0.000 63.247 63.200 0.078 0.000 0.593 187 S HN 0.000 nan 8.310 nan 0.000 0.517