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 2otl_1_N DATA FIRST_RESID 1 DATA SEQUENCE ATGPRYKVPM RRRREARTDY HQRLRLLKSG KPRLVARKSN KHVRAQLVTL DATA SEQUENCE GPNGDDTLAS AHSSDLAEYG WEAPTGNMPS AYLTGLLAGL RAQEAGVEEA DATA SEQUENCE VLDIGLNSPT PGSKVFAIQE GAIDAGLDIP HNDDVLADWQ RTRGAHIAEY DATA SEQUENCE DEQLEEPLYS GDFDAADLPE HFDELRETLL DGDIEL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.380 177.584 -0.340 0.000 1.274 1 A CA 0.000 51.775 52.037 -0.436 0.000 0.836 1 A CB 0.000 18.553 19.000 -0.746 0.000 0.831 2 T N 0.042 114.343 114.554 -0.422 0.000 2.894 2 T HA 0.448 4.798 4.350 0.000 0.000 0.258 2 T C 0.960 175.638 174.700 -0.038 0.000 1.043 2 T CA 1.777 63.786 62.100 -0.153 0.000 1.141 2 T CB 0.033 68.879 68.868 -0.037 0.000 0.873 2 T HN 1.478 nan 8.240 nan 0.000 0.449 3 G N -0.014 108.799 108.800 0.021 0.000 2.490 3 G HA2 0.420 4.380 3.960 0.000 0.000 0.308 3 G HA3 0.420 4.380 3.960 0.000 0.000 0.308 3 G C -2.350 172.595 174.900 0.075 0.000 1.286 3 G CA -0.713 44.413 45.100 0.042 0.000 0.825 3 G HN -0.164 nan 8.290 nan 0.000 0.479 4 P HA -0.010 nan 4.420 nan 0.000 0.216 4 P C 1.743 179.079 177.300 0.061 0.000 1.150 4 P CA 0.910 64.039 63.100 0.049 0.000 0.837 4 P CB 0.166 31.884 31.700 0.030 0.000 0.786 5 R N -2.400 118.140 120.500 0.067 0.000 2.193 5 R HA -0.004 4.336 4.340 0.000 0.000 0.213 5 R C 0.761 177.096 176.300 0.058 0.000 1.055 5 R CA -0.051 56.079 56.100 0.049 0.000 0.995 5 R CB -0.631 29.689 30.300 0.034 0.000 0.893 5 R HN 0.256 nan 8.270 nan 0.000 0.459 6 Y N 2.732 123.030 120.300 -0.004 0.000 2.810 6 Y HA -0.136 4.414 4.550 0.000 0.000 0.332 6 Y C 0.286 176.183 175.900 -0.005 0.000 1.243 6 Y CA 0.202 58.300 58.100 -0.003 0.000 1.537 6 Y CB 0.346 38.804 38.460 -0.002 0.000 1.265 6 Y HN -0.258 nan 8.280 nan 0.000 0.572 7 K N 5.176 125.303 120.400 -0.454 0.000 2.281 7 K HA 0.429 4.749 4.320 0.000 0.000 0.272 7 K C -1.823 174.675 176.600 -0.171 0.000 1.048 7 K CA -0.478 55.667 56.287 -0.236 0.000 0.898 7 K CB 0.579 32.941 32.500 -0.230 0.000 1.128 7 K HN 0.443 nan 8.250 nan 0.000 0.460 8 V N 7.612 127.563 119.914 0.062 0.000 2.432 8 V HA 0.318 4.438 4.120 0.000 0.000 0.275 8 V C -1.847 174.268 176.094 0.036 0.000 1.043 8 V CA -1.761 60.618 62.300 0.132 0.000 0.925 8 V CB 0.905 32.814 31.823 0.145 0.000 0.985 8 V HN 0.837 nan 8.190 nan 0.000 0.466 9 P HA 0.122 nan 4.420 nan 0.000 0.270 9 P C 0.126 177.422 177.300 -0.006 0.000 1.227 9 P CA -0.161 62.940 63.100 0.002 0.000 0.788 9 P CB 0.376 32.093 31.700 0.028 0.000 0.926 10 M N 0.993 120.566 119.600 -0.045 0.000 2.250 10 M HA 0.043 4.523 4.480 0.000 0.000 0.325 10 M C 1.993 178.309 176.300 0.025 0.000 1.084 10 M CA 0.379 55.644 55.300 -0.057 0.000 1.161 10 M CB 0.211 32.687 32.600 -0.206 0.000 1.481 10 M HN 0.391 nan 8.290 nan 0.000 0.449 11 R N 1.446 121.967 120.500 0.035 0.000 2.115 11 R HA -0.174 4.166 4.340 0.000 0.000 0.239 11 R C 1.671 178.022 176.300 0.086 0.000 1.133 11 R CA 2.064 58.198 56.100 0.055 0.000 0.935 11 R CB -0.065 30.263 30.300 0.046 0.000 0.853 11 R HN 0.594 nan 8.270 nan 0.000 0.433 12 R N -0.287 120.298 120.500 0.141 0.000 2.357 12 R HA -0.096 4.244 4.340 0.000 0.000 0.202 12 R C 1.969 178.364 176.300 0.159 0.000 1.047 12 R CA 0.618 56.803 56.100 0.142 0.000 1.034 12 R CB -0.056 30.325 30.300 0.136 0.000 0.875 12 R HN 0.084 nan 8.270 nan 0.000 0.473 13 R N 0.994 121.604 120.500 0.184 0.000 2.146 13 R HA 0.088 4.429 4.340 0.000 0.000 0.206 13 R C 1.811 178.162 176.300 0.086 0.000 1.049 13 R CA 0.911 57.102 56.100 0.151 0.000 1.029 13 R CB 0.095 30.484 30.300 0.147 0.000 0.949 13 R HN 0.002 nan 8.270 nan 0.000 0.471 14 R N 0.487 121.031 120.500 0.073 0.000 2.075 14 R HA -0.044 4.296 4.340 0.000 0.000 0.232 14 R C 1.561 177.888 176.300 0.046 0.000 1.126 14 R CA 1.749 57.882 56.100 0.055 0.000 0.963 14 R CB -0.207 30.123 30.300 0.051 0.000 0.858 14 R HN 0.354 nan 8.270 nan 0.000 0.435 15 E N 0.490 120.717 120.200 0.045 0.000 2.516 15 E HA 0.040 4.390 4.350 0.000 0.000 0.199 15 E C 0.367 176.982 176.600 0.025 0.000 1.069 15 E CA 0.344 56.763 56.400 0.032 0.000 0.876 15 E CB 0.186 29.903 29.700 0.029 0.000 0.843 15 E HN 0.347 nan 8.360 nan 0.000 0.530 16 A N 1.354 124.194 122.820 0.033 0.000 2.745 16 A HA -0.315 4.005 4.320 0.000 0.000 0.296 16 A C 1.188 178.774 177.584 0.004 0.000 1.500 16 A CA 1.310 53.361 52.037 0.023 0.000 0.766 16 A CB -1.653 17.359 19.000 0.020 0.000 1.030 16 A HN 0.384 nan 8.150 nan 0.000 0.489 17 R N -1.342 119.155 120.500 -0.004 0.000 2.250 17 R HA 0.113 4.453 4.340 0.000 0.000 0.194 17 R C -0.034 176.218 176.300 -0.080 0.000 0.927 17 R CA 1.109 57.189 56.100 -0.032 0.000 1.052 17 R CB 0.447 30.732 30.300 -0.024 0.000 1.055 17 R HN 0.496 nan 8.270 nan 0.000 0.537 18 T N 0.789 115.271 114.554 -0.121 0.000 2.812 18 T HA 0.114 4.464 4.350 0.000 0.000 0.282 18 T C -1.168 173.358 174.700 -0.290 0.000 0.990 18 T CA -0.685 61.242 62.100 -0.288 0.000 0.960 18 T CB 2.241 70.764 68.868 -0.575 0.000 0.948 18 T HN -0.080 nan 8.240 nan 0.000 0.438 19 D N 2.035 122.297 120.400 -0.230 0.000 2.411 19 D HA 0.147 4.787 4.640 0.000 0.000 0.225 19 D C 0.238 176.437 176.300 -0.168 0.000 1.156 19 D CA -0.368 53.568 54.000 -0.107 0.000 0.874 19 D CB 0.433 41.211 40.800 -0.037 0.000 1.034 19 D HN 0.531 nan 8.370 nan 0.000 0.502 20 Y N 2.090 122.358 120.300 -0.054 0.000 2.293 20 Y HA -0.165 4.385 4.550 0.000 0.000 0.291 20 Y C 2.351 178.168 175.900 -0.139 0.000 1.137 20 Y CA 0.930 58.959 58.100 -0.117 0.000 1.202 20 Y CB 0.089 38.440 38.460 -0.181 0.000 0.990 20 Y HN 0.596 nan 8.280 nan 0.000 0.537 21 H N -0.504 118.643 119.070 0.129 0.000 2.357 21 H HA -0.174 4.382 4.556 0.000 0.000 0.301 21 H C 2.102 177.455 175.328 0.042 0.000 1.082 21 H CA 1.726 57.820 56.048 0.075 0.000 1.342 21 H CB -0.234 29.560 29.762 0.054 0.000 1.389 21 H HN 0.444 nan 8.280 nan 0.000 0.511 22 Q N 0.921 120.798 119.800 0.128 0.000 2.123 22 Q HA -0.114 4.226 4.340 0.000 0.000 0.199 22 Q C 2.463 178.478 176.000 0.025 0.000 0.966 22 Q CA 0.902 56.742 55.803 0.061 0.000 0.845 22 Q CB 0.209 28.964 28.738 0.028 0.000 0.907 22 Q HN 0.243 nan 8.270 nan 0.000 0.439 23 R N -0.067 120.427 120.500 -0.009 0.000 2.096 23 R HA -0.166 4.175 4.340 0.000 0.000 0.235 23 R C 2.226 178.537 176.300 0.017 0.000 1.127 23 R CA 1.225 57.306 56.100 -0.032 0.000 0.968 23 R CB -0.237 29.994 30.300 -0.115 0.000 0.861 23 R HN 0.340 nan 8.270 nan 0.000 0.440 24 L N 0.948 122.201 121.223 0.050 0.000 2.027 24 L HA -0.071 4.269 4.340 0.000 0.000 0.206 24 L C 2.130 179.029 176.870 0.048 0.000 1.074 24 L CA 1.761 56.635 54.840 0.056 0.000 0.745 24 L CB -0.442 41.660 42.059 0.071 0.000 0.898 24 L HN 0.034 nan 8.230 nan 0.000 0.433 25 R N -1.160 119.373 120.500 0.055 0.000 2.081 25 R HA -0.145 4.195 4.340 0.000 0.000 0.235 25 R C 2.114 178.432 176.300 0.030 0.000 1.131 25 R CA 1.372 57.498 56.100 0.044 0.000 0.960 25 R CB -0.537 29.792 30.300 0.049 0.000 0.856 25 R HN 0.262 nan 8.270 nan 0.000 0.436 26 L N 0.595 121.833 121.223 0.024 0.000 1.994 26 L HA -0.143 4.197 4.340 0.000 0.000 0.208 26 L C 1.961 178.838 176.870 0.013 0.000 1.071 26 L CA 1.708 56.557 54.840 0.015 0.000 0.745 26 L CB -0.746 41.314 42.059 0.003 0.000 0.892 26 L HN 0.225 nan 8.230 nan 0.000 0.431 27 L N -1.113 120.118 121.223 0.014 0.000 2.265 27 L HA -0.226 4.114 4.340 0.000 0.000 0.215 27 L C 2.390 179.269 176.870 0.015 0.000 1.117 27 L CA 0.793 55.641 54.840 0.014 0.000 0.782 27 L CB -0.576 41.493 42.059 0.017 0.000 0.914 27 L HN 0.286 nan 8.230 nan 0.000 0.441 28 K N 0.297 120.708 120.400 0.018 0.000 2.152 28 K HA -0.177 4.143 4.320 0.000 0.000 0.206 28 K C 2.328 178.935 176.600 0.012 0.000 1.048 28 K CA 1.729 58.026 56.287 0.016 0.000 0.933 28 K CB -0.223 32.289 32.500 0.019 0.000 0.721 28 K HN 0.420 nan 8.250 nan 0.000 0.447 29 S N -0.365 115.342 115.700 0.011 0.000 2.442 29 S HA -0.087 4.383 4.470 0.000 0.000 0.236 29 S C 1.702 176.307 174.600 0.007 0.000 1.007 29 S CA 1.104 59.309 58.200 0.009 0.000 0.965 29 S CB -0.405 62.801 63.200 0.010 0.000 0.773 29 S HN 0.502 nan 8.310 nan 0.000 0.504 30 G N 0.837 109.641 108.800 0.007 0.000 2.205 30 G HA2 -0.294 3.666 3.960 0.000 0.000 0.261 30 G HA3 -0.294 3.666 3.960 0.000 0.000 0.261 30 G C 0.099 175.001 174.900 0.004 0.000 0.980 30 G CA 0.581 45.684 45.100 0.006 0.000 0.632 30 G HN 0.643 nan 8.290 nan 0.000 0.533 31 K N 0.768 121.171 120.400 0.005 0.000 2.098 31 K HA 0.516 4.836 4.320 0.000 0.000 0.244 31 K C -2.397 174.204 176.600 0.002 0.000 1.014 31 K CA -1.751 54.539 56.287 0.004 0.000 0.917 31 K CB 0.638 33.142 32.500 0.006 0.000 1.072 31 K HN 0.024 nan 8.250 nan 0.000 0.477 32 P HA 0.179 nan 4.420 nan 0.000 0.278 32 P C -0.982 176.316 177.300 -0.003 0.000 1.238 32 P CA -0.277 62.821 63.100 -0.003 0.000 0.794 32 P CB 0.705 32.403 31.700 -0.005 0.000 0.955 33 R N 1.485 121.980 120.500 -0.007 0.000 2.404 33 R HA 0.410 4.750 4.340 0.000 0.000 0.291 33 R C -0.408 175.883 176.300 -0.014 0.000 1.025 33 R CA -0.885 55.210 56.100 -0.009 0.000 0.991 33 R CB 0.516 30.807 30.300 -0.014 0.000 1.053 33 R HN 0.369 nan 8.270 nan 0.000 0.479 34 L N 4.292 125.508 121.223 -0.012 0.000 2.315 34 L HA 0.227 4.567 4.340 0.000 0.000 0.278 34 L C -0.895 175.959 176.870 -0.027 0.000 1.088 34 L CA -0.275 54.553 54.840 -0.019 0.000 0.899 34 L CB 1.166 43.217 42.059 -0.013 0.000 1.277 34 L HN 0.295 nan 8.230 nan 0.000 0.431 35 V N 5.516 125.408 119.914 -0.035 0.000 2.403 35 V HA 0.351 4.472 4.120 0.000 0.000 0.265 35 V C 0.939 176.999 176.094 -0.056 0.000 1.034 35 V CA 0.170 62.443 62.300 -0.046 0.000 1.036 35 V CB 0.198 31.992 31.823 -0.048 0.000 1.032 35 V HN 0.881 nan 8.190 nan 0.000 0.478 36 A N 7.825 130.609 122.820 -0.060 0.000 2.294 36 A HA 0.739 5.059 4.320 0.000 0.000 0.316 36 A C 0.102 177.638 177.584 -0.080 0.000 1.359 36 A CA -0.605 51.389 52.037 -0.071 0.000 0.956 36 A CB 0.163 19.119 19.000 -0.073 0.000 1.155 36 A HN 0.648 nan 8.150 nan 0.000 0.544 37 R N 1.764 122.213 120.500 -0.086 0.000 2.854 37 R HA 0.653 4.994 4.340 0.000 0.000 0.271 37 R C -0.582 175.669 176.300 -0.082 0.000 0.996 37 R CA -0.477 55.572 56.100 -0.085 0.000 0.961 37 R CB 1.948 32.196 30.300 -0.087 0.000 1.182 37 R HN 0.792 nan 8.270 nan 0.000 0.479 38 K N -0.187 120.176 120.400 -0.062 0.000 2.378 38 K HA 0.631 4.951 4.320 0.000 0.000 0.244 38 K C -0.553 176.038 176.600 -0.015 0.000 1.039 38 K CA -0.707 55.557 56.287 -0.038 0.000 0.863 38 K CB 2.287 34.768 32.500 -0.032 0.000 1.326 38 K HN 0.504 nan 8.250 nan 0.000 0.460 39 S N -0.814 114.895 115.700 0.016 0.000 2.643 39 S HA 0.237 4.707 4.470 0.000 0.000 0.270 39 S C -0.274 174.342 174.600 0.027 0.000 1.166 39 S CA -0.631 57.592 58.200 0.038 0.000 0.815 39 S CB 1.011 64.271 63.200 0.100 0.000 1.139 39 S HN 0.640 nan 8.310 nan 0.000 0.472 40 N N 1.341 120.052 118.700 0.019 0.000 2.106 40 N HA 0.067 4.807 4.740 0.000 0.000 0.188 40 N C 0.958 176.447 175.510 -0.035 0.000 1.029 40 N CA 1.252 54.301 53.050 -0.002 0.000 0.848 40 N CB -0.181 38.305 38.487 -0.002 0.000 1.007 40 N HN 0.526 nan 8.380 nan 0.000 0.423 41 K N -0.838 119.515 120.400 -0.078 0.000 2.367 41 K HA 0.121 4.441 4.320 0.000 0.000 0.194 41 K C -0.019 176.313 176.600 -0.447 0.000 1.027 41 K CA 0.240 56.376 56.287 -0.253 0.000 1.075 41 K CB 0.478 32.783 32.500 -0.324 0.000 0.845 41 K HN 0.249 nan 8.250 nan 0.000 0.529 42 H N -1.210 117.905 119.070 0.075 0.000 2.931 42 H HA 0.463 5.019 4.556 0.000 0.000 0.331 42 H C -1.128 174.216 175.328 0.027 0.000 1.273 42 H CA -0.830 55.284 56.048 0.110 0.000 1.171 42 H CB 2.022 31.961 29.762 0.294 0.000 1.898 42 H HN -0.343 nan 8.280 nan 0.000 0.562 43 V N 1.285 121.290 119.914 0.151 0.000 2.737 43 V HA 0.244 4.364 4.120 0.000 0.000 0.298 43 V C -0.465 175.541 176.094 -0.148 0.000 1.163 43 V CA -0.690 61.603 62.300 -0.011 0.000 0.925 43 V CB 2.743 34.576 31.823 0.017 0.000 1.037 43 V HN 0.629 nan 8.190 nan 0.000 0.433 44 R N 3.528 123.888 120.500 -0.233 0.000 2.664 44 R HA 0.894 5.234 4.340 0.000 0.000 0.286 44 R C -0.626 175.586 176.300 -0.146 0.000 0.967 44 R CA -0.171 55.758 56.100 -0.285 0.000 0.933 44 R CB 1.961 32.029 30.300 -0.387 0.000 1.146 44 R HN 0.875 nan 8.270 nan 0.000 0.468 45 A N 4.099 126.853 122.820 -0.111 0.000 2.375 45 A HA 0.369 4.689 4.320 0.000 0.000 0.291 45 A C -1.235 176.313 177.584 -0.061 0.000 1.160 45 A CA -0.707 51.284 52.037 -0.077 0.000 0.747 45 A CB 1.280 20.239 19.000 -0.068 0.000 1.170 45 A HN 0.769 nan 8.150 nan 0.000 0.458 46 Q N 1.344 121.110 119.800 -0.056 0.000 2.301 46 Q HA 0.593 4.933 4.340 0.000 0.000 0.267 46 Q C -1.122 174.857 176.000 -0.035 0.000 1.035 46 Q CA -0.853 54.925 55.803 -0.042 0.000 0.856 46 Q CB 2.480 31.193 28.738 -0.041 0.000 1.337 46 Q HN 0.556 nan 8.270 nan 0.000 0.450 47 L N 2.839 124.046 121.223 -0.027 0.000 2.337 47 L HA 0.428 4.768 4.340 0.000 0.000 0.269 47 L C -0.962 175.897 176.870 -0.018 0.000 1.018 47 L CA -0.371 54.455 54.840 -0.022 0.000 0.876 47 L CB 1.288 43.335 42.059 -0.020 0.000 1.236 47 L HN 0.468 nan 8.230 nan 0.000 0.436 48 V N 2.541 122.444 119.914 -0.018 0.000 2.716 48 V HA 0.644 4.764 4.120 0.000 0.000 0.304 48 V C 0.469 176.556 176.094 -0.010 0.000 1.053 48 V CA -0.399 61.892 62.300 -0.015 0.000 0.984 48 V CB 1.995 33.806 31.823 -0.019 0.000 1.021 48 V HN 0.702 nan 8.190 nan 0.000 0.467 49 T N 2.593 117.142 114.554 -0.007 0.000 2.883 49 T HA 0.597 4.947 4.350 0.000 0.000 0.296 49 T C -1.066 173.633 174.700 -0.002 0.000 1.117 49 T CA -0.445 61.652 62.100 -0.004 0.000 1.006 49 T CB 1.666 70.532 68.868 -0.003 0.000 1.191 49 T HN 0.328 nan 8.240 nan 0.000 0.508 50 L N 1.877 123.101 121.223 0.001 0.000 2.371 50 L HA 0.712 5.052 4.340 0.000 0.000 0.272 50 L C 0.685 177.558 176.870 0.004 0.000 1.124 50 L CA 0.495 55.337 54.840 0.004 0.000 0.816 50 L CB 0.873 42.935 42.059 0.007 0.000 1.129 50 L HN 0.818 nan 8.230 nan 0.000 0.448 51 G N 2.661 111.464 108.800 0.006 0.000 2.659 51 G HA2 0.526 4.486 3.960 0.000 0.000 0.296 51 G HA3 0.526 4.486 3.960 0.000 0.000 0.296 51 G C -2.319 172.585 174.900 0.007 0.000 1.369 51 G CA -0.813 44.290 45.100 0.005 0.000 0.937 51 G HN 0.461 nan 8.290 nan 0.000 0.485 52 P HA -0.124 nan 4.420 nan 0.000 0.217 52 P C 1.015 178.319 177.300 0.006 0.000 1.151 52 P CA 1.271 64.374 63.100 0.005 0.000 0.849 52 P CB 0.302 32.004 31.700 0.004 0.000 0.787 53 N N -1.987 116.717 118.700 0.006 0.000 2.171 53 N HA 0.262 5.002 4.740 0.000 0.000 0.212 53 N C 0.869 176.385 175.510 0.010 0.000 1.184 53 N CA 0.602 53.657 53.050 0.007 0.000 0.888 53 N CB 1.697 40.187 38.487 0.006 0.000 1.038 53 N HN 0.172 nan 8.380 nan 0.000 0.517 54 G N 0.499 109.306 108.800 0.011 0.000 2.352 54 G HA2 -0.051 3.909 3.960 0.000 0.000 0.283 54 G HA3 -0.051 3.909 3.960 0.000 0.000 0.283 54 G C -2.143 172.762 174.900 0.009 0.000 1.308 54 G CA -0.705 44.402 45.100 0.013 0.000 0.892 54 G HN -0.089 nan 8.290 nan 0.000 0.504 55 D N 0.784 121.187 120.400 0.006 0.000 2.304 55 D HA 0.516 5.156 4.640 0.000 0.000 0.247 55 D C -0.669 175.630 176.300 -0.001 0.000 1.089 55 D CA 0.196 54.196 54.000 0.000 0.000 0.910 55 D CB 1.362 42.159 40.800 -0.006 0.000 1.199 55 D HN 0.228 nan 8.370 nan 0.000 0.426 56 D N 0.487 120.886 120.400 -0.002 0.000 2.308 56 D HA 0.248 4.889 4.640 0.000 0.000 0.242 56 D C -0.487 175.810 176.300 -0.005 0.000 1.059 56 D CA -0.219 53.779 54.000 -0.003 0.000 0.830 56 D CB 1.484 42.283 40.800 -0.001 0.000 1.161 56 D HN 0.033 nan 8.370 nan 0.000 0.494 57 T N 2.913 117.463 114.554 -0.006 0.000 2.749 57 T HA 0.221 4.571 4.350 0.000 0.000 0.287 57 T C 1.363 176.059 174.700 -0.006 0.000 0.970 57 T CA -0.363 61.733 62.100 -0.008 0.000 0.980 57 T CB 0.982 69.845 68.868 -0.009 0.000 0.924 57 T HN 0.104 nan 8.240 nan 0.000 0.456 58 L N 2.403 123.622 121.223 -0.007 0.000 2.463 58 L HA 0.555 4.895 4.340 0.000 0.000 0.219 58 L C 1.068 177.935 176.870 -0.005 0.000 1.088 58 L CA 0.340 55.177 54.840 -0.005 0.000 0.849 58 L CB -0.004 42.052 42.059 -0.005 0.000 1.012 58 L HN 0.707 nan 8.230 nan 0.000 0.468 59 A N -0.975 121.840 122.820 -0.008 0.000 2.540 59 A HA 0.746 5.066 4.320 0.000 0.000 0.297 59 A C -0.596 176.982 177.584 -0.011 0.000 1.056 59 A CA -0.111 51.921 52.037 -0.008 0.000 0.700 59 A CB 1.190 20.184 19.000 -0.011 0.000 1.280 59 A HN 0.009 nan 8.150 nan 0.000 0.398 60 S N 0.230 115.926 115.700 -0.005 0.000 2.638 60 S HA 0.982 5.452 4.470 0.000 0.000 0.274 60 S C -0.559 174.043 174.600 0.004 0.000 1.157 60 S CA -0.230 57.965 58.200 -0.008 0.000 0.826 60 S CB 1.785 64.981 63.200 -0.006 0.000 1.139 60 S HN 2.489 nan 8.310 nan 0.000 0.474 61 A N 1.093 123.913 122.820 -0.001 0.000 2.517 61 A HA 0.737 5.058 4.320 0.000 0.000 0.297 61 A C -1.585 176.019 177.584 0.033 0.000 1.050 61 A CA -0.505 51.546 52.037 0.023 0.000 0.694 61 A CB 1.316 20.315 19.000 -0.002 0.000 1.277 61 A HN 0.945 nan 8.150 nan 0.000 0.400 62 H N 1.448 120.500 119.070 -0.031 0.000 2.538 62 H HA 0.467 5.023 4.556 0.000 0.000 0.353 62 H C 1.299 176.601 175.328 -0.043 0.000 1.109 62 H CA 0.094 56.109 56.048 -0.055 0.000 1.192 62 H CB 2.363 32.066 29.762 -0.097 0.000 1.555 62 H HN 0.748 nan 8.280 nan 0.000 0.518 63 S N 2.042 117.969 115.700 0.379 0.000 2.440 63 S HA -0.197 4.273 4.470 0.000 0.000 0.238 63 S C 1.817 176.547 174.600 0.216 0.000 1.010 63 S CA 1.324 59.676 58.200 0.254 0.000 0.972 63 S CB -0.293 63.089 63.200 0.302 0.000 0.774 63 S HN 0.596 nan 8.310 nan 0.000 0.501 64 S N 2.852 118.560 115.700 0.013 0.000 2.387 64 S HA -0.127 4.343 4.470 0.000 0.000 0.226 64 S C 1.196 175.757 174.600 -0.065 0.000 1.026 64 S CA 0.848 58.946 58.200 -0.170 0.000 0.972 64 S CB -0.923 61.837 63.200 -0.734 0.000 0.814 64 S HN 0.802 nan 8.310 nan 0.000 0.477 65 D N 0.559 120.927 120.400 -0.053 0.000 2.344 65 D HA 0.170 4.810 4.640 0.000 0.000 0.242 65 D C 1.192 177.552 176.300 0.101 0.000 1.159 65 D CA -0.190 53.810 54.000 0.001 0.000 0.859 65 D CB -0.054 40.747 40.800 0.002 0.000 0.925 65 D HN 0.314 nan 8.370 nan 0.000 0.510 66 L N 0.305 121.603 121.223 0.124 0.000 2.249 66 L HA 0.322 4.662 4.340 0.000 0.000 0.207 66 L C 2.233 179.264 176.870 0.269 0.000 1.090 66 L CA 0.917 55.864 54.840 0.178 0.000 0.802 66 L CB -0.646 41.398 42.059 -0.025 0.000 0.947 66 L HN 0.169 nan 8.230 nan 0.000 0.453 67 A N -0.959 121.993 122.820 0.221 0.000 1.972 67 A HA -0.251 4.069 4.320 0.000 0.000 0.219 67 A C 2.202 179.843 177.584 0.096 0.000 1.169 67 A CA 1.555 53.713 52.037 0.202 0.000 0.635 67 A CB -0.635 18.437 19.000 0.119 0.000 0.810 67 A HN 0.544 nan 8.150 nan 0.000 0.446 68 E N -1.702 118.482 120.200 -0.027 0.000 2.396 68 E HA -0.198 4.152 4.350 0.000 0.000 0.200 68 E C 0.562 176.931 176.600 -0.386 0.000 1.023 68 E CA 1.029 57.286 56.400 -0.239 0.000 0.857 68 E CB -0.132 29.337 29.700 -0.385 0.000 0.775 68 E HN 0.848 nan 8.360 nan 0.000 0.525 69 Y N -2.303 118.059 120.300 0.102 0.000 2.500 69 Y HA 0.311 4.861 4.550 0.000 0.000 0.246 69 Y C 1.394 177.394 175.900 0.167 0.000 1.146 69 Y CA 0.043 58.210 58.100 0.111 0.000 1.230 69 Y CB 1.861 40.376 38.460 0.091 0.000 1.214 69 Y HN 0.165 nan 8.280 nan 0.000 0.526 70 G N -1.418 107.566 108.800 0.306 0.000 2.797 70 G HA2 -0.227 3.733 3.960 0.000 0.000 0.195 70 G HA3 -0.227 3.733 3.960 0.000 0.000 0.195 70 G C -0.114 175.044 174.900 0.430 0.000 1.026 70 G CA -0.665 44.639 45.100 0.339 0.000 0.759 70 G HN 0.222 nan 8.290 nan 0.000 0.475 71 W N 2.708 124.098 121.300 0.150 0.000 2.549 71 W HA 0.220 4.880 4.660 0.000 0.000 0.343 71 W C 0.836 177.295 176.519 -0.099 0.000 1.278 71 W CA 1.381 58.678 57.345 -0.080 0.000 1.277 71 W CB 0.358 29.775 29.460 -0.073 0.000 1.249 71 W HN 0.471 nan 8.180 nan 0.000 0.572 72 E N 3.529 123.364 120.200 -0.609 0.000 2.511 72 E HA 0.168 4.518 4.350 0.000 0.000 0.209 72 E C 0.668 176.493 176.600 -1.292 0.000 0.986 72 E CA -0.015 56.043 56.400 -0.570 0.000 0.974 72 E CB 0.476 30.123 29.700 -0.087 0.000 1.030 72 E HN 0.387 nan 8.360 nan 0.000 0.490 73 A N 1.604 123.310 122.820 -1.857 0.000 2.240 73 A HA 0.509 4.829 4.320 0.000 0.000 0.292 73 A C -2.328 174.856 177.584 -0.666 0.000 1.121 73 A CA -1.184 49.934 52.037 -1.532 0.000 0.851 73 A CB -0.048 18.150 19.000 -1.337 0.000 1.167 73 A HN -0.019 nan 8.150 nan 0.000 0.503 74 P HA 0.152 nan 4.420 nan 0.000 0.272 74 P C 0.417 177.804 177.300 0.144 0.000 1.248 74 P CA 0.645 63.641 63.100 -0.174 0.000 0.799 74 P CB 0.364 31.925 31.700 -0.232 0.000 0.997 75 T N -4.491 110.108 114.554 0.074 0.000 3.288 75 T HA 0.387 4.737 4.350 0.000 0.000 0.293 75 T C 0.752 175.498 174.700 0.076 0.000 1.008 75 T CA -0.237 61.955 62.100 0.153 0.000 0.929 75 T CB -0.532 68.467 68.868 0.219 0.000 1.152 75 T HN 0.442 nan 8.240 nan 0.000 0.517 76 G N 2.015 110.838 108.800 0.037 0.000 4.637 76 G HA2 0.486 4.446 3.960 0.000 0.000 0.294 76 G HA3 0.486 4.446 3.960 0.000 0.000 0.294 76 G C -0.424 174.515 174.900 0.065 0.000 1.215 76 G CA -0.780 44.338 45.100 0.030 0.000 0.943 76 G HN 0.566 nan 8.290 nan 0.000 0.572 77 N N -1.565 117.197 118.700 0.103 0.000 3.102 77 N HA 0.425 5.165 4.740 0.000 0.000 0.299 77 N C 1.269 176.851 175.510 0.121 0.000 1.482 77 N CA -1.084 52.042 53.050 0.126 0.000 0.785 77 N CB 0.573 39.158 38.487 0.164 0.000 1.680 77 N HN -0.234 nan 8.380 nan 0.000 0.594 78 M N -0.824 118.860 119.600 0.140 0.000 2.080 78 M HA -0.013 4.467 4.480 0.000 0.000 0.260 78 M C -0.901 175.434 176.300 0.058 0.000 1.068 78 M CA 1.887 57.249 55.300 0.103 0.000 1.109 78 M CB -2.344 30.334 32.600 0.129 0.000 1.342 78 M HN 0.494 nan 8.290 nan 0.000 0.405 79 P HA -0.063 nan 4.420 nan 0.000 0.217 79 P C 1.886 179.244 177.300 0.096 0.000 1.150 79 P CA 1.311 64.394 63.100 -0.029 0.000 0.832 79 P CB -0.028 31.750 31.700 0.129 0.000 0.787 80 S N -1.127 114.598 115.700 0.040 0.000 2.383 80 S HA -0.098 4.372 4.470 0.000 0.000 0.227 80 S C 1.898 176.481 174.600 -0.029 0.000 1.026 80 S CA 1.171 59.293 58.200 -0.129 0.000 0.981 80 S CB -0.958 62.256 63.200 0.024 0.000 0.818 80 S HN 0.033 nan 8.310 nan 0.000 0.472 81 A N 0.565 123.420 122.820 0.059 0.000 1.841 81 A HA -0.118 4.202 4.320 0.000 0.000 0.216 81 A C 1.969 179.615 177.584 0.104 0.000 1.199 81 A CA 1.846 53.922 52.037 0.066 0.000 0.621 81 A CB -1.510 17.534 19.000 0.074 0.000 0.835 81 A HN 0.741 nan 8.150 nan 0.000 0.445 82 Y N 0.529 120.873 120.300 0.072 0.000 2.114 82 Y HA -0.266 4.284 4.550 0.000 0.000 0.282 82 Y C 2.048 178.002 175.900 0.089 0.000 1.165 82 Y CA 2.161 60.344 58.100 0.140 0.000 1.148 82 Y CB -0.310 38.332 38.460 0.302 0.000 0.972 82 Y HN 0.239 nan 8.280 nan 0.000 0.504 83 L N -0.708 120.733 121.223 0.364 0.000 2.017 83 L HA -0.260 4.080 4.340 0.000 0.000 0.208 83 L C 2.413 179.246 176.870 -0.061 0.000 1.073 83 L CA 1.928 56.832 54.840 0.107 0.000 0.745 83 L CB -0.974 41.005 42.059 -0.133 0.000 0.894 83 L HN 0.238 nan 8.230 nan 0.000 0.432 84 T N -0.408 114.105 114.554 -0.068 0.000 2.788 84 T HA -0.137 4.213 4.350 0.000 0.000 0.268 84 T C 1.822 176.473 174.700 -0.081 0.000 1.044 84 T CA 1.299 63.361 62.100 -0.064 0.000 1.139 84 T CB -0.567 68.279 68.868 -0.037 0.000 0.867 84 T HN 0.582 nan 8.240 nan 0.000 0.454 85 G N 1.609 110.345 108.800 -0.105 0.000 2.433 85 G HA2 -0.153 3.807 3.960 0.000 0.000 0.216 85 G HA3 -0.153 3.807 3.960 0.000 0.000 0.216 85 G C 1.504 176.293 174.900 -0.186 0.000 1.186 85 G CA 0.806 45.818 45.100 -0.148 0.000 0.779 85 G HN 0.423 nan 8.290 nan 0.000 0.543 86 L N 0.182 121.250 121.223 -0.259 0.000 2.079 86 L HA 0.009 4.349 4.340 0.000 0.000 0.210 86 L C 2.506 179.289 176.870 -0.144 0.000 1.081 86 L CA 1.578 56.282 54.840 -0.226 0.000 0.752 86 L CB -0.612 41.327 42.059 -0.200 0.000 0.896 86 L HN 0.195 nan 8.230 nan 0.000 0.433 87 L N -0.141 121.004 121.223 -0.130 0.000 2.017 87 L HA -0.068 4.272 4.340 0.000 0.000 0.208 87 L C 2.530 179.350 176.870 -0.082 0.000 1.073 87 L CA 2.137 56.904 54.840 -0.121 0.000 0.745 87 L CB -1.280 40.715 42.059 -0.106 0.000 0.894 87 L HN 0.296 nan 8.230 nan 0.000 0.432 88 A N -0.621 122.157 122.820 -0.071 0.000 1.902 88 A HA -0.076 4.244 4.320 0.000 0.000 0.217 88 A C 2.349 179.898 177.584 -0.059 0.000 1.181 88 A CA 1.555 53.560 52.037 -0.053 0.000 0.623 88 A CB -1.596 17.372 19.000 -0.054 0.000 0.818 88 A HN 0.525 nan 8.150 nan 0.000 0.443 89 G N -0.293 108.459 108.800 -0.080 0.000 2.450 89 G HA2 -0.161 3.799 3.960 0.000 0.000 0.220 89 G HA3 -0.161 3.799 3.960 0.000 0.000 0.220 89 G C 1.545 176.407 174.900 -0.063 0.000 1.130 89 G CA 1.101 46.156 45.100 -0.075 0.000 0.760 89 G HN 0.441 nan 8.290 nan 0.000 0.557 90 L N -0.540 120.641 121.223 -0.070 0.000 2.044 90 L HA 0.037 4.377 4.340 0.000 0.000 0.205 90 L C 3.145 179.990 176.870 -0.042 0.000 1.075 90 L CA 0.862 55.666 54.840 -0.060 0.000 0.747 90 L CB -0.307 41.704 42.059 -0.080 0.000 0.903 90 L HN 0.100 nan 8.230 nan 0.000 0.435 91 R N -0.086 120.392 120.500 -0.037 0.000 2.120 91 R HA -0.124 4.216 4.340 0.000 0.000 0.234 91 R C 2.410 178.700 176.300 -0.017 0.000 1.123 91 R CA 1.185 57.274 56.100 -0.018 0.000 0.975 91 R CB -0.476 29.819 30.300 -0.007 0.000 0.866 91 R HN 0.362 nan 8.270 nan 0.000 0.446 92 A N 1.063 123.868 122.820 -0.025 0.000 1.858 92 A HA -0.204 4.116 4.320 0.000 0.000 0.216 92 A C 2.076 179.648 177.584 -0.019 0.000 1.190 92 A CA 1.122 53.146 52.037 -0.022 0.000 0.617 92 A CB -0.415 18.568 19.000 -0.028 0.000 0.827 92 A HN 0.193 nan 8.150 nan 0.000 0.443 93 Q N -0.626 119.160 119.800 -0.024 0.000 2.152 93 Q HA -0.203 4.137 4.340 0.000 0.000 0.206 93 Q C 2.029 178.020 176.000 -0.014 0.000 0.985 93 Q CA 1.569 57.360 55.803 -0.020 0.000 0.863 93 Q CB -0.334 28.389 28.738 -0.025 0.000 0.904 93 Q HN 0.643 nan 8.270 nan 0.000 0.422 94 E N 0.168 120.360 120.200 -0.014 0.000 2.051 94 E HA -0.114 4.236 4.350 0.000 0.000 0.192 94 E C 1.725 178.322 176.600 -0.005 0.000 0.991 94 E CA 1.161 57.557 56.400 -0.007 0.000 0.799 94 E CB -0.154 29.544 29.700 -0.004 0.000 0.748 94 E HN 0.311 nan 8.360 nan 0.000 0.449 95 A N -0.370 122.447 122.820 -0.005 0.000 2.216 95 A HA 0.077 4.397 4.320 0.000 0.000 0.214 95 A C 1.609 179.191 177.584 -0.004 0.000 1.160 95 A CA 1.512 53.546 52.037 -0.004 0.000 0.725 95 A CB -0.336 18.662 19.000 -0.004 0.000 0.784 95 A HN 0.350 nan 8.150 nan 0.000 0.472 96 G N -2.277 106.519 108.800 -0.006 0.000 2.134 96 G HA2 -0.146 3.815 3.960 0.000 0.000 0.209 96 G HA3 -0.146 3.815 3.960 0.000 0.000 0.209 96 G C 0.012 174.909 174.900 -0.006 0.000 0.993 96 G CA -0.021 45.075 45.100 -0.005 0.000 0.669 96 G HN 0.761 nan 8.290 nan 0.000 0.519 97 V N 1.061 120.970 119.914 -0.008 0.000 2.368 97 V HA 0.331 4.451 4.120 0.000 0.000 0.266 97 V C 1.187 177.274 176.094 -0.010 0.000 1.045 97 V CA 0.351 62.646 62.300 -0.009 0.000 0.899 97 V CB 1.201 33.018 31.823 -0.011 0.000 1.006 97 V HN 0.493 nan 8.190 nan 0.000 0.470 98 E N 3.370 123.565 120.200 -0.008 0.000 2.201 98 E HA 0.068 4.418 4.350 0.000 0.000 0.193 98 E C 0.416 177.013 176.600 -0.005 0.000 0.957 98 E CA 0.317 56.713 56.400 -0.007 0.000 0.858 98 E CB 0.610 30.307 29.700 -0.005 0.000 0.816 98 E HN 0.895 nan 8.360 nan 0.000 0.475 99 E N 0.219 120.417 120.200 -0.002 0.000 2.359 99 E HA 0.770 5.120 4.350 0.000 0.000 0.266 99 E C -1.012 175.589 176.600 0.002 0.000 0.920 99 E CA -1.204 55.198 56.400 0.002 0.000 0.788 99 E CB 2.465 32.168 29.700 0.005 0.000 1.279 99 E HN 0.006 nan 8.360 nan 0.000 0.438 100 A N 0.620 123.445 122.820 0.008 0.000 2.586 100 A HA 0.558 4.878 4.320 0.000 0.000 0.291 100 A C -1.598 175.997 177.584 0.018 0.000 1.062 100 A CA -0.705 51.337 52.037 0.008 0.000 0.666 100 A CB 1.580 20.579 19.000 -0.000 0.000 1.281 100 A HN 0.334 nan 8.150 nan 0.000 0.421 101 V N 0.815 120.739 119.914 0.017 0.000 2.680 101 V HA 0.516 4.636 4.120 0.000 0.000 0.309 101 V C -0.512 175.598 176.094 0.027 0.000 1.052 101 V CA -0.589 61.727 62.300 0.027 0.000 0.908 101 V CB 1.621 33.457 31.823 0.021 0.000 1.001 101 V HN 0.911 nan 8.190 nan 0.000 0.431 102 L N 4.093 125.344 121.223 0.047 0.000 2.385 102 L HA 0.394 4.734 4.340 0.000 0.000 0.281 102 L C -0.120 176.768 176.870 0.031 0.000 1.106 102 L CA 0.603 55.472 54.840 0.049 0.000 0.856 102 L CB 0.276 42.397 42.059 0.103 0.000 1.186 102 L HN 0.715 nan 8.230 nan 0.000 0.453 103 D N 5.375 125.776 120.400 0.002 0.000 2.349 103 D HA 0.179 4.820 4.640 0.000 0.000 0.232 103 D C 0.621 176.899 176.300 -0.037 0.000 1.071 103 D CA -0.325 53.664 54.000 -0.017 0.000 0.832 103 D CB 0.966 41.749 40.800 -0.029 0.000 1.086 103 D HN 0.642 nan 8.370 nan 0.000 0.504 104 I N 1.177 121.719 120.570 -0.048 0.000 3.941 104 I HA 0.417 4.587 4.170 0.000 0.000 0.335 104 I C 1.085 177.155 176.117 -0.078 0.000 1.402 104 I CA -0.335 60.915 61.300 -0.083 0.000 1.112 104 I CB 0.099 38.018 38.000 -0.134 0.000 1.043 104 I HN 0.461 nan 8.210 nan 0.000 0.395 105 G N 2.983 111.743 108.800 -0.066 0.000 2.634 105 G HA2 -0.343 3.617 3.960 0.000 0.000 0.309 105 G HA3 -0.343 3.617 3.960 0.000 0.000 0.309 105 G C 0.357 175.221 174.900 -0.059 0.000 1.265 105 G CA 0.610 45.669 45.100 -0.069 0.000 0.998 105 G HN 0.389 nan 8.290 nan 0.000 0.551 106 L N 1.502 122.691 121.223 -0.056 0.000 2.627 106 L HA 0.213 4.553 4.340 0.000 0.000 0.232 106 L C 1.152 177.995 176.870 -0.045 0.000 1.150 106 L CA -0.102 54.713 54.840 -0.042 0.000 0.917 106 L CB -0.644 41.394 42.059 -0.034 0.000 1.104 106 L HN 0.334 nan 8.230 nan 0.000 0.445 107 N N -0.792 117.870 118.700 -0.063 0.000 2.467 107 N HA 0.138 4.878 4.740 0.000 0.000 0.262 107 N C -0.134 175.328 175.510 -0.079 0.000 1.234 107 N CA -0.104 52.900 53.050 -0.077 0.000 0.952 107 N CB 0.793 39.215 38.487 -0.110 0.000 1.158 107 N HN -0.050 nan 8.380 nan 0.000 0.463 108 S N 1.414 117.068 115.700 -0.077 0.000 2.537 108 S HA 0.204 4.674 4.470 0.000 0.000 0.275 108 S C -1.979 172.562 174.600 -0.097 0.000 1.272 108 S CA -0.954 57.211 58.200 -0.058 0.000 1.050 108 S CB 1.162 64.343 63.200 -0.032 0.000 0.961 108 S HN 0.439 nan 8.310 nan 0.000 0.496 109 P HA 0.075 nan 4.420 nan 0.000 0.285 109 P C -0.328 177.088 177.300 0.194 0.000 1.521 109 P CA 0.076 63.197 63.100 0.035 0.000 0.792 109 P CB -0.678 31.131 31.700 0.182 0.000 1.613 110 T N 2.587 117.180 114.554 0.065 0.000 2.908 110 T HA 0.066 4.417 4.350 0.000 0.000 0.301 110 T C -2.201 172.662 174.700 0.271 0.000 1.019 110 T CA -0.598 61.573 62.100 0.119 0.000 1.152 110 T CB -0.302 68.586 68.868 0.033 0.000 0.966 110 T HN 0.038 nan 8.240 nan 0.000 0.540 111 P HA 0.188 nan 4.420 nan 0.000 0.264 111 P C 0.991 178.408 177.300 0.196 0.000 1.193 111 P CA 0.693 63.930 63.100 0.228 0.000 0.763 111 P CB 0.283 32.037 31.700 0.090 0.000 0.810 112 G N 1.772 110.725 108.800 0.256 0.000 2.155 112 G HA2 -0.256 3.704 3.960 0.000 0.000 0.257 112 G HA3 -0.256 3.704 3.960 0.000 0.000 0.257 112 G C 0.492 175.467 174.900 0.126 0.000 0.983 112 G CA 0.107 45.303 45.100 0.159 0.000 0.676 112 G HN 0.558 nan 8.290 nan 0.000 0.528 113 S N -0.536 115.253 115.700 0.149 0.000 2.608 113 S HA 0.333 4.803 4.470 0.000 0.000 0.261 113 S C 1.631 176.225 174.600 -0.009 0.000 1.314 113 S CA 0.252 58.450 58.200 -0.003 0.000 0.992 113 S CB 1.060 64.185 63.200 -0.126 0.000 0.935 113 S HN 0.425 nan 8.310 nan 0.000 0.564 114 K N 0.727 121.105 120.400 -0.036 0.000 2.152 114 K HA -0.133 4.188 4.320 0.000 0.000 0.206 114 K C 1.983 178.558 176.600 -0.041 0.000 1.048 114 K CA 1.431 57.712 56.287 -0.011 0.000 0.933 114 K CB -0.606 31.889 32.500 -0.009 0.000 0.721 114 K HN 0.579 nan 8.250 nan 0.000 0.447 115 V N -1.328 118.494 119.914 -0.152 0.000 2.343 115 V HA -0.223 3.898 4.120 0.000 0.000 0.247 115 V C 1.958 177.986 176.094 -0.109 0.000 1.051 115 V CA 1.518 63.700 62.300 -0.197 0.000 1.036 115 V CB -1.055 30.562 31.823 -0.342 0.000 0.654 115 V HN 0.150 nan 8.190 nan 0.000 0.451 116 F N 1.232 121.190 119.950 0.013 0.000 2.259 116 F HA 0.122 4.649 4.527 0.000 0.000 0.298 116 F C 2.738 178.558 175.800 0.033 0.000 1.088 116 F CA 0.853 58.865 58.000 0.020 0.000 1.358 116 F CB -0.401 38.617 39.000 0.029 0.000 1.040 116 F HN 0.219 nan 8.300 nan 0.000 0.505 117 A N 0.873 123.822 122.820 0.216 0.000 1.877 117 A HA -0.154 4.166 4.320 0.000 0.000 0.216 117 A C 2.127 179.781 177.584 0.116 0.000 1.186 117 A CA 1.388 53.550 52.037 0.209 0.000 0.620 117 A CB -0.991 18.122 19.000 0.187 0.000 0.822 117 A HN 0.381 nan 8.150 nan 0.000 0.443 118 I N -0.515 120.086 120.570 0.051 0.000 2.264 118 I HA -0.323 3.847 4.170 0.000 0.000 0.248 118 I C 2.819 178.905 176.117 -0.052 0.000 1.111 118 I CA 1.907 63.193 61.300 -0.024 0.000 1.382 118 I CB -0.388 37.592 38.000 -0.033 0.000 1.060 118 I HN 0.575 nan 8.210 nan 0.000 0.418 119 Q N 1.176 120.987 119.800 0.018 0.000 2.046 119 Q HA -0.278 4.062 4.340 0.000 0.000 0.200 119 Q C 2.167 178.130 176.000 -0.062 0.000 0.975 119 Q CA 1.866 57.677 55.803 0.013 0.000 0.836 119 Q CB -0.071 28.743 28.738 0.127 0.000 0.896 119 Q HN 0.476 nan 8.270 nan 0.000 0.428 120 E N -0.797 119.385 120.200 -0.029 0.000 2.085 120 E HA -0.183 4.167 4.350 0.000 0.000 0.194 120 E C 1.818 178.276 176.600 -0.238 0.000 0.994 120 E CA 1.246 57.609 56.400 -0.061 0.000 0.801 120 E CB -0.347 29.440 29.700 0.145 0.000 0.743 120 E HN 0.542 nan 8.360 nan 0.000 0.453 121 G N 0.593 109.086 108.800 -0.511 0.000 2.421 121 G HA2 -0.265 3.695 3.960 0.000 0.000 0.216 121 G HA3 -0.265 3.695 3.960 0.000 0.000 0.216 121 G C 1.662 176.305 174.900 -0.427 0.000 1.171 121 G CA 0.945 45.483 45.100 -0.937 0.000 0.775 121 G HN 0.419 nan 8.290 nan 0.000 0.543 122 A N 0.660 123.323 122.820 -0.262 0.000 1.933 122 A HA 0.046 4.366 4.320 0.000 0.000 0.218 122 A C 2.410 179.912 177.584 -0.135 0.000 1.175 122 A CA 1.287 53.228 52.037 -0.161 0.000 0.628 122 A CB -0.346 18.589 19.000 -0.107 0.000 0.814 122 A HN 0.392 nan 8.150 nan 0.000 0.444 123 I N -0.075 120.406 120.570 -0.148 0.000 2.142 123 I HA -0.243 3.927 4.170 0.000 0.000 0.240 123 I C 1.652 177.699 176.117 -0.117 0.000 1.078 123 I CA 1.572 62.791 61.300 -0.136 0.000 1.343 123 I CB -0.506 37.360 38.000 -0.223 0.000 1.046 123 I HN 0.214 nan 8.210 nan 0.000 0.405 124 D N 0.996 121.318 120.400 -0.130 0.000 2.309 124 D HA -0.111 4.529 4.640 0.000 0.000 0.212 124 D C 2.030 178.288 176.300 -0.069 0.000 0.968 124 D CA 1.148 55.100 54.000 -0.079 0.000 0.882 124 D CB -0.032 40.760 40.800 -0.014 0.000 0.918 124 D HN 0.369 nan 8.370 nan 0.000 0.503 125 A N -0.432 122.330 122.820 -0.096 0.000 2.167 125 A HA 0.355 4.675 4.320 0.000 0.000 0.214 125 A C 1.782 179.333 177.584 -0.055 0.000 1.151 125 A CA 1.258 53.249 52.037 -0.077 0.000 0.735 125 A CB 0.074 19.018 19.000 -0.095 0.000 0.802 125 A HN 0.266 nan 8.150 nan 0.000 0.467 126 G N -2.392 106.376 108.800 -0.052 0.000 2.159 126 G HA2 -0.074 3.886 3.960 0.000 0.000 0.170 126 G HA3 -0.074 3.886 3.960 0.000 0.000 0.170 126 G C -0.246 174.635 174.900 -0.031 0.000 1.007 126 G CA -0.026 45.052 45.100 -0.036 0.000 0.672 126 G HN 0.343 nan 8.290 nan 0.000 0.507 127 L N 1.867 123.067 121.223 -0.038 0.000 2.334 127 L HA 0.550 4.890 4.340 0.000 0.000 0.277 127 L C -0.269 176.594 176.870 -0.012 0.000 1.075 127 L CA -0.551 54.273 54.840 -0.027 0.000 0.804 127 L CB 1.149 43.186 42.059 -0.036 0.000 1.174 127 L HN 0.094 nan 8.230 nan 0.000 0.438 128 D N 5.514 125.916 120.400 0.004 0.000 2.396 128 D HA 0.373 5.013 4.640 0.000 0.000 0.225 128 D C -0.585 175.740 176.300 0.042 0.000 1.121 128 D CA 0.193 54.209 54.000 0.027 0.000 0.853 128 D CB 0.923 41.736 40.800 0.021 0.000 1.043 128 D HN 0.278 nan 8.370 nan 0.000 0.500 129 I N 3.035 123.655 120.570 0.083 0.000 2.478 129 I HA 0.215 4.385 4.170 0.000 0.000 0.287 129 I C -2.462 173.772 176.117 0.194 0.000 1.042 129 I CA -2.270 59.091 61.300 0.101 0.000 1.067 129 I CB 2.428 40.471 38.000 0.071 0.000 1.233 129 I HN -0.107 nan 8.210 nan 0.000 0.431 130 P HA 0.043 nan 4.420 nan 0.000 0.262 130 P C -0.971 176.379 177.300 0.083 0.000 1.199 130 P CA 0.671 63.790 63.100 0.031 0.000 0.763 130 P CB 0.174 31.880 31.700 0.009 0.000 0.790 131 H N 1.427 120.481 119.070 -0.026 0.000 2.928 131 H HA 0.503 5.060 4.556 0.000 0.000 0.285 131 H C -1.490 173.791 175.328 -0.079 0.000 1.438 131 H CA -0.875 55.142 56.048 -0.051 0.000 1.176 131 H CB 1.422 31.157 29.762 -0.045 0.000 1.864 131 H HN 0.214 nan 8.280 nan 0.000 0.567 132 N N 0.585 119.297 118.700 0.021 0.000 2.558 132 N HA 0.061 4.802 4.740 0.000 0.000 0.285 132 N C -0.499 175.009 175.510 -0.003 0.000 1.112 132 N CA -0.252 52.763 53.050 -0.058 0.000 0.857 132 N CB 1.638 40.049 38.487 -0.126 0.000 1.376 132 N HN 0.507 nan 8.380 nan 0.000 0.526 133 D N 1.443 121.891 120.400 0.079 0.000 2.149 133 D HA -0.226 4.415 4.640 0.000 0.000 0.194 133 D C 0.383 176.676 176.300 -0.012 0.000 1.001 133 D CA 1.715 55.747 54.000 0.053 0.000 0.849 133 D CB 0.030 40.866 40.800 0.059 0.000 0.939 133 D HN 0.783 nan 8.370 nan 0.000 0.449 134 D N -0.549 119.832 120.400 -0.031 0.000 2.504 134 D HA 0.038 4.678 4.640 0.000 0.000 0.243 134 D C 0.831 177.089 176.300 -0.070 0.000 1.203 134 D CA -0.074 53.904 54.000 -0.036 0.000 0.847 134 D CB 0.486 41.272 40.800 -0.024 0.000 0.973 134 D HN 0.008 nan 8.370 nan 0.000 0.490 135 V N -0.235 119.598 119.914 -0.133 0.000 3.411 135 V HA 0.240 4.361 4.120 0.000 0.000 0.287 135 V C 0.019 175.971 176.094 -0.235 0.000 1.543 135 V CA -0.179 61.978 62.300 -0.238 0.000 1.028 135 V CB 0.175 31.722 31.823 -0.459 0.000 0.840 135 V HN 0.258 nan 8.190 nan 0.000 0.435 136 L N 1.355 122.505 121.223 -0.123 0.000 2.399 136 L HA 0.714 5.054 4.340 0.000 0.000 0.266 136 L C 0.727 177.637 176.870 0.067 0.000 1.114 136 L CA 0.019 54.865 54.840 0.011 0.000 0.804 136 L CB 1.024 43.105 42.059 0.037 0.000 1.146 136 L HN 0.191 nan 8.230 nan 0.000 0.451 137 A N 1.327 124.215 122.820 0.112 0.000 2.386 137 A HA 0.170 4.490 4.320 0.000 0.000 0.248 137 A C -0.133 177.513 177.584 0.103 0.000 1.082 137 A CA -0.620 51.463 52.037 0.077 0.000 0.789 137 A CB 0.044 19.070 19.000 0.042 0.000 1.025 137 A HN 0.834 nan 8.150 nan 0.000 0.490 138 D N 1.319 121.763 120.400 0.074 0.000 2.455 138 D HA -0.152 4.488 4.640 0.000 0.000 0.241 138 D C 0.988 177.393 176.300 0.175 0.000 1.138 138 D CA -0.406 53.664 54.000 0.116 0.000 0.877 138 D CB 0.411 41.255 40.800 0.072 0.000 1.187 138 D HN 0.836 nan 8.370 nan 0.000 0.451 139 W N 2.111 123.414 121.300 0.005 0.000 2.285 139 W HA -0.314 4.346 4.660 0.000 0.000 0.290 139 W C 1.269 177.773 176.519 -0.024 0.000 1.217 139 W CA 0.864 58.210 57.345 0.002 0.000 1.207 139 W CB 0.232 29.705 29.460 0.022 0.000 1.136 139 W HN 0.480 nan 8.180 nan 0.000 0.546 140 Q N -0.181 119.546 119.800 -0.121 0.000 2.163 140 Q HA -0.135 4.205 4.340 0.000 0.000 0.198 140 Q C 2.151 178.025 176.000 -0.209 0.000 0.954 140 Q CA 1.300 56.956 55.803 -0.244 0.000 0.851 140 Q CB -0.697 27.983 28.738 -0.097 0.000 0.928 140 Q HN 0.428 nan 8.270 nan 0.000 0.459 141 R N 0.374 120.812 120.500 -0.103 0.000 2.189 141 R HA -0.058 4.282 4.340 0.000 0.000 0.223 141 R C 1.643 177.875 176.300 -0.113 0.000 1.092 141 R CA 1.339 57.409 56.100 -0.051 0.000 0.989 141 R CB 0.158 30.351 30.300 -0.179 0.000 0.876 141 R HN 0.124 nan 8.270 nan 0.000 0.457 142 T N 0.081 114.486 114.554 -0.248 0.000 2.812 142 T HA -0.029 4.321 4.350 0.000 0.000 0.264 142 T C 1.682 175.825 174.700 -0.928 0.000 1.042 142 T CA 0.954 62.830 62.100 -0.374 0.000 1.140 142 T CB -0.100 68.622 68.868 -0.244 0.000 0.870 142 T HN 0.311 nan 8.240 nan 0.000 0.445 143 R N 0.366 120.204 120.500 -1.104 0.000 2.120 143 R HA 0.029 4.369 4.340 0.000 0.000 0.234 143 R C 1.796 177.703 176.300 -0.655 0.000 1.123 143 R CA 1.119 56.456 56.100 -1.272 0.000 0.975 143 R CB -0.144 29.736 30.300 -0.700 0.000 0.866 143 R HN 0.551 nan 8.270 nan 0.000 0.446 144 G N -1.609 106.990 108.800 -0.335 0.000 2.159 144 G HA2 -0.207 3.753 3.960 0.000 0.000 0.170 144 G HA3 -0.207 3.753 3.960 0.000 0.000 0.170 144 G C 0.738 175.515 174.900 -0.205 0.000 1.007 144 G CA 0.153 45.130 45.100 -0.206 0.000 0.672 144 G HN 0.391 nan 8.290 nan 0.000 0.507 145 A N 0.832 123.592 122.820 -0.099 0.000 2.032 145 A HA -0.081 4.239 4.320 0.000 0.000 0.221 145 A C 2.022 179.589 177.584 -0.027 0.000 1.165 145 A CA 2.337 54.336 52.037 -0.063 0.000 0.645 145 A CB -0.781 18.190 19.000 -0.048 0.000 0.807 145 A HN 1.248 nan 8.150 nan 0.000 0.453 146 H N -1.524 117.509 119.070 -0.062 0.000 2.462 146 H HA 0.094 4.650 4.556 0.000 0.000 0.292 146 H C 1.897 177.224 175.328 -0.001 0.000 1.049 146 H CA 1.158 57.183 56.048 -0.037 0.000 1.334 146 H CB -0.611 29.119 29.762 -0.053 0.000 1.404 146 H HN 0.501 nan 8.280 nan 0.000 0.544 147 I N 0.882 121.119 120.570 -0.555 0.000 2.584 147 I HA -0.054 4.116 4.170 0.000 0.000 0.255 147 I C 2.521 178.559 176.117 -0.132 0.000 1.145 147 I CA 0.835 61.951 61.300 -0.306 0.000 1.462 147 I CB -0.261 37.533 38.000 -0.344 0.000 1.102 147 I HN 0.290 nan 8.210 nan 0.000 0.433 148 A N 0.298 123.033 122.820 -0.143 0.000 1.930 148 A HA -0.198 4.122 4.320 0.000 0.000 0.217 148 A C 2.047 179.596 177.584 -0.058 0.000 1.175 148 A CA 1.443 53.413 52.037 -0.111 0.000 0.627 148 A CB -0.520 18.423 19.000 -0.095 0.000 0.815 148 A HN 0.500 nan 8.150 nan 0.000 0.443 149 E N -1.911 118.280 120.200 -0.016 0.000 2.418 149 E HA -0.125 4.225 4.350 0.000 0.000 0.197 149 E C 1.518 178.176 176.600 0.097 0.000 1.026 149 E CA 0.646 57.061 56.400 0.026 0.000 0.862 149 E CB -0.126 29.595 29.700 0.035 0.000 0.799 149 E HN 0.758 nan 8.360 nan 0.000 0.518 150 Y N 1.417 121.677 120.300 -0.068 0.000 2.314 150 Y HA -0.075 4.476 4.550 0.000 0.000 0.294 150 Y C 1.852 177.713 175.900 -0.065 0.000 1.119 150 Y CA 0.811 58.881 58.100 -0.051 0.000 1.179 150 Y CB 0.135 38.567 38.460 -0.046 0.000 1.025 150 Y HN -0.058 nan 8.280 nan 0.000 0.541 151 D N 0.047 120.384 120.400 -0.106 0.000 2.224 151 D HA -0.163 4.477 4.640 0.000 0.000 0.205 151 D C 1.735 177.947 176.300 -0.146 0.000 0.965 151 D CA 0.864 54.742 54.000 -0.204 0.000 0.852 151 D CB 0.176 40.845 40.800 -0.218 0.000 0.947 151 D HN 0.387 nan 8.370 nan 0.000 0.494 152 E N 0.661 120.810 120.200 -0.086 0.000 2.118 152 E HA -0.150 4.200 4.350 0.000 0.000 0.195 152 E C 0.694 177.258 176.600 -0.059 0.000 0.992 152 E CA 0.969 57.333 56.400 -0.061 0.000 0.804 152 E CB -0.126 29.557 29.700 -0.029 0.000 0.741 152 E HN 0.320 nan 8.360 nan 0.000 0.458 153 Q N 0.555 120.320 119.800 -0.058 0.000 3.254 153 Q HA 0.073 4.413 4.340 0.000 0.000 0.315 153 Q C 0.321 176.252 176.000 -0.116 0.000 1.405 153 Q CA -0.563 55.206 55.803 -0.057 0.000 0.966 153 Q CB 0.244 28.974 28.738 -0.014 0.000 1.706 153 Q HN 0.211 nan 8.270 nan 0.000 0.525 154 L N 0.999 122.161 121.223 -0.101 0.000 2.008 154 L HA -0.175 4.165 4.340 0.000 0.000 0.236 154 L C 1.598 178.413 176.870 -0.091 0.000 1.082 154 L CA 2.311 57.085 54.840 -0.110 0.000 1.932 154 L CB -0.210 41.796 42.059 -0.088 0.000 1.627 154 L HN 0.754 nan 8.230 nan 0.000 0.843 155 E N -1.912 118.248 120.200 -0.067 0.000 4.851 155 E HA -0.257 4.093 4.350 0.000 0.000 0.191 155 E C -0.344 176.225 176.600 -0.052 0.000 0.953 155 E CA 1.385 57.754 56.400 -0.051 0.000 2.275 155 E CB -0.938 28.734 29.700 -0.046 0.000 1.723 155 E HN 0.707 nan 8.360 nan 0.000 0.514 156 E N 0.513 120.672 120.200 -0.067 0.000 2.321 156 E HA 0.419 4.769 4.350 0.000 0.000 0.278 156 E C -2.788 173.765 176.600 -0.078 0.000 0.902 156 E CA -1.968 54.397 56.400 -0.060 0.000 0.758 156 E CB 2.239 31.907 29.700 -0.052 0.000 1.213 156 E HN -0.038 nan 8.360 nan 0.000 0.426 157 P HA -0.030 nan 4.420 nan 0.000 0.268 157 P C 0.207 177.480 177.300 -0.046 0.000 1.204 157 P CA -0.190 62.877 63.100 -0.055 0.000 0.768 157 P CB 0.605 32.295 31.700 -0.017 0.000 0.842 158 L N 4.249 125.422 121.223 -0.083 0.000 2.044 158 L HA 0.003 4.343 4.340 0.000 0.000 0.205 158 L C 0.347 177.337 176.870 0.199 0.000 1.075 158 L CA 1.757 56.571 54.840 -0.043 0.000 0.747 158 L CB -0.676 41.283 42.059 -0.167 0.000 0.903 158 L HN 0.236 nan 8.230 nan 0.000 0.435 159 Y N -0.382 119.914 120.300 -0.008 0.000 2.308 159 Y HA 0.259 4.809 4.550 0.000 0.000 0.329 159 Y C 1.569 177.477 175.900 0.014 0.000 1.111 159 Y CA -0.635 57.479 58.100 0.023 0.000 1.179 159 Y CB 1.229 39.733 38.460 0.073 0.000 1.201 159 Y HN 0.063 nan 8.280 nan 0.000 0.483 160 S N 2.765 118.545 115.700 0.133 0.000 2.311 160 S HA 0.070 4.540 4.470 0.000 0.000 0.209 160 S C 1.096 175.735 174.600 0.065 0.000 1.029 160 S CA 0.603 58.843 58.200 0.066 0.000 0.968 160 S CB -0.734 62.480 63.200 0.024 0.000 0.946 160 S HN 0.936 nan 8.310 nan 0.000 0.450 161 G N 1.448 110.269 108.800 0.035 0.000 2.391 161 G HA2 0.115 4.075 3.960 0.000 0.000 0.234 161 G HA3 0.115 4.075 3.960 0.000 0.000 0.234 161 G C -0.624 174.337 174.900 0.101 0.000 1.284 161 G CA -0.109 45.015 45.100 0.040 0.000 0.873 161 G HN 0.583 nan 8.290 nan 0.000 0.549 162 D N 0.634 121.087 120.400 0.087 0.000 2.359 162 D HA 0.208 4.848 4.640 0.000 0.000 0.273 162 D C -0.692 175.718 176.300 0.184 0.000 1.362 162 D CA 0.521 54.582 54.000 0.102 0.000 1.010 162 D CB -0.269 40.564 40.800 0.054 0.000 1.090 162 D HN 0.185 nan 8.370 nan 0.000 0.521 163 F N 4.090 124.070 119.950 0.050 0.000 3.164 163 F HA 0.163 4.690 4.527 0.000 0.000 0.375 163 F C -1.429 174.426 175.800 0.091 0.000 1.257 163 F CA -0.976 57.062 58.000 0.063 0.000 1.171 163 F CB 0.267 39.306 39.000 0.065 0.000 1.588 163 F HN 0.335 nan 8.300 nan 0.000 0.604 164 D N 3.148 123.298 120.400 -0.418 0.000 10.016 164 D HA -0.188 4.453 4.640 0.000 0.000 0.312 164 D C 0.608 176.787 176.300 -0.201 0.000 2.753 164 D CA 0.909 54.688 54.000 -0.368 0.000 2.433 164 D CB -0.651 39.811 40.800 -0.563 0.000 1.071 164 D HN 0.713 nan 8.370 nan 0.000 0.823 165 A N 2.719 125.446 122.820 -0.155 0.000 1.872 165 A HA 0.303 4.623 4.320 0.000 0.000 0.214 165 A C 2.254 179.742 177.584 -0.160 0.000 1.187 165 A CA 2.277 54.241 52.037 -0.121 0.000 0.614 165 A CB -0.577 18.367 19.000 -0.093 0.000 0.826 165 A HN 1.437 nan 8.150 nan 0.000 0.442 166 A N -0.971 121.748 122.820 -0.169 0.000 2.345 166 A HA 0.416 4.737 4.320 0.000 0.000 0.225 166 A C -0.266 177.195 177.584 -0.205 0.000 1.243 166 A CA 0.380 52.316 52.037 -0.169 0.000 0.875 166 A CB -0.204 18.721 19.000 -0.125 0.000 0.929 166 A HN 0.474 nan 8.150 nan 0.000 0.502 167 D N -1.884 118.359 120.400 -0.263 0.000 10.847 167 D HA -0.140 4.500 4.640 0.000 0.000 0.350 167 D C -0.786 175.413 176.300 -0.169 0.000 3.129 167 D CA 1.007 54.847 54.000 -0.266 0.000 2.659 167 D CB -0.479 40.123 40.800 -0.329 0.000 1.194 167 D HN 0.264 nan 8.370 nan 0.000 0.939 168 L N 1.952 123.118 121.223 -0.094 0.000 2.417 168 L HA 0.278 4.618 4.340 0.000 0.000 0.259 168 L C -1.702 175.238 176.870 0.117 0.000 1.023 168 L CA -1.541 53.290 54.840 -0.015 0.000 0.901 168 L CB 1.967 43.987 42.059 -0.064 0.000 1.227 168 L HN 0.127 nan 8.230 nan 0.000 0.454 169 P HA -0.052 nan 4.420 nan 0.000 0.234 169 P C 0.841 178.270 177.300 0.216 0.000 1.167 169 P CA 0.624 63.798 63.100 0.123 0.000 0.763 169 P CB 0.441 32.139 31.700 -0.003 0.000 0.835 170 E N -1.872 118.427 120.200 0.164 0.000 2.152 170 E HA -0.181 4.169 4.350 0.000 0.000 0.192 170 E C 1.791 178.544 176.600 0.255 0.000 0.983 170 E CA 0.870 57.367 56.400 0.160 0.000 0.818 170 E CB -0.781 28.964 29.700 0.076 0.000 0.758 170 E HN 0.473 nan 8.360 nan 0.000 0.467 171 H N -1.354 117.831 119.070 0.191 0.000 2.387 171 H HA -0.179 4.378 4.556 0.000 0.000 0.299 171 H C 1.782 177.378 175.328 0.447 0.000 1.099 171 H CA 1.193 57.388 56.048 0.244 0.000 1.315 171 H CB -0.026 29.831 29.762 0.157 0.000 1.380 171 H HN 0.246 nan 8.280 nan 0.000 0.513 172 F N 1.496 121.745 119.950 0.497 0.000 2.134 172 F HA -0.198 4.329 4.527 0.000 0.000 0.299 172 F C 1.928 177.859 175.800 0.218 0.000 1.097 172 F CA 1.743 59.981 58.000 0.397 0.000 1.264 172 F CB -0.232 38.888 39.000 0.201 0.000 1.001 172 F HN 0.210 nan 8.300 nan 0.000 0.479 173 D N 0.227 120.718 120.400 0.152 0.000 2.117 173 D HA -0.175 4.465 4.640 0.000 0.000 0.198 173 D C 1.936 178.253 176.300 0.029 0.000 0.982 173 D CA 1.608 55.619 54.000 0.017 0.000 0.828 173 D CB -0.343 40.528 40.800 0.118 0.000 0.967 173 D HN 0.536 nan 8.370 nan 0.000 0.464 174 E N 0.290 120.565 120.200 0.126 0.000 2.204 174 E HA -0.135 4.216 4.350 0.000 0.000 0.194 174 E C 2.000 178.686 176.600 0.144 0.000 0.989 174 E CA 0.258 56.735 56.400 0.127 0.000 0.824 174 E CB 0.111 29.892 29.700 0.136 0.000 0.756 174 E HN 0.102 nan 8.360 nan 0.000 0.477 175 L N 0.958 122.293 121.223 0.186 0.000 2.127 175 L HA -0.026 4.314 4.340 0.000 0.000 0.203 175 L C 2.352 179.203 176.870 -0.032 0.000 1.080 175 L CA 1.463 56.392 54.840 0.148 0.000 0.768 175 L CB -0.284 41.932 42.059 0.262 0.000 0.924 175 L HN -0.112 nan 8.230 nan 0.000 0.444 176 R N -0.394 119.997 120.500 -0.181 0.000 2.091 176 R HA -0.254 4.086 4.340 0.000 0.000 0.238 176 R C 2.190 178.454 176.300 -0.059 0.000 1.136 176 R CA 1.781 57.779 56.100 -0.169 0.000 0.959 176 R CB -0.213 29.913 30.300 -0.290 0.000 0.856 176 R HN 0.447 nan 8.270 nan 0.000 0.437 177 E N 0.001 120.182 120.200 -0.032 0.000 2.070 177 E HA -0.177 4.173 4.350 0.000 0.000 0.197 177 E C 1.624 178.228 176.600 0.007 0.000 1.004 177 E CA 2.638 59.041 56.400 0.005 0.000 0.805 177 E CB -0.400 29.316 29.700 0.026 0.000 0.744 177 E HN 0.349 nan 8.360 nan 0.000 0.451 178 T N 0.982 115.547 114.554 0.018 0.000 2.708 178 T HA -0.121 4.229 4.350 0.000 0.000 0.266 178 T C 1.878 176.561 174.700 -0.029 0.000 1.037 178 T CA 1.542 63.656 62.100 0.023 0.000 1.146 178 T CB -0.316 68.594 68.868 0.070 0.000 0.865 178 T HN 0.135 nan 8.240 nan 0.000 0.435 179 L N 0.176 121.354 121.223 -0.076 0.000 2.046 179 L HA -0.049 4.291 4.340 0.000 0.000 0.208 179 L C 2.313 179.136 176.870 -0.078 0.000 1.077 179 L CA 0.697 55.457 54.840 -0.132 0.000 0.747 179 L CB -0.590 41.376 42.059 -0.154 0.000 0.896 179 L HN 0.205 nan 8.230 nan 0.000 0.432 180 L N -0.226 120.972 121.223 -0.041 0.000 2.265 180 L HA -0.105 4.235 4.340 0.000 0.000 0.215 180 L C 0.931 177.791 176.870 -0.018 0.000 1.117 180 L CA 1.077 55.903 54.840 -0.023 0.000 0.782 180 L CB -0.903 41.152 42.059 -0.006 0.000 0.914 180 L HN 0.214 nan 8.230 nan 0.000 0.441 181 D N -1.355 119.037 120.400 -0.014 0.000 2.362 181 D HA 0.206 4.846 4.640 0.000 0.000 0.242 181 D C 1.402 177.698 176.300 -0.006 0.000 1.132 181 D CA 0.692 54.690 54.000 -0.003 0.000 0.907 181 D CB 1.258 42.064 40.800 0.009 0.000 1.195 181 D HN 0.071 nan 8.370 nan 0.000 0.429 182 G N 1.336 110.137 108.800 0.002 0.000 2.777 182 G HA2 -0.094 3.866 3.960 0.000 0.000 0.211 182 G HA3 -0.094 3.866 3.960 0.000 0.000 0.211 182 G C 0.816 175.724 174.900 0.012 0.000 1.149 182 G CA -0.084 45.018 45.100 0.003 0.000 0.785 182 G HN 0.527 nan 8.290 nan 0.000 0.536 183 D N 0.292 120.704 120.400 0.020 0.000 2.336 183 D HA 0.083 4.723 4.640 0.000 0.000 0.229 183 D C 0.696 177.024 176.300 0.047 0.000 1.061 183 D CA -0.128 53.890 54.000 0.031 0.000 0.875 183 D CB 0.656 41.475 40.800 0.032 0.000 0.904 183 D HN 0.305 nan 8.370 nan 0.000 0.525 184 I N 1.307 121.904 120.570 0.045 0.000 2.474 184 I HA -0.009 4.161 4.170 0.000 0.000 0.287 184 I C 0.073 176.251 176.117 0.101 0.000 1.048 184 I CA -0.353 60.995 61.300 0.080 0.000 1.383 184 I CB 0.802 38.813 38.000 0.018 0.000 1.412 184 I HN -0.235 nan 8.210 nan 0.000 0.531 185 E N 7.873 128.180 120.200 0.178 0.000 1.856 185 E HA 0.209 4.559 4.350 0.000 0.000 0.263 185 E C -0.374 176.359 176.600 0.220 0.000 1.137 185 E CA -0.238 56.255 56.400 0.155 0.000 1.007 185 E CB 0.323 30.094 29.700 0.118 0.000 1.117 185 E HN 0.533 nan 8.360 nan 0.000 0.438 186 L N 0.000 121.306 121.223 0.138 0.000 2.949 186 L HA 0.000 4.340 4.340 0.000 0.000 0.249 186 L CA 0.000 54.915 54.840 0.125 0.000 0.813 186 L CB 0.000 42.078 42.059 0.032 0.000 0.961 186 L HN 0.000 nan 8.230 nan 0.000 0.502