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 1sgm_1_B DATA FIRST_RESID 5 DATA SEQUENCE GDSREKILHT ASRLSQLQGY HATGLNQIVK ESGAPKGSLY HFFPNGKEEL DATA SEQUENCE AIEAVTYTGK IVEHLIQQSM DESSDPVEAI QLFIKKTASQ FDNTESIKGI DATA SEQUENCE PVGLLASETA LISEPLRTVC MKVFKSWEAV FARKLMENGF AEEEANQLGT DATA SEQUENCE LINSMIEGGI MLSLTNKDKT PLLLIAEQIP VLVR 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 5 G C 0.000 174.893 174.900 -0.011 0.000 0.946 5 G CA 0.000 45.131 45.100 0.051 0.000 0.502 6 D N 0.534 120.938 120.400 0.007 0.000 2.218 6 D HA -0.105 4.534 4.640 -0.003 0.000 0.204 6 D C 2.148 178.438 176.300 -0.018 0.000 0.976 6 D CA 1.433 55.428 54.000 -0.009 0.000 0.853 6 D CB 0.354 41.154 40.800 -0.000 0.000 0.939 6 D HN 0.338 nan 8.370 nan 0.000 0.481 7 S N -0.070 115.635 115.700 0.008 0.000 2.423 7 S HA -0.115 4.354 4.470 -0.003 0.000 0.231 7 S C 1.867 176.449 174.600 -0.031 0.000 1.014 7 S CA 0.398 58.615 58.200 0.029 0.000 0.965 7 S CB 0.133 63.399 63.200 0.110 0.000 0.785 7 S HN 0.310 nan 8.310 nan 0.000 0.495 8 R N 1.368 121.742 120.500 -0.210 0.000 2.066 8 R HA -0.103 4.235 4.340 -0.003 0.000 0.232 8 R C 2.254 178.469 176.300 -0.142 0.000 1.131 8 R CA 1.550 57.397 56.100 -0.422 0.000 0.955 8 R CB -0.214 29.623 30.300 -0.772 0.000 0.851 8 R HN 0.232 nan 8.270 nan 0.000 0.432 9 E N 0.890 121.022 120.200 -0.115 0.000 2.110 9 E HA -0.163 4.185 4.350 -0.003 0.000 0.193 9 E C 1.527 178.086 176.600 -0.069 0.000 0.988 9 E CA 1.632 57.980 56.400 -0.087 0.000 0.804 9 E CB 0.088 29.759 29.700 -0.049 0.000 0.745 9 E HN 0.288 nan 8.360 nan 0.000 0.458 10 K N -0.005 120.365 120.400 -0.050 0.000 2.026 10 K HA -0.077 4.241 4.320 -0.003 0.000 0.208 10 K C 2.273 178.856 176.600 -0.027 0.000 1.048 10 K CA 1.564 57.828 56.287 -0.039 0.000 0.929 10 K CB -0.239 32.242 32.500 -0.031 0.000 0.713 10 K HN 0.238 nan 8.250 nan 0.000 0.439 11 I N 0.944 121.497 120.570 -0.029 0.000 2.179 11 I HA -0.274 3.894 4.170 -0.003 0.000 0.242 11 I C 2.432 178.461 176.117 -0.146 0.000 1.088 11 I CA 0.769 62.036 61.300 -0.056 0.000 1.357 11 I CB -0.242 37.761 38.000 0.005 0.000 1.051 11 I HN 0.118 nan 8.210 nan 0.000 0.409 12 L N 0.493 121.619 121.223 -0.163 0.000 2.017 12 L HA -0.273 4.066 4.340 -0.003 0.000 0.208 12 L C 2.744 179.430 176.870 -0.306 0.000 1.073 12 L CA 1.995 56.667 54.840 -0.280 0.000 0.745 12 L CB -0.982 40.917 42.059 -0.266 0.000 0.894 12 L HN 0.285 nan 8.230 nan 0.000 0.432 13 H N -0.890 117.966 119.070 -0.357 0.000 2.352 13 H HA -0.146 4.407 4.556 -0.005 0.000 0.299 13 H C 1.847 177.119 175.328 -0.093 0.000 1.097 13 H CA 2.066 57.972 56.048 -0.236 0.000 1.311 13 H CB -0.115 29.581 29.762 -0.110 0.000 1.377 13 H HN 0.374 nan 8.280 nan 0.000 0.504 14 T N 0.927 115.562 114.554 0.135 0.000 2.746 14 T HA -0.092 4.256 4.350 -0.003 0.000 0.267 14 T C 2.227 176.913 174.700 -0.023 0.000 1.039 14 T CA 1.426 63.578 62.100 0.085 0.000 1.142 14 T CB -0.546 68.336 68.868 0.023 0.000 0.866 14 T HN 0.515 nan 8.240 nan 0.000 0.444 15 A N 1.304 124.064 122.820 -0.100 0.000 1.902 15 A HA -0.079 4.239 4.320 -0.003 0.000 0.217 15 A C 2.614 180.143 177.584 -0.093 0.000 1.181 15 A CA 1.914 53.871 52.037 -0.132 0.000 0.623 15 A CB -0.840 18.027 19.000 -0.223 0.000 0.818 15 A HN 0.448 nan 8.150 nan 0.000 0.443 16 S N -0.709 114.937 115.700 -0.090 0.000 2.356 16 S HA -0.185 4.283 4.470 -0.003 0.000 0.223 16 S C 2.082 176.661 174.600 -0.036 0.000 1.032 16 S CA 1.478 59.661 58.200 -0.028 0.000 1.005 16 S CB -0.360 62.884 63.200 0.073 0.000 0.867 16 S HN 0.679 nan 8.310 nan 0.000 0.449 17 R N 0.993 121.450 120.500 -0.072 0.000 2.073 17 R HA -0.024 4.315 4.340 -0.003 0.000 0.234 17 R C 2.148 178.443 176.300 -0.008 0.000 1.134 17 R CA 1.247 57.327 56.100 -0.034 0.000 0.952 17 R CB -0.369 29.943 30.300 0.020 0.000 0.850 17 R HN 0.350 nan 8.270 nan 0.000 0.433 18 L N -0.036 121.179 121.223 -0.015 0.000 2.109 18 L HA -0.088 4.250 4.340 -0.003 0.000 0.207 18 L C 2.501 179.361 176.870 -0.016 0.000 1.086 18 L CA 1.118 55.947 54.840 -0.018 0.000 0.760 18 L CB -0.273 41.764 42.059 -0.035 0.000 0.910 18 L HN 0.214 nan 8.230 nan 0.000 0.437 19 S N -0.177 115.511 115.700 -0.020 0.000 2.382 19 S HA -0.220 4.248 4.470 -0.003 0.000 0.228 19 S C 1.912 176.533 174.600 0.034 0.000 1.027 19 S CA 1.544 59.747 58.200 0.004 0.000 0.991 19 S CB -0.190 63.017 63.200 0.012 0.000 0.823 19 S HN 0.563 nan 8.310 nan 0.000 0.469 20 Q N 0.425 120.244 119.800 0.032 0.000 2.079 20 Q HA -0.018 4.320 4.340 -0.003 0.000 0.200 20 Q C 2.170 178.198 176.000 0.048 0.000 0.974 20 Q CA 1.058 56.891 55.803 0.050 0.000 0.840 20 Q CB -0.516 28.249 28.738 0.045 0.000 0.898 20 Q HN 0.396 nan 8.270 nan 0.000 0.430 21 L N 0.837 122.078 121.223 0.029 0.000 2.023 21 L HA -0.124 4.214 4.340 -0.003 0.000 0.205 21 L C 2.122 179.013 176.870 0.035 0.000 1.073 21 L CA 1.967 56.822 54.840 0.026 0.000 0.745 21 L CB -0.229 41.838 42.059 0.013 0.000 0.900 21 L HN 0.213 nan 8.230 nan 0.000 0.435 22 Q N -0.744 119.073 119.800 0.028 0.000 2.376 22 Q HA 0.381 4.720 4.340 -0.003 0.000 0.206 22 Q C 0.820 176.850 176.000 0.050 0.000 0.921 22 Q CA 0.442 56.264 55.803 0.032 0.000 0.911 22 Q CB 0.472 29.218 28.738 0.013 0.000 1.032 22 Q HN 0.574 nan 8.270 nan 0.000 0.510 23 G N 0.275 109.109 108.800 0.057 0.000 2.592 23 G HA2 -0.319 3.640 3.960 -0.003 0.000 0.684 23 G HA3 -0.319 3.640 3.960 -0.003 0.000 0.684 23 G C -0.541 174.407 174.900 0.080 0.000 1.291 23 G CA -0.166 44.989 45.100 0.092 0.000 0.891 23 G HN 0.159 nan 8.290 nan 0.000 0.544 24 Y N 0.009 120.284 120.300 -0.041 0.000 2.153 24 Y HA 0.089 4.637 4.550 -0.003 0.000 0.289 24 Y C 2.961 178.763 175.900 -0.163 0.000 1.119 24 Y CA 2.715 60.726 58.100 -0.148 0.000 1.116 24 Y CB -0.220 38.078 38.460 -0.270 0.000 1.004 24 Y HN 0.686 nan 8.280 nan 0.000 0.501 25 H N -0.610 118.552 119.070 0.154 0.000 2.421 25 H HA -0.010 4.545 4.556 -0.003 0.000 0.298 25 H C 2.132 177.440 175.328 -0.033 0.000 1.087 25 H CA 1.189 57.267 56.048 0.049 0.000 1.330 25 H CB -0.251 29.581 29.762 0.117 0.000 1.388 25 H HN 0.442 nan 8.280 nan 0.000 0.526 26 A N 0.320 123.195 122.820 0.092 0.000 2.119 26 A HA -0.021 4.298 4.320 -0.003 0.000 0.217 26 A C 0.918 178.487 177.584 -0.026 0.000 1.153 26 A CA 0.776 52.836 52.037 0.037 0.000 0.692 26 A CB -0.136 18.891 19.000 0.046 0.000 0.799 26 A HN 0.232 nan 8.150 nan 0.000 0.458 27 T N 0.992 115.492 114.554 -0.090 0.000 2.738 27 T HA 0.509 4.857 4.350 -0.003 0.000 0.298 27 T C 0.375 174.969 174.700 -0.177 0.000 0.962 27 T CA 0.134 62.157 62.100 -0.128 0.000 0.972 27 T CB 1.202 69.981 68.868 -0.149 0.000 0.928 27 T HN 0.356 nan 8.240 nan 0.000 0.474 28 G N 1.684 110.415 108.800 -0.116 0.000 2.462 28 G HA2 0.486 4.444 3.960 -0.003 0.000 0.319 28 G HA3 0.486 4.444 3.960 -0.003 0.000 0.319 28 G C 0.755 175.593 174.900 -0.104 0.000 1.171 28 G CA -0.734 44.300 45.100 -0.110 0.000 0.920 28 G HN 0.580 nan 8.290 nan 0.000 0.499 29 L N 0.814 121.980 121.223 -0.094 0.000 2.131 29 L HA -0.075 4.263 4.340 -0.003 0.000 0.210 29 L C 2.632 179.472 176.870 -0.050 0.000 1.092 29 L CA 1.049 55.843 54.840 -0.077 0.000 0.759 29 L CB -0.486 41.540 42.059 -0.055 0.000 0.903 29 L HN 0.527 nan 8.230 nan 0.000 0.435 30 N N -0.649 118.028 118.700 -0.039 0.000 2.084 30 N HA -0.254 4.484 4.740 -0.003 0.000 0.190 30 N C 1.814 177.308 175.510 -0.028 0.000 1.030 30 N CA 1.379 54.414 53.050 -0.025 0.000 0.849 30 N CB -0.099 38.377 38.487 -0.019 0.000 1.012 30 N HN 0.525 nan 8.380 nan 0.000 0.423 31 Q N 0.688 120.466 119.800 -0.036 0.000 2.167 31 Q HA -0.025 4.313 4.340 -0.003 0.000 0.202 31 Q C 2.012 177.989 176.000 -0.038 0.000 0.970 31 Q CA 0.828 56.611 55.803 -0.034 0.000 0.855 31 Q CB 0.057 28.773 28.738 -0.037 0.000 0.911 31 Q HN 0.372 nan 8.270 nan 0.000 0.438 32 I N -0.250 120.287 120.570 -0.054 0.000 2.353 32 I HA -0.209 3.959 4.170 -0.003 0.000 0.248 32 I C 2.097 178.189 176.117 -0.041 0.000 1.119 32 I CA 0.501 61.764 61.300 -0.061 0.000 1.417 32 I CB -0.043 37.896 38.000 -0.101 0.000 1.078 32 I HN 0.089 nan 8.210 nan 0.000 0.421 33 V N 1.036 120.932 119.914 -0.030 0.000 2.307 33 V HA -0.296 3.822 4.120 -0.003 0.000 0.245 33 V C 2.519 178.609 176.094 -0.008 0.000 1.045 33 V CA 1.877 64.170 62.300 -0.011 0.000 1.024 33 V CB -0.675 31.146 31.823 -0.002 0.000 0.651 33 V HN 0.394 nan 8.190 nan 0.000 0.449 34 K N 0.058 120.451 120.400 -0.012 0.000 2.063 34 K HA -0.221 4.097 4.320 -0.003 0.000 0.208 34 K C 1.972 178.567 176.600 -0.009 0.000 1.048 34 K CA 1.962 58.244 56.287 -0.009 0.000 0.928 34 K CB -0.082 32.412 32.500 -0.010 0.000 0.713 34 K HN 0.557 nan 8.250 nan 0.000 0.442 35 E N -0.430 119.763 120.200 -0.011 0.000 2.447 35 E HA -0.046 4.302 4.350 -0.003 0.000 0.195 35 E C 1.747 178.342 176.600 -0.007 0.000 1.028 35 E CA 0.594 56.990 56.400 -0.007 0.000 0.876 35 E CB 0.456 30.154 29.700 -0.004 0.000 0.885 35 E HN 0.394 nan 8.360 nan 0.000 0.500 36 S N -0.265 115.430 115.700 -0.009 0.000 2.395 36 S HA 0.028 4.496 4.470 -0.003 0.000 0.225 36 S C 1.755 176.349 174.600 -0.010 0.000 1.027 36 S CA 0.553 58.747 58.200 -0.010 0.000 0.965 36 S CB -0.053 63.142 63.200 -0.008 0.000 0.812 36 S HN 0.280 nan 8.310 nan 0.000 0.482 37 G N 1.024 109.822 108.800 -0.005 0.000 2.171 37 G HA2 0.120 4.078 3.960 -0.003 0.000 0.238 37 G HA3 0.120 4.078 3.960 -0.003 0.000 0.238 37 G C -0.020 174.882 174.900 0.004 0.000 1.039 37 G CA -0.002 45.095 45.100 -0.004 0.000 0.759 37 G HN 1.268 nan 8.290 nan 0.000 0.501 38 A N 0.105 122.934 122.820 0.014 0.000 2.356 38 A HA 0.943 5.261 4.320 -0.003 0.000 0.323 38 A C -1.960 175.641 177.584 0.027 0.000 1.119 38 A CA -1.333 50.722 52.037 0.030 0.000 0.790 38 A CB 1.607 20.642 19.000 0.058 0.000 1.273 38 A HN 0.383 nan 8.150 nan 0.000 0.452 39 P HA 0.293 nan 4.420 nan 0.000 0.219 39 P C -0.695 176.610 177.300 0.008 0.000 1.847 39 P CA -0.237 62.868 63.100 0.008 0.000 1.059 39 P CB -0.072 31.624 31.700 -0.008 0.000 1.900 40 K N 0.106 120.522 120.400 0.027 0.000 3.341 40 K HA -0.133 4.185 4.320 -0.003 0.000 0.305 40 K C 1.133 177.774 176.600 0.068 0.000 1.270 40 K CA 0.754 57.064 56.287 0.038 0.000 0.897 40 K CB -2.022 30.485 32.500 0.013 0.000 1.264 40 K HN 0.557 nan 8.250 nan 0.000 0.468 41 G N 0.329 109.195 108.800 0.109 0.000 2.956 41 G HA2 -0.085 3.873 3.960 -0.003 0.000 0.207 41 G HA3 -0.085 3.873 3.960 -0.003 0.000 0.207 41 G C 1.062 176.160 174.900 0.329 0.000 1.162 41 G CA 0.698 45.922 45.100 0.208 0.000 0.796 41 G HN 0.306 nan 8.290 nan 0.000 0.527 42 S N 0.210 116.050 115.700 0.232 0.000 2.336 42 S HA -0.075 4.393 4.470 -0.003 0.000 0.214 42 S C 2.222 176.980 174.600 0.264 0.000 1.032 42 S CA 0.857 59.204 58.200 0.245 0.000 1.001 42 S CB -0.167 63.103 63.200 0.116 0.000 0.953 42 S HN 0.151 nan 8.310 nan 0.000 0.430 43 L N 0.751 122.082 121.223 0.179 0.000 2.362 43 L HA 0.065 4.404 4.340 -0.003 0.000 0.219 43 L C 1.977 178.943 176.870 0.160 0.000 1.134 43 L CA 1.154 56.091 54.840 0.161 0.000 0.807 43 L CB -0.980 41.159 42.059 0.133 0.000 0.927 43 L HN 0.474 nan 8.230 nan 0.000 0.447 44 Y N -0.706 119.596 120.300 0.002 0.000 2.243 44 Y HA -0.162 4.386 4.550 -0.003 0.000 0.293 44 Y C 2.644 178.406 175.900 -0.230 0.000 1.124 44 Y CA 1.640 59.672 58.100 -0.113 0.000 1.159 44 Y CB -0.024 38.294 38.460 -0.236 0.000 1.008 44 Y HN 0.243 nan 8.280 nan 0.000 0.527 45 H N -2.005 116.990 119.070 -0.125 0.000 2.547 45 H HA 0.141 4.696 4.556 -0.002 0.000 0.272 45 H C -0.243 174.385 175.328 -1.167 0.000 0.971 45 H CA 0.729 56.444 56.048 -0.555 0.000 1.245 45 H CB 0.116 29.673 29.762 -0.342 0.000 1.440 45 H HN 0.246 nan 8.280 nan 0.000 0.540 46 F N 1.589 121.354 119.950 -0.309 0.000 2.564 46 F HA 0.143 4.669 4.527 -0.003 0.000 0.329 46 F C -0.206 175.380 175.800 -0.355 0.000 1.458 46 F CA -1.347 56.365 58.000 -0.481 0.000 1.117 46 F CB -0.506 38.361 39.000 -0.222 0.000 1.383 46 F HN -0.186 nan 8.300 nan 0.000 0.571 47 F N -0.796 119.171 119.950 0.029 0.000 2.703 47 F HA 0.150 4.676 4.527 -0.002 0.000 0.324 47 F C -1.751 174.075 175.800 0.044 0.000 1.174 47 F CA -3.029 54.979 58.000 0.013 0.000 1.367 47 F CB -1.156 37.810 39.000 -0.057 0.000 1.065 47 F HN 0.019 nan 8.300 nan 0.000 0.633 48 P HA -0.147 nan 4.420 nan 0.000 0.074 48 P C -0.769 176.652 177.300 0.203 0.000 0.732 48 P CA 1.463 64.678 63.100 0.191 0.000 1.027 48 P CB -0.488 31.284 31.700 0.120 0.000 1.648 49 N N -1.437 117.384 118.700 0.202 0.000 1.895 49 N HA 0.097 4.835 4.740 -0.003 0.000 0.243 49 N C 1.216 176.801 175.510 0.125 0.000 1.350 49 N CA 0.473 53.626 53.050 0.171 0.000 0.789 49 N CB -0.222 38.405 38.487 0.234 0.000 1.195 49 N HN 0.238 nan 8.380 nan 0.000 0.489 50 G N 2.171 111.044 108.800 0.122 0.000 2.698 50 G HA2 -0.512 3.446 3.960 -0.003 0.000 0.346 50 G HA3 -0.512 3.446 3.960 -0.003 0.000 0.346 50 G C 1.003 175.928 174.900 0.042 0.000 1.287 50 G CA 1.341 46.490 45.100 0.081 0.000 0.990 50 G HN 0.361 nan 8.290 nan 0.000 0.545 51 K N 0.316 120.725 120.400 0.014 0.000 2.020 51 K HA -0.191 4.127 4.320 -0.003 0.000 0.212 51 K C 2.567 179.210 176.600 0.071 0.000 1.050 51 K CA 2.330 58.605 56.287 -0.021 0.000 0.929 51 K CB -0.313 32.148 32.500 -0.065 0.000 0.714 51 K HN 0.639 nan 8.250 nan 0.000 0.443 52 E N 0.402 120.684 120.200 0.137 0.000 2.077 52 E HA -0.257 4.091 4.350 -0.003 0.000 0.193 52 E C 1.973 178.624 176.600 0.086 0.000 0.989 52 E CA 1.491 57.977 56.400 0.145 0.000 0.800 52 E CB 0.008 29.765 29.700 0.095 0.000 0.746 52 E HN 0.398 nan 8.360 nan 0.000 0.452 53 E N 0.096 120.347 120.200 0.084 0.000 2.047 53 E HA -0.210 4.138 4.350 -0.003 0.000 0.191 53 E C 2.245 178.904 176.600 0.098 0.000 0.987 53 E CA 1.001 57.461 56.400 0.100 0.000 0.799 53 E CB -0.121 29.655 29.700 0.126 0.000 0.752 53 E HN 0.274 nan 8.360 nan 0.000 0.449 54 L N 0.984 122.205 121.223 -0.003 0.000 2.046 54 L HA -0.077 4.261 4.340 -0.003 0.000 0.208 54 L C 2.263 179.025 176.870 -0.180 0.000 1.077 54 L CA 2.250 56.903 54.840 -0.311 0.000 0.747 54 L CB -0.848 40.877 42.059 -0.557 0.000 0.896 54 L HN 0.196 nan 8.230 nan 0.000 0.432 55 A N -0.197 122.593 122.820 -0.051 0.000 1.902 55 A HA -0.189 4.129 4.320 -0.003 0.000 0.217 55 A C 2.297 179.885 177.584 0.007 0.000 1.181 55 A CA 2.039 54.090 52.037 0.023 0.000 0.623 55 A CB -0.865 18.274 19.000 0.231 0.000 0.818 55 A HN 0.519 nan 8.150 nan 0.000 0.443 56 I N -0.759 119.819 120.570 0.013 0.000 2.163 56 I HA -0.292 3.876 4.170 -0.003 0.000 0.243 56 I C 2.613 178.736 176.117 0.009 0.000 1.085 56 I CA 2.062 63.361 61.300 -0.000 0.000 1.347 56 I CB -0.364 37.644 38.000 0.013 0.000 1.044 56 I HN 0.517 nan 8.210 nan 0.000 0.408 57 E N 0.755 120.979 120.200 0.040 0.000 2.208 57 E HA -0.166 4.182 4.350 -0.003 0.000 0.193 57 E C 2.229 178.859 176.600 0.051 0.000 0.988 57 E CA 0.916 57.356 56.400 0.067 0.000 0.828 57 E CB 0.067 29.860 29.700 0.155 0.000 0.763 57 E HN 0.482 nan 8.360 nan 0.000 0.478 58 A N 0.360 123.178 122.820 -0.004 0.000 1.902 58 A HA -0.138 4.181 4.320 -0.003 0.000 0.217 58 A C 2.348 179.970 177.584 0.064 0.000 1.181 58 A CA 1.298 53.338 52.037 0.006 0.000 0.623 58 A CB -0.611 18.355 19.000 -0.057 0.000 0.818 58 A HN 0.197 nan 8.150 nan 0.000 0.443 59 V N -0.231 119.688 119.914 0.009 0.000 2.295 59 V HA -0.245 3.873 4.120 -0.003 0.000 0.246 59 V C 2.738 178.808 176.094 -0.039 0.000 1.049 59 V CA 2.521 64.799 62.300 -0.038 0.000 1.024 59 V CB -1.378 30.383 31.823 -0.103 0.000 0.648 59 V HN 0.598 nan 8.190 nan 0.000 0.447 60 T N -0.933 113.611 114.554 -0.017 0.000 2.746 60 T HA -0.243 4.105 4.350 -0.003 0.000 0.267 60 T C 1.742 176.466 174.700 0.040 0.000 1.039 60 T CA 2.142 64.232 62.100 -0.016 0.000 1.142 60 T CB -0.386 68.486 68.868 0.006 0.000 0.866 60 T HN 0.576 nan 8.240 nan 0.000 0.444 61 Y N 2.098 122.378 120.300 -0.033 0.000 2.114 61 Y HA -0.200 4.348 4.550 -0.003 0.000 0.284 61 Y C 2.644 178.538 175.900 -0.011 0.000 1.143 61 Y CA 1.682 59.771 58.100 -0.018 0.000 1.135 61 Y CB -0.880 37.568 38.460 -0.021 0.000 0.980 61 Y HN 0.115 nan 8.280 nan 0.000 0.499 62 T N -0.070 114.504 114.554 0.033 0.000 2.788 62 T HA -0.147 4.202 4.350 -0.003 0.000 0.268 62 T C 2.016 176.751 174.700 0.059 0.000 1.044 62 T CA 1.377 63.471 62.100 -0.010 0.000 1.139 62 T CB -1.072 67.841 68.868 0.076 0.000 0.867 62 T HN 0.606 nan 8.240 nan 0.000 0.454 63 G N 1.740 110.577 108.800 0.060 0.000 2.459 63 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.217 63 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.217 63 G C 1.605 176.596 174.900 0.153 0.000 1.183 63 G CA 0.713 45.902 45.100 0.149 0.000 0.776 63 G HN 0.420 nan 8.290 nan 0.000 0.552 64 K N -0.155 120.198 120.400 -0.079 0.000 2.057 64 K HA 0.017 4.335 4.320 -0.003 0.000 0.207 64 K C 2.481 178.867 176.600 -0.356 0.000 1.049 64 K CA 0.934 57.062 56.287 -0.266 0.000 0.931 64 K CB -0.248 32.098 32.500 -0.257 0.000 0.714 64 K HN 0.342 nan 8.250 nan 0.000 0.440 65 I N 0.590 121.017 120.570 -0.238 0.000 2.179 65 I HA -0.276 3.893 4.170 -0.003 0.000 0.242 65 I C 2.233 178.290 176.117 -0.100 0.000 1.088 65 I CA 1.080 62.287 61.300 -0.156 0.000 1.357 65 I CB -0.226 37.635 38.000 -0.233 0.000 1.051 65 I HN -0.061 nan 8.210 nan 0.000 0.409 66 V N 0.729 120.585 119.914 -0.096 0.000 2.307 66 V HA -0.295 3.823 4.120 -0.003 0.000 0.245 66 V C 2.480 178.355 176.094 -0.364 0.000 1.045 66 V CA 2.143 64.288 62.300 -0.259 0.000 1.024 66 V CB -0.728 30.785 31.823 -0.516 0.000 0.651 66 V HN 0.512 nan 8.190 nan 0.000 0.449 67 E N -0.145 119.943 120.200 -0.187 0.000 2.114 67 E HA -0.314 4.034 4.350 -0.003 0.000 0.199 67 E C 2.070 178.561 176.600 -0.181 0.000 1.008 67 E CA 2.206 58.511 56.400 -0.159 0.000 0.810 67 E CB -0.271 29.418 29.700 -0.019 0.000 0.739 67 E HN 0.805 nan 8.360 nan 0.000 0.456 68 H N -0.684 118.314 119.070 -0.120 0.000 2.389 68 H HA -0.074 4.480 4.556 -0.003 0.000 0.299 68 H C 2.049 177.299 175.328 -0.130 0.000 1.081 68 H CA 0.755 56.737 56.048 -0.110 0.000 1.345 68 H CB 0.227 29.942 29.762 -0.078 0.000 1.393 68 H HN 0.176 nan 8.280 nan 0.000 0.520 69 L N 0.583 121.797 121.223 -0.014 0.000 2.131 69 L HA -0.148 4.190 4.340 -0.003 0.000 0.210 69 L C 2.177 178.987 176.870 -0.100 0.000 1.092 69 L CA 1.409 56.243 54.840 -0.010 0.000 0.759 69 L CB -0.727 41.360 42.059 0.047 0.000 0.903 69 L HN 0.400 nan 8.230 nan 0.000 0.435 70 I N -0.913 119.419 120.570 -0.395 0.000 2.233 70 I HA -0.295 3.873 4.170 -0.003 0.000 0.243 70 I C 2.584 178.450 176.117 -0.418 0.000 1.093 70 I CA 0.758 61.596 61.300 -0.771 0.000 1.380 70 I CB -0.259 37.068 38.000 -1.121 0.000 1.067 70 I HN 0.221 nan 8.210 nan 0.000 0.413 71 Q N 1.317 120.951 119.800 -0.277 0.000 2.112 71 Q HA -0.266 4.072 4.340 -0.003 0.000 0.206 71 Q C 2.110 178.059 176.000 -0.085 0.000 0.987 71 Q CA 1.885 57.597 55.803 -0.152 0.000 0.858 71 Q CB -0.266 28.430 28.738 -0.070 0.000 0.905 71 Q HN 0.488 nan 8.270 nan 0.000 0.420 72 Q N -0.907 118.858 119.800 -0.059 0.000 2.096 72 Q HA -0.136 4.202 4.340 -0.003 0.000 0.204 72 Q C 2.253 178.257 176.000 0.007 0.000 0.982 72 Q CA 1.671 57.464 55.803 -0.018 0.000 0.850 72 Q CB -0.156 28.583 28.738 0.001 0.000 0.901 72 Q HN 0.311 nan 8.270 nan 0.000 0.422 73 S N 0.104 115.819 115.700 0.026 0.000 2.402 73 S HA -0.051 4.417 4.470 -0.003 0.000 0.229 73 S C 1.842 176.473 174.600 0.051 0.000 1.021 73 S CA 0.824 59.074 58.200 0.083 0.000 0.974 73 S CB 0.023 63.351 63.200 0.214 0.000 0.800 73 S HN 0.299 nan 8.310 nan 0.000 0.484 74 M N 1.327 120.926 119.600 -0.003 0.000 2.229 74 M HA -0.004 4.475 4.480 -0.003 0.000 0.264 74 M C 1.096 177.404 176.300 0.013 0.000 1.063 74 M CA 1.084 56.388 55.300 0.006 0.000 1.114 74 M CB -1.206 31.369 32.600 -0.043 0.000 1.387 74 M HN 0.141 nan 8.290 nan 0.000 0.420 75 D N 0.378 120.780 120.400 0.002 0.000 2.317 75 D HA -0.059 4.579 4.640 -0.003 0.000 0.211 75 D C 1.402 177.711 176.300 0.015 0.000 0.966 75 D CA 0.639 54.643 54.000 0.006 0.000 0.876 75 D CB -0.034 40.763 40.800 -0.004 0.000 0.927 75 D HN 0.485 nan 8.370 nan 0.000 0.519 76 E N -0.031 120.184 120.200 0.024 0.000 2.511 76 E HA 0.035 4.383 4.350 -0.003 0.000 0.196 76 E C 0.208 176.827 176.600 0.032 0.000 1.066 76 E CA 0.068 56.484 56.400 0.028 0.000 0.871 76 E CB 0.384 30.106 29.700 0.035 0.000 0.863 76 E HN -0.101 nan 8.360 nan 0.000 0.520 77 S N -1.123 114.598 115.700 0.035 0.000 2.535 77 S HA 0.149 4.617 4.470 -0.003 0.000 0.272 77 S C 0.515 175.138 174.600 0.039 0.000 1.149 77 S CA -0.416 57.807 58.200 0.037 0.000 0.888 77 S CB 1.359 64.587 63.200 0.045 0.000 1.110 77 S HN 0.071 nan 8.310 nan 0.000 0.463 78 S N 1.824 117.545 115.700 0.036 0.000 2.446 78 S HA 0.082 4.550 4.470 -0.003 0.000 0.225 78 S C 0.419 175.048 174.600 0.048 0.000 1.016 78 S CA 0.470 58.692 58.200 0.038 0.000 0.943 78 S CB -0.360 62.858 63.200 0.030 0.000 0.786 78 S HN 0.732 nan 8.310 nan 0.000 0.508 79 D N 3.998 124.426 120.400 0.048 0.000 2.352 79 D HA 0.229 4.867 4.640 -0.003 0.000 0.245 79 D C -1.110 175.230 176.300 0.066 0.000 1.224 79 D CA -2.420 51.613 54.000 0.055 0.000 0.879 79 D CB 1.363 42.191 40.800 0.047 0.000 1.057 79 D HN 0.073 nan 8.370 nan 0.000 0.491 80 P HA -0.211 nan 4.420 nan 0.000 0.216 80 P C 1.503 178.845 177.300 0.070 0.000 1.153 80 P CA 0.761 63.914 63.100 0.087 0.000 0.858 80 P CB 0.340 32.110 31.700 0.116 0.000 0.789 81 V N 0.562 120.513 119.914 0.062 0.000 2.515 81 V HA -0.174 3.944 4.120 -0.003 0.000 0.250 81 V C 2.759 178.880 176.094 0.045 0.000 1.058 81 V CA 1.808 64.132 62.300 0.041 0.000 1.064 81 V CB -1.251 30.596 31.823 0.039 0.000 0.675 81 V HN 0.172 nan 8.190 nan 0.000 0.461 82 E N 0.168 120.399 120.200 0.052 0.000 2.107 82 E HA -0.144 4.204 4.350 -0.003 0.000 0.191 82 E C 2.275 178.916 176.600 0.069 0.000 0.982 82 E CA 1.070 57.500 56.400 0.051 0.000 0.809 82 E CB -0.133 29.594 29.700 0.044 0.000 0.756 82 E HN 0.568 nan 8.360 nan 0.000 0.459 83 A N 0.807 123.675 122.820 0.080 0.000 1.969 83 A HA -0.116 4.202 4.320 -0.003 0.000 0.218 83 A C 2.032 179.712 177.584 0.159 0.000 1.169 83 A CA 0.857 52.956 52.037 0.104 0.000 0.635 83 A CB -0.378 18.677 19.000 0.091 0.000 0.810 83 A HN 0.258 nan 8.150 nan 0.000 0.445 84 I N -0.907 119.751 120.570 0.146 0.000 2.406 84 I HA -0.225 3.943 4.170 -0.003 0.000 0.249 84 I C 2.609 178.822 176.117 0.160 0.000 1.122 84 I CA 1.004 62.413 61.300 0.182 0.000 1.431 84 I CB -0.398 37.630 38.000 0.047 0.000 1.087 84 I HN 0.412 nan 8.210 nan 0.000 0.424 85 Q N 0.621 120.475 119.800 0.090 0.000 2.167 85 Q HA -0.117 4.221 4.340 -0.003 0.000 0.202 85 Q C 2.354 178.395 176.000 0.067 0.000 0.970 85 Q CA 1.178 57.016 55.803 0.059 0.000 0.855 85 Q CB 0.009 28.767 28.738 0.033 0.000 0.911 85 Q HN 0.532 nan 8.270 nan 0.000 0.438 86 L N -0.446 120.833 121.223 0.094 0.000 2.056 86 L HA -0.141 4.197 4.340 -0.003 0.000 0.207 86 L C 2.279 179.210 176.870 0.103 0.000 1.078 86 L CA 0.803 55.692 54.840 0.082 0.000 0.749 86 L CB -0.382 41.729 42.059 0.086 0.000 0.901 86 L HN 0.214 nan 8.230 nan 0.000 0.433 87 F N 1.159 121.140 119.950 0.052 0.000 2.134 87 F HA -0.218 4.308 4.527 -0.001 0.000 0.299 87 F C 2.270 178.099 175.800 0.049 0.000 1.097 87 F CA 1.461 59.495 58.000 0.056 0.000 1.264 87 F CB -0.208 38.862 39.000 0.118 0.000 1.001 87 F HN -0.095 nan 8.300 nan 0.000 0.479 88 I N 0.087 120.613 120.570 -0.074 0.000 2.286 88 I HA -0.283 3.885 4.170 -0.003 0.000 0.248 88 I C 2.295 178.322 176.117 -0.151 0.000 1.115 88 I CA 1.315 62.520 61.300 -0.159 0.000 1.392 88 I CB -0.599 37.390 38.000 -0.019 0.000 1.065 88 I HN 0.133 nan 8.210 nan 0.000 0.418 89 K N 1.008 121.357 120.400 -0.085 0.000 2.103 89 K HA -0.118 4.200 4.320 -0.003 0.000 0.204 89 K C 2.136 178.687 176.600 -0.081 0.000 1.052 89 K CA 1.052 57.305 56.287 -0.057 0.000 0.945 89 K CB -0.030 32.457 32.500 -0.022 0.000 0.722 89 K HN 0.266 nan 8.250 nan 0.000 0.443 90 K N 0.290 120.615 120.400 -0.125 0.000 2.097 90 K HA -0.113 4.205 4.320 -0.003 0.000 0.205 90 K C 2.289 178.781 176.600 -0.179 0.000 1.050 90 K CA 1.848 58.057 56.287 -0.129 0.000 0.938 90 K CB -0.201 32.228 32.500 -0.118 0.000 0.718 90 K HN 0.318 nan 8.250 nan 0.000 0.442 91 T N -0.857 113.509 114.554 -0.314 0.000 2.821 91 T HA -0.060 4.288 4.350 -0.003 0.000 0.267 91 T C 2.097 176.784 174.700 -0.023 0.000 1.046 91 T CA 1.069 63.009 62.100 -0.267 0.000 1.139 91 T CB -0.193 68.417 68.868 -0.429 0.000 0.871 91 T HN 0.147 nan 8.240 nan 0.000 0.454 92 A N 2.068 124.897 122.820 0.015 0.000 2.014 92 A HA 0.070 4.389 4.320 -0.003 0.000 0.218 92 A C 2.680 180.372 177.584 0.181 0.000 1.163 92 A CA 1.677 53.814 52.037 0.167 0.000 0.652 92 A CB -0.982 18.045 19.000 0.045 0.000 0.808 92 A HN 0.744 nan 8.150 nan 0.000 0.449 93 S N 0.700 116.427 115.700 0.044 0.000 2.442 93 S HA -0.271 4.197 4.470 -0.003 0.000 0.236 93 S C 1.910 176.500 174.600 -0.016 0.000 1.007 93 S CA 1.254 59.464 58.200 0.016 0.000 0.965 93 S CB -0.671 62.516 63.200 -0.020 0.000 0.773 93 S HN 0.832 nan 8.310 nan 0.000 0.504 94 Q N -0.205 119.539 119.800 -0.095 0.000 2.291 94 Q HA -0.009 4.330 4.340 -0.003 0.000 0.205 94 Q C 1.308 177.096 176.000 -0.352 0.000 0.970 94 Q CA 1.092 56.732 55.803 -0.272 0.000 0.876 94 Q CB -0.665 27.801 28.738 -0.453 0.000 0.935 94 Q HN 0.653 nan 8.270 nan 0.000 0.455 95 F N 2.280 122.211 119.950 -0.030 0.000 2.569 95 F HA 0.059 4.585 4.527 -0.002 0.000 0.295 95 F C 0.969 176.759 175.800 -0.017 0.000 1.115 95 F CA 0.547 58.534 58.000 -0.021 0.000 1.450 95 F CB 0.075 39.062 39.000 -0.022 0.000 1.107 95 F HN 0.214 nan 8.300 nan 0.000 0.563 96 D N -0.480 120.000 120.400 0.134 0.000 2.368 96 D HA -0.117 4.522 4.640 -0.003 0.000 0.250 96 D C -0.083 176.241 176.300 0.039 0.000 1.142 96 D CA 0.353 54.398 54.000 0.075 0.000 0.925 96 D CB -0.828 40.001 40.800 0.049 0.000 0.896 96 D HN 0.378 nan 8.370 nan 0.000 0.525 97 N N -0.975 117.741 118.700 0.026 0.000 2.616 97 N HA 0.008 4.746 4.740 -0.003 0.000 0.281 97 N C 0.257 175.760 175.510 -0.012 0.000 1.145 97 N CA -0.136 52.915 53.050 0.001 0.000 0.919 97 N CB 1.218 39.695 38.487 -0.017 0.000 1.509 97 N HN -0.108 nan 8.380 nan 0.000 0.537 98 T N 1.470 116.028 114.554 0.006 0.000 2.778 98 T HA -0.211 4.137 4.350 -0.003 0.000 0.269 98 T C 1.433 176.120 174.700 -0.021 0.000 1.050 98 T CA 2.125 64.227 62.100 0.004 0.000 1.137 98 T CB -0.084 68.794 68.868 0.017 0.000 0.860 98 T HN 0.668 nan 8.240 nan 0.000 0.468 99 E N 1.326 121.512 120.200 -0.022 0.000 2.110 99 E HA -0.066 4.282 4.350 -0.003 0.000 0.193 99 E C 1.970 178.542 176.600 -0.047 0.000 0.988 99 E CA 1.727 58.111 56.400 -0.027 0.000 0.804 99 E CB -0.417 29.271 29.700 -0.019 0.000 0.745 99 E HN 0.638 nan 8.360 nan 0.000 0.458 100 S N -0.278 115.381 115.700 -0.069 0.000 2.634 100 S HA 0.223 4.691 4.470 -0.003 0.000 0.221 100 S C 0.655 175.154 174.600 -0.169 0.000 0.952 100 S CA -0.439 57.702 58.200 -0.098 0.000 0.930 100 S CB -0.473 62.672 63.200 -0.091 0.000 0.780 100 S HN 0.185 nan 8.310 nan 0.000 0.498 101 I N 2.018 122.479 120.570 -0.183 0.000 2.517 101 I HA 0.201 4.369 4.170 -0.003 0.000 0.285 101 I C 1.260 177.267 176.117 -0.183 0.000 1.106 101 I CA -0.326 60.804 61.300 -0.284 0.000 1.402 101 I CB 1.031 38.912 38.000 -0.198 0.000 1.399 101 I HN 0.066 nan 8.210 nan 0.000 0.535 102 K N 4.248 124.524 120.400 -0.208 0.000 2.352 102 K HA 0.280 4.598 4.320 -0.003 0.000 0.194 102 K C 0.591 177.163 176.600 -0.047 0.000 1.038 102 K CA 0.786 57.012 56.287 -0.102 0.000 1.023 102 K CB 0.341 32.785 32.500 -0.094 0.000 0.840 102 K HN 0.924 nan 8.250 nan 0.000 0.519 103 G N 0.259 109.033 108.800 -0.044 0.000 2.466 103 G HA2 -0.195 3.764 3.960 -0.003 0.000 0.218 103 G HA3 -0.195 3.764 3.960 -0.003 0.000 0.218 103 G C -0.838 174.116 174.900 0.090 0.000 1.237 103 G CA -0.306 44.820 45.100 0.043 0.000 0.954 103 G HN 0.056 nan 8.290 nan 0.000 0.580 104 I N 2.450 123.090 120.570 0.116 0.000 2.460 104 I HA 0.261 4.429 4.170 -0.003 0.000 0.277 104 I C -1.400 174.818 176.117 0.168 0.000 1.057 104 I CA -1.756 59.641 61.300 0.162 0.000 1.179 104 I CB 1.864 39.972 38.000 0.179 0.000 1.329 104 I HN 0.251 nan 8.210 nan 0.000 0.478 105 P HA -0.280 nan 4.420 nan 0.000 0.222 105 P C 1.419 178.833 177.300 0.189 0.000 1.147 105 P CA 1.586 64.796 63.100 0.184 0.000 0.958 105 P CB 0.324 32.161 31.700 0.228 0.000 0.788 106 V N -2.832 117.237 119.914 0.258 0.000 3.359 106 V HA 0.166 4.284 4.120 -0.003 0.000 0.245 106 V C 2.340 178.473 176.094 0.065 0.000 1.247 106 V CA 1.206 63.525 62.300 0.031 0.000 1.145 106 V CB -0.977 30.645 31.823 -0.336 0.000 0.906 106 V HN 0.146 nan 8.190 nan 0.000 0.464 107 G N 0.879 109.859 108.800 0.299 0.000 2.469 107 G HA2 -0.287 3.671 3.960 -0.003 0.000 0.219 107 G HA3 -0.287 3.671 3.960 -0.003 0.000 0.219 107 G C 1.539 176.569 174.900 0.216 0.000 1.150 107 G CA 1.576 46.905 45.100 0.382 0.000 0.763 107 G HN 0.394 nan 8.290 nan 0.000 0.561 108 L N 0.473 121.797 121.223 0.169 0.000 1.994 108 L HA 0.080 4.418 4.340 -0.003 0.000 0.208 108 L C 2.640 179.577 176.870 0.113 0.000 1.071 108 L CA 1.883 56.803 54.840 0.133 0.000 0.745 108 L CB -0.751 41.381 42.059 0.122 0.000 0.892 108 L HN 0.267 nan 8.230 nan 0.000 0.431 109 L N -0.677 120.601 121.223 0.091 0.000 2.042 109 L HA -0.179 4.160 4.340 -0.003 0.000 0.210 109 L C 2.476 179.349 176.870 0.004 0.000 1.076 109 L CA 1.742 56.618 54.840 0.060 0.000 0.749 109 L CB -0.533 41.553 42.059 0.047 0.000 0.893 109 L HN 0.351 nan 8.230 nan 0.000 0.432 110 A N -0.808 122.021 122.820 0.014 0.000 1.883 110 A HA -0.215 4.104 4.320 -0.003 0.000 0.217 110 A C 2.345 179.961 177.584 0.053 0.000 1.186 110 A CA 2.171 54.217 52.037 0.016 0.000 0.624 110 A CB -0.890 18.159 19.000 0.081 0.000 0.822 110 A HN 0.561 nan 8.150 nan 0.000 0.444 111 S N -0.370 115.385 115.700 0.092 0.000 2.423 111 S HA -0.118 4.350 4.470 -0.003 0.000 0.231 111 S C 1.719 176.364 174.600 0.074 0.000 1.014 111 S CA 1.355 59.605 58.200 0.083 0.000 0.965 111 S CB -0.210 63.047 63.200 0.094 0.000 0.785 111 S HN 0.712 nan 8.310 nan 0.000 0.495 112 E N 0.573 120.825 120.200 0.087 0.000 2.216 112 E HA -0.057 4.291 4.350 -0.003 0.000 0.192 112 E C 1.896 178.563 176.600 0.112 0.000 0.988 112 E CA 1.413 57.901 56.400 0.146 0.000 0.834 112 E CB 0.016 29.855 29.700 0.230 0.000 0.772 112 E HN 0.661 nan 8.360 nan 0.000 0.479 113 T N -2.735 111.798 114.554 -0.034 0.000 3.054 113 T HA 0.379 4.727 4.350 -0.003 0.000 0.255 113 T C 1.829 176.484 174.700 -0.075 0.000 1.035 113 T CA 0.289 62.311 62.100 -0.130 0.000 0.941 113 T CB 0.560 69.208 68.868 -0.368 0.000 1.026 113 T HN 0.076 nan 8.240 nan 0.000 0.533 114 A N 2.484 125.288 122.820 -0.027 0.000 1.903 114 A HA -0.006 4.313 4.320 -0.003 0.000 0.219 114 A C 2.054 179.632 177.584 -0.011 0.000 1.191 114 A CA 1.451 53.480 52.037 -0.012 0.000 0.638 114 A CB -0.730 18.279 19.000 0.015 0.000 0.823 114 A HN 0.475 nan 8.150 nan 0.000 0.451 115 L N -0.815 120.408 121.223 0.000 0.000 2.558 115 L HA 0.267 4.605 4.340 -0.003 0.000 0.225 115 L C 0.693 177.563 176.870 -0.000 0.000 1.128 115 L CA 0.675 55.516 54.840 0.002 0.000 0.868 115 L CB -1.236 40.828 42.059 0.009 0.000 1.006 115 L HN 0.643 nan 8.230 nan 0.000 0.454 116 I N -3.469 117.096 120.570 -0.008 0.000 2.439 116 I HA 0.579 4.747 4.170 -0.003 0.000 0.285 116 I C -0.180 175.905 176.117 -0.052 0.000 1.021 116 I CA -0.730 60.564 61.300 -0.010 0.000 1.091 116 I CB 1.949 39.964 38.000 0.025 0.000 1.242 116 I HN -0.011 nan 8.210 nan 0.000 0.439 117 S N 3.989 119.664 115.700 -0.042 0.000 3.601 117 S HA -0.111 4.358 4.470 -0.003 0.000 0.730 117 S C 0.837 175.402 174.600 -0.059 0.000 0.515 117 S CA 0.206 58.371 58.200 -0.059 0.000 1.463 117 S CB -0.387 62.746 63.200 -0.112 0.000 0.924 117 S HN 0.922 nan 8.310 nan 0.000 1.050 118 E N 3.516 123.693 120.200 -0.037 0.000 2.150 118 E HA -0.039 4.309 4.350 -0.003 0.000 0.193 118 E C -0.693 175.882 176.600 -0.040 0.000 0.985 118 E CA 1.624 58.004 56.400 -0.033 0.000 0.814 118 E CB -0.807 28.881 29.700 -0.020 0.000 0.752 118 E HN 0.609 nan 8.360 nan 0.000 0.466 119 P HA -0.138 nan 4.420 nan 0.000 0.215 119 P C 1.554 178.817 177.300 -0.061 0.000 1.157 119 P CA 0.877 63.954 63.100 -0.038 0.000 0.868 119 P CB 0.055 31.741 31.700 -0.023 0.000 0.788 120 L N -0.839 120.330 121.223 -0.090 0.000 2.027 120 L HA -0.088 4.251 4.340 -0.003 0.000 0.206 120 L C 2.565 179.368 176.870 -0.113 0.000 1.074 120 L CA 1.778 56.544 54.840 -0.122 0.000 0.745 120 L CB -1.580 40.357 42.059 -0.203 0.000 0.898 120 L HN -0.016 nan 8.230 nan 0.000 0.433 121 R N -0.592 119.853 120.500 -0.091 0.000 2.091 121 R HA -0.165 4.173 4.340 -0.003 0.000 0.238 121 R C 2.176 178.440 176.300 -0.060 0.000 1.136 121 R CA 2.051 58.113 56.100 -0.064 0.000 0.959 121 R CB -0.046 30.231 30.300 -0.040 0.000 0.856 121 R HN 0.313 nan 8.270 nan 0.000 0.437 122 T N 0.184 114.703 114.554 -0.057 0.000 2.708 122 T HA -0.116 4.232 4.350 -0.003 0.000 0.266 122 T C 1.825 176.479 174.700 -0.078 0.000 1.037 122 T CA 1.556 63.625 62.100 -0.052 0.000 1.146 122 T CB -0.196 68.647 68.868 -0.041 0.000 0.865 122 T HN 0.045 nan 8.240 nan 0.000 0.435 123 V N 0.865 120.722 119.914 -0.095 0.000 2.343 123 V HA -0.188 3.931 4.120 -0.003 0.000 0.247 123 V C 2.829 178.799 176.094 -0.207 0.000 1.051 123 V CA 1.303 63.526 62.300 -0.127 0.000 1.036 123 V CB -0.776 30.981 31.823 -0.110 0.000 0.654 123 V HN 0.614 nan 8.190 nan 0.000 0.451 124 C N -0.719 118.446 119.300 -0.225 0.000 2.440 124 C HA -0.159 4.299 4.460 -0.003 0.000 0.278 124 C C 2.769 177.554 174.990 -0.342 0.000 1.295 124 C CA 1.431 60.220 59.018 -0.381 0.000 1.738 124 C CB -0.819 26.746 27.740 -0.291 0.000 1.987 124 C HN 0.615 nan 8.230 nan 0.000 0.492 125 M N 0.793 120.323 119.600 -0.118 0.000 2.086 125 M HA -0.191 4.288 4.480 -0.003 0.000 0.261 125 M C 2.315 178.576 176.300 -0.064 0.000 1.067 125 M CA 1.802 57.101 55.300 -0.002 0.000 1.116 125 M CB -0.322 32.279 32.600 0.002 0.000 1.348 125 M HN 0.313 nan 8.290 nan 0.000 0.407 126 K N -0.651 119.678 120.400 -0.119 0.000 2.097 126 K HA -0.127 4.191 4.320 -0.003 0.000 0.206 126 K C 1.508 177.983 176.600 -0.209 0.000 1.049 126 K CA 1.560 57.772 56.287 -0.125 0.000 0.933 126 K CB -0.050 32.384 32.500 -0.109 0.000 0.717 126 K HN 0.263 nan 8.250 nan 0.000 0.442 127 V N 0.608 120.305 119.914 -0.362 0.000 2.379 127 V HA -0.183 3.935 4.120 -0.003 0.000 0.245 127 V C 1.918 177.535 176.094 -0.795 0.000 1.044 127 V CA 1.619 63.560 62.300 -0.600 0.000 1.036 127 V CB -0.501 30.857 31.823 -0.775 0.000 0.664 127 V HN 0.293 nan 8.190 nan 0.000 0.453 128 F N 0.157 119.750 119.950 -0.594 0.000 2.126 128 F HA -0.182 4.343 4.527 -0.004 0.000 0.299 128 F C 2.577 178.258 175.800 -0.198 0.000 1.096 128 F CA 1.144 58.871 58.000 -0.455 0.000 1.255 128 F CB -0.167 38.701 39.000 -0.221 0.000 0.997 128 F HN 0.037 nan 8.300 nan 0.000 0.479 129 K N 0.434 120.855 120.400 0.034 0.000 2.063 129 K HA -0.170 4.148 4.320 -0.003 0.000 0.208 129 K C 2.182 178.797 176.600 0.026 0.000 1.048 129 K CA 1.642 57.952 56.287 0.038 0.000 0.928 129 K CB -1.117 31.387 32.500 0.005 0.000 0.713 129 K HN 0.343 nan 8.250 nan 0.000 0.442 130 S N -0.174 115.494 115.700 -0.053 0.000 2.382 130 S HA -0.149 4.319 4.470 -0.003 0.000 0.228 130 S C 1.839 176.510 174.600 0.118 0.000 1.027 130 S CA 0.744 58.935 58.200 -0.015 0.000 0.991 130 S CB -0.423 62.729 63.200 -0.080 0.000 0.823 130 S HN 0.289 nan 8.310 nan 0.000 0.469 131 W N 2.845 124.125 121.300 -0.034 0.000 2.409 131 W HA 0.141 4.802 4.660 0.002 0.000 0.299 131 W C 2.576 179.045 176.519 -0.084 0.000 1.203 131 W CA 0.648 57.935 57.345 -0.096 0.000 1.298 131 W CB -1.056 28.424 29.460 0.034 0.000 1.127 131 W HN 0.671 nan 8.180 nan 0.000 0.528 132 E N 0.038 120.437 120.200 0.333 0.000 2.204 132 E HA -0.031 4.318 4.350 -0.003 0.000 0.194 132 E C 2.159 178.875 176.600 0.193 0.000 0.989 132 E CA 1.224 57.828 56.400 0.340 0.000 0.824 132 E CB -0.714 29.132 29.700 0.244 0.000 0.756 132 E HN 0.090 nan 8.360 nan 0.000 0.477 133 A N 1.780 124.662 122.820 0.104 0.000 1.972 133 A HA -0.085 4.234 4.320 -0.003 0.000 0.219 133 A C 2.511 180.098 177.584 0.006 0.000 1.169 133 A CA 1.115 53.183 52.037 0.051 0.000 0.635 133 A CB -0.639 18.380 19.000 0.031 0.000 0.810 133 A HN 0.165 nan 8.150 nan 0.000 0.446 134 V N -1.175 118.692 119.914 -0.078 0.000 2.343 134 V HA -0.254 3.865 4.120 -0.003 0.000 0.247 134 V C 2.288 178.278 176.094 -0.174 0.000 1.051 134 V CA 2.032 64.213 62.300 -0.197 0.000 1.036 134 V CB -1.010 30.569 31.823 -0.408 0.000 0.654 134 V HN 0.624 nan 8.190 nan 0.000 0.451 135 F N 0.485 120.409 119.950 -0.043 0.000 2.146 135 F HA -0.089 4.436 4.527 -0.005 0.000 0.298 135 F C 2.512 178.281 175.800 -0.053 0.000 1.096 135 F CA 1.074 59.038 58.000 -0.059 0.000 1.275 135 F CB -0.545 38.421 39.000 -0.057 0.000 1.008 135 F HN 0.104 nan 8.300 nan 0.000 0.480 136 A N 0.562 123.473 122.820 0.150 0.000 1.902 136 A HA -0.175 4.144 4.320 -0.003 0.000 0.217 136 A C 2.233 179.852 177.584 0.059 0.000 1.181 136 A CA 1.388 53.469 52.037 0.073 0.000 0.623 136 A CB -0.628 18.411 19.000 0.064 0.000 0.818 136 A HN 0.271 nan 8.150 nan 0.000 0.443 137 R N -0.616 119.912 120.500 0.046 0.000 2.073 137 R HA -0.165 4.173 4.340 -0.003 0.000 0.234 137 R C 2.302 178.632 176.300 0.051 0.000 1.134 137 R CA 1.676 57.799 56.100 0.039 0.000 0.952 137 R CB -0.315 29.994 30.300 0.015 0.000 0.850 137 R HN 0.449 nan 8.270 nan 0.000 0.433 138 K N 1.451 121.880 120.400 0.049 0.000 2.057 138 K HA -0.097 4.222 4.320 -0.003 0.000 0.207 138 K C 1.974 178.632 176.600 0.097 0.000 1.049 138 K CA 1.339 57.664 56.287 0.064 0.000 0.931 138 K CB -0.361 32.179 32.500 0.067 0.000 0.714 138 K HN 0.103 nan 8.250 nan 0.000 0.440 139 L N -0.130 121.144 121.223 0.085 0.000 2.093 139 L HA -0.107 4.231 4.340 -0.003 0.000 0.208 139 L C 2.563 179.607 176.870 0.289 0.000 1.085 139 L CA 1.261 56.179 54.840 0.130 0.000 0.755 139 L CB -0.375 41.570 42.059 -0.190 0.000 0.904 139 L HN 0.235 nan 8.230 nan 0.000 0.435 140 M N -0.614 119.093 119.600 0.178 0.000 2.213 140 M HA -0.208 4.270 4.480 -0.003 0.000 0.263 140 M C 1.757 178.132 176.300 0.127 0.000 1.062 140 M CA 1.579 56.977 55.300 0.162 0.000 1.105 140 M CB -0.307 32.354 32.600 0.101 0.000 1.385 140 M HN 0.230 nan 8.290 nan 0.000 0.417 141 E N -0.071 120.195 120.200 0.109 0.000 2.516 141 E HA -0.042 4.307 4.350 -0.003 0.000 0.199 141 E C 0.542 177.193 176.600 0.085 0.000 1.069 141 E CA 0.276 56.724 56.400 0.079 0.000 0.876 141 E CB 0.012 29.749 29.700 0.062 0.000 0.843 141 E HN 0.480 nan 8.360 nan 0.000 0.530 142 N N -0.609 118.172 118.700 0.134 0.000 2.291 142 N HA 0.079 4.817 4.740 -0.003 0.000 0.244 142 N C 0.528 176.055 175.510 0.028 0.000 1.216 142 N CA 0.552 53.670 53.050 0.114 0.000 0.879 142 N CB 1.773 40.377 38.487 0.194 0.000 1.167 142 N HN 0.229 nan 8.380 nan 0.000 0.515 143 G N 0.705 109.514 108.800 0.014 0.000 2.232 143 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.226 143 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.226 143 G C -0.012 174.804 174.900 -0.140 0.000 0.996 143 G CA -0.494 44.544 45.100 -0.103 0.000 0.626 143 G HN 0.230 nan 8.290 nan 0.000 0.509 144 F N 2.277 122.237 119.950 0.016 0.000 2.471 144 F HA 0.603 5.128 4.527 -0.003 0.000 0.353 144 F C 1.194 177.004 175.800 0.016 0.000 1.113 144 F CA 0.193 58.203 58.000 0.016 0.000 1.262 144 F CB 0.912 39.924 39.000 0.019 0.000 1.146 144 F HN 0.348 nan 8.300 nan 0.000 0.578 145 A N 2.569 125.501 122.820 0.186 0.000 2.366 145 A HA 0.130 4.448 4.320 -0.003 0.000 0.249 145 A C 1.567 179.221 177.584 0.117 0.000 1.084 145 A CA -0.279 51.826 52.037 0.113 0.000 0.794 145 A CB 0.158 19.205 19.000 0.077 0.000 1.034 145 A HN 0.962 nan 8.150 nan 0.000 0.491 146 E N 0.297 120.544 120.200 0.079 0.000 2.065 146 E HA -0.289 4.059 4.350 -0.003 0.000 0.201 146 E C 1.357 177.991 176.600 0.057 0.000 1.016 146 E CA 2.227 58.665 56.400 0.063 0.000 0.818 146 E CB -0.080 29.647 29.700 0.045 0.000 0.749 146 E HN 0.786 nan 8.360 nan 0.000 0.453 147 E N 0.628 120.859 120.200 0.052 0.000 2.077 147 E HA -0.182 4.166 4.350 -0.003 0.000 0.193 147 E C 1.972 178.600 176.600 0.047 0.000 0.989 147 E CA 1.634 58.060 56.400 0.042 0.000 0.800 147 E CB -0.113 29.609 29.700 0.037 0.000 0.746 147 E HN 0.418 nan 8.360 nan 0.000 0.452 148 E N 0.235 120.479 120.200 0.074 0.000 2.106 148 E HA -0.090 4.259 4.350 -0.003 0.000 0.192 148 E C 2.045 178.666 176.600 0.035 0.000 0.984 148 E CA 0.852 57.302 56.400 0.084 0.000 0.806 148 E CB -0.149 29.657 29.700 0.177 0.000 0.750 148 E HN 0.261 nan 8.360 nan 0.000 0.458 149 A N 1.793 124.645 122.820 0.053 0.000 1.902 149 A HA -0.220 4.098 4.320 -0.003 0.000 0.217 149 A C 1.816 179.392 177.584 -0.014 0.000 1.181 149 A CA 1.593 53.621 52.037 -0.014 0.000 0.623 149 A CB -0.694 18.340 19.000 0.057 0.000 0.818 149 A HN 0.206 nan 8.150 nan 0.000 0.443 150 N N -0.748 117.962 118.700 0.018 0.000 2.223 150 N HA -0.184 4.554 4.740 -0.003 0.000 0.185 150 N C 2.017 177.532 175.510 0.008 0.000 1.016 150 N CA 1.237 54.301 53.050 0.023 0.000 0.863 150 N CB -0.150 38.353 38.487 0.027 0.000 0.983 150 N HN 0.626 nan 8.380 nan 0.000 0.429 151 Q N 0.687 120.483 119.800 -0.007 0.000 2.079 151 Q HA -0.034 4.305 4.340 -0.003 0.000 0.200 151 Q C 2.110 178.082 176.000 -0.047 0.000 0.974 151 Q CA 0.825 56.616 55.803 -0.019 0.000 0.840 151 Q CB 0.014 28.744 28.738 -0.013 0.000 0.898 151 Q HN 0.408 nan 8.270 nan 0.000 0.430 152 L N -0.154 121.018 121.223 -0.084 0.000 2.201 152 L HA -0.103 4.235 4.340 -0.003 0.000 0.212 152 L C 2.250 179.047 176.870 -0.121 0.000 1.105 152 L CA 0.822 55.581 54.840 -0.135 0.000 0.775 152 L CB -0.571 41.346 42.059 -0.236 0.000 0.913 152 L HN 0.333 nan 8.230 nan 0.000 0.440 153 G N -0.851 107.922 108.800 -0.044 0.000 2.453 153 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.215 153 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.215 153 G C 1.668 176.596 174.900 0.047 0.000 1.201 153 G CA 1.259 46.391 45.100 0.054 0.000 0.784 153 G HN 0.346 nan 8.290 nan 0.000 0.545 154 T N 0.002 114.570 114.554 0.023 0.000 2.915 154 T HA -0.080 4.268 4.350 -0.003 0.000 0.269 154 T C 2.352 177.027 174.700 -0.041 0.000 1.071 154 T CA 1.551 63.653 62.100 0.003 0.000 1.132 154 T CB -0.177 68.686 68.868 -0.009 0.000 0.878 154 T HN 0.120 nan 8.240 nan 0.000 0.479 155 L N 0.504 121.689 121.223 -0.063 0.000 2.044 155 L HA 0.267 4.605 4.340 -0.003 0.000 0.205 155 L C 2.330 179.133 176.870 -0.112 0.000 1.075 155 L CA 1.576 56.367 54.840 -0.082 0.000 0.747 155 L CB -0.560 41.448 42.059 -0.084 0.000 0.903 155 L HN 0.328 nan 8.230 nan 0.000 0.435 156 I N 0.044 120.507 120.570 -0.178 0.000 2.286 156 I HA -0.310 3.859 4.170 -0.003 0.000 0.248 156 I C 2.432 178.435 176.117 -0.189 0.000 1.115 156 I CA 1.688 62.818 61.300 -0.284 0.000 1.392 156 I CB -0.583 37.050 38.000 -0.612 0.000 1.065 156 I HN 0.536 nan 8.210 nan 0.000 0.418 157 N N 0.665 119.325 118.700 -0.066 0.000 2.106 157 N HA -0.206 4.532 4.740 -0.003 0.000 0.188 157 N C 2.108 177.636 175.510 0.031 0.000 1.029 157 N CA 1.803 54.923 53.050 0.116 0.000 0.848 157 N CB 0.099 38.715 38.487 0.214 0.000 1.007 157 N HN 0.360 nan 8.380 nan 0.000 0.423 158 S N 0.765 116.434 115.700 -0.051 0.000 2.368 158 S HA -0.145 4.324 4.470 -0.003 0.000 0.225 158 S C 2.161 176.734 174.600 -0.044 0.000 1.030 158 S CA 0.987 59.138 58.200 -0.082 0.000 0.999 158 S CB -0.446 62.700 63.200 -0.090 0.000 0.844 158 S HN 0.319 nan 8.310 nan 0.000 0.459 159 M N 0.832 120.405 119.600 -0.045 0.000 2.117 159 M HA 0.046 4.525 4.480 -0.003 0.000 0.262 159 M C 2.254 178.547 176.300 -0.011 0.000 1.065 159 M CA 1.561 56.838 55.300 -0.039 0.000 1.114 159 M CB -0.602 31.962 32.600 -0.060 0.000 1.361 159 M HN 0.328 nan 8.290 nan 0.000 0.408 160 I N -0.387 120.196 120.570 0.021 0.000 2.252 160 I HA -0.241 3.927 4.170 -0.003 0.000 0.245 160 I C 2.367 178.536 176.117 0.087 0.000 1.102 160 I CA 1.103 62.444 61.300 0.070 0.000 1.385 160 I CB -0.337 37.764 38.000 0.168 0.000 1.064 160 I HN 0.249 nan 8.210 nan 0.000 0.414 161 E N 1.239 121.500 120.200 0.101 0.000 2.051 161 E HA -0.163 4.185 4.350 -0.003 0.000 0.192 161 E C 2.178 178.817 176.600 0.064 0.000 0.991 161 E CA 1.593 58.063 56.400 0.117 0.000 0.799 161 E CB -0.513 29.238 29.700 0.085 0.000 0.748 161 E HN 0.429 nan 8.360 nan 0.000 0.449 162 G N -0.434 108.379 108.800 0.021 0.000 2.418 162 G HA2 -0.225 3.734 3.960 -0.003 0.000 0.217 162 G HA3 -0.225 3.734 3.960 -0.003 0.000 0.217 162 G C 1.634 176.524 174.900 -0.017 0.000 1.158 162 G CA 0.767 45.866 45.100 -0.001 0.000 0.771 162 G HN 0.450 nan 8.290 nan 0.000 0.545 163 G N 0.862 109.647 108.800 -0.024 0.000 2.422 163 G HA2 -0.131 3.827 3.960 -0.003 0.000 0.218 163 G HA3 -0.131 3.827 3.960 -0.003 0.000 0.218 163 G C 1.759 176.599 174.900 -0.101 0.000 1.146 163 G CA 0.717 45.777 45.100 -0.066 0.000 0.769 163 G HN 0.446 nan 8.290 nan 0.000 0.547 164 I N 0.190 120.753 120.570 -0.011 0.000 2.252 164 I HA -0.149 4.019 4.170 -0.003 0.000 0.245 164 I C 2.762 178.895 176.117 0.027 0.000 1.102 164 I CA 1.191 62.523 61.300 0.054 0.000 1.385 164 I CB -0.191 37.927 38.000 0.198 0.000 1.064 164 I HN 0.223 nan 8.210 nan 0.000 0.414 165 M N 0.553 120.175 119.600 0.037 0.000 2.080 165 M HA -0.261 4.218 4.480 -0.003 0.000 0.260 165 M C 2.333 178.621 176.300 -0.020 0.000 1.068 165 M CA 1.932 57.254 55.300 0.036 0.000 1.109 165 M CB -0.034 32.589 32.600 0.039 0.000 1.342 165 M HN 0.238 nan 8.290 nan 0.000 0.405 166 L N -0.697 120.486 121.223 -0.067 0.000 2.056 166 L HA -0.164 4.174 4.340 -0.003 0.000 0.207 166 L C 2.296 179.060 176.870 -0.176 0.000 1.078 166 L CA 1.270 56.053 54.840 -0.095 0.000 0.749 166 L CB -0.181 41.824 42.059 -0.090 0.000 0.901 166 L HN 0.317 nan 8.230 nan 0.000 0.433 167 S N -0.168 115.330 115.700 -0.337 0.000 2.383 167 S HA -0.175 4.293 4.470 -0.003 0.000 0.227 167 S C 1.686 175.967 174.600 -0.533 0.000 1.026 167 S CA 1.313 59.122 58.200 -0.652 0.000 0.981 167 S CB -0.262 62.135 63.200 -1.338 0.000 0.818 167 S HN 0.338 nan 8.310 nan 0.000 0.472 168 L N 1.733 122.824 121.223 -0.220 0.000 2.056 168 L HA -0.041 4.297 4.340 -0.003 0.000 0.207 168 L C 2.212 179.131 176.870 0.082 0.000 1.078 168 L CA 1.865 56.817 54.840 0.186 0.000 0.749 168 L CB -1.330 40.895 42.059 0.275 0.000 0.901 168 L HN 0.165 nan 8.230 nan 0.000 0.433 169 T N 0.199 114.763 114.554 0.017 0.000 2.746 169 T HA -0.106 4.242 4.350 -0.003 0.000 0.267 169 T C 1.510 176.210 174.700 -0.000 0.000 1.039 169 T CA 1.612 63.720 62.100 0.014 0.000 1.142 169 T CB -0.299 68.569 68.868 -0.001 0.000 0.866 169 T HN 0.336 nan 8.240 nan 0.000 0.444 170 N N 0.663 119.342 118.700 -0.036 0.000 2.412 170 N HA 0.063 4.801 4.740 -0.003 0.000 0.184 170 N C 0.312 175.814 175.510 -0.013 0.000 1.101 170 N CA 0.192 53.221 53.050 -0.036 0.000 0.881 170 N CB 0.030 38.475 38.487 -0.070 0.000 0.969 170 N HN 0.210 nan 8.380 nan 0.000 0.459 171 K N 1.028 121.441 120.400 0.022 0.000 3.016 171 K HA -0.193 4.125 4.320 -0.003 0.000 0.262 171 K C -0.643 176.000 176.600 0.072 0.000 1.043 171 K CA 0.803 57.150 56.287 0.100 0.000 0.761 171 K CB -1.464 31.083 32.500 0.077 0.000 1.230 171 K HN 0.429 nan 8.250 nan 0.000 0.485 172 D N 0.041 120.426 120.400 -0.026 0.000 2.859 172 D HA 0.119 4.757 4.640 -0.003 0.000 0.223 172 D C 0.603 176.799 176.300 -0.173 0.000 1.218 172 D CA -0.465 53.510 54.000 -0.042 0.000 0.850 172 D CB 1.185 41.960 40.800 -0.042 0.000 1.656 172 D HN 0.091 nan 8.370 nan 0.000 0.484 173 K N 0.839 121.184 120.400 -0.092 0.000 2.487 173 K HA 0.064 4.382 4.320 -0.003 0.000 0.192 173 K C 1.170 177.692 176.600 -0.129 0.000 1.027 173 K CA 0.273 56.472 56.287 -0.147 0.000 1.054 173 K CB 0.030 32.543 32.500 0.022 0.000 0.824 173 K HN 0.170 nan 8.250 nan 0.000 0.510 174 T N 2.603 117.097 114.554 -0.100 0.000 2.653 174 T HA -0.121 4.227 4.350 -0.003 0.000 0.268 174 T C -0.982 173.663 174.700 -0.092 0.000 1.035 174 T CA 1.669 63.723 62.100 -0.077 0.000 1.154 174 T CB -0.974 67.859 68.868 -0.060 0.000 0.862 174 T HN 0.261 nan 8.240 nan 0.000 0.441 175 P HA -0.070 nan 4.420 nan 0.000 0.215 175 P C 1.604 178.841 177.300 -0.106 0.000 1.163 175 P CA 1.043 64.073 63.100 -0.116 0.000 0.894 175 P CB -0.208 31.399 31.700 -0.154 0.000 0.791 176 L N -1.781 119.362 121.223 -0.133 0.000 2.093 176 L HA -0.149 4.189 4.340 -0.003 0.000 0.208 176 L C 2.415 179.248 176.870 -0.062 0.000 1.085 176 L CA 1.158 55.942 54.840 -0.093 0.000 0.755 176 L CB -0.774 41.228 42.059 -0.095 0.000 0.904 176 L HN -0.029 nan 8.230 nan 0.000 0.435 177 L N -1.325 119.863 121.223 -0.057 0.000 2.093 177 L HA -0.220 4.118 4.340 -0.003 0.000 0.208 177 L C 2.490 179.339 176.870 -0.036 0.000 1.085 177 L CA 0.524 55.341 54.840 -0.038 0.000 0.755 177 L CB -0.475 41.566 42.059 -0.032 0.000 0.904 177 L HN 0.222 nan 8.230 nan 0.000 0.435 178 L N 0.088 121.285 121.223 -0.043 0.000 2.042 178 L HA -0.213 4.126 4.340 -0.003 0.000 0.210 178 L C 2.380 179.228 176.870 -0.037 0.000 1.076 178 L CA 1.828 56.645 54.840 -0.038 0.000 0.749 178 L CB -0.547 41.486 42.059 -0.043 0.000 0.893 178 L HN 0.128 nan 8.230 nan 0.000 0.432 179 I N -1.174 119.371 120.570 -0.043 0.000 2.286 179 I HA -0.301 3.868 4.170 -0.003 0.000 0.248 179 I C 2.513 178.607 176.117 -0.037 0.000 1.115 179 I CA 1.091 62.365 61.300 -0.042 0.000 1.392 179 I CB -0.464 37.509 38.000 -0.045 0.000 1.065 179 I HN 0.235 nan 8.210 nan 0.000 0.418 180 A N 0.456 123.257 122.820 -0.032 0.000 1.908 180 A HA -0.230 4.089 4.320 -0.003 0.000 0.218 180 A C 2.096 179.669 177.584 -0.019 0.000 1.181 180 A CA 1.619 53.643 52.037 -0.022 0.000 0.627 180 A CB -0.601 18.389 19.000 -0.016 0.000 0.818 180 A HN 0.468 nan 8.150 nan 0.000 0.445 181 E N -0.489 119.699 120.200 -0.020 0.000 2.515 181 E HA -0.114 4.234 4.350 -0.003 0.000 0.201 181 E C 1.351 177.941 176.600 -0.017 0.000 1.071 181 E CA 0.514 56.904 56.400 -0.015 0.000 0.880 181 E CB 0.052 29.743 29.700 -0.015 0.000 0.828 181 E HN 0.576 nan 8.360 nan 0.000 0.540 182 Q N -0.510 119.276 119.800 -0.024 0.000 2.350 182 Q HA 0.123 4.462 4.340 -0.003 0.000 0.225 182 Q C 2.054 178.036 176.000 -0.030 0.000 0.878 182 Q CA 0.077 55.865 55.803 -0.026 0.000 0.935 182 Q CB 0.385 29.104 28.738 -0.032 0.000 1.099 182 Q HN 0.377 nan 8.270 nan 0.000 0.527 183 I N 1.777 122.326 120.570 -0.035 0.000 2.185 183 I HA -0.267 3.902 4.170 -0.003 0.000 0.246 183 I C -0.722 175.379 176.117 -0.026 0.000 1.088 183 I CA 1.451 62.724 61.300 -0.045 0.000 1.347 183 I CB -1.574 36.400 38.000 -0.044 0.000 1.041 183 I HN 0.114 nan 8.210 nan 0.000 0.415 184 P HA -0.172 nan 4.420 nan 0.000 0.214 184 P C 1.967 179.274 177.300 0.011 0.000 1.163 184 P CA 1.793 64.897 63.100 0.008 0.000 0.883 184 P CB -0.161 31.545 31.700 0.009 0.000 0.788 185 V N -3.159 116.756 119.914 0.002 0.000 2.427 185 V HA -0.175 3.944 4.120 -0.003 0.000 0.248 185 V C 2.185 178.281 176.094 0.003 0.000 1.051 185 V CA 1.596 63.899 62.300 0.005 0.000 1.048 185 V CB -1.845 29.977 31.823 -0.001 0.000 0.666 185 V HN 0.000 nan 8.190 nan 0.000 0.456 186 L N 0.416 121.631 121.223 -0.013 0.000 2.056 186 L HA 0.023 4.361 4.340 -0.003 0.000 0.207 186 L C 1.329 178.189 176.870 -0.018 0.000 1.078 186 L CA 0.859 55.684 54.840 -0.024 0.000 0.749 186 L CB -0.368 41.661 42.059 -0.051 0.000 0.901 186 L HN 0.241 nan 8.230 nan 0.000 0.433 187 V N 2.083 121.986 119.914 -0.018 0.000 2.223 187 V HA 0.287 4.405 4.120 -0.003 0.000 0.249 187 V C 0.316 176.466 176.094 0.093 0.000 1.233 187 V CA 0.039 62.343 62.300 0.007 0.000 1.131 187 V CB -0.567 31.243 31.823 -0.022 0.000 1.298 187 V HN 0.330 nan 8.190 nan 0.000 0.498 188 R N 0.000 120.568 120.500 0.114 0.000 2.786 188 R HA 0.000 4.338 4.340 -0.003 0.000 0.208 188 R CA 0.000 56.161 56.100 0.102 0.000 0.921 188 R CB 0.000 30.335 30.300 0.058 0.000 0.687 188 R HN 0.000 nan 8.270 nan 0.000 0.535