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 2ce4_1_B DATA FIRST_RESID -1 DATA SEQUENCE LXAYTLPQLP YAYDALEPHI DARTMEIHHT KHHQTYVDNA NKALEGTEFA DATA SEQUENCE DLPVEQLIQQ LDRVPADKKG ALRNNAGGHA NHSMFWQIMG QGXXXXXANQ DATA SEQUENCE PSGELLDAIN SAFGSFDAFK QKFEDAAKTR FGSGWAWLVV KDGKLDVVST DATA SEQUENCE ANQDNPLMGE AIAGVSGTPI LGVDVWEHAY YLNYQNRRPD YLAAFWNVVN DATA SEQUENCE WDEVSKRYAA AK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.851 176.870 -0.031 0.000 1.165 -1 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 -1 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 2 Y N 1.490 121.807 120.300 0.027 0.000 2.457 2 Y HA 0.677 5.227 4.550 0.001 0.000 0.333 2 Y C 0.801 176.674 175.900 -0.044 0.000 1.119 2 Y CA -0.609 57.507 58.100 0.027 0.000 1.143 2 Y CB 1.436 39.862 38.460 -0.056 0.000 1.230 2 Y HN 0.496 nan 8.280 nan 0.000 0.469 3 T N -0.563 114.091 114.554 0.168 0.000 2.916 3 T HA 0.581 4.931 4.350 0.001 0.000 0.292 3 T C -1.177 173.534 174.700 0.019 0.000 1.064 3 T CA -0.957 61.172 62.100 0.048 0.000 1.011 3 T CB 1.478 70.382 68.868 0.062 0.000 1.152 3 T HN 0.449 nan 8.240 nan 0.000 0.510 4 L N 3.680 124.863 121.223 -0.067 0.000 2.361 4 L HA 0.449 4.789 4.340 0.001 0.000 0.278 4 L C -2.019 174.875 176.870 0.040 0.000 1.113 4 L CA -1.435 53.325 54.840 -0.133 0.000 0.849 4 L CB 0.037 41.938 42.059 -0.262 0.000 1.155 4 L HN 0.560 nan 8.230 nan 0.000 0.452 5 P HA 0.129 nan 4.420 nan 0.000 0.275 5 P C -1.090 176.347 177.300 0.229 0.000 1.227 5 P CA -0.516 62.714 63.100 0.216 0.000 0.781 5 P CB 0.777 32.663 31.700 0.310 0.000 0.906 6 Q N 1.027 120.889 119.800 0.103 0.000 2.364 6 Q HA 0.182 4.522 4.340 0.001 0.000 0.267 6 Q C -0.197 175.715 176.000 -0.148 0.000 0.999 6 Q CA -0.062 55.739 55.803 -0.002 0.000 0.886 6 Q CB 0.137 28.846 28.738 -0.049 0.000 1.243 6 Q HN 0.292 nan 8.270 nan 0.000 0.415 7 L N 5.222 126.175 121.223 -0.450 0.000 2.461 7 L HA 0.126 4.467 4.340 0.001 0.000 0.272 7 L C -1.442 175.085 176.870 -0.571 0.000 1.197 7 L CA -1.190 53.233 54.840 -0.694 0.000 0.836 7 L CB 0.145 41.608 42.059 -0.994 0.000 1.105 7 L HN 0.731 nan 8.230 nan 0.000 0.477 8 P HA 0.065 nan 4.420 nan 0.000 0.253 8 P C -1.322 175.796 177.300 -0.304 0.000 1.260 8 P CA 0.481 63.345 63.100 -0.393 0.000 0.800 8 P CB -0.002 31.572 31.700 -0.210 0.000 1.162 9 Y N -3.271 116.952 120.300 -0.129 0.000 2.725 9 Y HA 0.716 5.267 4.550 0.001 0.000 0.333 9 Y C -0.648 175.127 175.900 -0.208 0.000 1.242 9 Y CA -2.672 55.354 58.100 -0.123 0.000 1.059 9 Y CB 0.020 38.438 38.460 -0.071 0.000 1.306 9 Y HN -0.116 nan 8.280 nan 0.000 0.454 10 A N 0.304 123.169 122.820 0.075 0.000 2.351 10 A HA 0.381 4.701 4.320 0.001 0.000 0.257 10 A C -0.003 177.609 177.584 0.047 0.000 1.087 10 A CA -0.412 51.583 52.037 -0.071 0.000 0.798 10 A CB -0.248 18.737 19.000 -0.025 0.000 1.033 10 A HN 0.792 nan 8.150 nan 0.000 0.488 11 Y N 0.838 121.159 120.300 0.035 0.000 2.228 11 Y HA -0.226 4.324 4.550 0.001 0.000 0.285 11 Y C 1.953 177.886 175.900 0.055 0.000 1.178 11 Y CA 2.203 60.324 58.100 0.035 0.000 1.202 11 Y CB -0.355 38.109 38.460 0.008 0.000 0.974 11 Y HN 0.787 nan 8.280 nan 0.000 0.527 12 D N -1.064 119.447 120.400 0.185 0.000 2.325 12 D HA 0.167 4.807 4.640 0.001 0.000 0.225 12 D C 1.572 177.908 176.300 0.061 0.000 1.096 12 D CA 0.647 54.712 54.000 0.108 0.000 0.844 12 D CB -0.430 40.418 40.800 0.080 0.000 0.925 12 D HN 0.191 nan 8.370 nan 0.000 0.513 13 A N 0.170 123.020 122.820 0.049 0.000 2.119 13 A HA 0.138 4.458 4.320 0.001 0.000 0.216 13 A C 1.922 179.468 177.584 -0.063 0.000 1.152 13 A CA 0.343 52.370 52.037 -0.017 0.000 0.708 13 A CB -0.335 18.647 19.000 -0.031 0.000 0.805 13 A HN 0.349 nan 8.150 nan 0.000 0.460 14 L N -0.067 121.131 121.223 -0.042 0.000 2.728 14 L HA 0.155 4.496 4.340 0.001 0.000 0.238 14 L C -0.099 176.819 176.870 0.079 0.000 1.143 14 L CA -0.368 54.477 54.840 0.008 0.000 0.937 14 L CB -0.088 41.961 42.059 -0.017 0.000 1.225 14 L HN 0.215 nan 8.230 nan 0.000 0.507 15 E N 2.196 122.408 120.200 0.019 0.000 2.413 15 E HA 0.014 4.365 4.350 0.001 0.000 0.263 15 E C -1.471 175.011 176.600 -0.197 0.000 1.015 15 E CA -0.925 55.447 56.400 -0.048 0.000 0.916 15 E CB 0.781 30.465 29.700 -0.027 0.000 0.947 15 E HN 0.039 nan 8.360 nan 0.000 0.440 16 P HA 0.042 nan 4.420 nan 0.000 0.255 16 P C 0.603 177.809 177.300 -0.157 0.000 1.248 16 P CA 0.497 63.454 63.100 -0.238 0.000 0.807 16 P CB 0.252 31.828 31.700 -0.206 0.000 1.150 17 H N 0.306 119.456 119.070 0.134 0.000 2.357 17 H HA 0.133 4.690 4.556 0.001 0.000 0.301 17 H C 0.967 176.500 175.328 0.340 0.000 1.082 17 H CA 0.845 57.033 56.048 0.234 0.000 1.342 17 H CB 0.163 30.023 29.762 0.162 0.000 1.389 17 H HN 0.209 nan 8.280 nan 0.000 0.511 18 I N 3.272 124.053 120.570 0.352 0.000 2.447 18 I HA 0.049 4.220 4.170 0.001 0.000 0.287 18 I C -0.377 175.861 176.117 0.201 0.000 1.023 18 I CA -0.995 60.514 61.300 0.348 0.000 1.083 18 I CB 2.291 40.537 38.000 0.409 0.000 1.245 18 I HN 0.075 nan 8.210 nan 0.000 0.434 19 D N 5.798 126.285 120.400 0.144 0.000 2.382 19 D HA 0.096 4.737 4.640 0.001 0.000 0.245 19 D C 0.967 177.332 176.300 0.109 0.000 1.120 19 D CA -0.335 53.713 54.000 0.080 0.000 0.890 19 D CB 2.036 42.851 40.800 0.026 0.000 1.201 19 D HN 0.609 nan 8.370 nan 0.000 0.433 20 A N 3.293 126.165 122.820 0.087 0.000 1.917 20 A HA -0.272 4.048 4.320 0.001 0.000 0.219 20 A C 2.263 179.871 177.584 0.040 0.000 1.182 20 A CA 1.877 53.973 52.037 0.099 0.000 0.633 20 A CB -0.647 18.410 19.000 0.096 0.000 0.819 20 A HN 0.756 nan 8.150 nan 0.000 0.448 21 R N -1.046 119.466 120.500 0.021 0.000 2.091 21 R HA -0.133 4.208 4.340 0.001 0.000 0.238 21 R C 2.178 178.482 176.300 0.007 0.000 1.136 21 R CA 2.085 58.178 56.100 -0.013 0.000 0.959 21 R CB -0.629 29.670 30.300 -0.002 0.000 0.856 21 R HN 0.480 nan 8.270 nan 0.000 0.437 22 T N 1.169 115.764 114.554 0.069 0.000 2.708 22 T HA -0.126 4.225 4.350 0.001 0.000 0.266 22 T C 1.826 176.654 174.700 0.214 0.000 1.037 22 T CA 1.468 63.648 62.100 0.134 0.000 1.146 22 T CB -0.058 68.907 68.868 0.161 0.000 0.865 22 T HN 0.163 nan 8.240 nan 0.000 0.435 23 M N 1.052 120.779 119.600 0.210 0.000 2.080 23 M HA -0.102 4.379 4.480 0.001 0.000 0.260 23 M C 2.297 178.614 176.300 0.028 0.000 1.068 23 M CA 1.574 57.020 55.300 0.243 0.000 1.109 23 M CB -1.117 31.645 32.600 0.269 0.000 1.342 23 M HN 0.390 nan 8.290 nan 0.000 0.405 24 E N 0.465 120.481 120.200 -0.307 0.000 2.072 24 E HA -0.131 4.219 4.350 0.001 0.000 0.191 24 E C 2.054 178.515 176.600 -0.231 0.000 0.985 24 E CA 0.913 56.859 56.400 -0.757 0.000 0.801 24 E CB 0.022 29.127 29.700 -0.991 0.000 0.750 24 E HN 0.471 nan 8.360 nan 0.000 0.452 25 I N 0.199 120.731 120.570 -0.064 0.000 2.179 25 I HA -0.273 3.897 4.170 0.001 0.000 0.242 25 I C 2.531 178.776 176.117 0.214 0.000 1.088 25 I CA 1.437 62.754 61.300 0.028 0.000 1.357 25 I CB -0.471 37.554 38.000 0.041 0.000 1.051 25 I HN 0.296 nan 8.210 nan 0.000 0.409 26 H N -0.413 118.795 119.070 0.231 0.000 2.353 26 H HA -0.269 4.288 4.556 0.001 0.000 0.298 26 H C 2.424 178.026 175.328 0.457 0.000 1.103 26 H CA 1.885 58.164 56.048 0.386 0.000 1.293 26 H CB 0.111 30.204 29.762 0.552 0.000 1.372 26 H HN 0.398 nan 8.280 nan 0.000 0.501 27 H N -0.588 118.663 119.070 0.301 0.000 2.276 27 H HA -0.083 4.473 4.556 0.001 0.000 0.307 27 H C 2.254 177.652 175.328 0.117 0.000 1.061 27 H CA 1.841 57.998 56.048 0.181 0.000 1.336 27 H CB 0.035 29.738 29.762 -0.099 0.000 1.396 27 H HN 0.489 nan 8.280 nan 0.000 0.503 28 T N -1.385 113.167 114.554 -0.003 0.000 3.088 28 T HA 0.055 4.405 4.350 0.001 0.000 0.259 28 T C 1.534 176.158 174.700 -0.127 0.000 1.122 28 T CA 0.309 62.340 62.100 -0.115 0.000 1.095 28 T CB 0.298 69.146 68.868 -0.033 0.000 0.930 28 T HN 0.166 nan 8.240 nan 0.000 0.508 29 K N 0.162 120.492 120.400 -0.117 0.000 2.324 29 K HA 0.221 4.541 4.320 0.001 0.000 0.222 29 K C 2.291 178.712 176.600 -0.299 0.000 1.107 29 K CA 0.409 56.560 56.287 -0.227 0.000 0.873 29 K CB -0.547 31.769 32.500 -0.306 0.000 1.270 29 K HN 0.338 nan 8.250 nan 0.000 0.456 30 H N 0.688 119.639 119.070 -0.198 0.000 2.293 30 H HA -0.106 4.450 4.556 0.001 0.000 0.300 30 H C 2.206 177.257 175.328 -0.461 0.000 1.082 30 H CA 1.760 57.567 56.048 -0.401 0.000 1.308 30 H CB -0.234 29.277 29.762 -0.417 0.000 1.375 30 H HN 0.429 nan 8.280 nan 0.000 0.495 31 H N 0.339 119.330 119.070 -0.130 0.000 2.357 31 H HA -0.137 4.420 4.556 0.001 0.000 0.301 31 H C 2.477 177.784 175.328 -0.035 0.000 1.082 31 H CA 0.977 57.020 56.048 -0.008 0.000 1.342 31 H CB 0.464 30.343 29.762 0.196 0.000 1.389 31 H HN 0.160 nan 8.280 nan 0.000 0.511 32 Q N 0.415 120.158 119.800 -0.095 0.000 2.112 32 Q HA -0.134 4.206 4.340 0.001 0.000 0.206 32 Q C 2.215 178.138 176.000 -0.129 0.000 0.987 32 Q CA 2.539 58.239 55.803 -0.172 0.000 0.858 32 Q CB -0.497 28.131 28.738 -0.184 0.000 0.905 32 Q HN 0.372 nan 8.270 nan 0.000 0.420 33 T N -0.191 114.247 114.554 -0.193 0.000 2.821 33 T HA -0.126 4.225 4.350 0.001 0.000 0.267 33 T C 1.117 175.757 174.700 -0.100 0.000 1.046 33 T CA 1.353 63.333 62.100 -0.199 0.000 1.139 33 T CB -0.393 68.286 68.868 -0.316 0.000 0.871 33 T HN 0.334 nan 8.240 nan 0.000 0.454 34 Y N 1.026 121.356 120.300 0.051 0.000 2.224 34 Y HA -0.061 4.490 4.550 0.001 0.000 0.289 34 Y C 2.510 178.458 175.900 0.080 0.000 1.146 34 Y CA -0.244 57.915 58.100 0.098 0.000 1.182 34 Y CB -1.214 37.342 38.460 0.160 0.000 0.983 34 Y HN 0.036 nan 8.280 nan 0.000 0.524 35 V N 0.204 120.201 119.914 0.138 0.000 2.270 35 V HA -0.259 3.861 4.120 0.001 0.000 0.245 35 V C 1.965 178.071 176.094 0.019 0.000 1.043 35 V CA 2.092 64.380 62.300 -0.021 0.000 1.014 35 V CB -0.621 31.093 31.823 -0.183 0.000 0.645 35 V HN 0.296 nan 8.190 nan 0.000 0.447 36 D N 0.500 120.896 120.400 -0.007 0.000 2.116 36 D HA -0.170 4.470 4.640 0.001 0.000 0.193 36 D C 1.947 178.259 176.300 0.020 0.000 0.998 36 D CA 1.443 55.438 54.000 -0.009 0.000 0.836 36 D CB -0.434 40.347 40.800 -0.031 0.000 0.951 36 D HN 0.373 nan 8.370 nan 0.000 0.449 37 N N 0.071 118.804 118.700 0.055 0.000 2.376 37 N HA 0.039 4.779 4.740 0.001 0.000 0.177 37 N C 1.604 177.168 175.510 0.089 0.000 1.024 37 N CA 0.782 53.875 53.050 0.072 0.000 0.893 37 N CB -0.044 38.504 38.487 0.101 0.000 0.980 37 N HN 0.118 nan 8.380 nan 0.000 0.439 38 A N 1.321 124.216 122.820 0.125 0.000 1.872 38 A HA -0.060 4.260 4.320 0.001 0.000 0.214 38 A C 1.976 179.572 177.584 0.021 0.000 1.187 38 A CA 1.089 53.209 52.037 0.138 0.000 0.614 38 A CB -0.424 18.764 19.000 0.312 0.000 0.826 38 A HN 0.162 nan 8.150 nan 0.000 0.442 39 N N -0.040 118.655 118.700 -0.007 0.000 2.205 39 N HA -0.152 4.588 4.740 0.001 0.000 0.186 39 N C 1.845 177.330 175.510 -0.043 0.000 1.015 39 N CA 1.692 54.699 53.050 -0.071 0.000 0.862 39 N CB -0.308 38.149 38.487 -0.049 0.000 0.986 39 N HN 0.586 nan 8.380 nan 0.000 0.429 40 K N 0.717 121.111 120.400 -0.011 0.000 2.076 40 K HA 0.194 4.515 4.320 0.001 0.000 0.204 40 K C 1.954 178.555 176.600 0.002 0.000 1.051 40 K CA 1.006 57.291 56.287 -0.003 0.000 0.949 40 K CB -0.730 31.773 32.500 0.006 0.000 0.726 40 K HN 0.210 nan 8.250 nan 0.000 0.443 41 A N 0.290 123.117 122.820 0.011 0.000 2.121 41 A HA 0.260 4.580 4.320 0.001 0.000 0.218 41 A C 2.166 179.754 177.584 0.006 0.000 1.154 41 A CA 1.274 53.320 52.037 0.016 0.000 0.679 41 A CB -0.433 18.586 19.000 0.031 0.000 0.795 41 A HN 0.473 nan 8.150 nan 0.000 0.458 42 L N -1.203 120.009 121.223 -0.018 0.000 2.590 42 L HA 0.058 4.399 4.340 0.001 0.000 0.227 42 L C 0.954 177.818 176.870 -0.010 0.000 1.099 42 L CA -0.023 54.803 54.840 -0.023 0.000 0.872 42 L CB 0.182 42.169 42.059 -0.120 0.000 1.088 42 L HN 0.318 nan 8.230 nan 0.000 0.479 43 E N 0.374 120.564 120.200 -0.017 0.000 2.414 43 E HA 0.231 4.582 4.350 0.001 0.000 0.263 43 E C 1.010 177.614 176.600 0.006 0.000 1.000 43 E CA 0.401 56.794 56.400 -0.011 0.000 0.914 43 E CB 0.730 30.423 29.700 -0.012 0.000 0.948 43 E HN 0.550 nan 8.360 nan 0.000 0.444 44 G N 2.987 111.789 108.800 0.003 0.000 2.249 44 G HA2 -0.254 3.706 3.960 0.001 0.000 0.273 44 G HA3 -0.254 3.706 3.960 0.001 0.000 0.273 44 G C 0.357 175.272 174.900 0.024 0.000 1.036 44 G CA 0.704 45.810 45.100 0.009 0.000 0.824 44 G HN 0.844 nan 8.290 nan 0.000 0.504 45 T N -1.604 112.970 114.554 0.034 0.000 2.864 45 T HA 0.556 4.906 4.350 0.001 0.000 0.289 45 T C 0.889 175.595 174.700 0.011 0.000 1.082 45 T CA -0.224 61.922 62.100 0.077 0.000 1.009 45 T CB 1.140 70.113 68.868 0.175 0.000 1.234 45 T HN 0.005 nan 8.240 nan 0.000 0.526 46 E N 0.870 121.019 120.200 -0.084 0.000 2.481 46 E HA 0.093 4.444 4.350 0.001 0.000 0.195 46 E C 0.289 176.589 176.600 -0.499 0.000 1.047 46 E CA 0.559 56.716 56.400 -0.404 0.000 0.867 46 E CB 0.033 29.305 29.700 -0.713 0.000 0.858 46 E HN 0.580 nan 8.360 nan 0.000 0.513 47 F N -0.302 119.641 119.950 -0.011 0.000 2.668 47 F HA 0.375 4.902 4.527 0.001 0.000 0.301 47 F C 1.787 177.569 175.800 -0.030 0.000 1.106 47 F CA -0.241 57.756 58.000 -0.004 0.000 1.289 47 F CB 0.190 39.195 39.000 0.009 0.000 1.006 47 F HN -0.069 nan 8.300 nan 0.000 0.535 48 A N -0.258 122.602 122.820 0.066 0.000 2.066 48 A HA -0.082 4.238 4.320 0.001 0.000 0.218 48 A C 1.827 179.404 177.584 -0.012 0.000 1.157 48 A CA 1.455 53.476 52.037 -0.027 0.000 0.670 48 A CB -0.308 18.667 19.000 -0.041 0.000 0.804 48 A HN 0.271 nan 8.150 nan 0.000 0.453 49 D N -0.611 119.805 120.400 0.027 0.000 2.354 49 D HA 0.138 4.778 4.640 0.001 0.000 0.209 49 D C 0.273 176.631 176.300 0.096 0.000 1.015 49 D CA -0.031 53.997 54.000 0.047 0.000 0.867 49 D CB 0.155 40.967 40.800 0.019 0.000 0.933 49 D HN 0.338 nan 8.370 nan 0.000 0.520 50 L N 3.223 124.524 121.223 0.130 0.000 2.485 50 L HA 0.088 4.428 4.340 0.001 0.000 0.275 50 L C -1.827 175.186 176.870 0.238 0.000 1.207 50 L CA -1.245 53.697 54.840 0.170 0.000 0.855 50 L CB 0.027 42.212 42.059 0.211 0.000 1.114 50 L HN -0.166 nan 8.230 nan 0.000 0.485 51 P HA -0.056 nan 4.420 nan 0.000 0.268 51 P C 0.757 178.139 177.300 0.137 0.000 1.205 51 P CA -0.096 63.095 63.100 0.152 0.000 0.771 51 P CB 1.187 32.931 31.700 0.073 0.000 0.858 52 V N 3.129 123.052 119.914 0.015 0.000 2.380 52 V HA -0.257 3.864 4.120 0.001 0.000 0.251 52 V C 2.150 178.201 176.094 -0.072 0.000 1.063 52 V CA 2.054 64.275 62.300 -0.132 0.000 1.055 52 V CB -0.824 30.654 31.823 -0.575 0.000 0.657 52 V HN 0.566 nan 8.190 nan 0.000 0.455 53 E N -1.061 119.086 120.200 -0.088 0.000 2.204 53 E HA -0.248 4.102 4.350 0.001 0.000 0.194 53 E C 2.145 178.720 176.600 -0.041 0.000 0.989 53 E CA 1.158 57.506 56.400 -0.086 0.000 0.824 53 E CB 0.030 29.677 29.700 -0.089 0.000 0.756 53 E HN 0.583 nan 8.360 nan 0.000 0.477 54 Q N 0.650 120.453 119.800 0.005 0.000 2.123 54 Q HA -0.070 4.271 4.340 0.001 0.000 0.196 54 Q C 2.002 178.034 176.000 0.053 0.000 0.958 54 Q CA 0.545 56.366 55.803 0.030 0.000 0.841 54 Q CB -0.127 28.643 28.738 0.053 0.000 0.915 54 Q HN 0.212 nan 8.270 nan 0.000 0.455 55 L N 0.903 122.183 121.223 0.094 0.000 1.990 55 L HA -0.171 4.169 4.340 0.001 0.000 0.213 55 L C 2.087 178.972 176.870 0.025 0.000 1.072 55 L CA 2.168 57.071 54.840 0.105 0.000 0.755 55 L CB -0.755 41.426 42.059 0.202 0.000 0.889 55 L HN 0.544 nan 8.230 nan 0.000 0.432 56 I N -3.038 117.534 120.570 0.004 0.000 2.756 56 I HA -0.220 3.951 4.170 0.001 0.000 0.262 56 I C 1.942 178.028 176.117 -0.053 0.000 1.225 56 I CA 1.154 62.431 61.300 -0.039 0.000 1.472 56 I CB -0.641 37.315 38.000 -0.073 0.000 1.094 56 I HN 0.434 nan 8.210 nan 0.000 0.454 57 Q N 1.533 121.310 119.800 -0.040 0.000 2.435 57 Q HA -0.052 4.289 4.340 0.001 0.000 0.207 57 Q C 0.588 176.575 176.000 -0.021 0.000 0.956 57 Q CA 0.763 56.545 55.803 -0.036 0.000 0.917 57 Q CB 0.113 28.835 28.738 -0.026 0.000 0.997 57 Q HN 0.783 nan 8.270 nan 0.000 0.497 58 Q N -0.720 119.069 119.800 -0.018 0.000 2.506 58 Q HA 0.219 4.559 4.340 0.001 0.000 0.380 58 Q C 0.409 176.363 176.000 -0.077 0.000 0.867 58 Q CA -0.105 55.688 55.803 -0.017 0.000 1.093 58 Q CB 0.214 28.976 28.738 0.040 0.000 1.388 58 Q HN 0.225 nan 8.270 nan 0.000 0.400 59 L N 0.780 121.957 121.223 -0.077 0.000 2.217 59 L HA -0.136 4.205 4.340 0.001 0.000 0.211 59 L C 2.157 178.976 176.870 -0.086 0.000 1.107 59 L CA 1.329 56.108 54.840 -0.101 0.000 0.783 59 L CB -0.302 41.717 42.059 -0.067 0.000 0.919 59 L HN 0.536 nan 8.230 nan 0.000 0.442 60 D N 1.715 122.085 120.400 -0.051 0.000 2.221 60 D HA -0.272 4.369 4.640 0.001 0.000 0.204 60 D C 1.697 177.982 176.300 -0.025 0.000 0.982 60 D CA 1.334 55.316 54.000 -0.030 0.000 0.857 60 D CB -0.101 40.691 40.800 -0.012 0.000 0.934 60 D HN 0.512 nan 8.370 nan 0.000 0.475 61 R N 0.085 120.565 120.500 -0.034 0.000 2.509 61 R HA 0.392 4.733 4.340 0.001 0.000 0.300 61 R C 0.100 176.376 176.300 -0.040 0.000 0.985 61 R CA -0.496 55.612 56.100 0.014 0.000 1.092 61 R CB 0.253 30.613 30.300 0.099 0.000 1.237 61 R HN -0.082 nan 8.270 nan 0.000 0.546 62 V N 3.223 123.012 119.914 -0.208 0.000 2.732 62 V HA 0.243 4.364 4.120 0.001 0.000 0.297 62 V C -1.899 174.132 176.094 -0.106 0.000 1.060 62 V CA -2.214 59.878 62.300 -0.347 0.000 1.038 62 V CB 1.441 33.010 31.823 -0.424 0.000 1.003 62 V HN 0.222 nan 8.190 nan 0.000 0.481 63 P HA 0.006 nan 4.420 nan 0.000 0.260 63 P C 0.488 177.780 177.300 -0.013 0.000 1.172 63 P CA 0.449 63.556 63.100 0.012 0.000 0.760 63 P CB 0.455 32.180 31.700 0.042 0.000 0.773 64 A N 4.573 127.392 122.820 -0.002 0.000 1.958 64 A HA -0.242 4.078 4.320 0.001 0.000 0.221 64 A C 1.751 179.335 177.584 -0.000 0.000 1.178 64 A CA 2.100 54.135 52.037 -0.004 0.000 0.642 64 A CB -0.976 18.026 19.000 0.004 0.000 0.816 64 A HN 0.674 nan 8.150 nan 0.000 0.453 65 D N -1.143 119.260 120.400 0.006 0.000 2.371 65 D HA -0.075 4.565 4.640 0.001 0.000 0.221 65 D C 1.291 177.597 176.300 0.010 0.000 0.986 65 D CA 0.997 55.003 54.000 0.010 0.000 0.899 65 D CB -0.137 40.671 40.800 0.014 0.000 0.902 65 D HN 0.508 nan 8.370 nan 0.000 0.530 66 K N -0.296 120.104 120.400 -0.000 0.000 2.402 66 K HA 0.107 4.427 4.320 0.001 0.000 0.204 66 K C 1.845 178.435 176.600 -0.017 0.000 1.056 66 K CA -0.265 56.020 56.287 -0.004 0.000 1.069 66 K CB 0.835 33.330 32.500 -0.008 0.000 0.888 66 K HN -0.090 nan 8.250 nan 0.000 0.546 67 K N 0.898 121.284 120.400 -0.023 0.000 2.057 67 K HA -0.086 4.234 4.320 0.001 0.000 0.206 67 K C 1.899 178.497 176.600 -0.004 0.000 1.050 67 K CA 1.539 57.807 56.287 -0.031 0.000 0.935 67 K CB -0.098 32.383 32.500 -0.031 0.000 0.715 67 K HN 0.205 nan 8.250 nan 0.000 0.439 68 G N 0.508 109.316 108.800 0.013 0.000 2.446 68 G HA2 -0.274 3.686 3.960 0.001 0.000 0.217 68 G HA3 -0.274 3.686 3.960 0.001 0.000 0.217 68 G C 1.543 176.472 174.900 0.050 0.000 1.168 68 G CA 0.981 46.101 45.100 0.033 0.000 0.771 68 G HN 0.434 nan 8.290 nan 0.000 0.551 69 A N -0.056 122.793 122.820 0.048 0.000 2.015 69 A HA 0.259 4.580 4.320 0.001 0.000 0.219 69 A C 2.377 180.006 177.584 0.074 0.000 1.163 69 A CA 0.938 53.016 52.037 0.068 0.000 0.646 69 A CB -0.200 18.835 19.000 0.058 0.000 0.806 69 A HN 0.370 nan 8.150 nan 0.000 0.448 70 L N -1.643 119.608 121.223 0.046 0.000 2.168 70 L HA 0.001 4.342 4.340 0.001 0.000 0.203 70 L C 2.666 179.567 176.870 0.052 0.000 1.078 70 L CA 0.915 55.787 54.840 0.053 0.000 0.780 70 L CB -0.420 41.640 42.059 0.002 0.000 0.939 70 L HN 0.437 nan 8.230 nan 0.000 0.451 71 R N 0.683 121.199 120.500 0.027 0.000 2.094 71 R HA -0.217 4.124 4.340 0.001 0.000 0.239 71 R C 2.076 178.396 176.300 0.035 0.000 1.137 71 R CA 2.201 58.312 56.100 0.019 0.000 0.943 71 R CB -0.150 30.162 30.300 0.020 0.000 0.850 71 R HN 0.349 nan 8.270 nan 0.000 0.433 72 N N 0.326 119.067 118.700 0.068 0.000 2.106 72 N HA -0.117 4.623 4.740 0.001 0.000 0.188 72 N C 1.311 176.849 175.510 0.047 0.000 1.029 72 N CA 1.425 54.531 53.050 0.093 0.000 0.848 72 N CB -0.349 38.232 38.487 0.156 0.000 1.007 72 N HN 0.373 nan 8.380 nan 0.000 0.423 73 N N 0.232 118.997 118.700 0.108 0.000 2.436 73 N HA 0.107 4.848 4.740 0.001 0.000 0.178 73 N C 1.593 177.203 175.510 0.167 0.000 1.026 73 N CA 0.598 53.752 53.050 0.173 0.000 0.880 73 N CB 0.016 38.650 38.487 0.246 0.000 1.061 73 N HN 0.123 nan 8.380 nan 0.000 0.434 74 A N 1.246 124.171 122.820 0.175 0.000 1.898 74 A HA 0.022 4.343 4.320 0.001 0.000 0.216 74 A C 2.307 179.904 177.584 0.023 0.000 1.181 74 A CA 1.892 54.041 52.037 0.188 0.000 0.620 74 A CB -1.187 17.956 19.000 0.238 0.000 0.819 74 A HN 0.327 nan 8.150 nan 0.000 0.442 75 G N -0.303 108.476 108.800 -0.034 0.000 2.491 75 G HA2 -0.062 3.898 3.960 0.001 0.000 0.218 75 G HA3 -0.062 3.898 3.960 0.001 0.000 0.218 75 G C 1.599 176.376 174.900 -0.206 0.000 1.180 75 G CA 1.367 46.391 45.100 -0.127 0.000 0.774 75 G HN 0.740 nan 8.290 nan 0.000 0.562 76 G N -0.025 108.608 108.800 -0.278 0.000 2.469 76 G HA2 -0.331 3.629 3.960 0.001 0.000 0.219 76 G HA3 -0.331 3.629 3.960 0.001 0.000 0.219 76 G C 1.659 176.494 174.900 -0.108 0.000 1.150 76 G CA 1.581 46.361 45.100 -0.534 0.000 0.763 76 G HN 0.561 nan 8.290 nan 0.000 0.561 77 H N 1.324 120.358 119.070 -0.061 0.000 2.321 77 H HA 0.145 4.702 4.556 0.001 0.000 0.300 77 H C 2.685 177.964 175.328 -0.083 0.000 1.087 77 H CA 1.736 57.826 56.048 0.070 0.000 1.319 77 H CB -0.556 29.244 29.762 0.063 0.000 1.379 77 H HN 0.272 nan 8.280 nan 0.000 0.501 78 A N 0.576 123.236 122.820 -0.266 0.000 1.933 78 A HA -0.200 4.121 4.320 0.001 0.000 0.218 78 A C 2.272 179.649 177.584 -0.344 0.000 1.175 78 A CA 1.709 53.539 52.037 -0.344 0.000 0.628 78 A CB -0.384 18.446 19.000 -0.284 0.000 0.814 78 A HN 0.521 nan 8.150 nan 0.000 0.444 79 N N -0.402 118.039 118.700 -0.432 0.000 2.080 79 N HA -0.113 4.627 4.740 0.001 0.000 0.189 79 N C 1.549 176.625 175.510 -0.723 0.000 1.036 79 N CA 1.853 54.449 53.050 -0.757 0.000 0.846 79 N CB -0.730 36.992 38.487 -1.275 0.000 1.015 79 N HN 0.722 nan 8.380 nan 0.000 0.423 80 H N 0.015 118.748 119.070 -0.561 0.000 2.389 80 H HA 0.152 4.708 4.556 0.001 0.000 0.299 80 H C 2.142 176.989 175.328 -0.801 0.000 1.081 80 H CA 1.343 56.952 56.048 -0.732 0.000 1.345 80 H CB -0.031 29.166 29.762 -0.941 0.000 1.393 80 H HN 0.101 nan 8.280 nan 0.000 0.520 81 S N 0.284 115.814 115.700 -0.283 0.000 2.359 81 S HA -0.220 4.250 4.470 0.001 0.000 0.224 81 S C 2.159 176.750 174.600 -0.014 0.000 1.035 81 S CA 1.378 59.592 58.200 0.023 0.000 1.018 81 S CB -0.239 62.935 63.200 -0.043 0.000 0.876 81 S HN 0.394 nan 8.310 nan 0.000 0.448 82 M N 0.158 119.710 119.600 -0.081 0.000 2.086 82 M HA -0.133 4.347 4.480 0.001 0.000 0.261 82 M C 1.964 178.316 176.300 0.086 0.000 1.067 82 M CA 1.642 56.950 55.300 0.013 0.000 1.116 82 M CB -0.320 32.292 32.600 0.021 0.000 1.348 82 M HN 0.337 nan 8.290 nan 0.000 0.407 83 F N 0.357 120.194 119.950 -0.188 0.000 2.091 83 F HA -0.267 4.260 4.527 0.000 0.000 0.299 83 F C 1.506 177.353 175.800 0.079 0.000 1.103 83 F CA 1.843 59.781 58.000 -0.103 0.000 1.228 83 F CB -0.994 37.840 39.000 -0.277 0.000 0.984 83 F HN 0.288 nan 8.300 nan 0.000 0.477 84 W N 0.283 121.694 121.300 0.185 0.000 2.358 84 W HA -0.187 4.473 4.660 0.000 0.000 0.303 84 W C 2.494 179.075 176.519 0.104 0.000 1.208 84 W CA 0.788 58.196 57.345 0.105 0.000 1.274 84 W CB -0.788 28.726 29.460 0.091 0.000 1.138 84 W HN 0.031 nan 8.180 nan 0.000 0.515 85 Q N 0.249 120.221 119.800 0.286 0.000 2.167 85 Q HA -0.145 4.195 4.340 0.001 0.000 0.202 85 Q C 1.893 177.972 176.000 0.133 0.000 0.970 85 Q CA 1.360 57.275 55.803 0.186 0.000 0.855 85 Q CB -0.407 28.412 28.738 0.135 0.000 0.911 85 Q HN 0.505 nan 8.270 nan 0.000 0.438 86 I N -3.213 117.416 120.570 0.099 0.000 3.684 86 I HA 0.125 4.295 4.170 0.001 0.000 0.304 86 I C 0.506 176.565 176.117 -0.097 0.000 1.278 86 I CA 0.465 61.771 61.300 0.010 0.000 1.272 86 I CB -0.109 37.919 38.000 0.048 0.000 1.029 86 I HN -0.081 nan 8.210 nan 0.000 0.458 87 M N 0.771 120.352 119.600 -0.031 0.000 2.598 87 M HA 0.765 5.246 4.480 0.001 0.000 0.317 87 M C 0.183 176.447 176.300 -0.059 0.000 1.201 87 M CA -0.452 54.767 55.300 -0.136 0.000 0.971 87 M CB 2.042 34.550 32.600 -0.153 0.000 1.657 87 M HN 0.245 nan 8.290 nan 0.000 0.470 88 G N 0.701 109.368 108.800 -0.221 0.000 2.601 88 G HA2 0.383 4.344 3.960 0.001 0.000 0.291 88 G HA3 0.383 4.344 3.960 0.001 0.000 0.291 88 G C -2.277 172.486 174.900 -0.228 0.000 1.456 88 G CA -0.665 44.316 45.100 -0.198 0.000 0.804 88 G HN 0.640 nan 8.290 nan 0.000 0.499 89 Q N -0.146 119.547 119.800 -0.178 0.000 2.267 89 Q HA 0.645 4.985 4.340 0.001 0.000 0.255 89 Q C 0.299 176.280 176.000 -0.032 0.000 0.923 89 Q CA 0.439 56.188 55.803 -0.091 0.000 0.925 89 Q CB 1.193 29.892 28.738 -0.065 0.000 1.195 89 Q HN 1.501 nan 8.270 nan 0.000 0.417 97 N N 2.077 120.833 118.700 0.094 0.000 2.420 97 N HA 0.441 5.182 4.740 0.001 0.000 0.262 97 N C -0.219 175.355 175.510 0.106 0.000 1.144 97 N CA 0.861 53.996 53.050 0.142 0.000 0.952 97 N CB 0.240 38.854 38.487 0.212 0.000 1.081 97 N HN 0.655 nan 8.380 nan 0.000 0.480 98 Q N 2.549 122.256 119.800 -0.155 0.000 2.456 98 Q HA 0.476 4.817 4.340 0.001 0.000 0.284 98 Q C -2.487 172.939 176.000 -0.957 0.000 1.061 98 Q CA -1.732 53.580 55.803 -0.819 0.000 0.799 98 Q CB 2.544 30.870 28.738 -0.686 0.000 1.445 98 Q HN 0.489 nan 8.270 nan 0.000 0.411 99 P HA 0.150 nan 4.420 nan 0.000 0.275 99 P C -0.763 176.209 177.300 -0.548 0.000 1.266 99 P CA -0.097 62.475 63.100 -0.879 0.000 0.793 99 P CB 0.960 31.999 31.700 -1.101 0.000 1.074 100 S N -2.931 112.581 115.700 -0.314 0.000 2.819 100 S HA 0.740 5.211 4.470 0.001 0.000 0.299 100 S C 0.327 174.835 174.600 -0.153 0.000 1.192 100 S CA -0.001 58.064 58.200 -0.224 0.000 0.847 100 S CB 0.784 63.893 63.200 -0.151 0.000 1.224 100 S HN 0.904 nan 8.310 nan 0.000 0.537 101 G N 1.731 110.467 108.800 -0.106 0.000 2.552 101 G HA2 -0.317 3.644 3.960 0.001 0.000 0.265 101 G HA3 -0.317 3.644 3.960 0.001 0.000 0.265 101 G C 0.563 175.427 174.900 -0.060 0.000 1.234 101 G CA 0.876 45.941 45.100 -0.058 0.000 0.944 101 G HN 1.495 nan 8.290 nan 0.000 0.568 102 E N -0.092 120.107 120.200 -0.002 0.000 2.274 102 E HA 0.066 4.417 4.350 0.001 0.000 0.194 102 E C 2.471 179.022 176.600 -0.083 0.000 0.996 102 E CA 1.428 57.848 56.400 0.033 0.000 0.840 102 E CB -0.027 29.771 29.700 0.164 0.000 0.772 102 E HN 0.586 nan 8.360 nan 0.000 0.491 103 L N 0.799 121.912 121.223 -0.183 0.000 2.072 103 L HA -0.005 4.336 4.340 0.001 0.000 0.205 103 L C 2.182 178.820 176.870 -0.387 0.000 1.079 103 L CA 1.203 55.765 54.840 -0.464 0.000 0.752 103 L CB -0.536 41.344 42.059 -0.298 0.000 0.906 103 L HN 0.284 nan 8.230 nan 0.000 0.436 104 L N -0.184 120.848 121.223 -0.318 0.000 2.046 104 L HA -0.195 4.146 4.340 0.001 0.000 0.208 104 L C 1.958 178.702 176.870 -0.209 0.000 1.077 104 L CA 1.912 56.560 54.840 -0.320 0.000 0.747 104 L CB -1.081 40.786 42.059 -0.320 0.000 0.896 104 L HN 0.312 nan 8.230 nan 0.000 0.432 105 D N -0.177 120.127 120.400 -0.160 0.000 2.144 105 D HA -0.087 4.553 4.640 0.001 0.000 0.200 105 D C 2.152 178.388 176.300 -0.107 0.000 0.978 105 D CA 1.453 55.391 54.000 -0.105 0.000 0.833 105 D CB -0.133 40.627 40.800 -0.066 0.000 0.961 105 D HN 0.503 nan 8.370 nan 0.000 0.470 106 A N 0.059 122.785 122.820 -0.157 0.000 2.067 106 A HA 0.012 4.332 4.320 0.001 0.000 0.217 106 A C 2.255 179.737 177.584 -0.169 0.000 1.156 106 A CA 0.367 52.307 52.037 -0.162 0.000 0.683 106 A CB -0.369 18.488 19.000 -0.239 0.000 0.808 106 A HN 0.147 nan 8.150 nan 0.000 0.455 107 I N -0.253 120.222 120.570 -0.158 0.000 2.193 107 I HA -0.193 3.978 4.170 0.001 0.000 0.240 107 I C 2.093 178.256 176.117 0.077 0.000 1.084 107 I CA 0.823 62.120 61.300 -0.004 0.000 1.365 107 I CB -0.291 37.633 38.000 -0.126 0.000 1.064 107 I HN 0.245 nan 8.210 nan 0.000 0.410 108 N N 0.452 119.153 118.700 0.002 0.000 2.137 108 N HA -0.211 4.529 4.740 0.001 0.000 0.190 108 N C 1.969 177.478 175.510 -0.002 0.000 1.017 108 N CA 1.800 54.860 53.050 0.017 0.000 0.859 108 N CB -0.428 38.046 38.487 -0.023 0.000 1.002 108 N HN 0.351 nan 8.380 nan 0.000 0.428 109 S N 0.575 116.244 115.700 -0.051 0.000 2.343 109 S HA -0.035 4.435 4.470 0.001 0.000 0.212 109 S C 2.027 176.555 174.600 -0.120 0.000 1.033 109 S CA 1.650 59.806 58.200 -0.072 0.000 1.004 109 S CB -0.562 62.591 63.200 -0.078 0.000 0.977 109 S HN 0.316 nan 8.310 nan 0.000 0.427 110 A N -0.390 122.275 122.820 -0.258 0.000 2.019 110 A HA 0.154 4.475 4.320 0.001 0.000 0.219 110 A C 1.556 178.814 177.584 -0.543 0.000 1.164 110 A CA 1.378 53.120 52.037 -0.490 0.000 0.644 110 A CB -0.655 17.860 19.000 -0.807 0.000 0.805 110 A HN 0.661 nan 8.150 nan 0.000 0.449 111 F N -2.803 117.186 119.950 0.065 0.000 2.767 111 F HA 0.415 4.942 4.527 0.001 0.000 0.323 111 F C 1.867 177.702 175.800 0.059 0.000 1.091 111 F CA 0.178 58.233 58.000 0.093 0.000 1.192 111 F CB 0.351 39.457 39.000 0.177 0.000 1.056 111 F HN 0.351 nan 8.300 nan 0.000 0.571 112 G N 0.434 109.331 108.800 0.161 0.000 2.729 112 G HA2 -0.232 3.728 3.960 0.001 0.000 0.216 112 G HA3 -0.232 3.728 3.960 0.001 0.000 0.216 112 G C 0.377 175.330 174.900 0.088 0.000 1.252 112 G CA 0.223 45.381 45.100 0.097 0.000 0.751 112 G HN 0.738 nan 8.290 nan 0.000 0.527 113 S N -1.237 114.538 115.700 0.125 0.000 2.656 113 S HA 0.675 5.145 4.470 0.001 0.000 0.273 113 S C 0.353 175.046 174.600 0.155 0.000 1.168 113 S CA 0.333 58.594 58.200 0.101 0.000 0.817 113 S CB 1.278 64.507 63.200 0.047 0.000 1.146 113 S HN 1.223 nan 8.310 nan 0.000 0.475 114 F N 1.643 121.562 119.950 -0.051 0.000 2.186 114 F HA 0.052 4.579 4.527 0.001 0.000 0.299 114 F C 1.565 177.311 175.800 -0.090 0.000 1.090 114 F CA 1.799 59.743 58.000 -0.094 0.000 1.307 114 F CB -0.583 38.278 39.000 -0.232 0.000 1.019 114 F HN 0.628 nan 8.300 nan 0.000 0.489 115 D N 0.403 120.643 120.400 -0.267 0.000 2.144 115 D HA -0.104 4.536 4.640 0.001 0.000 0.200 115 D C 2.399 178.524 176.300 -0.291 0.000 0.978 115 D CA 1.387 55.163 54.000 -0.373 0.000 0.833 115 D CB -0.600 40.081 40.800 -0.198 0.000 0.961 115 D HN 0.372 nan 8.370 nan 0.000 0.470 116 A N 0.543 123.284 122.820 -0.131 0.000 1.930 116 A HA -0.142 4.179 4.320 0.001 0.000 0.217 116 A C 2.054 179.562 177.584 -0.126 0.000 1.175 116 A CA 0.907 52.902 52.037 -0.070 0.000 0.627 116 A CB -0.924 18.102 19.000 0.044 0.000 0.815 116 A HN 0.281 nan 8.150 nan 0.000 0.443 117 F N 0.964 120.749 119.950 -0.275 0.000 2.134 117 F HA -0.141 4.386 4.527 0.001 0.000 0.299 117 F C 1.965 177.518 175.800 -0.412 0.000 1.097 117 F CA 2.116 59.808 58.000 -0.512 0.000 1.264 117 F CB -0.333 38.407 39.000 -0.434 0.000 1.001 117 F HN 0.121 nan 8.300 nan 0.000 0.479 118 K N 0.024 119.871 120.400 -0.922 0.000 2.063 118 K HA -0.241 4.080 4.320 0.001 0.000 0.208 118 K C 2.316 178.681 176.600 -0.392 0.000 1.048 118 K CA 1.711 57.393 56.287 -1.007 0.000 0.928 118 K CB -0.463 31.236 32.500 -1.335 0.000 0.713 118 K HN 0.397 nan 8.250 nan 0.000 0.442 119 Q N 1.127 120.734 119.800 -0.323 0.000 2.096 119 Q HA -0.200 4.141 4.340 0.001 0.000 0.204 119 Q C 1.987 177.908 176.000 -0.133 0.000 0.982 119 Q CA 1.646 57.352 55.803 -0.162 0.000 0.850 119 Q CB 0.077 28.736 28.738 -0.131 0.000 0.901 119 Q HN 0.211 nan 8.270 nan 0.000 0.422 120 K N -0.707 119.577 120.400 -0.193 0.000 2.155 120 K HA -0.108 4.212 4.320 0.001 0.000 0.203 120 K C 1.927 178.447 176.600 -0.133 0.000 1.052 120 K CA 0.758 56.962 56.287 -0.138 0.000 0.948 120 K CB -0.130 32.288 32.500 -0.136 0.000 0.728 120 K HN 0.106 nan 8.250 nan 0.000 0.448 121 F N 2.000 121.708 119.950 -0.403 0.000 2.163 121 F HA -0.109 4.419 4.527 0.000 0.000 0.297 121 F C 1.901 177.613 175.800 -0.146 0.000 1.094 121 F CA 1.424 59.251 58.000 -0.289 0.000 1.290 121 F CB 0.138 38.859 39.000 -0.464 0.000 1.017 121 F HN 0.035 nan 8.300 nan 0.000 0.483 122 E N -0.205 120.025 120.200 0.050 0.000 2.077 122 E HA -0.263 4.087 4.350 0.001 0.000 0.193 122 E C 1.739 178.257 176.600 -0.136 0.000 0.989 122 E CA 1.512 57.890 56.400 -0.036 0.000 0.800 122 E CB -0.317 29.423 29.700 0.066 0.000 0.746 122 E HN 0.444 nan 8.360 nan 0.000 0.452 123 D N 0.311 120.648 120.400 -0.104 0.000 2.117 123 D HA -0.134 4.506 4.640 0.001 0.000 0.197 123 D C 1.876 178.106 176.300 -0.116 0.000 0.987 123 D CA 1.469 55.414 54.000 -0.092 0.000 0.829 123 D CB -0.024 40.740 40.800 -0.060 0.000 0.961 123 D HN 0.148 nan 8.370 nan 0.000 0.460 124 A N 0.331 123.060 122.820 -0.151 0.000 1.940 124 A HA -0.016 4.304 4.320 0.001 0.000 0.219 124 A C 2.329 179.781 177.584 -0.219 0.000 1.176 124 A CA 2.204 54.145 52.037 -0.160 0.000 0.631 124 A CB -0.970 17.928 19.000 -0.169 0.000 0.814 124 A HN 0.326 nan 8.150 nan 0.000 0.446 125 A N -0.391 122.228 122.820 -0.335 0.000 1.929 125 A HA -0.090 4.230 4.320 0.001 0.000 0.216 125 A C 2.093 179.540 177.584 -0.230 0.000 1.176 125 A CA 1.597 53.423 52.037 -0.352 0.000 0.628 125 A CB -0.325 18.386 19.000 -0.480 0.000 0.816 125 A HN 0.526 nan 8.150 nan 0.000 0.444 126 K N -1.351 118.941 120.400 -0.180 0.000 2.217 126 K HA -0.035 4.285 4.320 0.001 0.000 0.202 126 K C 1.609 178.169 176.600 -0.066 0.000 1.051 126 K CA 1.388 57.602 56.287 -0.123 0.000 0.952 126 K CB -0.136 32.305 32.500 -0.099 0.000 0.736 126 K HN 0.355 nan 8.250 nan 0.000 0.453 127 T N 0.351 114.869 114.554 -0.060 0.000 3.081 127 T HA 0.015 4.365 4.350 0.001 0.000 0.250 127 T C 0.266 174.975 174.700 0.015 0.000 1.100 127 T CA -0.069 62.023 62.100 -0.013 0.000 1.038 127 T CB 0.054 68.906 68.868 -0.027 0.000 0.962 127 T HN -0.059 nan 8.240 nan 0.000 0.516 128 R N 1.888 122.372 120.500 -0.026 0.000 2.357 128 R HA 0.191 4.531 4.340 0.001 0.000 0.330 128 R C -1.029 175.279 176.300 0.014 0.000 1.102 128 R CA -0.862 55.230 56.100 -0.013 0.000 0.974 128 R CB -1.501 28.753 30.300 -0.078 0.000 1.002 128 R HN 0.136 nan 8.270 nan 0.000 0.463 129 F N 5.094 124.992 119.950 -0.086 0.000 2.438 129 F HA 0.464 4.991 4.527 0.001 0.000 0.356 129 F C 1.247 176.973 175.800 -0.123 0.000 1.099 129 F CA 1.476 59.422 58.000 -0.089 0.000 1.185 129 F CB 0.665 39.624 39.000 -0.068 0.000 1.115 129 F HN 0.870 nan 8.300 nan 0.000 0.526 130 G N 3.341 111.753 108.800 -0.646 0.000 2.488 130 G HA2 -0.187 3.773 3.960 0.001 0.000 0.237 130 G HA3 -0.187 3.773 3.960 0.001 0.000 0.237 130 G C -0.722 173.888 174.900 -0.484 0.000 1.209 130 G CA -0.366 44.408 45.100 -0.544 0.000 0.929 130 G HN 0.819 nan 8.290 nan 0.000 0.578 131 S N 0.664 116.005 115.700 -0.598 0.000 2.554 131 S HA 0.793 5.264 4.470 0.001 0.000 0.278 131 S C 0.680 174.921 174.600 -0.599 0.000 1.242 131 S CA 0.807 58.425 58.200 -0.969 0.000 1.051 131 S CB 1.168 63.266 63.200 -1.837 0.000 0.986 131 S HN 2.190 nan 8.310 nan 0.000 0.502 132 G N 0.868 109.412 108.800 -0.425 0.000 2.325 132 G HA2 0.463 4.423 3.960 0.001 0.000 0.295 132 G HA3 0.463 4.423 3.960 0.001 0.000 0.295 132 G C -2.606 172.268 174.900 -0.042 0.000 1.274 132 G CA -0.861 44.255 45.100 0.027 0.000 0.857 132 G HN 0.547 nan 8.290 nan 0.000 0.499 133 W N -0.201 121.031 121.300 -0.113 0.000 3.032 133 W HA 0.767 5.428 4.660 0.001 0.000 0.335 133 W C 0.128 176.311 176.519 -0.560 0.000 1.154 133 W CA -0.165 56.903 57.345 -0.460 0.000 1.204 133 W CB 2.489 31.531 29.460 -0.697 0.000 1.416 133 W HN 0.895 nan 8.180 nan 0.000 0.521 134 A N 1.594 124.082 122.820 -0.554 0.000 2.340 134 A HA 0.915 5.235 4.320 0.001 0.000 0.331 134 A C -1.949 175.265 177.584 -0.616 0.000 1.140 134 A CA -0.545 51.156 52.037 -0.559 0.000 0.801 134 A CB 0.661 19.215 19.000 -0.744 0.000 1.234 134 A HN 0.654 nan 8.150 nan 0.000 0.469 135 W N 0.674 122.002 121.300 0.046 0.000 2.936 135 W HA 0.563 5.224 4.660 0.001 0.000 0.338 135 W C -0.785 176.023 176.519 0.481 0.000 1.121 135 W CA -0.607 56.916 57.345 0.296 0.000 1.209 135 W CB 1.886 31.455 29.460 0.181 0.000 1.420 135 W HN 0.517 nan 8.180 nan 0.000 0.516 136 L N 4.895 126.633 121.223 0.859 0.000 2.262 136 L HA 0.720 5.060 4.340 0.001 0.000 0.288 136 L C -0.418 176.762 176.870 0.517 0.000 1.035 136 L CA -0.890 54.374 54.840 0.707 0.000 0.820 136 L CB 0.277 42.745 42.059 0.681 0.000 1.204 136 L HN 0.307 nan 8.230 nan 0.000 0.424 137 V N 3.382 123.548 119.914 0.419 0.000 2.769 137 V HA 0.757 4.878 4.120 0.001 0.000 0.312 137 V C -0.396 175.847 176.094 0.249 0.000 1.058 137 V CA -0.814 61.650 62.300 0.275 0.000 0.952 137 V CB 1.778 33.705 31.823 0.173 0.000 1.019 137 V HN 0.412 nan 8.190 nan 0.000 0.445 138 V N 2.853 122.881 119.914 0.191 0.000 2.394 138 V HA 0.588 4.708 4.120 0.001 0.000 0.282 138 V C 0.084 176.238 176.094 0.100 0.000 1.031 138 V CA -0.471 61.930 62.300 0.169 0.000 0.881 138 V CB 1.218 33.136 31.823 0.158 0.000 0.982 138 V HN 0.885 nan 8.190 nan 0.000 0.451 139 K N 3.442 123.896 120.400 0.090 0.000 2.572 139 K HA 0.274 4.595 4.320 0.001 0.000 0.244 139 K C -0.351 176.275 176.600 0.043 0.000 0.965 139 K CA -0.446 55.874 56.287 0.056 0.000 0.943 139 K CB 0.717 33.254 32.500 0.061 0.000 1.154 139 K HN 0.803 nan 8.250 nan 0.000 0.447 140 D N 2.694 123.109 120.400 0.025 0.000 2.735 140 D HA -0.210 4.431 4.640 0.001 0.000 0.235 140 D C 0.798 177.110 176.300 0.020 0.000 1.175 140 D CA 2.031 56.040 54.000 0.015 0.000 0.683 140 D CB -0.867 39.940 40.800 0.012 0.000 1.008 140 D HN 0.945 nan 8.370 nan 0.000 0.416 141 G N -0.983 107.830 108.800 0.023 0.000 2.284 141 G HA2 -0.167 3.793 3.960 0.001 0.000 0.261 141 G HA3 -0.167 3.793 3.960 0.001 0.000 0.261 141 G C 0.499 175.451 174.900 0.087 0.000 0.997 141 G CA 1.382 46.503 45.100 0.034 0.000 0.621 141 G HN 1.256 nan 8.290 nan 0.000 0.534 142 K N 0.323 120.768 120.400 0.075 0.000 2.203 142 K HA 0.887 5.207 4.320 0.001 0.000 0.251 142 K C 0.108 176.762 176.600 0.091 0.000 0.944 142 K CA -0.495 55.829 56.287 0.062 0.000 0.829 142 K CB 1.133 33.644 32.500 0.018 0.000 1.125 142 K HN 0.632 nan 8.250 nan 0.000 0.430 143 L N 1.395 122.649 121.223 0.052 0.000 2.375 143 L HA 0.546 4.886 4.340 0.001 0.000 0.271 143 L C -0.302 176.669 176.870 0.169 0.000 1.107 143 L CA -0.571 54.350 54.840 0.136 0.000 0.806 143 L CB 1.565 43.692 42.059 0.113 0.000 1.146 143 L HN 0.895 nan 8.230 nan 0.000 0.447 144 D N 0.449 121.062 120.400 0.355 0.000 2.583 144 D HA 0.470 5.111 4.640 0.001 0.000 0.248 144 D C -1.491 175.134 176.300 0.542 0.000 1.209 144 D CA -0.248 54.005 54.000 0.420 0.000 0.848 144 D CB 2.695 43.646 40.800 0.251 0.000 1.431 144 D HN 0.039 nan 8.370 nan 0.000 0.436 145 V N 2.035 122.247 119.914 0.495 0.000 2.384 145 V HA 0.655 4.775 4.120 0.001 0.000 0.287 145 V C 0.022 176.273 176.094 0.261 0.000 1.020 145 V CA -0.477 62.060 62.300 0.395 0.000 0.850 145 V CB 1.177 33.178 31.823 0.297 0.000 0.987 145 V HN 0.493 nan 8.190 nan 0.000 0.436 146 V N 2.406 122.477 119.914 0.262 0.000 3.160 146 V HA 1.019 5.139 4.120 0.001 0.000 0.310 146 V C -0.397 175.839 176.094 0.237 0.000 1.181 146 V CA -0.617 61.810 62.300 0.212 0.000 1.047 146 V CB 2.206 34.151 31.823 0.204 0.000 1.068 146 V HN 0.878 nan 8.190 nan 0.000 0.441 147 S N 0.249 116.072 115.700 0.205 0.000 2.632 147 S HA 0.944 5.414 4.470 0.001 0.000 0.289 147 S C -0.387 174.381 174.600 0.280 0.000 1.115 147 S CA -0.012 58.332 58.200 0.240 0.000 0.889 147 S CB 1.935 65.165 63.200 0.050 0.000 1.116 147 S HN 2.052 nan 8.310 nan 0.000 0.486 148 T N -1.353 113.422 114.554 0.367 0.000 2.916 148 T HA 0.852 5.202 4.350 0.001 0.000 0.292 148 T C -0.154 174.695 174.700 0.249 0.000 1.064 148 T CA -0.744 61.538 62.100 0.302 0.000 1.011 148 T CB 1.246 70.345 68.868 0.386 0.000 1.152 148 T HN 1.336 nan 8.240 nan 0.000 0.510 149 A N 2.197 125.124 122.820 0.178 0.000 2.304 149 A HA 0.726 5.047 4.320 0.001 0.000 0.301 149 A C 0.830 178.538 177.584 0.206 0.000 1.132 149 A CA -0.526 51.587 52.037 0.127 0.000 0.819 149 A CB -0.471 18.573 19.000 0.072 0.000 1.094 149 A HN 1.048 nan 8.150 nan 0.000 0.492 150 N N 0.129 118.931 118.700 0.170 0.000 1.188 150 N HA -0.189 4.551 4.740 0.001 0.000 0.128 150 N C 0.097 176.060 175.510 0.755 0.000 0.759 150 N CA 1.603 54.885 53.050 0.386 0.000 0.905 150 N CB -0.671 37.977 38.487 0.270 0.000 1.156 150 N HN 0.763 nan 8.380 nan 0.000 0.553 151 Q N 1.981 122.087 119.800 0.510 0.000 2.201 151 Q HA 0.227 4.567 4.340 0.001 0.000 0.217 151 Q C -0.823 175.235 176.000 0.096 0.000 0.860 151 Q CA 0.112 56.071 55.803 0.260 0.000 0.984 151 Q CB -0.170 28.568 28.738 -0.000 0.000 1.095 151 Q HN 0.406 nan 8.270 nan 0.000 0.477 152 D N 1.666 122.156 120.400 0.150 0.000 2.382 152 D HA 0.068 4.708 4.640 0.001 0.000 0.240 152 D C 0.081 176.379 176.300 -0.003 0.000 1.146 152 D CA 0.429 54.461 54.000 0.053 0.000 0.897 152 D CB 0.755 41.599 40.800 0.073 0.000 1.197 152 D HN -0.055 nan 8.370 nan 0.000 0.432 153 N N 0.999 119.593 118.700 -0.177 0.000 2.249 153 N HA 0.221 4.961 4.740 0.001 0.000 0.296 153 N C -2.398 172.839 175.510 -0.456 0.000 1.051 153 N CA -1.955 50.808 53.050 -0.478 0.000 0.815 153 N CB 2.462 40.662 38.487 -0.479 0.000 1.487 153 N HN -0.178 nan 8.380 nan 0.000 0.475 154 P HA -0.002 nan 4.420 nan 0.000 0.223 154 P C 1.407 178.543 177.300 -0.273 0.000 1.144 154 P CA 0.815 63.685 63.100 -0.384 0.000 0.783 154 P CB 0.356 31.806 31.700 -0.417 0.000 0.771 155 L N -2.044 118.992 121.223 -0.311 0.000 2.265 155 L HA -0.127 4.213 4.340 0.001 0.000 0.215 155 L C 2.285 179.069 176.870 -0.144 0.000 1.117 155 L CA 1.293 56.012 54.840 -0.201 0.000 0.782 155 L CB -0.801 41.136 42.059 -0.204 0.000 0.914 155 L HN 0.032 nan 8.230 nan 0.000 0.441 156 M N -0.748 118.762 119.600 -0.150 0.000 2.476 156 M HA 0.096 4.577 4.480 0.001 0.000 0.262 156 M C 0.986 177.242 176.300 -0.072 0.000 1.079 156 M CA 0.772 56.012 55.300 -0.100 0.000 1.104 156 M CB -0.234 32.311 32.600 -0.092 0.000 1.409 156 M HN 0.349 nan 8.290 nan 0.000 0.467 157 G N 0.421 109.175 108.800 -0.077 0.000 2.619 157 G HA2 -0.177 3.784 3.960 0.001 0.000 0.686 157 G HA3 -0.177 3.784 3.960 0.001 0.000 0.686 157 G C -0.140 174.737 174.900 -0.039 0.000 1.256 157 G CA -0.295 44.775 45.100 -0.051 0.000 0.826 157 G HN 0.370 nan 8.290 nan 0.000 0.619 158 E N -0.103 120.083 120.200 -0.024 0.000 2.204 158 E HA 0.028 4.378 4.350 0.001 0.000 0.194 158 E C 2.729 179.325 176.600 -0.007 0.000 0.989 158 E CA 1.873 58.266 56.400 -0.012 0.000 0.824 158 E CB -0.170 29.528 29.700 -0.003 0.000 0.756 158 E HN 0.923 nan 8.360 nan 0.000 0.477 159 A N 0.379 123.194 122.820 -0.009 0.000 1.898 159 A HA -0.121 4.199 4.320 0.001 0.000 0.216 159 A C 2.008 179.590 177.584 -0.004 0.000 1.181 159 A CA 1.051 53.085 52.037 -0.005 0.000 0.620 159 A CB -0.245 18.752 19.000 -0.006 0.000 0.819 159 A HN 0.251 nan 8.150 nan 0.000 0.442 160 I N -1.205 119.359 120.570 -0.010 0.000 2.364 160 I HA -0.020 4.150 4.170 0.001 0.000 0.241 160 I C 2.706 178.822 176.117 -0.001 0.000 1.082 160 I CA 0.931 62.226 61.300 -0.008 0.000 1.401 160 I CB -0.126 37.863 38.000 -0.018 0.000 1.126 160 I HN 0.267 nan 8.210 nan 0.000 0.429 161 A N -0.019 122.794 122.820 -0.012 0.000 2.123 161 A HA 0.260 4.580 4.320 0.001 0.000 0.214 161 A C 1.917 179.509 177.584 0.015 0.000 1.152 161 A CA 0.941 52.976 52.037 -0.004 0.000 0.728 161 A CB -0.569 18.404 19.000 -0.045 0.000 0.814 161 A HN 0.610 nan 8.150 nan 0.000 0.464 162 G N -1.758 107.048 108.800 0.009 0.000 2.179 162 G HA2 -0.138 3.822 3.960 0.001 0.000 0.260 162 G HA3 -0.138 3.822 3.960 0.001 0.000 0.260 162 G C 0.425 175.337 174.900 0.021 0.000 0.977 162 G CA 0.842 45.953 45.100 0.019 0.000 0.641 162 G HN 1.951 nan 8.290 nan 0.000 0.533 163 V N -3.147 116.773 119.914 0.009 0.000 3.232 163 V HA 0.986 5.106 4.120 0.001 0.000 0.303 163 V C -0.198 175.881 176.094 -0.025 0.000 1.311 163 V CA 0.306 62.613 62.300 0.011 0.000 1.061 163 V CB 1.520 33.367 31.823 0.040 0.000 1.085 163 V HN 1.898 nan 8.190 nan 0.000 0.447 164 S N -0.520 115.168 115.700 -0.020 0.000 2.685 164 S HA 1.056 5.526 4.470 0.001 0.000 0.282 164 S C -0.057 174.523 174.600 -0.033 0.000 1.159 164 S CA 0.019 58.192 58.200 -0.045 0.000 0.833 164 S CB 1.265 64.449 63.200 -0.027 0.000 1.151 164 S HN 3.090 nan 8.310 nan 0.000 0.485 165 G N -0.232 108.540 108.800 -0.046 0.000 2.392 165 G HA2 0.276 4.236 3.960 0.001 0.000 0.677 165 G HA3 0.276 4.236 3.960 0.001 0.000 0.677 165 G C -0.944 173.917 174.900 -0.065 0.000 1.334 165 G CA -0.459 44.629 45.100 -0.020 0.000 0.961 165 G HN 1.066 nan 8.290 nan 0.000 0.616 166 T N 3.410 117.952 114.554 -0.019 0.000 2.781 166 T HA 0.592 4.942 4.350 0.001 0.000 0.305 166 T C -2.403 172.306 174.700 0.016 0.000 1.001 166 T CA -0.731 61.350 62.100 -0.032 0.000 0.950 166 T CB 1.542 70.408 68.868 -0.002 0.000 0.955 166 T HN 0.408 nan 8.240 nan 0.000 0.471 167 P HA 0.208 nan 4.420 nan 0.000 0.271 167 P C 0.665 178.071 177.300 0.176 0.000 1.220 167 P CA -0.222 62.934 63.100 0.094 0.000 0.768 167 P CB 0.389 32.043 31.700 -0.077 0.000 0.848 168 I N 0.659 121.394 120.570 0.274 0.000 4.323 168 I HA 0.414 4.584 4.170 0.001 0.000 0.328 168 I C -0.088 176.189 176.117 0.267 0.000 1.310 168 I CA 0.084 61.533 61.300 0.250 0.000 1.186 168 I CB 0.392 38.552 38.000 0.266 0.000 1.130 168 I HN 0.097 nan 8.210 nan 0.000 0.411 169 L N 1.151 122.592 121.223 0.364 0.000 2.466 169 L HA 0.958 5.298 4.340 0.001 0.000 0.258 169 L C -0.896 176.282 176.870 0.512 0.000 0.973 169 L CA -0.179 54.868 54.840 0.346 0.000 0.826 169 L CB 2.186 44.377 42.059 0.220 0.000 1.372 169 L HN 0.129 nan 8.230 nan 0.000 0.409 170 G N 1.769 110.823 108.800 0.425 0.000 2.704 170 G HA2 0.600 4.560 3.960 0.001 0.000 0.293 170 G HA3 0.600 4.560 3.960 0.001 0.000 0.293 170 G C -2.249 172.783 174.900 0.220 0.000 1.421 170 G CA -0.512 44.704 45.100 0.193 0.000 0.870 170 G HN 0.725 nan 8.290 nan 0.000 0.492 171 V N 0.701 120.539 119.914 -0.126 0.000 2.495 171 V HA 0.553 4.674 4.120 0.001 0.000 0.298 171 V C -1.034 174.497 176.094 -0.937 0.000 1.031 171 V CA -0.816 61.136 62.300 -0.579 0.000 0.871 171 V CB 1.803 33.054 31.823 -0.952 0.000 0.988 171 V HN 0.743 nan 8.190 nan 0.000 0.432 172 D N 4.240 123.711 120.400 -1.548 0.000 2.325 172 D HA 0.177 4.818 4.640 0.001 0.000 0.251 172 D C 0.624 176.425 176.300 -0.831 0.000 1.196 172 D CA 0.142 52.936 54.000 -2.009 0.000 0.866 172 D CB 1.628 41.125 40.800 -2.172 0.000 1.101 172 D HN 0.497 nan 8.370 nan 0.000 0.476 173 V N 1.647 121.165 119.914 -0.660 0.000 3.271 173 V HA 0.364 4.484 4.120 0.001 0.000 0.327 173 V C 0.225 176.226 176.094 -0.156 0.000 1.389 173 V CA -0.971 61.194 62.300 -0.226 0.000 1.156 173 V CB -1.124 30.572 31.823 -0.212 0.000 1.103 173 V HN 0.264 nan 8.190 nan 0.000 0.453 174 W N 1.664 122.589 121.300 -0.624 0.000 2.257 174 W HA 0.276 4.936 4.660 0.000 0.000 0.337 174 W C 1.549 177.596 176.519 -0.787 0.000 1.321 174 W CA 0.234 57.161 57.345 -0.696 0.000 1.267 174 W CB 0.200 29.021 29.460 -1.065 0.000 1.187 174 W HN 0.297 nan 8.180 nan 0.000 0.565 175 E N 0.753 120.610 120.200 -0.573 0.000 2.219 175 E HA -0.310 4.040 4.350 0.001 0.000 0.198 175 E C 1.995 178.184 176.600 -0.686 0.000 0.998 175 E CA 1.738 57.600 56.400 -0.896 0.000 0.818 175 E CB -0.216 29.128 29.700 -0.593 0.000 0.741 175 E HN 0.662 nan 8.360 nan 0.000 0.477 176 H N -1.099 117.754 119.070 -0.363 0.000 2.491 176 H HA 0.104 4.660 4.556 0.001 0.000 0.290 176 H C 1.851 176.899 175.328 -0.468 0.000 1.050 176 H CA 0.764 56.591 56.048 -0.369 0.000 1.309 176 H CB -0.015 29.446 29.762 -0.503 0.000 1.392 176 H HN 0.128 nan 8.280 nan 0.000 0.554 177 A N 0.968 123.550 122.820 -0.397 0.000 2.119 177 A HA -0.095 4.226 4.320 0.001 0.000 0.217 177 A C 1.422 178.872 177.584 -0.224 0.000 1.153 177 A CA 1.076 52.941 52.037 -0.287 0.000 0.692 177 A CB -0.620 18.216 19.000 -0.274 0.000 0.799 177 A HN 0.807 nan 8.150 nan 0.000 0.458 178 Y N -7.483 112.599 120.300 -0.362 0.000 2.710 178 Y HA 0.372 4.922 4.550 0.000 0.000 0.278 178 Y C 1.218 177.082 175.900 -0.061 0.000 1.014 178 Y CA -0.686 57.204 58.100 -0.350 0.000 1.227 178 Y CB -0.362 37.508 38.460 -0.984 0.000 1.408 178 Y HN 0.007 nan 8.280 nan 0.000 0.580 179 Y N 1.474 121.598 120.300 -0.294 0.000 2.373 179 Y HA 0.053 4.603 4.550 0.001 0.000 0.293 179 Y C 1.847 177.720 175.900 -0.045 0.000 1.129 179 Y CA 1.619 59.612 58.100 -0.179 0.000 1.226 179 Y CB 0.111 38.411 38.460 -0.267 0.000 1.000 179 Y HN 0.240 nan 8.280 nan 0.000 0.549 180 L N -0.620 120.627 121.223 0.040 0.000 2.217 180 L HA -0.157 4.183 4.340 0.001 0.000 0.211 180 L C 1.754 178.573 176.870 -0.085 0.000 1.107 180 L CA 1.266 56.108 54.840 0.004 0.000 0.783 180 L CB -0.284 41.789 42.059 0.024 0.000 0.919 180 L HN 0.172 nan 8.230 nan 0.000 0.442 181 N N -1.396 117.219 118.700 -0.142 0.000 2.414 181 N HA -0.044 4.696 4.740 0.001 0.000 0.177 181 N C 1.065 176.227 175.510 -0.580 0.000 1.062 181 N CA 0.741 53.565 53.050 -0.376 0.000 0.890 181 N CB 0.413 38.605 38.487 -0.492 0.000 1.070 181 N HN 0.174 nan 8.380 nan 0.000 0.454 182 Y N -0.279 120.000 120.300 -0.036 0.000 2.448 182 Y HA 0.311 4.862 4.550 0.001 0.000 0.257 182 Y C 0.840 176.624 175.900 -0.195 0.000 1.089 182 Y CA -0.329 57.744 58.100 -0.043 0.000 1.245 182 Y CB 0.297 38.789 38.460 0.054 0.000 1.282 182 Y HN -0.207 nan 8.280 nan 0.000 0.529 183 Q N 0.552 120.125 119.800 -0.378 0.000 1.802 183 Q HA -0.359 3.982 4.340 0.001 0.000 0.387 183 Q C 1.332 176.887 176.000 -0.741 0.000 0.822 183 Q CA 2.009 57.098 55.803 -1.189 0.000 0.840 183 Q CB -1.355 26.992 28.738 -0.650 0.000 3.553 183 Q HN 0.542 nan 8.270 nan 0.000 0.735 184 N N 1.063 119.584 118.700 -0.298 0.000 2.512 184 N HA -0.113 4.627 4.740 0.001 0.000 0.183 184 N C -0.184 175.378 175.510 0.085 0.000 1.073 184 N CA 0.858 53.956 53.050 0.079 0.000 0.911 184 N CB -0.065 38.476 38.487 0.090 0.000 0.964 184 N HN 0.345 nan 8.380 nan 0.000 0.447 185 R N 1.540 122.066 120.500 0.042 0.000 4.164 185 R HA 0.172 4.512 4.340 0.001 0.000 0.195 185 R C 1.233 177.455 176.300 -0.130 0.000 1.712 185 R CA -0.246 55.855 56.100 0.003 0.000 1.457 185 R CB 0.192 30.527 30.300 0.058 0.000 1.387 185 R HN 0.244 nan 8.270 nan 0.000 0.785 186 R N 1.824 122.181 120.500 -0.238 0.000 2.091 186 R HA -0.113 4.228 4.340 0.001 0.000 0.238 186 R C -0.815 175.272 176.300 -0.355 0.000 1.136 186 R CA 1.494 57.270 56.100 -0.539 0.000 0.959 186 R CB -0.548 29.473 30.300 -0.466 0.000 0.856 186 R HN 0.257 nan 8.270 nan 0.000 0.437 187 P HA -0.084 nan 4.420 nan 0.000 0.218 187 P C 0.161 177.348 177.300 -0.189 0.000 1.149 187 P CA 1.319 64.316 63.100 -0.173 0.000 0.817 187 P CB 0.005 31.646 31.700 -0.099 0.000 0.785 188 D N -1.809 118.472 120.400 -0.199 0.000 2.097 188 D HA -0.194 4.447 4.640 0.001 0.000 0.197 188 D C 1.812 177.787 176.300 -0.542 0.000 0.984 188 D CA 1.043 54.914 54.000 -0.215 0.000 0.826 188 D CB -1.199 39.576 40.800 -0.040 0.000 0.973 188 D HN 0.166 nan 8.370 nan 0.000 0.460 189 Y N 1.216 120.868 120.300 -1.080 0.000 2.114 189 Y HA -0.219 4.331 4.550 0.000 0.000 0.282 189 Y C 1.828 177.412 175.900 -0.527 0.000 1.165 189 Y CA 1.185 58.586 58.100 -1.165 0.000 1.148 189 Y CB -0.467 37.421 38.460 -0.953 0.000 0.972 189 Y HN -0.100 nan 8.280 nan 0.000 0.504 190 L N 0.448 121.292 121.223 -0.631 0.000 2.083 190 L HA -0.162 4.178 4.340 0.001 0.000 0.209 190 L C 2.727 179.372 176.870 -0.375 0.000 1.083 190 L CA 1.925 56.412 54.840 -0.587 0.000 0.752 190 L CB -1.971 39.874 42.059 -0.357 0.000 0.899 190 L HN 0.431 nan 8.230 nan 0.000 0.433 191 A N -0.953 121.766 122.820 -0.168 0.000 1.929 191 A HA -0.030 4.290 4.320 0.001 0.000 0.216 191 A C 2.462 180.085 177.584 0.065 0.000 1.176 191 A CA 1.434 53.511 52.037 0.068 0.000 0.628 191 A CB -0.671 18.366 19.000 0.061 0.000 0.816 191 A HN 0.364 nan 8.150 nan 0.000 0.444 192 A N -1.239 121.564 122.820 -0.029 0.000 1.969 192 A HA -0.034 4.286 4.320 0.001 0.000 0.218 192 A C 2.015 179.558 177.584 -0.070 0.000 1.169 192 A CA 1.329 53.401 52.037 0.059 0.000 0.635 192 A CB -0.732 18.416 19.000 0.247 0.000 0.810 192 A HN 0.682 nan 8.150 nan 0.000 0.445 193 F N -0.676 119.040 119.950 -0.391 0.000 2.161 193 F HA -0.241 4.286 4.527 0.000 0.000 0.300 193 F C 1.894 177.469 175.800 -0.376 0.000 1.089 193 F CA 1.693 59.411 58.000 -0.470 0.000 1.282 193 F CB -0.259 38.273 39.000 -0.779 0.000 1.010 193 F HN 0.427 nan 8.300 nan 0.000 0.485 194 W N 0.956 122.141 121.300 -0.193 0.000 2.350 194 W HA -0.213 4.447 4.660 0.000 0.000 0.289 194 W C 2.084 178.469 176.519 -0.223 0.000 1.215 194 W CA 0.771 58.005 57.345 -0.186 0.000 1.236 194 W CB -0.652 28.806 29.460 -0.002 0.000 1.130 194 W HN -0.011 nan 8.180 nan 0.000 0.541 195 N N 0.339 118.955 118.700 -0.141 0.000 2.381 195 N HA -0.105 4.635 4.740 0.001 0.000 0.182 195 N C 1.548 176.861 175.510 -0.329 0.000 1.025 195 N CA 1.802 54.672 53.050 -0.300 0.000 0.888 195 N CB -0.347 37.687 38.487 -0.754 0.000 0.965 195 N HN 0.281 nan 8.380 nan 0.000 0.438 196 V N -2.562 117.111 119.914 -0.401 0.000 3.528 196 V HA 0.263 4.384 4.120 0.001 0.000 0.294 196 V C 0.642 176.458 176.094 -0.464 0.000 1.404 196 V CA -0.295 61.795 62.300 -0.351 0.000 1.065 196 V CB -0.137 31.535 31.823 -0.251 0.000 0.904 196 V HN -0.244 nan 8.190 nan 0.000 0.435 197 V N 3.237 122.789 119.914 -0.603 0.000 2.585 197 V HA 0.204 4.324 4.120 0.001 0.000 0.296 197 V C 0.557 176.321 176.094 -0.550 0.000 1.035 197 V CA 0.285 62.136 62.300 -0.750 0.000 1.084 197 V CB 0.713 31.931 31.823 -1.007 0.000 0.953 197 V HN 0.632 nan 8.190 nan 0.000 0.483 198 N N 4.046 122.483 118.700 -0.439 0.000 2.558 198 N HA 0.153 4.893 4.740 0.001 0.000 0.233 198 N C 0.379 175.760 175.510 -0.214 0.000 1.038 198 N CA -0.330 52.587 53.050 -0.221 0.000 0.934 198 N CB 0.364 38.796 38.487 -0.093 0.000 1.175 198 N HN 0.696 nan 8.380 nan 0.000 0.512 199 W N 1.544 122.828 121.300 -0.026 0.000 2.595 199 W HA -0.001 4.659 4.660 0.000 0.000 0.257 199 W C 1.402 177.908 176.519 -0.022 0.000 1.267 199 W CA -0.215 57.110 57.345 -0.035 0.000 1.300 199 W CB 0.458 29.862 29.460 -0.093 0.000 1.120 199 W HN 0.436 nan 8.180 nan 0.000 0.618 200 D N 0.303 120.803 120.400 0.166 0.000 2.097 200 D HA -0.196 4.444 4.640 0.001 0.000 0.197 200 D C 1.816 178.175 176.300 0.098 0.000 0.984 200 D CA 1.560 55.627 54.000 0.112 0.000 0.826 200 D CB -0.495 40.350 40.800 0.075 0.000 0.973 200 D HN 0.160 nan 8.370 nan 0.000 0.460 201 E N 1.019 121.262 120.200 0.071 0.000 2.058 201 E HA -0.134 4.216 4.350 0.001 0.000 0.194 201 E C 2.095 178.748 176.600 0.088 0.000 0.997 201 E CA 0.848 57.287 56.400 0.065 0.000 0.801 201 E CB -0.301 29.426 29.700 0.045 0.000 0.746 201 E HN 0.022 nan 8.360 nan 0.000 0.450 202 V N 0.243 120.209 119.914 0.085 0.000 2.407 202 V HA -0.231 3.889 4.120 0.001 0.000 0.248 202 V C 2.436 178.661 176.094 0.219 0.000 1.055 202 V CA 1.842 64.228 62.300 0.143 0.000 1.049 202 V CB -0.670 31.227 31.823 0.123 0.000 0.662 202 V HN 0.228 nan 8.190 nan 0.000 0.455 203 S N -0.664 115.167 115.700 0.217 0.000 2.368 203 S HA -0.216 4.254 4.470 0.001 0.000 0.225 203 S C 2.047 176.764 174.600 0.195 0.000 1.030 203 S CA 1.583 59.907 58.200 0.206 0.000 0.999 203 S CB -0.226 63.062 63.200 0.146 0.000 0.844 203 S HN 0.585 nan 8.310 nan 0.000 0.459 204 K N 0.657 121.140 120.400 0.138 0.000 2.032 204 K HA -0.054 4.267 4.320 0.001 0.000 0.209 204 K C 2.366 179.028 176.600 0.104 0.000 1.048 204 K CA 1.205 57.553 56.287 0.102 0.000 0.927 204 K CB -0.148 32.397 32.500 0.076 0.000 0.712 204 K HN 0.210 nan 8.250 nan 0.000 0.441 205 R N -0.593 119.983 120.500 0.127 0.000 2.115 205 R HA -0.149 4.192 4.340 0.001 0.000 0.230 205 R C 2.230 178.617 176.300 0.145 0.000 1.111 205 R CA 1.229 57.400 56.100 0.118 0.000 0.976 205 R CB -0.313 30.064 30.300 0.129 0.000 0.870 205 R HN 0.279 nan 8.270 nan 0.000 0.445 206 Y N 1.288 121.633 120.300 0.075 0.000 2.145 206 Y HA -0.202 4.349 4.550 0.001 0.000 0.286 206 Y C 2.230 178.157 175.900 0.045 0.000 1.145 206 Y CA 1.235 59.376 58.100 0.068 0.000 1.148 206 Y CB -0.485 38.020 38.460 0.074 0.000 0.981 206 Y HN 0.021 nan 8.280 nan 0.000 0.507 207 A N 0.652 123.409 122.820 -0.105 0.000 1.877 207 A HA -0.087 4.234 4.320 0.001 0.000 0.216 207 A C 2.419 179.915 177.584 -0.148 0.000 1.186 207 A CA 1.953 53.879 52.037 -0.184 0.000 0.620 207 A CB -1.545 17.435 19.000 -0.034 0.000 0.822 207 A HN 0.617 nan 8.150 nan 0.000 0.443 208 A N -0.659 122.121 122.820 -0.066 0.000 2.070 208 A HA 0.254 4.574 4.320 0.001 0.000 0.220 208 A C 2.168 179.714 177.584 -0.063 0.000 1.159 208 A CA 1.758 53.766 52.037 -0.048 0.000 0.656 208 A CB -0.578 18.415 19.000 -0.011 0.000 0.800 208 A HN 1.057 nan 8.150 nan 0.000 0.453 209 A N -0.642 122.126 122.820 -0.086 0.000 2.238 209 A HA 0.330 4.651 4.320 0.001 0.000 0.210 209 A C 0.948 178.467 177.584 -0.109 0.000 1.179 209 A CA 0.747 52.745 52.037 -0.066 0.000 0.827 209 A CB -0.049 18.950 19.000 -0.002 0.000 0.856 209 A HN 0.644 nan 8.150 nan 0.000 0.488 210 K N 0.000 120.278 120.400 -0.204 0.000 2.780 210 K HA 0.000 4.320 4.320 0.001 0.000 0.191 210 K CA 0.000 56.178 56.287 -0.181 0.000 0.838 210 K CB 0.000 32.336 32.500 -0.273 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543