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 3q1x_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDNYIYSIAH QLYEMYLQDE DAFHSKRDYP HKKVFTELQK LRKIFFPDFF DATA SEQUENCE MKHQKITESH IASELTKLVD YIKDSVTAYN DELFAHQCVM AILEKLPSIK DATA SEQUENCE RTLKTDLIAA YAGDPAAPGL SLIIRCYPGF QAVIVYRIAH VLYECGERYY DATA SEQUENCE CREMMESVHS YTSIDIHPGA SIKGHFFIDH GVGVVIGETA IIGEWCRIYQ DATA SEQUENCE SVTLGAMHFQ EEGGVIKRGT KRHPTVGDYV TIGTGAKVLG NIIVGSHVRI DATA SEQUENCE GANCWIDRDV DSNQTVY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.390 176.300 0.151 0.000 1.140 1 M CA 0.000 55.396 55.300 0.159 0.000 0.988 1 M CB 0.000 32.687 32.600 0.145 0.000 1.302 2 D N 1.227 121.694 120.400 0.113 0.000 2.178 2 D HA -0.089 4.551 4.640 0.000 0.000 0.201 2 D C 0.958 177.337 176.300 0.132 0.000 0.980 2 D CA 1.282 55.342 54.000 0.100 0.000 0.842 2 D CB -0.142 40.697 40.800 0.065 0.000 0.948 2 D HN 0.479 nan 8.370 nan 0.000 0.472 3 N N 0.186 118.970 118.700 0.140 0.000 2.216 3 N HA -0.153 4.587 4.740 0.000 0.000 0.183 3 N C 1.728 177.384 175.510 0.244 0.000 1.017 3 N CA 0.445 53.595 53.050 0.167 0.000 0.861 3 N CB -0.549 38.008 38.487 0.117 0.000 0.986 3 N HN 0.282 nan 8.380 nan 0.000 0.428 4 Y N 1.656 122.005 120.300 0.081 0.000 2.242 4 Y HA 0.034 4.584 4.550 -0.000 0.000 0.291 4 Y C 2.135 178.063 175.900 0.046 0.000 1.137 4 Y CA 0.837 58.972 58.100 0.058 0.000 1.181 4 Y CB -0.357 38.118 38.460 0.025 0.000 0.989 4 Y HN -0.048 nan 8.280 nan 0.000 0.527 5 I N -1.182 119.434 120.570 0.077 0.000 2.163 5 I HA -0.375 3.795 4.170 0.000 0.000 0.243 5 I C 2.251 178.344 176.117 -0.039 0.000 1.085 5 I CA 1.888 63.178 61.300 -0.016 0.000 1.347 5 I CB -0.680 37.341 38.000 0.035 0.000 1.044 5 I HN 0.252 nan 8.210 nan 0.000 0.408 6 Y N 1.855 122.138 120.300 -0.028 0.000 2.151 6 Y HA -0.370 4.180 4.550 0.000 0.000 0.284 6 Y C 2.831 178.722 175.900 -0.015 0.000 1.166 6 Y CA 1.995 60.083 58.100 -0.021 0.000 1.163 6 Y CB -0.493 37.959 38.460 -0.015 0.000 0.974 6 Y HN 0.284 nan 8.280 nan 0.000 0.511 7 S N 0.057 115.658 115.700 -0.164 0.000 2.368 7 S HA -0.153 4.317 4.470 0.000 0.000 0.224 7 S C 1.925 176.370 174.600 -0.259 0.000 1.029 7 S CA 1.360 59.435 58.200 -0.207 0.000 0.988 7 S CB -0.772 62.416 63.200 -0.021 0.000 0.838 7 S HN 0.430 nan 8.310 nan 0.000 0.462 8 I N 2.851 123.225 120.570 -0.327 0.000 2.252 8 I HA 0.002 4.172 4.170 0.000 0.000 0.245 8 I C 3.068 179.060 176.117 -0.207 0.000 1.102 8 I CA 1.148 62.270 61.300 -0.296 0.000 1.385 8 I CB -1.950 35.823 38.000 -0.378 0.000 1.064 8 I HN 0.446 nan 8.210 nan 0.000 0.414 9 A N 0.002 122.692 122.820 -0.218 0.000 1.972 9 A HA -0.276 4.045 4.320 0.000 0.000 0.219 9 A C 2.269 179.763 177.584 -0.149 0.000 1.169 9 A CA 1.944 53.879 52.037 -0.171 0.000 0.635 9 A CB -1.019 17.886 19.000 -0.158 0.000 0.810 9 A HN 0.539 nan 8.150 nan 0.000 0.446 10 H N -0.341 118.505 119.070 -0.373 0.000 2.321 10 H HA -0.174 4.382 4.556 0.000 0.000 0.300 10 H C 2.171 177.455 175.328 -0.073 0.000 1.087 10 H CA 2.260 58.143 56.048 -0.275 0.000 1.319 10 H CB -0.223 29.247 29.762 -0.486 0.000 1.379 10 H HN 0.601 nan 8.280 nan 0.000 0.501 11 Q N 0.038 119.741 119.800 -0.161 0.000 2.050 11 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 11 Q C 2.365 178.298 176.000 -0.112 0.000 0.980 11 Q CA 1.863 57.579 55.803 -0.145 0.000 0.840 11 Q CB -0.139 28.552 28.738 -0.078 0.000 0.898 11 Q HN 0.577 nan 8.270 nan 0.000 0.424 12 L N -0.248 120.931 121.223 -0.073 0.000 2.079 12 L HA -0.216 4.124 4.340 0.000 0.000 0.210 12 L C 2.451 179.338 176.870 0.029 0.000 1.081 12 L CA 1.439 56.266 54.840 -0.023 0.000 0.752 12 L CB -0.588 41.452 42.059 -0.032 0.000 0.896 12 L HN 0.384 nan 8.230 nan 0.000 0.433 13 Y N 0.861 121.098 120.300 -0.105 0.000 2.200 13 Y HA -0.224 4.326 4.550 0.000 0.000 0.290 13 Y C 2.631 178.545 175.900 0.023 0.000 1.137 13 Y CA 1.492 59.571 58.100 -0.036 0.000 1.163 13 Y CB -0.006 38.404 38.460 -0.083 0.000 0.988 13 Y HN 0.112 nan 8.280 nan 0.000 0.518 14 E N -0.023 120.079 120.200 -0.164 0.000 2.110 14 E HA -0.215 4.136 4.350 0.000 0.000 0.193 14 E C 2.218 178.727 176.600 -0.153 0.000 0.988 14 E CA 1.597 57.867 56.400 -0.215 0.000 0.804 14 E CB -0.386 29.172 29.700 -0.237 0.000 0.745 14 E HN 0.604 nan 8.360 nan 0.000 0.458 15 M N -0.383 119.156 119.600 -0.102 0.000 2.086 15 M HA -0.194 4.286 4.480 0.000 0.000 0.261 15 M C 2.302 178.567 176.300 -0.059 0.000 1.067 15 M CA 1.463 56.715 55.300 -0.081 0.000 1.116 15 M CB -0.534 32.023 32.600 -0.071 0.000 1.348 15 M HN 0.116 nan 8.290 nan 0.000 0.407 16 Y N 1.319 121.531 120.300 -0.145 0.000 2.114 16 Y HA -0.250 4.300 4.550 -0.000 0.000 0.282 16 Y C 1.862 177.768 175.900 0.010 0.000 1.165 16 Y CA 1.742 59.797 58.100 -0.074 0.000 1.148 16 Y CB -0.451 37.973 38.460 -0.061 0.000 0.972 16 Y HN 0.086 nan 8.280 nan 0.000 0.504 17 L N 0.008 121.055 121.223 -0.293 0.000 2.187 17 L HA -0.251 4.089 4.340 0.000 0.000 0.213 17 L C 2.074 178.834 176.870 -0.183 0.000 1.100 17 L CA 1.711 56.337 54.840 -0.356 0.000 0.765 17 L CB -0.438 41.422 42.059 -0.332 0.000 0.904 17 L HN 0.395 nan 8.230 nan 0.000 0.437 18 Q N -1.292 118.435 119.800 -0.121 0.000 2.319 18 Q HA 0.051 4.391 4.340 0.000 0.000 0.202 18 Q C -0.246 175.724 176.000 -0.049 0.000 0.896 18 Q CA -0.327 55.432 55.803 -0.074 0.000 0.942 18 Q CB 0.485 29.178 28.738 -0.075 0.000 1.083 18 Q HN 0.325 nan 8.270 nan 0.000 0.510 19 D N 2.210 122.574 120.400 -0.061 0.000 2.443 19 D HA -0.002 4.638 4.640 0.000 0.000 0.239 19 D C -0.090 176.245 176.300 0.059 0.000 1.136 19 D CA 0.384 54.321 54.000 -0.104 0.000 0.879 19 D CB 0.718 41.339 40.800 -0.298 0.000 1.195 19 D HN 0.034 nan 8.370 nan 0.000 0.443 20 E N 0.936 121.223 120.200 0.145 0.000 2.438 20 E HA -0.027 4.323 4.350 0.000 0.000 0.261 20 E C 0.974 177.715 176.600 0.234 0.000 1.103 20 E CA 0.097 56.621 56.400 0.207 0.000 0.959 20 E CB 0.464 30.312 29.700 0.248 0.000 0.958 20 E HN 0.289 nan 8.360 nan 0.000 0.447 21 D N 1.655 122.143 120.400 0.147 0.000 2.218 21 D HA -0.211 4.429 4.640 0.000 0.000 0.204 21 D C 1.470 177.808 176.300 0.064 0.000 0.976 21 D CA 1.337 55.420 54.000 0.139 0.000 0.853 21 D CB -0.074 40.761 40.800 0.058 0.000 0.939 21 D HN 0.497 nan 8.370 nan 0.000 0.481 22 A N 0.664 123.432 122.820 -0.087 0.000 2.076 22 A HA -0.136 4.184 4.320 0.000 0.000 0.220 22 A C 1.471 178.820 177.584 -0.391 0.000 1.160 22 A CA 0.843 52.687 52.037 -0.321 0.000 0.653 22 A CB -0.738 17.917 19.000 -0.575 0.000 0.801 22 A HN 0.151 nan 8.150 nan 0.000 0.455 23 F N -1.025 118.909 119.950 -0.026 0.000 2.693 23 F HA 0.233 4.760 4.527 -0.001 0.000 0.303 23 F C 0.809 176.651 175.800 0.069 0.000 1.097 23 F CA -0.072 57.944 58.000 0.027 0.000 1.330 23 F CB 0.098 39.055 39.000 -0.071 0.000 1.067 23 F HN 0.156 nan 8.300 nan 0.000 0.565 24 H N -1.055 118.197 119.070 0.303 0.000 2.771 24 H HA 0.655 5.211 4.556 0.001 0.000 0.367 24 H C -0.674 174.626 175.328 -0.048 0.000 1.172 24 H CA -0.987 55.107 56.048 0.076 0.000 1.186 24 H CB 2.192 31.941 29.762 -0.022 0.000 1.790 24 H HN -0.136 nan 8.280 nan 0.000 0.556 25 S N -0.029 115.623 115.700 -0.081 0.000 2.535 25 S HA 0.239 4.709 4.470 0.000 0.000 0.272 25 S C -0.061 174.490 174.600 -0.081 0.000 1.149 25 S CA -0.743 57.406 58.200 -0.084 0.000 0.888 25 S CB 1.134 64.275 63.200 -0.097 0.000 1.110 25 S HN 0.646 nan 8.310 nan 0.000 0.463 26 K N 1.393 121.753 120.400 -0.066 0.000 2.404 26 K HA 0.212 4.532 4.320 0.000 0.000 0.194 26 K C 0.409 176.934 176.600 -0.124 0.000 1.023 26 K CA 0.071 56.313 56.287 -0.076 0.000 1.094 26 K CB 0.221 32.684 32.500 -0.062 0.000 0.841 26 K HN 0.367 nan 8.250 nan 0.000 0.523 27 R N 1.469 121.845 120.500 -0.206 0.000 2.539 27 R HA 0.076 4.417 4.340 0.000 0.000 0.275 27 R C -0.662 175.387 176.300 -0.418 0.000 1.077 27 R CA -0.143 55.713 56.100 -0.405 0.000 1.097 27 R CB 0.457 30.303 30.300 -0.758 0.000 1.018 27 R HN -0.057 nan 8.270 nan 0.000 0.483 28 D N 2.392 122.593 120.400 -0.332 0.000 2.443 28 D HA 0.145 4.785 4.640 0.000 0.000 0.221 28 D C -0.696 175.490 176.300 -0.191 0.000 1.097 28 D CA -0.143 53.753 54.000 -0.173 0.000 0.865 28 D CB 0.448 41.206 40.800 -0.071 0.000 1.034 28 D HN 0.255 nan 8.370 nan 0.000 0.511 29 Y N 1.566 121.862 120.300 -0.007 0.000 2.326 29 Y HA 0.283 4.834 4.550 0.001 0.000 0.333 29 Y C -1.325 174.605 175.900 0.050 0.000 1.240 29 Y CA -1.912 56.193 58.100 0.008 0.000 1.365 29 Y CB -0.081 38.359 38.460 -0.033 0.000 1.289 29 Y HN 0.209 nan 8.280 nan 0.000 0.548 30 P HA -0.064 nan 4.420 nan 0.000 0.264 30 P C -0.558 176.870 177.300 0.214 0.000 1.193 30 P CA 0.147 63.356 63.100 0.181 0.000 0.763 30 P CB 0.258 32.049 31.700 0.151 0.000 0.810 31 H N 4.669 123.814 119.070 0.125 0.000 2.848 31 H HA 0.112 4.668 4.556 0.001 0.000 0.317 31 H C -0.297 175.107 175.328 0.127 0.000 1.046 31 H CA 0.201 56.327 56.048 0.130 0.000 1.470 31 H CB 0.564 30.383 29.762 0.095 0.000 1.483 31 H HN 0.197 nan 8.280 nan 0.000 0.548 32 K N 3.353 123.533 120.400 -0.367 0.000 2.267 32 K HA 0.411 4.731 4.320 0.000 0.000 0.246 32 K C -0.197 176.139 176.600 -0.440 0.000 0.954 32 K CA -0.915 55.229 56.287 -0.240 0.000 0.824 32 K CB 1.618 34.107 32.500 -0.018 0.000 1.167 32 K HN 0.670 nan 8.250 nan 0.000 0.431 33 K N 0.622 120.906 120.400 -0.193 0.000 2.535 33 K HA 0.595 4.915 4.320 0.000 0.000 0.253 33 K C -0.179 176.351 176.600 -0.116 0.000 0.953 33 K CA -0.799 55.405 56.287 -0.139 0.000 0.863 33 K CB 0.749 33.241 32.500 -0.013 0.000 1.111 33 K HN 0.565 nan 8.250 nan 0.000 0.431 34 V N -0.935 118.845 119.914 -0.223 0.000 3.158 34 V HA 0.854 4.974 4.120 0.000 0.000 0.315 34 V C 0.381 176.299 176.094 -0.295 0.000 1.148 34 V CA -1.444 60.661 62.300 -0.325 0.000 1.042 34 V CB 1.056 32.488 31.823 -0.652 0.000 1.101 34 V HN 1.069 nan 8.190 nan 0.000 0.448 35 F N -0.371 119.423 119.950 -0.261 0.000 2.628 35 F HA 0.284 4.811 4.527 -0.000 0.000 0.362 35 F C 1.536 177.211 175.800 -0.208 0.000 1.148 35 F CA 0.579 58.473 58.000 -0.178 0.000 1.352 35 F CB -0.877 38.046 39.000 -0.128 0.000 1.081 35 F HN 0.629 nan 8.300 nan 0.000 0.605 36 T N 1.394 115.907 114.554 -0.068 0.000 2.635 36 T HA -0.226 4.124 4.350 0.000 0.000 0.267 36 T C 1.439 175.943 174.700 -0.327 0.000 1.040 36 T CA 2.252 64.163 62.100 -0.314 0.000 1.156 36 T CB -0.352 68.099 68.868 -0.694 0.000 0.863 36 T HN 0.740 nan 8.240 nan 0.000 0.430 37 E N 0.802 120.909 120.200 -0.154 0.000 2.058 37 E HA -0.063 4.288 4.350 0.000 0.000 0.194 37 E C 2.040 178.491 176.600 -0.249 0.000 0.997 37 E CA 0.618 56.967 56.400 -0.085 0.000 0.801 37 E CB -0.457 29.341 29.700 0.164 0.000 0.746 37 E HN 0.228 nan 8.360 nan 0.000 0.450 38 L N 0.728 121.606 121.223 -0.575 0.000 2.027 38 L HA -0.193 4.147 4.340 0.000 0.000 0.206 38 L C 2.338 178.863 176.870 -0.574 0.000 1.074 38 L CA 1.806 56.229 54.840 -0.696 0.000 0.745 38 L CB -0.612 40.683 42.059 -1.273 0.000 0.898 38 L HN 0.062 nan 8.230 nan 0.000 0.433 39 Q N -0.441 119.014 119.800 -0.574 0.000 2.077 39 Q HA -0.245 4.095 4.340 0.000 0.000 0.206 39 Q C 2.115 177.919 176.000 -0.327 0.000 0.989 39 Q CA 2.008 57.556 55.803 -0.426 0.000 0.853 39 Q CB -0.077 28.467 28.738 -0.324 0.000 0.907 39 Q HN 0.252 nan 8.270 nan 0.000 0.418 40 K N -0.070 120.162 120.400 -0.280 0.000 2.025 40 K HA -0.027 4.293 4.320 0.000 0.000 0.207 40 K C 2.152 178.606 176.600 -0.244 0.000 1.049 40 K CA 1.111 57.267 56.287 -0.218 0.000 0.933 40 K CB -0.575 31.814 32.500 -0.186 0.000 0.714 40 K HN 0.306 nan 8.250 nan 0.000 0.438 41 L N 0.711 121.778 121.223 -0.259 0.000 2.141 41 L HA -0.097 4.243 4.340 0.000 0.000 0.209 41 L C 2.536 179.301 176.870 -0.175 0.000 1.094 41 L CA 0.941 55.614 54.840 -0.278 0.000 0.763 41 L CB -0.255 41.722 42.059 -0.137 0.000 0.908 41 L HN 0.142 nan 8.230 nan 0.000 0.437 42 R N 0.312 120.679 120.500 -0.221 0.000 2.083 42 R HA -0.187 4.153 4.340 0.000 0.000 0.237 42 R C 2.271 178.577 176.300 0.010 0.000 1.137 42 R CA 1.419 57.362 56.100 -0.260 0.000 0.951 42 R CB -0.315 29.328 30.300 -1.095 0.000 0.851 42 R HN 0.388 nan 8.270 nan 0.000 0.434 43 K N 0.361 120.715 120.400 -0.077 0.000 2.057 43 K HA -0.058 4.262 4.320 0.000 0.000 0.206 43 K C 2.172 178.753 176.600 -0.031 0.000 1.050 43 K CA 1.122 57.430 56.287 0.035 0.000 0.935 43 K CB -0.099 32.378 32.500 -0.038 0.000 0.715 43 K HN 0.143 nan 8.250 nan 0.000 0.439 44 I N 0.009 120.473 120.570 -0.177 0.000 2.202 44 I HA -0.249 3.921 4.170 0.000 0.000 0.242 44 I C 1.867 177.810 176.117 -0.289 0.000 1.091 44 I CA 1.317 62.432 61.300 -0.309 0.000 1.368 44 I CB -0.170 37.502 38.000 -0.547 0.000 1.058 44 I HN 0.015 nan 8.210 nan 0.000 0.410 45 F N -0.109 119.729 119.950 -0.188 0.000 2.270 45 F HA 0.054 4.581 4.527 0.000 0.000 0.295 45 F C 0.812 176.174 175.800 -0.731 0.000 1.087 45 F CA 0.596 58.288 58.000 -0.513 0.000 1.365 45 F CB -0.199 38.404 39.000 -0.663 0.000 1.056 45 F HN -0.117 nan 8.300 nan 0.000 0.506 46 F N 0.271 120.487 119.950 0.442 0.000 2.593 46 F HA 0.361 4.888 4.527 0.000 0.000 0.336 46 F C -1.826 174.281 175.800 0.512 0.000 1.491 46 F CA -2.384 55.946 58.000 0.551 0.000 1.114 46 F CB 0.072 39.464 39.000 0.654 0.000 1.468 46 F HN -0.247 nan 8.300 nan 0.000 0.579 47 P HA -0.163 nan 4.420 nan 0.000 0.218 47 P C 0.919 178.310 177.300 0.151 0.000 1.148 47 P CA 1.409 64.608 63.100 0.166 0.000 0.822 47 P CB 0.466 32.096 31.700 -0.116 0.000 0.784 48 D N -0.998 119.483 120.400 0.135 0.000 2.265 48 D HA -0.104 4.536 4.640 0.000 0.000 0.208 48 D C 1.326 177.439 176.300 -0.312 0.000 0.977 48 D CA 0.993 54.916 54.000 -0.127 0.000 0.871 48 D CB -0.530 40.076 40.800 -0.324 0.000 0.925 48 D HN 0.286 nan 8.370 nan 0.000 0.485 49 F N -1.934 118.019 119.950 0.005 0.000 2.731 49 F HA 0.216 4.744 4.527 0.002 0.000 0.298 49 F C 1.071 176.383 175.800 -0.813 0.000 1.106 49 F CA -0.020 57.656 58.000 -0.539 0.000 1.329 49 F CB 0.275 38.737 39.000 -0.896 0.000 1.100 49 F HN -0.158 nan 8.300 nan 0.000 0.592 50 F N -0.960 119.129 119.950 0.231 0.000 2.856 50 F HA 0.358 4.885 4.527 -0.001 0.000 0.338 50 F C 0.115 175.979 175.800 0.107 0.000 1.100 50 F CA -0.358 57.733 58.000 0.152 0.000 1.150 50 F CB 0.114 39.184 39.000 0.116 0.000 1.101 50 F HN -0.294 nan 8.300 nan 0.000 0.548 51 M N 0.385 120.096 119.600 0.186 0.000 2.591 51 M HA 0.541 5.021 4.480 0.000 0.000 0.306 51 M C 0.127 176.465 176.300 0.063 0.000 1.190 51 M CA -0.937 54.410 55.300 0.078 0.000 0.889 51 M CB 1.373 33.943 32.600 -0.049 0.000 1.728 51 M HN -0.158 nan 8.290 nan 0.000 0.458 52 K N -0.632 119.794 120.400 0.043 0.000 2.447 52 K HA 0.320 4.640 4.320 0.000 0.000 0.281 52 K C 0.984 177.595 176.600 0.018 0.000 1.031 52 K CA 0.970 57.275 56.287 0.030 0.000 1.019 52 K CB -1.425 31.092 32.500 0.028 0.000 0.918 52 K HN 0.976 nan 8.250 nan 0.000 0.476 53 H N 0.906 119.984 119.070 0.015 0.000 2.390 53 H HA -0.169 4.387 4.556 0.000 0.000 0.298 53 H C 1.927 177.276 175.328 0.034 0.000 1.106 53 H CA 2.390 58.451 56.048 0.022 0.000 1.297 53 H CB -0.137 29.628 29.762 0.007 0.000 1.375 53 H HN 0.771 nan 8.280 nan 0.000 0.509 54 Q N 0.077 119.894 119.800 0.028 0.000 2.561 54 Q HA 0.008 4.348 4.340 0.000 0.000 0.217 54 Q C 1.510 177.543 176.000 0.056 0.000 0.980 54 Q CA 0.967 56.792 55.803 0.037 0.000 0.927 54 Q CB 0.185 28.940 28.738 0.028 0.000 0.980 54 Q HN 0.818 nan 8.270 nan 0.000 0.525 55 K N -1.069 119.366 120.400 0.058 0.000 2.402 55 K HA 0.244 4.564 4.320 0.000 0.000 0.203 55 K C -0.222 176.429 176.600 0.085 0.000 1.077 55 K CA -0.106 56.245 56.287 0.105 0.000 1.051 55 K CB 1.104 33.658 32.500 0.090 0.000 0.907 55 K HN 0.112 nan 8.250 nan 0.000 0.554 56 I N 2.573 123.165 120.570 0.037 0.000 2.322 56 I HA 0.007 4.177 4.170 0.000 0.000 0.292 56 I C 0.887 177.058 176.117 0.090 0.000 1.060 56 I CA 0.231 61.540 61.300 0.015 0.000 1.309 56 I CB 1.026 39.007 38.000 -0.031 0.000 1.415 56 I HN 0.134 nan 8.210 nan 0.000 0.492 57 T N 0.192 114.753 114.554 0.011 0.000 3.092 57 T HA 0.218 4.568 4.350 0.000 0.000 0.273 57 T C 0.833 175.160 174.700 -0.623 0.000 0.898 57 T CA 0.282 62.307 62.100 -0.125 0.000 0.868 57 T CB 0.355 69.194 68.868 -0.049 0.000 1.228 57 T HN 0.703 nan 8.240 nan 0.000 0.555 58 E N 0.261 120.030 120.200 -0.718 0.000 4.252 58 E HA -0.317 4.033 4.350 0.000 0.000 0.153 58 E C 1.325 177.782 176.600 -0.238 0.000 0.999 58 E CA 1.253 57.245 56.400 -0.679 0.000 2.672 58 E CB -1.697 27.472 29.700 -0.885 0.000 1.576 58 E HN 0.269 nan 8.360 nan 0.000 0.598 59 S N -0.742 114.860 115.700 -0.163 0.000 2.383 59 S HA -0.211 4.259 4.470 0.000 0.000 0.229 59 S C 1.720 176.299 174.600 -0.035 0.000 1.030 59 S CA 1.737 59.898 58.200 -0.065 0.000 1.002 59 S CB -0.423 62.739 63.200 -0.063 0.000 0.829 59 S HN 0.501 nan 8.310 nan 0.000 0.467 60 H N 0.902 119.914 119.070 -0.097 0.000 2.395 60 H HA 0.159 4.715 4.556 0.000 0.000 0.299 60 H C 2.053 177.334 175.328 -0.078 0.000 1.070 60 H CA 1.415 57.421 56.048 -0.070 0.000 1.356 60 H CB -0.413 29.316 29.762 -0.055 0.000 1.401 60 H HN 0.451 nan 8.280 nan 0.000 0.524 61 I N 0.166 120.761 120.570 0.041 0.000 2.179 61 I HA -0.279 3.892 4.170 0.000 0.000 0.242 61 I C 2.784 178.879 176.117 -0.037 0.000 1.088 61 I CA 1.090 62.370 61.300 -0.033 0.000 1.357 61 I CB -0.421 37.541 38.000 -0.064 0.000 1.051 61 I HN 0.189 nan 8.210 nan 0.000 0.409 62 A N -0.126 122.672 122.820 -0.037 0.000 1.908 62 A HA -0.274 4.046 4.320 0.000 0.000 0.218 62 A C 2.499 180.079 177.584 -0.008 0.000 1.181 62 A CA 2.360 54.380 52.037 -0.028 0.000 0.627 62 A CB -0.920 18.081 19.000 0.001 0.000 0.818 62 A HN 0.412 nan 8.150 nan 0.000 0.445 63 S N -0.673 115.030 115.700 0.005 0.000 2.353 63 S HA -0.200 4.270 4.470 0.000 0.000 0.222 63 S C 1.987 176.603 174.600 0.027 0.000 1.035 63 S CA 1.731 59.934 58.200 0.005 0.000 1.025 63 S CB -0.389 62.784 63.200 -0.045 0.000 0.902 63 S HN 0.588 nan 8.310 nan 0.000 0.440 64 E N 0.723 120.956 120.200 0.055 0.000 2.106 64 E HA -0.091 4.259 4.350 0.000 0.000 0.192 64 E C 2.095 178.669 176.600 -0.043 0.000 0.984 64 E CA 0.686 57.091 56.400 0.009 0.000 0.806 64 E CB -0.647 29.045 29.700 -0.013 0.000 0.750 64 E HN 0.456 nan 8.360 nan 0.000 0.458 65 L N 1.368 122.555 121.223 -0.061 0.000 2.083 65 L HA -0.125 4.215 4.340 0.000 0.000 0.209 65 L C 2.130 178.976 176.870 -0.040 0.000 1.083 65 L CA 1.821 56.611 54.840 -0.084 0.000 0.752 65 L CB -0.905 41.092 42.059 -0.103 0.000 0.899 65 L HN 0.023 nan 8.230 nan 0.000 0.433 66 T N -0.438 114.107 114.554 -0.015 0.000 2.708 66 T HA -0.189 4.161 4.350 0.000 0.000 0.266 66 T C 1.888 176.599 174.700 0.018 0.000 1.037 66 T CA 1.628 63.733 62.100 0.007 0.000 1.146 66 T CB -0.143 68.732 68.868 0.012 0.000 0.865 66 T HN 0.348 nan 8.240 nan 0.000 0.435 67 K N 0.451 120.860 120.400 0.014 0.000 2.063 67 K HA -0.051 4.269 4.320 0.000 0.000 0.208 67 K C 2.252 178.880 176.600 0.046 0.000 1.048 67 K CA 0.976 57.281 56.287 0.029 0.000 0.928 67 K CB -0.447 32.062 32.500 0.015 0.000 0.713 67 K HN 0.152 nan 8.250 nan 0.000 0.442 68 L N 1.129 122.357 121.223 0.009 0.000 2.017 68 L HA -0.163 4.177 4.340 0.000 0.000 0.208 68 L C 2.138 179.056 176.870 0.080 0.000 1.073 68 L CA 1.429 56.282 54.840 0.022 0.000 0.745 68 L CB -0.417 41.614 42.059 -0.048 0.000 0.894 68 L HN -0.105 nan 8.230 nan 0.000 0.432 69 V N -0.006 119.933 119.914 0.041 0.000 2.287 69 V HA -0.322 3.798 4.120 0.000 0.000 0.248 69 V C 2.279 178.406 176.094 0.056 0.000 1.053 69 V CA 2.103 64.429 62.300 0.043 0.000 1.027 69 V CB -0.736 31.102 31.823 0.024 0.000 0.646 69 V HN 0.494 nan 8.190 nan 0.000 0.447 70 D N -1.457 118.981 120.400 0.062 0.000 2.144 70 D HA -0.196 4.444 4.640 0.000 0.000 0.199 70 D C 1.887 178.222 176.300 0.059 0.000 0.984 70 D CA 1.519 55.550 54.000 0.053 0.000 0.834 70 D CB -0.231 40.599 40.800 0.051 0.000 0.955 70 D HN 0.611 nan 8.370 nan 0.000 0.465 71 Y N 1.135 121.424 120.300 -0.018 0.000 2.163 71 Y HA -0.114 4.436 4.550 -0.000 0.000 0.288 71 Y C 2.264 178.117 175.900 -0.078 0.000 1.136 71 Y CA 1.285 59.369 58.100 -0.027 0.000 1.147 71 Y CB -0.180 38.285 38.460 0.007 0.000 0.987 71 Y HN -0.124 nan 8.280 nan 0.000 0.509 72 I N 0.221 120.876 120.570 0.140 0.000 2.252 72 I HA -0.294 3.876 4.170 0.000 0.000 0.245 72 I C 2.525 178.560 176.117 -0.136 0.000 1.102 72 I CA 1.547 62.858 61.300 0.018 0.000 1.385 72 I CB -0.450 37.673 38.000 0.206 0.000 1.064 72 I HN 0.165 nan 8.210 nan 0.000 0.414 73 K N 1.001 121.366 120.400 -0.058 0.000 2.032 73 K HA -0.252 4.068 4.320 0.000 0.000 0.209 73 K C 1.705 178.237 176.600 -0.114 0.000 1.048 73 K CA 2.112 58.364 56.287 -0.059 0.000 0.927 73 K CB -0.062 32.429 32.500 -0.015 0.000 0.712 73 K HN 0.206 nan 8.250 nan 0.000 0.441 74 D N -0.069 120.232 120.400 -0.165 0.000 2.123 74 D HA -0.110 4.530 4.640 0.000 0.000 0.196 74 D C 2.000 178.135 176.300 -0.274 0.000 0.992 74 D CA 1.245 55.123 54.000 -0.203 0.000 0.833 74 D CB -0.220 40.447 40.800 -0.221 0.000 0.954 74 D HN 0.136 nan 8.370 nan 0.000 0.455 75 S N -0.276 115.149 115.700 -0.459 0.000 2.368 75 S HA -0.072 4.398 4.470 0.000 0.000 0.224 75 S C 2.310 176.757 174.600 -0.256 0.000 1.029 75 S CA 0.406 58.289 58.200 -0.529 0.000 0.988 75 S CB -0.114 62.371 63.200 -1.192 0.000 0.838 75 S HN 0.076 nan 8.310 nan 0.000 0.462 76 V N 1.899 121.668 119.914 -0.242 0.000 2.343 76 V HA -0.174 3.947 4.120 0.000 0.000 0.247 76 V C 2.504 178.663 176.094 0.109 0.000 1.051 76 V CA 2.015 64.352 62.300 0.061 0.000 1.036 76 V CB -1.324 30.549 31.823 0.083 0.000 0.654 76 V HN 0.497 nan 8.190 nan 0.000 0.451 77 T N 0.489 115.051 114.554 0.015 0.000 2.746 77 T HA -0.185 4.165 4.350 0.000 0.000 0.267 77 T C 2.094 176.781 174.700 -0.022 0.000 1.039 77 T CA 1.637 63.746 62.100 0.015 0.000 1.142 77 T CB -0.457 68.397 68.868 -0.023 0.000 0.866 77 T HN 0.580 nan 8.240 nan 0.000 0.444 78 A N 0.381 123.151 122.820 -0.084 0.000 1.908 78 A HA -0.122 4.198 4.320 0.000 0.000 0.218 78 A C 1.979 179.422 177.584 -0.235 0.000 1.181 78 A CA 1.561 53.483 52.037 -0.193 0.000 0.627 78 A CB -0.921 17.898 19.000 -0.301 0.000 0.818 78 A HN 0.614 nan 8.150 nan 0.000 0.445 79 Y N -0.449 119.809 120.300 -0.071 0.000 2.517 79 Y HA 0.069 4.619 4.550 0.001 0.000 0.281 79 Y C 2.026 177.830 175.900 -0.159 0.000 1.125 79 Y CA 0.792 58.817 58.100 -0.125 0.000 1.283 79 Y CB 0.139 38.588 38.460 -0.018 0.000 1.042 79 Y HN 0.375 nan 8.280 nan 0.000 0.547 80 N N -0.752 118.000 118.700 0.087 0.000 2.356 80 N HA 0.172 4.912 4.740 0.000 0.000 0.110 80 N C -0.967 174.559 175.510 0.027 0.000 1.739 80 N CA 0.258 53.336 53.050 0.046 0.000 1.227 80 N CB 0.262 38.873 38.487 0.208 0.000 1.075 80 N HN 0.107 nan 8.380 nan 0.000 0.322 81 D N -0.847 119.615 120.400 0.102 0.000 2.615 81 D HA 0.307 4.947 4.640 0.000 0.000 0.267 81 D C -0.175 176.189 176.300 0.108 0.000 1.236 81 D CA -0.467 53.575 54.000 0.070 0.000 0.839 81 D CB 1.341 42.166 40.800 0.041 0.000 1.380 81 D HN 0.008 nan 8.370 nan 0.000 0.433 82 E N -0.181 120.055 120.200 0.060 0.000 2.058 82 E HA -0.111 4.239 4.350 0.000 0.000 0.194 82 E C 1.702 178.354 176.600 0.087 0.000 0.997 82 E CA 1.223 57.655 56.400 0.053 0.000 0.801 82 E CB -0.203 29.507 29.700 0.017 0.000 0.746 82 E HN 0.532 nan 8.360 nan 0.000 0.450 83 L N -0.469 120.809 121.223 0.091 0.000 2.027 83 L HA -0.116 4.224 4.340 0.000 0.000 0.206 83 L C 2.171 179.147 176.870 0.176 0.000 1.074 83 L CA 1.202 56.105 54.840 0.105 0.000 0.745 83 L CB -0.182 41.922 42.059 0.074 0.000 0.898 83 L HN 0.113 nan 8.230 nan 0.000 0.433 84 F N 0.858 120.831 119.950 0.039 0.000 2.126 84 F HA -0.217 4.310 4.527 -0.001 0.000 0.299 84 F C 2.363 178.192 175.800 0.048 0.000 1.096 84 F CA 1.346 59.368 58.000 0.037 0.000 1.255 84 F CB -0.655 38.360 39.000 0.025 0.000 0.997 84 F HN 0.189 nan 8.300 nan 0.000 0.479 85 A N -0.594 122.276 122.820 0.083 0.000 1.883 85 A HA -0.314 4.006 4.320 0.000 0.000 0.217 85 A C 2.096 179.655 177.584 -0.042 0.000 1.186 85 A CA 2.109 54.141 52.037 -0.010 0.000 0.624 85 A CB -1.513 17.515 19.000 0.047 0.000 0.822 85 A HN 0.655 nan 8.150 nan 0.000 0.444 86 H N -0.333 118.702 119.070 -0.058 0.000 2.319 86 H HA -0.178 4.378 4.556 0.000 0.000 0.299 86 H C 2.155 177.428 175.328 -0.091 0.000 1.092 86 H CA 2.396 58.411 56.048 -0.056 0.000 1.302 86 H CB -0.210 29.532 29.762 -0.034 0.000 1.373 86 H HN 0.606 nan 8.280 nan 0.000 0.497 87 Q N -0.776 118.966 119.800 -0.096 0.000 2.084 87 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 87 Q C 2.698 178.537 176.000 -0.268 0.000 0.978 87 Q CA 1.550 57.247 55.803 -0.177 0.000 0.844 87 Q CB -0.132 28.544 28.738 -0.104 0.000 0.898 87 Q HN 0.512 nan 8.270 nan 0.000 0.426 88 C N -0.367 118.721 119.300 -0.353 0.000 2.440 88 C HA -0.053 4.407 4.460 0.000 0.000 0.278 88 C C 2.622 177.502 174.990 -0.183 0.000 1.295 88 C CA 0.346 59.169 59.018 -0.325 0.000 1.738 88 C CB -0.570 26.914 27.740 -0.426 0.000 1.987 88 C HN 0.334 nan 8.230 nan 0.000 0.492 89 V N 0.531 120.345 119.914 -0.166 0.000 2.591 89 V HA -0.170 3.950 4.120 0.000 0.000 0.249 89 V C 2.460 178.496 176.094 -0.096 0.000 1.053 89 V CA 1.369 63.610 62.300 -0.099 0.000 1.068 89 V CB -0.507 31.272 31.823 -0.073 0.000 0.689 89 V HN 0.466 nan 8.190 nan 0.000 0.462 90 M N 0.067 119.547 119.600 -0.200 0.000 2.159 90 M HA -0.116 4.364 4.480 0.000 0.000 0.263 90 M C 2.410 178.690 176.300 -0.034 0.000 1.063 90 M CA 2.116 57.321 55.300 -0.159 0.000 1.110 90 M CB -1.357 31.018 32.600 -0.375 0.000 1.374 90 M HN 0.405 nan 8.290 nan 0.000 0.411 91 A N 0.404 123.175 122.820 -0.082 0.000 1.902 91 A HA -0.129 4.192 4.320 0.000 0.000 0.217 91 A C 2.244 179.826 177.584 -0.004 0.000 1.181 91 A CA 1.298 53.310 52.037 -0.042 0.000 0.623 91 A CB -0.787 18.162 19.000 -0.084 0.000 0.818 91 A HN 0.438 nan 8.150 nan 0.000 0.443 92 I N -0.394 120.167 120.570 -0.014 0.000 2.127 92 I HA -0.296 3.874 4.170 0.000 0.000 0.241 92 I C 2.457 178.593 176.117 0.032 0.000 1.075 92 I CA 1.359 62.663 61.300 0.006 0.000 1.334 92 I CB -0.443 37.560 38.000 0.005 0.000 1.040 92 I HN 0.294 nan 8.210 nan 0.000 0.405 93 L N 0.360 121.615 121.223 0.052 0.000 2.013 93 L HA -0.302 4.038 4.340 0.000 0.000 0.212 93 L C 2.674 179.572 176.870 0.048 0.000 1.073 93 L CA 1.763 56.630 54.840 0.045 0.000 0.753 93 L CB -0.680 41.451 42.059 0.119 0.000 0.890 93 L HN 0.339 nan 8.230 nan 0.000 0.432 94 E N 0.149 120.471 120.200 0.203 0.000 2.086 94 E HA -0.267 4.083 4.350 0.000 0.000 0.200 94 E C 1.854 178.496 176.600 0.070 0.000 1.012 94 E CA 1.389 57.901 56.400 0.186 0.000 0.812 94 E CB 0.155 29.965 29.700 0.182 0.000 0.743 94 E HN 0.299 nan 8.360 nan 0.000 0.453 95 K N 0.154 120.584 120.400 0.050 0.000 2.459 95 K HA 0.023 4.344 4.320 0.000 0.000 0.193 95 K C 2.092 178.717 176.600 0.040 0.000 1.030 95 K CA 0.076 56.383 56.287 0.033 0.000 1.026 95 K CB 0.116 32.629 32.500 0.022 0.000 0.809 95 K HN 0.293 nan 8.250 nan 0.000 0.504 96 L N 0.927 122.181 121.223 0.052 0.000 2.083 96 L HA -0.153 4.187 4.340 0.000 0.000 0.209 96 L C -0.730 176.218 176.870 0.130 0.000 1.083 96 L CA 1.466 56.384 54.840 0.129 0.000 0.752 96 L CB -1.485 40.615 42.059 0.069 0.000 0.899 96 L HN 0.053 nan 8.230 nan 0.000 0.433 97 P HA -0.149 nan 4.420 nan 0.000 0.216 97 P C 1.886 179.169 177.300 -0.029 0.000 1.153 97 P CA 1.805 64.908 63.100 0.005 0.000 0.848 97 P CB -0.026 31.662 31.700 -0.021 0.000 0.787 98 S N -0.829 114.857 115.700 -0.023 0.000 2.383 98 S HA -0.127 4.343 4.470 0.000 0.000 0.227 98 S C 1.996 176.548 174.600 -0.081 0.000 1.026 98 S CA 1.035 59.209 58.200 -0.042 0.000 0.981 98 S CB -1.703 61.486 63.200 -0.019 0.000 0.818 98 S HN 0.037 nan 8.310 nan 0.000 0.472 99 I N 1.899 122.421 120.570 -0.080 0.000 2.208 99 I HA -0.191 3.980 4.170 0.000 0.000 0.245 99 I C 2.752 178.646 176.117 -0.372 0.000 1.097 99 I CA 1.685 62.883 61.300 -0.169 0.000 1.363 99 I CB -0.377 37.566 38.000 -0.095 0.000 1.051 99 I HN 0.301 nan 8.210 nan 0.000 0.413 100 K N 1.619 121.777 120.400 -0.404 0.000 2.044 100 K HA -0.195 4.125 4.320 0.000 0.000 0.210 100 K C 2.146 178.551 176.600 -0.324 0.000 1.049 100 K CA 1.707 57.683 56.287 -0.518 0.000 0.927 100 K CB -0.247 32.133 32.500 -0.199 0.000 0.713 100 K HN 0.156 nan 8.250 nan 0.000 0.443 101 R N -0.564 119.806 120.500 -0.216 0.000 2.091 101 R HA -0.084 4.256 4.340 0.000 0.000 0.238 101 R C 2.323 178.516 176.300 -0.180 0.000 1.136 101 R CA 1.958 57.948 56.100 -0.184 0.000 0.959 101 R CB -0.666 29.559 30.300 -0.125 0.000 0.856 101 R HN 0.294 nan 8.270 nan 0.000 0.437 102 T N 1.594 116.049 114.554 -0.165 0.000 2.777 102 T HA -0.059 4.291 4.350 0.000 0.000 0.266 102 T C 1.884 176.507 174.700 -0.128 0.000 1.040 102 T CA 0.908 62.919 62.100 -0.148 0.000 1.141 102 T CB -0.106 68.697 68.868 -0.108 0.000 0.868 102 T HN 0.129 nan 8.240 nan 0.000 0.444 103 L N 0.397 121.549 121.223 -0.119 0.000 2.131 103 L HA -0.094 4.246 4.340 0.000 0.000 0.210 103 L C 2.634 179.614 176.870 0.184 0.000 1.092 103 L CA 1.281 56.163 54.840 0.071 0.000 0.759 103 L CB -0.408 41.649 42.059 -0.002 0.000 0.903 103 L HN 0.238 nan 8.230 nan 0.000 0.435 104 K N -0.371 120.038 120.400 0.014 0.000 2.057 104 K HA -0.185 4.135 4.320 0.000 0.000 0.207 104 K C 2.178 178.746 176.600 -0.053 0.000 1.049 104 K CA 2.031 58.306 56.287 -0.020 0.000 0.931 104 K CB -0.366 31.917 32.500 -0.362 0.000 0.714 104 K HN 0.469 nan 8.250 nan 0.000 0.440 105 T N -0.072 114.338 114.554 -0.240 0.000 2.788 105 T HA -0.156 4.194 4.350 0.000 0.000 0.268 105 T C 1.455 175.854 174.700 -0.502 0.000 1.044 105 T CA 1.470 63.218 62.100 -0.586 0.000 1.139 105 T CB -0.302 67.907 68.868 -1.099 0.000 0.867 105 T HN 0.048 nan 8.240 nan 0.000 0.454 106 D N 1.565 121.824 120.400 -0.235 0.000 2.149 106 D HA -0.031 4.609 4.640 0.000 0.000 0.198 106 D C 2.173 178.391 176.300 -0.136 0.000 0.990 106 D CA 0.924 54.879 54.000 -0.075 0.000 0.839 106 D CB -0.366 40.554 40.800 0.200 0.000 0.948 106 D HN 0.396 nan 8.370 nan 0.000 0.460 107 L N 0.451 121.563 121.223 -0.186 0.000 2.027 107 L HA -0.127 4.213 4.340 0.000 0.000 0.206 107 L C 2.605 179.289 176.870 -0.309 0.000 1.074 107 L CA 0.663 55.253 54.840 -0.416 0.000 0.745 107 L CB -0.328 41.457 42.059 -0.458 0.000 0.898 107 L HN -0.016 nan 8.230 nan 0.000 0.433 108 I N 0.011 120.483 120.570 -0.164 0.000 2.151 108 I HA -0.355 3.815 4.170 0.000 0.000 0.243 108 I C 2.793 178.888 176.117 -0.038 0.000 1.080 108 I CA 1.423 62.689 61.300 -0.056 0.000 1.339 108 I CB -0.512 37.526 38.000 0.064 0.000 1.039 108 I HN 0.236 nan 8.210 nan 0.000 0.409 109 A N 0.562 123.266 122.820 -0.193 0.000 1.902 109 A HA -0.150 4.170 4.320 0.000 0.000 0.217 109 A C 2.544 179.920 177.584 -0.347 0.000 1.181 109 A CA 1.847 53.743 52.037 -0.234 0.000 0.623 109 A CB -0.850 17.867 19.000 -0.471 0.000 0.818 109 A HN 0.445 nan 8.150 nan 0.000 0.443 110 A N -1.395 121.048 122.820 -0.629 0.000 1.858 110 A HA -0.140 4.180 4.320 0.000 0.000 0.216 110 A C 2.187 179.225 177.584 -0.910 0.000 1.190 110 A CA 1.710 52.922 52.037 -1.376 0.000 0.617 110 A CB -0.919 17.533 19.000 -0.914 0.000 0.827 110 A HN 0.723 nan 8.150 nan 0.000 0.443 111 Y N 0.500 120.445 120.300 -0.593 0.000 2.181 111 Y HA -0.065 4.486 4.550 0.001 0.000 0.288 111 Y C 2.622 178.380 175.900 -0.237 0.000 1.146 111 Y CA 1.376 59.235 58.100 -0.402 0.000 1.164 111 Y CB -0.391 37.861 38.460 -0.345 0.000 0.982 111 Y HN 0.302 nan 8.280 nan 0.000 0.515 112 A N -0.450 122.352 122.820 -0.030 0.000 2.019 112 A HA -0.042 4.278 4.320 0.000 0.000 0.219 112 A C 2.225 179.800 177.584 -0.014 0.000 1.164 112 A CA 1.525 53.589 52.037 0.046 0.000 0.644 112 A CB -1.323 17.840 19.000 0.272 0.000 0.805 112 A HN 0.563 nan 8.150 nan 0.000 0.449 113 G N -1.673 107.081 108.800 -0.077 0.000 3.088 113 G HA2 0.285 4.246 3.960 0.000 0.000 0.217 113 G HA3 0.285 4.246 3.960 0.000 0.000 0.217 113 G C -0.295 174.661 174.900 0.094 0.000 1.159 113 G CA 0.610 45.750 45.100 0.067 0.000 0.760 113 G HN 0.363 nan 8.290 nan 0.000 0.550 114 D N -0.367 119.974 120.400 -0.098 0.000 2.421 114 D HA 0.373 5.013 4.640 0.000 0.000 0.254 114 D C -1.804 174.420 176.300 -0.125 0.000 1.238 114 D CA -1.959 52.035 54.000 -0.010 0.000 0.919 114 D CB 2.137 42.974 40.800 0.061 0.000 1.152 114 D HN -0.141 nan 8.370 nan 0.000 0.552 115 P HA 0.006 nan 4.420 nan 0.000 0.225 115 P C 0.851 178.114 177.300 -0.062 0.000 1.148 115 P CA 0.569 63.619 63.100 -0.083 0.000 0.779 115 P CB 0.340 32.029 31.700 -0.017 0.000 0.780 116 A N -0.551 122.267 122.820 -0.003 0.000 2.169 116 A HA 0.333 4.653 4.320 0.000 0.000 0.212 116 A C 1.322 178.934 177.584 0.048 0.000 1.153 116 A CA 0.403 52.464 52.037 0.039 0.000 0.756 116 A CB -0.811 18.239 19.000 0.083 0.000 0.813 116 A HN 0.224 nan 8.150 nan 0.000 0.471 117 A N 1.009 123.812 122.820 -0.029 0.000 2.354 117 A HA 0.534 4.854 4.320 0.000 0.000 0.281 117 A C -0.963 176.602 177.584 -0.032 0.000 1.174 117 A CA -1.124 50.879 52.037 -0.058 0.000 0.828 117 A CB 0.320 19.175 19.000 -0.242 0.000 1.099 117 A HN 0.254 nan 8.150 nan 0.000 0.516 118 P HA 0.188 nan 4.420 nan 0.000 0.230 118 P C 0.598 177.988 177.300 0.151 0.000 1.168 118 P CA 1.178 64.334 63.100 0.094 0.000 0.793 118 P CB 0.554 32.285 31.700 0.051 0.000 0.851 119 G N -1.008 107.845 108.800 0.088 0.000 2.368 119 G HA2 0.226 4.186 3.960 0.000 0.000 0.293 119 G HA3 0.226 4.186 3.960 0.000 0.000 0.293 119 G C 0.120 174.848 174.900 -0.287 0.000 1.467 119 G CA -0.684 44.333 45.100 -0.137 0.000 0.804 119 G HN -0.055 nan 8.290 nan 0.000 0.535 120 L N 0.904 121.834 121.223 -0.488 0.000 2.127 120 L HA -0.131 4.209 4.340 0.000 0.000 0.211 120 L C 3.277 179.751 176.870 -0.659 0.000 1.089 120 L CA 2.158 56.626 54.840 -0.620 0.000 0.757 120 L CB -0.525 41.072 42.059 -0.770 0.000 0.899 120 L HN 0.750 nan 8.230 nan 0.000 0.434 121 S N 0.457 115.857 115.700 -0.501 0.000 2.387 121 S HA -0.255 4.215 4.470 0.000 0.000 0.230 121 S C 1.924 176.223 174.600 -0.502 0.000 1.035 121 S CA 1.426 59.303 58.200 -0.538 0.000 1.014 121 S CB -0.664 62.529 63.200 -0.012 0.000 0.836 121 S HN 0.327 nan 8.310 nan 0.000 0.466 122 L N 1.266 122.292 121.223 -0.329 0.000 2.179 122 L HA 0.289 4.629 4.340 0.000 0.000 0.208 122 L C 2.214 178.921 176.870 -0.273 0.000 1.096 122 L CA 1.177 55.894 54.840 -0.206 0.000 0.779 122 L CB -0.494 41.526 42.059 -0.065 0.000 0.922 122 L HN 0.386 nan 8.230 nan 0.000 0.443 123 I N -0.965 119.237 120.570 -0.613 0.000 2.179 123 I HA -0.324 3.846 4.170 0.000 0.000 0.242 123 I C 2.358 178.203 176.117 -0.454 0.000 1.088 123 I CA 1.513 62.335 61.300 -0.797 0.000 1.357 123 I CB -0.396 36.986 38.000 -1.031 0.000 1.051 123 I HN 0.171 nan 8.210 nan 0.000 0.409 124 I N 0.372 120.539 120.570 -0.672 0.000 2.163 124 I HA -0.281 3.889 4.170 0.000 0.000 0.243 124 I C 2.785 178.853 176.117 -0.083 0.000 1.085 124 I CA 1.300 62.264 61.300 -0.560 0.000 1.347 124 I CB -0.442 36.871 38.000 -1.144 0.000 1.044 124 I HN 0.208 nan 8.210 nan 0.000 0.408 125 R N 0.387 120.756 120.500 -0.217 0.000 2.090 125 R HA -0.094 4.246 4.340 0.000 0.000 0.228 125 R C 1.807 178.228 176.300 0.202 0.000 1.110 125 R CA 1.756 57.838 56.100 -0.029 0.000 0.973 125 R CB -0.402 29.764 30.300 -0.223 0.000 0.869 125 R HN 0.618 nan 8.270 nan 0.000 0.440 126 C N -4.560 114.855 119.300 0.191 0.000 4.150 126 C HA 0.380 4.840 4.460 0.000 0.000 0.330 126 C C 0.296 175.455 174.990 0.281 0.000 1.905 126 C CA -1.115 58.044 59.018 0.235 0.000 1.724 126 C CB -1.171 26.673 27.740 0.172 0.000 3.096 126 C HN 0.161 nan 8.230 nan 0.000 0.601 127 Y N 3.359 123.711 120.300 0.086 0.000 2.496 127 Y HA 0.281 4.832 4.550 0.002 0.000 0.334 127 Y C -0.715 175.273 175.900 0.147 0.000 1.080 127 Y CA -1.529 56.627 58.100 0.093 0.000 1.355 127 Y CB 1.153 39.660 38.460 0.080 0.000 1.193 127 Y HN 0.255 nan 8.280 nan 0.000 0.523 128 P HA -0.137 nan 4.420 nan 0.000 0.217 128 P C 1.544 178.926 177.300 0.138 0.000 1.151 128 P CA 1.621 64.791 63.100 0.117 0.000 0.828 128 P CB 0.176 31.875 31.700 -0.002 0.000 0.788 129 G N -0.405 108.456 108.800 0.103 0.000 2.469 129 G HA2 -0.298 3.662 3.960 0.000 0.000 0.220 129 G HA3 -0.298 3.662 3.960 0.000 0.000 0.220 129 G C 1.387 176.403 174.900 0.193 0.000 1.136 129 G CA 0.434 45.581 45.100 0.077 0.000 0.759 129 G HN 0.189 nan 8.290 nan 0.000 0.562 130 F N 1.183 121.218 119.950 0.142 0.000 2.206 130 F HA 0.028 4.554 4.527 -0.001 0.000 0.298 130 F C 2.860 178.736 175.800 0.126 0.000 1.090 130 F CA 1.288 59.359 58.000 0.118 0.000 1.323 130 F CB -0.032 39.008 39.000 0.066 0.000 1.028 130 F HN 0.070 nan 8.300 nan 0.000 0.492 131 Q N 0.641 120.508 119.800 0.112 0.000 2.096 131 Q HA -0.168 4.172 4.340 0.000 0.000 0.204 131 Q C 2.514 178.539 176.000 0.041 0.000 0.982 131 Q CA 1.579 57.407 55.803 0.043 0.000 0.850 131 Q CB -1.391 27.470 28.738 0.205 0.000 0.901 131 Q HN 0.505 nan 8.270 nan 0.000 0.422 132 A N 1.166 124.052 122.820 0.111 0.000 1.877 132 A HA -0.139 4.181 4.320 0.000 0.000 0.216 132 A C 2.386 180.038 177.584 0.113 0.000 1.186 132 A CA 2.134 54.252 52.037 0.135 0.000 0.620 132 A CB -0.935 18.138 19.000 0.122 0.000 0.822 132 A HN 0.301 nan 8.150 nan 0.000 0.443 133 V N -1.618 118.336 119.914 0.066 0.000 2.427 133 V HA -0.209 3.911 4.120 0.000 0.000 0.248 133 V C 2.220 178.329 176.094 0.025 0.000 1.051 133 V CA 1.814 64.187 62.300 0.121 0.000 1.048 133 V CB -1.009 30.918 31.823 0.174 0.000 0.666 133 V HN 0.484 nan 8.190 nan 0.000 0.456 134 I N 0.398 120.850 120.570 -0.196 0.000 2.118 134 I HA -0.220 3.950 4.170 0.000 0.000 0.241 134 I C 2.563 178.686 176.117 0.010 0.000 1.070 134 I CA 2.073 63.281 61.300 -0.153 0.000 1.327 134 I CB -0.395 37.485 38.000 -0.201 0.000 1.034 134 I HN 0.241 nan 8.210 nan 0.000 0.405 135 V N -0.029 119.910 119.914 0.043 0.000 2.379 135 V HA -0.288 3.832 4.120 0.000 0.000 0.245 135 V C 2.259 178.391 176.094 0.063 0.000 1.044 135 V CA 1.727 64.077 62.300 0.083 0.000 1.036 135 V CB -0.894 31.033 31.823 0.173 0.000 0.664 135 V HN 0.439 nan 8.190 nan 0.000 0.453 136 Y N 1.836 122.140 120.300 0.006 0.000 2.151 136 Y HA -0.275 4.277 4.550 0.004 0.000 0.284 136 Y C 2.639 178.543 175.900 0.008 0.000 1.166 136 Y CA 1.817 59.910 58.100 -0.012 0.000 1.163 136 Y CB -0.305 38.134 38.460 -0.034 0.000 0.974 136 Y HN 0.081 nan 8.280 nan 0.000 0.511 137 R N -0.513 119.789 120.500 -0.330 0.000 2.115 137 R HA -0.104 4.236 4.340 0.000 0.000 0.230 137 R C 1.979 178.131 176.300 -0.247 0.000 1.111 137 R CA 1.575 57.432 56.100 -0.405 0.000 0.976 137 R CB -0.342 29.884 30.300 -0.123 0.000 0.870 137 R HN 0.391 nan 8.270 nan 0.000 0.445 138 I N 0.473 120.971 120.570 -0.121 0.000 2.277 138 I HA -0.113 4.057 4.170 0.000 0.000 0.243 138 I C 2.484 178.550 176.117 -0.085 0.000 1.094 138 I CA 1.104 62.375 61.300 -0.049 0.000 1.393 138 I CB -0.530 37.487 38.000 0.028 0.000 1.078 138 I HN 0.050 nan 8.210 nan 0.000 0.417 139 A N -0.267 122.484 122.820 -0.115 0.000 1.948 139 A HA -0.344 3.976 4.320 0.000 0.000 0.220 139 A C 2.302 179.835 177.584 -0.085 0.000 1.177 139 A CA 2.370 54.341 52.037 -0.110 0.000 0.636 139 A CB -1.151 17.785 19.000 -0.108 0.000 0.815 139 A HN 0.573 nan 8.150 nan 0.000 0.449 140 H N -0.344 118.531 119.070 -0.324 0.000 2.387 140 H HA -0.061 4.495 4.556 0.001 0.000 0.299 140 H C 1.792 177.078 175.328 -0.070 0.000 1.090 140 H CA 1.780 57.680 56.048 -0.246 0.000 1.332 140 H CB -0.194 29.239 29.762 -0.548 0.000 1.386 140 H HN 0.159 nan 8.280 nan 0.000 0.516 141 V N 0.466 120.290 119.914 -0.151 0.000 2.343 141 V HA -0.242 3.878 4.120 0.000 0.000 0.247 141 V C 2.686 178.715 176.094 -0.108 0.000 1.051 141 V CA 1.683 63.902 62.300 -0.136 0.000 1.036 141 V CB -0.658 31.125 31.823 -0.067 0.000 0.654 141 V HN 0.397 nan 8.190 nan 0.000 0.451 142 L N -1.266 119.921 121.223 -0.061 0.000 2.012 142 L HA -0.253 4.087 4.340 0.000 0.000 0.210 142 L C 2.497 179.364 176.870 -0.005 0.000 1.073 142 L CA 2.271 57.095 54.840 -0.027 0.000 0.748 142 L CB -0.663 41.409 42.059 0.022 0.000 0.891 142 L HN 0.381 nan 8.230 nan 0.000 0.431 143 Y N 0.974 121.210 120.300 -0.106 0.000 2.181 143 Y HA -0.282 4.269 4.550 0.002 0.000 0.288 143 Y C 2.512 178.351 175.900 -0.101 0.000 1.146 143 Y CA 1.793 59.852 58.100 -0.068 0.000 1.164 143 Y CB -0.063 38.373 38.460 -0.040 0.000 0.982 143 Y HN 0.187 nan 8.280 nan 0.000 0.515 144 E N -1.328 118.820 120.200 -0.087 0.000 2.265 144 E HA -0.217 4.134 4.350 0.000 0.000 0.196 144 E C 1.884 178.431 176.600 -0.087 0.000 0.996 144 E CA 1.023 57.353 56.400 -0.117 0.000 0.832 144 E CB -0.270 29.309 29.700 -0.202 0.000 0.756 144 E HN 0.464 nan 8.360 nan 0.000 0.491 145 C N -0.220 119.025 119.300 -0.091 0.000 2.562 145 C HA 0.204 4.664 4.460 0.000 0.000 0.266 145 C C 1.720 176.751 174.990 0.068 0.000 1.382 145 C CA 0.442 59.415 59.018 -0.075 0.000 1.742 145 C CB -0.798 26.815 27.740 -0.211 0.000 1.812 145 C HN 0.696 nan 8.230 nan 0.000 0.559 146 G N 0.488 109.297 108.800 0.016 0.000 2.176 146 G HA2 -0.175 3.785 3.960 0.000 0.000 0.232 146 G HA3 -0.175 3.785 3.960 0.000 0.000 0.232 146 G C -0.079 174.905 174.900 0.140 0.000 0.986 146 G CA 0.070 45.199 45.100 0.048 0.000 0.643 146 G HN 0.484 nan 8.290 nan 0.000 0.522 147 E N 0.335 120.671 120.200 0.226 0.000 2.354 147 E HA 0.447 4.797 4.350 0.000 0.000 0.269 147 E C 0.951 177.600 176.600 0.083 0.000 1.036 147 E CA -0.350 56.230 56.400 0.301 0.000 0.876 147 E CB 0.445 30.337 29.700 0.319 0.000 1.009 147 E HN 0.270 nan 8.360 nan 0.000 0.416 148 R N 2.954 123.540 120.500 0.143 0.000 2.544 148 R HA 0.088 4.428 4.340 0.000 0.000 0.303 148 R C 0.576 176.800 176.300 -0.127 0.000 0.939 148 R CA 0.074 56.186 56.100 0.020 0.000 1.102 148 R CB 0.224 30.499 30.300 -0.042 0.000 1.440 148 R HN 0.517 nan 8.270 nan 0.000 0.532 149 Y N -1.246 119.012 120.300 -0.070 0.000 2.624 149 Y HA 0.017 4.568 4.550 0.002 0.000 0.260 149 Y C 2.087 177.719 175.900 -0.447 0.000 1.090 149 Y CA 0.402 58.337 58.100 -0.276 0.000 1.347 149 Y CB -0.602 37.643 38.460 -0.358 0.000 1.349 149 Y HN -0.099 nan 8.280 nan 0.000 0.502 150 Y N 1.270 121.347 120.300 -0.370 0.000 2.224 150 Y HA -0.261 4.290 4.550 0.001 0.000 0.289 150 Y C 2.602 178.439 175.900 -0.105 0.000 1.146 150 Y CA 1.112 59.032 58.100 -0.299 0.000 1.182 150 Y CB -0.814 37.610 38.460 -0.060 0.000 0.983 150 Y HN 0.376 nan 8.280 nan 0.000 0.524 151 C N 0.332 119.469 119.300 -0.272 0.000 2.422 151 C HA -0.079 4.381 4.460 0.000 0.000 0.279 151 C C 2.617 177.433 174.990 -0.290 0.000 1.305 151 C CA 1.118 59.959 59.018 -0.295 0.000 1.757 151 C CB -1.548 26.151 27.740 -0.069 0.000 1.962 151 C HN 0.521 nan 8.230 nan 0.000 0.499 152 R N 1.827 122.171 120.500 -0.260 0.000 2.075 152 R HA -0.063 4.277 4.340 0.000 0.000 0.232 152 R C 2.240 178.405 176.300 -0.224 0.000 1.126 152 R CA 2.072 58.006 56.100 -0.277 0.000 0.963 152 R CB -0.964 29.182 30.300 -0.256 0.000 0.858 152 R HN 0.757 nan 8.270 nan 0.000 0.435 153 E N -0.281 119.789 120.200 -0.216 0.000 2.077 153 E HA -0.251 4.099 4.350 0.000 0.000 0.193 153 E C 1.940 178.444 176.600 -0.161 0.000 0.989 153 E CA 1.629 57.958 56.400 -0.119 0.000 0.800 153 E CB -0.164 29.544 29.700 0.013 0.000 0.746 153 E HN 0.402 nan 8.360 nan 0.000 0.452 154 M N -0.212 119.191 119.600 -0.328 0.000 2.080 154 M HA -0.206 4.274 4.480 0.000 0.000 0.260 154 M C 1.812 177.997 176.300 -0.192 0.000 1.068 154 M CA 1.450 56.585 55.300 -0.275 0.000 1.109 154 M CB 0.030 32.374 32.600 -0.426 0.000 1.342 154 M HN 0.227 nan 8.290 nan 0.000 0.405 155 M N -0.115 119.378 119.600 -0.179 0.000 2.394 155 M HA -0.099 4.381 4.480 0.000 0.000 0.264 155 M C 1.690 177.929 176.300 -0.100 0.000 1.073 155 M CA 1.211 56.440 55.300 -0.119 0.000 1.111 155 M CB -1.361 31.161 32.600 -0.131 0.000 1.401 155 M HN 0.201 nan 8.290 nan 0.000 0.448 156 E N -0.064 120.076 120.200 -0.101 0.000 2.204 156 E HA -0.041 4.309 4.350 0.000 0.000 0.194 156 E C 2.154 178.694 176.600 -0.100 0.000 0.989 156 E CA 0.716 57.105 56.400 -0.018 0.000 0.824 156 E CB -0.205 29.492 29.700 -0.004 0.000 0.756 156 E HN 0.385 nan 8.360 nan 0.000 0.477 157 S N 0.503 116.033 115.700 -0.283 0.000 2.356 157 S HA -0.113 4.357 4.470 0.000 0.000 0.223 157 S C 2.243 176.430 174.600 -0.689 0.000 1.032 157 S CA 1.058 58.868 58.200 -0.649 0.000 1.005 157 S CB -0.220 62.293 63.200 -1.145 0.000 0.867 157 S HN 0.067 nan 8.310 nan 0.000 0.449 158 V N 1.616 121.272 119.914 -0.429 0.000 2.287 158 V HA -0.225 3.895 4.120 0.000 0.000 0.248 158 V C 2.336 178.499 176.094 0.116 0.000 1.053 158 V CA 2.147 64.451 62.300 0.006 0.000 1.027 158 V CB -0.851 31.039 31.823 0.111 0.000 0.646 158 V HN 0.495 nan 8.190 nan 0.000 0.447 159 H N 0.785 119.821 119.070 -0.056 0.000 2.319 159 H HA -0.149 4.405 4.556 -0.003 0.000 0.297 159 H C 2.482 177.801 175.328 -0.015 0.000 1.097 159 H CA 2.078 58.106 56.048 -0.033 0.000 1.285 159 H CB -0.373 29.357 29.762 -0.054 0.000 1.368 159 H HN 0.398 nan 8.280 nan 0.000 0.495 160 S N -0.861 114.830 115.700 -0.015 0.000 2.383 160 S HA -0.139 4.332 4.470 0.000 0.000 0.227 160 S C 1.940 176.573 174.600 0.054 0.000 1.026 160 S CA 1.033 59.203 58.200 -0.051 0.000 0.981 160 S CB -0.421 62.751 63.200 -0.047 0.000 0.818 160 S HN 0.535 nan 8.310 nan 0.000 0.472 161 Y N 2.466 122.763 120.300 -0.005 0.000 2.314 161 Y HA -0.085 4.466 4.550 0.002 0.000 0.293 161 Y C 2.497 178.446 175.900 0.083 0.000 1.129 161 Y CA 1.609 59.763 58.100 0.090 0.000 1.201 161 Y CB -0.129 38.488 38.460 0.262 0.000 0.999 161 Y HN 0.400 nan 8.280 nan 0.000 0.541 162 T N -6.022 108.569 114.554 0.062 0.000 2.986 162 T HA 0.211 4.561 4.350 0.000 0.000 0.264 162 T C 0.823 175.533 174.700 0.017 0.000 0.964 162 T CA 0.425 62.523 62.100 -0.003 0.000 0.895 162 T CB -0.289 68.643 68.868 0.107 0.000 1.163 162 T HN 0.085 nan 8.240 nan 0.000 0.517 163 S N 0.616 116.348 115.700 0.055 0.000 3.380 163 S HA -0.134 4.336 4.470 0.000 0.000 0.300 163 S C 0.139 174.832 174.600 0.154 0.000 1.255 163 S CA 0.668 58.918 58.200 0.083 0.000 0.963 163 S CB -2.264 60.940 63.200 0.007 0.000 1.106 163 S HN 0.780 nan 8.310 nan 0.000 0.629 164 I N 1.754 122.410 120.570 0.143 0.000 2.353 164 I HA 0.374 4.544 4.170 0.000 0.000 0.293 164 I C 0.037 176.164 176.117 0.017 0.000 0.992 164 I CA -0.305 61.036 61.300 0.068 0.000 1.268 164 I CB 1.093 39.116 38.000 0.038 0.000 1.387 164 I HN -0.040 nan 8.210 nan 0.000 0.478 165 D N 8.204 128.527 120.400 -0.128 0.000 2.438 165 D HA 0.427 5.067 4.640 0.000 0.000 0.257 165 D C -0.756 175.399 176.300 -0.242 0.000 1.148 165 D CA -0.221 53.541 54.000 -0.397 0.000 0.902 165 D CB 0.613 41.085 40.800 -0.547 0.000 1.062 165 D HN 0.292 nan 8.370 nan 0.000 0.518 166 I N 3.027 123.486 120.570 -0.185 0.000 2.382 166 I HA 0.184 4.354 4.170 0.000 0.000 0.285 166 I C 0.153 176.208 176.117 -0.102 0.000 1.007 166 I CA -1.018 60.193 61.300 -0.149 0.000 1.142 166 I CB 1.350 39.252 38.000 -0.162 0.000 1.289 166 I HN 0.292 nan 8.210 nan 0.000 0.453 167 H N 8.869 127.830 119.070 -0.181 0.000 2.886 167 H HA 0.104 4.659 4.556 -0.001 0.000 0.329 167 H C -1.442 173.835 175.328 -0.084 0.000 1.044 167 H CA -0.718 55.240 56.048 -0.149 0.000 1.456 167 H CB 1.196 30.841 29.762 -0.194 0.000 1.464 167 H HN 0.337 nan 8.280 nan 0.000 0.573 168 P HA -0.136 nan 4.420 nan 0.000 0.223 168 P C 1.180 178.485 177.300 0.008 0.000 1.144 168 P CA 1.543 64.629 63.100 -0.024 0.000 0.783 168 P CB 0.057 31.702 31.700 -0.091 0.000 0.771 169 G N 0.174 108.844 108.800 -0.218 0.000 2.484 169 G HA2 0.055 4.015 3.960 0.000 0.000 0.218 169 G HA3 0.055 4.015 3.960 0.000 0.000 0.218 169 G C 0.788 175.577 174.900 -0.185 0.000 1.130 169 G CA 0.394 44.963 45.100 -0.885 0.000 0.784 169 G HN 0.486 nan 8.290 nan 0.000 0.543 170 A N 0.332 123.115 122.820 -0.062 0.000 2.531 170 A HA 0.488 4.808 4.320 0.000 0.000 0.236 170 A C 0.435 177.889 177.584 -0.216 0.000 1.062 170 A CA 0.224 52.181 52.037 -0.133 0.000 0.760 170 A CB 0.237 19.098 19.000 -0.233 0.000 0.995 170 A HN 0.249 nan 8.150 nan 0.000 0.501 171 S N 1.514 117.075 115.700 -0.233 0.000 2.438 171 S HA 0.613 5.083 4.470 0.000 0.000 0.316 171 S C -0.468 173.965 174.600 -0.279 0.000 1.084 171 S CA -0.216 57.809 58.200 -0.292 0.000 1.107 171 S CB 0.431 63.577 63.200 -0.090 0.000 0.981 171 S HN 0.503 nan 8.310 nan 0.000 0.466 172 I N 2.996 123.394 120.570 -0.287 0.000 2.478 172 I HA 0.358 4.528 4.170 0.000 0.000 0.287 172 I C 0.163 176.136 176.117 -0.239 0.000 1.042 172 I CA -0.762 60.294 61.300 -0.407 0.000 1.067 172 I CB 1.676 39.164 38.000 -0.852 0.000 1.233 172 I HN 0.359 nan 8.210 nan 0.000 0.431 173 K N 2.884 123.166 120.400 -0.196 0.000 2.273 173 K HA 0.444 4.764 4.320 0.000 0.000 0.240 173 K C 0.697 177.246 176.600 -0.084 0.000 1.056 173 K CA -0.449 55.778 56.287 -0.099 0.000 0.910 173 K CB 0.563 33.029 32.500 -0.055 0.000 1.196 173 K HN 0.754 nan 8.250 nan 0.000 0.509 174 G N -0.964 107.806 108.800 -0.050 0.000 2.588 174 G HA2 0.044 4.004 3.960 0.000 0.000 0.278 174 G HA3 0.044 4.004 3.960 0.000 0.000 0.278 174 G C -0.437 174.393 174.900 -0.117 0.000 1.307 174 G CA -0.258 44.791 45.100 -0.085 0.000 1.016 174 G HN 0.880 nan 8.290 nan 0.000 0.503 175 H N -2.157 116.706 119.070 -0.346 0.000 2.655 175 H HA -0.189 4.366 4.556 -0.001 0.000 0.313 175 H C -0.517 174.565 175.328 -0.409 0.000 1.141 175 H CA 1.039 56.661 56.048 -0.710 0.000 1.138 175 H CB -1.188 27.532 29.762 -1.737 0.000 1.446 175 H HN 0.280 nan 8.280 nan 0.000 0.415 176 F N 1.090 120.920 119.950 -0.201 0.000 2.404 176 F HA 0.481 5.007 4.527 -0.002 0.000 0.339 176 F C -0.683 175.165 175.800 0.080 0.000 1.105 176 F CA -1.415 56.544 58.000 -0.069 0.000 1.087 176 F CB 0.846 39.802 39.000 -0.073 0.000 1.143 176 F HN 0.047 nan 8.300 nan 0.000 0.491 177 F N 7.700 127.191 119.950 -0.765 0.000 2.585 177 F HA 0.552 5.083 4.527 0.006 0.000 0.319 177 F C -1.655 173.675 175.800 -0.783 0.000 1.165 177 F CA -1.663 55.966 58.000 -0.617 0.000 0.949 177 F CB 1.055 39.877 39.000 -0.296 0.000 1.218 177 F HN 0.309 nan 8.300 nan 0.000 0.453 178 I N 5.463 125.434 120.570 -0.999 0.000 2.328 178 I HA 0.232 4.402 4.170 0.000 0.000 0.287 178 I C -0.628 174.769 176.117 -1.201 0.000 1.012 178 I CA -0.492 60.236 61.300 -0.954 0.000 1.195 178 I CB 1.050 38.742 38.000 -0.514 0.000 1.350 178 I HN 0.424 nan 8.210 nan 0.000 0.464 179 D N 4.745 124.281 120.400 -1.441 0.000 2.225 179 D HA 0.284 4.924 4.640 0.000 0.000 0.248 179 D C 0.563 176.579 176.300 -0.473 0.000 1.096 179 D CA 0.415 53.759 54.000 -1.092 0.000 0.863 179 D CB 0.604 40.778 40.800 -1.045 0.000 1.156 179 D HN 0.663 nan 8.370 nan 0.000 0.450 180 H N 2.150 121.069 119.070 -0.252 0.000 4.856 180 H HA -0.315 4.242 4.556 0.003 0.000 0.059 180 H C 1.387 176.633 175.328 -0.137 0.000 0.596 180 H CA 2.162 58.121 56.048 -0.149 0.000 0.946 180 H CB -1.305 28.420 29.762 -0.061 0.000 0.453 180 H HN 0.650 nan 8.280 nan 0.000 0.801 181 G N -0.529 108.267 108.800 -0.007 0.000 2.299 181 G HA2 -0.321 3.639 3.960 0.000 0.000 0.237 181 G HA3 -0.321 3.639 3.960 0.000 0.000 0.237 181 G C 0.213 175.104 174.900 -0.015 0.000 1.027 181 G CA 0.265 45.330 45.100 -0.059 0.000 0.619 181 G HN 0.736 nan 8.290 nan 0.000 0.513 182 V N 1.790 121.706 119.914 0.002 0.000 2.557 182 V HA 0.364 4.484 4.120 0.000 0.000 0.301 182 V C 1.897 177.995 176.094 0.008 0.000 1.026 182 V CA 2.120 64.422 62.300 0.003 0.000 1.137 182 V CB 0.521 32.339 31.823 -0.009 0.000 0.917 182 V HN 2.159 nan 8.190 nan 0.000 0.484 183 G N 3.664 112.477 108.800 0.021 0.000 2.176 183 G HA2 -0.215 3.745 3.960 0.000 0.000 0.253 183 G HA3 -0.215 3.745 3.960 0.000 0.000 0.253 183 G C 0.155 175.061 174.900 0.010 0.000 0.979 183 G CA -0.059 45.053 45.100 0.021 0.000 0.641 183 G HN 0.803 nan 8.290 nan 0.000 0.530 184 V N 0.964 120.878 119.914 0.000 0.000 2.540 184 V HA 0.380 4.500 4.120 0.000 0.000 0.297 184 V C 0.710 176.781 176.094 -0.039 0.000 1.024 184 V CA 0.342 62.631 62.300 -0.019 0.000 1.105 184 V CB 1.483 33.286 31.823 -0.033 0.000 0.938 184 V HN 0.356 nan 8.190 nan 0.000 0.482 185 V N 7.209 127.092 119.914 -0.052 0.000 2.483 185 V HA 0.523 4.643 4.120 0.000 0.000 0.297 185 V C -0.317 175.710 176.094 -0.111 0.000 1.027 185 V CA -0.376 61.868 62.300 -0.092 0.000 0.855 185 V CB 1.864 33.640 31.823 -0.078 0.000 0.995 185 V HN 0.678 nan 8.190 nan 0.000 0.424 186 I N 4.117 124.593 120.570 -0.156 0.000 2.439 186 I HA 0.532 4.702 4.170 0.000 0.000 0.283 186 I C 0.865 176.819 176.117 -0.271 0.000 1.023 186 I CA -0.370 60.814 61.300 -0.193 0.000 1.100 186 I CB 1.904 39.789 38.000 -0.191 0.000 1.238 186 I HN 0.703 nan 8.210 nan 0.000 0.445 187 G N 3.240 111.766 108.800 -0.457 0.000 2.599 187 G HA2 0.086 4.046 3.960 0.000 0.000 0.264 187 G HA3 0.086 4.046 3.960 0.000 0.000 0.264 187 G C 0.679 175.237 174.900 -0.570 0.000 1.200 187 G CA -0.230 44.366 45.100 -0.839 0.000 0.896 187 G HN 0.816 nan 8.290 nan 0.000 0.536 188 E N -1.265 118.598 120.200 -0.561 0.000 2.171 188 E HA -0.196 4.154 4.350 0.000 0.000 0.197 188 E C 1.987 178.489 176.600 -0.162 0.000 0.997 188 E CA 1.793 57.878 56.400 -0.526 0.000 0.810 188 E CB 0.022 29.240 29.700 -0.803 0.000 0.738 188 E HN 0.510 nan 8.360 nan 0.000 0.467 189 T N -2.495 112.155 114.554 0.160 0.000 3.174 189 T HA 0.544 4.894 4.350 0.000 0.000 0.269 189 T C 0.186 174.945 174.700 0.098 0.000 1.017 189 T CA -0.046 62.132 62.100 0.131 0.000 0.899 189 T CB 0.737 69.676 68.868 0.119 0.000 1.077 189 T HN 0.243 nan 8.240 nan 0.000 0.552 190 A N 2.059 124.890 122.820 0.019 0.000 2.462 190 A HA 0.604 4.924 4.320 0.000 0.000 0.243 190 A C 0.141 177.685 177.584 -0.067 0.000 1.076 190 A CA -0.292 51.728 52.037 -0.029 0.000 0.773 190 A CB -0.045 18.882 19.000 -0.122 0.000 1.010 190 A HN 0.595 nan 8.150 nan 0.000 0.493 191 I N 2.948 123.486 120.570 -0.053 0.000 2.466 191 I HA 0.400 4.570 4.170 0.000 0.000 0.289 191 I C -0.644 175.421 176.117 -0.087 0.000 1.026 191 I CA -0.081 61.177 61.300 -0.069 0.000 1.078 191 I CB 1.466 39.452 38.000 -0.024 0.000 1.249 191 I HN 0.504 nan 8.210 nan 0.000 0.429 192 I N 4.578 125.063 120.570 -0.142 0.000 2.466 192 I HA 0.450 4.620 4.170 0.000 0.000 0.289 192 I C 0.781 176.824 176.117 -0.124 0.000 1.026 192 I CA -0.430 60.783 61.300 -0.145 0.000 1.078 192 I CB 2.284 40.124 38.000 -0.267 0.000 1.249 192 I HN 0.626 nan 8.210 nan 0.000 0.429 193 G N 3.655 112.420 108.800 -0.058 0.000 2.489 193 G HA2 0.241 4.201 3.960 0.000 0.000 0.271 193 G HA3 0.241 4.201 3.960 0.000 0.000 0.271 193 G C -0.330 174.548 174.900 -0.038 0.000 1.427 193 G CA -0.176 44.902 45.100 -0.036 0.000 1.057 193 G HN 0.581 nan 8.290 nan 0.000 0.532 194 E N -1.895 118.287 120.200 -0.030 0.000 2.390 194 E HA 0.195 4.545 4.350 0.000 0.000 0.261 194 E C -0.653 175.914 176.600 -0.055 0.000 1.076 194 E CA -0.288 56.084 56.400 -0.047 0.000 0.905 194 E CB 0.188 29.876 29.700 -0.020 0.000 0.984 194 E HN 0.400 nan 8.360 nan 0.000 0.427 195 W N 1.271 122.477 121.300 -0.157 0.000 5.563 195 W HA -0.281 4.378 4.660 -0.003 0.000 0.396 195 W C -0.526 175.939 176.519 -0.091 0.000 1.519 195 W CA -0.121 57.088 57.345 -0.227 0.000 0.953 195 W CB -1.310 27.672 29.460 -0.797 0.000 2.691 195 W HN 0.359 nan 8.180 nan 0.000 1.444 196 C N 1.767 121.209 119.300 0.236 0.000 2.347 196 C HA 0.675 5.135 4.460 0.000 0.000 0.353 196 C C 0.831 175.927 174.990 0.176 0.000 1.273 196 C CA -0.694 58.474 59.018 0.250 0.000 1.861 196 C CB 0.494 28.432 27.740 0.330 0.000 2.420 196 C HN 0.278 nan 8.230 nan 0.000 0.542 197 R N 5.845 126.415 120.500 0.118 0.000 2.360 197 R HA 0.718 5.058 4.340 0.000 0.000 0.318 197 R C -1.287 174.930 176.300 -0.139 0.000 0.950 197 R CA -0.411 55.673 56.100 -0.027 0.000 0.837 197 R CB 0.615 30.987 30.300 0.120 0.000 1.165 197 R HN 0.817 nan 8.270 nan 0.000 0.458 198 I N 4.631 124.963 120.570 -0.396 0.000 2.498 198 I HA 0.332 4.502 4.170 0.000 0.000 0.290 198 I C -0.847 174.968 176.117 -0.503 0.000 1.032 198 I CA -0.925 60.206 61.300 -0.282 0.000 1.073 198 I CB 1.677 39.579 38.000 -0.164 0.000 1.251 198 I HN 0.572 nan 8.210 nan 0.000 0.426 199 Y N 3.206 123.436 120.300 -0.116 0.000 2.565 199 Y HA 0.253 4.803 4.550 0.000 0.000 0.325 199 Y C 0.415 176.278 175.900 -0.061 0.000 1.221 199 Y CA -0.563 57.484 58.100 -0.088 0.000 1.316 199 Y CB 0.674 39.119 38.460 -0.024 0.000 1.404 199 Y HN 0.445 nan 8.280 nan 0.000 0.527 200 Q N -0.108 119.792 119.800 0.166 0.000 2.369 200 Q HA -0.033 4.307 4.340 0.000 0.000 0.295 200 Q C 0.175 176.205 176.000 0.051 0.000 1.075 200 Q CA 1.017 56.863 55.803 0.072 0.000 0.941 200 Q CB 0.504 29.273 28.738 0.052 0.000 1.260 200 Q HN 0.876 nan 8.270 nan 0.000 0.417 201 S N -0.788 114.925 115.700 0.022 0.000 3.490 201 S HA -0.120 4.350 4.470 0.000 0.000 0.301 201 S C -0.011 174.602 174.600 0.022 0.000 1.233 201 S CA 0.732 58.940 58.200 0.014 0.000 0.914 201 S CB -1.468 61.735 63.200 0.006 0.000 1.047 201 S HN 0.550 nan 8.310 nan 0.000 0.602 202 V N 2.130 122.061 119.914 0.029 0.000 2.461 202 V HA 0.377 4.497 4.120 0.000 0.000 0.275 202 V C 0.730 176.834 176.094 0.017 0.000 1.047 202 V CA 0.091 62.413 62.300 0.036 0.000 0.955 202 V CB 1.693 33.546 31.823 0.050 0.000 0.988 202 V HN 0.375 nan 8.190 nan 0.000 0.471 203 T N 7.178 121.747 114.554 0.024 0.000 2.771 203 T HA 0.540 4.891 4.350 0.000 0.000 0.281 203 T C -0.188 174.526 174.700 0.022 0.000 0.982 203 T CA -0.239 61.866 62.100 0.008 0.000 0.978 203 T CB 0.678 69.548 68.868 0.003 0.000 0.930 203 T HN 0.376 nan 8.240 nan 0.000 0.447 204 L N 3.931 125.148 121.223 -0.010 0.000 2.371 204 L HA 0.635 4.975 4.340 0.000 0.000 0.262 204 L C 0.771 177.618 176.870 -0.039 0.000 1.054 204 L CA -0.291 54.545 54.840 -0.006 0.000 0.924 204 L CB 0.309 42.352 42.059 -0.027 0.000 1.295 204 L HN 0.893 nan 8.230 nan 0.000 0.441 205 G N 1.293 110.115 108.800 0.036 0.000 2.827 205 G HA2 0.849 4.809 3.960 0.000 0.000 0.202 205 G HA3 0.849 4.809 3.960 0.000 0.000 0.202 205 G C -1.895 173.156 174.900 0.252 0.000 1.185 205 G CA 0.183 45.339 45.100 0.093 0.000 0.920 205 G HN 0.484 nan 8.290 nan 0.000 0.550 206 A N -0.917 121.996 122.820 0.155 0.000 2.606 206 A HA 0.810 5.130 4.320 0.000 0.000 0.293 206 A C -1.056 176.354 177.584 -0.290 0.000 1.082 206 A CA -0.487 51.509 52.037 -0.068 0.000 0.685 206 A CB 1.456 20.361 19.000 -0.158 0.000 1.284 206 A HN 0.619 nan 8.150 nan 0.000 0.408 207 M N 0.885 120.201 119.600 -0.474 0.000 2.535 207 M HA 0.451 4.931 4.480 0.000 0.000 0.314 207 M C -1.439 174.336 176.300 -0.874 0.000 1.153 207 M CA -0.284 54.646 55.300 -0.616 0.000 0.924 207 M CB 2.229 34.476 32.600 -0.589 0.000 1.710 207 M HN 0.842 nan 8.290 nan 0.000 0.451 208 H N 1.551 120.419 119.070 -0.337 0.000 2.887 208 H HA 0.393 4.952 4.556 0.005 0.000 0.300 208 H C -1.374 173.809 175.328 -0.243 0.000 1.038 208 H CA -0.395 55.517 56.048 -0.228 0.000 1.352 208 H CB 0.632 30.336 29.762 -0.097 0.000 1.473 208 H HN 0.385 nan 8.280 nan 0.000 0.503 209 F N 1.540 121.548 119.950 0.098 0.000 2.495 209 F HA 0.061 4.583 4.527 -0.009 0.000 0.365 209 F C 1.104 176.944 175.800 0.067 0.000 1.090 209 F CA -0.315 57.722 58.000 0.063 0.000 1.235 209 F CB 0.590 39.616 39.000 0.044 0.000 1.119 209 F HN 0.433 nan 8.300 nan 0.000 0.562 210 Q N 2.010 121.948 119.800 0.230 0.000 2.239 210 Q HA 0.247 4.587 4.340 0.000 0.000 0.286 210 Q C 0.242 176.313 176.000 0.118 0.000 1.102 210 Q CA 0.293 56.177 55.803 0.135 0.000 0.936 210 Q CB 0.330 29.128 28.738 0.101 0.000 1.127 210 Q HN 0.745 nan 8.270 nan 0.000 0.380 211 E N 3.283 123.537 120.200 0.090 0.000 2.028 211 E HA 0.195 4.545 4.350 0.000 0.000 0.266 211 E C -0.735 175.892 176.600 0.045 0.000 0.962 211 E CA -0.578 55.861 56.400 0.065 0.000 0.784 211 E CB 0.944 30.679 29.700 0.059 0.000 1.114 211 E HN 0.578 nan 8.360 nan 0.000 0.414 212 E N 2.128 122.352 120.200 0.040 0.000 2.035 212 E HA 0.496 4.846 4.350 0.000 0.000 0.271 212 E C 0.863 177.476 176.600 0.023 0.000 0.953 212 E CA 0.825 57.243 56.400 0.029 0.000 0.777 212 E CB 0.440 30.157 29.700 0.029 0.000 1.104 212 E HN 1.047 nan 8.360 nan 0.000 0.408 213 G N 2.781 111.592 108.800 0.019 0.000 2.601 213 G HA2 -0.103 3.857 3.960 0.000 0.000 0.261 213 G HA3 -0.103 3.857 3.960 0.000 0.000 0.261 213 G C 0.567 175.477 174.900 0.016 0.000 1.289 213 G CA -0.080 45.030 45.100 0.018 0.000 0.920 213 G HN 1.176 nan 8.290 nan 0.000 0.571 214 G N -3.196 105.612 108.800 0.014 0.000 4.262 214 G HA2 0.478 4.438 3.960 0.000 0.000 0.140 214 G HA3 0.478 4.438 3.960 0.000 0.000 0.140 214 G C -0.286 174.616 174.900 0.003 0.000 1.200 214 G CA 0.959 46.065 45.100 0.011 0.000 1.048 214 G HN 1.770 nan 8.290 nan 0.000 0.358 215 V N 3.250 123.162 119.914 -0.003 0.000 2.311 215 V HA 0.488 4.608 4.120 0.000 0.000 0.275 215 V C 0.229 176.305 176.094 -0.030 0.000 1.022 215 V CA -0.571 61.721 62.300 -0.014 0.000 0.830 215 V CB 0.916 32.733 31.823 -0.009 0.000 1.012 215 V HN 0.379 nan 8.190 nan 0.000 0.452 216 I N 3.548 124.085 120.570 -0.055 0.000 2.754 216 I HA 0.133 4.303 4.170 0.000 0.000 0.285 216 I C 0.938 177.002 176.117 -0.089 0.000 1.166 216 I CA -0.038 61.206 61.300 -0.093 0.000 1.417 216 I CB 0.357 38.242 38.000 -0.191 0.000 1.382 216 I HN 0.588 nan 8.210 nan 0.000 0.588 217 K N 5.017 125.367 120.400 -0.082 0.000 2.524 217 K HA -0.022 4.298 4.320 0.000 0.000 0.279 217 K C -0.407 176.146 176.600 -0.078 0.000 0.993 217 K CA -0.301 55.948 56.287 -0.063 0.000 1.030 217 K CB 0.493 32.963 32.500 -0.051 0.000 0.891 217 K HN 0.375 nan 8.250 nan 0.000 0.488 218 R N 2.714 123.184 120.500 -0.050 0.000 2.340 218 R HA 0.258 4.598 4.340 0.000 0.000 0.300 218 R C 0.847 177.125 176.300 -0.035 0.000 1.069 218 R CA 0.394 56.469 56.100 -0.043 0.000 0.984 218 R CB 0.018 30.305 30.300 -0.022 0.000 1.003 218 R HN 0.989 nan 8.270 nan 0.000 0.459 219 G N 1.725 110.504 108.800 -0.036 0.000 2.547 219 G HA2 -0.309 3.651 3.960 0.000 0.000 0.271 219 G HA3 -0.309 3.651 3.960 0.000 0.000 0.271 219 G C -0.332 174.549 174.900 -0.033 0.000 1.209 219 G CA 1.033 46.122 45.100 -0.018 0.000 0.959 219 G HN 1.748 nan 8.290 nan 0.000 0.563 220 T N -3.689 110.858 114.554 -0.012 0.000 0.541 220 T HA 0.110 4.460 4.350 0.000 0.000 0.774 220 T C -0.112 174.565 174.700 -0.039 0.000 0.992 220 T CA 1.310 63.400 62.100 -0.017 0.000 4.077 220 T CB -0.441 68.413 68.868 -0.023 0.000 2.303 220 T HN 2.446 nan 8.240 nan 0.000 0.398 221 K N 2.449 122.834 120.400 -0.025 0.000 2.419 221 K HA 0.346 4.666 4.320 0.000 0.000 0.282 221 K C 1.555 178.104 176.600 -0.086 0.000 1.056 221 K CA 0.607 56.872 56.287 -0.036 0.000 1.035 221 K CB 0.033 32.530 32.500 -0.005 0.000 0.921 221 K HN 0.850 nan 8.250 nan 0.000 0.472 222 R N 2.459 122.844 120.500 -0.191 0.000 2.504 222 R HA 0.149 4.489 4.340 0.000 0.000 0.341 222 R C -0.479 175.589 176.300 -0.386 0.000 0.905 222 R CA -0.514 55.419 56.100 -0.278 0.000 1.133 222 R CB 0.056 30.172 30.300 -0.307 0.000 1.704 222 R HN 0.437 nan 8.270 nan 0.000 0.503 223 H N 1.447 120.510 119.070 -0.011 0.000 2.710 223 H HA 0.511 5.066 4.556 -0.002 0.000 0.361 223 H C -2.661 172.654 175.328 -0.021 0.000 1.175 223 H CA -2.460 53.573 56.048 -0.025 0.000 1.206 223 H CB 1.840 31.573 29.762 -0.048 0.000 1.750 223 H HN -0.127 nan 8.280 nan 0.000 0.553 224 P HA 0.059 nan 4.420 nan 0.000 0.270 224 P C -0.315 177.003 177.300 0.031 0.000 1.223 224 P CA 0.070 63.201 63.100 0.050 0.000 0.785 224 P CB 0.506 32.232 31.700 0.042 0.000 0.923 225 T N 1.395 115.960 114.554 0.018 0.000 2.797 225 T HA 0.450 4.800 4.350 0.000 0.000 0.279 225 T C -0.445 174.260 174.700 0.009 0.000 0.991 225 T CA -0.350 61.755 62.100 0.008 0.000 0.979 225 T CB 0.598 69.472 68.868 0.011 0.000 0.943 225 T HN 0.001 nan 8.240 nan 0.000 0.444 226 V N 2.748 122.663 119.914 0.001 0.000 2.540 226 V HA 0.699 4.819 4.120 0.000 0.000 0.302 226 V C 0.921 177.022 176.094 0.012 0.000 1.035 226 V CA -0.694 61.613 62.300 0.012 0.000 0.873 226 V CB 1.896 33.728 31.823 0.014 0.000 0.992 226 V HN 1.013 nan 8.190 nan 0.000 0.428 227 G N 2.643 111.458 108.800 0.026 0.000 2.514 227 G HA2 0.274 4.234 3.960 0.000 0.000 0.245 227 G HA3 0.274 4.234 3.960 0.000 0.000 0.245 227 G C -0.554 174.361 174.900 0.024 0.000 1.488 227 G CA -0.357 44.762 45.100 0.031 0.000 1.063 227 G HN 0.631 nan 8.290 nan 0.000 0.557 228 D N -1.223 119.194 120.400 0.028 0.000 2.229 228 D HA 0.334 4.974 4.640 0.000 0.000 0.249 228 D C -0.513 175.778 176.300 -0.015 0.000 1.027 228 D CA -0.091 53.905 54.000 -0.007 0.000 0.923 228 D CB 0.857 41.694 40.800 0.062 0.000 1.174 228 D HN 0.361 nan 8.370 nan 0.000 0.443 229 Y N -1.524 118.748 120.300 -0.046 0.000 3.389 229 Y HA -0.228 4.321 4.550 -0.001 0.000 0.213 229 Y C -0.271 175.601 175.900 -0.048 0.000 1.272 229 Y CA -0.041 57.994 58.100 -0.108 0.000 1.444 229 Y CB -1.759 36.411 38.460 -0.484 0.000 1.445 229 Y HN 0.059 nan 8.280 nan 0.000 0.583 230 V N 0.353 120.338 119.914 0.118 0.000 2.472 230 V HA 0.517 4.637 4.120 0.000 0.000 0.290 230 V C 0.520 176.702 176.094 0.147 0.000 1.037 230 V CA -0.492 61.880 62.300 0.119 0.000 0.908 230 V CB 2.093 33.971 31.823 0.092 0.000 0.985 230 V HN 0.262 nan 8.190 nan 0.000 0.454 231 T N 6.149 120.794 114.554 0.152 0.000 2.792 231 T HA 0.643 4.993 4.350 0.000 0.000 0.280 231 T C -0.354 174.447 174.700 0.169 0.000 0.990 231 T CA -0.151 62.056 62.100 0.179 0.000 0.960 231 T CB 0.907 69.901 68.868 0.211 0.000 0.939 231 T HN 0.401 nan 8.240 nan 0.000 0.439 232 I N 2.755 123.435 120.570 0.182 0.000 2.382 232 I HA 0.441 4.611 4.170 0.000 0.000 0.285 232 I C 1.102 177.356 176.117 0.228 0.000 1.007 232 I CA -0.851 60.546 61.300 0.162 0.000 1.142 232 I CB 1.308 39.379 38.000 0.118 0.000 1.289 232 I HN 0.700 nan 8.210 nan 0.000 0.453 233 G N 3.774 112.668 108.800 0.157 0.000 2.606 233 G HA2 0.225 4.186 3.960 0.000 0.000 0.252 233 G HA3 0.225 4.186 3.960 0.000 0.000 0.252 233 G C 0.053 174.998 174.900 0.075 0.000 1.206 233 G CA -0.309 44.838 45.100 0.078 0.000 0.861 233 G HN 0.536 nan 8.290 nan 0.000 0.561 234 T N 0.275 114.825 114.554 -0.008 0.000 2.866 234 T HA 0.341 4.691 4.350 0.000 0.000 0.293 234 T C 1.613 176.326 174.700 0.022 0.000 1.005 234 T CA 1.434 63.545 62.100 0.019 0.000 1.162 234 T CB 0.472 69.309 68.868 -0.052 0.000 0.968 234 T HN 1.849 nan 8.240 nan 0.000 0.530 235 G N 2.071 110.892 108.800 0.036 0.000 2.179 235 G HA2 -0.119 3.841 3.960 0.000 0.000 0.260 235 G HA3 -0.119 3.841 3.960 0.000 0.000 0.260 235 G C 0.326 175.255 174.900 0.048 0.000 0.977 235 G CA -0.067 45.049 45.100 0.027 0.000 0.641 235 G HN 1.284 nan 8.290 nan 0.000 0.533 236 A N 0.242 123.103 122.820 0.069 0.000 2.520 236 A HA 0.542 4.862 4.320 0.000 0.000 0.245 236 A C 0.463 178.110 177.584 0.105 0.000 1.072 236 A CA 0.492 52.587 52.037 0.097 0.000 0.761 236 A CB 0.337 19.396 19.000 0.099 0.000 1.004 236 A HN 0.218 nan 8.150 nan 0.000 0.499 237 K N 2.926 123.421 120.400 0.159 0.000 2.404 237 K HA 0.404 4.724 4.320 0.000 0.000 0.257 237 K C -1.184 175.586 176.600 0.283 0.000 1.026 237 K CA -0.398 55.997 56.287 0.181 0.000 0.951 237 K CB 1.296 33.873 32.500 0.129 0.000 1.203 237 K HN 0.327 nan 8.250 nan 0.000 0.446 238 V N 5.302 125.324 119.914 0.179 0.000 2.328 238 V HA 0.440 4.560 4.120 0.000 0.000 0.278 238 V C -0.024 176.159 176.094 0.147 0.000 1.021 238 V CA -0.747 61.641 62.300 0.146 0.000 0.838 238 V CB 0.701 32.575 31.823 0.084 0.000 0.999 238 V HN 0.500 nan 8.190 nan 0.000 0.447 239 L N 4.375 125.707 121.223 0.180 0.000 2.381 239 L HA 0.987 5.328 4.340 0.000 0.000 0.268 239 L C 0.525 177.450 176.870 0.092 0.000 0.997 239 L CA -0.398 54.547 54.840 0.176 0.000 0.818 239 L CB 2.016 44.272 42.059 0.329 0.000 1.310 239 L HN 0.867 nan 8.230 nan 0.000 0.416 240 G N 1.836 110.671 108.800 0.058 0.000 2.661 240 G HA2 -0.234 3.727 3.960 0.000 0.000 0.685 240 G HA3 -0.234 3.727 3.960 0.000 0.000 0.685 240 G C -0.739 174.163 174.900 0.002 0.000 1.298 240 G CA -0.721 44.386 45.100 0.012 0.000 0.855 240 G HN 0.739 nan 8.290 nan 0.000 0.560 241 N N 0.541 119.230 118.700 -0.018 0.000 2.971 241 N HA 0.360 5.100 4.740 0.000 0.000 0.294 241 N C 0.539 176.045 175.510 -0.006 0.000 1.210 241 N CA 0.349 53.390 53.050 -0.015 0.000 1.157 241 N CB -0.999 37.474 38.487 -0.024 0.000 1.450 241 N HN 0.889 nan 8.380 nan 0.000 0.527 242 I N -1.750 118.820 120.570 0.000 0.000 2.957 242 I HA 0.600 4.771 4.170 0.000 0.000 0.310 242 I C -0.545 175.573 176.117 0.001 0.000 1.063 242 I CA -1.258 60.038 61.300 -0.006 0.000 1.033 242 I CB 1.810 39.799 38.000 -0.018 0.000 1.230 242 I HN -0.115 nan 8.210 nan 0.000 0.447 243 I N 3.788 124.357 120.570 -0.002 0.000 2.362 243 I HA 0.389 4.559 4.170 0.000 0.000 0.289 243 I C -0.652 175.468 176.117 0.006 0.000 0.994 243 I CA -0.938 60.366 61.300 0.005 0.000 1.158 243 I CB 1.938 39.943 38.000 0.007 0.000 1.315 243 I HN 0.309 nan 8.210 nan 0.000 0.451 244 V N 5.813 125.734 119.914 0.013 0.000 2.394 244 V HA 0.476 4.596 4.120 0.000 0.000 0.282 244 V C 0.911 177.022 176.094 0.029 0.000 1.031 244 V CA -0.482 61.829 62.300 0.019 0.000 0.881 244 V CB 1.211 33.050 31.823 0.025 0.000 0.982 244 V HN 0.893 nan 8.190 nan 0.000 0.451 245 G N 3.439 112.260 108.800 0.034 0.000 2.611 245 G HA2 0.352 4.312 3.960 0.000 0.000 0.273 245 G HA3 0.352 4.312 3.960 0.000 0.000 0.273 245 G C 0.196 175.135 174.900 0.066 0.000 1.305 245 G CA -0.332 44.798 45.100 0.049 0.000 1.010 245 G HN 0.650 nan 8.290 nan 0.000 0.509 246 S N -1.372 114.383 115.700 0.092 0.000 2.614 246 S HA 0.303 4.773 4.470 0.000 0.000 0.265 246 S C 0.015 174.708 174.600 0.155 0.000 1.303 246 S CA -0.122 58.135 58.200 0.094 0.000 1.000 246 S CB 0.320 63.600 63.200 0.134 0.000 0.935 246 S HN 0.673 nan 8.310 nan 0.000 0.551 247 H N -1.654 117.500 119.070 0.140 0.000 2.626 247 H HA -0.116 4.440 4.556 -0.000 0.000 0.317 247 H C -0.756 174.613 175.328 0.067 0.000 1.140 247 H CA 0.245 56.350 56.048 0.097 0.000 1.134 247 H CB -1.880 27.895 29.762 0.021 0.000 1.486 247 H HN 0.138 nan 8.280 nan 0.000 0.417 248 V N 0.779 120.773 119.914 0.134 0.000 2.435 248 V HA 0.401 4.521 4.120 0.000 0.000 0.290 248 V C 0.708 176.861 176.094 0.098 0.000 1.030 248 V CA -0.602 61.755 62.300 0.096 0.000 0.881 248 V CB 1.937 33.801 31.823 0.069 0.000 0.983 248 V HN 0.324 nan 8.190 nan 0.000 0.445 249 R N 4.609 125.159 120.500 0.084 0.000 2.343 249 R HA 0.681 5.021 4.340 0.000 0.000 0.320 249 R C -1.110 175.238 176.300 0.079 0.000 0.956 249 R CA -0.376 55.780 56.100 0.094 0.000 0.836 249 R CB 1.649 32.008 30.300 0.097 0.000 1.151 249 R HN 0.599 nan 8.270 nan 0.000 0.450 250 I N 1.966 122.592 120.570 0.092 0.000 2.362 250 I HA 0.338 4.508 4.170 0.000 0.000 0.289 250 I C 0.909 177.085 176.117 0.098 0.000 0.994 250 I CA -0.506 60.845 61.300 0.085 0.000 1.158 250 I CB 2.025 40.074 38.000 0.082 0.000 1.315 250 I HN 0.659 nan 8.210 nan 0.000 0.451 251 G N 3.914 112.782 108.800 0.114 0.000 2.599 251 G HA2 0.539 4.499 3.960 0.000 0.000 0.264 251 G HA3 0.539 4.499 3.960 0.000 0.000 0.264 251 G C -0.029 174.918 174.900 0.078 0.000 1.200 251 G CA -0.489 44.680 45.100 0.116 0.000 0.896 251 G HN 0.788 nan 8.290 nan 0.000 0.536 252 A N 0.144 122.988 122.820 0.040 0.000 2.498 252 A HA 0.369 4.689 4.320 0.000 0.000 0.239 252 A C 1.144 178.755 177.584 0.045 0.000 1.068 252 A CA 0.382 52.430 52.037 0.018 0.000 0.766 252 A CB -0.153 18.833 19.000 -0.023 0.000 1.003 252 A HN 1.043 nan 8.150 nan 0.000 0.497 253 N N -1.072 117.655 118.700 0.044 0.000 2.713 253 N HA -0.173 4.567 4.740 0.000 0.000 0.251 253 N C -0.265 175.307 175.510 0.103 0.000 1.117 253 N CA 1.068 54.152 53.050 0.057 0.000 0.770 253 N CB -2.257 36.252 38.487 0.036 0.000 1.137 253 N HN 0.670 nan 8.380 nan 0.000 0.566 254 C N 0.471 119.843 119.300 0.121 0.000 2.644 254 C HA 0.214 4.674 4.460 0.000 0.000 0.417 254 C C 1.076 176.219 174.990 0.255 0.000 1.304 254 C CA -0.651 58.464 59.018 0.161 0.000 2.035 254 C CB -0.261 27.551 27.740 0.121 0.000 2.673 254 C HN 0.482 nan 8.230 nan 0.000 0.602 255 W N 5.918 127.234 121.300 0.026 0.000 2.299 255 W HA 0.631 5.294 4.660 0.005 0.000 0.319 255 W C -1.549 174.984 176.519 0.022 0.000 1.008 255 W CA -0.866 56.493 57.345 0.024 0.000 1.384 255 W CB 0.303 29.779 29.460 0.027 0.000 1.220 255 W HN 0.560 nan 8.180 nan 0.000 0.402 256 I N 6.282 126.877 120.570 0.042 0.000 2.355 256 I HA 0.097 4.268 4.170 0.000 0.000 0.288 256 I C 0.259 176.152 176.117 -0.374 0.000 0.999 256 I CA 0.089 61.264 61.300 -0.209 0.000 1.163 256 I CB 1.691 39.664 38.000 -0.045 0.000 1.316 256 I HN 0.402 nan 8.210 nan 0.000 0.454 257 D N 3.784 123.857 120.400 -0.544 0.000 2.479 257 D HA 0.137 4.777 4.640 0.000 0.000 0.216 257 D C 0.301 176.455 176.300 -0.243 0.000 1.110 257 D CA 0.313 54.001 54.000 -0.520 0.000 0.841 257 D CB 0.661 41.000 40.800 -0.768 0.000 1.040 257 D HN 0.291 nan 8.370 nan 0.000 0.505 258 R N 0.227 120.610 120.500 -0.195 0.000 2.817 258 R HA 0.317 4.658 4.340 0.000 0.000 0.268 258 R C -1.427 174.824 176.300 -0.082 0.000 1.027 258 R CA -0.615 55.414 56.100 -0.118 0.000 0.928 258 R CB 0.763 30.992 30.300 -0.117 0.000 1.228 258 R HN -0.303 nan 8.270 nan 0.000 0.469 259 D N 0.241 120.609 120.400 -0.054 0.000 2.548 259 D HA 0.098 4.738 4.640 0.000 0.000 0.231 259 D C -0.615 175.662 176.300 -0.038 0.000 1.142 259 D CA 0.726 54.705 54.000 -0.035 0.000 0.866 259 D CB 0.475 41.261 40.800 -0.024 0.000 1.190 259 D HN 0.151 nan 8.370 nan 0.000 0.469 260 V N 3.473 123.372 119.914 -0.024 0.000 2.407 260 V HA 0.145 4.265 4.120 0.000 0.000 0.291 260 V C -0.059 176.032 176.094 -0.005 0.000 1.018 260 V CA -0.990 61.297 62.300 -0.022 0.000 0.842 260 V CB 1.903 33.715 31.823 -0.019 0.000 0.996 260 V HN 0.390 nan 8.190 nan 0.000 0.426 261 D N 2.241 122.637 120.400 -0.008 0.000 2.357 261 D HA 0.249 4.889 4.640 0.000 0.000 0.242 261 D C 0.593 176.905 176.300 0.019 0.000 1.153 261 D CA 0.119 54.121 54.000 0.004 0.000 0.918 261 D CB 1.023 41.822 40.800 -0.003 0.000 1.181 261 D HN 0.486 nan 8.370 nan 0.000 0.435 262 S N 1.158 116.879 115.700 0.035 0.000 2.560 262 S HA -0.044 4.426 4.470 0.000 0.000 0.276 262 S C 0.388 175.020 174.600 0.053 0.000 1.350 262 S CA -0.220 58.018 58.200 0.063 0.000 1.024 262 S CB 0.031 63.279 63.200 0.080 0.000 0.864 262 S HN 0.454 nan 8.310 nan 0.000 0.536 263 N N 1.663 120.414 118.700 0.085 0.000 2.671 263 N HA -0.167 4.573 4.740 0.000 0.000 0.261 263 N C -0.743 174.780 175.510 0.021 0.000 1.053 263 N CA 0.673 53.754 53.050 0.051 0.000 0.732 263 N CB -0.841 37.644 38.487 -0.003 0.000 0.887 263 N HN 0.635 nan 8.380 nan 0.000 0.546 264 Q N -0.285 119.531 119.800 0.028 0.000 2.416 264 Q HA 0.437 4.777 4.340 0.000 0.000 0.281 264 Q C -0.885 175.111 176.000 -0.006 0.000 1.067 264 Q CA -0.566 55.233 55.803 -0.007 0.000 0.809 264 Q CB 2.227 30.953 28.738 -0.021 0.000 1.418 264 Q HN 0.122 nan 8.270 nan 0.000 0.411 265 T N 1.088 115.611 114.554 -0.051 0.000 2.792 265 T HA 0.489 4.839 4.350 0.000 0.000 0.280 265 T C -0.678 173.895 174.700 -0.212 0.000 0.990 265 T CA -0.454 61.607 62.100 -0.064 0.000 0.960 265 T CB 1.150 70.013 68.868 -0.007 0.000 0.939 265 T HN 0.236 nan 8.240 nan 0.000 0.439 266 V N 5.406 125.230 119.914 -0.150 0.000 2.417 266 V HA 0.736 4.856 4.120 0.000 0.000 0.291 266 V C -0.875 175.151 176.094 -0.113 0.000 1.024 266 V CA -0.760 61.419 62.300 -0.202 0.000 0.861 266 V CB 0.488 32.263 31.823 -0.080 0.000 0.985 266 V HN 0.932 nan 8.190 nan 0.000 0.436 267 Y N 0.000 120.308 120.300 0.013 0.000 2.660 267 Y HA 0.000 4.544 4.550 -0.009 0.000 0.201 267 Y CA 0.000 58.109 58.100 0.015 0.000 1.940 267 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 267 Y HN 0.000 nan 8.280 nan 0.000 0.758