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 3kdq_1_A DATA FIRST_RESID 0 DATA SEQUENCE AXYLAEALAQ RVEAQRRYSE LNQLLLDVAK VQEGDQPAEN PHEILTELEE DATA SEQUENCE LTTRINDLVR RINRTNSVTE FSEGXTLADA LSVRDALLKK RTLYSDLADQ DATA SEQUENCE LTSRQDRYSR SEIKYVATXD AREIRKKADL AAKEYRQLDV DIQRLNWQTE DATA SEQUENCE LQ 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.543 177.584 -0.068 0.000 1.274 0 A CA 0.000 52.014 52.037 -0.037 0.000 0.836 0 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 3 L N 2.506 123.739 121.223 0.016 0.000 2.081 3 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 3 L C 2.018 178.751 176.870 -0.228 0.000 1.080 3 L CA 2.773 57.557 54.840 -0.092 0.000 0.754 3 L CB -0.706 41.306 42.059 -0.079 0.000 0.893 3 L HN 0.853 nan 8.230 nan 0.000 0.433 4 A N -0.637 121.917 122.820 -0.443 0.000 1.883 4 A HA -0.271 4.049 4.320 -0.000 0.000 0.217 4 A C 2.136 179.362 177.584 -0.596 0.000 1.186 4 A CA 2.008 53.575 52.037 -0.783 0.000 0.624 4 A CB -0.735 17.090 19.000 -1.958 0.000 0.822 4 A HN 0.651 nan 8.150 nan 0.000 0.444 5 E N -0.251 119.648 120.200 -0.502 0.000 2.085 5 E HA -0.148 4.201 4.350 -0.000 0.000 0.194 5 E C 2.307 178.828 176.600 -0.132 0.000 0.994 5 E CA 0.985 57.248 56.400 -0.228 0.000 0.801 5 E CB -0.343 29.301 29.700 -0.094 0.000 0.743 5 E HN 0.637 nan 8.360 nan 0.000 0.453 6 A N 1.178 123.923 122.820 -0.125 0.000 1.902 6 A HA -0.186 4.133 4.320 -0.000 0.000 0.217 6 A C 2.109 179.646 177.584 -0.078 0.000 1.181 6 A CA 1.134 53.123 52.037 -0.081 0.000 0.623 6 A CB -0.457 18.503 19.000 -0.068 0.000 0.818 6 A HN 0.095 nan 8.150 nan 0.000 0.443 7 L N -0.363 120.795 121.223 -0.107 0.000 2.042 7 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 7 L C 2.977 179.814 176.870 -0.055 0.000 1.076 7 L CA 1.885 56.675 54.840 -0.083 0.000 0.749 7 L CB -1.332 40.664 42.059 -0.105 0.000 0.893 7 L HN 0.423 nan 8.230 nan 0.000 0.432 8 A N -1.352 121.433 122.820 -0.059 0.000 1.858 8 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 8 A C 2.252 179.832 177.584 -0.007 0.000 1.190 8 A CA 1.597 53.625 52.037 -0.015 0.000 0.617 8 A CB -0.564 18.440 19.000 0.007 0.000 0.827 8 A HN 0.488 nan 8.150 nan 0.000 0.443 9 Q N -1.050 118.741 119.800 -0.015 0.000 2.112 9 Q HA -0.230 4.109 4.340 -0.000 0.000 0.206 9 Q C 2.429 178.425 176.000 -0.007 0.000 0.987 9 Q CA 1.738 57.537 55.803 -0.006 0.000 0.858 9 Q CB -0.209 28.523 28.738 -0.011 0.000 0.905 9 Q HN 0.640 nan 8.270 nan 0.000 0.420 10 R N 0.029 120.518 120.500 -0.019 0.000 2.097 10 R HA -0.185 4.155 4.340 -0.000 0.000 0.236 10 R C 2.222 178.515 176.300 -0.012 0.000 1.135 10 R CA 1.706 57.793 56.100 -0.021 0.000 0.934 10 R CB -0.432 29.849 30.300 -0.032 0.000 0.846 10 R HN 0.136 nan 8.270 nan 0.000 0.431 11 V N 1.168 121.077 119.914 -0.009 0.000 2.282 11 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 11 V C 2.335 178.437 176.094 0.013 0.000 1.057 11 V CA 2.367 64.668 62.300 0.001 0.000 1.032 11 V CB -0.583 31.244 31.823 0.007 0.000 0.645 11 V HN 0.459 nan 8.190 nan 0.000 0.447 12 E N 0.371 120.582 120.200 0.017 0.000 2.038 12 E HA -0.222 4.127 4.350 -0.000 0.000 0.195 12 E C 2.137 178.757 176.600 0.034 0.000 1.000 12 E CA 1.917 58.332 56.400 0.026 0.000 0.803 12 E CB -0.593 29.122 29.700 0.025 0.000 0.750 12 E HN 0.525 nan 8.360 nan 0.000 0.448 13 A N 0.705 123.543 122.820 0.029 0.000 1.865 13 A HA -0.283 4.037 4.320 -0.000 0.000 0.217 13 A C 2.146 179.772 177.584 0.071 0.000 1.191 13 A CA 2.082 54.146 52.037 0.046 0.000 0.623 13 A CB -0.838 18.180 19.000 0.030 0.000 0.826 13 A HN 0.445 nan 8.150 nan 0.000 0.444 14 Q N -0.987 118.831 119.800 0.031 0.000 2.297 14 Q HA -0.193 4.147 4.340 -0.000 0.000 0.208 14 Q C 2.205 178.259 176.000 0.089 0.000 0.981 14 Q CA 1.352 57.168 55.803 0.022 0.000 0.876 14 Q CB -0.242 28.471 28.738 -0.041 0.000 0.921 14 Q HN 0.714 nan 8.270 nan 0.000 0.446 15 R N 1.121 121.663 120.500 0.070 0.000 2.062 15 R HA -0.020 4.320 4.340 -0.000 0.000 0.226 15 R C 2.244 178.593 176.300 0.081 0.000 1.125 15 R CA 0.587 56.727 56.100 0.067 0.000 0.966 15 R CB 0.133 30.459 30.300 0.043 0.000 0.861 15 R HN 0.127 nan 8.270 nan 0.000 0.433 16 R N -0.565 119.982 120.500 0.079 0.000 2.083 16 R HA -0.224 4.116 4.340 -0.000 0.000 0.237 16 R C 2.258 178.613 176.300 0.090 0.000 1.137 16 R CA 2.064 58.204 56.100 0.068 0.000 0.951 16 R CB -0.744 29.591 30.300 0.059 0.000 0.851 16 R HN 0.319 nan 8.270 nan 0.000 0.434 17 Y N 1.238 121.538 120.300 -0.001 0.000 2.053 17 Y HA -0.351 4.199 4.550 -0.000 0.000 0.277 17 Y C 2.842 178.741 175.900 -0.003 0.000 1.159 17 Y CA 2.202 60.300 58.100 -0.002 0.000 1.125 17 Y CB -0.564 37.895 38.460 -0.002 0.000 0.969 17 Y HN 0.036 nan 8.280 nan 0.000 0.492 18 S N -0.337 115.548 115.700 0.309 0.000 2.387 18 S HA -0.281 4.189 4.470 -0.000 0.000 0.230 18 S C 1.853 176.474 174.600 0.036 0.000 1.035 18 S CA 2.004 60.309 58.200 0.177 0.000 1.014 18 S CB -0.482 62.803 63.200 0.140 0.000 0.836 18 S HN 0.714 nan 8.310 nan 0.000 0.466 19 E N -0.284 119.930 120.200 0.023 0.000 2.051 19 E HA -0.036 4.314 4.350 -0.000 0.000 0.189 19 E C 2.085 178.659 176.600 -0.044 0.000 0.979 19 E CA 1.006 57.403 56.400 -0.005 0.000 0.803 19 E CB -0.175 29.530 29.700 0.007 0.000 0.761 19 E HN 0.340 nan 8.360 nan 0.000 0.451 20 L N 1.807 122.987 121.223 -0.072 0.000 2.042 20 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 20 L C 2.126 178.899 176.870 -0.161 0.000 1.076 20 L CA 1.458 56.230 54.840 -0.112 0.000 0.749 20 L CB -0.965 41.015 42.059 -0.131 0.000 0.893 20 L HN 0.139 nan 8.230 nan 0.000 0.432 21 N N -0.695 117.857 118.700 -0.247 0.000 2.061 21 N HA -0.246 4.494 4.740 -0.000 0.000 0.193 21 N C 1.923 177.362 175.510 -0.117 0.000 1.030 21 N CA 1.297 54.202 53.050 -0.241 0.000 0.856 21 N CB -0.078 38.251 38.487 -0.263 0.000 1.023 21 N HN 0.245 nan 8.380 nan 0.000 0.424 22 Q N 0.510 120.265 119.800 -0.075 0.000 2.002 22 Q HA -0.079 4.261 4.340 -0.000 0.000 0.204 22 Q C 2.110 178.081 176.000 -0.049 0.000 0.988 22 Q CA 1.082 56.858 55.803 -0.045 0.000 0.843 22 Q CB -1.109 27.614 28.738 -0.025 0.000 0.908 22 Q HN 0.428 nan 8.270 nan 0.000 0.420 23 L N 0.175 121.366 121.223 -0.052 0.000 1.978 23 L HA -0.218 4.122 4.340 -0.000 0.000 0.218 23 L C 2.264 179.100 176.870 -0.057 0.000 1.075 23 L CA 1.886 56.697 54.840 -0.048 0.000 0.767 23 L CB -1.240 40.791 42.059 -0.047 0.000 0.890 23 L HN 0.404 nan 8.230 nan 0.000 0.434 24 L N -0.784 120.394 121.223 -0.076 0.000 1.991 24 L HA -0.309 4.031 4.340 -0.000 0.000 0.221 24 L C 2.442 179.270 176.870 -0.071 0.000 1.079 24 L CA 2.330 57.120 54.840 -0.084 0.000 0.778 24 L CB -0.777 41.219 42.059 -0.106 0.000 0.893 24 L HN 0.358 nan 8.230 nan 0.000 0.437 25 L N -0.978 120.208 121.223 -0.062 0.000 2.042 25 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 25 L C 2.271 179.117 176.870 -0.039 0.000 1.076 25 L CA 1.475 56.286 54.840 -0.048 0.000 0.749 25 L CB -0.877 41.159 42.059 -0.039 0.000 0.893 25 L HN 0.323 nan 8.230 nan 0.000 0.432 26 D N -0.476 119.903 120.400 -0.036 0.000 2.097 26 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 26 D C 2.141 178.423 176.300 -0.030 0.000 0.989 26 D CA 1.148 55.131 54.000 -0.028 0.000 0.827 26 D CB -0.189 40.596 40.800 -0.025 0.000 0.966 26 D HN 0.093 nan 8.370 nan 0.000 0.456 27 V N 0.732 120.624 119.914 -0.038 0.000 3.510 27 V HA 0.023 4.142 4.120 -0.000 0.000 0.270 27 V C 1.971 178.035 176.094 -0.050 0.000 1.201 27 V CA 0.883 63.159 62.300 -0.040 0.000 1.166 27 V CB -0.266 31.531 31.823 -0.044 0.000 0.825 27 V HN 0.137 nan 8.190 nan 0.000 0.484 28 A N -0.733 122.056 122.820 -0.052 0.000 2.067 28 A HA 0.053 4.373 4.320 -0.000 0.000 0.217 28 A C 1.409 178.968 177.584 -0.042 0.000 1.156 28 A CA 0.934 52.936 52.037 -0.059 0.000 0.683 28 A CB 0.079 19.045 19.000 -0.057 0.000 0.808 28 A HN 0.500 nan 8.150 nan 0.000 0.455 29 K N -1.821 118.560 120.400 -0.030 0.000 2.208 29 K HA 0.687 5.007 4.320 -0.000 0.000 0.241 29 K C -1.203 175.387 176.600 -0.016 0.000 1.087 29 K CA -0.309 55.965 56.287 -0.020 0.000 0.883 29 K CB 2.345 34.835 32.500 -0.016 0.000 1.360 29 K HN 0.247 nan 8.250 nan 0.000 0.496 30 V N -1.867 118.041 119.914 -0.010 0.000 3.218 30 V HA 0.186 4.306 4.120 -0.000 0.000 0.266 30 V C -1.639 174.452 176.094 -0.005 0.000 1.831 30 V CA -1.336 60.959 62.300 -0.007 0.000 0.997 30 V CB 1.192 33.011 31.823 -0.006 0.000 1.324 30 V HN 0.765 nan 8.190 nan 0.000 0.469 31 Q N -0.104 119.694 119.800 -0.003 0.000 2.194 31 Q HA 0.483 4.823 4.340 -0.000 0.000 0.245 31 Q C 0.584 176.584 176.000 -0.001 0.000 0.993 31 Q CA -0.772 55.030 55.803 -0.002 0.000 0.930 31 Q CB 1.281 30.018 28.738 -0.002 0.000 1.238 31 Q HN 0.781 nan 8.270 nan 0.000 0.486 32 E N 0.506 120.706 120.200 0.000 0.000 2.517 32 E HA -0.261 4.089 4.350 -0.000 0.000 0.251 32 E C 0.839 177.440 176.600 0.002 0.000 0.990 32 E CA 2.157 58.558 56.400 0.001 0.000 1.133 32 E CB -0.753 28.948 29.700 0.001 0.000 1.088 32 E HN 0.865 nan 8.360 nan 0.000 0.516 33 G N 1.788 110.589 108.800 0.001 0.000 4.294 33 G HA2 0.155 4.115 3.960 -0.000 0.000 0.301 33 G HA3 0.155 4.115 3.960 -0.000 0.000 0.301 33 G C -0.090 174.811 174.900 0.002 0.000 1.321 33 G CA -0.333 44.769 45.100 0.002 0.000 1.190 33 G HN 0.037 nan 8.290 nan 0.000 0.600 34 D N -0.167 120.234 120.400 0.002 0.000 2.406 34 D HA 0.433 5.073 4.640 -0.000 0.000 0.288 34 D C 0.083 176.385 176.300 0.003 0.000 1.186 34 D CA -0.076 53.925 54.000 0.001 0.000 1.098 34 D CB 0.579 41.379 40.800 -0.001 0.000 1.160 34 D HN 0.007 nan 8.370 nan 0.000 0.561 35 Q N -0.527 119.274 119.800 0.002 0.000 2.527 35 Q HA 0.335 4.675 4.340 -0.000 0.000 0.280 35 Q C -2.740 173.261 176.000 0.002 0.000 0.977 35 Q CA -1.282 54.524 55.803 0.004 0.000 0.837 35 Q CB 1.873 30.614 28.738 0.004 0.000 1.454 35 Q HN 0.081 nan 8.270 nan 0.000 0.387 36 P HA 0.261 nan 4.420 nan 0.000 0.276 36 P C 0.183 177.481 177.300 -0.003 0.000 1.264 36 P CA 0.099 63.197 63.100 -0.003 0.000 0.769 36 P CB 0.669 32.370 31.700 0.002 0.000 0.840 37 A N 3.258 126.073 122.820 -0.007 0.000 1.954 37 A HA -0.247 4.073 4.320 -0.000 0.000 0.222 37 A C 0.980 178.561 177.584 -0.006 0.000 1.199 37 A CA 1.742 53.775 52.037 -0.007 0.000 0.657 37 A CB -0.645 18.349 19.000 -0.010 0.000 0.823 37 A HN 0.613 nan 8.150 nan 0.000 0.463 38 E N -2.157 118.038 120.200 -0.009 0.000 2.423 38 E HA 0.367 4.717 4.350 -0.000 0.000 0.269 38 E C -0.839 175.758 176.600 -0.004 0.000 0.948 38 E CA -0.816 55.580 56.400 -0.007 0.000 0.802 38 E CB 0.886 30.579 29.700 -0.012 0.000 1.339 38 E HN 0.304 nan 8.360 nan 0.000 0.445 39 N N 1.971 120.674 118.700 0.006 0.000 2.420 39 N HA 0.144 4.884 4.740 -0.000 0.000 0.249 39 N C -2.064 173.446 175.510 -0.000 0.000 1.033 39 N CA -1.634 51.430 53.050 0.023 0.000 0.944 39 N CB 1.113 39.634 38.487 0.057 0.000 1.113 39 N HN 0.206 nan 8.380 nan 0.000 0.502 40 P HA -0.229 nan 4.420 nan 0.000 0.214 40 P C 1.046 178.252 177.300 -0.157 0.000 1.164 40 P CA 1.705 64.707 63.100 -0.163 0.000 0.942 40 P CB -0.071 31.438 31.700 -0.318 0.000 0.791 41 H N -0.718 118.342 119.070 -0.016 0.000 2.426 41 H HA -0.139 4.417 4.556 -0.000 0.000 0.298 41 H C 1.962 177.281 175.328 -0.014 0.000 1.107 41 H CA 1.353 57.393 56.048 -0.014 0.000 1.298 41 H CB -0.427 29.329 29.762 -0.010 0.000 1.377 41 H HN 0.391 nan 8.280 nan 0.000 0.519 42 E N 0.522 120.778 120.200 0.093 0.000 2.028 42 E HA -0.067 4.283 4.350 -0.000 0.000 0.190 42 E C 2.455 179.062 176.600 0.011 0.000 0.984 42 E CA 0.382 56.809 56.400 0.045 0.000 0.800 42 E CB 0.061 29.781 29.700 0.034 0.000 0.758 42 E HN 0.316 nan 8.360 nan 0.000 0.448 43 I N 1.414 121.977 120.570 -0.012 0.000 2.194 43 I HA -0.307 3.862 4.170 -0.000 0.000 0.246 43 I C 2.523 178.610 176.117 -0.051 0.000 1.093 43 I CA 0.901 62.179 61.300 -0.037 0.000 1.355 43 I CB -0.151 37.816 38.000 -0.054 0.000 1.046 43 I HN 0.211 nan 8.210 nan 0.000 0.413 44 L N 0.503 121.696 121.223 -0.051 0.000 2.012 44 L HA -0.258 4.081 4.340 -0.000 0.000 0.210 44 L C 2.845 179.702 176.870 -0.022 0.000 1.073 44 L CA 2.447 57.257 54.840 -0.050 0.000 0.748 44 L CB -0.599 41.434 42.059 -0.044 0.000 0.891 44 L HN 0.464 nan 8.230 nan 0.000 0.431 45 T N -4.085 110.470 114.554 0.003 0.000 2.821 45 T HA -0.232 4.118 4.350 -0.000 0.000 0.267 45 T C 1.631 176.334 174.700 0.006 0.000 1.046 45 T CA 1.155 63.262 62.100 0.012 0.000 1.139 45 T CB -0.392 68.490 68.868 0.023 0.000 0.871 45 T HN 0.356 nan 8.240 nan 0.000 0.454 46 E N 0.375 120.573 120.200 -0.002 0.000 2.130 46 E HA -0.122 4.228 4.350 -0.000 0.000 0.196 46 E C 1.996 178.595 176.600 -0.002 0.000 0.998 46 E CA 1.162 57.560 56.400 -0.002 0.000 0.806 46 E CB -0.215 29.478 29.700 -0.012 0.000 0.738 46 E HN 0.413 nan 8.360 nan 0.000 0.459 47 L N 0.891 122.099 121.223 -0.026 0.000 2.068 47 L HA -0.129 4.211 4.340 -0.000 0.000 0.204 47 L C 1.875 178.768 176.870 0.038 0.000 1.076 47 L CA 1.527 56.340 54.840 -0.044 0.000 0.753 47 L CB -0.012 41.957 42.059 -0.151 0.000 0.910 47 L HN 0.004 nan 8.230 nan 0.000 0.439 48 E N -0.684 119.533 120.200 0.029 0.000 2.265 48 E HA -0.228 4.122 4.350 -0.000 0.000 0.196 48 E C 1.906 178.540 176.600 0.055 0.000 0.996 48 E CA 1.131 57.564 56.400 0.053 0.000 0.832 48 E CB -0.010 29.710 29.700 0.034 0.000 0.756 48 E HN 0.586 nan 8.360 nan 0.000 0.491 49 E N 0.506 120.733 120.200 0.045 0.000 2.086 49 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 49 E C 2.128 178.758 176.600 0.051 0.000 0.975 49 E CA 0.288 56.712 56.400 0.039 0.000 0.813 49 E CB 0.073 29.789 29.700 0.027 0.000 0.768 49 E HN 0.206 nan 8.360 nan 0.000 0.457 50 L N 0.992 122.259 121.223 0.072 0.000 2.012 50 L HA -0.228 4.112 4.340 -0.000 0.000 0.210 50 L C 2.506 179.435 176.870 0.099 0.000 1.073 50 L CA 1.453 56.351 54.840 0.095 0.000 0.748 50 L CB -0.746 41.404 42.059 0.152 0.000 0.891 50 L HN 0.261 nan 8.230 nan 0.000 0.431 51 T N -0.987 113.650 114.554 0.138 0.000 2.607 51 T HA -0.236 4.114 4.350 -0.000 0.000 0.267 51 T C 1.774 176.497 174.700 0.038 0.000 1.049 51 T CA 2.296 64.454 62.100 0.096 0.000 1.162 51 T CB -0.687 68.265 68.868 0.140 0.000 0.863 51 T HN 0.560 nan 8.240 nan 0.000 0.424 52 T N 0.576 115.154 114.554 0.039 0.000 2.977 52 T HA -0.069 4.280 4.350 -0.000 0.000 0.271 52 T C 1.873 176.581 174.700 0.013 0.000 1.105 52 T CA 1.017 63.129 62.100 0.020 0.000 1.116 52 T CB -0.167 68.713 68.868 0.020 0.000 0.878 52 T HN 0.361 nan 8.240 nan 0.000 0.509 53 R N 0.837 121.348 120.500 0.019 0.000 2.057 53 R HA 0.165 4.504 4.340 -0.000 0.000 0.224 53 R C 2.467 178.768 176.300 0.001 0.000 1.136 53 R CA 0.841 56.948 56.100 0.012 0.000 0.968 53 R CB -0.357 29.955 30.300 0.020 0.000 0.863 53 R HN 0.396 nan 8.270 nan 0.000 0.433 54 I N 1.743 122.313 120.570 -0.000 0.000 2.151 54 I HA -0.357 3.813 4.170 -0.000 0.000 0.243 54 I C 1.637 177.736 176.117 -0.030 0.000 1.080 54 I CA 1.980 63.267 61.300 -0.022 0.000 1.339 54 I CB -0.586 37.385 38.000 -0.048 0.000 1.039 54 I HN 0.394 nan 8.210 nan 0.000 0.409 55 N N 0.247 118.931 118.700 -0.028 0.000 2.364 55 N HA -0.212 4.528 4.740 -0.000 0.000 0.183 55 N C 1.397 176.894 175.510 -0.020 0.000 1.022 55 N CA 0.902 53.935 53.050 -0.028 0.000 0.883 55 N CB -0.078 38.396 38.487 -0.021 0.000 0.965 55 N HN 0.365 nan 8.380 nan 0.000 0.438 56 D N 1.202 121.593 120.400 -0.014 0.000 2.085 56 D HA -0.029 4.611 4.640 -0.000 0.000 0.199 56 D C 1.939 178.230 176.300 -0.016 0.000 0.981 56 D CA 0.799 54.792 54.000 -0.012 0.000 0.834 56 D CB -0.135 40.660 40.800 -0.007 0.000 0.992 56 D HN 0.076 nan 8.370 nan 0.000 0.457 57 L N -0.110 121.102 121.223 -0.018 0.000 2.043 57 L HA -0.203 4.137 4.340 -0.000 0.000 0.212 57 L C 2.651 179.505 176.870 -0.027 0.000 1.075 57 L CA 0.742 55.568 54.840 -0.023 0.000 0.752 57 L CB -0.501 41.543 42.059 -0.025 0.000 0.891 57 L HN 0.018 nan 8.230 nan 0.000 0.432 58 V N -0.402 119.494 119.914 -0.029 0.000 2.261 58 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 58 V C 2.673 178.752 176.094 -0.026 0.000 1.047 58 V CA 1.735 64.016 62.300 -0.031 0.000 1.015 58 V CB -0.604 31.197 31.823 -0.037 0.000 0.642 58 V HN 0.417 nan 8.190 nan 0.000 0.446 59 R N -0.204 120.283 120.500 -0.022 0.000 2.105 59 R HA -0.137 4.203 4.340 -0.000 0.000 0.239 59 R C 2.438 178.728 176.300 -0.015 0.000 1.135 59 R CA 1.299 57.388 56.100 -0.017 0.000 0.967 59 R CB -0.419 29.872 30.300 -0.014 0.000 0.861 59 R HN 0.529 nan 8.270 nan 0.000 0.442 60 R N 0.360 120.850 120.500 -0.016 0.000 2.055 60 R HA 0.032 4.372 4.340 -0.000 0.000 0.226 60 R C 2.481 178.771 176.300 -0.017 0.000 1.135 60 R CA 0.872 56.963 56.100 -0.014 0.000 0.959 60 R CB -0.488 29.803 30.300 -0.014 0.000 0.854 60 R HN 0.185 nan 8.270 nan 0.000 0.431 61 I N 1.834 122.391 120.570 -0.023 0.000 2.118 61 I HA -0.357 3.812 4.170 -0.000 0.000 0.241 61 I C 1.931 178.034 176.117 -0.024 0.000 1.070 61 I CA 1.369 62.652 61.300 -0.028 0.000 1.327 61 I CB -0.498 37.481 38.000 -0.036 0.000 1.034 61 I HN 0.170 nan 8.210 nan 0.000 0.405 62 N N 0.793 119.479 118.700 -0.023 0.000 2.021 62 N HA -0.230 4.510 4.740 -0.000 0.000 0.198 62 N C 1.894 177.395 175.510 -0.015 0.000 1.041 62 N CA 1.548 54.586 53.050 -0.020 0.000 0.862 62 N CB -0.446 38.029 38.487 -0.019 0.000 1.048 62 N HN 0.264 nan 8.380 nan 0.000 0.427 63 R N -0.277 120.216 120.500 -0.012 0.000 2.080 63 R HA -0.140 4.199 4.340 -0.000 0.000 0.236 63 R C 2.332 178.629 176.300 -0.004 0.000 1.137 63 R CA 1.981 58.077 56.100 -0.007 0.000 0.943 63 R CB -0.845 29.452 30.300 -0.005 0.000 0.846 63 R HN 0.469 nan 8.270 nan 0.000 0.431 64 T N 0.014 114.565 114.554 -0.005 0.000 2.788 64 T HA -0.124 4.226 4.350 -0.000 0.000 0.268 64 T C 1.598 176.298 174.700 -0.000 0.000 1.044 64 T CA 1.572 63.672 62.100 -0.001 0.000 1.139 64 T CB -0.222 68.646 68.868 -0.000 0.000 0.867 64 T HN 0.158 nan 8.240 nan 0.000 0.454 65 N N 1.781 120.476 118.700 -0.008 0.000 2.149 65 N HA -0.064 4.676 4.740 -0.000 0.000 0.188 65 N C 1.930 177.439 175.510 -0.002 0.000 1.019 65 N CA 1.728 54.773 53.050 -0.008 0.000 0.857 65 N CB -0.533 37.942 38.487 -0.021 0.000 0.997 65 N HN 0.729 nan 8.380 nan 0.000 0.426 66 S N -1.075 114.623 115.700 -0.003 0.000 2.634 66 S HA 0.208 4.678 4.470 -0.000 0.000 0.221 66 S C 1.116 175.720 174.600 0.006 0.000 0.952 66 S CA -0.192 58.007 58.200 -0.001 0.000 0.930 66 S CB 0.270 63.467 63.200 -0.005 0.000 0.780 66 S HN -0.006 nan 8.310 nan 0.000 0.498 67 V N 0.071 119.992 119.914 0.010 0.000 3.359 67 V HA 0.211 4.330 4.120 -0.000 0.000 0.270 67 V C 0.427 176.533 176.094 0.020 0.000 1.583 67 V CA 0.348 62.656 62.300 0.013 0.000 1.019 67 V CB 0.548 32.377 31.823 0.010 0.000 0.831 67 V HN 0.447 nan 8.190 nan 0.000 0.426 68 T N 2.046 116.615 114.554 0.025 0.000 2.817 68 T HA 0.216 4.566 4.350 -0.000 0.000 0.293 68 T C -0.093 174.640 174.700 0.056 0.000 0.964 68 T CA 0.141 62.262 62.100 0.034 0.000 1.085 68 T CB 1.307 70.196 68.868 0.035 0.000 0.921 68 T HN 0.283 nan 8.240 nan 0.000 0.502 69 E N 2.524 122.754 120.200 0.049 0.000 2.259 69 E HA 0.130 4.480 4.350 -0.000 0.000 0.281 69 E C -0.116 176.539 176.600 0.092 0.000 1.037 69 E CA -0.272 56.168 56.400 0.066 0.000 0.854 69 E CB 0.466 30.186 29.700 0.033 0.000 1.051 69 E HN 0.668 nan 8.360 nan 0.000 0.409 70 F N 3.916 123.860 119.950 -0.012 0.000 2.317 70 F HA 0.052 4.579 4.527 -0.000 0.000 0.293 70 F C 0.661 176.454 175.800 -0.011 0.000 1.085 70 F CA 0.861 58.853 58.000 -0.013 0.000 1.390 70 F CB 0.456 39.448 39.000 -0.014 0.000 1.077 70 F HN 0.454 nan 8.300 nan 0.000 0.517 71 S N -0.813 114.931 115.700 0.073 0.000 2.683 71 S HA 0.241 4.711 4.470 -0.000 0.000 0.269 71 S C -0.981 173.646 174.600 0.046 0.000 1.165 71 S CA -0.953 57.236 58.200 -0.018 0.000 0.840 71 S CB 0.594 63.789 63.200 -0.008 0.000 1.169 71 S HN -0.016 nan 8.310 nan 0.000 0.490 72 E N 1.343 121.555 120.200 0.020 0.000 2.918 72 E HA 0.414 4.764 4.350 -0.000 0.000 0.232 72 E C 0.935 177.562 176.600 0.044 0.000 1.073 72 E CA 2.337 58.752 56.400 0.025 0.000 0.949 72 E CB -0.971 28.738 29.700 0.016 0.000 0.937 72 E HN 1.608 nan 8.360 nan 0.000 0.536 76 L N 0.942 122.202 121.223 0.061 0.000 2.275 76 L HA 0.172 4.512 4.340 -0.000 0.000 0.215 76 L C 2.834 179.660 176.870 -0.072 0.000 1.119 76 L CA 1.791 56.638 54.840 0.011 0.000 0.790 76 L CB -0.786 41.303 42.059 0.051 0.000 0.919 76 L HN 0.966 nan 8.230 nan 0.000 0.443 77 A N -0.642 122.152 122.820 -0.042 0.000 1.968 77 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 77 A C 1.829 179.370 177.584 -0.071 0.000 1.169 77 A CA 1.548 53.555 52.037 -0.050 0.000 0.638 77 A CB -0.323 18.659 19.000 -0.029 0.000 0.812 77 A HN 0.386 nan 8.150 nan 0.000 0.446 78 D N 0.159 120.517 120.400 -0.071 0.000 2.144 78 D HA -0.018 4.622 4.640 -0.000 0.000 0.200 78 D C 2.199 178.412 176.300 -0.145 0.000 0.978 78 D CA 1.436 55.390 54.000 -0.078 0.000 0.833 78 D CB -0.272 40.502 40.800 -0.043 0.000 0.961 78 D HN 0.420 nan 8.370 nan 0.000 0.470 79 A N 0.753 123.414 122.820 -0.266 0.000 1.929 79 A HA -0.042 4.277 4.320 -0.000 0.000 0.216 79 A C 2.389 179.777 177.584 -0.326 0.000 1.176 79 A CA 0.498 52.246 52.037 -0.481 0.000 0.628 79 A CB -0.644 17.651 19.000 -1.176 0.000 0.816 79 A HN 0.155 nan 8.150 nan 0.000 0.444 80 L N 0.518 121.603 121.223 -0.231 0.000 2.042 80 L HA -0.230 4.109 4.340 -0.000 0.000 0.210 80 L C 3.048 179.865 176.870 -0.089 0.000 1.076 80 L CA 1.894 56.651 54.840 -0.138 0.000 0.749 80 L CB -0.487 41.516 42.059 -0.093 0.000 0.893 80 L HN 0.645 nan 8.230 nan 0.000 0.432 81 S N -1.281 114.371 115.700 -0.081 0.000 2.414 81 S HA -0.086 4.384 4.470 -0.000 0.000 0.227 81 S C 1.900 176.477 174.600 -0.039 0.000 1.022 81 S CA 0.729 58.900 58.200 -0.048 0.000 0.958 81 S CB -0.574 62.602 63.200 -0.041 0.000 0.797 81 S HN 0.151 nan 8.310 nan 0.000 0.493 82 V N 2.732 122.608 119.914 -0.062 0.000 2.332 82 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 82 V C 2.937 179.026 176.094 -0.007 0.000 1.055 82 V CA 2.303 64.577 62.300 -0.042 0.000 1.038 82 V CB -0.927 30.854 31.823 -0.070 0.000 0.651 82 V HN 0.556 nan 8.190 nan 0.000 0.450 83 R N 0.008 120.492 120.500 -0.027 0.000 2.091 83 R HA -0.200 4.139 4.340 -0.000 0.000 0.238 83 R C 2.010 178.402 176.300 0.154 0.000 1.136 83 R CA 2.107 58.241 56.100 0.055 0.000 0.959 83 R CB -0.364 29.920 30.300 -0.027 0.000 0.856 83 R HN 0.534 nan 8.270 nan 0.000 0.437 84 D N 0.432 120.875 120.400 0.072 0.000 2.097 84 D HA -0.139 4.501 4.640 -0.000 0.000 0.195 84 D C 1.792 178.110 176.300 0.030 0.000 0.989 84 D CA 1.618 55.651 54.000 0.055 0.000 0.827 84 D CB -0.415 40.394 40.800 0.016 0.000 0.966 84 D HN 0.386 nan 8.370 nan 0.000 0.456 85 A N 0.539 123.371 122.820 0.020 0.000 1.940 85 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 85 A C 2.154 179.750 177.584 0.020 0.000 1.176 85 A CA 1.084 53.126 52.037 0.008 0.000 0.631 85 A CB -0.667 18.337 19.000 0.005 0.000 0.814 85 A HN 0.150 nan 8.150 nan 0.000 0.446 86 L N -1.232 120.030 121.223 0.066 0.000 2.093 86 L HA -0.096 4.243 4.340 -0.000 0.000 0.208 86 L C 2.338 179.222 176.870 0.023 0.000 1.085 86 L CA 1.354 56.250 54.840 0.094 0.000 0.755 86 L CB -0.778 41.394 42.059 0.188 0.000 0.904 86 L HN 0.437 nan 8.230 nan 0.000 0.435 87 L N -0.487 120.711 121.223 -0.042 0.000 2.005 87 L HA -0.197 4.143 4.340 -0.000 0.000 0.207 87 L C 2.537 179.318 176.870 -0.148 0.000 1.072 87 L CA 1.768 56.456 54.840 -0.254 0.000 0.744 87 L CB -0.654 41.219 42.059 -0.311 0.000 0.895 87 L HN 0.168 nan 8.230 nan 0.000 0.433 88 K N -0.503 119.843 120.400 -0.091 0.000 2.059 88 K HA -0.308 4.012 4.320 -0.000 0.000 0.212 88 K C 2.315 178.853 176.600 -0.104 0.000 1.050 88 K CA 2.235 58.471 56.287 -0.085 0.000 0.927 88 K CB -0.179 32.284 32.500 -0.062 0.000 0.714 88 K HN 0.282 nan 8.250 nan 0.000 0.447 89 K N 0.664 121.013 120.400 -0.084 0.000 2.026 89 K HA -0.213 4.106 4.320 -0.000 0.000 0.208 89 K C 2.266 178.821 176.600 -0.075 0.000 1.048 89 K CA 1.587 57.812 56.287 -0.102 0.000 0.929 89 K CB -0.144 32.357 32.500 0.001 0.000 0.713 89 K HN 0.059 nan 8.250 nan 0.000 0.439 90 R N 0.106 120.596 120.500 -0.016 0.000 2.083 90 R HA -0.127 4.213 4.340 -0.000 0.000 0.237 90 R C 1.960 178.247 176.300 -0.021 0.000 1.137 90 R CA 2.173 58.285 56.100 0.021 0.000 0.951 90 R CB -0.540 29.733 30.300 -0.045 0.000 0.851 90 R HN 0.177 nan 8.270 nan 0.000 0.434 91 T N 1.991 116.496 114.554 -0.082 0.000 2.665 91 T HA -0.191 4.158 4.350 -0.000 0.000 0.268 91 T C 1.720 176.372 174.700 -0.080 0.000 1.035 91 T CA 1.507 63.560 62.100 -0.078 0.000 1.151 91 T CB -0.344 68.469 68.868 -0.092 0.000 0.862 91 T HN 0.238 nan 8.240 nan 0.000 0.438 92 L N 0.356 121.492 121.223 -0.146 0.000 1.963 92 L HA -0.186 4.153 4.340 -0.000 0.000 0.220 92 L C 2.150 178.911 176.870 -0.182 0.000 1.076 92 L CA 1.982 56.687 54.840 -0.225 0.000 0.772 92 L CB -1.013 40.799 42.059 -0.412 0.000 0.892 92 L HN 0.283 nan 8.230 nan 0.000 0.435 93 Y N -0.298 119.991 120.300 -0.018 0.000 2.224 93 Y HA -0.166 4.384 4.550 -0.000 0.000 0.289 93 Y C 2.849 178.741 175.900 -0.014 0.000 1.146 93 Y CA 1.390 59.483 58.100 -0.013 0.000 1.182 93 Y CB -1.176 37.278 38.460 -0.009 0.000 0.983 93 Y HN 0.240 nan 8.280 nan 0.000 0.524 94 S N -0.045 115.725 115.700 0.117 0.000 2.359 94 S HA -0.197 4.273 4.470 -0.000 0.000 0.224 94 S C 1.591 176.211 174.600 0.033 0.000 1.035 94 S CA 1.617 59.852 58.200 0.059 0.000 1.018 94 S CB -0.380 62.835 63.200 0.025 0.000 0.876 94 S HN 0.466 nan 8.310 nan 0.000 0.448 95 D N 1.051 121.457 120.400 0.011 0.000 2.097 95 D HA -0.056 4.584 4.640 -0.000 0.000 0.195 95 D C 1.898 178.204 176.300 0.010 0.000 0.989 95 D CA 0.544 54.543 54.000 -0.002 0.000 0.827 95 D CB -0.533 40.253 40.800 -0.023 0.000 0.966 95 D HN 0.186 nan 8.370 nan 0.000 0.456 96 L N 0.979 122.216 121.223 0.023 0.000 2.012 96 L HA -0.116 4.223 4.340 -0.000 0.000 0.210 96 L C 2.084 178.982 176.870 0.048 0.000 1.073 96 L CA 1.855 56.719 54.840 0.039 0.000 0.748 96 L CB -1.007 41.096 42.059 0.074 0.000 0.891 96 L HN -0.008 nan 8.230 nan 0.000 0.431 97 A N 0.111 122.967 122.820 0.061 0.000 1.845 97 A HA -0.234 4.086 4.320 -0.000 0.000 0.215 97 A C 1.839 179.440 177.584 0.028 0.000 1.195 97 A CA 1.793 53.858 52.037 0.047 0.000 0.616 97 A CB -1.141 17.888 19.000 0.048 0.000 0.832 97 A HN 0.677 nan 8.150 nan 0.000 0.443 98 D N -0.855 119.558 120.400 0.022 0.000 2.363 98 D HA -0.100 4.540 4.640 -0.000 0.000 0.220 98 D C 1.597 177.902 176.300 0.008 0.000 0.994 98 D CA 1.140 55.148 54.000 0.013 0.000 0.890 98 D CB -0.369 40.437 40.800 0.009 0.000 0.906 98 D HN 0.540 nan 8.370 nan 0.000 0.530 99 Q N 0.113 119.919 119.800 0.010 0.000 2.331 99 Q HA 0.123 4.462 4.340 -0.000 0.000 0.203 99 Q C 1.662 177.668 176.000 0.009 0.000 0.944 99 Q CA 0.734 56.539 55.803 0.004 0.000 0.892 99 Q CB -0.190 28.549 28.738 0.002 0.000 0.983 99 Q HN 0.370 nan 8.270 nan 0.000 0.482 100 L N -0.235 120.999 121.223 0.018 0.000 2.446 100 L HA 0.076 4.416 4.340 -0.000 0.000 0.219 100 L C 1.835 178.717 176.870 0.019 0.000 1.116 100 L CA 1.380 56.233 54.840 0.023 0.000 0.844 100 L CB 0.005 42.080 42.059 0.028 0.000 0.970 100 L HN 0.375 nan 8.230 nan 0.000 0.457 101 T N -4.914 109.648 114.554 0.015 0.000 2.985 101 T HA 0.074 4.424 4.350 -0.000 0.000 0.254 101 T C 0.953 175.659 174.700 0.008 0.000 1.021 101 T CA 0.176 62.283 62.100 0.013 0.000 0.957 101 T CB -0.122 68.753 68.868 0.012 0.000 1.047 101 T HN 0.190 nan 8.240 nan 0.000 0.511 102 S N 3.237 118.940 115.700 0.005 0.000 2.563 102 S HA 0.191 4.660 4.470 -0.000 0.000 0.294 102 S C 0.272 174.872 174.600 -0.001 0.000 1.279 102 S CA -0.754 57.445 58.200 -0.001 0.000 1.069 102 S CB 0.262 63.457 63.200 -0.009 0.000 0.828 102 S HN 0.755 nan 8.310 nan 0.000 0.497 103 R N 2.878 123.378 120.500 -0.000 0.000 2.599 103 R HA 0.439 4.779 4.340 -0.000 0.000 0.295 103 R C -1.536 174.764 176.300 -0.000 0.000 0.963 103 R CA -0.517 55.585 56.100 0.004 0.000 0.883 103 R CB 1.253 31.559 30.300 0.009 0.000 1.171 103 R HN 0.766 nan 8.270 nan 0.000 0.450 104 Q N 3.043 122.843 119.800 0.000 0.000 2.274 104 Q HA 0.278 4.618 4.340 -0.000 0.000 0.268 104 Q C -1.254 174.756 176.000 0.017 0.000 1.015 104 Q CA -0.661 55.141 55.803 -0.001 0.000 0.775 104 Q CB 2.859 31.583 28.738 -0.024 0.000 1.256 104 Q HN 0.775 nan 8.270 nan 0.000 0.442 105 D N 1.784 122.198 120.400 0.024 0.000 2.198 105 D HA 0.454 5.094 4.640 -0.000 0.000 0.247 105 D C 0.328 176.660 176.300 0.053 0.000 1.010 105 D CA -0.647 53.376 54.000 0.037 0.000 0.880 105 D CB 1.861 42.678 40.800 0.030 0.000 1.209 105 D HN 0.387 nan 8.370 nan 0.000 0.451 106 R N 0.161 120.701 120.500 0.066 0.000 2.730 106 R HA 0.346 4.686 4.340 -0.000 0.000 0.228 106 R C -0.081 176.297 176.300 0.130 0.000 1.312 106 R CA -0.797 55.363 56.100 0.100 0.000 1.093 106 R CB 0.165 30.525 30.300 0.101 0.000 1.583 106 R HN 0.559 nan 8.270 nan 0.000 0.535 107 Y N 0.293 120.602 120.300 0.016 0.000 2.439 107 Y HA 0.297 4.847 4.550 -0.000 0.000 0.281 107 Y C 0.308 176.215 175.900 0.011 0.000 1.145 107 Y CA 0.166 58.273 58.100 0.012 0.000 1.252 107 Y CB 0.458 38.925 38.460 0.010 0.000 1.271 107 Y HN 0.543 nan 8.280 nan 0.000 0.516 108 S N 1.970 117.743 115.700 0.122 0.000 2.565 108 S HA 0.165 4.634 4.470 -0.000 0.000 0.274 108 S C 0.742 175.345 174.600 0.005 0.000 1.309 108 S CA -0.492 57.712 58.200 0.008 0.000 1.043 108 S CB 1.410 64.679 63.200 0.115 0.000 0.939 108 S HN 0.416 nan 8.310 nan 0.000 0.504 109 R N 2.064 122.544 120.500 -0.032 0.000 2.341 109 R HA -0.082 4.258 4.340 -0.000 0.000 0.213 109 R C 1.459 177.764 176.300 0.007 0.000 1.082 109 R CA 1.421 57.514 56.100 -0.012 0.000 1.017 109 R CB -0.289 29.996 30.300 -0.026 0.000 0.860 109 R HN 0.647 nan 8.270 nan 0.000 0.473 110 S N -1.422 114.291 115.700 0.020 0.000 2.597 110 S HA 0.150 4.620 4.470 -0.000 0.000 0.224 110 S C -0.169 174.453 174.600 0.037 0.000 0.955 110 S CA -0.566 57.649 58.200 0.025 0.000 0.933 110 S CB 0.219 63.436 63.200 0.028 0.000 0.788 110 S HN 0.266 nan 8.310 nan 0.000 0.488 111 E N 2.406 122.635 120.200 0.049 0.000 2.109 111 E HA 0.278 4.628 4.350 -0.000 0.000 0.278 111 E C -0.209 176.424 176.600 0.055 0.000 0.954 111 E CA -0.881 55.556 56.400 0.062 0.000 0.779 111 E CB 0.819 30.574 29.700 0.092 0.000 1.093 111 E HN 0.314 nan 8.360 nan 0.000 0.401 112 I N 3.205 123.799 120.570 0.040 0.000 3.492 112 I HA -0.192 3.977 4.170 -0.000 0.000 0.310 112 I C 0.553 176.712 176.117 0.069 0.000 1.254 112 I CA 1.049 62.353 61.300 0.007 0.000 1.378 112 I CB -1.258 36.719 38.000 -0.038 0.000 1.457 112 I HN 0.433 nan 8.210 nan 0.000 0.524 113 K N 7.047 127.470 120.400 0.038 0.000 2.339 113 K HA 0.262 4.581 4.320 -0.000 0.000 0.286 113 K C -0.642 176.001 176.600 0.071 0.000 1.050 113 K CA -0.285 56.066 56.287 0.107 0.000 0.956 113 K CB 0.596 33.129 32.500 0.056 0.000 0.990 113 K HN 0.348 nan 8.250 nan 0.000 0.475 114 Y N 2.447 122.753 120.300 0.010 0.000 2.354 114 Y HA 0.452 5.002 4.550 -0.000 0.000 0.322 114 Y C 0.319 176.224 175.900 0.008 0.000 1.253 114 Y CA -1.134 56.971 58.100 0.008 0.000 1.272 114 Y CB 1.430 39.894 38.460 0.008 0.000 1.255 114 Y HN 0.238 nan 8.280 nan 0.000 0.500 115 V N -1.438 118.568 119.914 0.155 0.000 3.147 115 V HA 0.879 4.999 4.120 -0.000 0.000 0.306 115 V C -0.366 175.772 176.094 0.073 0.000 1.209 115 V CA -1.680 60.672 62.300 0.085 0.000 1.023 115 V CB 1.028 32.879 31.823 0.047 0.000 1.059 115 V HN 0.961 nan 8.190 nan 0.000 0.435 116 A N 1.224 124.075 122.820 0.051 0.000 2.520 116 A HA 0.602 4.922 4.320 -0.000 0.000 0.235 116 A C 0.443 178.051 177.584 0.040 0.000 1.065 116 A CA 0.751 52.815 52.037 0.045 0.000 0.764 116 A CB 0.084 19.103 19.000 0.033 0.000 1.002 116 A HN 1.182 nan 8.150 nan 0.000 0.502 120 A N 3.620 126.447 122.820 0.012 0.000 1.997 120 A HA -0.242 4.078 4.320 -0.000 0.000 0.221 120 A C 2.076 179.661 177.584 0.002 0.000 1.172 120 A CA 2.103 54.147 52.037 0.012 0.000 0.645 120 A CB -0.377 18.632 19.000 0.015 0.000 0.813 120 A HN 0.596 nan 8.150 nan 0.000 0.454 121 R N -0.523 119.976 120.500 -0.002 0.000 2.103 121 R HA -0.193 4.146 4.340 -0.000 0.000 0.242 121 R C 2.045 178.332 176.300 -0.021 0.000 1.142 121 R CA 1.849 57.944 56.100 -0.009 0.000 0.960 121 R CB -0.219 30.076 30.300 -0.007 0.000 0.858 121 R HN 0.562 nan 8.270 nan 0.000 0.439 122 E N 0.385 120.571 120.200 -0.024 0.000 2.047 122 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 122 E C 2.079 178.633 176.600 -0.076 0.000 0.987 122 E CA 1.005 57.378 56.400 -0.045 0.000 0.799 122 E CB -0.141 29.538 29.700 -0.035 0.000 0.752 122 E HN 0.340 nan 8.360 nan 0.000 0.449 123 I N 0.989 121.530 120.570 -0.049 0.000 2.163 123 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 123 I C 2.480 178.553 176.117 -0.073 0.000 1.085 123 I CA 1.191 62.457 61.300 -0.057 0.000 1.347 123 I CB -1.053 36.970 38.000 0.038 0.000 1.044 123 I HN 0.096 nan 8.210 nan 0.000 0.408 124 R N 0.724 121.205 120.500 -0.031 0.000 2.091 124 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 124 R C 2.314 178.585 176.300 -0.048 0.000 1.136 124 R CA 1.392 57.480 56.100 -0.020 0.000 0.959 124 R CB -0.043 30.253 30.300 -0.006 0.000 0.856 124 R HN 0.374 nan 8.270 nan 0.000 0.437 125 K N 0.483 120.843 120.400 -0.067 0.000 2.001 125 K HA -0.193 4.127 4.320 -0.000 0.000 0.214 125 K C 2.038 178.561 176.600 -0.127 0.000 1.050 125 K CA 1.804 58.044 56.287 -0.077 0.000 0.934 125 K CB -0.110 32.346 32.500 -0.074 0.000 0.718 125 K HN 0.111 nan 8.250 nan 0.000 0.443 126 K N 0.173 120.428 120.400 -0.241 0.000 2.173 126 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 126 K C 2.144 178.546 176.600 -0.329 0.000 1.046 126 K CA 1.416 57.436 56.287 -0.445 0.000 0.929 126 K CB -0.160 31.763 32.500 -0.962 0.000 0.720 126 K HN 0.199 nan 8.250 nan 0.000 0.453 127 A N 1.763 124.491 122.820 -0.153 0.000 1.840 127 A HA -0.163 4.157 4.320 -0.000 0.000 0.214 127 A C 1.692 179.296 177.584 0.033 0.000 1.198 127 A CA 1.582 53.652 52.037 0.055 0.000 0.608 127 A CB -0.468 18.588 19.000 0.093 0.000 0.839 127 A HN 0.125 nan 8.150 nan 0.000 0.443 128 D N -0.172 120.230 120.400 0.002 0.000 2.172 128 D HA -0.183 4.457 4.640 -0.000 0.000 0.196 128 D C 1.839 178.148 176.300 0.016 0.000 0.999 128 D CA 1.322 55.328 54.000 0.010 0.000 0.856 128 D CB -0.338 40.461 40.800 -0.002 0.000 0.934 128 D HN 0.426 nan 8.370 nan 0.000 0.453 129 L N 0.342 121.563 121.223 -0.004 0.000 1.988 129 L HA -0.126 4.213 4.340 -0.000 0.000 0.207 129 L C 2.195 179.092 176.870 0.045 0.000 1.071 129 L CA 1.624 56.469 54.840 0.008 0.000 0.744 129 L CB -0.329 41.716 42.059 -0.024 0.000 0.893 129 L HN -0.007 nan 8.230 nan 0.000 0.433 130 A N -0.464 122.393 122.820 0.063 0.000 2.139 130 A HA -0.184 4.136 4.320 -0.000 0.000 0.221 130 A C 2.266 179.921 177.584 0.117 0.000 1.159 130 A CA 1.709 53.812 52.037 0.110 0.000 0.662 130 A CB -0.801 18.302 19.000 0.172 0.000 0.796 130 A HN 0.628 nan 8.150 nan 0.000 0.463 131 A N -0.462 122.416 122.820 0.097 0.000 1.903 131 A HA 0.034 4.353 4.320 -0.000 0.000 0.213 131 A C 2.033 179.704 177.584 0.145 0.000 1.185 131 A CA 1.715 53.821 52.037 0.114 0.000 0.628 131 A CB -0.331 18.713 19.000 0.074 0.000 0.830 131 A HN 0.425 nan 8.150 nan 0.000 0.446 132 K N 0.331 120.788 120.400 0.096 0.000 2.063 132 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 132 K C 1.912 178.564 176.600 0.086 0.000 1.048 132 K CA 1.926 58.260 56.287 0.078 0.000 0.928 132 K CB -0.170 32.360 32.500 0.050 0.000 0.713 132 K HN 0.629 nan 8.250 nan 0.000 0.442 133 E N -1.047 119.211 120.200 0.097 0.000 2.047 133 E HA -0.228 4.122 4.350 -0.000 0.000 0.191 133 E C 1.866 178.533 176.600 0.111 0.000 0.987 133 E CA 1.280 57.735 56.400 0.092 0.000 0.799 133 E CB -0.293 29.461 29.700 0.089 0.000 0.752 133 E HN 0.351 nan 8.360 nan 0.000 0.449 134 Y N 1.961 122.279 120.300 0.030 0.000 2.053 134 Y HA -0.316 4.234 4.550 -0.000 0.000 0.277 134 Y C 2.464 178.381 175.900 0.029 0.000 1.159 134 Y CA 1.976 60.091 58.100 0.024 0.000 1.125 134 Y CB -0.171 38.303 38.460 0.023 0.000 0.969 134 Y HN -0.155 nan 8.280 nan 0.000 0.492 135 R N 0.587 121.101 120.500 0.025 0.000 2.091 135 R HA -0.195 4.144 4.340 -0.000 0.000 0.238 135 R C 2.318 178.567 176.300 -0.084 0.000 1.136 135 R CA 1.848 57.906 56.100 -0.071 0.000 0.959 135 R CB -0.958 29.377 30.300 0.058 0.000 0.856 135 R HN 0.539 nan 8.270 nan 0.000 0.437 136 Q N 0.168 119.954 119.800 -0.024 0.000 1.967 136 Q HA -0.102 4.238 4.340 -0.000 0.000 0.202 136 Q C 2.028 178.025 176.000 -0.004 0.000 0.985 136 Q CA 1.823 57.626 55.803 -0.001 0.000 0.839 136 Q CB -0.672 28.082 28.738 0.027 0.000 0.906 136 Q HN 0.388 nan 8.270 nan 0.000 0.423 137 L N 0.503 121.719 121.223 -0.010 0.000 2.021 137 L HA -0.300 4.040 4.340 -0.000 0.000 0.215 137 L C 2.061 178.889 176.870 -0.070 0.000 1.074 137 L CA 2.401 57.240 54.840 -0.002 0.000 0.760 137 L CB -0.728 41.293 42.059 -0.064 0.000 0.889 137 L HN 0.481 nan 8.230 nan 0.000 0.433 138 D N -0.822 119.436 120.400 -0.237 0.000 2.092 138 D HA -0.181 4.459 4.640 -0.000 0.000 0.193 138 D C 2.076 178.321 176.300 -0.091 0.000 0.994 138 D CA 1.774 55.617 54.000 -0.262 0.000 0.828 138 D CB -0.053 40.448 40.800 -0.499 0.000 0.963 138 D HN 0.157 nan 8.370 nan 0.000 0.450 139 V N 0.829 120.705 119.914 -0.064 0.000 2.287 139 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 139 V C 2.071 178.190 176.094 0.042 0.000 1.053 139 V CA 2.203 64.502 62.300 -0.002 0.000 1.027 139 V CB -0.713 31.107 31.823 -0.005 0.000 0.646 139 V HN 0.217 nan 8.190 nan 0.000 0.447 140 D N -0.036 120.404 120.400 0.067 0.000 2.133 140 D HA -0.153 4.487 4.640 -0.000 0.000 0.195 140 D C 2.037 178.453 176.300 0.194 0.000 0.997 140 D CA 1.435 55.503 54.000 0.114 0.000 0.840 140 D CB -0.249 40.655 40.800 0.172 0.000 0.947 140 D HN 0.425 nan 8.370 nan 0.000 0.452 141 I N 0.603 121.304 120.570 0.219 0.000 2.202 141 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 141 I C 2.355 178.536 176.117 0.106 0.000 1.091 141 I CA 0.817 62.229 61.300 0.187 0.000 1.368 141 I CB -0.228 37.796 38.000 0.040 0.000 1.058 141 I HN -0.045 nan 8.210 nan 0.000 0.410 142 Q N 0.503 120.354 119.800 0.085 0.000 2.135 142 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 142 Q C 2.183 178.304 176.000 0.202 0.000 0.981 142 Q CA 1.461 57.341 55.803 0.129 0.000 0.856 142 Q CB -0.494 28.325 28.738 0.134 0.000 0.902 142 Q HN 0.483 nan 8.270 nan 0.000 0.425 143 R N 0.116 120.701 120.500 0.140 0.000 2.075 143 R HA -0.128 4.212 4.340 -0.000 0.000 0.230 143 R C 2.419 178.784 176.300 0.108 0.000 1.140 143 R CA 1.149 57.322 56.100 0.123 0.000 0.928 143 R CB -0.466 29.864 30.300 0.050 0.000 0.834 143 R HN 0.177 nan 8.270 nan 0.000 0.429 144 L N 1.717 122.980 121.223 0.067 0.000 2.051 144 L HA -0.260 4.080 4.340 -0.000 0.000 0.214 144 L C 1.891 178.764 176.870 0.005 0.000 1.076 144 L CA 1.729 56.588 54.840 0.031 0.000 0.758 144 L CB -0.536 41.569 42.059 0.077 0.000 0.890 144 L HN 0.273 nan 8.230 nan 0.000 0.433 145 N N -1.377 117.326 118.700 0.004 0.000 2.192 145 N HA -0.238 4.502 4.740 -0.000 0.000 0.188 145 N C 1.325 176.704 175.510 -0.218 0.000 1.013 145 N CA 1.531 54.514 53.050 -0.113 0.000 0.863 145 N CB -0.382 38.010 38.487 -0.160 0.000 0.990 145 N HN 0.490 nan 8.380 nan 0.000 0.430 146 W N 0.898 122.136 121.300 -0.104 0.000 3.290 146 W HA 0.131 4.791 4.660 -0.000 0.000 0.287 146 W C 0.830 177.078 176.519 -0.451 0.000 1.288 146 W CA -0.272 56.968 57.345 -0.176 0.000 1.725 146 W CB 0.369 29.776 29.460 -0.090 0.000 1.103 146 W HN 0.138 nan 8.180 nan 0.000 0.670 147 Q N 0.040 119.716 119.800 -0.208 0.000 2.217 147 Q HA 0.313 4.653 4.340 -0.000 0.000 0.340 147 Q C -0.509 175.310 176.000 -0.302 0.000 0.893 147 Q CA 0.009 55.588 55.803 -0.374 0.000 1.142 147 Q CB 0.508 29.148 28.738 -0.162 0.000 1.288 147 Q HN -0.206 nan 8.270 nan 0.000 0.426 148 T N 0.838 115.207 114.554 -0.308 0.000 2.921 148 T HA 0.271 4.621 4.350 -0.000 0.000 0.297 148 T C -1.057 173.702 174.700 0.098 0.000 1.013 148 T CA -0.536 61.519 62.100 -0.075 0.000 0.990 148 T CB 1.969 70.811 68.868 -0.044 0.000 1.023 148 T HN 0.250 nan 8.240 nan 0.000 0.447 149 E N 1.792 122.095 120.200 0.172 0.000 2.289 149 E HA 0.282 4.632 4.350 -0.000 0.000 0.278 149 E C -0.271 176.387 176.600 0.097 0.000 1.032 149 E CA -0.772 55.757 56.400 0.215 0.000 0.854 149 E CB 0.987 30.785 29.700 0.164 0.000 1.046 149 E HN 0.353 nan 8.360 nan 0.000 0.409 150 L N 4.035 125.301 121.223 0.072 0.000 2.534 150 L HA -0.061 4.279 4.340 -0.000 0.000 0.271 150 L C 0.321 177.202 176.870 0.018 0.000 1.178 150 L CA 0.784 55.639 54.840 0.025 0.000 0.907 150 L CB 0.110 42.171 42.059 0.004 0.000 1.164 150 L HN 0.513 nan 8.230 nan 0.000 0.482 151 Q N 0.000 119.808 119.800 0.013 0.000 2.315 151 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 151 Q CA 0.000 55.808 55.803 0.009 0.000 1.022 151 Q CB 0.000 28.742 28.738 0.007 0.000 1.108 151 Q HN 0.000 nan 8.270 nan 0.000 0.481