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 3k1q_1_S DATA FIRST_RESID 1 DATA SEQUENCE MPLHMIPQVA HAMVRAAAAG RLTLYTRTRT ETTNFDHAEY VTCGRYTICA DATA SEQUENCE FCLTTLAPHA NVKTIQDSHA CSRQPNEAIR SLVEVSDKAQ TALVGSRTVD DATA SEQUENCE YHELDVKAGF VAPTADETIA PSKDIVELPF RTCDLDDSSA TACVRNHCQA DATA SEQUENCE GHDGVIHLPI LSGDFKLPNE HPTKPLDDTH PHDKVLTRCP KTGLLLVHDT DATA SEQUENCE HAHATAVVAT AATRAILMHD LLTSANADDG HQARSACYGP AFNNLTFACH DATA SEQUENCE STCASDMAHF DCGQIVGLDL HVEPSD 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 0.000 176.285 176.300 -0.025 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.107 0.000 0.988 1 M CB 0.000 32.368 32.600 -0.387 0.000 1.302 2 P HA 0.297 nan 4.420 nan 0.000 0.293 2 P C -0.650 176.390 177.300 -0.434 0.000 1.300 2 P CA -0.604 62.402 63.100 -0.157 0.000 0.792 2 P CB 1.211 32.816 31.700 -0.158 0.000 0.925 3 L N 5.480 126.560 121.223 -0.237 0.000 2.540 3 L HA 0.055 4.395 4.340 -0.000 0.000 0.276 3 L C -0.079 176.540 176.870 -0.419 0.000 1.212 3 L CA 0.785 55.435 54.840 -0.317 0.000 0.893 3 L CB -0.775 41.207 42.059 -0.129 0.000 1.138 3 L HN 0.468 nan 8.230 nan 0.000 0.491 4 H N 4.335 123.272 119.070 -0.223 0.000 2.928 4 H HA 0.540 5.096 4.556 -0.000 0.000 0.371 4 H C -0.259 174.963 175.328 -0.177 0.000 1.186 4 H CA -1.162 54.802 56.048 -0.140 0.000 1.134 4 H CB 1.202 30.919 29.762 -0.075 0.000 1.824 4 H HN 0.577 nan 8.280 nan 0.000 0.554 5 M N 1.907 121.527 119.600 0.033 0.000 2.516 5 M HA -0.244 4.236 4.480 -0.000 0.000 0.183 5 M C -0.135 176.130 176.300 -0.059 0.000 0.928 5 M CA -0.003 55.284 55.300 -0.022 0.000 0.573 5 M CB -1.249 31.335 32.600 -0.027 0.000 1.126 5 M HN 0.555 nan 8.290 nan 0.000 0.859 6 I N 1.264 121.807 120.570 -0.045 0.000 2.099 6 I HA -0.184 3.986 4.170 -0.000 0.000 0.239 6 I C -0.331 175.711 176.117 -0.125 0.000 1.066 6 I CA 2.093 63.347 61.300 -0.076 0.000 1.324 6 I CB -1.384 36.597 38.000 -0.031 0.000 1.037 6 I HN 0.339 nan 8.210 nan 0.000 0.401 7 P HA -0.186 nan 4.420 nan 0.000 0.218 7 P C 1.432 178.508 177.300 -0.373 0.000 1.146 7 P CA 1.417 64.373 63.100 -0.240 0.000 0.813 7 P CB -0.037 31.562 31.700 -0.168 0.000 0.778 8 Q N -0.939 118.767 119.800 -0.156 0.000 2.033 8 Q HA -0.043 4.297 4.340 -0.000 0.000 0.196 8 Q C 2.181 178.175 176.000 -0.011 0.000 0.970 8 Q CA 1.069 56.865 55.803 -0.012 0.000 0.828 8 Q CB -1.466 27.303 28.738 0.051 0.000 0.895 8 Q HN 0.048 nan 8.270 nan 0.000 0.440 9 V N 1.237 121.101 119.914 -0.084 0.000 2.568 9 V HA -0.264 3.856 4.120 -0.000 0.000 0.253 9 V C 2.143 178.163 176.094 -0.124 0.000 1.072 9 V CA 1.622 63.859 62.300 -0.106 0.000 1.084 9 V CB -1.248 30.458 31.823 -0.195 0.000 0.676 9 V HN 0.405 nan 8.190 nan 0.000 0.469 10 A N -0.840 121.860 122.820 -0.200 0.000 1.902 10 A HA -0.260 4.060 4.320 -0.000 0.000 0.217 10 A C 2.120 179.575 177.584 -0.214 0.000 1.181 10 A CA 1.881 53.726 52.037 -0.320 0.000 0.623 10 A CB -0.773 17.957 19.000 -0.449 0.000 0.818 10 A HN 0.594 nan 8.150 nan 0.000 0.443 11 H N -0.048 118.934 119.070 -0.148 0.000 2.289 11 H HA -0.171 4.385 4.556 -0.000 0.000 0.294 11 H C 2.557 177.818 175.328 -0.112 0.000 1.095 11 H CA 1.656 57.621 56.048 -0.138 0.000 1.256 11 H CB -0.812 28.892 29.762 -0.097 0.000 1.359 11 H HN 0.493 nan 8.280 nan 0.000 0.487 12 A N 0.890 123.754 122.820 0.072 0.000 1.877 12 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 12 A C 2.668 180.263 177.584 0.018 0.000 1.186 12 A CA 1.695 53.753 52.037 0.035 0.000 0.620 12 A CB -0.759 18.262 19.000 0.035 0.000 0.822 12 A HN 0.435 nan 8.150 nan 0.000 0.443 13 M N -0.552 119.043 119.600 -0.008 0.000 2.110 13 M HA -0.187 4.293 4.480 -0.000 0.000 0.257 13 M C 2.073 178.380 176.300 0.012 0.000 1.071 13 M CA 2.461 57.759 55.300 -0.003 0.000 1.096 13 M CB -0.344 32.225 32.600 -0.051 0.000 1.300 13 M HN 0.236 nan 8.290 nan 0.000 0.411 14 V N 0.296 120.205 119.914 -0.008 0.000 2.594 14 V HA -0.257 3.863 4.120 -0.000 0.000 0.253 14 V C 2.393 178.481 176.094 -0.011 0.000 1.069 14 V CA 2.048 64.352 62.300 0.008 0.000 1.082 14 V CB -0.682 31.150 31.823 0.015 0.000 0.680 14 V HN 0.545 nan 8.190 nan 0.000 0.469 15 R N 0.763 121.253 120.500 -0.018 0.000 2.115 15 R HA -0.018 4.322 4.340 -0.000 0.000 0.230 15 R C 2.103 178.396 176.300 -0.012 0.000 1.111 15 R CA 1.851 57.937 56.100 -0.024 0.000 0.976 15 R CB -0.859 29.429 30.300 -0.019 0.000 0.870 15 R HN 0.490 nan 8.270 nan 0.000 0.445 16 A N 0.135 122.960 122.820 0.009 0.000 1.933 16 A HA -0.021 4.299 4.320 -0.000 0.000 0.218 16 A C 2.337 179.921 177.584 0.001 0.000 1.175 16 A CA 1.622 53.668 52.037 0.014 0.000 0.628 16 A CB -0.941 18.086 19.000 0.045 0.000 0.814 16 A HN 0.458 nan 8.150 nan 0.000 0.444 17 A N -0.051 122.773 122.820 0.007 0.000 1.877 17 A HA 0.154 4.474 4.320 -0.000 0.000 0.216 17 A C 2.486 180.056 177.584 -0.024 0.000 1.186 17 A CA 2.066 54.104 52.037 0.001 0.000 0.620 17 A CB -1.002 18.009 19.000 0.020 0.000 0.822 17 A HN 1.075 nan 8.150 nan 0.000 0.443 18 A N -0.736 122.065 122.820 -0.032 0.000 2.015 18 A HA 0.335 4.655 4.320 -0.000 0.000 0.219 18 A C 1.868 179.414 177.584 -0.062 0.000 1.163 18 A CA 1.555 53.561 52.037 -0.052 0.000 0.646 18 A CB -0.529 18.438 19.000 -0.056 0.000 0.806 18 A HN 1.159 nan 8.150 nan 0.000 0.448 19 A N -1.577 121.204 122.820 -0.064 0.000 2.842 19 A HA 0.489 4.809 4.320 -0.000 0.000 0.298 19 A C 1.664 179.187 177.584 -0.103 0.000 1.293 19 A CA 0.840 52.824 52.037 -0.087 0.000 0.959 19 A CB -1.183 17.755 19.000 -0.104 0.000 1.119 19 A HN 1.712 nan 8.150 nan 0.000 0.564 20 G N 0.525 109.284 108.800 -0.069 0.000 3.246 20 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.227 20 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.227 20 G C 0.737 175.609 174.900 -0.047 0.000 1.291 20 G CA 0.454 45.520 45.100 -0.056 0.000 0.900 20 G HN 0.531 nan 8.290 nan 0.000 0.538 21 R N 0.803 121.260 120.500 -0.071 0.000 2.488 21 R HA 0.335 4.675 4.340 -0.000 0.000 0.306 21 R C -0.378 175.934 176.300 0.021 0.000 1.271 21 R CA 0.080 56.164 56.100 -0.027 0.000 1.022 21 R CB -0.199 30.063 30.300 -0.063 0.000 1.054 21 R HN 0.508 nan 8.270 nan 0.000 0.500 22 L N 2.198 123.440 121.223 0.031 0.000 2.372 22 L HA 0.253 4.593 4.340 -0.000 0.000 0.274 22 L C 0.112 177.022 176.870 0.067 0.000 0.988 22 L CA -0.267 54.605 54.840 0.054 0.000 0.833 22 L CB 1.953 44.038 42.059 0.043 0.000 1.236 22 L HN 0.460 nan 8.230 nan 0.000 0.410 23 T N 2.668 117.282 114.554 0.100 0.000 3.416 23 T HA 0.121 4.471 4.350 -0.000 0.000 0.247 23 T C 0.380 175.149 174.700 0.116 0.000 0.973 23 T CA -0.188 61.985 62.100 0.121 0.000 1.166 23 T CB -0.543 68.427 68.868 0.171 0.000 1.040 23 T HN 0.423 nan 8.240 nan 0.000 0.746 24 L N 4.280 125.533 121.223 0.051 0.000 2.648 24 L HA 0.360 4.700 4.340 -0.000 0.000 0.238 24 L C -0.567 176.269 176.870 -0.056 0.000 1.316 24 L CA -0.810 54.043 54.840 0.022 0.000 1.241 24 L CB -0.996 41.061 42.059 -0.003 0.000 1.499 24 L HN 0.705 nan 8.230 nan 0.000 0.411 25 Y N 0.696 120.897 120.300 -0.165 0.000 2.434 25 Y HA 0.302 4.852 4.550 -0.000 0.000 0.341 25 Y C 0.802 176.421 175.900 -0.468 0.000 0.965 25 Y CA -0.385 57.439 58.100 -0.461 0.000 1.205 25 Y CB 0.886 38.785 38.460 -0.935 0.000 1.121 25 Y HN 0.305 nan 8.280 nan 0.000 0.507 26 T N 5.308 119.818 114.554 -0.073 0.000 2.874 26 T HA 0.150 4.500 4.350 -0.000 0.000 0.281 26 T C 1.315 176.176 174.700 0.268 0.000 0.994 26 T CA -0.827 61.358 62.100 0.141 0.000 1.015 26 T CB 0.584 69.487 68.868 0.058 0.000 1.028 26 T HN 0.872 nan 8.240 nan 0.000 0.523 27 R N 1.892 122.643 120.500 0.418 0.000 2.290 27 R HA -0.234 4.106 4.340 -0.000 0.000 0.232 27 R C 1.970 178.561 176.300 0.485 0.000 1.110 27 R CA 3.109 59.495 56.100 0.477 0.000 0.871 27 R CB -2.517 27.995 30.300 0.354 0.000 0.964 27 R HN 0.774 nan 8.270 nan 0.000 0.410 28 T N -2.721 112.041 114.554 0.348 0.000 3.044 28 T HA 0.134 4.484 4.350 -0.000 0.000 0.255 28 T C 1.241 176.129 174.700 0.313 0.000 1.073 28 T CA 0.086 62.383 62.100 0.328 0.000 1.125 28 T CB 0.137 69.120 68.868 0.191 0.000 0.908 28 T HN 0.322 nan 8.240 nan 0.000 0.480 29 R N 1.250 121.801 120.500 0.084 0.000 2.255 29 R HA 0.362 4.702 4.340 -0.000 0.000 0.326 29 R C 0.693 176.487 176.300 -0.843 0.000 0.986 29 R CA -0.096 55.865 56.100 -0.231 0.000 0.847 29 R CB 0.845 31.059 30.300 -0.144 0.000 1.111 29 R HN 0.160 nan 8.270 nan 0.000 0.452 30 T N 1.770 115.657 114.554 -1.112 0.000 2.803 30 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 30 T C 0.185 174.385 174.700 -0.834 0.000 1.052 30 T CA 1.364 62.518 62.100 -1.578 0.000 1.136 30 T CB -0.059 68.428 68.868 -0.636 0.000 0.864 30 T HN 0.468 nan 8.240 nan 0.000 0.467 31 E N 0.037 119.953 120.200 -0.474 0.000 2.266 31 E HA 0.362 4.712 4.350 -0.000 0.000 0.268 31 E C -0.837 175.631 176.600 -0.220 0.000 0.879 31 E CA -0.281 55.951 56.400 -0.279 0.000 0.762 31 E CB 1.475 31.066 29.700 -0.182 0.000 1.199 31 E HN -0.186 nan 8.360 nan 0.000 0.422 32 T N 2.907 117.371 114.554 -0.150 0.000 4.280 32 T HA 0.004 4.354 4.350 -0.000 0.000 0.245 32 T C 1.304 175.929 174.700 -0.125 0.000 1.100 32 T CA 0.735 62.777 62.100 -0.097 0.000 1.137 32 T CB -0.711 68.145 68.868 -0.019 0.000 1.296 32 T HN 0.640 nan 8.240 nan 0.000 0.998 33 T N 0.990 115.462 114.554 -0.137 0.000 2.639 33 T HA -0.109 4.241 4.350 -0.000 0.000 0.261 33 T C 0.981 175.578 174.700 -0.172 0.000 1.053 33 T CA 0.579 62.592 62.100 -0.145 0.000 1.158 33 T CB -0.543 68.254 68.868 -0.120 0.000 0.863 33 T HN 0.647 nan 8.240 nan 0.000 0.413 34 N N 0.194 118.815 118.700 -0.132 0.000 2.467 34 N HA 0.143 4.883 4.740 -0.000 0.000 0.262 34 N C -0.223 175.241 175.510 -0.076 0.000 1.234 34 N CA -0.775 52.206 53.050 -0.115 0.000 0.952 34 N CB 0.009 38.453 38.487 -0.071 0.000 1.158 34 N HN 0.013 nan 8.380 nan 0.000 0.463 35 F N 0.131 119.998 119.950 -0.138 0.000 2.712 35 F HA 0.063 4.590 4.527 0.000 0.000 0.297 35 F C 0.423 176.046 175.800 -0.295 0.000 1.278 35 F CA -0.693 57.201 58.000 -0.177 0.000 1.441 35 F CB -1.583 37.332 39.000 -0.142 0.000 1.063 35 F HN 0.631 nan 8.300 nan 0.000 0.511 36 D N 0.924 121.280 120.400 -0.073 0.000 2.558 36 D HA -0.004 4.636 4.640 -0.000 0.000 0.221 36 D C 0.077 176.192 176.300 -0.308 0.000 1.143 36 D CA -0.255 53.525 54.000 -0.367 0.000 1.010 36 D CB -0.770 39.913 40.800 -0.195 0.000 1.068 36 D HN 0.295 nan 8.370 nan 0.000 0.511 37 H N 0.972 119.887 119.070 -0.259 0.000 2.801 37 H HA -0.078 4.478 4.556 -0.000 0.000 0.226 37 H C 0.111 175.159 175.328 -0.466 0.000 0.679 37 H CA -0.027 55.789 56.048 -0.385 0.000 1.495 37 H CB -1.463 27.934 29.762 -0.608 0.000 1.319 37 H HN 0.330 nan 8.280 nan 0.000 0.428 38 A N 2.571 125.413 122.820 0.036 0.000 2.492 38 A HA 0.136 4.456 4.320 -0.000 0.000 0.236 38 A C 1.396 179.200 177.584 0.367 0.000 1.078 38 A CA 0.473 52.594 52.037 0.140 0.000 0.773 38 A CB 0.107 19.191 19.000 0.140 0.000 1.023 38 A HN 0.971 nan 8.150 nan 0.000 0.504 39 E N -0.904 119.564 120.200 0.447 0.000 2.367 39 E HA 0.115 4.465 4.350 -0.000 0.000 0.204 39 E C -0.661 176.220 176.600 0.469 0.000 0.840 39 E CA 0.183 56.893 56.400 0.516 0.000 1.051 39 E CB 0.336 30.403 29.700 0.611 0.000 1.051 39 E HN 0.786 nan 8.360 nan 0.000 0.509 40 Y N -0.710 119.700 120.300 0.183 0.000 2.681 40 Y HA 0.597 5.147 4.550 -0.000 0.000 0.347 40 Y C -1.244 174.747 175.900 0.153 0.000 1.029 40 Y CA -1.339 56.836 58.100 0.124 0.000 1.279 40 Y CB 0.739 39.225 38.460 0.045 0.000 1.096 40 Y HN -0.325 nan 8.280 nan 0.000 0.580 41 V N 3.017 123.102 119.914 0.285 0.000 2.304 41 V HA 0.125 4.245 4.120 -0.000 0.000 0.269 41 V C 0.673 176.874 176.094 0.178 0.000 1.036 41 V CA -0.459 61.966 62.300 0.208 0.000 0.840 41 V CB 0.957 32.880 31.823 0.166 0.000 1.036 41 V HN 0.862 nan 8.190 nan 0.000 0.466 42 T N 0.990 115.647 114.554 0.172 0.000 3.333 42 T HA -0.052 4.298 4.350 -0.000 0.000 0.240 42 T C 0.294 175.070 174.700 0.128 0.000 0.961 42 T CA -0.198 61.983 62.100 0.134 0.000 1.215 42 T CB -0.692 68.249 68.868 0.121 0.000 1.031 42 T HN 0.649 nan 8.240 nan 0.000 0.709 43 C N 4.925 124.313 119.300 0.147 0.000 2.298 43 C HA 0.632 5.092 4.460 -0.000 0.000 0.451 43 C C 1.637 176.721 174.990 0.157 0.000 1.028 43 C CA 0.141 59.243 59.018 0.141 0.000 1.324 43 C CB -2.497 25.323 27.740 0.134 0.000 1.534 43 C HN 1.298 nan 8.230 nan 0.000 0.528 44 G N 5.913 114.785 108.800 0.120 0.000 2.352 44 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.283 44 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.283 44 G C 0.863 175.829 174.900 0.110 0.000 0.946 44 G CA 0.734 45.899 45.100 0.109 0.000 1.317 44 G HN 0.977 nan 8.290 nan 0.000 0.478 45 R N -1.900 118.638 120.500 0.063 0.000 3.872 45 R HA -0.251 4.089 4.340 -0.000 0.000 0.377 45 R C 0.707 176.962 176.300 -0.074 0.000 0.628 45 R CA 2.085 58.181 56.100 -0.007 0.000 1.612 45 R CB -1.583 28.690 30.300 -0.046 0.000 2.008 45 R HN 0.694 nan 8.270 nan 0.000 0.414 46 Y N 3.137 123.448 120.300 0.019 0.000 2.683 46 Y HA -0.011 4.539 4.550 -0.000 0.000 0.355 46 Y C 0.712 176.626 175.900 0.023 0.000 1.199 46 Y CA 1.153 59.259 58.100 0.011 0.000 1.654 46 Y CB 0.265 38.730 38.460 0.008 0.000 1.361 46 Y HN 0.048 nan 8.280 nan 0.000 0.493 47 T N 2.647 117.212 114.554 0.018 0.000 3.058 47 T HA 0.128 4.478 4.350 -0.000 0.000 0.249 47 T C 0.389 175.160 174.700 0.119 0.000 0.949 47 T CA -0.409 61.733 62.100 0.071 0.000 1.204 47 T CB -1.022 67.844 68.868 -0.003 0.000 0.963 47 T HN 0.386 nan 8.240 nan 0.000 0.634 48 I N 2.367 123.032 120.570 0.158 0.000 2.752 48 I HA 0.038 4.208 4.170 -0.000 0.000 0.289 48 I C 0.929 177.143 176.117 0.162 0.000 1.197 48 I CA -0.109 61.279 61.300 0.147 0.000 1.432 48 I CB 0.247 38.327 38.000 0.133 0.000 1.359 48 I HN 0.685 nan 8.210 nan 0.000 0.571 49 C N 6.806 126.181 119.300 0.125 0.000 2.386 49 C HA 0.576 5.036 4.460 -0.000 0.000 0.318 49 C C 1.354 176.410 174.990 0.110 0.000 1.128 49 C CA -0.523 58.582 59.018 0.145 0.000 1.438 49 C CB -0.043 27.730 27.740 0.056 0.000 1.987 49 C HN 0.957 nan 8.230 nan 0.000 0.426 50 A N 3.808 126.734 122.820 0.177 0.000 1.972 50 A HA -0.014 4.306 4.320 -0.000 0.000 0.219 50 A C 1.622 179.272 177.584 0.111 0.000 1.169 50 A CA 1.425 53.535 52.037 0.121 0.000 0.635 50 A CB -0.628 18.443 19.000 0.119 0.000 0.810 50 A HN 0.885 nan 8.150 nan 0.000 0.446 51 F N 0.091 120.029 119.950 -0.020 0.000 2.101 51 F HA -0.384 4.143 4.527 -0.000 0.000 0.298 51 F C 2.312 177.860 175.800 -0.419 0.000 1.076 51 F CA 1.876 59.790 58.000 -0.143 0.000 1.248 51 F CB -0.587 38.261 39.000 -0.254 0.000 0.999 51 F HN 0.525 nan 8.300 nan 0.000 0.488 52 C N -2.991 116.028 119.300 -0.468 0.000 3.386 52 C HA 0.582 5.042 4.460 -0.000 0.000 0.279 52 C C 1.506 175.900 174.990 -0.994 0.000 1.508 52 C CA -0.890 57.343 59.018 -1.309 0.000 1.801 52 C CB -0.739 26.300 27.740 -1.168 0.000 2.798 52 C HN 0.577 nan 8.230 nan 0.000 0.605 53 L N 0.775 121.760 121.223 -0.395 0.000 5.465 53 L HA -0.317 4.023 4.340 -0.000 0.000 0.446 53 L C 1.670 178.547 176.870 0.012 0.000 0.961 53 L CA 1.921 56.730 54.840 -0.051 0.000 1.155 53 L CB -2.479 39.639 42.059 0.098 0.000 1.456 53 L HN 0.620 nan 8.230 nan 0.000 0.681 54 T N -1.028 113.436 114.554 -0.151 0.000 4.842 54 T HA 0.317 4.667 4.350 -0.000 0.000 0.411 54 T C 0.568 175.244 174.700 -0.040 0.000 1.089 54 T CA 0.535 62.588 62.100 -0.078 0.000 0.931 54 T CB 0.185 69.002 68.868 -0.084 0.000 1.582 54 T HN 0.506 nan 8.240 nan 0.000 0.470 55 T N -1.958 112.582 114.554 -0.025 0.000 2.903 55 T HA 0.625 4.975 4.350 -0.000 0.000 0.299 55 T C 0.644 175.330 174.700 -0.024 0.000 1.093 55 T CA -0.749 61.365 62.100 0.022 0.000 1.002 55 T CB 1.517 70.452 68.868 0.112 0.000 1.127 55 T HN 0.509 nan 8.240 nan 0.000 0.488 56 L N -0.846 120.364 121.223 -0.022 0.000 3.449 56 L HA -0.281 4.059 4.340 -0.000 0.000 0.077 56 L C 1.121 177.915 176.870 -0.127 0.000 4.433 56 L CA 1.936 56.737 54.840 -0.066 0.000 0.491 56 L CB -1.773 40.233 42.059 -0.089 0.000 3.547 56 L HN 1.138 nan 8.230 nan 0.000 0.760 57 A N 0.585 123.318 122.820 -0.146 0.000 2.324 57 A HA 0.700 5.020 4.320 -0.000 0.000 0.330 57 A C -2.326 175.102 177.584 -0.260 0.000 1.165 57 A CA -1.243 50.665 52.037 -0.216 0.000 0.813 57 A CB 0.757 19.676 19.000 -0.136 0.000 1.197 57 A HN 0.166 nan 8.150 nan 0.000 0.484 58 P HA 0.054 nan 4.420 nan 0.000 0.267 58 P C 0.183 177.433 177.300 -0.084 0.000 1.200 58 P CA 0.365 63.280 63.100 -0.308 0.000 0.772 58 P CB 0.228 31.660 31.700 -0.447 0.000 0.855 59 H N 0.797 119.819 119.070 -0.081 0.000 2.353 59 H HA 0.062 4.618 4.556 -0.000 0.000 0.300 59 H C 0.960 176.306 175.328 0.030 0.000 1.090 59 H CA 0.910 56.958 56.048 -0.000 0.000 1.327 59 H CB 0.237 30.056 29.762 0.095 0.000 1.383 59 H HN 0.546 nan 8.280 nan 0.000 0.508 60 A N -0.091 122.838 122.820 0.183 0.000 2.567 60 A HA 0.321 4.641 4.320 -0.000 0.000 0.289 60 A C -0.485 177.145 177.584 0.077 0.000 1.177 60 A CA -0.781 51.320 52.037 0.107 0.000 0.694 60 A CB 0.798 19.866 19.000 0.114 0.000 1.292 60 A HN 0.203 nan 8.150 nan 0.000 0.425 61 N N -0.555 118.180 118.700 0.059 0.000 2.413 61 N HA 0.220 4.960 4.740 -0.000 0.000 0.207 61 N C -0.542 175.020 175.510 0.087 0.000 1.206 61 N CA 0.259 53.347 53.050 0.064 0.000 0.832 61 N CB 0.245 38.757 38.487 0.041 0.000 1.037 61 N HN 0.310 nan 8.380 nan 0.000 0.467 62 V N 0.821 120.798 119.914 0.105 0.000 2.184 62 V HA 0.162 4.282 4.120 -0.000 0.000 0.262 62 V C 0.999 177.176 176.094 0.138 0.000 1.209 62 V CA -0.431 61.928 62.300 0.100 0.000 1.070 62 V CB 0.692 32.561 31.823 0.077 0.000 1.244 62 V HN 0.026 nan 8.190 nan 0.000 0.477 63 K N 1.943 122.435 120.400 0.154 0.000 2.286 63 K HA -0.176 4.144 4.320 -0.000 0.000 0.203 63 K C 2.250 178.933 176.600 0.137 0.000 1.045 63 K CA 1.809 58.226 56.287 0.216 0.000 0.935 63 K CB -0.496 32.142 32.500 0.229 0.000 0.737 63 K HN 0.884 nan 8.250 nan 0.000 0.460 64 T N -0.724 113.875 114.554 0.074 0.000 2.674 64 T HA -0.174 4.176 4.350 -0.000 0.000 0.265 64 T C 1.922 176.626 174.700 0.007 0.000 1.039 64 T CA 1.485 63.598 62.100 0.022 0.000 1.150 64 T CB -0.649 68.225 68.868 0.010 0.000 0.864 64 T HN 0.368 nan 8.240 nan 0.000 0.427 65 I N -0.083 120.506 120.570 0.032 0.000 2.394 65 I HA -0.014 4.156 4.170 -0.000 0.000 0.251 65 I C 2.632 178.797 176.117 0.080 0.000 1.136 65 I CA 1.155 62.449 61.300 -0.011 0.000 1.425 65 I CB -0.693 37.283 38.000 -0.040 0.000 1.079 65 I HN 0.061 nan 8.210 nan 0.000 0.425 66 Q N 1.571 121.533 119.800 0.269 0.000 2.084 66 Q HA -0.190 4.150 4.340 -0.000 0.000 0.202 66 Q C 1.952 178.193 176.000 0.402 0.000 0.978 66 Q CA 2.086 58.167 55.803 0.463 0.000 0.844 66 Q CB -0.383 28.634 28.738 0.465 0.000 0.898 66 Q HN 0.572 nan 8.270 nan 0.000 0.426 67 D N -0.844 119.649 120.400 0.155 0.000 2.144 67 D HA -0.088 4.552 4.640 -0.000 0.000 0.199 67 D C 1.804 177.917 176.300 -0.311 0.000 0.984 67 D CA 0.996 54.855 54.000 -0.236 0.000 0.834 67 D CB 0.003 40.596 40.800 -0.345 0.000 0.955 67 D HN 0.125 nan 8.370 nan 0.000 0.465 68 S N -0.049 115.546 115.700 -0.176 0.000 2.370 68 S HA -0.166 4.304 4.470 -0.000 0.000 0.226 68 S C 1.744 176.232 174.600 -0.187 0.000 1.033 68 S CA 0.775 58.848 58.200 -0.213 0.000 1.011 68 S CB -0.334 62.761 63.200 -0.174 0.000 0.852 68 S HN 0.402 nan 8.310 nan 0.000 0.457 69 H N 1.345 120.336 119.070 -0.132 0.000 2.321 69 H HA -0.156 4.400 4.556 -0.000 0.000 0.295 69 H C 2.455 177.656 175.328 -0.211 0.000 1.102 69 H CA 1.597 57.575 56.048 -0.117 0.000 1.266 69 H CB -0.699 29.042 29.762 -0.035 0.000 1.363 69 H HN 0.450 nan 8.280 nan 0.000 0.492 70 A N 0.970 123.689 122.820 -0.169 0.000 1.834 70 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 70 A C 2.919 179.947 177.584 -0.927 0.000 1.203 70 A CA 1.792 53.556 52.037 -0.454 0.000 0.621 70 A CB -1.337 17.308 19.000 -0.591 0.000 0.841 70 A HN 0.575 nan 8.150 nan 0.000 0.446 71 C N -0.204 118.168 119.300 -1.546 0.000 2.391 71 C HA -0.195 4.265 4.460 -0.000 0.000 0.276 71 C C 3.163 178.017 174.990 -0.226 0.000 1.191 71 C CA 1.416 59.864 59.018 -0.950 0.000 1.808 71 C CB -1.829 25.596 27.740 -0.527 0.000 2.095 71 C HN 0.642 nan 8.230 nan 0.000 0.478 72 S N 0.702 116.270 115.700 -0.219 0.000 2.374 72 S HA -0.221 4.249 4.470 -0.000 0.000 0.227 72 S C 1.581 176.116 174.600 -0.108 0.000 1.037 72 S CA 1.840 59.963 58.200 -0.128 0.000 1.024 72 S CB -0.418 62.706 63.200 -0.127 0.000 0.861 72 S HN 0.872 nan 8.310 nan 0.000 0.456 73 R N 1.347 121.767 120.500 -0.133 0.000 2.547 73 R HA 0.275 4.615 4.340 -0.000 0.000 0.258 73 R C 1.434 177.827 176.300 0.154 0.000 1.115 73 R CA 0.066 56.126 56.100 -0.067 0.000 1.152 73 R CB -0.199 29.994 30.300 -0.179 0.000 1.221 73 R HN 0.173 nan 8.270 nan 0.000 0.539 74 Q N 1.966 121.927 119.800 0.268 0.000 2.173 74 Q HA -0.103 4.237 4.340 -0.000 0.000 0.208 74 Q C -0.776 175.266 176.000 0.070 0.000 0.989 74 Q CA 2.009 57.961 55.803 0.249 0.000 0.872 74 Q CB -0.787 28.115 28.738 0.273 0.000 0.909 74 Q HN 0.321 nan 8.270 nan 0.000 0.420 75 P HA -0.142 nan 4.420 nan 0.000 0.216 75 P C 0.715 178.026 177.300 0.019 0.000 1.150 75 P CA 1.319 64.428 63.100 0.016 0.000 0.837 75 P CB -0.117 31.588 31.700 0.009 0.000 0.786 76 N N -0.435 118.292 118.700 0.044 0.000 2.135 76 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 76 N C 1.783 177.313 175.510 0.034 0.000 1.027 76 N CA 1.121 54.209 53.050 0.063 0.000 0.849 76 N CB -0.233 38.332 38.487 0.129 0.000 1.002 76 N HN 0.138 nan 8.380 nan 0.000 0.425 77 E N 0.438 120.655 120.200 0.029 0.000 2.023 77 E HA -0.172 4.178 4.350 -0.000 0.000 0.196 77 E C 1.871 178.429 176.600 -0.069 0.000 1.003 77 E CA 1.551 57.930 56.400 -0.036 0.000 0.809 77 E CB -0.201 29.430 29.700 -0.116 0.000 0.755 77 E HN 0.371 nan 8.360 nan 0.000 0.449 78 A N 1.457 124.233 122.820 -0.073 0.000 1.917 78 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 78 A C 2.305 179.865 177.584 -0.041 0.000 1.182 78 A CA 1.967 53.967 52.037 -0.063 0.000 0.633 78 A CB -1.119 17.848 19.000 -0.056 0.000 0.819 78 A HN 0.603 nan 8.150 nan 0.000 0.448 79 I N -3.127 117.423 120.570 -0.034 0.000 2.226 79 I HA -0.216 3.954 4.170 -0.000 0.000 0.245 79 I C 2.375 178.469 176.117 -0.038 0.000 1.100 79 I CA 2.005 63.280 61.300 -0.041 0.000 1.374 79 I CB -0.498 37.477 38.000 -0.042 0.000 1.057 79 I HN 0.221 nan 8.210 nan 0.000 0.413 80 R N 2.032 122.516 120.500 -0.026 0.000 2.080 80 R HA -0.137 4.203 4.340 -0.000 0.000 0.236 80 R C 2.224 178.508 176.300 -0.026 0.000 1.137 80 R CA 2.591 58.677 56.100 -0.023 0.000 0.943 80 R CB -1.023 29.271 30.300 -0.011 0.000 0.846 80 R HN 0.532 nan 8.270 nan 0.000 0.431 81 S N 1.581 117.261 115.700 -0.033 0.000 2.368 81 S HA -0.167 4.303 4.470 -0.000 0.000 0.225 81 S C 1.912 176.510 174.600 -0.004 0.000 1.030 81 S CA 1.249 59.432 58.200 -0.029 0.000 0.999 81 S CB -0.411 62.759 63.200 -0.049 0.000 0.844 81 S HN 0.306 nan 8.310 nan 0.000 0.459 82 L N 1.945 123.170 121.223 0.004 0.000 2.017 82 L HA -0.041 4.299 4.340 -0.000 0.000 0.208 82 L C 2.207 179.118 176.870 0.069 0.000 1.073 82 L CA 1.573 56.441 54.840 0.047 0.000 0.745 82 L CB -0.612 41.469 42.059 0.036 0.000 0.894 82 L HN 0.136 nan 8.230 nan 0.000 0.432 83 V N -0.258 119.661 119.914 0.008 0.000 2.358 83 V HA -0.207 3.913 4.120 -0.000 0.000 0.246 83 V C 2.590 178.698 176.094 0.022 0.000 1.047 83 V CA 1.621 63.921 62.300 0.000 0.000 1.035 83 V CB -0.701 31.091 31.823 -0.051 0.000 0.658 83 V HN 0.452 nan 8.190 nan 0.000 0.452 84 E N 0.361 120.565 120.200 0.006 0.000 2.021 84 E HA -0.219 4.131 4.350 -0.000 0.000 0.200 84 E C 2.324 178.941 176.600 0.029 0.000 1.015 84 E CA 1.839 58.241 56.400 0.004 0.000 0.824 84 E CB -0.719 28.977 29.700 -0.007 0.000 0.762 84 E HN 0.448 nan 8.360 nan 0.000 0.454 85 V N 1.708 121.648 119.914 0.042 0.000 2.223 85 V HA -0.364 3.756 4.120 -0.000 0.000 0.253 85 V C 2.485 178.638 176.094 0.098 0.000 1.061 85 V CA 2.548 64.886 62.300 0.065 0.000 1.035 85 V CB -1.027 30.845 31.823 0.081 0.000 0.653 85 V HN 0.220 nan 8.190 nan 0.000 0.454 86 S N -0.358 115.446 115.700 0.173 0.000 2.402 86 S HA -0.173 4.297 4.470 -0.000 0.000 0.233 86 S C 1.097 175.781 174.600 0.138 0.000 1.030 86 S CA 1.549 59.894 58.200 0.242 0.000 1.003 86 S CB -0.374 63.091 63.200 0.442 0.000 0.813 86 S HN 0.691 nan 8.310 nan 0.000 0.477 87 D N 0.380 120.835 120.400 0.092 0.000 2.894 87 D HA 0.337 4.977 4.640 -0.000 0.000 0.248 87 D C 0.691 177.006 176.300 0.026 0.000 1.291 87 D CA 0.126 54.156 54.000 0.050 0.000 0.840 87 D CB 0.464 41.285 40.800 0.036 0.000 1.044 87 D HN 0.368 nan 8.370 nan 0.000 0.484 88 K N -0.690 119.726 120.400 0.027 0.000 2.954 88 K HA 0.346 4.666 4.320 -0.000 0.000 0.181 88 K C -0.334 176.267 176.600 0.002 0.000 2.022 88 K CA -0.038 56.257 56.287 0.013 0.000 1.440 88 K CB 1.200 33.708 32.500 0.012 0.000 2.298 88 K HN 0.020 nan 8.250 nan 0.000 0.597 89 A N 1.617 124.441 122.820 0.006 0.000 2.560 89 A HA 0.545 4.865 4.320 -0.000 0.000 0.300 89 A C -1.893 175.680 177.584 -0.019 0.000 1.062 89 A CA -0.640 51.386 52.037 -0.020 0.000 0.767 89 A CB 1.422 20.407 19.000 -0.025 0.000 1.288 89 A HN 0.145 nan 8.150 nan 0.000 0.396 90 Q N -0.366 119.388 119.800 -0.077 0.000 2.782 90 Q HA 0.662 5.002 4.340 -0.000 0.000 0.308 90 Q C -0.275 175.538 176.000 -0.313 0.000 0.883 90 Q CA -0.236 55.476 55.803 -0.151 0.000 0.755 90 Q CB -0.204 28.499 28.738 -0.059 0.000 1.454 90 Q HN 1.693 nan 8.270 nan 0.000 0.452 91 T N -0.530 113.701 114.554 -0.538 0.000 2.419 91 T HA 0.249 4.599 4.350 -0.000 0.000 0.229 91 T C 0.615 174.946 174.700 -0.615 0.000 1.095 91 T CA 0.144 61.914 62.100 -0.550 0.000 1.402 91 T CB -1.083 67.371 68.868 -0.689 0.000 1.078 91 T HN 1.000 nan 8.240 nan 0.000 0.485 92 A N 4.200 126.677 122.820 -0.572 0.000 2.520 92 A HA 0.352 4.672 4.320 -0.000 0.000 0.235 92 A C 0.896 178.115 177.584 -0.608 0.000 1.065 92 A CA -0.675 51.060 52.037 -0.503 0.000 0.764 92 A CB -0.035 18.767 19.000 -0.330 0.000 1.002 92 A HN 1.184 nan 8.150 nan 0.000 0.502 93 L N 3.671 124.689 121.223 -0.341 0.000 2.583 93 L HA 0.176 4.516 4.340 -0.000 0.000 0.280 93 L C -0.196 176.562 176.870 -0.187 0.000 1.261 93 L CA 0.470 55.171 54.840 -0.231 0.000 1.164 93 L CB -0.656 41.304 42.059 -0.166 0.000 1.402 93 L HN 0.343 nan 8.230 nan 0.000 0.443 94 V N 6.031 125.837 119.914 -0.180 0.000 2.338 94 V HA 0.539 4.659 4.120 -0.000 0.000 0.255 94 V C 1.077 177.169 176.094 -0.004 0.000 1.082 94 V CA 0.186 62.449 62.300 -0.061 0.000 0.951 94 V CB -0.589 31.244 31.823 0.016 0.000 1.102 94 V HN 1.020 nan 8.190 nan 0.000 0.489 95 G N 4.299 113.078 108.800 -0.035 0.000 2.881 95 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.681 95 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.681 95 G C -0.240 174.634 174.900 -0.043 0.000 1.567 95 G CA 0.015 45.096 45.100 -0.032 0.000 1.013 95 G HN 1.136 nan 8.290 nan 0.000 0.580 96 S N 0.309 115.979 115.700 -0.050 0.000 2.571 96 S HA 0.599 5.069 4.470 -0.000 0.000 0.284 96 S C 1.455 176.028 174.600 -0.045 0.000 1.128 96 S CA 0.050 58.210 58.200 -0.066 0.000 0.970 96 S CB 1.384 64.527 63.200 -0.096 0.000 1.039 96 S HN 0.794 nan 8.310 nan 0.000 0.485 97 R N 1.619 122.096 120.500 -0.038 0.000 2.122 97 R HA -0.091 4.249 4.340 -0.000 0.000 0.236 97 R C 1.140 177.455 176.300 0.026 0.000 1.129 97 R CA 2.167 58.264 56.100 -0.006 0.000 0.925 97 R CB -1.028 29.275 30.300 0.004 0.000 0.850 97 R HN 0.770 nan 8.270 nan 0.000 0.431 98 T N 0.111 114.694 114.554 0.048 0.000 3.535 98 T HA 0.245 4.595 4.350 -0.000 0.000 0.238 98 T C 1.238 176.033 174.700 0.160 0.000 0.909 98 T CA 0.104 62.294 62.100 0.149 0.000 0.928 98 T CB -0.614 68.389 68.868 0.225 0.000 1.134 98 T HN 0.122 nan 8.240 nan 0.000 0.627 99 V N -0.639 119.309 119.914 0.057 0.000 0.671 99 V HA -0.361 3.759 4.120 -0.000 0.000 0.092 99 V C 0.499 176.598 176.094 0.008 0.000 1.074 99 V CA 2.151 64.460 62.300 0.015 0.000 3.161 99 V CB -1.530 30.284 31.823 -0.014 0.000 0.350 99 V HN 0.879 nan 8.190 nan 0.000 0.326 100 D N -1.865 118.552 120.400 0.028 0.000 2.491 100 D HA 0.337 4.977 4.640 -0.000 0.000 0.232 100 D C -0.663 175.706 176.300 0.116 0.000 1.334 100 D CA -0.363 53.666 54.000 0.049 0.000 0.909 100 D CB -0.134 40.694 40.800 0.046 0.000 1.513 100 D HN 0.424 nan 8.370 nan 0.000 0.514 101 Y N 1.535 121.847 120.300 0.019 0.000 2.470 101 Y HA 0.187 4.737 4.550 -0.000 0.000 0.284 101 Y C 0.636 176.629 175.900 0.156 0.000 1.188 101 Y CA -0.090 58.051 58.100 0.068 0.000 1.269 101 Y CB 0.000 38.489 38.460 0.048 0.000 1.094 101 Y HN 0.414 nan 8.280 nan 0.000 0.518 102 H N -1.934 117.216 119.070 0.133 0.000 2.894 102 H HA 0.775 5.331 4.556 -0.000 0.000 0.368 102 H C -1.441 173.905 175.328 0.030 0.000 1.181 102 H CA -2.254 53.836 56.048 0.070 0.000 1.146 102 H CB 1.841 31.630 29.762 0.046 0.000 1.839 102 H HN -0.103 nan 8.280 nan 0.000 0.557 103 E N 0.816 120.926 120.200 -0.150 0.000 2.335 103 E HA 0.406 4.756 4.350 -0.000 0.000 0.280 103 E C -1.981 174.487 176.600 -0.219 0.000 0.918 103 E CA -0.727 55.574 56.400 -0.165 0.000 0.765 103 E CB 1.850 31.521 29.700 -0.047 0.000 1.218 103 E HN 0.572 nan 8.360 nan 0.000 0.425 104 L N 4.117 125.210 121.223 -0.216 0.000 2.360 104 L HA 0.489 4.829 4.340 -0.000 0.000 0.265 104 L C -1.197 175.564 176.870 -0.182 0.000 1.066 104 L CA -0.162 54.559 54.840 -0.199 0.000 0.929 104 L CB 0.636 42.562 42.059 -0.222 0.000 1.306 104 L HN 0.392 nan 8.230 nan 0.000 0.434 105 D N 4.198 124.506 120.400 -0.153 0.000 2.518 105 D HA 0.098 4.738 4.640 -0.000 0.000 0.230 105 D C 0.946 177.106 176.300 -0.232 0.000 1.138 105 D CA 0.029 53.945 54.000 -0.140 0.000 0.964 105 D CB 1.249 42.011 40.800 -0.062 0.000 1.011 105 D HN 0.362 nan 8.370 nan 0.000 0.517 106 V N -0.359 119.306 119.914 -0.414 0.000 3.297 106 V HA 0.087 4.207 4.120 -0.000 0.000 0.357 106 V C 0.550 176.382 176.094 -0.438 0.000 1.238 106 V CA -0.022 61.779 62.300 -0.831 0.000 1.454 106 V CB -1.018 30.171 31.823 -1.058 0.000 1.159 106 V HN 0.120 nan 8.190 nan 0.000 0.435 107 K N 1.624 121.947 120.400 -0.128 0.000 2.457 107 K HA 0.689 5.009 4.320 -0.000 0.000 0.226 107 K C 1.061 177.724 176.600 0.104 0.000 1.114 107 K CA 0.343 56.625 56.287 -0.008 0.000 1.089 107 K CB 0.788 33.278 32.500 -0.017 0.000 1.739 107 K HN 0.639 nan 8.250 nan 0.000 0.473 108 A N 1.390 124.323 122.820 0.189 0.000 1.260 108 A HA -0.223 4.097 4.320 -0.000 0.000 0.276 108 A C 0.976 178.730 177.584 0.283 0.000 1.132 108 A CA 1.349 53.519 52.037 0.223 0.000 1.094 108 A CB -1.949 17.119 19.000 0.113 0.000 1.471 108 A HN 0.650 nan 8.150 nan 0.000 0.723 109 G N -1.220 107.712 108.800 0.220 0.000 2.327 109 G HA2 0.529 4.489 3.960 -0.000 0.000 0.302 109 G HA3 0.529 4.489 3.960 -0.000 0.000 0.302 109 G C -0.337 174.778 174.900 0.357 0.000 1.113 109 G CA -0.176 45.052 45.100 0.213 0.000 0.921 109 G HN 0.515 nan 8.290 nan 0.000 0.425 110 F N 3.063 123.043 119.950 0.051 0.000 2.494 110 F HA 0.121 4.648 4.527 -0.000 0.000 0.351 110 F C 0.824 176.654 175.800 0.050 0.000 1.205 110 F CA -1.196 56.829 58.000 0.042 0.000 1.125 110 F CB 0.570 39.591 39.000 0.035 0.000 1.268 110 F HN 0.119 nan 8.300 nan 0.000 0.593 111 V N 3.632 123.644 119.914 0.164 0.000 2.324 111 V HA 0.283 4.403 4.120 -0.000 0.000 0.244 111 V C 0.698 176.816 176.094 0.039 0.000 1.144 111 V CA -0.405 61.947 62.300 0.086 0.000 1.158 111 V CB -0.684 31.169 31.823 0.049 0.000 1.254 111 V HN 0.724 nan 8.190 nan 0.000 0.492 112 A N 7.917 130.768 122.820 0.051 0.000 2.644 112 A HA 0.706 5.026 4.320 -0.000 0.000 0.343 112 A C -2.600 174.970 177.584 -0.023 0.000 1.324 112 A CA -1.635 50.388 52.037 -0.023 0.000 0.846 112 A CB 0.544 19.522 19.000 -0.036 0.000 1.128 112 A HN 0.515 nan 8.150 nan 0.000 0.484 113 P HA 0.256 nan 4.420 nan 0.000 0.276 113 P C -0.286 177.034 177.300 0.033 0.000 1.235 113 P CA 0.349 63.461 63.100 0.019 0.000 0.772 113 P CB 1.193 32.916 31.700 0.038 0.000 0.871 114 T N 2.471 117.064 114.554 0.066 0.000 2.756 114 T HA 0.593 4.943 4.350 -0.000 0.000 0.290 114 T C -0.208 174.569 174.700 0.128 0.000 0.985 114 T CA -0.255 61.911 62.100 0.109 0.000 0.955 114 T CB 0.757 69.683 68.868 0.097 0.000 0.930 114 T HN 0.366 nan 8.240 nan 0.000 0.451 115 A N 3.476 126.396 122.820 0.166 0.000 2.335 115 A HA 0.670 4.990 4.320 -0.000 0.000 0.304 115 A C 0.488 178.145 177.584 0.122 0.000 1.118 115 A CA -0.599 51.552 52.037 0.191 0.000 0.757 115 A CB 0.501 19.650 19.000 0.248 0.000 1.188 115 A HN 0.916 nan 8.150 nan 0.000 0.460 116 D N 1.631 122.061 120.400 0.050 0.000 4.401 116 D HA -0.275 4.365 4.640 -0.000 0.000 0.275 116 D C 0.409 176.546 176.300 -0.272 0.000 0.559 116 D CA 2.724 56.666 54.000 -0.096 0.000 1.014 116 D CB -0.411 40.348 40.800 -0.067 0.000 0.502 116 D HN 0.720 nan 8.370 nan 0.000 0.351 117 E N -0.015 119.755 120.200 -0.717 0.000 2.969 117 E HA 0.268 4.618 4.350 -0.000 0.000 0.213 117 E C 0.736 176.968 176.600 -0.615 0.000 1.107 117 E CA 0.319 56.328 56.400 -0.652 0.000 1.007 117 E CB 0.580 29.867 29.700 -0.688 0.000 1.326 117 E HN 0.481 nan 8.360 nan 0.000 0.432 118 T N 0.272 114.668 114.554 -0.263 0.000 2.280 118 T HA -0.180 4.170 4.350 -0.000 0.000 0.172 118 T C 0.893 175.550 174.700 -0.071 0.000 1.809 118 T CA 1.371 63.424 62.100 -0.079 0.000 1.280 118 T CB -0.335 68.534 68.868 0.002 0.000 0.877 118 T HN 0.407 nan 8.240 nan 0.000 0.369 119 I N -3.779 116.672 120.570 -0.200 0.000 2.959 119 I HA 0.641 4.811 4.170 -0.000 0.000 0.309 119 I C -1.664 174.300 176.117 -0.255 0.000 1.604 119 I CA -1.268 59.897 61.300 -0.225 0.000 0.932 119 I CB 1.381 39.228 38.000 -0.256 0.000 1.334 119 I HN 0.704 nan 8.210 nan 0.000 0.590 120 A N 2.131 124.823 122.820 -0.212 0.000 2.709 120 A HA 0.708 5.028 4.320 -0.000 0.000 0.332 120 A C -1.899 175.575 177.584 -0.184 0.000 1.241 120 A CA -1.289 50.625 52.037 -0.204 0.000 0.782 120 A CB -0.047 18.850 19.000 -0.172 0.000 1.109 120 A HN 0.692 nan 8.150 nan 0.000 0.472 121 P HA -0.111 nan 4.420 nan 0.000 0.217 121 P C 0.900 178.110 177.300 -0.150 0.000 1.150 121 P CA 0.879 63.902 63.100 -0.128 0.000 0.832 121 P CB 0.151 31.814 31.700 -0.060 0.000 0.787 122 S N -0.383 115.171 115.700 -0.243 0.000 2.546 122 S HA 0.011 4.481 4.470 -0.000 0.000 0.290 122 S C 1.134 175.659 174.600 -0.125 0.000 1.290 122 S CA -0.068 57.989 58.200 -0.240 0.000 1.069 122 S CB 0.301 63.181 63.200 -0.534 0.000 0.846 122 S HN -0.046 nan 8.310 nan 0.000 0.495 123 K N 3.143 123.502 120.400 -0.069 0.000 2.350 123 K HA 0.152 4.472 4.320 -0.000 0.000 0.196 123 K C 1.082 177.678 176.600 -0.006 0.000 1.084 123 K CA 1.116 57.375 56.287 -0.048 0.000 0.967 123 K CB -0.037 32.423 32.500 -0.067 0.000 0.950 123 K HN 0.840 nan 8.250 nan 0.000 0.512 124 D N 0.015 120.425 120.400 0.017 0.000 4.484 124 D HA -0.393 4.247 4.640 -0.000 0.000 0.247 124 D C 1.328 177.634 176.300 0.011 0.000 1.020 124 D CA 3.189 57.208 54.000 0.031 0.000 2.101 124 D CB -1.025 39.818 40.800 0.072 0.000 1.165 124 D HN 0.407 nan 8.370 nan 0.000 0.427 125 I N -2.966 117.607 120.570 0.005 0.000 4.869 125 I HA -0.455 3.715 4.170 -0.000 0.000 0.040 125 I C 1.206 177.330 176.117 0.011 0.000 0.634 125 I CA 2.592 63.894 61.300 0.003 0.000 0.364 125 I CB -2.231 35.761 38.000 -0.013 0.000 0.410 125 I HN 0.154 nan 8.210 nan 0.000 0.151 126 V N 1.583 121.501 119.914 0.007 0.000 3.484 126 V HA 0.071 4.191 4.120 -0.000 0.000 0.304 126 V C 1.231 177.333 176.094 0.014 0.000 1.116 126 V CA 0.645 62.951 62.300 0.009 0.000 1.187 126 V CB 0.366 32.193 31.823 0.007 0.000 1.062 126 V HN 0.831 nan 8.190 nan 0.000 0.489 127 E N -1.257 118.951 120.200 0.015 0.000 2.553 127 E HA -0.234 4.116 4.350 -0.000 0.000 0.264 127 E C 0.624 177.229 176.600 0.009 0.000 1.068 127 E CA 0.595 57.008 56.400 0.022 0.000 0.774 127 E CB -1.071 28.649 29.700 0.034 0.000 1.349 127 E HN 0.675 nan 8.360 nan 0.000 0.404 128 L N 1.333 122.548 121.223 -0.012 0.000 2.081 128 L HA -0.070 4.270 4.340 -0.000 0.000 0.212 128 L C -1.271 175.523 176.870 -0.125 0.000 1.080 128 L CA 2.399 57.203 54.840 -0.060 0.000 0.754 128 L CB -0.828 41.197 42.059 -0.058 0.000 0.893 128 L HN 0.076 nan 8.230 nan 0.000 0.433 129 P HA -0.057 nan 4.420 nan 0.000 0.258 129 P C -0.245 177.163 177.300 0.181 0.000 1.563 129 P CA -0.059 63.038 63.100 -0.006 0.000 1.241 129 P CB -1.026 30.725 31.700 0.085 0.000 1.811 130 F N -0.334 119.632 119.950 0.026 0.000 3.082 130 F HA -0.275 4.252 4.527 -0.000 0.000 0.272 130 F C 1.030 176.846 175.800 0.026 0.000 0.936 130 F CA 1.067 59.082 58.000 0.026 0.000 0.920 130 F CB -1.227 37.789 39.000 0.027 0.000 0.901 130 F HN 0.370 nan 8.300 nan 0.000 0.695 131 R N -0.556 120.043 120.500 0.165 0.000 2.888 131 R HA 0.526 4.866 4.340 -0.000 0.000 0.264 131 R C 0.088 176.432 176.300 0.074 0.000 1.045 131 R CA -0.191 55.975 56.100 0.111 0.000 0.962 131 R CB 1.552 31.907 30.300 0.093 0.000 1.210 131 R HN 0.061 nan 8.270 nan 0.000 0.479 132 T N -1.576 113.016 114.554 0.063 0.000 2.779 132 T HA 0.057 4.407 4.350 -0.000 0.000 0.296 132 T C 1.624 176.348 174.700 0.041 0.000 0.938 132 T CA -0.588 61.542 62.100 0.051 0.000 1.119 132 T CB 0.088 68.985 68.868 0.049 0.000 0.891 132 T HN 0.566 nan 8.240 nan 0.000 0.526 133 C N 3.287 122.609 119.300 0.036 0.000 2.353 133 C HA -0.167 4.293 4.460 -0.000 0.000 0.272 133 C C 1.101 176.106 174.990 0.025 0.000 1.165 133 C CA 1.000 60.035 59.018 0.028 0.000 1.786 133 C CB -1.271 26.486 27.740 0.027 0.000 2.071 133 C HN 0.906 nan 8.230 nan 0.000 0.451 134 D N 0.140 120.557 120.400 0.027 0.000 2.467 134 D HA 0.553 5.193 4.640 -0.000 0.000 0.220 134 D C 0.613 176.927 176.300 0.024 0.000 1.103 134 D CA -0.091 53.922 54.000 0.021 0.000 0.886 134 D CB 0.246 41.057 40.800 0.019 0.000 1.025 134 D HN 0.275 nan 8.370 nan 0.000 0.514 135 L N 0.947 122.183 121.223 0.023 0.000 6.079 135 L HA -0.350 3.990 4.340 -0.000 0.000 0.053 135 L C 0.778 177.667 176.870 0.031 0.000 2.483 135 L CA 1.243 56.097 54.840 0.024 0.000 1.581 135 L CB -0.733 41.338 42.059 0.019 0.000 2.843 135 L HN 0.408 nan 8.230 nan 0.000 1.020 136 D N -0.393 120.025 120.400 0.029 0.000 2.643 136 D HA 0.156 4.796 4.640 -0.000 0.000 0.244 136 D C 0.524 176.844 176.300 0.033 0.000 1.257 136 D CA 0.669 54.688 54.000 0.033 0.000 0.831 136 D CB 0.022 40.840 40.800 0.031 0.000 1.043 136 D HN 0.576 nan 8.370 nan 0.000 0.488 137 D N -2.607 117.812 120.400 0.032 0.000 2.455 137 D HA 0.009 4.649 4.640 -0.000 0.000 0.228 137 D C 1.636 177.958 176.300 0.038 0.000 1.070 137 D CA 0.019 54.038 54.000 0.031 0.000 0.881 137 D CB -0.002 40.812 40.800 0.025 0.000 1.087 137 D HN -0.107 nan 8.370 nan 0.000 0.498 138 S N 0.641 116.366 115.700 0.042 0.000 2.429 138 S HA -0.365 4.105 4.470 -0.000 0.000 0.251 138 S C 2.084 176.720 174.600 0.059 0.000 1.104 138 S CA 2.319 60.550 58.200 0.053 0.000 1.130 138 S CB -0.968 62.262 63.200 0.051 0.000 1.000 138 S HN 0.612 nan 8.310 nan 0.000 0.449 139 S N 2.636 118.368 115.700 0.053 0.000 2.359 139 S HA -0.132 4.338 4.470 -0.000 0.000 0.222 139 S C 2.097 176.732 174.600 0.057 0.000 1.038 139 S CA 1.245 59.478 58.200 0.055 0.000 1.051 139 S CB -0.990 62.241 63.200 0.051 0.000 0.944 139 S HN 0.664 nan 8.310 nan 0.000 0.433 140 A N 2.209 125.059 122.820 0.049 0.000 1.897 140 A HA -0.002 4.318 4.320 -0.000 0.000 0.215 140 A C 2.600 180.211 177.584 0.044 0.000 1.181 140 A CA 2.195 54.259 52.037 0.044 0.000 0.620 140 A CB -1.660 17.361 19.000 0.035 0.000 0.821 140 A HN 0.791 nan 8.150 nan 0.000 0.443 141 T N -2.011 112.571 114.554 0.045 0.000 2.857 141 T HA 0.115 4.465 4.350 -0.000 0.000 0.266 141 T C 1.943 176.682 174.700 0.065 0.000 1.048 141 T CA 1.377 63.502 62.100 0.041 0.000 1.139 141 T CB -0.572 68.315 68.868 0.031 0.000 0.874 141 T HN 0.547 nan 8.240 nan 0.000 0.455 142 A N 0.865 123.744 122.820 0.097 0.000 2.024 142 A HA -0.062 4.258 4.320 -0.000 0.000 0.220 142 A C 2.707 180.364 177.584 0.122 0.000 1.164 142 A CA 1.435 53.554 52.037 0.136 0.000 0.643 142 A CB -1.662 17.411 19.000 0.123 0.000 0.806 142 A HN 0.734 nan 8.150 nan 0.000 0.451 143 C N -1.054 118.307 119.300 0.101 0.000 2.367 143 C HA -0.181 4.279 4.460 -0.000 0.000 0.276 143 C C 2.686 177.746 174.990 0.116 0.000 1.195 143 C CA 1.400 60.491 59.018 0.121 0.000 1.756 143 C CB -1.557 26.243 27.740 0.101 0.000 2.046 143 C HN 0.530 nan 8.230 nan 0.000 0.453 144 V N 0.762 120.693 119.914 0.029 0.000 2.287 144 V HA -0.210 3.910 4.120 -0.000 0.000 0.248 144 V C 2.030 178.131 176.094 0.012 0.000 1.053 144 V CA 1.880 64.158 62.300 -0.036 0.000 1.027 144 V CB -0.785 31.006 31.823 -0.052 0.000 0.646 144 V HN 0.516 nan 8.190 nan 0.000 0.447 145 R N 0.488 121.028 120.500 0.066 0.000 2.391 145 R HA 0.101 4.441 4.340 -0.000 0.000 0.225 145 R C 1.461 177.879 176.300 0.196 0.000 1.079 145 R CA 0.317 56.483 56.100 0.110 0.000 1.147 145 R CB -0.356 29.997 30.300 0.088 0.000 1.103 145 R HN 0.619 nan 8.270 nan 0.000 0.499 146 N N -0.607 118.190 118.700 0.162 0.000 2.575 146 N HA -0.093 4.647 4.740 -0.000 0.000 0.258 146 N C 1.449 177.068 175.510 0.181 0.000 1.019 146 N CA 0.262 53.413 53.050 0.169 0.000 0.909 146 N CB 0.209 38.787 38.487 0.153 0.000 1.728 146 N HN 0.258 nan 8.380 nan 0.000 0.604 147 H N 0.717 119.848 119.070 0.103 0.000 2.370 147 H HA 0.232 4.788 4.556 -0.000 0.000 0.304 147 H C 2.086 177.487 175.328 0.123 0.000 1.055 147 H CA 2.099 58.217 56.048 0.116 0.000 1.373 147 H CB -0.485 29.355 29.762 0.131 0.000 1.423 147 H HN 0.171 nan 8.280 nan 0.000 0.533 148 C N -0.107 118.994 119.300 -0.332 0.000 2.587 148 C HA 0.076 4.536 4.460 -0.000 0.000 0.282 148 C C 1.353 176.261 174.990 -0.137 0.000 1.277 148 C CA 0.835 59.650 59.018 -0.339 0.000 1.702 148 C CB -0.427 27.117 27.740 -0.327 0.000 2.113 148 C HN 0.732 nan 8.230 nan 0.000 0.490 149 Q N 0.081 119.822 119.800 -0.097 0.000 3.662 149 Q HA 0.392 4.732 4.340 -0.000 0.000 0.237 149 Q C -0.930 175.101 176.000 0.051 0.000 0.895 149 Q CA -0.184 55.551 55.803 -0.113 0.000 0.767 149 Q CB 0.833 29.418 28.738 -0.256 0.000 1.469 149 Q HN 0.492 nan 8.270 nan 0.000 0.424 150 A N 1.080 123.993 122.820 0.155 0.000 2.569 150 A HA 0.252 4.572 4.320 -0.000 0.000 0.288 150 A C 1.031 178.738 177.584 0.205 0.000 1.326 150 A CA 0.832 52.981 52.037 0.188 0.000 0.978 150 A CB -0.476 18.614 19.000 0.149 0.000 1.054 150 A HN 0.664 nan 8.150 nan 0.000 0.558 151 G N 1.140 109.992 108.800 0.087 0.000 3.474 151 G HA2 0.377 4.337 3.960 -0.000 0.000 0.269 151 G HA3 0.377 4.337 3.960 -0.000 0.000 0.269 151 G C 0.470 175.141 174.900 -0.382 0.000 1.339 151 G CA 0.146 45.178 45.100 -0.113 0.000 1.258 151 G HN 0.923 nan 8.290 nan 0.000 0.560 152 H N -0.726 118.325 119.070 -0.032 0.000 2.258 152 H HA 0.093 4.649 4.556 -0.000 0.000 0.185 152 H C 0.994 176.267 175.328 -0.092 0.000 0.986 152 H CA -0.153 55.855 56.048 -0.068 0.000 1.166 152 H CB 0.258 29.993 29.762 -0.044 0.000 1.161 152 H HN 0.356 nan 8.280 nan 0.000 0.420 153 D N 0.995 121.454 120.400 0.098 0.000 2.307 153 D HA 0.187 4.827 4.640 -0.000 0.000 0.234 153 D C 0.783 177.104 176.300 0.036 0.000 1.308 153 D CA 1.241 55.283 54.000 0.070 0.000 0.886 153 D CB 1.324 42.147 40.800 0.038 0.000 1.202 153 D HN 0.562 nan 8.370 nan 0.000 0.479 154 G N -1.380 107.458 108.800 0.063 0.000 2.593 154 G HA2 0.103 4.063 3.960 -0.000 0.000 0.103 154 G HA3 0.103 4.063 3.960 -0.000 0.000 0.103 154 G C 0.670 175.454 174.900 -0.194 0.000 1.103 154 G CA 0.108 45.204 45.100 -0.008 0.000 1.109 154 G HN 0.425 nan 8.290 nan 0.000 0.516 155 V N 1.679 121.463 119.914 -0.217 0.000 2.221 155 V HA -0.063 4.057 4.120 -0.000 0.000 0.244 155 V C 2.225 177.599 176.094 -1.200 0.000 1.043 155 V CA 2.494 64.412 62.300 -0.636 0.000 0.996 155 V CB -0.870 30.727 31.823 -0.377 0.000 0.636 155 V HN 0.781 nan 8.190 nan 0.000 0.454 156 I N -1.296 118.430 120.570 -1.406 0.000 3.555 156 I HA 0.396 4.566 4.170 -0.000 0.000 0.343 156 I C -0.361 175.197 176.117 -0.932 0.000 1.426 156 I CA -0.038 60.628 61.300 -1.057 0.000 1.157 156 I CB -0.415 37.254 38.000 -0.552 0.000 1.526 156 I HN 0.260 nan 8.210 nan 0.000 0.461 157 H N 2.350 121.318 119.070 -0.169 0.000 2.782 157 H HA 0.470 5.026 4.556 -0.000 0.000 0.347 157 H C -0.583 174.704 175.328 -0.068 0.000 1.038 157 H CA -1.404 54.612 56.048 -0.053 0.000 1.255 157 H CB 1.927 31.653 29.762 -0.059 0.000 1.623 157 H HN 0.392 nan 8.280 nan 0.000 0.525 158 L N 3.974 125.248 121.223 0.085 0.000 3.147 158 L HA -0.155 4.185 4.340 -0.000 0.000 0.550 158 L C -2.435 174.406 176.870 -0.047 0.000 1.001 158 L CA -0.216 54.635 54.840 0.018 0.000 1.283 158 L CB -0.123 41.950 42.059 0.024 0.000 1.248 158 L HN 0.546 nan 8.230 nan 0.000 0.613 159 P HA 0.241 nan 4.420 nan 0.000 0.214 159 P C 1.060 178.259 177.300 -0.168 0.000 1.849 159 P CA -0.318 62.718 63.100 -0.107 0.000 1.022 159 P CB -0.175 31.471 31.700 -0.089 0.000 1.912 160 I N 0.248 120.721 120.570 -0.161 0.000 2.265 160 I HA -0.118 4.052 4.170 -0.000 0.000 0.225 160 I C 2.060 177.896 176.117 -0.468 0.000 1.061 160 I CA 0.951 62.118 61.300 -0.222 0.000 1.357 160 I CB -1.083 36.859 38.000 -0.096 0.000 1.150 160 I HN -0.086 nan 8.210 nan 0.000 0.402 161 L N 0.417 121.483 121.223 -0.261 0.000 2.675 161 L HA 0.048 4.388 4.340 -0.000 0.000 0.238 161 L C 0.848 177.687 176.870 -0.052 0.000 1.155 161 L CA 0.298 55.050 54.840 -0.147 0.000 0.881 161 L CB -0.235 41.876 42.059 0.086 0.000 1.008 161 L HN 0.282 nan 8.230 nan 0.000 0.443 162 S N -0.346 115.169 115.700 -0.308 0.000 2.399 162 S HA 0.593 5.063 4.470 -0.000 0.000 0.215 162 S C 0.399 174.781 174.600 -0.362 0.000 1.456 162 S CA 0.123 58.209 58.200 -0.190 0.000 1.199 162 S CB 0.504 63.722 63.200 0.029 0.000 1.063 162 S HN 0.545 nan 8.310 nan 0.000 0.476 163 G N 4.261 112.669 108.800 -0.652 0.000 2.261 163 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.228 163 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.228 163 G C -0.294 174.357 174.900 -0.415 0.000 2.090 163 G CA 0.066 44.971 45.100 -0.326 0.000 1.588 163 G HN 0.750 nan 8.290 nan 0.000 0.520 164 D N 1.262 121.417 120.400 -0.409 0.000 3.168 164 D HA 0.530 5.170 4.640 -0.000 0.000 0.255 164 D C 1.300 177.449 176.300 -0.252 0.000 1.314 164 D CA -0.507 53.358 54.000 -0.224 0.000 0.900 164 D CB -0.461 40.282 40.800 -0.095 0.000 1.072 164 D HN 0.308 nan 8.370 nan 0.000 0.487 165 F N 0.875 120.851 119.950 0.042 0.000 2.222 165 F HA -0.342 4.185 4.527 -0.000 0.000 0.281 165 F C 1.388 177.222 175.800 0.056 0.000 1.130 165 F CA 1.370 59.397 58.000 0.045 0.000 1.368 165 F CB -0.399 38.623 39.000 0.035 0.000 0.890 165 F HN 0.120 nan 8.300 nan 0.000 0.524 166 K N 0.383 120.876 120.400 0.155 0.000 2.559 166 K HA 0.330 4.650 4.320 -0.000 0.000 0.249 166 K C -0.088 176.567 176.600 0.092 0.000 0.958 166 K CA -0.395 55.966 56.287 0.123 0.000 0.901 166 K CB 1.659 34.221 32.500 0.102 0.000 1.124 166 K HN 0.030 nan 8.250 nan 0.000 0.437 167 L N 3.535 124.808 121.223 0.083 0.000 2.610 167 L HA 0.038 4.378 4.340 -0.000 0.000 0.232 167 L C -1.156 175.765 176.870 0.085 0.000 1.149 167 L CA 0.179 55.062 54.840 0.073 0.000 0.872 167 L CB -0.610 41.476 42.059 0.045 0.000 0.992 167 L HN 0.405 nan 8.230 nan 0.000 0.447 168 P HA -0.119 nan 4.420 nan 0.000 0.218 168 P C 0.631 177.973 177.300 0.069 0.000 1.146 168 P CA 1.380 64.534 63.100 0.090 0.000 0.813 168 P CB 0.134 31.894 31.700 0.101 0.000 0.778 169 N N -2.132 116.607 118.700 0.065 0.000 2.382 169 N HA 0.046 4.786 4.740 -0.000 0.000 0.200 169 N C 0.124 175.674 175.510 0.067 0.000 1.122 169 N CA 0.246 53.331 53.050 0.057 0.000 0.870 169 N CB 0.183 38.691 38.487 0.035 0.000 1.176 169 N HN 0.143 nan 8.380 nan 0.000 0.474 170 E N -0.009 120.241 120.200 0.085 0.000 2.175 170 E HA 0.126 4.476 4.350 -0.000 0.000 0.278 170 E C -0.037 176.651 176.600 0.148 0.000 0.969 170 E CA -0.409 56.051 56.400 0.101 0.000 0.796 170 E CB 1.364 31.120 29.700 0.093 0.000 1.104 170 E HN 0.173 nan 8.360 nan 0.000 0.395 171 H N 3.094 122.183 119.070 0.031 0.000 2.297 171 H HA -0.146 4.410 4.556 -0.000 0.000 0.289 171 H C -1.272 174.072 175.328 0.028 0.000 1.105 171 H CA 1.738 57.803 56.048 0.028 0.000 1.219 171 H CB -0.877 28.901 29.762 0.026 0.000 1.351 171 H HN 0.510 nan 8.280 nan 0.000 0.481 172 P HA 0.077 nan 4.420 nan 0.000 0.306 172 P C -0.291 177.001 177.300 -0.013 0.000 1.301 172 P CA 0.327 63.425 63.100 -0.004 0.000 0.744 172 P CB 0.482 32.201 31.700 0.031 0.000 1.400 173 T N -3.760 110.809 114.554 0.026 0.000 2.912 173 T HA 0.547 4.897 4.350 -0.000 0.000 0.288 173 T C -0.369 174.307 174.700 -0.040 0.000 1.030 173 T CA -0.953 61.154 62.100 0.013 0.000 1.020 173 T CB 1.236 70.191 68.868 0.145 0.000 1.056 173 T HN 0.174 nan 8.240 nan 0.000 0.480 174 K N 2.495 122.801 120.400 -0.158 0.000 2.316 174 K HA 0.442 4.762 4.320 -0.000 0.000 0.267 174 K C -2.817 173.650 176.600 -0.221 0.000 1.025 174 K CA -2.045 54.114 56.287 -0.212 0.000 0.896 174 K CB 1.422 33.642 32.500 -0.467 0.000 1.124 174 K HN 0.377 nan 8.250 nan 0.000 0.451 175 P HA 0.079 nan 4.420 nan 0.000 0.275 175 P C -0.842 176.345 177.300 -0.189 0.000 1.227 175 P CA -0.596 62.408 63.100 -0.160 0.000 0.781 175 P CB 0.610 32.288 31.700 -0.036 0.000 0.906 176 L N 3.315 124.364 121.223 -0.289 0.000 2.268 176 L HA 0.188 4.528 4.340 -0.000 0.000 0.289 176 L C 0.273 176.852 176.870 -0.484 0.000 1.064 176 L CA -0.141 54.549 54.840 -0.250 0.000 0.824 176 L CB -0.352 41.610 42.059 -0.161 0.000 1.202 176 L HN 0.279 nan 8.230 nan 0.000 0.433 177 D N 3.068 123.217 120.400 -0.418 0.000 2.359 177 D HA 0.134 4.774 4.640 -0.000 0.000 0.273 177 D C -1.053 175.102 176.300 -0.242 0.000 1.362 177 D CA 0.382 54.168 54.000 -0.355 0.000 1.010 177 D CB 0.121 40.840 40.800 -0.135 0.000 1.090 177 D HN 0.544 nan 8.370 nan 0.000 0.521 178 D N 0.440 120.688 120.400 -0.253 0.000 2.936 178 D HA 0.178 4.818 4.640 -0.000 0.000 0.238 178 D C 1.018 177.261 176.300 -0.096 0.000 1.248 178 D CA -0.866 53.045 54.000 -0.148 0.000 0.903 178 D CB 1.282 41.997 40.800 -0.141 0.000 1.544 178 D HN 0.128 nan 8.370 nan 0.000 0.543 179 T N -1.474 113.056 114.554 -0.041 0.000 2.635 179 T HA -0.283 4.067 4.350 -0.000 0.000 0.267 179 T C 1.049 175.753 174.700 0.007 0.000 1.040 179 T CA 1.057 63.151 62.100 -0.010 0.000 1.156 179 T CB -0.726 68.145 68.868 0.004 0.000 0.863 179 T HN 0.659 nan 8.240 nan 0.000 0.430 180 H N 4.807 123.837 119.070 -0.067 0.000 3.125 180 H HA 0.044 4.600 4.556 -0.000 0.000 0.310 180 H C -2.342 172.960 175.328 -0.044 0.000 0.980 180 H CA -1.511 54.499 56.048 -0.063 0.000 1.422 180 H CB 0.443 30.145 29.762 -0.100 0.000 1.432 180 H HN 0.133 nan 8.280 nan 0.000 0.577 181 P HA -0.091 nan 4.420 nan 0.000 0.250 181 P C -0.258 177.119 177.300 0.127 0.000 1.161 181 P CA 0.761 63.806 63.100 -0.092 0.000 0.863 181 P CB -0.522 31.103 31.700 -0.125 0.000 0.827 182 H N 0.767 119.856 119.070 0.032 0.000 2.731 182 H HA -0.177 4.379 4.556 -0.000 0.000 0.305 182 H C 0.539 175.959 175.328 0.153 0.000 1.132 182 H CA 1.036 57.141 56.048 0.094 0.000 1.148 182 H CB -1.087 28.759 29.762 0.139 0.000 1.379 182 H HN 0.626 nan 8.280 nan 0.000 0.398 183 D N 0.589 121.049 120.400 0.100 0.000 2.490 183 D HA -0.023 4.617 4.640 -0.000 0.000 0.255 183 D C 0.038 176.311 176.300 -0.045 0.000 1.248 183 D CA -0.127 53.874 54.000 0.001 0.000 0.887 183 D CB 0.010 40.731 40.800 -0.130 0.000 0.978 183 D HN 0.128 nan 8.370 nan 0.000 0.491 184 K N 1.039 121.400 120.400 -0.066 0.000 1.948 184 K HA 0.036 4.356 4.320 -0.000 0.000 0.231 184 K C 0.041 176.561 176.600 -0.133 0.000 1.136 184 K CA -0.019 56.147 56.287 -0.202 0.000 1.185 184 K CB 0.041 32.287 32.500 -0.425 0.000 1.090 184 K HN 0.218 nan 8.250 nan 0.000 0.302 185 V N 1.045 120.892 119.914 -0.112 0.000 2.299 185 V HA 0.236 4.356 4.120 -0.000 0.000 0.255 185 V C 0.024 176.023 176.094 -0.159 0.000 1.100 185 V CA -0.905 61.341 62.300 -0.090 0.000 0.938 185 V CB 0.032 31.840 31.823 -0.027 0.000 1.139 185 V HN 0.338 nan 8.190 nan 0.000 0.490 186 L N 5.169 126.211 121.223 -0.303 0.000 2.451 186 L HA 0.211 4.551 4.340 -0.000 0.000 0.272 186 L C 1.205 177.928 176.870 -0.245 0.000 1.258 186 L CA 0.904 55.523 54.840 -0.368 0.000 1.132 186 L CB -0.484 41.159 42.059 -0.693 0.000 1.361 186 L HN 0.770 nan 8.230 nan 0.000 0.438 187 T N 2.904 117.307 114.554 -0.253 0.000 2.822 187 T HA 0.030 4.380 4.350 -0.000 0.000 0.288 187 T C 0.948 175.552 174.700 -0.160 0.000 0.991 187 T CA -0.113 61.865 62.100 -0.204 0.000 1.176 187 T CB -0.077 68.601 68.868 -0.316 0.000 0.951 187 T HN 0.405 nan 8.240 nan 0.000 0.526 188 R N 1.090 121.553 120.500 -0.061 0.000 2.827 188 R HA 0.167 4.507 4.340 -0.000 0.000 0.269 188 R C 0.914 177.196 176.300 -0.031 0.000 1.048 188 R CA -0.581 55.495 56.100 -0.041 0.000 1.173 188 R CB 0.225 30.510 30.300 -0.025 0.000 1.070 188 R HN 0.771 nan 8.270 nan 0.000 0.498 189 C N 3.235 122.530 119.300 -0.008 0.000 2.657 189 C HA 0.090 4.550 4.460 -0.000 0.000 0.420 189 C C -0.992 174.035 174.990 0.060 0.000 1.323 189 C CA -1.590 57.450 59.018 0.038 0.000 1.894 189 C CB 0.118 27.905 27.740 0.078 0.000 2.681 189 C HN 0.623 nan 8.230 nan 0.000 0.613 190 P HA -0.142 nan 4.420 nan 0.000 0.216 190 P C 1.349 178.696 177.300 0.078 0.000 1.153 190 P CA 1.842 64.985 63.100 0.072 0.000 0.858 190 P CB -0.041 31.705 31.700 0.076 0.000 0.789 191 K N -0.981 119.472 120.400 0.089 0.000 2.209 191 K HA -0.028 4.292 4.320 -0.000 0.000 0.204 191 K C 1.878 178.552 176.600 0.124 0.000 1.048 191 K CA 1.256 57.599 56.287 0.093 0.000 0.940 191 K CB -1.582 30.965 32.500 0.079 0.000 0.729 191 K HN 0.203 nan 8.250 nan 0.000 0.451 192 T N -0.113 114.550 114.554 0.181 0.000 2.869 192 T HA -0.130 4.220 4.350 -0.000 0.000 0.270 192 T C 1.534 176.314 174.700 0.134 0.000 1.082 192 T CA 1.414 63.644 62.100 0.217 0.000 1.123 192 T CB -0.284 68.665 68.868 0.134 0.000 0.856 192 T HN 0.515 nan 8.240 nan 0.000 0.499 193 G N 0.678 109.537 108.800 0.098 0.000 2.779 193 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.230 193 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.230 193 G C 0.043 174.988 174.900 0.075 0.000 1.243 193 G CA 0.283 45.430 45.100 0.079 0.000 0.769 193 G HN 0.570 nan 8.290 nan 0.000 0.516 194 L N 1.337 122.611 121.223 0.085 0.000 2.277 194 L HA 0.762 5.102 4.340 -0.000 0.000 0.284 194 L C -0.461 176.448 176.870 0.065 0.000 1.028 194 L CA -0.734 54.157 54.840 0.085 0.000 0.835 194 L CB 1.250 43.378 42.059 0.115 0.000 1.215 194 L HN 0.173 nan 8.230 nan 0.000 0.425 195 L N 6.494 127.749 121.223 0.055 0.000 2.315 195 L HA 0.407 4.747 4.340 -0.000 0.000 0.278 195 L C -0.179 176.710 176.870 0.032 0.000 1.088 195 L CA 0.445 55.307 54.840 0.038 0.000 0.899 195 L CB 0.388 42.470 42.059 0.039 0.000 1.277 195 L HN 0.488 nan 8.230 nan 0.000 0.431 196 L N 2.136 123.373 121.223 0.023 0.000 2.400 196 L HA 0.621 4.961 4.340 -0.000 0.000 0.264 196 L C -0.109 176.775 176.870 0.024 0.000 1.061 196 L CA -0.914 53.936 54.840 0.016 0.000 0.799 196 L CB 1.770 43.826 42.059 -0.004 0.000 1.240 196 L HN 0.084 nan 8.230 nan 0.000 0.461 197 V N -0.081 119.849 119.914 0.028 0.000 2.495 197 V HA 0.314 4.434 4.120 -0.000 0.000 0.298 197 V C -1.080 175.057 176.094 0.072 0.000 1.031 197 V CA -0.426 61.888 62.300 0.023 0.000 0.871 197 V CB 1.546 33.372 31.823 0.005 0.000 0.988 197 V HN 0.872 nan 8.190 nan 0.000 0.432 198 H N 2.466 121.533 119.070 -0.006 0.000 2.786 198 H HA 0.444 5.000 4.556 -0.000 0.000 0.284 198 H C -0.331 175.030 175.328 0.055 0.000 1.104 198 H CA -0.743 55.313 56.048 0.012 0.000 1.339 198 H CB 0.721 30.477 29.762 -0.010 0.000 1.427 198 H HN 0.530 nan 8.280 nan 0.000 0.497 199 D N 4.656 125.097 120.400 0.068 0.000 2.349 199 D HA -0.056 4.584 4.640 -0.000 0.000 0.266 199 D C 0.081 176.521 176.300 0.232 0.000 1.293 199 D CA 0.210 54.304 54.000 0.156 0.000 0.926 199 D CB 0.678 41.715 40.800 0.394 0.000 1.090 199 D HN 0.778 nan 8.370 nan 0.000 0.502 200 T N 1.898 116.533 114.554 0.136 0.000 3.462 200 T HA 0.047 4.397 4.350 -0.000 0.000 0.257 200 T C 1.431 176.309 174.700 0.298 0.000 1.015 200 T CA -0.304 61.933 62.100 0.229 0.000 1.135 200 T CB -0.382 68.658 68.868 0.287 0.000 1.061 200 T HN 0.424 nan 8.240 nan 0.000 0.772 201 H N 1.937 121.015 119.070 0.013 0.000 2.472 201 H HA -0.027 4.529 4.556 -0.000 0.000 0.296 201 H C 1.085 176.406 175.328 -0.012 0.000 1.120 201 H CA 0.761 56.722 56.048 -0.144 0.000 1.250 201 H CB 0.225 29.791 29.762 -0.327 0.000 1.366 201 H HN 0.783 nan 8.280 nan 0.000 0.524 202 A N 0.666 123.624 122.820 0.229 0.000 2.476 202 A HA 0.235 4.555 4.320 -0.000 0.000 0.280 202 A C -1.459 176.395 177.584 0.451 0.000 1.081 202 A CA -0.617 51.575 52.037 0.258 0.000 0.753 202 A CB 0.661 19.750 19.000 0.149 0.000 1.248 202 A HN 0.320 nan 8.150 nan 0.000 0.424 203 H N 2.407 121.673 119.070 0.327 0.000 2.746 203 H HA 0.718 5.274 4.556 -0.000 0.000 0.269 203 H C 0.352 175.739 175.328 0.097 0.000 1.248 203 H CA 0.557 56.783 56.048 0.296 0.000 1.258 203 H CB 0.649 30.687 29.762 0.461 0.000 1.441 203 H HN 0.887 nan 8.280 nan 0.000 0.508 204 A N 2.734 125.476 122.820 -0.130 0.000 2.373 204 A HA 0.079 4.399 4.320 -0.000 0.000 0.190 204 A C 0.941 178.461 177.584 -0.106 0.000 1.544 204 A CA 0.329 52.112 52.037 -0.423 0.000 1.699 204 A CB -0.468 18.033 19.000 -0.832 0.000 1.614 204 A HN 0.613 nan 8.150 nan 0.000 0.667 205 T N -2.155 112.474 114.554 0.126 0.000 2.914 205 T HA 0.615 4.965 4.350 -0.000 0.000 0.313 205 T C 1.357 176.174 174.700 0.195 0.000 1.137 205 T CA 0.732 62.956 62.100 0.208 0.000 0.946 205 T CB 0.729 69.772 68.868 0.292 0.000 1.558 205 T HN 1.332 nan 8.240 nan 0.000 0.565 206 A N -0.063 122.839 122.820 0.137 0.000 2.119 206 A HA 0.230 4.550 4.320 -0.000 0.000 0.216 206 A C 2.433 180.070 177.584 0.088 0.000 1.152 206 A CA 1.608 53.703 52.037 0.097 0.000 0.708 206 A CB -1.524 17.512 19.000 0.060 0.000 0.805 206 A HN 1.767 nan 8.150 nan 0.000 0.460 207 V N -2.824 117.147 119.914 0.096 0.000 0.622 207 V HA -0.450 3.670 4.120 -0.000 0.000 0.094 207 V C 1.934 178.039 176.094 0.019 0.000 2.081 207 V CA 2.813 65.140 62.300 0.045 0.000 3.452 207 V CB -2.163 29.677 31.823 0.027 0.000 0.833 207 V HN 0.613 nan 8.190 nan 0.000 0.826 208 V N 1.289 121.204 119.914 0.001 0.000 2.469 208 V HA -0.122 3.998 4.120 -0.000 0.000 0.251 208 V C 3.025 179.118 176.094 -0.002 0.000 1.064 208 V CA 3.314 65.599 62.300 -0.025 0.000 1.066 208 V CB -0.904 30.881 31.823 -0.062 0.000 0.667 208 V HN 1.214 nan 8.190 nan 0.000 0.461 209 A N -0.235 122.601 122.820 0.028 0.000 1.917 209 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 209 A C 2.373 180.014 177.584 0.096 0.000 1.182 209 A CA 2.969 55.042 52.037 0.060 0.000 0.633 209 A CB -1.145 17.930 19.000 0.124 0.000 0.819 209 A HN 0.631 nan 8.150 nan 0.000 0.448 210 T N 0.018 114.649 114.554 0.129 0.000 2.732 210 T HA 0.102 4.452 4.350 -0.000 0.000 0.261 210 T C 2.242 177.027 174.700 0.142 0.000 1.040 210 T CA 1.508 63.713 62.100 0.175 0.000 1.145 210 T CB -0.824 68.159 68.868 0.192 0.000 0.866 210 T HN 0.639 nan 8.240 nan 0.000 0.427 211 A N 2.065 124.932 122.820 0.078 0.000 1.903 211 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 211 A C 2.679 180.278 177.584 0.024 0.000 1.191 211 A CA 2.396 54.455 52.037 0.036 0.000 0.638 211 A CB -1.375 17.623 19.000 -0.003 0.000 0.823 211 A HN 0.601 nan 8.150 nan 0.000 0.451 212 A N -0.593 122.230 122.820 0.005 0.000 1.841 212 A HA -0.068 4.252 4.320 -0.000 0.000 0.214 212 A C 2.480 180.068 177.584 0.006 0.000 1.195 212 A CA 2.756 54.788 52.037 -0.007 0.000 0.611 212 A CB -1.600 17.378 19.000 -0.037 0.000 0.835 212 A HN 0.903 nan 8.150 nan 0.000 0.443 213 T N -1.533 112.993 114.554 -0.047 0.000 2.778 213 T HA -0.256 4.094 4.350 -0.000 0.000 0.269 213 T C 1.916 176.695 174.700 0.132 0.000 1.050 213 T CA 1.525 63.608 62.100 -0.028 0.000 1.137 213 T CB -0.529 68.115 68.868 -0.372 0.000 0.860 213 T HN 0.507 nan 8.240 nan 0.000 0.468 214 R N 1.667 122.281 120.500 0.191 0.000 2.139 214 R HA -0.088 4.252 4.340 -0.000 0.000 0.243 214 R C 2.527 178.879 176.300 0.087 0.000 1.145 214 R CA 1.552 57.766 56.100 0.189 0.000 0.976 214 R CB -0.841 29.502 30.300 0.072 0.000 0.866 214 R HN 0.545 nan 8.270 nan 0.000 0.449 215 A N 1.241 124.111 122.820 0.082 0.000 2.121 215 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 215 A C 1.964 179.667 177.584 0.198 0.000 1.154 215 A CA 1.192 53.286 52.037 0.094 0.000 0.679 215 A CB -0.532 18.532 19.000 0.106 0.000 0.795 215 A HN 0.570 nan 8.150 nan 0.000 0.458 216 I N -2.186 118.501 120.570 0.195 0.000 2.614 216 I HA -0.127 4.043 4.170 -0.000 0.000 0.258 216 I C 1.890 178.086 176.117 0.131 0.000 1.189 216 I CA 1.236 62.641 61.300 0.174 0.000 1.462 216 I CB -0.526 37.428 38.000 -0.077 0.000 1.092 216 I HN 0.224 nan 8.210 nan 0.000 0.442 217 L N 0.175 121.460 121.223 0.103 0.000 1.989 217 L HA -0.241 4.099 4.340 -0.000 0.000 0.211 217 L C 2.506 179.416 176.870 0.066 0.000 1.071 217 L CA 2.164 57.049 54.840 0.076 0.000 0.749 217 L CB -0.286 41.806 42.059 0.054 0.000 0.890 217 L HN 0.241 nan 8.230 nan 0.000 0.431 218 M N -0.943 118.683 119.600 0.044 0.000 2.082 218 M HA -0.254 4.226 4.480 -0.000 0.000 0.258 218 M C 2.154 178.470 176.300 0.026 0.000 1.069 218 M CA 1.732 57.036 55.300 0.006 0.000 1.102 218 M CB -1.227 31.344 32.600 -0.049 0.000 1.336 218 M HN 0.289 nan 8.290 nan 0.000 0.404 219 H N 0.701 119.787 119.070 0.026 0.000 2.296 219 H HA -0.212 4.344 4.556 -0.000 0.000 0.291 219 H C 1.758 177.108 175.328 0.037 0.000 1.074 219 H CA 2.245 58.310 56.048 0.029 0.000 1.176 219 H CB -0.874 28.889 29.762 0.001 0.000 1.357 219 H HN 0.390 nan 8.280 nan 0.000 0.520 220 D N 0.631 121.126 120.400 0.157 0.000 2.203 220 D HA -0.143 4.497 4.640 -0.000 0.000 0.199 220 D C 2.520 178.871 176.300 0.085 0.000 0.997 220 D CA 0.646 54.700 54.000 0.089 0.000 0.863 220 D CB -0.414 40.413 40.800 0.047 0.000 0.928 220 D HN 0.318 nan 8.370 nan 0.000 0.458 221 L N -0.105 121.167 121.223 0.081 0.000 2.023 221 L HA -0.070 4.270 4.340 -0.000 0.000 0.205 221 L C 2.366 179.290 176.870 0.089 0.000 1.073 221 L CA 0.749 55.627 54.840 0.064 0.000 0.745 221 L CB -0.161 41.921 42.059 0.039 0.000 0.900 221 L HN 0.001 nan 8.230 nan 0.000 0.435 222 L N -1.780 119.517 121.223 0.123 0.000 2.509 222 L HA 0.002 4.342 4.340 -0.000 0.000 0.222 222 L C 2.186 179.293 176.870 0.395 0.000 1.123 222 L CA 0.220 55.187 54.840 0.211 0.000 0.856 222 L CB -0.618 41.546 42.059 0.176 0.000 0.985 222 L HN 0.214 nan 8.230 nan 0.000 0.456 223 T N -1.267 113.452 114.554 0.276 0.000 2.706 223 T HA -0.104 4.246 4.350 -0.000 0.000 0.255 223 T C 1.429 176.252 174.700 0.205 0.000 1.048 223 T CA 1.242 63.508 62.100 0.277 0.000 1.153 223 T CB 0.020 68.988 68.868 0.167 0.000 0.865 223 T HN 0.110 nan 8.240 nan 0.000 0.414 224 S N -0.103 115.672 115.700 0.125 0.000 2.438 224 S HA 0.573 5.043 4.470 -0.000 0.000 0.227 224 S C 1.144 175.778 174.600 0.057 0.000 1.265 224 S CA 0.444 58.691 58.200 0.079 0.000 1.265 224 S CB -1.148 62.088 63.200 0.060 0.000 0.987 224 S HN 0.594 nan 8.310 nan 0.000 0.502 225 A N 1.577 124.434 122.820 0.063 0.000 1.692 225 A HA -0.235 4.085 4.320 -0.000 0.000 0.227 225 A C 0.527 178.132 177.584 0.035 0.000 0.391 225 A CA 1.684 53.745 52.037 0.040 0.000 1.099 225 A CB -1.576 17.435 19.000 0.020 0.000 1.456 225 A HN 0.622 nan 8.150 nan 0.000 0.714 226 N N -1.508 117.213 118.700 0.035 0.000 2.367 226 N HA 0.525 5.265 4.740 -0.000 0.000 0.278 226 N C -0.683 174.849 175.510 0.036 0.000 1.117 226 N CA 0.235 53.303 53.050 0.032 0.000 0.867 226 N CB 1.944 40.444 38.487 0.023 0.000 1.649 226 N HN 1.069 nan 8.380 nan 0.000 0.479 227 A N 1.729 124.572 122.820 0.038 0.000 2.541 227 A HA 0.043 4.363 4.320 -0.000 0.000 0.293 227 A C -0.008 177.601 177.584 0.041 0.000 1.307 227 A CA 0.197 52.260 52.037 0.042 0.000 0.978 227 A CB -0.631 18.399 19.000 0.050 0.000 1.111 227 A HN 0.536 nan 8.150 nan 0.000 0.535 228 D N 3.049 123.470 120.400 0.036 0.000 2.342 228 D HA 0.280 4.920 4.640 -0.000 0.000 0.260 228 D C 0.756 177.081 176.300 0.041 0.000 1.278 228 D CA 0.928 54.948 54.000 0.034 0.000 0.910 228 D CB 0.076 40.893 40.800 0.027 0.000 1.079 228 D HN 0.672 nan 8.370 nan 0.000 0.496 229 D N 2.484 122.911 120.400 0.045 0.000 4.400 229 D HA -0.361 4.279 4.640 -0.000 0.000 0.247 229 D C 1.476 177.824 176.300 0.079 0.000 1.182 229 D CA 2.620 56.653 54.000 0.055 0.000 2.203 229 D CB -1.244 39.582 40.800 0.044 0.000 1.203 229 D HN 0.659 nan 8.370 nan 0.000 0.438 230 G N -0.404 108.444 108.800 0.081 0.000 2.952 230 G HA2 -0.549 3.411 3.960 -0.000 0.000 0.346 230 G HA3 -0.549 3.411 3.960 -0.000 0.000 0.346 230 G C 0.874 175.859 174.900 0.142 0.000 1.191 230 G CA 1.757 46.924 45.100 0.111 0.000 0.961 230 G HN 0.633 nan 8.290 nan 0.000 0.588 231 H N 1.002 120.124 119.070 0.086 0.000 2.426 231 H HA -0.080 4.476 4.556 -0.000 0.000 0.298 231 H C 2.637 178.011 175.328 0.077 0.000 1.107 231 H CA 2.370 58.473 56.048 0.092 0.000 1.298 231 H CB -0.089 29.714 29.762 0.069 0.000 1.377 231 H HN 0.503 nan 8.280 nan 0.000 0.519 232 Q N 0.241 120.096 119.800 0.091 0.000 2.173 232 Q HA -0.194 4.146 4.340 -0.000 0.000 0.208 232 Q C 2.157 178.152 176.000 -0.009 0.000 0.989 232 Q CA 1.888 57.718 55.803 0.044 0.000 0.872 232 Q CB -0.284 28.486 28.738 0.054 0.000 0.909 232 Q HN 0.590 nan 8.270 nan 0.000 0.420 233 A N 0.411 123.226 122.820 -0.009 0.000 1.887 233 A HA -0.005 4.315 4.320 -0.000 0.000 0.212 233 A C 2.132 179.679 177.584 -0.063 0.000 1.198 233 A CA 0.671 52.694 52.037 -0.023 0.000 0.628 233 A CB -0.314 18.701 19.000 0.026 0.000 0.847 233 A HN 0.363 nan 8.150 nan 0.000 0.449 234 R N 0.840 121.316 120.500 -0.040 0.000 2.170 234 R HA -0.150 4.190 4.340 -0.000 0.000 0.242 234 R C 2.525 178.684 176.300 -0.234 0.000 1.145 234 R CA 1.639 57.733 56.100 -0.010 0.000 0.984 234 R CB -0.410 29.985 30.300 0.158 0.000 0.869 234 R HN 0.739 nan 8.270 nan 0.000 0.455 235 S N 0.778 116.168 115.700 -0.516 0.000 2.343 235 S HA -0.161 4.309 4.470 -0.000 0.000 0.219 235 S C 2.268 176.789 174.600 -0.132 0.000 1.033 235 S CA 1.005 58.978 58.200 -0.379 0.000 1.014 235 S CB -0.518 62.556 63.200 -0.210 0.000 0.915 235 S HN 0.371 nan 8.310 nan 0.000 0.435 236 A N 1.251 124.001 122.820 -0.115 0.000 1.845 236 A HA -0.089 4.231 4.320 -0.000 0.000 0.215 236 A C 2.587 180.075 177.584 -0.160 0.000 1.195 236 A CA 1.615 53.592 52.037 -0.100 0.000 0.616 236 A CB -1.727 17.221 19.000 -0.086 0.000 0.832 236 A HN 0.732 nan 8.150 nan 0.000 0.443 237 C N -2.254 116.893 119.300 -0.256 0.000 2.382 237 C HA -0.169 4.291 4.460 -0.000 0.000 0.274 237 C C 0.728 175.246 174.990 -0.788 0.000 1.180 237 C CA 0.612 59.307 59.018 -0.538 0.000 1.799 237 C CB -1.643 25.659 27.740 -0.729 0.000 2.094 237 C HN 0.551 nan 8.230 nan 0.000 0.468 238 Y N 0.008 120.262 120.300 -0.076 0.000 2.328 238 Y HA 0.482 5.032 4.550 -0.000 0.000 0.337 238 Y C 0.960 176.845 175.900 -0.025 0.000 0.966 238 Y CA -0.437 57.629 58.100 -0.058 0.000 1.136 238 Y CB 0.100 38.520 38.460 -0.068 0.000 1.170 238 Y HN 0.212 nan 8.280 nan 0.000 0.470 239 G N 5.567 114.416 108.800 0.081 0.000 2.411 239 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.256 239 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.256 239 G C -2.484 172.466 174.900 0.084 0.000 0.757 239 G CA -0.888 44.254 45.100 0.069 0.000 0.985 239 G HN 0.409 nan 8.290 nan 0.000 0.334 240 P HA 0.263 nan 4.420 nan 0.000 0.271 240 P C 0.020 177.362 177.300 0.071 0.000 1.233 240 P CA 0.067 63.220 63.100 0.088 0.000 0.764 240 P CB 0.944 32.706 31.700 0.103 0.000 0.825 241 A N 5.049 127.908 122.820 0.066 0.000 2.444 241 A HA 0.304 4.624 4.320 -0.000 0.000 0.287 241 A C -0.624 176.967 177.584 0.011 0.000 1.195 241 A CA -0.088 51.962 52.037 0.021 0.000 0.858 241 A CB -1.018 18.000 19.000 0.030 0.000 1.117 241 A HN 0.577 nan 8.150 nan 0.000 0.521 242 F N 5.555 125.370 119.950 -0.224 0.000 2.529 242 F HA 0.434 4.961 4.527 -0.000 0.000 0.320 242 F C 0.427 176.078 175.800 -0.249 0.000 1.118 242 F CA -0.166 57.670 58.000 -0.274 0.000 0.915 242 F CB 1.184 39.918 39.000 -0.444 0.000 1.161 242 F HN 0.979 nan 8.300 nan 0.000 0.445 243 N N 4.987 123.294 118.700 -0.655 0.000 5.411 243 N HA -0.300 4.440 4.740 -0.000 0.000 0.369 243 N C 0.432 175.835 175.510 -0.178 0.000 1.223 243 N CA 0.528 53.358 53.050 -0.366 0.000 2.614 243 N CB -0.441 37.945 38.487 -0.168 0.000 0.550 243 N HN 0.890 nan 8.380 nan 0.000 0.736 244 N N 0.900 119.519 118.700 -0.135 0.000 2.320 244 N HA -0.295 4.445 4.740 -0.000 0.000 0.202 244 N C 1.014 176.490 175.510 -0.058 0.000 0.950 244 N CA 2.755 55.754 53.050 -0.084 0.000 0.944 244 N CB -0.621 37.828 38.487 -0.063 0.000 1.044 244 N HN 0.829 nan 8.380 nan 0.000 0.563 245 L N -0.334 120.863 121.223 -0.043 0.000 3.634 245 L HA -0.164 4.176 4.340 -0.000 0.000 0.423 245 L C -0.778 176.117 176.870 0.041 0.000 1.253 245 L CA 1.510 56.346 54.840 -0.007 0.000 0.885 245 L CB -2.418 39.609 42.059 -0.053 0.000 1.789 245 L HN 0.433 nan 8.230 nan 0.000 0.904 246 T N -0.641 113.858 114.554 -0.092 0.000 2.906 246 T HA 0.508 4.858 4.350 -0.000 0.000 0.302 246 T C 0.152 174.705 174.700 -0.244 0.000 1.002 246 T CA -0.627 61.283 62.100 -0.316 0.000 0.988 246 T CB 0.427 69.223 68.868 -0.119 0.000 0.972 246 T HN 0.039 nan 8.240 nan 0.000 0.447 247 F N 1.783 121.654 119.950 -0.132 0.000 2.084 247 F HA -0.017 4.510 4.527 -0.000 0.000 0.121 247 F C 1.004 176.811 175.800 0.011 0.000 1.059 247 F CA 0.002 57.976 58.000 -0.044 0.000 0.676 247 F CB -1.265 37.682 39.000 -0.088 0.000 0.559 247 F HN 0.696 nan 8.300 nan 0.000 0.758 248 A N 1.569 124.439 122.820 0.084 0.000 2.515 248 A HA 0.619 4.939 4.320 -0.000 0.000 0.298 248 A C 0.792 178.188 177.584 -0.313 0.000 1.059 248 A CA -0.745 51.259 52.037 -0.054 0.000 0.698 248 A CB 0.429 19.419 19.000 -0.016 0.000 1.289 248 A HN 1.071 nan 8.150 nan 0.000 0.404 249 C N 1.219 120.189 119.300 -0.550 0.000 2.170 249 C HA -0.381 4.079 4.460 -0.000 0.000 0.240 249 C C 2.048 176.902 174.990 -0.226 0.000 1.059 249 C CA 2.624 61.263 59.018 -0.632 0.000 1.810 249 C CB -1.729 25.920 27.740 -0.152 0.000 1.640 249 C HN 2.205 nan 8.230 nan 0.000 0.374 250 H N 1.552 120.592 119.070 -0.049 0.000 5.313 250 H HA -0.298 4.258 4.556 -0.000 0.000 0.082 250 H C 1.290 176.549 175.328 -0.115 0.000 0.544 250 H CA 2.868 58.917 56.048 0.002 0.000 1.119 250 H CB -1.502 28.309 29.762 0.082 0.000 0.611 250 H HN 1.309 nan 8.280 nan 0.000 0.638 251 S N -2.255 113.388 115.700 -0.096 0.000 4.112 251 S HA -0.328 4.142 4.470 -0.000 0.000 0.602 251 S C 1.648 176.077 174.600 -0.285 0.000 1.939 251 S CA 3.937 62.057 58.200 -0.134 0.000 4.230 251 S CB -1.856 61.323 63.200 -0.035 0.000 0.245 251 S HN 1.999 nan 8.310 nan 0.000 0.530 252 T N -0.822 113.599 114.554 -0.221 0.000 13.950 252 T HA -0.443 3.907 4.350 -0.000 0.000 0.419 252 T C 1.526 176.096 174.700 -0.216 0.000 1.441 252 T CA 2.620 64.569 62.100 -0.252 0.000 2.339 252 T CB -2.139 66.501 68.868 -0.380 0.000 2.770 252 T HN 1.746 nan 8.240 nan 0.000 0.374 253 C N 3.498 122.630 119.300 -0.279 0.000 2.436 253 C HA 0.361 4.821 4.460 -0.000 0.000 0.277 253 C C 3.548 178.411 174.990 -0.211 0.000 1.241 253 C CA 2.490 61.383 59.018 -0.208 0.000 1.721 253 C CB -1.980 25.648 27.740 -0.188 0.000 2.043 253 C HN 1.104 nan 8.230 nan 0.000 0.472 254 A N -0.146 122.483 122.820 -0.318 0.000 2.019 254 A HA -0.089 4.231 4.320 -0.000 0.000 0.219 254 A C 2.271 179.691 177.584 -0.274 0.000 1.164 254 A CA 2.084 53.909 52.037 -0.354 0.000 0.644 254 A CB -0.753 17.834 19.000 -0.687 0.000 0.805 254 A HN 0.669 nan 8.150 nan 0.000 0.449 255 S N -0.065 115.515 115.700 -0.200 0.000 2.419 255 S HA -0.121 4.349 4.470 -0.000 0.000 0.233 255 S C 1.141 175.737 174.600 -0.007 0.000 1.016 255 S CA 1.716 59.863 58.200 -0.089 0.000 0.974 255 S CB -0.255 62.925 63.200 -0.034 0.000 0.786 255 S HN 0.763 nan 8.310 nan 0.000 0.492 256 D N 0.115 120.504 120.400 -0.020 0.000 3.032 256 D HA 0.206 4.846 4.640 -0.000 0.000 0.280 256 D C 1.748 178.088 176.300 0.067 0.000 1.381 256 D CA 0.193 54.258 54.000 0.108 0.000 1.068 256 D CB -0.323 40.543 40.800 0.109 0.000 1.148 256 D HN 0.049 nan 8.370 nan 0.000 0.401 257 M N 1.622 121.220 119.600 -0.002 0.000 2.399 257 M HA -0.208 4.271 4.480 -0.000 0.000 0.263 257 M C 1.946 178.197 176.300 -0.081 0.000 1.067 257 M CA 2.277 57.562 55.300 -0.024 0.000 1.084 257 M CB -0.524 32.054 32.600 -0.037 0.000 1.252 257 M HN 0.076 nan 8.290 nan 0.000 0.454 258 A N -1.437 121.301 122.820 -0.136 0.000 1.940 258 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 258 A C 2.182 179.625 177.584 -0.235 0.000 1.176 258 A CA 2.133 54.075 52.037 -0.159 0.000 0.631 258 A CB -1.307 17.597 19.000 -0.160 0.000 0.814 258 A HN 0.837 nan 8.150 nan 0.000 0.446 259 H N -0.530 118.239 119.070 -0.503 0.000 2.270 259 H HA -0.110 4.446 4.556 -0.000 0.000 0.299 259 H C 1.751 176.556 175.328 -0.872 0.000 1.077 259 H CA 1.994 57.572 56.048 -0.783 0.000 1.294 259 H CB -0.681 28.402 29.762 -1.132 0.000 1.371 259 H HN 0.505 nan 8.280 nan 0.000 0.491 260 F N 0.645 120.626 119.950 0.051 0.000 2.128 260 F HA -0.040 4.487 4.527 -0.000 0.000 0.295 260 F C 2.064 177.851 175.800 -0.020 0.000 1.100 260 F CA 1.064 59.051 58.000 -0.021 0.000 1.260 260 F CB -0.334 38.622 39.000 -0.074 0.000 1.009 260 F HN 0.146 nan 8.300 nan 0.000 0.476 261 D N -0.701 119.720 120.400 0.036 0.000 2.371 261 D HA -0.098 4.542 4.640 -0.000 0.000 0.234 261 D C 1.827 178.084 176.300 -0.071 0.000 1.049 261 D CA 0.262 54.257 54.000 -0.009 0.000 0.907 261 D CB -0.328 40.456 40.800 -0.027 0.000 0.891 261 D HN 0.260 nan 8.370 nan 0.000 0.531 262 C N -0.401 118.854 119.300 -0.076 0.000 2.429 262 C HA 0.046 4.506 4.460 -0.000 0.000 0.277 262 C C 2.248 177.206 174.990 -0.054 0.000 1.262 262 C CA 1.362 60.328 59.018 -0.086 0.000 1.733 262 C CB -0.889 26.779 27.740 -0.120 0.000 2.010 262 C HN 0.519 nan 8.230 nan 0.000 0.483 263 G N -2.888 105.901 108.800 -0.017 0.000 2.531 263 G HA2 0.180 4.140 3.960 -0.000 0.000 0.210 263 G HA3 0.180 4.140 3.960 -0.000 0.000 0.210 263 G C 0.860 175.803 174.900 0.071 0.000 1.547 263 G CA 0.953 46.073 45.100 0.033 0.000 0.740 263 G HN 0.549 nan 8.290 nan 0.000 0.611 264 Q N -0.529 119.327 119.800 0.094 0.000 1.901 264 Q HA -0.372 3.968 4.340 -0.000 0.000 0.222 264 Q C 2.002 178.068 176.000 0.111 0.000 2.805 264 Q CA 2.643 58.513 55.803 0.113 0.000 0.387 264 Q CB -1.044 27.764 28.738 0.116 0.000 0.556 264 Q HN 0.488 nan 8.270 nan 0.000 0.493 265 I N -0.838 119.815 120.570 0.138 0.000 2.623 265 I HA -0.190 3.980 4.170 -0.000 0.000 0.214 265 I C 2.249 178.453 176.117 0.145 0.000 1.055 265 I CA 1.021 62.411 61.300 0.151 0.000 1.386 265 I CB -0.548 37.581 38.000 0.214 0.000 1.217 265 I HN 0.239 nan 8.210 nan 0.000 0.405 266 V N 1.031 121.064 119.914 0.198 0.000 2.469 266 V HA -0.195 3.925 4.120 -0.000 0.000 0.251 266 V C 2.056 178.233 176.094 0.138 0.000 1.064 266 V CA 1.823 64.220 62.300 0.163 0.000 1.066 266 V CB -1.518 30.442 31.823 0.228 0.000 0.667 266 V HN 0.929 nan 8.190 nan 0.000 0.461 267 G N 0.120 109.003 108.800 0.138 0.000 2.480 267 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.246 267 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.246 267 G C 0.154 175.121 174.900 0.112 0.000 1.073 267 G CA 0.793 45.960 45.100 0.113 0.000 0.643 267 G HN 0.499 nan 8.290 nan 0.000 0.525 268 L N 0.561 121.858 121.223 0.123 0.000 2.334 268 L HA 0.754 5.094 4.340 -0.000 0.000 0.276 268 L C -0.853 176.102 176.870 0.141 0.000 1.014 268 L CA -0.925 53.988 54.840 0.122 0.000 0.815 268 L CB 2.052 44.176 42.059 0.108 0.000 1.268 268 L HN 0.105 nan 8.230 nan 0.000 0.428 269 D N 2.712 123.195 120.400 0.140 0.000 2.788 269 D HA 0.614 5.254 4.640 -0.000 0.000 0.247 269 D C -1.465 174.917 176.300 0.136 0.000 1.236 269 D CA -0.208 53.898 54.000 0.177 0.000 0.898 269 D CB 1.995 42.912 40.800 0.195 0.000 1.401 269 D HN 0.177 nan 8.370 nan 0.000 0.549 270 L N 2.737 124.055 121.223 0.158 0.000 2.354 270 L HA 0.517 4.857 4.340 -0.000 0.000 0.269 270 L C -0.789 176.117 176.870 0.060 0.000 1.005 270 L CA -0.656 54.232 54.840 0.081 0.000 0.819 270 L CB 2.282 44.389 42.059 0.080 0.000 1.311 270 L HN 0.438 nan 8.230 nan 0.000 0.423 271 H N 0.305 119.291 119.070 -0.141 0.000 2.609 271 H HA 0.510 5.066 4.556 -0.000 0.000 0.344 271 H C 0.099 175.436 175.328 0.015 0.000 1.040 271 H CA -0.541 55.457 56.048 -0.082 0.000 1.216 271 H CB 1.687 31.340 29.762 -0.182 0.000 1.529 271 H HN 0.315 nan 8.280 nan 0.000 0.519 272 V N 0.413 120.391 119.914 0.107 0.000 3.605 272 V HA 0.360 4.480 4.120 -0.000 0.000 0.284 272 V C 0.201 176.389 176.094 0.157 0.000 1.386 272 V CA -0.143 62.239 62.300 0.138 0.000 1.053 272 V CB 0.317 32.177 31.823 0.061 0.000 0.857 272 V HN 0.481 nan 8.190 nan 0.000 0.436 273 E N 3.055 123.351 120.200 0.159 0.000 2.283 273 E HA 0.404 4.754 4.350 -0.000 0.000 0.278 273 E C -2.716 173.807 176.600 -0.128 0.000 1.027 273 E CA -2.484 53.946 56.400 0.050 0.000 0.843 273 E CB 0.733 30.418 29.700 -0.026 0.000 1.062 273 E HN 0.229 nan 8.360 nan 0.000 0.401 274 P HA -0.099 nan 4.420 nan 0.000 0.254 274 P C -0.318 176.434 177.300 -0.914 0.000 1.186 274 P CA 0.633 62.893 63.100 -1.400 0.000 0.868 274 P CB 0.354 31.527 31.700 -0.877 0.000 0.856 275 S N 1.948 117.109 115.700 -0.898 0.000 6.019 275 S HA 0.028 4.498 4.470 -0.000 0.000 0.113 275 S C -0.013 174.622 174.600 0.058 0.000 1.136 275 S CA -0.432 57.625 58.200 -0.237 0.000 1.404 275 S CB -0.537 62.590 63.200 -0.122 0.000 2.048 275 S HN 0.260 nan 8.310 nan 0.000 0.602 276 D N 0.000 120.452 120.400 0.087 0.000 6.856 276 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 276 D CA 0.000 54.083 54.000 0.139 0.000 0.868 276 D CB 0.000 40.837 40.800 0.063 0.000 0.688 276 D HN 0.000 nan 8.370 nan 0.000 0.683