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 3kx6_1_C DATA FIRST_RESID 3 DATA SEQUENCE VKLSQERAKE LAENASFIAS PGKGILAADE STGTIQKRFD NVGVENTEKN DATA SEQUENCE RAEYRSILFT TKGLGKYISG CILFEETLFQ QAPNGQNMVD LLRAEGILPG DATA SEQUENCE IKVDKGLVTI PNTDEEVSTT GLDGLAERCQ KYYNAGARFA KWRAVLSIDV DATA SEQUENCE KKNKPSNLSI LETAHTLARY AAICQENGLV PIVEPEILAD GDHSIEVCAE DATA SEQUENCE VTERVLAAVF KALNDHKVLL EGALLKPNMV TQGVDCKDKP APQTVGFLTS DATA SEQUENCE RALRRTVPPA LPGVMFLSGG QSESMATRHL NEINKCNKHP WSLSFSYGRA DATA SEQUENCE LQSSVLKTWN GSMSNAAAAQ DVLMKLAQQN SEASLGSLXX XXXXXXXXXX DATA SEQUENCE XAKYIY 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.069 176.094 -0.042 0.000 1.182 3 V CA 0.000 62.275 62.300 -0.042 0.000 1.235 3 V CB 0.000 31.802 31.823 -0.035 0.000 1.184 4 K N 0.858 121.235 120.400 -0.038 0.000 2.211 4 K HA 0.738 5.058 4.320 0.000 0.000 0.275 4 K C -0.724 175.853 176.600 -0.038 0.000 1.024 4 K CA -0.463 55.803 56.287 -0.036 0.000 0.887 4 K CB 1.124 33.606 32.500 -0.030 0.000 1.084 4 K HN 0.217 nan 8.250 nan 0.000 0.463 5 L N 3.277 124.478 121.223 -0.038 0.000 2.500 5 L HA 0.181 4.521 4.340 0.000 0.000 0.272 5 L C 0.950 177.801 176.870 -0.032 0.000 1.149 5 L CA 0.335 55.151 54.840 -0.039 0.000 0.897 5 L CB 0.091 42.128 42.059 -0.037 0.000 1.178 5 L HN 0.864 nan 8.230 nan 0.000 0.473 6 S N 2.982 118.662 115.700 -0.033 0.000 2.645 6 S HA 0.464 4.934 4.470 0.000 0.000 0.266 6 S C 1.109 175.695 174.600 -0.022 0.000 1.258 6 S CA 0.174 58.358 58.200 -0.027 0.000 0.990 6 S CB 1.182 64.364 63.200 -0.030 0.000 0.967 6 S HN 0.755 nan 8.310 nan 0.000 0.556 7 Q N 0.412 120.201 119.800 -0.017 0.000 2.124 7 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 7 Q C 1.973 177.966 176.000 -0.011 0.000 0.977 7 Q CA 2.192 57.987 55.803 -0.013 0.000 0.850 7 Q CB -1.320 27.412 28.738 -0.010 0.000 0.901 7 Q HN 0.964 nan 8.270 nan 0.000 0.429 8 E N 0.013 120.205 120.200 -0.013 0.000 2.072 8 E HA -0.058 4.292 4.350 0.000 0.000 0.190 8 E C 2.373 178.966 176.600 -0.012 0.000 0.982 8 E CA 2.114 58.508 56.400 -0.011 0.000 0.803 8 E CB -0.295 29.398 29.700 -0.011 0.000 0.755 8 E HN 0.622 nan 8.360 nan 0.000 0.453 9 R N 0.806 121.292 120.500 -0.023 0.000 2.083 9 R HA 0.008 4.348 4.340 0.000 0.000 0.237 9 R C 2.520 178.810 176.300 -0.018 0.000 1.137 9 R CA 2.092 58.174 56.100 -0.031 0.000 0.951 9 R CB -1.782 28.488 30.300 -0.051 0.000 0.851 9 R HN 0.366 nan 8.270 nan 0.000 0.434 10 A N 0.868 123.678 122.820 -0.017 0.000 1.902 10 A HA -0.168 4.152 4.320 0.000 0.000 0.217 10 A C 2.336 179.919 177.584 -0.001 0.000 1.181 10 A CA 1.996 54.026 52.037 -0.011 0.000 0.623 10 A CB -0.443 18.551 19.000 -0.011 0.000 0.818 10 A HN 0.619 nan 8.150 nan 0.000 0.443 11 K N -0.281 120.119 120.400 0.000 0.000 2.057 11 K HA -0.210 4.110 4.320 0.000 0.000 0.207 11 K C 2.099 178.706 176.600 0.013 0.000 1.049 11 K CA 1.705 57.995 56.287 0.006 0.000 0.931 11 K CB -0.183 32.319 32.500 0.003 0.000 0.714 11 K HN 0.642 nan 8.250 nan 0.000 0.440 12 E N 0.601 120.810 120.200 0.015 0.000 2.072 12 E HA -0.181 4.169 4.350 0.000 0.000 0.191 12 E C 2.117 178.739 176.600 0.037 0.000 0.985 12 E CA 0.852 57.269 56.400 0.029 0.000 0.801 12 E CB -0.016 29.711 29.700 0.044 0.000 0.750 12 E HN 0.323 nan 8.360 nan 0.000 0.452 13 L N 0.489 121.730 121.223 0.031 0.000 2.017 13 L HA -0.186 4.154 4.340 0.000 0.000 0.208 13 L C 2.737 179.626 176.870 0.031 0.000 1.073 13 L CA 1.305 56.165 54.840 0.033 0.000 0.745 13 L CB -0.521 41.546 42.059 0.012 0.000 0.894 13 L HN 0.209 nan 8.230 nan 0.000 0.432 14 A N -0.204 122.630 122.820 0.023 0.000 1.902 14 A HA -0.218 4.102 4.320 0.000 0.000 0.217 14 A C 2.152 179.756 177.584 0.033 0.000 1.181 14 A CA 1.676 53.727 52.037 0.024 0.000 0.623 14 A CB -0.475 18.536 19.000 0.019 0.000 0.818 14 A HN 0.458 nan 8.150 nan 0.000 0.443 15 E N -0.134 120.087 120.200 0.034 0.000 2.077 15 E HA -0.182 4.168 4.350 0.000 0.000 0.193 15 E C 1.723 178.366 176.600 0.071 0.000 0.989 15 E CA 1.197 57.624 56.400 0.045 0.000 0.800 15 E CB -0.184 29.532 29.700 0.027 0.000 0.746 15 E HN 0.533 nan 8.360 nan 0.000 0.452 16 N N 0.502 119.237 118.700 0.059 0.000 2.216 16 N HA -0.070 4.670 4.740 0.000 0.000 0.183 16 N C 1.652 177.214 175.510 0.086 0.000 1.017 16 N CA 1.137 54.234 53.050 0.079 0.000 0.861 16 N CB -0.256 38.271 38.487 0.066 0.000 0.986 16 N HN 0.115 nan 8.380 nan 0.000 0.428 17 A N 0.487 123.333 122.820 0.045 0.000 1.902 17 A HA -0.063 4.257 4.320 0.000 0.000 0.217 17 A C 2.458 180.040 177.584 -0.004 0.000 1.181 17 A CA 1.617 53.655 52.037 0.001 0.000 0.623 17 A CB -0.676 18.324 19.000 0.000 0.000 0.818 17 A HN 0.241 nan 8.150 nan 0.000 0.443 18 S N -1.196 114.521 115.700 0.029 0.000 2.382 18 S HA -0.123 4.347 4.470 0.000 0.000 0.228 18 S C 1.629 176.240 174.600 0.017 0.000 1.027 18 S CA 1.409 59.621 58.200 0.020 0.000 0.991 18 S CB -0.486 62.736 63.200 0.037 0.000 0.823 18 S HN 0.628 nan 8.310 nan 0.000 0.469 19 F N 2.116 122.028 119.950 -0.063 0.000 2.134 19 F HA -0.043 4.484 4.527 0.000 0.000 0.299 19 F C 1.804 177.536 175.800 -0.114 0.000 1.097 19 F CA 1.170 59.127 58.000 -0.072 0.000 1.264 19 F CB -0.300 38.665 39.000 -0.059 0.000 1.001 19 F HN 0.102 nan 8.300 nan 0.000 0.479 20 I N 0.365 120.898 120.570 -0.061 0.000 2.286 20 I HA -0.258 3.912 4.170 0.000 0.000 0.248 20 I C 2.331 178.256 176.117 -0.320 0.000 1.115 20 I CA 1.241 62.391 61.300 -0.251 0.000 1.392 20 I CB -0.764 37.037 38.000 -0.331 0.000 1.065 20 I HN 0.211 nan 8.210 nan 0.000 0.418 21 A N 0.156 122.839 122.820 -0.228 0.000 2.261 21 A HA 0.099 4.419 4.320 0.000 0.000 0.208 21 A C 1.070 178.542 177.584 -0.187 0.000 1.223 21 A CA -0.018 51.902 52.037 -0.194 0.000 0.833 21 A CB -0.539 18.395 19.000 -0.110 0.000 0.830 21 A HN 0.294 nan 8.150 nan 0.000 0.483 22 S N 2.158 117.694 115.700 -0.273 0.000 2.558 22 S HA 0.208 4.678 4.470 0.000 0.000 0.293 22 S C -2.410 172.090 174.600 -0.165 0.000 1.292 22 S CA -0.404 57.650 58.200 -0.244 0.000 1.063 22 S CB 0.085 63.043 63.200 -0.404 0.000 0.831 22 S HN 0.289 nan 8.310 nan 0.000 0.499 23 P HA 0.172 nan 4.420 nan 0.000 0.265 23 P C 0.992 178.276 177.300 -0.027 0.000 1.193 23 P CA 0.879 63.954 63.100 -0.042 0.000 0.765 23 P CB 0.193 31.883 31.700 -0.016 0.000 0.823 24 G N 1.682 110.492 108.800 0.017 0.000 2.176 24 G HA2 -0.235 3.725 3.960 0.000 0.000 0.253 24 G HA3 -0.235 3.725 3.960 0.000 0.000 0.253 24 G C 0.030 174.993 174.900 0.105 0.000 0.979 24 G CA -0.065 45.082 45.100 0.079 0.000 0.641 24 G HN 0.548 nan 8.290 nan 0.000 0.530 25 K N -0.071 120.314 120.400 -0.026 0.000 2.267 25 K HA 0.697 5.017 4.320 0.000 0.000 0.246 25 K C 0.395 176.771 176.600 -0.373 0.000 0.954 25 K CA -0.271 55.956 56.287 -0.099 0.000 0.824 25 K CB 2.197 34.568 32.500 -0.217 0.000 1.167 25 K HN 0.374 nan 8.250 nan 0.000 0.431 26 G N 0.860 109.247 108.800 -0.689 0.000 2.975 26 G HA2 0.620 4.580 3.960 0.000 0.000 0.291 26 G HA3 0.620 4.580 3.960 0.000 0.000 0.291 26 G C -1.278 173.116 174.900 -0.842 0.000 1.334 26 G CA -0.778 43.424 45.100 -1.496 0.000 0.843 26 G HN 0.430 nan 8.290 nan 0.000 0.548 27 I N 0.401 120.532 120.570 -0.732 0.000 2.441 27 I HA 0.345 4.515 4.170 0.000 0.000 0.295 27 I C -0.857 175.310 176.117 0.083 0.000 0.994 27 I CA -0.737 60.444 61.300 -0.200 0.000 1.144 27 I CB 2.059 39.974 38.000 -0.141 0.000 1.314 27 I HN 0.263 nan 8.210 nan 0.000 0.445 28 L N 6.938 128.268 121.223 0.178 0.000 2.260 28 L HA 0.565 4.905 4.340 0.000 0.000 0.289 28 L C 0.168 177.175 176.870 0.230 0.000 1.057 28 L CA -0.050 54.942 54.840 0.252 0.000 0.811 28 L CB 0.877 43.081 42.059 0.242 0.000 1.184 28 L HN 0.670 nan 8.230 nan 0.000 0.429 29 A N 4.903 127.868 122.820 0.241 0.000 2.415 29 A HA 0.656 4.976 4.320 0.000 0.000 0.309 29 A C 0.626 178.326 177.584 0.193 0.000 1.356 29 A CA 0.165 52.326 52.037 0.208 0.000 0.998 29 A CB 0.049 19.171 19.000 0.203 0.000 1.145 29 A HN 1.075 nan 8.150 nan 0.000 0.545 30 A N 2.835 125.770 122.820 0.191 0.000 2.637 30 A HA 0.338 4.658 4.320 0.000 0.000 0.293 30 A C 0.495 178.177 177.584 0.164 0.000 1.216 30 A CA 0.245 52.403 52.037 0.202 0.000 0.956 30 A CB -0.018 19.174 19.000 0.319 0.000 1.174 30 A HN 0.731 nan 8.150 nan 0.000 0.525 31 D N -0.077 120.401 120.400 0.130 0.000 2.587 31 D HA 0.114 4.754 4.640 0.000 0.000 0.233 31 D C -0.586 175.743 176.300 0.048 0.000 1.213 31 D CA -0.190 53.890 54.000 0.133 0.000 0.827 31 D CB -0.191 40.682 40.800 0.121 0.000 1.006 31 D HN 0.291 nan 8.370 nan 0.000 0.490 32 E N 1.028 121.206 120.200 -0.038 0.000 2.417 32 E HA 0.134 4.484 4.350 0.000 0.000 0.261 32 E C 0.742 177.035 176.600 -0.511 0.000 1.000 32 E CA -0.147 56.139 56.400 -0.189 0.000 0.919 32 E CB 0.710 30.318 29.700 -0.153 0.000 0.955 32 E HN 0.312 nan 8.360 nan 0.000 0.455 33 S N 1.951 117.217 115.700 -0.724 0.000 2.606 33 S HA 0.038 4.508 4.470 0.000 0.000 0.257 33 S C 1.079 175.213 174.600 -0.777 0.000 1.327 33 S CA -0.146 57.246 58.200 -1.347 0.000 0.984 33 S CB 0.816 63.575 63.200 -0.735 0.000 0.941 33 S HN 0.511 nan 8.310 nan 0.000 0.576 34 T N 1.196 115.372 114.554 -0.630 0.000 2.684 34 T HA -0.022 4.328 4.350 0.000 0.000 0.267 34 T C 2.015 176.572 174.700 -0.237 0.000 1.036 34 T CA 1.679 63.598 62.100 -0.302 0.000 1.148 34 T CB -1.277 67.516 68.868 -0.125 0.000 0.863 34 T HN 0.868 nan 8.240 nan 0.000 0.436 35 G N 0.814 109.494 108.800 -0.200 0.000 2.422 35 G HA2 -0.160 3.800 3.960 0.000 0.000 0.218 35 G HA3 -0.160 3.800 3.960 0.000 0.000 0.218 35 G C 1.664 176.474 174.900 -0.149 0.000 1.140 35 G CA 1.264 46.281 45.100 -0.139 0.000 0.775 35 G HN 0.475 nan 8.290 nan 0.000 0.545 36 T N 0.697 115.133 114.554 -0.195 0.000 2.851 36 T HA 0.014 4.364 4.350 0.000 0.000 0.262 36 T C 2.234 176.823 174.700 -0.184 0.000 1.043 36 T CA 0.663 62.663 62.100 -0.166 0.000 1.140 36 T CB -0.002 68.764 68.868 -0.170 0.000 0.872 36 T HN 0.212 nan 8.240 nan 0.000 0.446 37 I N 0.941 121.347 120.570 -0.273 0.000 2.676 37 I HA -0.096 4.074 4.170 0.000 0.000 0.259 37 I C 2.499 178.385 176.117 -0.385 0.000 1.194 37 I CA 0.854 61.927 61.300 -0.378 0.000 1.473 37 I CB -0.087 37.591 38.000 -0.536 0.000 1.096 37 I HN 0.116 nan 8.210 nan 0.000 0.443 38 Q N 1.645 121.298 119.800 -0.246 0.000 2.045 38 Q HA -0.305 4.035 4.340 0.000 0.000 0.206 38 Q C 2.326 178.306 176.000 -0.034 0.000 0.991 38 Q CA 3.375 59.111 55.803 -0.113 0.000 0.851 38 Q CB -0.451 28.241 28.738 -0.076 0.000 0.911 38 Q HN 0.476 nan 8.270 nan 0.000 0.418 39 K N 0.723 121.092 120.400 -0.052 0.000 2.009 39 K HA -0.173 4.147 4.320 0.000 0.000 0.210 39 K C 2.006 178.616 176.600 0.016 0.000 1.049 39 K CA 1.816 58.092 56.287 -0.019 0.000 0.929 39 K CB -0.959 31.519 32.500 -0.036 0.000 0.714 39 K HN 0.302 nan 8.250 nan 0.000 0.440 40 R N -0.676 119.829 120.500 0.009 0.000 2.091 40 R HA -0.010 4.330 4.340 0.000 0.000 0.238 40 R C 2.209 178.632 176.300 0.204 0.000 1.136 40 R CA 1.410 57.553 56.100 0.071 0.000 0.959 40 R CB -0.905 29.423 30.300 0.046 0.000 0.856 40 R HN 0.495 nan 8.270 nan 0.000 0.437 41 F N 1.918 121.832 119.950 -0.060 0.000 2.234 41 F HA -0.097 4.430 4.527 0.000 0.000 0.299 41 F C 2.022 177.792 175.800 -0.050 0.000 1.087 41 F CA 0.504 58.473 58.000 -0.051 0.000 1.340 41 F CB -0.680 38.304 39.000 -0.027 0.000 1.031 41 F HN -0.012 nan 8.300 nan 0.000 0.500 42 D N 0.038 120.524 120.400 0.143 0.000 2.104 42 D HA -0.193 4.447 4.640 0.000 0.000 0.194 42 D C 2.221 178.534 176.300 0.022 0.000 0.994 42 D CA 1.589 55.623 54.000 0.056 0.000 0.830 42 D CB -0.963 39.857 40.800 0.033 0.000 0.959 42 D HN 0.391 nan 8.370 nan 0.000 0.452 43 N N 0.370 119.086 118.700 0.026 0.000 2.430 43 N HA -0.100 4.640 4.740 0.000 0.000 0.186 43 N C 1.777 177.278 175.510 -0.016 0.000 1.032 43 N CA 1.640 54.693 53.050 0.005 0.000 0.893 43 N CB -0.360 38.134 38.487 0.011 0.000 0.957 43 N HN 0.242 nan 8.380 nan 0.000 0.442 44 V N -5.086 114.809 119.914 -0.031 0.000 3.159 44 V HA 0.686 4.806 4.120 0.000 0.000 0.333 44 V C 1.288 177.303 176.094 -0.131 0.000 1.424 44 V CA 0.187 62.436 62.300 -0.085 0.000 1.125 44 V CB -0.433 31.323 31.823 -0.111 0.000 1.075 44 V HN 0.913 nan 8.190 nan 0.000 0.482 45 G N 0.549 109.294 108.800 -0.092 0.000 2.198 45 G HA2 -0.190 3.770 3.960 0.000 0.000 0.260 45 G HA3 -0.190 3.770 3.960 0.000 0.000 0.260 45 G C -0.037 174.775 174.900 -0.148 0.000 1.025 45 G CA 0.335 45.374 45.100 -0.101 0.000 0.769 45 G HN 0.924 nan 8.290 nan 0.000 0.507 46 V N 0.126 119.934 119.914 -0.177 0.000 2.513 46 V HA 0.440 4.560 4.120 0.000 0.000 0.299 46 V C 0.670 176.721 176.094 -0.072 0.000 1.035 46 V CA -0.968 61.170 62.300 -0.268 0.000 0.889 46 V CB 1.962 33.402 31.823 -0.638 0.000 0.988 46 V HN 0.394 nan 8.190 nan 0.000 0.440 47 E N 3.048 123.228 120.200 -0.034 0.000 2.344 47 E HA 0.043 4.393 4.350 0.000 0.000 0.270 47 E C -0.089 176.650 176.600 0.232 0.000 1.021 47 E CA -0.298 56.147 56.400 0.075 0.000 0.887 47 E CB 0.463 30.186 29.700 0.038 0.000 0.997 47 E HN 0.604 nan 8.360 nan 0.000 0.429 48 N N 3.615 122.469 118.700 0.257 0.000 2.971 48 N HA -0.011 4.729 4.740 0.000 0.000 0.294 48 N C -0.984 174.628 175.510 0.172 0.000 1.210 48 N CA -0.015 53.205 53.050 0.284 0.000 1.157 48 N CB -0.062 38.490 38.487 0.109 0.000 1.450 48 N HN 0.372 nan 8.380 nan 0.000 0.527 49 T N -2.101 112.577 114.554 0.206 0.000 2.944 49 T HA 0.246 4.596 4.350 0.000 0.000 0.284 49 T C 1.054 175.848 174.700 0.158 0.000 1.010 49 T CA -0.749 61.438 62.100 0.144 0.000 1.025 49 T CB 1.657 70.599 68.868 0.124 0.000 1.079 49 T HN 0.347 nan 8.240 nan 0.000 0.516 50 E N 0.506 120.777 120.200 0.117 0.000 2.106 50 E HA -0.129 4.221 4.350 0.000 0.000 0.192 50 E C 2.458 179.139 176.600 0.134 0.000 0.984 50 E CA 1.384 57.854 56.400 0.116 0.000 0.806 50 E CB -0.484 29.272 29.700 0.094 0.000 0.750 50 E HN 0.778 nan 8.360 nan 0.000 0.458 51 K N 0.997 121.474 120.400 0.129 0.000 2.097 51 K HA -0.163 4.157 4.320 0.000 0.000 0.206 51 K C 1.733 178.442 176.600 0.181 0.000 1.049 51 K CA 1.698 58.063 56.287 0.129 0.000 0.933 51 K CB -0.980 31.584 32.500 0.106 0.000 0.717 51 K HN 0.129 nan 8.250 nan 0.000 0.442 52 N N 0.081 118.928 118.700 0.245 0.000 2.216 52 N HA -0.068 4.672 4.740 0.000 0.000 0.183 52 N C 1.977 177.770 175.510 0.471 0.000 1.017 52 N CA 1.096 54.373 53.050 0.379 0.000 0.861 52 N CB -0.118 38.609 38.487 0.400 0.000 0.986 52 N HN 0.524 nan 8.380 nan 0.000 0.428 53 R N 0.621 121.364 120.500 0.406 0.000 2.081 53 R HA 0.037 4.377 4.340 0.000 0.000 0.235 53 R C 2.119 178.513 176.300 0.156 0.000 1.131 53 R CA 1.276 57.554 56.100 0.297 0.000 0.960 53 R CB -0.331 30.045 30.300 0.128 0.000 0.856 53 R HN 0.161 nan 8.270 nan 0.000 0.436 54 A N 1.299 124.188 122.820 0.116 0.000 1.898 54 A HA -0.212 4.108 4.320 0.000 0.000 0.216 54 A C 2.081 179.656 177.584 -0.015 0.000 1.181 54 A CA 1.431 53.495 52.037 0.045 0.000 0.620 54 A CB -0.407 18.632 19.000 0.065 0.000 0.819 54 A HN 0.413 nan 8.150 nan 0.000 0.442 55 E N -1.510 118.712 120.200 0.037 0.000 2.051 55 E HA -0.250 4.100 4.350 0.000 0.000 0.192 55 E C 1.897 178.354 176.600 -0.239 0.000 0.991 55 E CA 1.587 57.978 56.400 -0.015 0.000 0.799 55 E CB -0.368 29.421 29.700 0.149 0.000 0.748 55 E HN 0.678 nan 8.360 nan 0.000 0.449 56 Y N 1.135 121.159 120.300 -0.460 0.000 2.114 56 Y HA -0.160 4.390 4.550 0.000 0.000 0.284 56 Y C 2.272 177.825 175.900 -0.580 0.000 1.143 56 Y CA 1.950 59.541 58.100 -0.850 0.000 1.135 56 Y CB -0.291 37.749 38.460 -0.699 0.000 0.980 56 Y HN -0.080 nan 8.280 nan 0.000 0.499 57 R N 0.416 120.525 120.500 -0.651 0.000 2.096 57 R HA -0.134 4.206 4.340 0.000 0.000 0.235 57 R C 2.793 178.435 176.300 -1.096 0.000 1.127 57 R CA 1.521 57.009 56.100 -1.020 0.000 0.968 57 R CB -0.786 29.111 30.300 -0.671 0.000 0.861 57 R HN 0.556 nan 8.270 nan 0.000 0.440 58 S N -0.092 115.281 115.700 -0.545 0.000 2.402 58 S HA -0.084 4.386 4.470 0.000 0.000 0.229 58 S C 1.974 176.398 174.600 -0.293 0.000 1.021 58 S CA 0.950 58.968 58.200 -0.302 0.000 0.974 58 S CB -0.339 62.784 63.200 -0.128 0.000 0.800 58 S HN 0.253 nan 8.310 nan 0.000 0.484 59 I N 1.408 121.739 120.570 -0.399 0.000 2.202 59 I HA -0.131 4.040 4.170 0.000 0.000 0.242 59 I C 2.448 178.375 176.117 -0.317 0.000 1.091 59 I CA 1.097 62.204 61.300 -0.322 0.000 1.368 59 I CB -0.435 37.330 38.000 -0.393 0.000 1.058 59 I HN 0.285 nan 8.210 nan 0.000 0.410 60 L N -0.128 120.770 121.223 -0.543 0.000 2.012 60 L HA -0.230 4.110 4.340 0.000 0.000 0.210 60 L C 2.185 179.038 176.870 -0.028 0.000 1.073 60 L CA 1.454 56.073 54.840 -0.368 0.000 0.748 60 L CB -0.641 41.057 42.059 -0.602 0.000 0.891 60 L HN 0.199 nan 8.230 nan 0.000 0.431 61 F N -0.477 119.392 119.950 -0.136 0.000 2.811 61 F HA 0.007 4.534 4.527 0.000 0.000 0.301 61 F C 2.118 177.886 175.800 -0.054 0.000 1.151 61 F CA 0.515 58.468 58.000 -0.078 0.000 1.412 61 F CB -1.371 37.583 39.000 -0.077 0.000 1.113 61 F HN 0.134 nan 8.300 nan 0.000 0.579 62 T N -4.329 110.278 114.554 0.088 0.000 3.129 62 T HA 0.107 4.457 4.350 0.000 0.000 0.267 62 T C 0.630 175.352 174.700 0.036 0.000 1.018 62 T CA -0.107 62.022 62.100 0.049 0.000 0.903 62 T CB -0.721 68.158 68.868 0.017 0.000 1.067 62 T HN -0.095 nan 8.240 nan 0.000 0.549 63 T N 3.644 118.226 114.554 0.047 0.000 2.784 63 T HA 0.454 4.804 4.350 0.000 0.000 0.291 63 T C 0.533 175.264 174.700 0.051 0.000 0.942 63 T CA -0.273 61.855 62.100 0.047 0.000 1.161 63 T CB 0.294 69.199 68.868 0.062 0.000 0.885 63 T HN 0.690 nan 8.240 nan 0.000 0.534 64 K N 1.838 122.262 120.400 0.041 0.000 2.416 64 K HA 0.479 4.799 4.320 0.000 0.000 0.283 64 K C 1.459 178.077 176.600 0.030 0.000 1.037 64 K CA -0.074 56.232 56.287 0.031 0.000 0.995 64 K CB -0.680 31.836 32.500 0.026 0.000 0.938 64 K HN 1.263 nan 8.250 nan 0.000 0.475 65 G N 1.075 109.881 108.800 0.010 0.000 2.179 65 G HA2 -0.217 3.743 3.960 0.000 0.000 0.260 65 G HA3 -0.217 3.743 3.960 0.000 0.000 0.260 65 G C 1.025 175.904 174.900 -0.034 0.000 0.977 65 G CA 0.605 45.689 45.100 -0.027 0.000 0.641 65 G HN 1.214 nan 8.290 nan 0.000 0.533 66 L N 1.399 122.643 121.223 0.034 0.000 2.081 66 L HA 0.174 4.514 4.340 0.000 0.000 0.212 66 L C 2.697 179.598 176.870 0.052 0.000 1.080 66 L CA 3.211 58.104 54.840 0.088 0.000 0.754 66 L CB -0.727 41.400 42.059 0.113 0.000 0.893 66 L HN 0.400 nan 8.230 nan 0.000 0.433 67 G N -1.217 107.588 108.800 0.009 0.000 2.498 67 G HA2 -0.243 3.717 3.960 0.000 0.000 0.219 67 G HA3 -0.243 3.717 3.960 0.000 0.000 0.219 67 G C 1.608 176.465 174.900 -0.071 0.000 1.119 67 G CA 0.659 45.760 45.100 0.001 0.000 0.766 67 G HN 0.437 nan 8.290 nan 0.000 0.552 68 K N -0.859 119.419 120.400 -0.203 0.000 2.211 68 K HA -0.048 4.272 4.320 0.000 0.000 0.203 68 K C 1.553 177.935 176.600 -0.364 0.000 1.050 68 K CA 1.003 57.061 56.287 -0.381 0.000 0.945 68 K CB -0.084 32.005 32.500 -0.686 0.000 0.732 68 K HN 0.474 nan 8.250 nan 0.000 0.451 69 Y N -0.497 119.831 120.300 0.047 0.000 2.483 69 Y HA 0.229 4.779 4.550 0.000 0.000 0.258 69 Y C 0.463 176.425 175.900 0.103 0.000 1.083 69 Y CA -0.562 57.592 58.100 0.090 0.000 1.283 69 Y CB 0.830 39.362 38.460 0.121 0.000 1.178 69 Y HN -0.165 nan 8.280 nan 0.000 0.515 70 I N 0.738 121.411 120.570 0.171 0.000 2.389 70 I HA 0.187 4.357 4.170 0.000 0.000 0.288 70 I C 1.018 177.132 176.117 -0.004 0.000 0.999 70 I CA -0.368 60.988 61.300 0.094 0.000 1.129 70 I CB 1.561 39.650 38.000 0.149 0.000 1.288 70 I HN 0.025 nan 8.210 nan 0.000 0.444 71 S N 3.536 119.171 115.700 -0.109 0.000 2.483 71 S HA 0.321 4.791 4.470 0.000 0.000 0.221 71 S C 0.772 175.399 174.600 0.045 0.000 1.030 71 S CA 0.077 58.193 58.200 -0.140 0.000 0.925 71 S CB 0.698 63.641 63.200 -0.428 0.000 0.795 71 S HN 0.732 nan 8.310 nan 0.000 0.511 72 G N -0.433 108.358 108.800 -0.014 0.000 2.696 72 G HA2 0.523 4.483 3.960 0.000 0.000 0.295 72 G HA3 0.523 4.483 3.960 0.000 0.000 0.295 72 G C -1.815 173.209 174.900 0.207 0.000 1.398 72 G CA -0.594 44.580 45.100 0.123 0.000 0.920 72 G HN 0.391 nan 8.290 nan 0.000 0.492 73 C N 2.767 122.241 119.300 0.289 0.000 2.381 73 C HA 0.656 5.116 4.460 0.000 0.000 0.328 73 C C -0.062 174.973 174.990 0.075 0.000 1.190 73 C CA -0.843 58.259 59.018 0.141 0.000 1.369 73 C CB -0.824 26.862 27.740 -0.090 0.000 2.029 73 C HN 0.599 nan 8.230 nan 0.000 0.448 74 I N 7.059 127.710 120.570 0.135 0.000 2.416 74 I HA 0.298 4.468 4.170 0.000 0.000 0.288 74 I C 0.010 176.122 176.117 -0.008 0.000 1.051 74 I CA 0.240 61.531 61.300 -0.015 0.000 1.375 74 I CB 0.486 38.545 38.000 0.098 0.000 1.407 74 I HN 0.468 nan 8.210 nan 0.000 0.516 75 L N 5.623 126.783 121.223 -0.104 0.000 2.334 75 L HA 0.492 4.832 4.340 0.000 0.000 0.270 75 L C -0.219 176.659 176.870 0.014 0.000 1.018 75 L CA -0.772 54.057 54.840 -0.018 0.000 0.811 75 L CB 1.437 43.435 42.059 -0.101 0.000 1.271 75 L HN 0.389 nan 8.230 nan 0.000 0.443 76 F N 0.843 120.756 119.950 -0.062 0.000 2.410 76 F HA 0.081 4.609 4.527 0.000 0.000 0.334 76 F C 1.526 177.278 175.800 -0.079 0.000 1.134 76 F CA -0.011 57.950 58.000 -0.066 0.000 1.227 76 F CB 0.827 39.812 39.000 -0.025 0.000 1.194 76 F HN 0.662 nan 8.300 nan 0.000 0.571 77 E N 2.341 122.069 120.200 -0.787 0.000 2.086 77 E HA -0.344 4.006 4.350 0.000 0.000 0.200 77 E C 1.926 178.439 176.600 -0.145 0.000 1.012 77 E CA 2.020 58.137 56.400 -0.473 0.000 0.812 77 E CB -0.217 29.218 29.700 -0.441 0.000 0.743 77 E HN 0.879 nan 8.360 nan 0.000 0.453 78 E N -0.653 119.437 120.200 -0.183 0.000 2.070 78 E HA -0.229 4.121 4.350 0.000 0.000 0.197 78 E C 1.868 178.556 176.600 0.146 0.000 1.004 78 E CA 2.172 58.637 56.400 0.108 0.000 0.805 78 E CB -0.103 29.755 29.700 0.264 0.000 0.744 78 E HN 0.273 nan 8.360 nan 0.000 0.451 79 T N 1.453 116.084 114.554 0.129 0.000 2.821 79 T HA -0.131 4.219 4.350 0.000 0.000 0.267 79 T C 1.795 176.499 174.700 0.007 0.000 1.046 79 T CA 0.973 63.140 62.100 0.112 0.000 1.139 79 T CB -0.295 68.674 68.868 0.169 0.000 0.871 79 T HN 0.140 nan 8.240 nan 0.000 0.454 80 L N 0.579 121.722 121.223 -0.133 0.000 2.081 80 L HA 0.004 4.344 4.340 0.000 0.000 0.212 80 L C 1.189 177.748 176.870 -0.519 0.000 1.080 80 L CA 1.758 56.361 54.840 -0.394 0.000 0.754 80 L CB -0.655 41.032 42.059 -0.620 0.000 0.893 80 L HN 0.218 nan 8.230 nan 0.000 0.433 81 F N -1.296 118.645 119.950 -0.015 0.000 2.664 81 F HA 0.307 4.834 4.527 0.000 0.000 0.303 81 F C 1.259 177.070 175.800 0.019 0.000 1.092 81 F CA -0.293 57.711 58.000 0.006 0.000 1.305 81 F CB -0.264 38.743 39.000 0.011 0.000 1.054 81 F HN 0.138 nan 8.300 nan 0.000 0.565 82 Q N 0.705 120.586 119.800 0.135 0.000 2.212 82 Q HA 0.417 4.757 4.340 0.000 0.000 0.238 82 Q C -0.764 175.286 176.000 0.084 0.000 0.955 82 Q CA -0.678 55.195 55.803 0.117 0.000 0.906 82 Q CB 1.101 29.907 28.738 0.113 0.000 1.215 82 Q HN 0.110 nan 8.270 nan 0.000 0.478 83 Q N 0.540 120.386 119.800 0.077 0.000 2.274 83 Q HA 0.589 4.929 4.340 0.000 0.000 0.260 83 Q C -0.974 175.060 176.000 0.056 0.000 0.974 83 Q CA -0.349 55.490 55.803 0.061 0.000 0.876 83 Q CB 2.043 30.814 28.738 0.054 0.000 1.297 83 Q HN 0.715 nan 8.270 nan 0.000 0.446 84 A N 2.892 125.741 122.820 0.049 0.000 2.366 84 A HA 0.285 4.605 4.320 0.000 0.000 0.250 84 A C -1.402 176.203 177.584 0.034 0.000 1.099 84 A CA -0.875 51.182 52.037 0.033 0.000 0.794 84 A CB -0.518 18.499 19.000 0.028 0.000 1.056 84 A HN 0.673 nan 8.150 nan 0.000 0.499 85 P HA -0.182 nan 4.420 nan 0.000 0.217 85 P C 0.791 178.111 177.300 0.033 0.000 1.148 85 P CA 1.777 64.899 63.100 0.037 0.000 0.834 85 P CB -0.117 31.607 31.700 0.040 0.000 0.783 86 N N -1.403 117.314 118.700 0.029 0.000 2.461 86 N HA 0.044 4.784 4.740 0.000 0.000 0.188 86 N C 1.293 176.819 175.510 0.026 0.000 1.134 86 N CA 0.940 54.005 53.050 0.026 0.000 0.878 86 N CB -0.856 37.645 38.487 0.023 0.000 0.972 86 N HN 0.225 nan 8.380 nan 0.000 0.456 87 G N -0.563 108.255 108.800 0.030 0.000 2.217 87 G HA2 -0.303 3.657 3.960 0.000 0.000 0.246 87 G HA3 -0.303 3.657 3.960 0.000 0.000 0.246 87 G C -0.200 174.718 174.900 0.030 0.000 0.990 87 G CA 0.108 45.226 45.100 0.031 0.000 0.627 87 G HN 0.498 nan 8.290 nan 0.000 0.522 88 Q N 0.960 120.777 119.800 0.027 0.000 2.361 88 Q HA 0.217 4.557 4.340 0.000 0.000 0.276 88 Q C 0.035 176.053 176.000 0.031 0.000 1.022 88 Q CA -0.134 55.684 55.803 0.025 0.000 0.898 88 Q CB 0.302 29.054 28.738 0.023 0.000 1.246 88 Q HN 0.395 nan 8.270 nan 0.000 0.410 89 N N 2.327 121.040 118.700 0.022 0.000 2.513 89 N HA -0.011 4.729 4.740 0.000 0.000 0.268 89 N C 0.984 176.506 175.510 0.021 0.000 1.180 89 N CA 0.088 53.150 53.050 0.019 0.000 0.948 89 N CB 0.619 39.105 38.487 -0.002 0.000 1.083 89 N HN 0.536 nan 8.380 nan 0.000 0.455 90 M N 1.271 120.896 119.600 0.042 0.000 2.106 90 M HA -0.134 4.346 4.480 0.000 0.000 0.259 90 M C 1.845 178.129 176.300 -0.027 0.000 1.068 90 M CA 1.096 56.450 55.300 0.090 0.000 1.100 90 M CB -0.743 31.955 32.600 0.163 0.000 1.351 90 M HN 0.310 nan 8.290 nan 0.000 0.404 91 V N 0.908 120.766 119.914 -0.093 0.000 2.392 91 V HA -0.276 3.844 4.120 0.000 0.000 0.249 91 V C 1.926 177.950 176.094 -0.118 0.000 1.059 91 V CA 1.910 64.118 62.300 -0.153 0.000 1.051 91 V CB -0.708 31.009 31.823 -0.177 0.000 0.658 91 V HN 0.375 nan 8.190 nan 0.000 0.455 92 D N -0.293 120.065 120.400 -0.071 0.000 2.183 92 D HA -0.074 4.566 4.640 0.000 0.000 0.203 92 D C 2.177 178.453 176.300 -0.039 0.000 0.969 92 D CA 0.873 54.842 54.000 -0.052 0.000 0.842 92 D CB -0.135 40.647 40.800 -0.031 0.000 0.957 92 D HN 0.346 nan 8.370 nan 0.000 0.484 93 L N 0.378 121.590 121.223 -0.017 0.000 2.012 93 L HA -0.173 4.167 4.340 0.000 0.000 0.210 93 L C 2.570 179.417 176.870 -0.038 0.000 1.073 93 L CA 0.891 55.737 54.840 0.010 0.000 0.748 93 L CB -0.475 41.640 42.059 0.093 0.000 0.891 93 L HN 0.052 nan 8.230 nan 0.000 0.431 94 L N -0.743 120.403 121.223 -0.127 0.000 2.056 94 L HA -0.189 4.151 4.340 0.000 0.000 0.207 94 L C 2.826 179.634 176.870 -0.102 0.000 1.078 94 L CA 1.174 55.907 54.840 -0.178 0.000 0.749 94 L CB -0.481 41.390 42.059 -0.313 0.000 0.901 94 L HN 0.192 nan 8.230 nan 0.000 0.433 95 R N 0.044 120.486 120.500 -0.096 0.000 2.091 95 R HA -0.162 4.178 4.340 0.000 0.000 0.238 95 R C 2.424 178.694 176.300 -0.051 0.000 1.136 95 R CA 1.418 57.471 56.100 -0.078 0.000 0.959 95 R CB -0.553 29.698 30.300 -0.081 0.000 0.856 95 R HN 0.358 nan 8.270 nan 0.000 0.437 96 A N 1.157 123.954 122.820 -0.038 0.000 2.019 96 A HA -0.152 4.168 4.320 0.000 0.000 0.219 96 A C 1.676 179.254 177.584 -0.011 0.000 1.164 96 A CA 1.259 53.284 52.037 -0.020 0.000 0.644 96 A CB -0.171 18.823 19.000 -0.009 0.000 0.805 96 A HN 0.217 nan 8.150 nan 0.000 0.449 97 E N -1.269 118.924 120.200 -0.011 0.000 2.481 97 E HA 0.114 4.464 4.350 0.000 0.000 0.195 97 E C 1.177 177.784 176.600 0.012 0.000 1.047 97 E CA 0.615 57.017 56.400 0.003 0.000 0.867 97 E CB -0.177 29.528 29.700 0.009 0.000 0.858 97 E HN 0.789 nan 8.360 nan 0.000 0.513 98 G N 1.980 110.783 108.800 0.006 0.000 2.160 98 G HA2 -0.276 3.684 3.960 0.000 0.000 0.244 98 G HA3 -0.276 3.684 3.960 0.000 0.000 0.244 98 G C 0.175 175.135 174.900 0.099 0.000 1.022 98 G CA 0.208 45.330 45.100 0.036 0.000 0.741 98 G HN 0.226 nan 8.290 nan 0.000 0.508 99 I N 0.512 121.111 120.570 0.048 0.000 2.404 99 I HA 0.401 4.571 4.170 0.000 0.000 0.293 99 I C 0.861 177.004 176.117 0.043 0.000 0.992 99 I CA -1.051 60.300 61.300 0.084 0.000 1.149 99 I CB 1.549 39.560 38.000 0.018 0.000 1.315 99 I HN -0.070 nan 8.210 nan 0.000 0.446 100 L N 7.917 129.220 121.223 0.134 0.000 2.410 100 L HA 0.269 4.609 4.340 0.000 0.000 0.273 100 L C -2.211 174.742 176.870 0.139 0.000 1.152 100 L CA -1.522 53.385 54.840 0.111 0.000 0.855 100 L CB 0.374 42.562 42.059 0.215 0.000 1.129 100 L HN 0.235 nan 8.230 nan 0.000 0.463 101 P HA 0.260 nan 4.420 nan 0.000 0.279 101 P C -0.377 176.688 177.300 -0.391 0.000 1.239 101 P CA -0.250 62.741 63.100 -0.181 0.000 0.789 101 P CB 1.353 32.903 31.700 -0.250 0.000 0.933 102 G N 1.209 109.531 108.800 -0.796 0.000 2.714 102 G HA2 0.709 4.669 3.960 0.000 0.000 0.292 102 G HA3 0.709 4.669 3.960 0.000 0.000 0.292 102 G C -1.796 172.663 174.900 -0.735 0.000 1.308 102 G CA -0.553 43.658 45.100 -1.482 0.000 0.964 102 G HN 0.485 nan 8.290 nan 0.000 0.484 103 I N -0.400 119.826 120.570 -0.574 0.000 2.644 103 I HA 0.418 4.588 4.170 0.000 0.000 0.291 103 I C -0.391 175.606 176.117 -0.201 0.000 1.180 103 I CA -1.161 59.900 61.300 -0.399 0.000 1.040 103 I CB 2.113 39.775 38.000 -0.563 0.000 1.255 103 I HN 0.395 nan 8.210 nan 0.000 0.422 104 K N 6.315 126.635 120.400 -0.135 0.000 2.339 104 K HA 0.347 4.667 4.320 0.000 0.000 0.286 104 K C 0.324 176.925 176.600 0.001 0.000 1.050 104 K CA 0.163 56.441 56.287 -0.015 0.000 0.956 104 K CB 0.883 33.410 32.500 0.046 0.000 0.990 104 K HN 0.629 nan 8.250 nan 0.000 0.475 105 V N 0.245 120.233 119.914 0.124 0.000 3.477 105 V HA 0.102 4.222 4.120 0.000 0.000 0.297 105 V C 0.095 176.308 176.094 0.198 0.000 1.433 105 V CA -0.053 62.402 62.300 0.257 0.000 1.052 105 V CB -0.408 31.683 31.823 0.447 0.000 0.895 105 V HN 0.800 nan 8.190 nan 0.000 0.438 106 D N 0.577 120.935 120.400 -0.070 0.000 2.344 106 D HA 0.257 4.897 4.640 0.000 0.000 0.244 106 D C 0.317 176.446 176.300 -0.284 0.000 1.134 106 D CA -0.377 53.294 54.000 -0.548 0.000 0.930 106 D CB 0.961 41.016 40.800 -1.243 0.000 1.175 106 D HN 0.199 nan 8.370 nan 0.000 0.437 107 K N 0.575 120.790 120.400 -0.307 0.000 2.593 107 K HA 0.419 4.739 4.320 0.000 0.000 0.208 107 K C 0.193 176.705 176.600 -0.147 0.000 1.051 107 K CA -0.232 55.974 56.287 -0.134 0.000 1.111 107 K CB 0.599 33.063 32.500 -0.061 0.000 0.849 107 K HN 0.727 nan 8.250 nan 0.000 0.479 108 G N 1.064 109.727 108.800 -0.229 0.000 2.655 108 G HA2 -0.209 3.751 3.960 0.000 0.000 0.680 108 G HA3 -0.209 3.751 3.960 0.000 0.000 0.680 108 G C -0.977 173.819 174.900 -0.173 0.000 1.302 108 G CA -1.089 43.908 45.100 -0.172 0.000 0.872 108 G HN 0.085 nan 8.290 nan 0.000 0.540 109 L N -0.076 121.076 121.223 -0.117 0.000 2.322 109 L HA 0.789 5.129 4.340 0.000 0.000 0.279 109 L C 0.884 177.723 176.870 -0.052 0.000 1.036 109 L CA -1.096 53.691 54.840 -0.088 0.000 0.807 109 L CB 1.515 43.532 42.059 -0.071 0.000 1.226 109 L HN 1.095 nan 8.230 nan 0.000 0.433 110 V N -1.569 118.325 119.914 -0.034 0.000 3.040 110 V HA 0.672 4.792 4.120 0.000 0.000 0.312 110 V C 0.011 176.100 176.094 -0.008 0.000 1.115 110 V CA -0.750 61.540 62.300 -0.017 0.000 0.998 110 V CB 1.753 33.571 31.823 -0.008 0.000 1.042 110 V HN 0.808 nan 8.190 nan 0.000 0.433 111 T N 0.672 115.224 114.554 -0.004 0.000 2.907 111 T HA 0.634 4.984 4.350 0.000 0.000 0.298 111 T C 0.054 174.757 174.700 0.005 0.000 1.017 111 T CA -0.346 61.754 62.100 -0.000 0.000 1.118 111 T CB 0.459 69.326 68.868 -0.001 0.000 0.948 111 T HN 0.676 nan 8.240 nan 0.000 0.531 112 I N 4.249 124.824 120.570 0.007 0.000 2.416 112 I HA 0.245 4.415 4.170 0.000 0.000 0.288 112 I C -2.026 174.096 176.117 0.007 0.000 1.051 112 I CA -2.473 58.833 61.300 0.010 0.000 1.375 112 I CB 0.606 38.613 38.000 0.012 0.000 1.407 112 I HN 0.418 nan 8.210 nan 0.000 0.516 113 P HA 0.018 nan 4.420 nan 0.000 0.267 113 P C -0.208 177.095 177.300 0.004 0.000 1.200 113 P CA 0.170 63.273 63.100 0.005 0.000 0.772 113 P CB 0.268 31.970 31.700 0.005 0.000 0.855 114 N N -1.581 117.122 118.700 0.004 0.000 2.741 114 N HA -0.126 4.614 4.740 0.000 0.000 0.250 114 N C -0.037 175.476 175.510 0.004 0.000 1.115 114 N CA 1.571 54.623 53.050 0.004 0.000 0.724 114 N CB -1.818 36.670 38.487 0.003 0.000 1.090 114 N HN 0.645 nan 8.380 nan 0.000 0.558 115 T N -3.954 110.603 114.554 0.005 0.000 2.940 115 T HA 0.434 4.784 4.350 0.000 0.000 0.288 115 T C -0.164 174.538 174.700 0.004 0.000 1.045 115 T CA -0.836 61.267 62.100 0.005 0.000 1.018 115 T CB 2.471 71.343 68.868 0.006 0.000 1.151 115 T HN -0.027 nan 8.240 nan 0.000 0.529 116 D N 1.185 121.588 120.400 0.005 0.000 2.558 116 D HA 0.180 4.820 4.640 0.000 0.000 0.221 116 D C 0.041 176.344 176.300 0.004 0.000 1.143 116 D CA -0.008 53.995 54.000 0.005 0.000 1.010 116 D CB -0.534 40.269 40.800 0.006 0.000 1.068 116 D HN 0.540 nan 8.370 nan 0.000 0.511 117 E N 0.810 121.012 120.200 0.003 0.000 2.586 117 E HA -0.241 4.109 4.350 0.000 0.000 0.259 117 E C -0.489 176.112 176.600 0.002 0.000 1.107 117 E CA 0.697 57.099 56.400 0.002 0.000 0.754 117 E CB -1.431 28.270 29.700 0.002 0.000 1.335 117 E HN 0.728 nan 8.360 nan 0.000 0.411 118 E N -0.376 119.826 120.200 0.003 0.000 2.318 118 E HA 0.461 4.811 4.350 0.000 0.000 0.265 118 E C 0.552 177.155 176.600 0.004 0.000 1.069 118 E CA -0.309 56.093 56.400 0.004 0.000 0.893 118 E CB 1.578 31.282 29.700 0.006 0.000 1.076 118 E HN 0.131 nan 8.360 nan 0.000 0.414 119 V N -1.590 118.326 119.914 0.005 0.000 3.046 119 V HA 0.722 4.842 4.120 0.000 0.000 0.316 119 V C -0.458 175.645 176.094 0.014 0.000 1.104 119 V CA -0.806 61.495 62.300 0.003 0.000 1.006 119 V CB 1.915 33.732 31.823 -0.010 0.000 1.058 119 V HN 0.544 nan 8.190 nan 0.000 0.440 120 S N 0.684 116.393 115.700 0.015 0.000 2.536 120 S HA 0.721 5.191 4.470 0.000 0.000 0.298 120 S C -0.234 174.373 174.600 0.011 0.000 1.083 120 S CA -0.333 57.891 58.200 0.040 0.000 0.995 120 S CB 1.771 65.001 63.200 0.049 0.000 1.058 120 S HN 1.057 nan 8.310 nan 0.000 0.488 121 T N 3.387 117.963 114.554 0.037 0.000 2.837 121 T HA 0.537 4.887 4.350 0.000 0.000 0.285 121 T C 0.271 174.948 174.700 -0.039 0.000 0.984 121 T CA -0.535 61.492 62.100 -0.121 0.000 1.049 121 T CB 1.125 69.810 68.868 -0.304 0.000 0.947 121 T HN 0.805 nan 8.240 nan 0.000 0.472 122 T N -0.734 113.710 114.554 -0.183 0.000 2.944 122 T HA 0.707 5.057 4.350 0.000 0.000 0.284 122 T C 1.017 175.631 174.700 -0.144 0.000 1.010 122 T CA -0.027 62.046 62.100 -0.046 0.000 1.025 122 T CB 1.530 70.375 68.868 -0.038 0.000 1.079 122 T HN 0.925 nan 8.240 nan 0.000 0.516 123 G N -0.033 108.852 108.800 0.142 0.000 2.370 123 G HA2 -0.143 3.817 3.960 0.000 0.000 0.174 123 G HA3 -0.143 3.817 3.960 0.000 0.000 0.174 123 G C 0.699 175.861 174.900 0.436 0.000 1.002 123 G CA 0.009 45.243 45.100 0.222 0.000 0.730 123 G HN 0.701 nan 8.290 nan 0.000 0.497 124 L N 0.868 122.355 121.223 0.440 0.000 2.201 124 L HA 0.128 4.468 4.340 0.000 0.000 0.212 124 L C 0.574 177.535 176.870 0.152 0.000 1.105 124 L CA 0.687 55.678 54.840 0.252 0.000 0.775 124 L CB -0.340 41.818 42.059 0.164 0.000 0.913 124 L HN 0.102 nan 8.230 nan 0.000 0.440 125 D N 1.064 121.542 120.400 0.131 0.000 2.401 125 D HA 0.222 4.862 4.640 0.000 0.000 0.254 125 D C 1.218 177.559 176.300 0.068 0.000 1.192 125 D CA 1.104 55.153 54.000 0.081 0.000 0.885 125 D CB 0.959 41.798 40.800 0.065 0.000 1.147 125 D HN 0.289 nan 8.370 nan 0.000 0.478 126 G N 1.940 110.765 108.800 0.042 0.000 2.155 126 G HA2 -0.341 3.619 3.960 0.000 0.000 0.257 126 G HA3 -0.341 3.619 3.960 0.000 0.000 0.257 126 G C 0.977 175.890 174.900 0.022 0.000 0.983 126 G CA 0.470 45.581 45.100 0.019 0.000 0.676 126 G HN 0.502 nan 8.290 nan 0.000 0.528 127 L N 0.660 121.919 121.223 0.060 0.000 2.046 127 L HA 0.335 4.675 4.340 0.000 0.000 0.208 127 L C 2.964 179.849 176.870 0.025 0.000 1.077 127 L CA 3.132 58.022 54.840 0.084 0.000 0.747 127 L CB -0.930 41.211 42.059 0.137 0.000 0.896 127 L HN 0.673 nan 8.230 nan 0.000 0.432 128 A N -0.703 122.117 122.820 -0.001 0.000 1.883 128 A HA -0.238 4.082 4.320 0.000 0.000 0.217 128 A C 2.119 179.674 177.584 -0.049 0.000 1.186 128 A CA 1.931 53.952 52.037 -0.027 0.000 0.624 128 A CB -0.667 18.314 19.000 -0.033 0.000 0.822 128 A HN 0.529 nan 8.150 nan 0.000 0.444 129 E N -0.243 119.924 120.200 -0.056 0.000 2.106 129 E HA -0.113 4.237 4.350 0.000 0.000 0.192 129 E C 2.228 178.735 176.600 -0.154 0.000 0.984 129 E CA 1.113 57.464 56.400 -0.082 0.000 0.806 129 E CB -0.225 29.436 29.700 -0.066 0.000 0.750 129 E HN 0.571 nan 8.360 nan 0.000 0.458 130 R N -0.143 120.239 120.500 -0.197 0.000 2.073 130 R HA -0.108 4.233 4.340 0.000 0.000 0.234 130 R C 2.370 178.338 176.300 -0.553 0.000 1.134 130 R CA 1.478 57.290 56.100 -0.480 0.000 0.952 130 R CB -0.765 29.317 30.300 -0.363 0.000 0.850 130 R HN 0.273 nan 8.270 nan 0.000 0.433 131 C N 0.788 119.993 119.300 -0.159 0.000 2.425 131 C HA -0.108 4.352 4.460 0.000 0.000 0.277 131 C C 2.620 177.628 174.990 0.030 0.000 1.280 131 C CA 0.720 59.752 59.018 0.023 0.000 1.744 131 C CB -0.823 26.951 27.740 0.057 0.000 1.989 131 C HN 0.521 nan 8.230 nan 0.000 0.491 132 Q N 0.749 120.527 119.800 -0.036 0.000 2.050 132 Q HA -0.250 4.090 4.340 0.000 0.000 0.202 132 Q C 2.290 178.323 176.000 0.056 0.000 0.980 132 Q CA 1.863 57.665 55.803 -0.001 0.000 0.840 132 Q CB -0.231 28.483 28.738 -0.039 0.000 0.898 132 Q HN 0.690 nan 8.270 nan 0.000 0.424 133 K N -0.193 120.186 120.400 -0.035 0.000 2.057 133 K HA -0.186 4.134 4.320 0.000 0.000 0.207 133 K C 1.693 178.417 176.600 0.206 0.000 1.049 133 K CA 1.273 57.582 56.287 0.036 0.000 0.931 133 K CB -0.036 32.416 32.500 -0.080 0.000 0.714 133 K HN 0.138 nan 8.250 nan 0.000 0.440 134 Y N -0.524 119.870 120.300 0.155 0.000 2.200 134 Y HA -0.160 4.390 4.550 0.000 0.000 0.290 134 Y C 2.238 178.151 175.900 0.022 0.000 1.137 134 Y CA 0.744 58.883 58.100 0.065 0.000 1.163 134 Y CB -1.196 37.283 38.460 0.032 0.000 0.988 134 Y HN 0.158 nan 8.280 nan 0.000 0.518 135 Y N 1.498 121.869 120.300 0.118 0.000 2.128 135 Y HA -0.291 4.260 4.550 0.000 0.000 0.284 135 Y C 2.089 178.003 175.900 0.024 0.000 1.154 135 Y CA 1.897 60.023 58.100 0.044 0.000 1.149 135 Y CB -0.446 38.031 38.460 0.028 0.000 0.976 135 Y HN 0.046 nan 8.280 nan 0.000 0.505 136 N N 0.320 119.159 118.700 0.231 0.000 2.205 136 N HA -0.157 4.583 4.740 0.000 0.000 0.186 136 N C 1.701 177.228 175.510 0.028 0.000 1.015 136 N CA 1.355 54.486 53.050 0.134 0.000 0.862 136 N CB -0.645 37.933 38.487 0.151 0.000 0.986 136 N HN 0.504 nan 8.380 nan 0.000 0.429 137 A N -0.593 122.241 122.820 0.023 0.000 2.206 137 A HA 0.393 4.713 4.320 0.000 0.000 0.211 137 A C 1.568 179.043 177.584 -0.180 0.000 1.158 137 A CA 1.137 53.126 52.037 -0.079 0.000 0.761 137 A CB -0.147 18.711 19.000 -0.236 0.000 0.801 137 A HN 0.362 nan 8.150 nan 0.000 0.473 138 G N -2.433 106.242 108.800 -0.210 0.000 2.229 138 G HA2 0.184 4.144 3.960 0.000 0.000 0.189 138 G HA3 0.184 4.144 3.960 0.000 0.000 0.189 138 G C 0.426 175.160 174.900 -0.277 0.000 1.000 138 G CA 0.010 44.953 45.100 -0.261 0.000 0.663 138 G HN 1.438 nan 8.290 nan 0.000 0.493 139 A N 0.230 122.904 122.820 -0.243 0.000 2.462 139 A HA 0.703 5.023 4.320 0.000 0.000 0.243 139 A C 1.273 178.760 177.584 -0.161 0.000 1.076 139 A CA 0.543 52.451 52.037 -0.215 0.000 0.773 139 A CB 0.332 19.226 19.000 -0.177 0.000 1.010 139 A HN 0.264 nan 8.150 nan 0.000 0.493 140 R N 0.352 120.806 120.500 -0.076 0.000 2.531 140 R HA 0.208 4.548 4.340 0.000 0.000 0.316 140 R C -0.794 175.651 176.300 0.242 0.000 0.955 140 R CA 0.341 56.486 56.100 0.074 0.000 1.120 140 R CB -0.071 30.261 30.300 0.053 0.000 1.361 140 R HN 0.783 nan 8.270 nan 0.000 0.534 141 F N -1.527 118.441 119.950 0.030 0.000 2.643 141 F HA 0.889 5.416 4.527 0.000 0.000 0.314 141 F C -1.220 174.627 175.800 0.077 0.000 1.096 141 F CA -1.629 56.402 58.000 0.053 0.000 0.953 141 F CB 1.301 40.324 39.000 0.039 0.000 1.345 141 F HN -0.140 nan 8.300 nan 0.000 0.468 142 A N 1.917 124.877 122.820 0.232 0.000 2.479 142 A HA 0.810 5.130 4.320 0.000 0.000 0.296 142 A C -1.577 176.223 177.584 0.359 0.000 1.121 142 A CA -0.969 51.190 52.037 0.203 0.000 0.743 142 A CB 2.137 21.328 19.000 0.319 0.000 1.323 142 A HN 0.873 nan 8.150 nan 0.000 0.415 143 K N 0.784 121.356 120.400 0.286 0.000 2.464 143 K HA 0.445 4.765 4.320 0.000 0.000 0.253 143 K C -2.202 174.469 176.600 0.118 0.000 0.933 143 K CA -0.447 55.987 56.287 0.245 0.000 0.801 143 K CB 1.910 34.509 32.500 0.165 0.000 1.271 143 K HN 0.780 nan 8.250 nan 0.000 0.430 144 W N 5.656 126.756 121.300 -0.333 0.000 3.132 144 W HA 0.340 5.000 4.660 0.000 0.000 0.337 144 W C -1.730 174.598 176.519 -0.318 0.000 1.082 144 W CA -0.556 56.459 57.345 -0.550 0.000 1.242 144 W CB 1.374 29.950 29.460 -1.474 0.000 1.354 144 W HN 0.659 nan 8.180 nan 0.000 0.461 145 R N 4.363 124.721 120.500 -0.237 0.000 2.295 145 R HA 0.697 5.037 4.340 0.000 0.000 0.324 145 R C -0.854 175.362 176.300 -0.140 0.000 0.968 145 R CA -0.154 55.880 56.100 -0.111 0.000 0.837 145 R CB 1.301 31.543 30.300 -0.097 0.000 1.133 145 R HN 0.437 nan 8.270 nan 0.000 0.450 146 A N 3.716 126.544 122.820 0.014 0.000 2.312 146 A HA 0.620 4.940 4.320 0.000 0.000 0.328 146 A C -0.980 176.610 177.584 0.010 0.000 1.158 146 A CA -0.645 51.410 52.037 0.030 0.000 0.821 146 A CB 1.765 20.833 19.000 0.114 0.000 1.170 146 A HN 0.493 nan 8.150 nan 0.000 0.490 147 V N 2.426 122.341 119.914 0.002 0.000 2.487 147 V HA 0.513 4.633 4.120 0.000 0.000 0.298 147 V C -0.868 175.230 176.094 0.007 0.000 1.028 147 V CA -0.258 62.042 62.300 0.001 0.000 0.860 147 V CB 1.187 33.002 31.823 -0.013 0.000 0.991 147 V HN 0.751 nan 8.190 nan 0.000 0.427 148 L N 3.287 124.514 121.223 0.007 0.000 2.341 148 L HA 0.744 5.084 4.340 0.000 0.000 0.267 148 L C 0.085 176.952 176.870 -0.005 0.000 1.009 148 L CA -0.099 54.742 54.840 0.001 0.000 0.819 148 L CB 2.306 44.365 42.059 0.000 0.000 1.323 148 L HN 0.557 nan 8.230 nan 0.000 0.425 149 S N 1.346 117.039 115.700 -0.011 0.000 2.532 149 S HA 0.722 5.192 4.470 0.000 0.000 0.301 149 S C -0.537 174.035 174.600 -0.047 0.000 1.083 149 S CA -0.489 57.701 58.200 -0.016 0.000 1.025 149 S CB 1.459 64.659 63.200 -0.001 0.000 1.056 149 S HN 0.353 nan 8.310 nan 0.000 0.494 150 I N 2.494 123.012 120.570 -0.087 0.000 2.336 150 I HA 0.420 4.590 4.170 0.000 0.000 0.292 150 I C -0.684 175.396 176.117 -0.062 0.000 0.991 150 I CA -0.179 61.026 61.300 -0.158 0.000 1.227 150 I CB 1.182 38.895 38.000 -0.477 0.000 1.366 150 I HN 0.465 nan 8.210 nan 0.000 0.466 151 D N 5.633 126.014 120.400 -0.032 0.000 2.470 151 D HA 0.142 4.782 4.640 0.000 0.000 0.233 151 D C 0.228 176.534 176.300 0.010 0.000 1.372 151 D CA -0.315 53.694 54.000 0.014 0.000 0.994 151 D CB 2.184 42.996 40.800 0.019 0.000 1.377 151 D HN 0.198 nan 8.370 nan 0.000 0.586 152 V N 4.018 123.946 119.914 0.024 0.000 2.379 152 V HA -0.175 3.945 4.120 0.000 0.000 0.245 152 V C 2.879 178.985 176.094 0.019 0.000 1.044 152 V CA 2.709 65.021 62.300 0.020 0.000 1.036 152 V CB -0.491 31.352 31.823 0.034 0.000 0.664 152 V HN 0.700 nan 8.190 nan 0.000 0.453 153 K N 0.375 120.789 120.400 0.023 0.000 2.032 153 K HA -0.224 4.096 4.320 0.000 0.000 0.209 153 K C 1.964 178.573 176.600 0.015 0.000 1.048 153 K CA 2.024 58.322 56.287 0.019 0.000 0.927 153 K CB -0.664 31.848 32.500 0.021 0.000 0.712 153 K HN 0.580 nan 8.250 nan 0.000 0.441 154 K N -0.320 120.089 120.400 0.014 0.000 2.444 154 K HA 0.031 4.351 4.320 0.000 0.000 0.193 154 K C 0.237 176.841 176.600 0.007 0.000 1.024 154 K CA 0.241 56.534 56.287 0.010 0.000 1.077 154 K CB 0.218 32.724 32.500 0.010 0.000 0.833 154 K HN 0.444 nan 8.250 nan 0.000 0.517 155 N N 2.053 120.757 118.700 0.007 0.000 2.740 155 N HA -0.165 4.575 4.740 0.000 0.000 0.248 155 N C -1.451 174.059 175.510 -0.001 0.000 1.062 155 N CA 0.828 53.881 53.050 0.004 0.000 0.704 155 N CB -0.888 37.603 38.487 0.006 0.000 0.968 155 N HN 0.211 nan 8.380 nan 0.000 0.547 156 K N 0.496 120.893 120.400 -0.005 0.000 2.138 156 K HA 0.451 4.771 4.320 0.000 0.000 0.263 156 K C -2.399 174.184 176.600 -0.028 0.000 0.965 156 K CA -1.697 54.583 56.287 -0.012 0.000 0.868 156 K CB 1.393 33.888 32.500 -0.009 0.000 1.083 156 K HN 0.100 nan 8.250 nan 0.000 0.443 157 P HA -0.007 nan 4.420 nan 0.000 0.281 157 P C -0.316 176.982 177.300 -0.004 0.000 1.252 157 P CA -0.344 62.748 63.100 -0.014 0.000 0.778 157 P CB 0.973 32.665 31.700 -0.013 0.000 0.895 158 S N 2.791 118.491 115.700 0.001 0.000 2.576 158 S HA 0.043 4.513 4.470 0.000 0.000 0.272 158 S C 1.315 175.920 174.600 0.008 0.000 1.352 158 S CA -0.222 57.980 58.200 0.005 0.000 1.021 158 S CB -0.045 63.158 63.200 0.006 0.000 0.887 158 S HN 0.311 nan 8.310 nan 0.000 0.542 159 N N 0.488 119.193 118.700 0.009 0.000 2.094 159 N HA -0.124 4.616 4.740 0.000 0.000 0.191 159 N C 1.470 176.988 175.510 0.014 0.000 1.023 159 N CA 1.266 54.323 53.050 0.012 0.000 0.857 159 N CB -0.972 37.522 38.487 0.012 0.000 1.013 159 N HN 0.617 nan 8.380 nan 0.000 0.426 160 L N 0.783 122.013 121.223 0.011 0.000 2.017 160 L HA -0.057 4.283 4.340 0.000 0.000 0.208 160 L C 2.407 179.287 176.870 0.017 0.000 1.073 160 L CA 1.563 56.410 54.840 0.011 0.000 0.745 160 L CB -1.301 40.763 42.059 0.008 0.000 0.894 160 L HN 0.134 nan 8.230 nan 0.000 0.432 161 S N -0.516 115.193 115.700 0.016 0.000 2.359 161 S HA -0.230 4.240 4.470 0.000 0.000 0.223 161 S C 2.094 176.709 174.600 0.025 0.000 1.039 161 S CA 1.983 60.194 58.200 0.019 0.000 1.042 161 S CB -0.482 62.725 63.200 0.012 0.000 0.915 161 S HN 0.486 nan 8.310 nan 0.000 0.439 162 I N 1.059 121.642 120.570 0.021 0.000 2.179 162 I HA -0.149 4.021 4.170 0.000 0.000 0.242 162 I C 2.492 178.629 176.117 0.033 0.000 1.088 162 I CA 1.266 62.581 61.300 0.024 0.000 1.357 162 I CB -0.395 37.617 38.000 0.020 0.000 1.051 162 I HN 0.368 nan 8.210 nan 0.000 0.409 163 L N 0.873 122.117 121.223 0.035 0.000 2.046 163 L HA -0.255 4.086 4.340 0.000 0.000 0.208 163 L C 2.582 179.493 176.870 0.069 0.000 1.077 163 L CA 1.819 56.688 54.840 0.047 0.000 0.747 163 L CB -0.217 41.860 42.059 0.030 0.000 0.896 163 L HN 0.220 nan 8.230 nan 0.000 0.432 164 E N -0.442 119.792 120.200 0.056 0.000 2.072 164 E HA -0.177 4.173 4.350 0.000 0.000 0.190 164 E C 1.894 178.554 176.600 0.100 0.000 0.982 164 E CA 2.154 58.600 56.400 0.076 0.000 0.803 164 E CB -0.442 29.291 29.700 0.055 0.000 0.755 164 E HN 0.413 nan 8.360 nan 0.000 0.453 165 T N 0.480 115.078 114.554 0.073 0.000 2.652 165 T HA -0.172 4.178 4.350 0.000 0.000 0.267 165 T C 1.824 176.548 174.700 0.040 0.000 1.039 165 T CA 1.973 64.115 62.100 0.069 0.000 1.153 165 T CB -0.674 68.222 68.868 0.046 0.000 0.863 165 T HN 0.383 nan 8.240 nan 0.000 0.428 166 A N 0.853 123.688 122.820 0.025 0.000 1.873 166 A HA -0.144 4.176 4.320 0.000 0.000 0.215 166 A C 2.022 179.566 177.584 -0.067 0.000 1.186 166 A CA 2.281 54.304 52.037 -0.023 0.000 0.616 166 A CB -1.052 17.948 19.000 0.001 0.000 0.823 166 A HN 0.716 nan 8.150 nan 0.000 0.442 167 H N -0.403 118.624 119.070 -0.072 0.000 2.319 167 H HA -0.099 4.457 4.556 0.000 0.000 0.299 167 H C 2.107 177.314 175.328 -0.201 0.000 1.092 167 H CA 2.505 58.489 56.048 -0.107 0.000 1.302 167 H CB -0.245 29.522 29.762 0.008 0.000 1.373 167 H HN 0.378 nan 8.280 nan 0.000 0.497 168 T N 0.661 115.216 114.554 0.001 0.000 2.857 168 T HA -0.060 4.290 4.350 0.000 0.000 0.266 168 T C 2.208 176.745 174.700 -0.272 0.000 1.048 168 T CA 1.135 63.209 62.100 -0.043 0.000 1.139 168 T CB -0.233 68.744 68.868 0.182 0.000 0.874 168 T HN 0.224 nan 8.240 nan 0.000 0.455 169 L N 0.736 121.838 121.223 -0.202 0.000 2.083 169 L HA -0.097 4.243 4.340 0.000 0.000 0.209 169 L C 2.947 179.634 176.870 -0.305 0.000 1.083 169 L CA 1.153 55.844 54.840 -0.248 0.000 0.752 169 L CB -0.539 41.452 42.059 -0.113 0.000 0.899 169 L HN 0.252 nan 8.230 nan 0.000 0.433 170 A N -0.471 122.079 122.820 -0.449 0.000 1.930 170 A HA -0.145 4.176 4.320 0.000 0.000 0.217 170 A C 2.356 179.563 177.584 -0.630 0.000 1.175 170 A CA 0.978 52.660 52.037 -0.593 0.000 0.627 170 A CB -0.307 18.178 19.000 -0.858 0.000 0.815 170 A HN 0.225 nan 8.150 nan 0.000 0.443 171 R N -1.169 118.918 120.500 -0.688 0.000 2.073 171 R HA -0.176 4.164 4.340 0.000 0.000 0.234 171 R C 2.136 178.223 176.300 -0.355 0.000 1.134 171 R CA 1.868 57.715 56.100 -0.420 0.000 0.952 171 R CB -1.247 28.856 30.300 -0.329 0.000 0.850 171 R HN 0.790 nan 8.270 nan 0.000 0.433 172 Y N 1.216 121.145 120.300 -0.617 0.000 2.128 172 Y HA -0.207 4.343 4.550 0.000 0.000 0.284 172 Y C 2.244 177.907 175.900 -0.394 0.000 1.154 172 Y CA 1.517 59.205 58.100 -0.687 0.000 1.149 172 Y CB -0.605 37.029 38.460 -1.378 0.000 0.976 172 Y HN 0.052 nan 8.280 nan 0.000 0.505 173 A N 1.288 123.589 122.820 -0.864 0.000 1.883 173 A HA -0.132 4.188 4.320 0.000 0.000 0.217 173 A C 2.495 179.793 177.584 -0.476 0.000 1.186 173 A CA 2.346 53.906 52.037 -0.796 0.000 0.624 173 A CB -1.639 17.101 19.000 -0.433 0.000 0.822 173 A HN 0.751 nan 8.150 nan 0.000 0.444 174 A N -0.244 122.376 122.820 -0.333 0.000 1.902 174 A HA -0.062 4.258 4.320 0.000 0.000 0.217 174 A C 2.127 179.598 177.584 -0.188 0.000 1.181 174 A CA 1.530 53.446 52.037 -0.201 0.000 0.623 174 A CB -0.597 18.334 19.000 -0.115 0.000 0.818 174 A HN 0.502 nan 8.150 nan 0.000 0.443 175 I N -0.685 119.757 120.570 -0.212 0.000 2.252 175 I HA -0.303 3.867 4.170 0.000 0.000 0.245 175 I C 2.502 178.525 176.117 -0.156 0.000 1.102 175 I CA 0.960 62.169 61.300 -0.152 0.000 1.385 175 I CB -0.476 37.453 38.000 -0.117 0.000 1.064 175 I HN 0.377 nan 8.210 nan 0.000 0.414 176 C N 0.376 119.527 119.300 -0.247 0.000 2.413 176 C HA -0.201 4.259 4.460 0.000 0.000 0.276 176 C C 2.855 177.766 174.990 -0.131 0.000 1.236 176 C CA 0.979 59.885 59.018 -0.187 0.000 1.735 176 C CB -1.141 26.411 27.740 -0.313 0.000 2.031 176 C HN 0.520 nan 8.230 nan 0.000 0.474 177 Q N 0.137 119.842 119.800 -0.160 0.000 2.124 177 Q HA -0.224 4.116 4.340 0.000 0.000 0.202 177 Q C 2.215 178.159 176.000 -0.094 0.000 0.977 177 Q CA 1.423 57.161 55.803 -0.108 0.000 0.850 177 Q CB -0.345 28.327 28.738 -0.110 0.000 0.901 177 Q HN 0.747 nan 8.270 nan 0.000 0.429 178 E N 0.612 120.752 120.200 -0.101 0.000 2.268 178 E HA -0.144 4.206 4.350 0.000 0.000 0.195 178 E C 0.593 177.131 176.600 -0.104 0.000 0.995 178 E CA 0.678 57.024 56.400 -0.091 0.000 0.836 178 E CB 0.241 29.892 29.700 -0.081 0.000 0.763 178 E HN 0.304 nan 8.360 nan 0.000 0.491 179 N N -0.715 117.921 118.700 -0.107 0.000 2.291 179 N HA 0.108 4.848 4.740 0.000 0.000 0.244 179 N C 0.270 175.678 175.510 -0.170 0.000 1.216 179 N CA 0.626 53.598 53.050 -0.130 0.000 0.879 179 N CB 1.600 40.038 38.487 -0.083 0.000 1.167 179 N HN 0.263 nan 8.380 nan 0.000 0.515 180 G N 0.937 109.646 108.800 -0.152 0.000 2.157 180 G HA2 -0.231 3.729 3.960 0.000 0.000 0.248 180 G HA3 -0.231 3.729 3.960 0.000 0.000 0.248 180 G C -0.178 174.794 174.900 0.120 0.000 0.979 180 G CA -0.152 44.865 45.100 -0.140 0.000 0.650 180 G HN 0.246 nan 8.290 nan 0.000 0.529 181 L N 0.776 122.052 121.223 0.089 0.000 2.346 181 L HA 0.616 4.957 4.340 0.000 0.000 0.276 181 L C 0.590 177.507 176.870 0.079 0.000 1.006 181 L CA -1.340 53.584 54.840 0.138 0.000 0.817 181 L CB 2.154 44.299 42.059 0.144 0.000 1.272 181 L HN -0.101 nan 8.230 nan 0.000 0.421 182 V N 4.886 124.880 119.914 0.134 0.000 2.439 182 V HA 0.149 4.269 4.120 0.000 0.000 0.271 182 V C -1.874 174.288 176.094 0.113 0.000 1.040 182 V CA -1.091 61.267 62.300 0.096 0.000 1.002 182 V CB 0.783 32.677 31.823 0.117 0.000 1.000 182 V HN 0.565 nan 8.190 nan 0.000 0.477 183 P HA 0.342 nan 4.420 nan 0.000 0.287 183 P C -0.482 176.896 177.300 0.131 0.000 1.281 183 P CA -0.316 62.782 63.100 -0.003 0.000 0.781 183 P CB 0.935 32.379 31.700 -0.428 0.000 0.903 184 I N 3.562 124.306 120.570 0.290 0.000 2.379 184 I HA 0.107 4.277 4.170 0.000 0.000 0.290 184 I C 0.422 176.714 176.117 0.293 0.000 1.063 184 I CA -0.564 60.872 61.300 0.226 0.000 1.351 184 I CB 0.860 38.998 38.000 0.231 0.000 1.410 184 I HN 0.024 nan 8.210 nan 0.000 0.505 185 V N 6.889 126.899 119.914 0.160 0.000 2.348 185 V HA 0.172 4.292 4.120 0.000 0.000 0.270 185 V C 0.291 176.417 176.094 0.054 0.000 1.037 185 V CA -0.368 62.007 62.300 0.125 0.000 0.872 185 V CB 1.004 32.805 31.823 -0.036 0.000 1.002 185 V HN 0.718 nan 8.190 nan 0.000 0.464 186 E N 8.022 128.268 120.200 0.078 0.000 2.256 186 E HA 0.368 4.718 4.350 0.000 0.000 0.243 186 E C -2.633 173.998 176.600 0.051 0.000 0.925 186 E CA -1.957 54.477 56.400 0.057 0.000 0.748 186 E CB 1.720 31.461 29.700 0.068 0.000 1.206 186 E HN 0.442 nan 8.360 nan 0.000 0.428 187 P HA 0.176 nan 4.420 nan 0.000 0.238 187 P C -0.908 176.411 177.300 0.032 0.000 1.758 187 P CA -0.313 62.803 63.100 0.027 0.000 1.142 187 P CB 0.338 32.041 31.700 0.004 0.000 1.722 188 E N 3.823 124.044 120.200 0.035 0.000 2.129 188 E HA 0.210 4.560 4.350 0.000 0.000 0.283 188 E C -0.537 176.080 176.600 0.028 0.000 1.080 188 E CA -0.541 55.882 56.400 0.038 0.000 0.867 188 E CB 0.153 29.874 29.700 0.036 0.000 1.056 188 E HN 0.371 nan 8.360 nan 0.000 0.404 189 I N 6.192 126.779 120.570 0.029 0.000 2.325 189 I HA 0.128 4.298 4.170 0.000 0.000 0.291 189 I C 0.223 176.356 176.117 0.025 0.000 1.019 189 I CA -0.490 60.818 61.300 0.013 0.000 1.302 189 I CB 0.726 38.725 38.000 -0.001 0.000 1.401 189 I HN 0.449 nan 8.210 nan 0.000 0.485 190 L N 5.455 126.692 121.223 0.024 0.000 2.467 190 L HA 0.184 4.524 4.340 0.000 0.000 0.270 190 L C 1.384 178.304 176.870 0.083 0.000 1.205 190 L CA -0.057 54.809 54.840 0.044 0.000 0.828 190 L CB 0.680 42.761 42.059 0.037 0.000 1.101 190 L HN 0.736 nan 8.230 nan 0.000 0.479 191 A N 0.681 123.561 122.820 0.100 0.000 2.278 191 A HA 0.048 4.368 4.320 0.000 0.000 0.212 191 A C 0.267 177.948 177.584 0.162 0.000 1.213 191 A CA -0.280 51.851 52.037 0.157 0.000 0.840 191 A CB -0.576 18.472 19.000 0.079 0.000 0.866 191 A HN 0.739 nan 8.150 nan 0.000 0.489 192 D N 0.552 121.033 120.400 0.135 0.000 2.472 192 D HA 0.415 5.056 4.640 0.000 0.000 0.237 192 D C 0.982 177.382 176.300 0.166 0.000 1.141 192 D CA 1.949 56.011 54.000 0.103 0.000 0.875 192 D CB 0.469 41.312 40.800 0.072 0.000 1.192 192 D HN 0.669 nan 8.370 nan 0.000 0.450 193 G N 1.804 110.648 108.800 0.073 0.000 2.549 193 G HA2 -0.106 3.854 3.960 0.000 0.000 0.404 193 G HA3 -0.106 3.854 3.960 0.000 0.000 0.404 193 G C -0.193 174.669 174.900 -0.062 0.000 1.292 193 G CA 0.057 45.203 45.100 0.076 0.000 0.935 193 G HN 0.599 nan 8.290 nan 0.000 0.512 194 D N -0.767 119.610 120.400 -0.037 0.000 2.479 194 D HA 0.056 4.696 4.640 0.000 0.000 0.218 194 D C 0.972 177.200 176.300 -0.121 0.000 1.177 194 D CA 0.391 54.320 54.000 -0.118 0.000 0.830 194 D CB -0.728 40.048 40.800 -0.040 0.000 1.014 194 D HN 0.964 nan 8.370 nan 0.000 0.503 195 H N 0.760 119.841 119.070 0.017 0.000 3.058 195 H HA 0.096 4.652 4.556 0.000 0.000 0.347 195 H C 0.299 175.643 175.328 0.026 0.000 1.087 195 H CA 0.282 56.343 56.048 0.022 0.000 1.375 195 H CB 0.233 30.007 29.762 0.020 0.000 1.312 195 H HN 0.060 nan 8.280 nan 0.000 0.607 196 S N 1.882 117.664 115.700 0.138 0.000 2.645 196 S HA 0.099 4.569 4.470 0.000 0.000 0.266 196 S C 1.519 176.213 174.600 0.157 0.000 1.258 196 S CA -0.428 57.831 58.200 0.099 0.000 0.990 196 S CB 0.946 64.212 63.200 0.110 0.000 0.967 196 S HN 0.769 nan 8.310 nan 0.000 0.556 197 I N 0.368 121.005 120.570 0.112 0.000 2.394 197 I HA -0.134 4.036 4.170 0.000 0.000 0.251 197 I C 2.577 178.754 176.117 0.100 0.000 1.136 197 I CA 1.613 62.966 61.300 0.089 0.000 1.425 197 I CB -0.268 37.749 38.000 0.028 0.000 1.079 197 I HN 0.993 nan 8.210 nan 0.000 0.425 198 E N -0.047 120.247 120.200 0.156 0.000 2.077 198 E HA -0.198 4.152 4.350 0.000 0.000 0.193 198 E C 2.206 178.873 176.600 0.112 0.000 0.989 198 E CA 1.541 58.040 56.400 0.165 0.000 0.800 198 E CB 0.114 29.950 29.700 0.227 0.000 0.746 198 E HN 0.403 nan 8.360 nan 0.000 0.452 199 V N 0.601 120.585 119.914 0.117 0.000 2.295 199 V HA -0.311 3.809 4.120 0.000 0.000 0.246 199 V C 2.582 178.695 176.094 0.031 0.000 1.049 199 V CA 1.661 64.008 62.300 0.077 0.000 1.024 199 V CB -0.480 31.402 31.823 0.099 0.000 0.648 199 V HN 0.599 nan 8.190 nan 0.000 0.447 200 C N 0.392 119.735 119.300 0.072 0.000 2.413 200 C HA -0.188 4.272 4.460 0.000 0.000 0.276 200 C C 3.095 178.090 174.990 0.010 0.000 1.236 200 C CA 1.049 60.082 59.018 0.024 0.000 1.735 200 C CB -1.284 26.519 27.740 0.105 0.000 2.031 200 C HN 0.597 nan 8.230 nan 0.000 0.474 201 A N -0.114 122.717 122.820 0.019 0.000 1.883 201 A HA -0.232 4.088 4.320 0.000 0.000 0.217 201 A C 2.308 179.895 177.584 0.006 0.000 1.186 201 A CA 2.087 54.123 52.037 -0.000 0.000 0.624 201 A CB -0.870 18.129 19.000 -0.001 0.000 0.822 201 A HN 0.748 nan 8.150 nan 0.000 0.444 202 E N -0.018 120.194 120.200 0.020 0.000 2.072 202 E HA -0.111 4.239 4.350 0.000 0.000 0.191 202 E C 2.128 178.732 176.600 0.007 0.000 0.985 202 E CA 1.516 57.928 56.400 0.020 0.000 0.801 202 E CB -0.195 29.523 29.700 0.030 0.000 0.750 202 E HN 0.332 nan 8.360 nan 0.000 0.452 203 V N 0.773 120.682 119.914 -0.008 0.000 2.358 203 V HA -0.217 3.903 4.120 0.000 0.000 0.246 203 V C 2.484 178.573 176.094 -0.008 0.000 1.047 203 V CA 2.089 64.377 62.300 -0.019 0.000 1.035 203 V CB -0.821 30.969 31.823 -0.055 0.000 0.658 203 V HN 0.280 nan 8.190 nan 0.000 0.452 204 T N -0.326 114.225 114.554 -0.006 0.000 2.746 204 T HA -0.218 4.132 4.350 0.000 0.000 0.267 204 T C 1.805 176.513 174.700 0.013 0.000 1.039 204 T CA 1.774 63.877 62.100 0.005 0.000 1.142 204 T CB -0.235 68.637 68.868 0.007 0.000 0.866 204 T HN 0.591 nan 8.240 nan 0.000 0.444 205 E N 0.689 120.894 120.200 0.007 0.000 2.077 205 E HA -0.088 4.262 4.350 0.000 0.000 0.193 205 E C 2.632 179.246 176.600 0.024 0.000 0.989 205 E CA 0.783 57.189 56.400 0.010 0.000 0.800 205 E CB -0.077 29.624 29.700 0.002 0.000 0.746 205 E HN 0.371 nan 8.360 nan 0.000 0.452 206 R N 0.374 120.886 120.500 0.021 0.000 2.073 206 R HA -0.124 4.216 4.340 0.000 0.000 0.234 206 R C 2.453 178.773 176.300 0.033 0.000 1.134 206 R CA 1.275 57.390 56.100 0.025 0.000 0.952 206 R CB -0.436 29.874 30.300 0.017 0.000 0.850 206 R HN 0.084 nan 8.270 nan 0.000 0.433 207 V N 1.563 121.494 119.914 0.028 0.000 2.358 207 V HA -0.206 3.915 4.120 0.000 0.000 0.246 207 V C 2.329 178.453 176.094 0.050 0.000 1.047 207 V CA 1.554 63.871 62.300 0.029 0.000 1.035 207 V CB -0.381 31.453 31.823 0.018 0.000 0.658 207 V HN 0.286 nan 8.190 nan 0.000 0.452 208 L N -0.016 121.251 121.223 0.074 0.000 2.093 208 L HA -0.101 4.239 4.340 0.000 0.000 0.208 208 L C 2.742 179.747 176.870 0.224 0.000 1.085 208 L CA 1.316 56.251 54.840 0.158 0.000 0.755 208 L CB -0.812 41.340 42.059 0.154 0.000 0.904 208 L HN 0.359 nan 8.230 nan 0.000 0.435 209 A N 0.331 123.229 122.820 0.130 0.000 1.908 209 A HA -0.210 4.110 4.320 0.000 0.000 0.218 209 A C 2.534 180.187 177.584 0.115 0.000 1.181 209 A CA 1.902 54.011 52.037 0.121 0.000 0.627 209 A CB -0.641 18.399 19.000 0.067 0.000 0.818 209 A HN 0.406 nan 8.150 nan 0.000 0.445 210 A N -0.771 122.095 122.820 0.076 0.000 1.898 210 A HA 0.062 4.382 4.320 0.000 0.000 0.216 210 A C 2.236 179.835 177.584 0.024 0.000 1.181 210 A CA 1.646 53.713 52.037 0.050 0.000 0.620 210 A CB -0.847 18.174 19.000 0.036 0.000 0.819 210 A HN 0.363 nan 8.150 nan 0.000 0.442 211 V N -1.273 118.638 119.914 -0.005 0.000 2.295 211 V HA -0.235 3.885 4.120 0.000 0.000 0.246 211 V C 2.304 178.248 176.094 -0.250 0.000 1.049 211 V CA 2.109 64.321 62.300 -0.145 0.000 1.024 211 V CB -0.933 30.762 31.823 -0.213 0.000 0.648 211 V HN 0.576 nan 8.190 nan 0.000 0.447 212 F N 0.316 120.255 119.950 -0.019 0.000 2.234 212 F HA -0.097 4.430 4.527 0.000 0.000 0.299 212 F C 2.358 178.159 175.800 0.001 0.000 1.087 212 F CA 1.695 59.686 58.000 -0.016 0.000 1.340 212 F CB -0.363 38.626 39.000 -0.019 0.000 1.031 212 F HN 0.058 nan 8.300 nan 0.000 0.500 213 K N 1.160 121.643 120.400 0.138 0.000 2.026 213 K HA -0.122 4.198 4.320 0.000 0.000 0.208 213 K C 2.093 178.732 176.600 0.066 0.000 1.048 213 K CA 1.622 57.965 56.287 0.093 0.000 0.929 213 K CB -0.817 31.730 32.500 0.079 0.000 0.713 213 K HN 0.111 nan 8.250 nan 0.000 0.439 214 A N 0.806 123.647 122.820 0.036 0.000 1.902 214 A HA -0.106 4.214 4.320 0.000 0.000 0.217 214 A C 2.287 179.890 177.584 0.033 0.000 1.181 214 A CA 1.704 53.771 52.037 0.050 0.000 0.623 214 A CB -0.772 18.208 19.000 -0.034 0.000 0.818 214 A HN 0.335 nan 8.150 nan 0.000 0.443 215 L N -0.115 121.060 121.223 -0.079 0.000 2.042 215 L HA -0.247 4.093 4.340 0.000 0.000 0.210 215 L C 2.657 179.534 176.870 0.012 0.000 1.076 215 L CA 1.649 56.435 54.840 -0.089 0.000 0.749 215 L CB -0.716 41.235 42.059 -0.181 0.000 0.893 215 L HN 0.569 nan 8.230 nan 0.000 0.432 216 N N 0.217 118.946 118.700 0.048 0.000 2.084 216 N HA -0.205 4.535 4.740 0.000 0.000 0.190 216 N C 1.386 176.924 175.510 0.046 0.000 1.030 216 N CA 1.760 54.843 53.050 0.056 0.000 0.849 216 N CB -0.033 38.495 38.487 0.068 0.000 1.012 216 N HN 0.286 nan 8.380 nan 0.000 0.423 217 D N -0.096 120.342 120.400 0.064 0.000 2.182 217 D HA -0.129 4.512 4.640 0.000 0.000 0.201 217 D C 1.165 177.436 176.300 -0.048 0.000 0.986 217 D CA 1.036 55.050 54.000 0.024 0.000 0.847 217 D CB -0.465 40.366 40.800 0.052 0.000 0.942 217 D HN 0.527 nan 8.370 nan 0.000 0.467 218 H N 0.382 119.412 119.070 -0.067 0.000 2.526 218 H HA 0.125 4.681 4.556 0.000 0.000 0.274 218 H C 0.185 175.464 175.328 -0.081 0.000 0.999 218 H CA 0.149 56.142 56.048 -0.091 0.000 1.157 218 H CB 0.419 30.094 29.762 -0.146 0.000 1.407 218 H HN 0.107 nan 8.280 nan 0.000 0.568 219 K N 0.373 120.787 120.400 0.023 0.000 3.096 219 K HA -0.126 4.195 4.320 0.000 0.000 0.266 219 K C -0.502 176.091 176.600 -0.012 0.000 1.043 219 K CA 0.073 56.358 56.287 -0.002 0.000 0.758 219 K CB -1.832 30.656 32.500 -0.020 0.000 1.260 219 K HN 0.004 nan 8.250 nan 0.000 0.481 220 V N 1.476 121.381 119.914 -0.014 0.000 2.530 220 V HA 0.092 4.212 4.120 0.000 0.000 0.282 220 V C 0.608 176.688 176.094 -0.023 0.000 1.048 220 V CA -0.571 61.701 62.300 -0.047 0.000 0.997 220 V CB 1.168 32.938 31.823 -0.089 0.000 0.987 220 V HN 0.276 nan 8.190 nan 0.000 0.477 221 L N 6.087 127.293 121.223 -0.028 0.000 2.407 221 L HA 0.229 4.569 4.340 0.000 0.000 0.282 221 L C 0.992 177.866 176.870 0.006 0.000 1.110 221 L CA 0.668 55.504 54.840 -0.007 0.000 0.863 221 L CB 0.068 42.118 42.059 -0.014 0.000 1.207 221 L HN 0.599 nan 8.230 nan 0.000 0.454 222 L N 2.697 123.943 121.223 0.037 0.000 2.131 222 L HA -0.155 4.185 4.340 0.000 0.000 0.210 222 L C 1.741 178.644 176.870 0.054 0.000 1.092 222 L CA 0.947 55.829 54.840 0.070 0.000 0.759 222 L CB -0.255 41.877 42.059 0.123 0.000 0.903 222 L HN 0.657 nan 8.230 nan 0.000 0.435 223 E N 0.195 120.420 120.200 0.041 0.000 2.265 223 E HA -0.123 4.227 4.350 0.000 0.000 0.196 223 E C 1.590 178.204 176.600 0.023 0.000 0.996 223 E CA 1.075 57.495 56.400 0.034 0.000 0.832 223 E CB -0.176 29.540 29.700 0.027 0.000 0.756 223 E HN 0.417 nan 8.360 nan 0.000 0.491 224 G N -0.822 107.986 108.800 0.013 0.000 4.222 224 G HA2 0.565 4.525 3.960 0.000 0.000 0.301 224 G HA3 0.565 4.525 3.960 0.000 0.000 0.301 224 G C -0.304 174.594 174.900 -0.004 0.000 1.171 224 G CA 0.249 45.352 45.100 0.006 0.000 0.937 224 G HN 0.251 nan 8.290 nan 0.000 0.557 225 A N -0.092 122.728 122.820 -0.001 0.000 2.532 225 A HA 0.934 5.254 4.320 0.000 0.000 0.290 225 A C -1.393 176.186 177.584 -0.009 0.000 1.143 225 A CA -0.609 51.421 52.037 -0.012 0.000 0.728 225 A CB 1.554 20.538 19.000 -0.027 0.000 1.317 225 A HN 0.261 nan 8.150 nan 0.000 0.414 226 L N 0.020 121.232 121.223 -0.017 0.000 2.393 226 L HA 0.638 4.978 4.340 0.000 0.000 0.260 226 L C -1.265 175.581 176.870 -0.041 0.000 1.002 226 L CA -0.763 54.049 54.840 -0.047 0.000 0.818 226 L CB 2.147 44.156 42.059 -0.083 0.000 1.369 226 L HN 0.680 nan 8.230 nan 0.000 0.412 227 L N 2.090 123.263 121.223 -0.084 0.000 2.334 227 L HA 0.516 4.856 4.340 0.000 0.000 0.276 227 L C -0.561 176.224 176.870 -0.142 0.000 1.014 227 L CA -0.107 54.681 54.840 -0.088 0.000 0.815 227 L CB 1.479 43.495 42.059 -0.072 0.000 1.268 227 L HN 0.556 nan 8.230 nan 0.000 0.428 228 K N 6.189 126.542 120.400 -0.080 0.000 2.624 228 K HA 0.519 4.839 4.320 0.000 0.000 0.200 228 K C -2.787 173.806 176.600 -0.011 0.000 1.036 228 K CA -1.533 54.719 56.287 -0.057 0.000 1.029 228 K CB 1.025 33.536 32.500 0.019 0.000 1.317 228 K HN 0.364 nan 8.250 nan 0.000 0.555 229 P HA 0.151 nan 4.420 nan 0.000 0.285 229 P C -1.047 176.368 177.300 0.192 0.000 1.280 229 P CA -0.657 62.477 63.100 0.056 0.000 0.862 229 P CB 0.799 32.511 31.700 0.020 0.000 1.153 230 N N 1.657 120.452 118.700 0.158 0.000 2.416 230 N HA 0.034 4.774 4.740 0.000 0.000 0.246 230 N C 0.243 175.877 175.510 0.207 0.000 1.260 230 N CA 0.064 53.214 53.050 0.167 0.000 0.897 230 N CB 0.143 38.683 38.487 0.089 0.000 1.110 230 N HN 0.389 nan 8.380 nan 0.000 0.439 231 M N 0.397 120.059 119.600 0.103 0.000 2.198 231 M HA 0.095 4.575 4.480 0.000 0.000 0.315 231 M C 0.014 176.282 176.300 -0.053 0.000 1.134 231 M CA -0.498 54.752 55.300 -0.083 0.000 1.171 231 M CB 0.622 33.056 32.600 -0.277 0.000 1.413 231 M HN 0.216 nan 8.290 nan 0.000 0.467 232 V N 1.610 121.467 119.914 -0.095 0.000 2.368 232 V HA 0.336 4.456 4.120 0.000 0.000 0.266 232 V C 0.249 176.275 176.094 -0.113 0.000 1.045 232 V CA -0.217 62.041 62.300 -0.071 0.000 0.899 232 V CB 0.227 32.007 31.823 -0.071 0.000 1.006 232 V HN 0.997 nan 8.190 nan 0.000 0.470 233 T N 1.943 116.460 114.554 -0.062 0.000 2.883 233 T HA 0.563 4.913 4.350 0.000 0.000 0.296 233 T C -0.479 174.224 174.700 0.005 0.000 1.117 233 T CA -0.915 61.140 62.100 -0.076 0.000 1.006 233 T CB 2.055 70.863 68.868 -0.100 0.000 1.191 233 T HN 0.558 nan 8.240 nan 0.000 0.508 234 Q N 1.380 121.166 119.800 -0.023 0.000 2.492 234 Q HA 0.360 4.700 4.340 0.000 0.000 0.238 234 Q C 0.598 176.501 176.000 -0.161 0.000 1.045 234 Q CA -0.133 55.640 55.803 -0.050 0.000 0.934 234 Q CB -0.394 28.314 28.738 -0.049 0.000 1.276 234 Q HN 1.051 nan 8.270 nan 0.000 0.521 235 G N 0.079 108.562 108.800 -0.529 0.000 2.664 235 G HA2 0.249 4.209 3.960 0.000 0.000 0.242 235 G HA3 0.249 4.209 3.960 0.000 0.000 0.242 235 G C 0.852 175.609 174.900 -0.240 0.000 1.225 235 G CA -0.157 44.563 45.100 -0.633 0.000 0.849 235 G HN 0.474 nan 8.290 nan 0.000 0.581 236 V N 0.552 120.385 119.914 -0.135 0.000 2.407 236 V HA -0.108 4.012 4.120 0.000 0.000 0.248 236 V C 1.922 177.977 176.094 -0.066 0.000 1.055 236 V CA 2.088 64.348 62.300 -0.066 0.000 1.049 236 V CB -0.275 31.532 31.823 -0.028 0.000 0.662 236 V HN 0.634 nan 8.190 nan 0.000 0.455 237 D N -1.323 119.028 120.400 -0.081 0.000 2.339 237 D HA 0.080 4.720 4.640 0.000 0.000 0.217 237 D C 0.698 176.958 176.300 -0.066 0.000 1.050 237 D CA 0.097 54.063 54.000 -0.057 0.000 0.856 237 D CB -0.211 40.567 40.800 -0.036 0.000 0.922 237 D HN 0.430 nan 8.370 nan 0.000 0.518 238 C N 1.589 120.825 119.300 -0.106 0.000 2.648 238 C HA 0.093 4.553 4.460 0.000 0.000 0.419 238 C C 1.727 176.691 174.990 -0.044 0.000 1.352 238 C CA -0.221 58.746 59.018 -0.086 0.000 1.816 238 C CB -0.090 27.575 27.740 -0.125 0.000 2.598 238 C HN 0.205 nan 8.230 nan 0.000 0.598 239 K N 2.338 122.723 120.400 -0.024 0.000 2.418 239 K HA 0.047 4.367 4.320 0.000 0.000 0.195 239 K C 0.521 177.121 176.600 -0.001 0.000 1.035 239 K CA 0.316 56.596 56.287 -0.011 0.000 1.003 239 K CB 0.031 32.528 32.500 -0.005 0.000 0.793 239 K HN 0.746 nan 8.250 nan 0.000 0.494 240 D N 1.615 122.017 120.400 0.004 0.000 2.419 240 D HA -0.003 4.637 4.640 0.000 0.000 0.236 240 D C 0.213 176.522 176.300 0.016 0.000 1.165 240 D CA 0.822 54.834 54.000 0.019 0.000 0.882 240 D CB 0.796 41.617 40.800 0.037 0.000 1.201 240 D HN 0.037 nan 8.370 nan 0.000 0.443 241 K N 2.303 122.719 120.400 0.027 0.000 2.752 241 K HA 0.344 4.664 4.320 0.000 0.000 0.199 241 K C -2.406 174.221 176.600 0.045 0.000 1.069 241 K CA -1.270 55.034 56.287 0.029 0.000 1.033 241 K CB 0.478 32.991 32.500 0.022 0.000 1.229 241 K HN 0.301 nan 8.250 nan 0.000 0.572 242 P HA 0.419 nan 4.420 nan 0.000 0.271 242 P C 0.209 177.551 177.300 0.070 0.000 1.233 242 P CA -0.276 62.869 63.100 0.075 0.000 0.789 242 P CB 1.031 32.775 31.700 0.073 0.000 0.951 243 A N 2.745 125.610 122.820 0.076 0.000 2.483 243 A HA 0.243 4.563 4.320 0.000 0.000 0.238 243 A C -1.195 176.443 177.584 0.091 0.000 1.070 243 A CA -0.836 51.245 52.037 0.074 0.000 0.770 243 A CB -0.966 18.074 19.000 0.067 0.000 1.008 243 A HN 0.398 nan 8.150 nan 0.000 0.497 244 P HA -0.128 nan 4.420 nan 0.000 0.218 244 P C 1.928 179.309 177.300 0.135 0.000 1.148 244 P CA 2.219 65.433 63.100 0.188 0.000 0.822 244 P CB 0.042 31.826 31.700 0.140 0.000 0.784 245 Q N -0.484 119.374 119.800 0.097 0.000 2.170 245 Q HA -0.170 4.170 4.340 0.000 0.000 0.203 245 Q C 2.157 178.219 176.000 0.103 0.000 0.976 245 Q CA 2.407 58.267 55.803 0.094 0.000 0.858 245 Q CB -2.207 26.574 28.738 0.073 0.000 0.907 245 Q HN 0.269 nan 8.270 nan 0.000 0.433 246 T N -0.016 114.580 114.554 0.070 0.000 2.812 246 T HA -0.067 4.283 4.350 0.000 0.000 0.264 246 T C 2.106 176.798 174.700 -0.014 0.000 1.042 246 T CA 1.187 63.306 62.100 0.032 0.000 1.140 246 T CB -0.262 68.609 68.868 0.005 0.000 0.870 246 T HN 0.357 nan 8.240 nan 0.000 0.445 247 V N 1.644 121.524 119.914 -0.056 0.000 2.287 247 V HA -0.164 3.956 4.120 0.000 0.000 0.248 247 V C 2.848 178.881 176.094 -0.102 0.000 1.053 247 V CA 2.111 64.316 62.300 -0.158 0.000 1.027 247 V CB -1.385 30.205 31.823 -0.389 0.000 0.646 247 V HN 0.602 nan 8.190 nan 0.000 0.447 248 G N -0.894 107.902 108.800 -0.007 0.000 2.459 248 G HA2 -0.343 3.617 3.960 0.000 0.000 0.217 248 G HA3 -0.343 3.617 3.960 0.000 0.000 0.217 248 G C 1.569 176.520 174.900 0.085 0.000 1.183 248 G CA 1.187 46.312 45.100 0.042 0.000 0.776 248 G HN 0.510 nan 8.290 nan 0.000 0.552 249 F N 1.104 121.046 119.950 -0.013 0.000 2.113 249 F HA 0.077 4.604 4.527 0.000 0.000 0.297 249 F C 2.403 178.185 175.800 -0.030 0.000 1.103 249 F CA 1.241 59.244 58.000 0.006 0.000 1.248 249 F CB -0.172 38.832 39.000 0.006 0.000 0.999 249 F HN 0.045 nan 8.300 nan 0.000 0.475 250 L N -0.540 120.604 121.223 -0.131 0.000 2.156 250 L HA -0.154 4.186 4.340 0.000 0.000 0.208 250 L C 2.297 179.049 176.870 -0.198 0.000 1.095 250 L CA 1.445 56.134 54.840 -0.252 0.000 0.770 250 L CB -1.059 40.891 42.059 -0.183 0.000 0.914 250 L HN 0.152 nan 8.230 nan 0.000 0.439 251 T N -1.211 113.262 114.554 -0.135 0.000 2.708 251 T HA -0.211 4.139 4.350 0.000 0.000 0.266 251 T C 2.148 176.828 174.700 -0.032 0.000 1.037 251 T CA 1.746 63.798 62.100 -0.079 0.000 1.146 251 T CB -0.189 68.605 68.868 -0.124 0.000 0.865 251 T HN 0.306 nan 8.240 nan 0.000 0.435 252 S N 0.904 116.587 115.700 -0.028 0.000 2.359 252 S HA -0.169 4.301 4.470 0.000 0.000 0.224 252 S C 2.206 176.810 174.600 0.006 0.000 1.035 252 S CA 1.361 59.612 58.200 0.084 0.000 1.018 252 S CB -0.287 63.050 63.200 0.230 0.000 0.876 252 S HN 0.396 nan 8.310 nan 0.000 0.448 253 R N 0.351 120.706 120.500 -0.241 0.000 2.083 253 R HA -0.073 4.267 4.340 0.000 0.000 0.237 253 R C 2.499 178.712 176.300 -0.147 0.000 1.137 253 R CA 1.448 57.364 56.100 -0.307 0.000 0.951 253 R CB -0.744 29.215 30.300 -0.568 0.000 0.851 253 R HN 0.516 nan 8.270 nan 0.000 0.434 254 A N 0.869 123.620 122.820 -0.115 0.000 1.902 254 A HA -0.139 4.181 4.320 0.000 0.000 0.217 254 A C 2.189 179.748 177.584 -0.042 0.000 1.181 254 A CA 1.212 53.211 52.037 -0.064 0.000 0.623 254 A CB -0.487 18.485 19.000 -0.046 0.000 0.818 254 A HN 0.316 nan 8.150 nan 0.000 0.443 255 L N -1.283 119.922 121.223 -0.030 0.000 2.027 255 L HA -0.133 4.207 4.340 0.000 0.000 0.206 255 L C 2.802 179.738 176.870 0.110 0.000 1.074 255 L CA 1.304 56.093 54.840 -0.086 0.000 0.745 255 L CB -0.465 41.459 42.059 -0.225 0.000 0.898 255 L HN 0.315 nan 8.230 nan 0.000 0.433 256 R N -0.122 120.538 120.500 0.266 0.000 2.152 256 R HA -0.099 4.241 4.340 0.000 0.000 0.232 256 R C 2.214 178.567 176.300 0.089 0.000 1.117 256 R CA 0.880 57.144 56.100 0.273 0.000 0.981 256 R CB -0.174 30.211 30.300 0.142 0.000 0.870 256 R HN 0.336 nan 8.270 nan 0.000 0.451 257 R N -0.406 120.102 120.500 0.013 0.000 2.275 257 R HA -0.015 4.325 4.340 0.000 0.000 0.199 257 R C 1.401 177.688 176.300 -0.021 0.000 0.989 257 R CA 1.494 57.582 56.100 -0.020 0.000 1.016 257 R CB 0.375 30.651 30.300 -0.040 0.000 0.918 257 R HN 0.316 nan 8.270 nan 0.000 0.473 258 T N -5.138 109.389 114.554 -0.043 0.000 3.029 258 T HA 0.177 4.527 4.350 0.000 0.000 0.256 258 T C 0.326 174.839 174.700 -0.312 0.000 0.914 258 T CA -0.312 61.725 62.100 -0.105 0.000 0.880 258 T CB 0.454 69.287 68.868 -0.058 0.000 1.246 258 T HN -0.189 nan 8.240 nan 0.000 0.523 259 V N 4.298 124.006 119.914 -0.344 0.000 2.333 259 V HA 0.463 4.583 4.120 0.000 0.000 0.274 259 V C -2.570 173.420 176.094 -0.174 0.000 1.028 259 V CA -2.086 59.794 62.300 -0.699 0.000 0.851 259 V CB 0.973 32.281 31.823 -0.858 0.000 1.000 259 V HN 0.223 nan 8.190 nan 0.000 0.456 260 P HA 0.170 nan 4.420 nan 0.000 0.269 260 P C -1.951 175.477 177.300 0.214 0.000 1.209 260 P CA -1.282 61.823 63.100 0.008 0.000 0.776 260 P CB 0.249 31.935 31.700 -0.023 0.000 0.876 261 P HA -0.108 nan 4.420 nan 0.000 0.230 261 P C 0.948 178.327 177.300 0.131 0.000 1.158 261 P CA 0.972 64.128 63.100 0.093 0.000 0.769 261 P CB -0.292 31.354 31.700 -0.089 0.000 0.807 262 A N -0.184 122.701 122.820 0.109 0.000 2.019 262 A HA -0.094 4.226 4.320 0.000 0.000 0.219 262 A C 1.196 178.852 177.584 0.120 0.000 1.164 262 A CA 0.373 52.464 52.037 0.089 0.000 0.644 262 A CB -1.311 17.729 19.000 0.066 0.000 0.805 262 A HN 0.234 nan 8.150 nan 0.000 0.449 263 L N 1.097 122.423 121.223 0.172 0.000 2.462 263 L HA 0.167 4.507 4.340 0.000 0.000 0.272 263 L C -1.354 175.628 176.870 0.186 0.000 1.166 263 L CA -1.125 53.805 54.840 0.150 0.000 0.880 263 L CB 0.764 42.875 42.059 0.086 0.000 1.142 263 L HN 0.033 nan 8.230 nan 0.000 0.473 264 P HA 0.170 nan 4.420 nan 0.000 0.230 264 P C 0.083 177.439 177.300 0.092 0.000 1.168 264 P CA 0.522 63.678 63.100 0.093 0.000 0.793 264 P CB 0.503 32.224 31.700 0.035 0.000 0.851 265 G N -0.885 107.930 108.800 0.025 0.000 2.759 265 G HA2 0.461 4.421 3.960 0.000 0.000 0.297 265 G HA3 0.461 4.421 3.960 0.000 0.000 0.297 265 G C -1.916 172.878 174.900 -0.176 0.000 1.434 265 G CA -0.235 44.836 45.100 -0.048 0.000 0.980 265 G HN -0.167 nan 8.290 nan 0.000 0.531 266 V N 3.464 123.214 119.914 -0.274 0.000 2.378 266 V HA 0.507 4.627 4.120 0.000 0.000 0.288 266 V C -0.358 175.415 176.094 -0.534 0.000 1.016 266 V CA -0.702 61.305 62.300 -0.490 0.000 0.840 266 V CB 1.394 32.781 31.823 -0.727 0.000 0.994 266 V HN 0.709 nan 8.190 nan 0.000 0.431 267 M N 5.649 124.985 119.600 -0.440 0.000 2.036 267 M HA 0.498 4.978 4.480 0.000 0.000 0.337 267 M C -0.746 175.424 176.300 -0.216 0.000 1.012 267 M CA -0.486 54.625 55.300 -0.315 0.000 0.962 267 M CB 0.532 32.985 32.600 -0.245 0.000 1.423 267 M HN 0.319 nan 8.290 nan 0.000 0.405 268 F N 3.552 123.515 119.950 0.021 0.000 2.518 268 F HA 0.243 4.770 4.527 0.000 0.000 0.359 268 F C 0.780 176.736 175.800 0.260 0.000 1.118 268 F CA -0.559 57.517 58.000 0.127 0.000 1.287 268 F CB 0.328 39.440 39.000 0.187 0.000 1.132 268 F HN 0.491 nan 8.300 nan 0.000 0.587 269 L N 0.584 122.059 121.223 0.421 0.000 2.418 269 L HA 0.484 4.824 4.340 0.000 0.000 0.265 269 L C 0.774 177.833 176.870 0.315 0.000 1.143 269 L CA 0.018 55.070 54.840 0.353 0.000 0.809 269 L CB 0.943 43.124 42.059 0.204 0.000 1.124 269 L HN 0.623 nan 8.230 nan 0.000 0.456 270 S N -0.329 115.448 115.700 0.128 0.000 2.512 270 S HA 0.510 4.980 4.470 0.000 0.000 0.216 270 S C 1.122 175.695 174.600 -0.044 0.000 1.006 270 S CA 0.075 58.221 58.200 -0.090 0.000 0.915 270 S CB -0.606 62.242 63.200 -0.588 0.000 0.824 270 S HN 1.708 nan 8.310 nan 0.000 0.497 271 G N 1.552 110.354 108.800 0.003 0.000 2.574 271 G HA2 -0.198 3.762 3.960 0.000 0.000 0.286 271 G HA3 -0.198 3.762 3.960 0.000 0.000 0.286 271 G C 0.761 175.651 174.900 -0.017 0.000 1.212 271 G CA 0.012 45.116 45.100 0.007 0.000 0.979 271 G HN 1.298 nan 8.290 nan 0.000 0.557 272 G N 0.332 109.126 108.800 -0.011 0.000 3.088 272 G HA2 0.397 4.357 3.960 0.000 0.000 0.212 272 G HA3 0.397 4.357 3.960 0.000 0.000 0.212 272 G C 0.745 175.628 174.900 -0.029 0.000 1.173 272 G CA 1.030 46.119 45.100 -0.018 0.000 0.779 272 G HN 0.788 nan 8.290 nan 0.000 0.540 273 Q N 1.049 120.825 119.800 -0.039 0.000 2.432 273 Q HA 0.306 4.646 4.340 0.000 0.000 0.264 273 Q C 0.820 176.771 176.000 -0.081 0.000 1.035 273 Q CA -0.140 55.635 55.803 -0.046 0.000 0.908 273 Q CB 0.862 29.580 28.738 -0.034 0.000 1.280 273 Q HN 0.360 nan 8.270 nan 0.000 0.455 274 S N 0.804 116.459 115.700 -0.075 0.000 2.589 274 S HA -0.008 4.463 4.470 0.000 0.000 0.265 274 S C 0.740 175.272 174.600 -0.113 0.000 1.342 274 S CA -0.425 57.727 58.200 -0.081 0.000 1.005 274 S CB 0.839 63.998 63.200 -0.069 0.000 0.909 274 S HN 0.686 nan 8.310 nan 0.000 0.555 275 E N 1.146 121.290 120.200 -0.094 0.000 2.086 275 E HA -0.200 4.150 4.350 0.000 0.000 0.200 275 E C 2.347 178.887 176.600 -0.099 0.000 1.012 275 E CA 1.881 58.224 56.400 -0.095 0.000 0.812 275 E CB -0.333 29.334 29.700 -0.056 0.000 0.743 275 E HN 0.892 nan 8.360 nan 0.000 0.453 276 S N 0.391 116.036 115.700 -0.092 0.000 2.371 276 S HA -0.083 4.387 4.470 0.000 0.000 0.224 276 S C 1.995 176.510 174.600 -0.142 0.000 1.029 276 S CA 0.676 58.817 58.200 -0.098 0.000 0.978 276 S CB -0.075 63.075 63.200 -0.082 0.000 0.833 276 S HN 0.068 nan 8.310 nan 0.000 0.466 277 M N 2.171 121.665 119.600 -0.177 0.000 2.159 277 M HA 0.144 4.624 4.480 0.000 0.000 0.263 277 M C 2.607 178.736 176.300 -0.285 0.000 1.063 277 M CA 1.424 56.537 55.300 -0.311 0.000 1.110 277 M CB -1.865 30.574 32.600 -0.269 0.000 1.374 277 M HN 0.531 nan 8.290 nan 0.000 0.411 278 A N -0.395 122.326 122.820 -0.165 0.000 1.940 278 A HA -0.150 4.170 4.320 0.000 0.000 0.219 278 A C 2.316 179.921 177.584 0.035 0.000 1.176 278 A CA 2.291 54.255 52.037 -0.121 0.000 0.631 278 A CB -1.017 17.727 19.000 -0.427 0.000 0.814 278 A HN 0.485 nan 8.150 nan 0.000 0.446 279 T N -1.020 113.528 114.554 -0.010 0.000 2.770 279 T HA -0.084 4.266 4.350 0.000 0.000 0.263 279 T C 2.085 176.778 174.700 -0.012 0.000 1.039 279 T CA 1.442 63.550 62.100 0.015 0.000 1.142 279 T CB -0.186 68.657 68.868 -0.042 0.000 0.868 279 T HN 0.586 nan 8.240 nan 0.000 0.435 280 R N 0.175 120.622 120.500 -0.088 0.000 2.081 280 R HA -0.104 4.236 4.340 0.000 0.000 0.235 280 R C 2.215 178.495 176.300 -0.033 0.000 1.131 280 R CA 1.655 57.697 56.100 -0.095 0.000 0.960 280 R CB -0.319 29.872 30.300 -0.180 0.000 0.856 280 R HN 0.605 nan 8.270 nan 0.000 0.436 281 H N -0.550 118.505 119.070 -0.026 0.000 2.321 281 H HA -0.142 4.414 4.556 0.000 0.000 0.300 281 H C 1.955 177.242 175.328 -0.068 0.000 1.087 281 H CA 1.191 57.205 56.048 -0.056 0.000 1.319 281 H CB -0.009 29.699 29.762 -0.090 0.000 1.379 281 H HN 0.128 nan 8.280 nan 0.000 0.501 282 L N 1.423 122.702 121.223 0.094 0.000 2.013 282 L HA -0.239 4.101 4.340 0.000 0.000 0.212 282 L C 1.941 178.860 176.870 0.081 0.000 1.073 282 L CA 1.896 56.778 54.840 0.071 0.000 0.753 282 L CB -0.803 41.356 42.059 0.166 0.000 0.890 282 L HN 0.211 nan 8.230 nan 0.000 0.432 283 N N -0.813 117.932 118.700 0.074 0.000 2.120 283 N HA -0.198 4.542 4.740 0.000 0.000 0.188 283 N C 1.748 177.307 175.510 0.082 0.000 1.024 283 N CA 1.501 54.593 53.050 0.071 0.000 0.852 283 N CB -0.055 38.458 38.487 0.043 0.000 1.003 283 N HN 0.389 nan 8.380 nan 0.000 0.424 284 E N 0.219 120.468 120.200 0.083 0.000 2.106 284 E HA -0.099 4.251 4.350 0.000 0.000 0.192 284 E C 2.151 178.815 176.600 0.106 0.000 0.984 284 E CA 0.616 57.074 56.400 0.097 0.000 0.806 284 E CB -0.232 29.534 29.700 0.109 0.000 0.750 284 E HN 0.545 nan 8.360 nan 0.000 0.458 285 I N 1.752 122.364 120.570 0.071 0.000 2.163 285 I HA -0.285 3.885 4.170 0.000 0.000 0.243 285 I C 2.165 178.372 176.117 0.151 0.000 1.085 285 I CA 0.963 62.301 61.300 0.064 0.000 1.347 285 I CB -0.311 37.659 38.000 -0.051 0.000 1.044 285 I HN 0.053 nan 8.210 nan 0.000 0.408 286 N N 0.870 119.660 118.700 0.151 0.000 2.188 286 N HA -0.135 4.605 4.740 0.000 0.000 0.184 286 N C 1.722 177.367 175.510 0.224 0.000 1.018 286 N CA 1.107 54.281 53.050 0.205 0.000 0.858 286 N CB -0.055 38.529 38.487 0.161 0.000 0.989 286 N HN 0.423 nan 8.380 nan 0.000 0.426 287 K N 0.553 121.052 120.400 0.164 0.000 2.217 287 K HA -0.025 4.295 4.320 0.000 0.000 0.202 287 K C 2.164 178.848 176.600 0.141 0.000 1.051 287 K CA 0.941 57.307 56.287 0.130 0.000 0.952 287 K CB -0.072 32.489 32.500 0.101 0.000 0.736 287 K HN 0.382 nan 8.250 nan 0.000 0.453 288 C N 0.280 119.692 119.300 0.187 0.000 2.562 288 C HA 0.211 4.671 4.460 0.000 0.000 0.266 288 C C 0.552 175.632 174.990 0.151 0.000 1.382 288 C CA -0.586 58.546 59.018 0.191 0.000 1.742 288 C CB -1.082 26.811 27.740 0.254 0.000 1.812 288 C HN 0.227 nan 8.230 nan 0.000 0.559 289 N N -0.809 117.939 118.700 0.080 0.000 3.185 289 N HA 0.410 5.150 4.740 0.000 0.000 0.238 289 N C -1.177 174.132 175.510 -0.335 0.000 1.451 289 N CA 0.251 53.208 53.050 -0.156 0.000 0.888 289 N CB 1.362 39.672 38.487 -0.294 0.000 1.413 289 N HN 0.416 nan 8.380 nan 0.000 0.511 290 K N 0.357 120.553 120.400 -0.340 0.000 2.237 290 K HA 0.541 4.861 4.320 0.000 0.000 0.270 290 K C -0.841 175.384 176.600 -0.626 0.000 1.015 290 K CA 0.310 56.410 56.287 -0.311 0.000 0.949 290 K CB -0.101 32.294 32.500 -0.176 0.000 0.976 290 K HN 0.715 nan 8.250 nan 0.000 0.472 291 H N 0.338 119.305 119.070 -0.172 0.000 2.930 291 H HA 0.380 4.936 4.556 0.000 0.000 0.371 291 H C -1.815 173.208 175.328 -0.507 0.000 1.169 291 H CA -1.343 54.462 56.048 -0.404 0.000 1.157 291 H CB 2.409 32.031 29.762 -0.233 0.000 1.789 291 H HN 0.559 nan 8.280 nan 0.000 0.547 292 P HA 0.030 nan 4.420 nan 0.000 0.251 292 P C -0.686 176.324 177.300 -0.483 0.000 1.223 292 P CA 0.483 63.207 63.100 -0.627 0.000 0.796 292 P CB 0.883 32.159 31.700 -0.706 0.000 1.068 293 W N -0.394 120.914 121.300 0.014 0.000 2.781 293 W HA 0.450 5.110 4.660 0.000 0.000 0.345 293 W C -0.302 176.199 176.519 -0.031 0.000 1.085 293 W CA -1.061 56.267 57.345 -0.029 0.000 1.198 293 W CB 0.296 29.718 29.460 -0.064 0.000 1.423 293 W HN -0.360 nan 8.180 nan 0.000 0.532 294 S N 1.643 117.466 115.700 0.205 0.000 2.558 294 S HA 0.212 4.682 4.470 0.000 0.000 0.288 294 S C -0.108 174.558 174.600 0.109 0.000 1.318 294 S CA -0.174 58.093 58.200 0.111 0.000 1.056 294 S CB 0.286 63.491 63.200 0.007 0.000 0.853 294 S HN 0.275 nan 8.310 nan 0.000 0.505 295 L N 2.966 124.252 121.223 0.105 0.000 2.324 295 L HA 0.471 4.811 4.340 0.000 0.000 0.274 295 L C 0.291 177.243 176.870 0.138 0.000 1.012 295 L CA -0.183 54.719 54.840 0.104 0.000 0.859 295 L CB 1.147 43.313 42.059 0.179 0.000 1.224 295 L HN 0.635 nan 8.230 nan 0.000 0.429 296 S N 2.385 118.113 115.700 0.047 0.000 3.331 296 S HA 0.749 5.219 4.470 0.000 0.000 0.316 296 S C -1.273 173.372 174.600 0.075 0.000 1.104 296 S CA -0.439 57.791 58.200 0.050 0.000 0.977 296 S CB 1.252 64.341 63.200 -0.186 0.000 1.370 296 S HN 0.304 nan 8.310 nan 0.000 0.731 297 F N 0.428 120.246 119.950 -0.220 0.000 2.551 297 F HA 0.827 5.354 4.527 0.000 0.000 0.316 297 F C -0.331 175.269 175.800 -0.333 0.000 1.089 297 F CA -0.786 56.912 58.000 -0.503 0.000 0.915 297 F CB 1.846 40.118 39.000 -1.213 0.000 1.186 297 F HN 0.325 nan 8.300 nan 0.000 0.456 298 S N 2.910 118.581 115.700 -0.048 0.000 2.252 298 S HA 0.477 4.947 4.470 0.000 0.000 0.187 298 S C -1.778 173.061 174.600 0.398 0.000 1.587 298 S CA -0.347 57.913 58.200 0.101 0.000 1.215 298 S CB -0.381 62.862 63.200 0.072 0.000 1.085 298 S HN 0.520 nan 8.310 nan 0.000 0.466 299 Y N 1.477 121.968 120.300 0.320 0.000 2.360 299 Y HA 0.630 5.180 4.550 0.000 0.000 0.337 299 Y C 1.084 177.095 175.900 0.185 0.000 1.039 299 Y CA -1.040 57.202 58.100 0.235 0.000 1.109 299 Y CB 1.646 40.235 38.460 0.216 0.000 1.201 299 Y HN 0.546 nan 8.280 nan 0.000 0.458 300 G N 2.467 111.433 108.800 0.276 0.000 2.598 300 G HA2 0.028 3.988 3.960 0.000 0.000 0.225 300 G HA3 0.028 3.988 3.960 0.000 0.000 0.225 300 G C 1.345 176.330 174.900 0.142 0.000 1.631 300 G CA -0.201 45.014 45.100 0.191 0.000 0.821 300 G HN 0.548 nan 8.290 nan 0.000 0.610 301 R N 0.711 121.260 120.500 0.082 0.000 2.119 301 R HA -0.136 4.204 4.340 0.000 0.000 0.246 301 R C 2.741 179.053 176.300 0.020 0.000 1.146 301 R CA 1.559 57.685 56.100 0.043 0.000 0.962 301 R CB -0.443 29.860 30.300 0.005 0.000 0.863 301 R HN 0.342 nan 8.270 nan 0.000 0.442 302 A N 0.323 123.123 122.820 -0.034 0.000 2.119 302 A HA -0.019 4.301 4.320 0.000 0.000 0.217 302 A C 1.903 179.499 177.584 0.019 0.000 1.153 302 A CA 0.898 52.872 52.037 -0.104 0.000 0.692 302 A CB -0.072 18.662 19.000 -0.443 0.000 0.799 302 A HN 0.205 nan 8.150 nan 0.000 0.458 303 L N -2.069 119.224 121.223 0.116 0.000 2.590 303 L HA 0.108 4.448 4.340 0.000 0.000 0.227 303 L C 2.136 179.079 176.870 0.121 0.000 1.099 303 L CA 0.406 55.324 54.840 0.129 0.000 0.872 303 L CB 0.187 42.365 42.059 0.199 0.000 1.088 303 L HN 0.398 nan 8.230 nan 0.000 0.479 304 Q N -1.932 117.944 119.800 0.128 0.000 2.288 304 Q HA 0.099 4.439 4.340 0.000 0.000 0.256 304 Q C 2.085 178.171 176.000 0.143 0.000 0.835 304 Q CA 0.118 56.023 55.803 0.169 0.000 0.958 304 Q CB 0.885 29.762 28.738 0.231 0.000 1.125 304 Q HN 0.233 nan 8.270 nan 0.000 0.513 305 S N 1.079 116.833 115.700 0.090 0.000 2.359 305 S HA -0.179 4.291 4.470 0.000 0.000 0.223 305 S C 1.985 176.624 174.600 0.065 0.000 1.039 305 S CA 1.755 59.994 58.200 0.064 0.000 1.042 305 S CB -0.214 63.004 63.200 0.031 0.000 0.915 305 S HN 0.245 nan 8.310 nan 0.000 0.439 306 S N 0.789 116.524 115.700 0.058 0.000 2.423 306 S HA -0.012 4.458 4.470 0.000 0.000 0.231 306 S C 1.957 176.611 174.600 0.091 0.000 1.014 306 S CA 0.717 58.951 58.200 0.057 0.000 0.965 306 S CB -0.279 62.944 63.200 0.038 0.000 0.785 306 S HN 0.323 nan 8.310 nan 0.000 0.495 307 V N 1.992 121.982 119.914 0.125 0.000 2.307 307 V HA -0.093 4.027 4.120 0.000 0.000 0.245 307 V C 2.236 178.477 176.094 0.246 0.000 1.045 307 V CA 1.229 63.634 62.300 0.174 0.000 1.024 307 V CB -0.586 31.352 31.823 0.191 0.000 0.651 307 V HN 0.426 nan 8.190 nan 0.000 0.449 308 L N 0.701 122.061 121.223 0.229 0.000 2.017 308 L HA -0.227 4.113 4.340 0.000 0.000 0.208 308 L C 2.909 179.867 176.870 0.147 0.000 1.073 308 L CA 2.759 57.711 54.840 0.186 0.000 0.745 308 L CB -0.969 41.117 42.059 0.046 0.000 0.894 308 L HN 0.464 nan 8.230 nan 0.000 0.432 309 K N -0.929 119.520 120.400 0.083 0.000 2.147 309 K HA -0.168 4.152 4.320 0.000 0.000 0.205 309 K C 1.836 178.458 176.600 0.036 0.000 1.049 309 K CA 1.993 58.298 56.287 0.030 0.000 0.936 309 K CB -1.529 30.983 32.500 0.019 0.000 0.722 309 K HN 0.472 nan 8.250 nan 0.000 0.446 310 T N -0.934 113.673 114.554 0.089 0.000 2.812 310 T HA -0.084 4.266 4.350 0.000 0.000 0.264 310 T C 1.610 176.391 174.700 0.135 0.000 1.042 310 T CA 1.017 63.172 62.100 0.092 0.000 1.140 310 T CB -0.328 68.604 68.868 0.107 0.000 0.870 310 T HN 0.730 nan 8.240 nan 0.000 0.445 311 W N 2.700 124.002 121.300 0.004 0.000 2.354 311 W HA -0.164 4.496 4.660 0.000 0.000 0.315 311 W C 1.133 177.621 176.519 -0.052 0.000 1.206 311 W CA 1.108 58.452 57.345 -0.001 0.000 1.290 311 W CB -0.839 28.651 29.460 0.049 0.000 1.152 311 W HN 0.395 nan 8.180 nan 0.000 0.489 312 N N -0.334 118.190 118.700 -0.293 0.000 2.708 312 N HA -0.207 4.533 4.740 0.000 0.000 0.251 312 N C 0.614 175.599 175.510 -0.874 0.000 1.123 312 N CA 2.487 55.253 53.050 -0.473 0.000 0.739 312 N CB -1.441 36.890 38.487 -0.260 0.000 1.113 312 N HN 0.971 nan 8.380 nan 0.000 0.561 313 G N -2.161 105.513 108.800 -1.877 0.000 2.132 313 G HA2 -0.167 3.793 3.960 0.000 0.000 0.234 313 G HA3 -0.167 3.793 3.960 0.000 0.000 0.234 313 G C -0.140 174.123 174.900 -1.061 0.000 0.989 313 G CA 0.781 44.730 45.100 -1.919 0.000 0.676 313 G HN 1.441 nan 8.290 nan 0.000 0.522 314 S N -0.494 114.666 115.700 -0.900 0.000 2.594 314 S HA 0.644 5.114 4.470 0.000 0.000 0.296 314 S C 1.469 176.109 174.600 0.067 0.000 1.124 314 S CA -0.301 57.748 58.200 -0.253 0.000 1.011 314 S CB 0.958 64.038 63.200 -0.200 0.000 1.016 314 S HN 0.130 nan 8.310 nan 0.000 0.485 315 M N 3.317 123.020 119.600 0.172 0.000 2.346 315 M HA -0.059 4.421 4.480 0.000 0.000 0.263 315 M C 2.192 178.570 176.300 0.130 0.000 1.064 315 M CA 1.465 56.888 55.300 0.204 0.000 1.083 315 M CB -1.669 31.016 32.600 0.141 0.000 1.399 315 M HN 0.894 nan 8.290 nan 0.000 0.435 316 S N 0.282 116.027 115.700 0.075 0.000 2.442 316 S HA -0.077 4.393 4.470 0.000 0.000 0.236 316 S C 1.304 175.944 174.600 0.066 0.000 1.007 316 S CA 0.957 59.188 58.200 0.051 0.000 0.965 316 S CB -0.474 62.737 63.200 0.019 0.000 0.773 316 S HN 0.487 nan 8.310 nan 0.000 0.504 317 N N 1.549 120.308 118.700 0.099 0.000 2.280 317 N HA 0.356 5.096 4.740 0.000 0.000 0.192 317 N C 1.617 177.234 175.510 0.178 0.000 1.109 317 N CA 0.704 53.827 53.050 0.122 0.000 0.855 317 N CB -0.142 38.410 38.487 0.109 0.000 0.974 317 N HN 0.529 nan 8.380 nan 0.000 0.482 318 A N 1.564 124.496 122.820 0.187 0.000 1.873 318 A HA -0.168 4.152 4.320 0.000 0.000 0.218 318 A C 2.398 180.031 177.584 0.082 0.000 1.193 318 A CA 2.159 54.278 52.037 0.137 0.000 0.629 318 A CB -0.808 18.248 19.000 0.093 0.000 0.826 318 A HN 0.307 nan 8.150 nan 0.000 0.447 319 A N -0.438 122.424 122.820 0.070 0.000 1.877 319 A HA 0.137 4.457 4.320 0.000 0.000 0.216 319 A C 2.552 180.171 177.584 0.058 0.000 1.186 319 A CA 2.398 54.466 52.037 0.053 0.000 0.620 319 A CB -1.128 17.898 19.000 0.045 0.000 0.822 319 A HN 1.164 nan 8.150 nan 0.000 0.443 320 A N -0.115 122.745 122.820 0.067 0.000 1.858 320 A HA 0.141 4.461 4.320 0.000 0.000 0.216 320 A C 2.554 180.184 177.584 0.077 0.000 1.190 320 A CA 2.302 54.377 52.037 0.065 0.000 0.617 320 A CB -1.203 17.835 19.000 0.063 0.000 0.827 320 A HN 1.156 nan 8.150 nan 0.000 0.443 321 A N -0.685 122.199 122.820 0.107 0.000 1.917 321 A HA -0.284 4.036 4.320 0.000 0.000 0.219 321 A C 2.133 179.762 177.584 0.076 0.000 1.182 321 A CA 1.926 54.035 52.037 0.120 0.000 0.633 321 A CB -0.683 18.423 19.000 0.177 0.000 0.819 321 A HN 0.684 nan 8.150 nan 0.000 0.448 322 Q N -0.712 119.120 119.800 0.053 0.000 2.084 322 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 322 Q C 1.565 177.597 176.000 0.054 0.000 0.978 322 Q CA 1.411 57.238 55.803 0.040 0.000 0.844 322 Q CB -0.236 28.520 28.738 0.029 0.000 0.898 322 Q HN 0.605 nan 8.270 nan 0.000 0.426 323 D N -0.017 120.416 120.400 0.054 0.000 2.117 323 D HA -0.127 4.513 4.640 0.000 0.000 0.197 323 D C 1.965 178.294 176.300 0.049 0.000 0.987 323 D CA 0.907 54.938 54.000 0.052 0.000 0.829 323 D CB -0.113 40.714 40.800 0.045 0.000 0.961 323 D HN 0.051 nan 8.370 nan 0.000 0.460 324 V N 1.094 121.039 119.914 0.051 0.000 2.343 324 V HA -0.214 3.906 4.120 0.000 0.000 0.247 324 V C 2.468 178.589 176.094 0.045 0.000 1.051 324 V CA 1.053 63.380 62.300 0.045 0.000 1.036 324 V CB -0.439 31.418 31.823 0.057 0.000 0.654 324 V HN 0.142 nan 8.190 nan 0.000 0.451 325 L N -0.740 120.518 121.223 0.059 0.000 2.046 325 L HA -0.139 4.201 4.340 0.000 0.000 0.208 325 L C 2.297 179.207 176.870 0.067 0.000 1.077 325 L CA 2.045 56.925 54.840 0.066 0.000 0.747 325 L CB -0.539 41.562 42.059 0.070 0.000 0.896 325 L HN 0.162 nan 8.230 nan 0.000 0.432 326 M N -0.036 119.611 119.600 0.078 0.000 2.175 326 M HA -0.169 4.311 4.480 0.000 0.000 0.264 326 M C 2.524 178.836 176.300 0.020 0.000 1.063 326 M CA 2.149 57.513 55.300 0.106 0.000 1.119 326 M CB -1.328 31.354 32.600 0.137 0.000 1.377 326 M HN 0.419 nan 8.290 nan 0.000 0.415 327 K N 0.820 121.222 120.400 0.003 0.000 2.009 327 K HA -0.113 4.208 4.320 0.000 0.000 0.210 327 K C 1.975 178.519 176.600 -0.093 0.000 1.049 327 K CA 1.790 58.052 56.287 -0.041 0.000 0.929 327 K CB -1.555 30.935 32.500 -0.017 0.000 0.714 327 K HN 0.475 nan 8.250 nan 0.000 0.440 328 L N -0.121 121.064 121.223 -0.064 0.000 2.093 328 L HA -0.038 4.302 4.340 0.000 0.000 0.208 328 L C 3.143 179.912 176.870 -0.168 0.000 1.085 328 L CA 0.992 55.777 54.840 -0.091 0.000 0.755 328 L CB -0.456 41.581 42.059 -0.035 0.000 0.904 328 L HN 0.474 nan 8.230 nan 0.000 0.435 329 A N -0.260 122.483 122.820 -0.128 0.000 1.902 329 A HA -0.281 4.039 4.320 0.000 0.000 0.217 329 A C 2.288 179.608 177.584 -0.440 0.000 1.181 329 A CA 1.884 53.833 52.037 -0.146 0.000 0.623 329 A CB -0.549 18.513 19.000 0.104 0.000 0.818 329 A HN 0.496 nan 8.150 nan 0.000 0.443 330 Q N -0.019 119.383 119.800 -0.663 0.000 2.020 330 Q HA -0.295 4.045 4.340 0.000 0.000 0.202 330 Q C 2.336 178.033 176.000 -0.506 0.000 0.982 330 Q CA 2.082 57.267 55.803 -1.030 0.000 0.838 330 Q CB -0.330 28.011 28.738 -0.663 0.000 0.899 330 Q HN 0.880 nan 8.270 nan 0.000 0.423 331 Q N -0.555 119.057 119.800 -0.312 0.000 2.124 331 Q HA -0.179 4.161 4.340 0.000 0.000 0.202 331 Q C 1.525 177.405 176.000 -0.201 0.000 0.977 331 Q CA 1.495 57.178 55.803 -0.200 0.000 0.850 331 Q CB -0.312 28.342 28.738 -0.140 0.000 0.901 331 Q HN 0.369 nan 8.270 nan 0.000 0.429 332 N N 0.668 119.180 118.700 -0.313 0.000 2.216 332 N HA -0.103 4.637 4.740 0.000 0.000 0.183 332 N C 1.882 177.266 175.510 -0.210 0.000 1.017 332 N CA 1.276 54.065 53.050 -0.435 0.000 0.861 332 N CB -0.195 37.651 38.487 -1.068 0.000 0.986 332 N HN 0.326 nan 8.380 nan 0.000 0.428 333 S N 1.241 116.878 115.700 -0.104 0.000 2.374 333 S HA -0.161 4.309 4.470 0.000 0.000 0.227 333 S C 1.680 176.326 174.600 0.077 0.000 1.037 333 S CA 1.352 59.632 58.200 0.133 0.000 1.024 333 S CB -0.037 63.228 63.200 0.108 0.000 0.861 333 S HN 0.341 nan 8.310 nan 0.000 0.456 334 E N 0.665 120.856 120.200 -0.016 0.000 2.072 334 E HA 0.005 4.355 4.350 0.000 0.000 0.190 334 E C 2.459 179.079 176.600 0.032 0.000 0.982 334 E CA 0.914 57.321 56.400 0.011 0.000 0.803 334 E CB -0.347 29.340 29.700 -0.022 0.000 0.755 334 E HN 0.622 nan 8.360 nan 0.000 0.453 335 A N 1.537 124.367 122.820 0.017 0.000 1.940 335 A HA -0.225 4.095 4.320 0.000 0.000 0.219 335 A C 2.307 179.951 177.584 0.099 0.000 1.176 335 A CA 1.921 53.986 52.037 0.047 0.000 0.631 335 A CB -0.731 18.287 19.000 0.030 0.000 0.814 335 A HN 0.329 nan 8.150 nan 0.000 0.446 336 S N -0.669 115.112 115.700 0.135 0.000 2.474 336 S HA 0.046 4.516 4.470 0.000 0.000 0.235 336 S C 1.297 175.971 174.600 0.124 0.000 0.997 336 S CA 1.238 59.538 58.200 0.167 0.000 0.949 336 S CB -0.408 62.923 63.200 0.217 0.000 0.766 336 S HN 0.441 nan 8.310 nan 0.000 0.517 337 L N 0.634 121.918 121.223 0.102 0.000 2.728 337 L HA 0.418 4.758 4.340 0.000 0.000 0.238 337 L C 1.513 178.433 176.870 0.083 0.000 1.143 337 L CA 0.141 55.032 54.840 0.086 0.000 0.937 337 L CB -0.163 41.939 42.059 0.072 0.000 1.225 337 L HN 0.485 nan 8.230 nan 0.000 0.507 338 G N 0.243 109.097 108.800 0.089 0.000 2.221 338 G HA2 -0.278 3.682 3.960 0.000 0.000 0.265 338 G HA3 -0.278 3.682 3.960 0.000 0.000 0.265 338 G C 0.459 175.396 174.900 0.061 0.000 1.041 338 G CA 0.582 45.732 45.100 0.083 0.000 0.807 338 G HN 0.340 nan 8.290 nan 0.000 0.502 339 S N -0.663 115.068 115.700 0.051 0.000 2.751 339 S HA 0.420 4.890 4.470 0.000 0.000 0.247 339 S C 0.552 175.166 174.600 0.024 0.000 1.103 339 S CA -0.304 57.919 58.200 0.038 0.000 1.090 339 S CB 0.557 63.780 63.200 0.040 0.000 0.928 339 S HN 0.612 nan 8.310 nan 0.000 0.502 355 K N -0.462 119.848 120.400 -0.149 0.000 2.536 355 K HA 0.671 4.992 4.320 0.000 0.000 0.269 355 K C -1.080 175.412 176.600 -0.179 0.000 0.965 355 K CA -0.518 55.664 56.287 -0.175 0.000 0.860 355 K CB 0.463 32.920 32.500 -0.071 0.000 1.423 355 K HN 0.644 nan 8.250 nan 0.000 0.438 356 Y N 0.396 120.710 120.300 0.023 0.000 2.425 356 Y HA 0.428 4.978 4.550 0.000 0.000 0.331 356 Y C 1.716 177.717 175.900 0.170 0.000 1.157 356 Y CA 0.174 58.341 58.100 0.112 0.000 1.372 356 Y CB 0.562 39.134 38.460 0.187 0.000 1.253 356 Y HN 0.696 nan 8.280 nan 0.000 0.536 357 I N 3.885 124.668 120.570 0.355 0.000 2.683 357 I HA -0.003 4.167 4.170 0.000 0.000 0.286 357 I C 0.035 176.424 176.117 0.454 0.000 1.175 357 I CA -0.787 60.700 61.300 0.310 0.000 1.429 357 I CB -1.019 37.108 38.000 0.211 0.000 1.371 357 I HN 0.750 nan 8.210 nan 0.000 0.569 358 Y N 0.000 120.485 120.300 0.308 0.000 2.660 358 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 358 Y CA 0.000 58.310 58.100 0.349 0.000 1.940 358 Y CB 0.000 38.590 38.460 0.217 0.000 1.050 358 Y HN 0.000 nan 8.280 nan 0.000 0.758