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 3hfa_1_S DATA FIRST_RESID 9 DATA SEQUENCE MEQAMRERSE LARKGIARAK SVVALAYAGG VLFVAENPSR SLQKISELYD DATA SEQUENCE RVGFAAAGKF NEFDNLRRGG IQFADTRGYA YDRRDVTGRQ LANVYAQTLG DATA SEQUENCE TIFTEQAKPY EVELCVAEVA HYGETKRPEL YRITYDGSIA DEPHFVVMGG DATA SEQUENCE TTEPIANALK ESYAENASLT DALRIAVAAL RAXXXXXXXX XXXXLGVASL DATA SEQUENCE EVAVLDANRP RRAFRRITGS ALQALL 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 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.307 176.300 0.012 0.000 1.140 9 M CA 0.000 55.303 55.300 0.005 0.000 0.988 9 M CB 0.000 32.600 32.600 0.001 0.000 1.302 10 E N 1.448 121.658 120.200 0.017 0.000 2.077 10 E HA -0.196 4.152 4.350 -0.002 0.000 0.193 10 E C 1.921 178.538 176.600 0.027 0.000 0.989 10 E CA 2.029 58.445 56.400 0.027 0.000 0.800 10 E CB 0.156 29.872 29.700 0.025 0.000 0.746 10 E HN 0.751 nan 8.360 nan 0.000 0.452 11 Q N -0.210 119.601 119.800 0.018 0.000 2.084 11 Q HA -0.187 4.152 4.340 -0.002 0.000 0.202 11 Q C 2.047 178.053 176.000 0.010 0.000 0.978 11 Q CA 1.436 57.249 55.803 0.015 0.000 0.844 11 Q CB -0.156 28.587 28.738 0.009 0.000 0.898 11 Q HN 0.311 nan 8.270 nan 0.000 0.426 12 A N 0.648 123.468 122.820 -0.001 0.000 1.902 12 A HA -0.179 4.139 4.320 -0.002 0.000 0.217 12 A C 2.039 179.605 177.584 -0.029 0.000 1.181 12 A CA 1.487 53.511 52.037 -0.021 0.000 0.623 12 A CB -0.443 18.537 19.000 -0.032 0.000 0.818 12 A HN 0.407 nan 8.150 nan 0.000 0.443 13 M N -0.959 118.639 119.600 -0.002 0.000 2.159 13 M HA -0.083 4.396 4.480 -0.002 0.000 0.263 13 M C 2.181 178.545 176.300 0.106 0.000 1.063 13 M CA 1.532 56.853 55.300 0.036 0.000 1.110 13 M CB -1.165 31.494 32.600 0.097 0.000 1.374 13 M HN 0.538 nan 8.290 nan 0.000 0.411 14 R N 0.475 121.024 120.500 0.082 0.000 2.081 14 R HA -0.148 4.191 4.340 -0.002 0.000 0.235 14 R C 1.941 178.285 176.300 0.073 0.000 1.131 14 R CA 1.560 57.714 56.100 0.090 0.000 0.960 14 R CB 0.034 30.369 30.300 0.059 0.000 0.856 14 R HN 0.459 nan 8.270 nan 0.000 0.436 15 E N -0.385 119.834 120.200 0.033 0.000 2.106 15 E HA -0.158 4.191 4.350 -0.002 0.000 0.192 15 E C 2.133 178.732 176.600 -0.002 0.000 0.984 15 E CA 0.901 57.307 56.400 0.010 0.000 0.806 15 E CB 0.064 29.760 29.700 -0.007 0.000 0.750 15 E HN 0.342 nan 8.360 nan 0.000 0.458 16 R N 0.434 120.918 120.500 -0.028 0.000 2.075 16 R HA -0.071 4.268 4.340 -0.002 0.000 0.232 16 R C 2.581 178.935 176.300 0.090 0.000 1.126 16 R CA 1.257 57.302 56.100 -0.092 0.000 0.963 16 R CB -0.367 29.696 30.300 -0.396 0.000 0.858 16 R HN 0.006 nan 8.270 nan 0.000 0.435 17 S N 0.732 116.598 115.700 0.277 0.000 2.368 17 S HA -0.165 4.304 4.470 -0.002 0.000 0.224 17 S C 1.879 176.499 174.600 0.033 0.000 1.029 17 S CA 1.307 59.710 58.200 0.339 0.000 0.988 17 S CB -0.021 63.426 63.200 0.412 0.000 0.838 17 S HN 0.198 nan 8.310 nan 0.000 0.462 18 E N 1.215 121.441 120.200 0.043 0.000 2.110 18 E HA -0.056 4.292 4.350 -0.002 0.000 0.193 18 E C 1.959 178.531 176.600 -0.046 0.000 0.988 18 E CA 1.094 57.495 56.400 0.002 0.000 0.804 18 E CB -0.511 29.200 29.700 0.018 0.000 0.745 18 E HN 0.599 nan 8.360 nan 0.000 0.458 19 L N -0.584 120.609 121.223 -0.050 0.000 2.056 19 L HA -0.101 4.237 4.340 -0.002 0.000 0.207 19 L C 2.176 178.983 176.870 -0.105 0.000 1.078 19 L CA 1.650 56.455 54.840 -0.058 0.000 0.749 19 L CB -0.379 41.655 42.059 -0.041 0.000 0.901 19 L HN 0.215 nan 8.230 nan 0.000 0.433 20 A N -0.087 122.612 122.820 -0.202 0.000 1.873 20 A HA -0.240 4.079 4.320 -0.002 0.000 0.215 20 A C 2.429 179.793 177.584 -0.367 0.000 1.186 20 A CA 1.664 53.497 52.037 -0.340 0.000 0.616 20 A CB -0.669 17.925 19.000 -0.678 0.000 0.823 20 A HN 0.478 nan 8.150 nan 0.000 0.442 21 R N -0.158 120.086 120.500 -0.428 0.000 2.091 21 R HA -0.164 4.175 4.340 -0.002 0.000 0.238 21 R C 2.163 178.432 176.300 -0.051 0.000 1.136 21 R CA 1.951 57.959 56.100 -0.153 0.000 0.959 21 R CB -0.216 30.061 30.300 -0.037 0.000 0.856 21 R HN 0.539 nan 8.270 nan 0.000 0.437 22 K N -1.120 119.248 120.400 -0.054 0.000 2.025 22 K HA -0.070 4.249 4.320 -0.002 0.000 0.207 22 K C 2.067 178.661 176.600 -0.010 0.000 1.049 22 K CA 1.300 57.575 56.287 -0.019 0.000 0.933 22 K CB -0.285 32.204 32.500 -0.017 0.000 0.714 22 K HN 0.319 nan 8.250 nan 0.000 0.438 23 G N 1.577 110.364 108.800 -0.022 0.000 2.440 23 G HA2 -0.242 3.716 3.960 -0.002 0.000 0.218 23 G HA3 -0.242 3.716 3.960 -0.002 0.000 0.218 23 G C 1.512 176.427 174.900 0.025 0.000 1.154 23 G CA 0.821 45.921 45.100 -0.000 0.000 0.767 23 G HN 0.144 nan 8.290 nan 0.000 0.552 24 I N 1.334 121.921 120.570 0.027 0.000 2.252 24 I HA -0.124 4.045 4.170 -0.002 0.000 0.245 24 I C 3.246 179.395 176.117 0.053 0.000 1.102 24 I CA 0.910 62.246 61.300 0.061 0.000 1.385 24 I CB -0.225 37.828 38.000 0.089 0.000 1.064 24 I HN 0.232 nan 8.210 nan 0.000 0.414 25 A N 0.437 123.281 122.820 0.040 0.000 2.070 25 A HA -0.210 4.108 4.320 -0.002 0.000 0.220 25 A C 2.381 179.985 177.584 0.032 0.000 1.159 25 A CA 1.386 53.445 52.037 0.037 0.000 0.656 25 A CB -0.613 18.405 19.000 0.030 0.000 0.800 25 A HN 0.367 nan 8.150 nan 0.000 0.453 26 R N -0.955 119.564 120.500 0.031 0.000 2.297 26 R HA 0.309 4.648 4.340 -0.002 0.000 0.197 26 R C 0.753 177.077 176.300 0.039 0.000 0.943 26 R CA 0.551 56.669 56.100 0.029 0.000 1.038 26 R CB -0.125 30.188 30.300 0.022 0.000 0.957 26 R HN 0.485 nan 8.270 nan 0.000 0.484 27 A N 0.852 123.703 122.820 0.051 0.000 2.252 27 A HA 0.354 4.673 4.320 -0.002 0.000 0.305 27 A C -0.543 177.077 177.584 0.059 0.000 1.097 27 A CA -0.524 51.554 52.037 0.069 0.000 0.849 27 A CB 0.615 19.675 19.000 0.100 0.000 1.142 27 A HN 0.193 nan 8.150 nan 0.000 0.499 28 K N 0.397 120.837 120.400 0.067 0.000 2.168 28 K HA 0.391 4.710 4.320 -0.002 0.000 0.258 28 K C -0.130 176.495 176.600 0.042 0.000 1.010 28 K CA -0.069 56.249 56.287 0.051 0.000 0.929 28 K CB 0.708 33.241 32.500 0.055 0.000 0.998 28 K HN 0.604 nan 8.250 nan 0.000 0.479 29 S N 0.546 116.264 115.700 0.030 0.000 2.646 29 S HA 0.485 4.954 4.470 -0.002 0.000 0.276 29 S C -0.605 174.006 174.600 0.018 0.000 1.222 29 S CA -0.887 57.326 58.200 0.022 0.000 1.014 29 S CB 1.328 64.540 63.200 0.020 0.000 0.991 29 S HN 0.298 nan 8.310 nan 0.000 0.533 30 V N 1.719 121.642 119.914 0.014 0.000 2.888 30 V HA 0.676 4.795 4.120 -0.002 0.000 0.309 30 V C -0.689 175.431 176.094 0.042 0.000 1.114 30 V CA -0.878 61.437 62.300 0.024 0.000 0.940 30 V CB 1.782 33.600 31.823 -0.008 0.000 1.021 30 V HN 0.776 nan 8.190 nan 0.000 0.426 31 V N 0.347 120.300 119.914 0.065 0.000 2.876 31 V HA 1.067 5.186 4.120 -0.002 0.000 0.312 31 V C -0.261 175.891 176.094 0.095 0.000 1.085 31 V CA -0.770 61.570 62.300 0.067 0.000 0.945 31 V CB 1.832 33.668 31.823 0.021 0.000 1.017 31 V HN 1.461 nan 8.190 nan 0.000 0.428 32 A N 4.278 127.142 122.820 0.073 0.000 2.343 32 A HA 0.937 5.256 4.320 -0.002 0.000 0.308 32 A C -1.327 176.250 177.584 -0.011 0.000 1.092 32 A CA -0.548 51.463 52.037 -0.044 0.000 0.751 32 A CB 1.293 20.256 19.000 -0.062 0.000 1.203 32 A HN 0.979 nan 8.150 nan 0.000 0.452 33 L N 1.750 122.954 121.223 -0.030 0.000 2.385 33 L HA 0.703 5.042 4.340 -0.002 0.000 0.273 33 L C 0.615 177.582 176.870 0.162 0.000 0.990 33 L CA -0.222 54.688 54.840 0.115 0.000 0.821 33 L CB 1.692 43.858 42.059 0.178 0.000 1.279 33 L HN 0.838 nan 8.230 nan 0.000 0.412 34 A N 2.876 125.821 122.820 0.209 0.000 2.425 34 A HA 0.580 4.899 4.320 -0.002 0.000 0.249 34 A C -0.831 176.965 177.584 0.354 0.000 1.084 34 A CA 0.151 52.311 52.037 0.204 0.000 0.781 34 A CB -0.004 19.094 19.000 0.165 0.000 1.019 34 A HN 0.777 nan 8.150 nan 0.000 0.490 35 Y N -2.229 118.117 120.300 0.078 0.000 2.689 35 Y HA 0.620 5.169 4.550 -0.002 0.000 0.333 35 Y C 0.881 176.792 175.900 0.019 0.000 1.190 35 Y CA -0.418 57.708 58.100 0.043 0.000 1.063 35 Y CB 0.818 39.286 38.460 0.012 0.000 1.294 35 Y HN 0.693 nan 8.280 nan 0.000 0.466 36 A N 0.851 123.683 122.820 0.020 0.000 1.908 36 A HA 0.021 4.339 4.320 -0.002 0.000 0.218 36 A C 1.861 179.274 177.584 -0.285 0.000 1.181 36 A CA 2.031 54.018 52.037 -0.083 0.000 0.627 36 A CB -1.597 17.422 19.000 0.032 0.000 0.818 36 A HN 1.272 nan 8.150 nan 0.000 0.445 37 G N -2.343 106.110 108.800 -0.579 0.000 2.985 37 G HA2 0.452 4.411 3.960 -0.002 0.000 0.209 37 G HA3 0.452 4.411 3.960 -0.002 0.000 0.209 37 G C 0.701 175.132 174.900 -0.782 0.000 1.165 37 G CA 0.809 45.590 45.100 -0.532 0.000 0.776 37 G HN 1.451 nan 8.290 nan 0.000 0.541 38 G N -1.396 106.675 108.800 -1.215 0.000 2.366 38 G HA2 0.225 4.184 3.960 -0.002 0.000 0.190 38 G HA3 0.225 4.184 3.960 -0.002 0.000 0.190 38 G C -1.576 173.037 174.900 -0.478 0.000 1.299 38 G CA -0.081 44.644 45.100 -0.625 0.000 1.056 38 G HN 0.550 nan 8.290 nan 0.000 0.468 39 V N 0.836 120.706 119.914 -0.073 0.000 2.555 39 V HA 0.721 4.840 4.120 -0.002 0.000 0.302 39 V C -0.475 175.651 176.094 0.054 0.000 1.038 39 V CA -0.603 61.699 62.300 0.003 0.000 0.887 39 V CB 1.449 33.160 31.823 -0.185 0.000 0.991 39 V HN 0.954 nan 8.190 nan 0.000 0.434 40 L N 5.202 126.419 121.223 -0.010 0.000 2.307 40 L HA 0.699 5.038 4.340 -0.002 0.000 0.284 40 L C -1.232 175.477 176.870 -0.268 0.000 1.023 40 L CA 0.184 54.959 54.840 -0.108 0.000 0.810 40 L CB 1.119 43.082 42.059 -0.160 0.000 1.231 40 L HN 0.436 nan 8.230 nan 0.000 0.423 41 F N 4.789 124.776 119.950 0.061 0.000 2.444 41 F HA 0.678 5.204 4.527 -0.002 0.000 0.342 41 F C -0.245 175.570 175.800 0.025 0.000 1.121 41 F CA -0.658 57.376 58.000 0.057 0.000 0.997 41 F CB 1.980 41.040 39.000 0.099 0.000 1.130 41 F HN 0.143 nan 8.300 nan 0.000 0.454 42 V N 2.851 122.877 119.914 0.187 0.000 2.569 42 V HA 0.839 4.957 4.120 -0.002 0.000 0.301 42 V C -0.611 175.536 176.094 0.089 0.000 1.044 42 V CA -0.890 61.472 62.300 0.103 0.000 0.874 42 V CB 1.479 33.326 31.823 0.040 0.000 1.002 42 V HN 0.892 nan 8.190 nan 0.000 0.424 43 A N 3.113 125.979 122.820 0.075 0.000 2.386 43 A HA 0.739 5.058 4.320 -0.002 0.000 0.311 43 A C -0.338 177.272 177.584 0.043 0.000 1.068 43 A CA -0.678 51.391 52.037 0.053 0.000 0.743 43 A CB 1.087 20.115 19.000 0.047 0.000 1.258 43 A HN 0.804 nan 8.150 nan 0.000 0.429 44 E N 1.578 121.799 120.200 0.035 0.000 2.383 44 E HA 0.098 4.447 4.350 -0.002 0.000 0.257 44 E C -0.787 175.838 176.600 0.042 0.000 1.079 44 E CA 0.273 56.692 56.400 0.033 0.000 0.934 44 E CB 0.261 29.978 29.700 0.028 0.000 0.978 44 E HN 0.444 nan 8.360 nan 0.000 0.462 45 N N 4.824 123.548 118.700 0.040 0.000 2.599 45 N HA 0.174 4.913 4.740 -0.002 0.000 0.283 45 N C -2.518 173.010 175.510 0.030 0.000 1.160 45 N CA -1.794 51.283 53.050 0.046 0.000 0.869 45 N CB 1.500 40.025 38.487 0.063 0.000 1.448 45 N HN 0.052 nan 8.380 nan 0.000 0.535 46 P HA 0.004 nan 4.420 nan 0.000 0.220 46 P C 0.368 177.670 177.300 0.002 0.000 1.152 46 P CA 0.489 63.595 63.100 0.009 0.000 0.812 46 P CB 0.238 31.940 31.700 0.004 0.000 0.792 47 S N 0.485 116.183 115.700 -0.005 0.000 2.563 47 S HA -0.016 4.453 4.470 -0.002 0.000 0.284 47 S C 1.623 176.220 174.600 -0.005 0.000 1.331 47 S CA -0.377 57.810 58.200 -0.021 0.000 1.047 47 S CB 0.343 63.510 63.200 -0.055 0.000 0.859 47 S HN 0.115 nan 8.310 nan 0.000 0.514 48 R N 2.055 122.549 120.500 -0.010 0.000 2.127 48 R HA 0.041 4.380 4.340 -0.002 0.000 0.217 48 R C 1.471 177.778 176.300 0.010 0.000 1.074 48 R CA 1.354 57.456 56.100 0.003 0.000 0.991 48 R CB -0.476 29.824 30.300 -0.001 0.000 0.895 48 R HN 0.666 nan 8.270 nan 0.000 0.450 49 S N -0.045 115.652 115.700 -0.005 0.000 2.628 49 S HA 0.302 4.771 4.470 -0.002 0.000 0.246 49 S C 0.609 175.211 174.600 0.004 0.000 1.062 49 S CA -0.715 57.489 58.200 0.006 0.000 1.028 49 S CB 0.204 63.402 63.200 -0.004 0.000 0.985 49 S HN 0.063 nan 8.310 nan 0.000 0.551 50 L N 2.381 123.572 121.223 -0.053 0.000 2.305 50 L HA 0.496 4.835 4.340 -0.002 0.000 0.281 50 L C -0.222 176.696 176.870 0.079 0.000 1.085 50 L CA -0.210 54.560 54.840 -0.117 0.000 0.813 50 L CB 1.007 42.804 42.059 -0.436 0.000 1.157 50 L HN 0.239 nan 8.230 nan 0.000 0.436 51 Q N 2.368 122.339 119.800 0.285 0.000 2.365 51 Q HA 0.322 4.661 4.340 -0.002 0.000 0.269 51 Q C -0.309 175.967 176.000 0.459 0.000 1.061 51 Q CA -0.741 55.244 55.803 0.304 0.000 0.816 51 Q CB 2.379 31.256 28.738 0.232 0.000 1.325 51 Q HN 0.515 nan 8.270 nan 0.000 0.446 52 K N 0.854 121.426 120.400 0.287 0.000 2.402 52 K HA 0.367 4.685 4.320 -0.002 0.000 0.204 52 K C -0.015 176.589 176.600 0.006 0.000 1.056 52 K CA 0.075 56.433 56.287 0.118 0.000 1.069 52 K CB 0.743 33.212 32.500 -0.052 0.000 0.888 52 K HN 0.355 nan 8.250 nan 0.000 0.546 53 I N 0.844 121.468 120.570 0.090 0.000 2.569 53 I HA 0.321 4.490 4.170 -0.002 0.000 0.296 53 I C -0.796 175.385 176.117 0.106 0.000 1.028 53 I CA -0.950 60.364 61.300 0.024 0.000 1.082 53 I CB 2.196 40.212 38.000 0.026 0.000 1.264 53 I HN 0.015 nan 8.210 nan 0.000 0.429 54 S N 3.732 119.408 115.700 -0.039 0.000 2.547 54 S HA 0.257 4.726 4.470 -0.002 0.000 0.270 54 S C -1.260 172.844 174.600 -0.827 0.000 1.150 54 S CA -0.733 57.250 58.200 -0.361 0.000 0.850 54 S CB 1.751 64.842 63.200 -0.181 0.000 1.118 54 S HN 0.693 nan 8.310 nan 0.000 0.461 55 E N 2.389 121.804 120.200 -1.308 0.000 2.373 55 E HA 0.327 4.676 4.350 -0.002 0.000 0.267 55 E C 0.125 176.553 176.600 -0.287 0.000 1.032 55 E CA -0.241 55.648 56.400 -0.852 0.000 0.889 55 E CB 0.564 29.861 29.700 -0.672 0.000 0.984 55 E HN 0.664 nan 8.360 nan 0.000 0.425 56 L N 3.359 124.551 121.223 -0.051 0.000 2.515 56 L HA 0.267 4.606 4.340 -0.002 0.000 0.202 56 L C 0.056 177.060 176.870 0.222 0.000 1.056 56 L CA -0.021 54.868 54.840 0.081 0.000 0.847 56 L CB 0.397 42.561 42.059 0.176 0.000 1.131 56 L HN 0.589 nan 8.230 nan 0.000 0.484 57 Y N -0.777 119.553 120.300 0.050 0.000 2.840 57 Y HA 0.137 4.686 4.550 -0.002 0.000 0.324 57 Y C 0.342 176.296 175.900 0.089 0.000 1.378 57 Y CA -1.078 57.063 58.100 0.069 0.000 1.077 57 Y CB 0.730 39.244 38.460 0.090 0.000 1.361 57 Y HN -0.093 nan 8.280 nan 0.000 0.459 58 D N 0.287 120.613 120.400 -0.124 0.000 2.204 58 D HA -0.198 4.441 4.640 -0.002 0.000 0.189 58 D C 1.041 177.391 176.300 0.083 0.000 1.006 58 D CA 1.932 55.911 54.000 -0.034 0.000 0.855 58 D CB 0.112 40.913 40.800 0.001 0.000 0.946 58 D HN 0.370 nan 8.370 nan 0.000 0.448 59 R N -0.266 120.300 120.500 0.110 0.000 2.509 59 R HA 0.251 4.590 4.340 -0.002 0.000 0.300 59 R C -0.442 175.948 176.300 0.151 0.000 0.985 59 R CA -0.031 56.101 56.100 0.053 0.000 1.092 59 R CB 1.388 31.580 30.300 -0.180 0.000 1.237 59 R HN 0.045 nan 8.270 nan 0.000 0.546 60 V N 0.189 120.239 119.914 0.226 0.000 2.540 60 V HA 0.672 4.791 4.120 -0.002 0.000 0.302 60 V C 0.417 176.685 176.094 0.290 0.000 1.035 60 V CA -0.912 61.547 62.300 0.265 0.000 0.873 60 V CB 1.878 33.860 31.823 0.265 0.000 0.992 60 V HN 0.269 nan 8.190 nan 0.000 0.428 61 G N 2.397 111.417 108.800 0.368 0.000 2.600 61 G HA2 0.804 4.762 3.960 -0.002 0.000 0.303 61 G HA3 0.804 4.762 3.960 -0.002 0.000 0.303 61 G C -1.822 173.244 174.900 0.277 0.000 1.253 61 G CA -0.649 44.656 45.100 0.342 0.000 0.974 61 G HN 0.611 nan 8.290 nan 0.000 0.483 62 F N 0.205 120.035 119.950 -0.200 0.000 2.581 62 F HA 0.738 5.264 4.527 -0.002 0.000 0.311 62 F C -0.456 175.084 175.800 -0.433 0.000 1.113 62 F CA -0.695 57.190 58.000 -0.192 0.000 0.935 62 F CB 2.033 40.971 39.000 -0.103 0.000 1.232 62 F HN 0.811 nan 8.300 nan 0.000 0.445 63 A N 3.874 126.165 122.820 -0.882 0.000 2.515 63 A HA 0.986 5.305 4.320 -0.002 0.000 0.298 63 A C -1.799 175.219 177.584 -0.943 0.000 1.059 63 A CA -0.210 51.394 52.037 -0.722 0.000 0.698 63 A CB 1.484 20.287 19.000 -0.329 0.000 1.289 63 A HN 1.685 nan 8.150 nan 0.000 0.404 64 A N 0.105 122.448 122.820 -0.795 0.000 2.572 64 A HA 0.964 5.283 4.320 -0.002 0.000 0.295 64 A C -0.432 176.746 177.584 -0.676 0.000 1.072 64 A CA 0.029 51.569 52.037 -0.828 0.000 0.691 64 A CB 1.412 19.782 19.000 -1.050 0.000 1.291 64 A HN 2.535 nan 8.150 nan 0.000 0.404 65 A N 0.110 122.714 122.820 -0.361 0.000 2.401 65 A HA 1.021 5.340 4.320 -0.002 0.000 0.310 65 A C 0.454 178.106 177.584 0.113 0.000 1.075 65 A CA 0.241 52.210 52.037 -0.114 0.000 0.746 65 A CB 1.225 20.202 19.000 -0.039 0.000 1.277 65 A HN 2.894 nan 8.150 nan 0.000 0.425 66 G N 0.509 109.468 108.800 0.265 0.000 2.295 66 G HA2 0.034 3.992 3.960 -0.002 0.000 0.195 66 G HA3 0.034 3.992 3.960 -0.002 0.000 0.195 66 G C -0.431 174.665 174.900 0.327 0.000 1.269 66 G CA -0.258 45.009 45.100 0.280 0.000 1.170 66 G HN 0.853 nan 8.290 nan 0.000 0.511 67 K N 0.527 121.015 120.400 0.147 0.000 2.349 67 K HA 0.411 4.729 4.320 -0.002 0.000 0.288 67 K C 1.220 177.602 176.600 -0.362 0.000 1.058 67 K CA -0.190 56.074 56.287 -0.038 0.000 0.953 67 K CB 0.252 32.690 32.500 -0.103 0.000 0.997 67 K HN 0.444 nan 8.250 nan 0.000 0.477 68 F N 5.357 124.958 119.950 -0.581 0.000 2.069 68 F HA -0.276 4.250 4.527 -0.002 0.000 0.298 68 F C 1.706 176.958 175.800 -0.912 0.000 1.113 68 F CA 2.466 59.772 58.000 -1.157 0.000 1.214 68 F CB -0.310 38.395 39.000 -0.491 0.000 0.978 68 F HN 0.820 nan 8.300 nan 0.000 0.474 69 N N -0.477 117.942 118.700 -0.469 0.000 2.205 69 N HA -0.229 4.510 4.740 -0.002 0.000 0.186 69 N C 1.470 176.664 175.510 -0.526 0.000 1.015 69 N CA 1.833 54.620 53.050 -0.440 0.000 0.862 69 N CB -0.607 37.779 38.487 -0.168 0.000 0.986 69 N HN 0.533 nan 8.380 nan 0.000 0.429 70 E N -0.292 119.555 120.200 -0.588 0.000 2.051 70 E HA -0.092 4.257 4.350 -0.002 0.000 0.189 70 E C 1.560 177.987 176.600 -0.289 0.000 0.979 70 E CA 1.175 57.169 56.400 -0.677 0.000 0.803 70 E CB -0.220 28.871 29.700 -1.016 0.000 0.761 70 E HN 0.671 nan 8.360 nan 0.000 0.451 71 F N 0.972 120.822 119.950 -0.166 0.000 2.407 71 F HA 0.078 4.604 4.527 -0.002 0.000 0.299 71 F C 1.561 177.316 175.800 -0.075 0.000 1.097 71 F CA 0.851 58.846 58.000 -0.009 0.000 1.422 71 F CB -0.609 38.428 39.000 0.062 0.000 1.067 71 F HN -0.124 nan 8.300 nan 0.000 0.539 72 D N 0.531 120.714 120.400 -0.362 0.000 2.144 72 D HA -0.186 4.453 4.640 -0.002 0.000 0.200 72 D C 1.974 178.160 176.300 -0.189 0.000 0.978 72 D CA 1.293 55.069 54.000 -0.372 0.000 0.833 72 D CB -0.268 39.977 40.800 -0.925 0.000 0.961 72 D HN 0.139 nan 8.370 nan 0.000 0.470 73 N N -0.018 118.597 118.700 -0.142 0.000 2.061 73 N HA -0.147 4.592 4.740 -0.002 0.000 0.193 73 N C 1.987 177.549 175.510 0.086 0.000 1.030 73 N CA 0.875 53.927 53.050 0.005 0.000 0.856 73 N CB -0.280 38.270 38.487 0.105 0.000 1.023 73 N HN 0.319 nan 8.380 nan 0.000 0.424 74 L N 0.740 122.069 121.223 0.177 0.000 2.093 74 L HA -0.080 4.259 4.340 -0.002 0.000 0.208 74 L C 2.677 179.653 176.870 0.176 0.000 1.085 74 L CA 0.698 55.705 54.840 0.277 0.000 0.755 74 L CB -0.309 41.947 42.059 0.330 0.000 0.904 74 L HN 0.163 nan 8.230 nan 0.000 0.435 75 R N 0.581 120.996 120.500 -0.142 0.000 2.080 75 R HA -0.189 4.150 4.340 -0.002 0.000 0.236 75 R C 2.494 178.647 176.300 -0.244 0.000 1.137 75 R CA 1.728 57.464 56.100 -0.605 0.000 0.943 75 R CB -0.109 29.766 30.300 -0.709 0.000 0.846 75 R HN 0.258 nan 8.270 nan 0.000 0.431 76 R N -0.757 119.665 120.500 -0.130 0.000 2.096 76 R HA -0.085 4.254 4.340 -0.002 0.000 0.235 76 R C 2.380 178.674 176.300 -0.009 0.000 1.127 76 R CA 1.285 57.347 56.100 -0.063 0.000 0.968 76 R CB -0.509 29.765 30.300 -0.044 0.000 0.861 76 R HN 0.420 nan 8.270 nan 0.000 0.440 77 G N 0.181 109.000 108.800 0.031 0.000 2.422 77 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.218 77 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.218 77 G C 1.474 176.395 174.900 0.035 0.000 1.146 77 G CA 0.835 45.965 45.100 0.051 0.000 0.769 77 G HN 0.458 nan 8.290 nan 0.000 0.547 78 G N 0.901 109.719 108.800 0.030 0.000 2.402 78 G HA2 -0.109 3.850 3.960 -0.002 0.000 0.216 78 G HA3 -0.109 3.850 3.960 -0.002 0.000 0.216 78 G C 1.766 176.701 174.900 0.058 0.000 1.162 78 G CA 0.683 45.760 45.100 -0.039 0.000 0.777 78 G HN 0.432 nan 8.290 nan 0.000 0.539 79 I N 0.296 120.884 120.570 0.030 0.000 2.226 79 I HA -0.186 3.982 4.170 -0.002 0.000 0.245 79 I C 2.818 178.973 176.117 0.063 0.000 1.100 79 I CA 1.395 62.723 61.300 0.047 0.000 1.374 79 I CB -0.128 37.868 38.000 -0.005 0.000 1.057 79 I HN 0.200 nan 8.210 nan 0.000 0.413 80 Q N 1.049 120.879 119.800 0.049 0.000 2.061 80 Q HA -0.265 4.074 4.340 -0.002 0.000 0.204 80 Q C 2.085 178.118 176.000 0.056 0.000 0.984 80 Q CA 2.049 57.879 55.803 0.044 0.000 0.846 80 Q CB -0.564 28.198 28.738 0.040 0.000 0.902 80 Q HN 0.483 nan 8.270 nan 0.000 0.421 81 F N 0.218 120.130 119.950 -0.063 0.000 2.075 81 F HA -0.111 4.415 4.527 -0.002 0.000 0.297 81 F C 1.956 177.701 175.800 -0.090 0.000 1.113 81 F CA 1.756 59.706 58.000 -0.084 0.000 1.218 81 F CB -0.747 38.166 39.000 -0.145 0.000 0.984 81 F HN 0.163 nan 8.300 nan 0.000 0.472 82 A N 0.134 122.965 122.820 0.019 0.000 1.858 82 A HA -0.216 4.103 4.320 -0.002 0.000 0.216 82 A C 1.968 179.406 177.584 -0.244 0.000 1.190 82 A CA 2.092 54.012 52.037 -0.195 0.000 0.617 82 A CB -1.156 17.803 19.000 -0.069 0.000 0.827 82 A HN 0.460 nan 8.150 nan 0.000 0.443 83 D N -0.773 119.639 120.400 0.021 0.000 2.144 83 D HA -0.078 4.561 4.640 -0.002 0.000 0.199 83 D C 2.017 178.344 176.300 0.044 0.000 0.984 83 D CA 1.732 55.817 54.000 0.143 0.000 0.834 83 D CB -0.574 40.300 40.800 0.123 0.000 0.955 83 D HN 0.414 nan 8.370 nan 0.000 0.465 84 T N 0.911 115.428 114.554 -0.062 0.000 2.737 84 T HA -0.092 4.256 4.350 -0.002 0.000 0.265 84 T C 1.933 176.577 174.700 -0.093 0.000 1.038 84 T CA 0.719 62.779 62.100 -0.068 0.000 1.144 84 T CB 0.148 68.945 68.868 -0.117 0.000 0.866 84 T HN -0.008 nan 8.240 nan 0.000 0.434 85 R N 0.910 121.246 120.500 -0.273 0.000 2.083 85 R HA -0.010 4.329 4.340 -0.002 0.000 0.237 85 R C 2.801 179.099 176.300 -0.003 0.000 1.137 85 R CA 1.646 57.637 56.100 -0.180 0.000 0.951 85 R CB -1.468 28.562 30.300 -0.449 0.000 0.851 85 R HN 0.508 nan 8.270 nan 0.000 0.434 86 G N -0.450 108.305 108.800 -0.075 0.000 2.442 86 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.219 86 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.219 86 G C 1.468 176.458 174.900 0.149 0.000 1.141 86 G CA 0.823 45.971 45.100 0.080 0.000 0.763 86 G HN 0.398 nan 8.290 nan 0.000 0.554 87 Y N 1.688 121.994 120.300 0.010 0.000 2.286 87 Y HA 0.254 4.804 4.550 -0.000 0.000 0.293 87 Y C 2.810 178.656 175.900 -0.090 0.000 1.124 87 Y CA 0.949 59.039 58.100 -0.018 0.000 1.178 87 Y CB -0.193 38.251 38.460 -0.026 0.000 1.010 87 Y HN 0.226 nan 8.280 nan 0.000 0.536 88 A N -1.223 121.499 122.820 -0.163 0.000 1.968 88 A HA -0.006 4.313 4.320 -0.002 0.000 0.217 88 A C 0.990 178.159 177.584 -0.693 0.000 1.169 88 A CA 1.289 53.053 52.037 -0.455 0.000 0.638 88 A CB -0.609 18.105 19.000 -0.476 0.000 0.812 88 A HN 0.544 nan 8.150 nan 0.000 0.446 89 Y N -1.482 118.745 120.300 -0.121 0.000 2.756 89 Y HA 0.504 5.051 4.550 -0.005 0.000 0.131 89 Y C 0.343 176.195 175.900 -0.080 0.000 0.878 89 Y CA -0.138 57.903 58.100 -0.097 0.000 1.735 89 Y CB 0.010 38.421 38.460 -0.082 0.000 1.144 89 Y HN 0.235 nan 8.280 nan 0.000 0.356 90 D N -1.812 118.684 120.400 0.160 0.000 2.602 90 D HA 0.339 4.977 4.640 -0.002 0.000 0.236 90 D C 0.301 176.682 176.300 0.134 0.000 1.209 90 D CA -0.526 53.532 54.000 0.096 0.000 0.831 90 D CB 1.426 42.265 40.800 0.065 0.000 1.478 90 D HN 0.146 nan 8.370 nan 0.000 0.438 91 R N 0.441 121.053 120.500 0.186 0.000 2.113 91 R HA -0.106 4.233 4.340 -0.002 0.000 0.244 91 R C 1.545 178.018 176.300 0.288 0.000 1.142 91 R CA 0.908 57.213 56.100 0.342 0.000 0.953 91 R CB -0.170 30.317 30.300 0.313 0.000 0.860 91 R HN 0.293 nan 8.270 nan 0.000 0.438 92 R N 0.947 121.541 120.500 0.156 0.000 2.293 92 R HA -0.067 4.272 4.340 -0.002 0.000 0.219 92 R C 0.903 177.246 176.300 0.071 0.000 1.091 92 R CA 0.896 57.043 56.100 0.078 0.000 1.004 92 R CB -0.229 30.039 30.300 -0.052 0.000 0.865 92 R HN 0.385 nan 8.270 nan 0.000 0.469 93 D N -0.098 120.336 120.400 0.055 0.000 2.348 93 D HA 0.000 4.639 4.640 -0.002 0.000 0.211 93 D C 0.151 176.431 176.300 -0.034 0.000 0.998 93 D CA 0.240 54.236 54.000 -0.007 0.000 0.873 93 D CB 0.606 41.381 40.800 -0.041 0.000 0.925 93 D HN -0.099 nan 8.370 nan 0.000 0.524 94 V N 1.990 121.886 119.914 -0.029 0.000 2.488 94 V HA 0.225 4.343 4.120 -0.002 0.000 0.277 94 V C 0.735 176.850 176.094 0.036 0.000 1.046 94 V CA -0.032 62.203 62.300 -0.109 0.000 0.986 94 V CB 1.185 32.716 31.823 -0.487 0.000 0.989 94 V HN 0.144 nan 8.190 nan 0.000 0.475 95 T N 1.202 115.779 114.554 0.039 0.000 2.906 95 T HA 0.566 4.915 4.350 -0.002 0.000 0.295 95 T C 1.132 175.880 174.700 0.079 0.000 1.075 95 T CA -0.002 62.151 62.100 0.088 0.000 1.005 95 T CB 1.860 70.771 68.868 0.072 0.000 1.136 95 T HN 0.618 nan 8.240 nan 0.000 0.498 96 G N 0.301 109.178 108.800 0.129 0.000 2.422 96 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.218 96 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.218 96 G C 1.435 176.297 174.900 -0.064 0.000 1.146 96 G CA 0.606 45.796 45.100 0.150 0.000 0.769 96 G HN 0.829 nan 8.290 nan 0.000 0.547 97 R N -0.039 120.384 120.500 -0.128 0.000 2.083 97 R HA -0.125 4.214 4.340 -0.002 0.000 0.237 97 R C 2.631 178.744 176.300 -0.312 0.000 1.137 97 R CA 1.962 57.796 56.100 -0.443 0.000 0.951 97 R CB -0.367 29.840 30.300 -0.155 0.000 0.851 97 R HN 0.486 nan 8.270 nan 0.000 0.434 98 Q N 0.237 119.953 119.800 -0.139 0.000 2.061 98 Q HA -0.185 4.154 4.340 -0.002 0.000 0.204 98 Q C 2.238 178.134 176.000 -0.173 0.000 0.984 98 Q CA 1.829 57.577 55.803 -0.091 0.000 0.846 98 Q CB -0.073 28.682 28.738 0.029 0.000 0.902 98 Q HN 0.365 nan 8.270 nan 0.000 0.421 99 L N -0.257 120.886 121.223 -0.134 0.000 2.046 99 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 99 L C 2.467 179.205 176.870 -0.220 0.000 1.077 99 L CA 1.125 55.829 54.840 -0.226 0.000 0.747 99 L CB -0.510 41.531 42.059 -0.029 0.000 0.896 99 L HN 0.276 nan 8.230 nan 0.000 0.432 100 A N -0.098 122.633 122.820 -0.148 0.000 1.902 100 A HA -0.262 4.057 4.320 -0.002 0.000 0.217 100 A C 2.166 179.665 177.584 -0.142 0.000 1.181 100 A CA 2.034 54.009 52.037 -0.103 0.000 0.623 100 A CB -0.727 18.031 19.000 -0.404 0.000 0.818 100 A HN 0.474 nan 8.150 nan 0.000 0.443 101 N N 0.190 118.747 118.700 -0.239 0.000 2.104 101 N HA -0.133 4.606 4.740 -0.002 0.000 0.190 101 N C 1.694 177.076 175.510 -0.213 0.000 1.024 101 N CA 1.748 54.679 53.050 -0.199 0.000 0.853 101 N CB -0.462 37.910 38.487 -0.191 0.000 1.008 101 N HN 0.204 nan 8.380 nan 0.000 0.424 102 V N 0.239 119.938 119.914 -0.358 0.000 2.548 102 V HA -0.162 3.957 4.120 -0.002 0.000 0.249 102 V C 1.555 177.450 176.094 -0.332 0.000 1.055 102 V CA 1.232 63.243 62.300 -0.481 0.000 1.065 102 V CB -0.572 30.640 31.823 -1.019 0.000 0.681 102 V HN 0.246 nan 8.190 nan 0.000 0.462 103 Y N 0.615 120.799 120.300 -0.192 0.000 2.200 103 Y HA -0.080 4.469 4.550 -0.001 0.000 0.290 103 Y C 2.511 178.361 175.900 -0.083 0.000 1.137 103 Y CA 1.091 59.134 58.100 -0.096 0.000 1.163 103 Y CB -1.202 37.241 38.460 -0.029 0.000 0.988 103 Y HN 0.283 nan 8.280 nan 0.000 0.518 104 A N -0.068 122.785 122.820 0.056 0.000 1.883 104 A HA -0.324 3.995 4.320 -0.002 0.000 0.217 104 A C 2.266 179.837 177.584 -0.022 0.000 1.186 104 A CA 2.136 54.171 52.037 -0.004 0.000 0.624 104 A CB -0.976 17.999 19.000 -0.041 0.000 0.822 104 A HN 0.553 nan 8.150 nan 0.000 0.444 105 Q N -0.965 118.805 119.800 -0.050 0.000 2.084 105 Q HA -0.161 4.178 4.340 -0.002 0.000 0.202 105 Q C 2.010 177.990 176.000 -0.034 0.000 0.978 105 Q CA 2.120 57.892 55.803 -0.051 0.000 0.844 105 Q CB -0.332 28.357 28.738 -0.080 0.000 0.898 105 Q HN 0.596 nan 8.270 nan 0.000 0.426 106 T N 1.488 116.022 114.554 -0.033 0.000 2.674 106 T HA -0.107 4.242 4.350 -0.002 0.000 0.265 106 T C 1.844 176.538 174.700 -0.009 0.000 1.039 106 T CA 1.257 63.345 62.100 -0.020 0.000 1.150 106 T CB -0.229 68.643 68.868 0.007 0.000 0.864 106 T HN 0.235 nan 8.240 nan 0.000 0.427 107 L N 0.673 121.914 121.223 0.030 0.000 2.083 107 L HA -0.006 4.333 4.340 -0.002 0.000 0.209 107 L C 2.941 179.849 176.870 0.064 0.000 1.083 107 L CA 1.168 56.031 54.840 0.037 0.000 0.752 107 L CB -0.856 41.240 42.059 0.062 0.000 0.899 107 L HN 0.377 nan 8.230 nan 0.000 0.433 108 G N -0.915 107.906 108.800 0.035 0.000 2.446 108 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.217 108 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.217 108 G C 1.559 176.517 174.900 0.097 0.000 1.168 108 G CA 1.349 46.485 45.100 0.060 0.000 0.771 108 G HN 0.277 nan 8.290 nan 0.000 0.551 109 T N 1.275 115.852 114.554 0.039 0.000 2.708 109 T HA -0.053 4.296 4.350 -0.002 0.000 0.266 109 T C 2.402 177.111 174.700 0.014 0.000 1.037 109 T CA 1.049 63.161 62.100 0.020 0.000 1.146 109 T CB -0.177 68.683 68.868 -0.012 0.000 0.865 109 T HN 0.240 nan 8.240 nan 0.000 0.435 110 I N 0.278 120.837 120.570 -0.019 0.000 2.208 110 I HA -0.157 4.012 4.170 -0.002 0.000 0.245 110 I C 2.113 178.250 176.117 0.034 0.000 1.097 110 I CA 1.349 62.602 61.300 -0.080 0.000 1.363 110 I CB -0.365 37.464 38.000 -0.284 0.000 1.051 110 I HN 0.154 nan 8.210 nan 0.000 0.413 111 F N 1.672 121.615 119.950 -0.012 0.000 2.171 111 F HA -0.261 4.265 4.527 -0.002 0.000 0.300 111 F C 2.661 178.484 175.800 0.039 0.000 1.090 111 F CA 2.031 60.062 58.000 0.052 0.000 1.293 111 F CB -0.314 38.743 39.000 0.094 0.000 1.013 111 F HN 0.144 nan 8.300 nan 0.000 0.486 112 T N -3.862 110.717 114.554 0.042 0.000 3.040 112 T HA 0.116 4.464 4.350 -0.002 0.000 0.252 112 T C 1.531 176.194 174.700 -0.062 0.000 1.064 112 T CA 0.851 62.926 62.100 -0.040 0.000 1.110 112 T CB -0.064 68.844 68.868 0.066 0.000 0.921 112 T HN 0.385 nan 8.240 nan 0.000 0.480 113 E N 0.383 120.559 120.200 -0.039 0.000 2.256 113 E HA 0.215 4.564 4.350 -0.002 0.000 0.198 113 E C 0.765 177.341 176.600 -0.041 0.000 0.908 113 E CA -0.279 56.100 56.400 -0.035 0.000 0.915 113 E CB 0.207 29.896 29.700 -0.020 0.000 0.890 113 E HN 0.347 nan 8.360 nan 0.000 0.484 114 Q N 0.524 120.298 119.800 -0.042 0.000 2.539 114 Q HA 0.004 4.343 4.340 -0.002 0.000 0.268 114 Q C 0.815 176.801 176.000 -0.024 0.000 1.109 114 Q CA 0.575 56.363 55.803 -0.025 0.000 0.968 114 Q CB 0.801 29.528 28.738 -0.018 0.000 1.309 114 Q HN 0.228 nan 8.270 nan 0.000 0.497 115 A N 2.658 125.477 122.820 -0.001 0.000 2.015 115 A HA -0.048 4.271 4.320 -0.002 0.000 0.219 115 A C 0.456 178.033 177.584 -0.012 0.000 1.163 115 A CA 1.489 53.521 52.037 -0.007 0.000 0.646 115 A CB -0.039 18.965 19.000 0.006 0.000 0.806 115 A HN 0.516 nan 8.150 nan 0.000 0.448 116 K N -0.336 120.073 120.400 0.016 0.000 2.525 116 K HA 0.448 4.767 4.320 -0.002 0.000 0.254 116 K C -3.334 173.312 176.600 0.076 0.000 0.934 116 K CA -2.172 54.126 56.287 0.018 0.000 0.802 116 K CB 1.898 34.417 32.500 0.031 0.000 1.295 116 K HN -0.128 nan 8.250 nan 0.000 0.433 117 P HA 0.000 nan 4.420 nan 0.000 0.269 117 P C -1.019 176.476 177.300 0.324 0.000 1.215 117 P CA -0.117 63.080 63.100 0.161 0.000 0.780 117 P CB 0.170 31.958 31.700 0.147 0.000 0.898 118 Y N 0.838 121.224 120.300 0.143 0.000 2.465 118 Y HA 0.059 4.608 4.550 -0.002 0.000 0.331 118 Y C 1.147 177.125 175.900 0.130 0.000 1.102 118 Y CA -0.201 57.971 58.100 0.120 0.000 1.358 118 Y CB -0.170 38.370 38.460 0.133 0.000 1.213 118 Y HN 0.393 nan 8.280 nan 0.000 0.525 119 E N 3.479 123.765 120.200 0.144 0.000 2.028 119 E HA 0.358 4.706 4.350 -0.002 0.000 0.275 119 E C -0.706 175.980 176.600 0.144 0.000 1.171 119 E CA -0.363 56.095 56.400 0.096 0.000 1.186 119 E CB 0.076 29.792 29.700 0.027 0.000 1.256 119 E HN 0.379 nan 8.360 nan 0.000 0.474 120 V N -1.403 118.645 119.914 0.224 0.000 3.114 120 V HA 0.593 4.711 4.120 -0.002 0.000 0.308 120 V C -0.908 175.295 176.094 0.181 0.000 1.168 120 V CA -1.025 61.410 62.300 0.224 0.000 1.015 120 V CB 2.472 34.461 31.823 0.276 0.000 1.050 120 V HN 0.312 nan 8.190 nan 0.000 0.433 121 E N 1.628 121.876 120.200 0.080 0.000 2.275 121 E HA 0.699 5.048 4.350 -0.002 0.000 0.270 121 E C -1.743 174.777 176.600 -0.133 0.000 0.882 121 E CA -0.729 55.673 56.400 0.003 0.000 0.758 121 E CB 2.175 31.887 29.700 0.018 0.000 1.195 121 E HN 0.832 nan 8.360 nan 0.000 0.419 122 L N 2.633 123.748 121.223 -0.180 0.000 2.334 122 L HA 0.634 4.972 4.340 -0.002 0.000 0.273 122 L C -0.592 176.124 176.870 -0.257 0.000 1.013 122 L CA -1.173 53.453 54.840 -0.357 0.000 0.816 122 L CB 1.882 43.675 42.059 -0.442 0.000 1.278 122 L HN 0.576 nan 8.230 nan 0.000 0.431 123 C N 2.984 122.091 119.300 -0.322 0.000 2.369 123 C HA 0.753 5.212 4.460 -0.002 0.000 0.322 123 C C -0.282 174.687 174.990 -0.034 0.000 1.258 123 C CA -0.328 58.632 59.018 -0.096 0.000 1.487 123 C CB 1.055 28.805 27.740 0.016 0.000 2.165 123 C HN 0.561 nan 8.230 nan 0.000 0.483 124 V N 5.761 125.766 119.914 0.151 0.000 2.459 124 V HA 0.829 4.947 4.120 -0.002 0.000 0.295 124 V C 0.485 176.791 176.094 0.354 0.000 1.029 124 V CA -0.035 62.437 62.300 0.286 0.000 0.874 124 V CB 1.374 33.399 31.823 0.335 0.000 0.985 124 V HN 1.158 nan 8.190 nan 0.000 0.438 125 A N 4.102 127.154 122.820 0.386 0.000 2.413 125 A HA 0.910 5.229 4.320 -0.002 0.000 0.307 125 A C -0.749 177.007 177.584 0.287 0.000 1.087 125 A CA -0.622 51.600 52.037 0.309 0.000 0.750 125 A CB 1.826 21.000 19.000 0.290 0.000 1.296 125 A HN 0.818 nan 8.150 nan 0.000 0.423 126 E N 0.607 120.922 120.200 0.193 0.000 2.292 126 E HA 0.578 4.926 4.350 -0.002 0.000 0.272 126 E C -1.161 175.485 176.600 0.076 0.000 0.881 126 E CA -0.701 55.792 56.400 0.156 0.000 0.754 126 E CB 2.113 31.917 29.700 0.174 0.000 1.201 126 E HN 0.861 nan 8.360 nan 0.000 0.425 127 V N 0.457 120.398 119.914 0.045 0.000 3.096 127 V HA 0.918 5.037 4.120 -0.002 0.000 0.319 127 V C 0.256 176.328 176.094 -0.036 0.000 1.103 127 V CA -0.560 61.739 62.300 -0.003 0.000 1.016 127 V CB 1.205 33.022 31.823 -0.010 0.000 1.090 127 V HN 0.835 nan 8.190 nan 0.000 0.449 128 A N 0.799 123.604 122.820 -0.025 0.000 2.448 128 A HA 0.332 4.651 4.320 -0.002 0.000 0.239 128 A C 0.407 177.979 177.584 -0.020 0.000 1.080 128 A CA -0.163 51.874 52.037 0.001 0.000 0.779 128 A CB -0.489 18.520 19.000 0.014 0.000 1.026 128 A HN 0.998 nan 8.150 nan 0.000 0.499 129 H N -0.499 118.615 119.070 0.074 0.000 2.679 129 H HA 0.049 4.604 4.556 -0.002 0.000 0.369 129 H C -0.374 175.020 175.328 0.111 0.000 1.178 129 H CA 0.549 56.661 56.048 0.106 0.000 1.419 129 H CB 0.352 30.175 29.762 0.102 0.000 1.458 129 H HN 0.675 nan 8.280 nan 0.000 0.605 130 Y N 0.616 121.006 120.300 0.151 0.000 2.805 130 Y HA -0.011 4.538 4.550 -0.003 0.000 0.331 130 Y C 1.346 177.291 175.900 0.076 0.000 1.241 130 Y CA 1.377 59.529 58.100 0.086 0.000 1.546 130 Y CB -0.128 38.377 38.460 0.075 0.000 1.248 130 Y HN 0.960 nan 8.280 nan 0.000 0.559 131 G N 3.762 112.236 108.800 -0.542 0.000 2.148 131 G HA2 -0.258 3.701 3.960 -0.002 0.000 0.254 131 G HA3 -0.258 3.701 3.960 -0.002 0.000 0.254 131 G C -0.030 174.784 174.900 -0.145 0.000 0.981 131 G CA 0.240 45.093 45.100 -0.411 0.000 0.670 131 G HN 0.629 nan 8.290 nan 0.000 0.528 132 E N 0.255 120.416 120.200 -0.066 0.000 2.222 132 E HA 0.586 4.935 4.350 -0.002 0.000 0.267 132 E C -0.078 176.508 176.600 -0.023 0.000 0.963 132 E CA -0.199 56.194 56.400 -0.011 0.000 0.837 132 E CB 1.190 30.925 29.700 0.059 0.000 1.183 132 E HN 0.282 nan 8.360 nan 0.000 0.403 133 T N 0.223 114.769 114.554 -0.013 0.000 2.758 133 T HA 0.553 4.902 4.350 -0.002 0.000 0.285 133 T C -0.381 174.319 174.700 0.001 0.000 0.981 133 T CA -0.918 61.172 62.100 -0.015 0.000 0.965 133 T CB 0.906 69.763 68.868 -0.019 0.000 0.927 133 T HN 0.383 nan 8.240 nan 0.000 0.448 134 K N 2.550 122.949 120.400 -0.001 0.000 2.582 134 K HA 0.234 4.552 4.320 -0.002 0.000 0.259 134 K C -0.681 175.915 176.600 -0.007 0.000 0.973 134 K CA -0.655 55.636 56.287 0.007 0.000 0.880 134 K CB 1.830 34.349 32.500 0.032 0.000 1.310 134 K HN 0.561 nan 8.250 nan 0.000 0.443 135 R N 3.564 124.058 120.500 -0.011 0.000 2.583 135 R HA 0.052 4.391 4.340 -0.002 0.000 0.274 135 R C -2.165 174.118 176.300 -0.030 0.000 0.998 135 R CA -1.057 55.030 56.100 -0.022 0.000 1.081 135 R CB 0.046 30.328 30.300 -0.029 0.000 0.940 135 R HN 0.382 nan 8.270 nan 0.000 0.413 136 P HA -0.040 nan 4.420 nan 0.000 0.268 136 P C -0.964 176.291 177.300 -0.075 0.000 1.208 136 P CA 0.380 63.454 63.100 -0.044 0.000 0.777 136 P CB 0.561 32.231 31.700 -0.051 0.000 0.875 137 E N 1.348 121.504 120.200 -0.074 0.000 2.187 137 E HA 0.488 4.837 4.350 -0.002 0.000 0.268 137 E C -0.814 175.639 176.600 -0.244 0.000 0.896 137 E CA -0.636 55.643 56.400 -0.201 0.000 0.766 137 E CB 1.242 30.856 29.700 -0.143 0.000 1.142 137 E HN 0.303 nan 8.360 nan 0.000 0.408 138 L N 3.352 124.329 121.223 -0.410 0.000 2.356 138 L HA 0.496 4.834 4.340 -0.002 0.000 0.277 138 L C -1.190 175.395 176.870 -0.476 0.000 0.996 138 L CA -0.897 53.770 54.840 -0.287 0.000 0.822 138 L CB 0.717 42.666 42.059 -0.183 0.000 1.256 138 L HN 0.506 nan 8.230 nan 0.000 0.413 139 Y N 2.055 122.359 120.300 0.006 0.000 2.429 139 Y HA 0.574 5.123 4.550 -0.001 0.000 0.342 139 Y C -0.059 175.828 175.900 -0.021 0.000 1.004 139 Y CA -0.763 57.331 58.100 -0.009 0.000 1.075 139 Y CB 1.927 40.397 38.460 0.016 0.000 1.214 139 Y HN 0.428 nan 8.280 nan 0.000 0.455 140 R N 3.637 124.197 120.500 0.100 0.000 2.393 140 R HA 0.604 4.943 4.340 -0.002 0.000 0.315 140 R C -2.038 174.266 176.300 0.007 0.000 0.952 140 R CA -0.722 55.390 56.100 0.020 0.000 0.842 140 R CB 0.761 31.046 30.300 -0.025 0.000 1.163 140 R HN 0.769 nan 8.270 nan 0.000 0.450 141 I N 3.642 124.197 120.570 -0.024 0.000 2.389 141 I HA 0.238 4.407 4.170 -0.002 0.000 0.288 141 I C 0.767 176.837 176.117 -0.079 0.000 0.999 141 I CA -0.351 60.923 61.300 -0.044 0.000 1.129 141 I CB 1.996 39.988 38.000 -0.014 0.000 1.288 141 I HN 0.620 nan 8.210 nan 0.000 0.444 142 T N 1.398 115.873 114.554 -0.132 0.000 2.884 142 T HA 0.296 4.645 4.350 -0.002 0.000 0.277 142 T C 1.189 175.764 174.700 -0.208 0.000 0.976 142 T CA -0.340 61.646 62.100 -0.190 0.000 0.956 142 T CB 0.490 69.144 68.868 -0.356 0.000 1.113 142 T HN 0.572 nan 8.240 nan 0.000 0.554 143 Y N 0.355 120.622 120.300 -0.054 0.000 2.384 143 Y HA -0.000 4.549 4.550 -0.002 0.000 0.289 143 Y C 1.596 177.409 175.900 -0.146 0.000 1.152 143 Y CA 1.161 59.254 58.100 -0.011 0.000 1.258 143 Y CB -0.961 37.539 38.460 0.067 0.000 0.979 143 Y HN 0.649 nan 8.280 nan 0.000 0.549 144 D N -0.797 119.191 120.400 -0.687 0.000 2.349 144 D HA 0.187 4.826 4.640 -0.002 0.000 0.214 144 D C 1.757 177.839 176.300 -0.363 0.000 1.063 144 D CA 0.435 53.947 54.000 -0.813 0.000 0.847 144 D CB 0.058 40.121 40.800 -1.228 0.000 0.933 144 D HN 0.516 nan 8.370 nan 0.000 0.513 145 G N 0.028 108.686 108.800 -0.236 0.000 2.175 145 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.244 145 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.244 145 G C 0.324 175.142 174.900 -0.138 0.000 0.982 145 G CA 0.152 45.176 45.100 -0.125 0.000 0.641 145 G HN 0.393 nan 8.290 nan 0.000 0.527 146 S N 0.087 115.662 115.700 -0.208 0.000 2.560 146 S HA 0.519 4.988 4.470 -0.002 0.000 0.284 146 S C 0.225 174.756 174.600 -0.116 0.000 1.327 146 S CA 0.675 58.775 58.200 -0.167 0.000 1.055 146 S CB 1.490 64.560 63.200 -0.216 0.000 0.868 146 S HN 0.893 nan 8.310 nan 0.000 0.506 147 I N 1.304 121.830 120.570 -0.073 0.000 2.686 147 I HA 0.740 4.909 4.170 -0.002 0.000 0.295 147 I C -1.137 174.977 176.117 -0.005 0.000 1.114 147 I CA -0.687 60.596 61.300 -0.027 0.000 1.038 147 I CB 1.649 39.640 38.000 -0.015 0.000 1.238 147 I HN 0.691 nan 8.210 nan 0.000 0.420 148 A N 4.621 127.459 122.820 0.029 0.000 2.488 148 A HA 0.601 4.920 4.320 -0.002 0.000 0.298 148 A C -1.830 175.778 177.584 0.040 0.000 1.044 148 A CA -0.639 51.406 52.037 0.013 0.000 0.693 148 A CB 1.400 20.374 19.000 -0.043 0.000 1.272 148 A HN 0.750 nan 8.150 nan 0.000 0.402 149 D N 1.482 121.882 120.400 -0.000 0.000 2.177 149 D HA 0.552 5.191 4.640 -0.002 0.000 0.247 149 D C -0.483 175.678 176.300 -0.233 0.000 1.063 149 D CA -0.251 53.639 54.000 -0.182 0.000 0.867 149 D CB 1.086 41.716 40.800 -0.283 0.000 1.168 149 D HN 0.249 nan 8.370 nan 0.000 0.445 150 E N 2.287 122.304 120.200 -0.304 0.000 2.195 150 E HA 0.269 4.617 4.350 -0.002 0.000 0.271 150 E C -1.791 174.585 176.600 -0.374 0.000 0.923 150 E CA -2.020 54.186 56.400 -0.323 0.000 0.790 150 E CB 1.706 31.214 29.700 -0.320 0.000 1.155 150 E HN 0.309 nan 8.360 nan 0.000 0.402 151 P HA 0.053 nan 4.420 nan 0.000 0.219 151 P C 0.563 177.507 177.300 -0.593 0.000 1.154 151 P CA 1.285 64.037 63.100 -0.580 0.000 0.826 151 P CB 0.421 31.627 31.700 -0.822 0.000 0.795 152 H N -2.809 116.063 119.070 -0.329 0.000 2.545 152 H HA 0.321 4.876 4.556 -0.002 0.000 0.251 152 H C 0.278 175.399 175.328 -0.344 0.000 0.934 152 H CA -0.139 55.684 56.048 -0.376 0.000 1.116 152 H CB 0.439 29.834 29.762 -0.612 0.000 1.439 152 H HN 0.090 nan 8.280 nan 0.000 0.445 153 F N -1.323 118.463 119.950 -0.273 0.000 2.713 153 F HA 0.661 5.187 4.527 -0.002 0.000 0.311 153 F C -1.957 173.756 175.800 -0.145 0.000 1.141 153 F CA -1.473 56.397 58.000 -0.217 0.000 0.939 153 F CB 1.196 40.036 39.000 -0.266 0.000 1.325 153 F HN -0.306 nan 8.300 nan 0.000 0.453 154 V N 2.012 122.022 119.914 0.159 0.000 2.709 154 V HA 0.729 4.848 4.120 -0.002 0.000 0.308 154 V C -1.065 175.118 176.094 0.149 0.000 1.062 154 V CA -0.816 61.534 62.300 0.084 0.000 0.901 154 V CB 1.937 33.767 31.823 0.013 0.000 1.003 154 V HN 0.811 nan 8.190 nan 0.000 0.425 155 V N 5.627 125.617 119.914 0.126 0.000 2.540 155 V HA 0.652 4.771 4.120 -0.002 0.000 0.302 155 V C -0.302 175.819 176.094 0.046 0.000 1.035 155 V CA -0.406 61.948 62.300 0.090 0.000 0.873 155 V CB 1.777 33.663 31.823 0.105 0.000 0.992 155 V HN 0.876 nan 8.190 nan 0.000 0.428 156 M N 2.803 122.419 119.600 0.027 0.000 2.501 156 M HA 0.792 5.271 4.480 -0.002 0.000 0.293 156 M C 0.152 176.460 176.300 0.013 0.000 1.192 156 M CA -0.362 54.943 55.300 0.009 0.000 0.886 156 M CB 2.477 35.060 32.600 -0.027 0.000 1.710 156 M HN 0.966 nan 8.290 nan 0.000 0.457 157 G N 0.912 109.727 108.800 0.026 0.000 2.716 157 G HA2 0.329 4.287 3.960 -0.002 0.000 0.686 157 G HA3 0.329 4.287 3.960 -0.002 0.000 0.686 157 G C 0.051 174.973 174.900 0.037 0.000 1.337 157 G CA -0.102 45.020 45.100 0.036 0.000 0.829 157 G HN 1.615 nan 8.290 nan 0.000 0.599 158 G N -0.089 108.735 108.800 0.040 0.000 2.578 158 G HA2 0.261 4.220 3.960 -0.002 0.000 0.275 158 G HA3 0.261 4.220 3.960 -0.002 0.000 0.275 158 G C 0.819 175.738 174.900 0.032 0.000 1.271 158 G CA 1.242 46.363 45.100 0.034 0.000 0.941 158 G HN 2.827 nan 8.290 nan 0.000 0.564 159 T N -2.201 112.369 114.554 0.027 0.000 2.782 159 T HA 0.515 4.864 4.350 -0.002 0.000 0.298 159 T C 1.556 176.271 174.700 0.025 0.000 0.944 159 T CA 0.834 62.949 62.100 0.025 0.000 1.001 159 T CB 0.783 69.663 68.868 0.020 0.000 0.932 159 T HN 1.616 nan 8.240 nan 0.000 0.524 160 T N 0.337 114.909 114.554 0.030 0.000 3.043 160 T HA 0.029 4.378 4.350 -0.002 0.000 0.263 160 T C 1.532 176.252 174.700 0.034 0.000 1.094 160 T CA 0.285 62.405 62.100 0.034 0.000 1.127 160 T CB -0.193 68.700 68.868 0.041 0.000 0.905 160 T HN 0.516 nan 8.240 nan 0.000 0.490 161 E N 2.598 122.816 120.200 0.031 0.000 2.033 161 E HA -0.049 4.299 4.350 -0.002 0.000 0.199 161 E C -0.600 176.015 176.600 0.024 0.000 1.011 161 E CA 1.710 58.129 56.400 0.030 0.000 0.815 161 E CB -1.132 28.583 29.700 0.025 0.000 0.755 161 E HN 0.428 nan 8.360 nan 0.000 0.451 162 P HA -0.120 nan 4.420 nan 0.000 0.216 162 P C 1.152 178.449 177.300 -0.005 0.000 1.150 162 P CA 1.259 64.362 63.100 0.006 0.000 0.837 162 P CB -0.031 31.671 31.700 0.003 0.000 0.786 163 I N -0.621 119.947 120.570 -0.005 0.000 2.202 163 I HA -0.222 3.947 4.170 -0.002 0.000 0.242 163 I C 2.372 178.461 176.117 -0.045 0.000 1.091 163 I CA 1.534 62.819 61.300 -0.026 0.000 1.368 163 I CB -0.984 37.008 38.000 -0.013 0.000 1.058 163 I HN -0.093 nan 8.210 nan 0.000 0.410 164 A N 1.140 123.968 122.820 0.013 0.000 1.933 164 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 164 A C 2.082 179.696 177.584 0.051 0.000 1.175 164 A CA 1.774 53.858 52.037 0.079 0.000 0.628 164 A CB -0.632 18.461 19.000 0.155 0.000 0.814 164 A HN 0.401 nan 8.150 nan 0.000 0.444 165 N N 0.666 119.385 118.700 0.032 0.000 2.084 165 N HA -0.124 4.615 4.740 -0.002 0.000 0.190 165 N C 1.938 177.441 175.510 -0.013 0.000 1.030 165 N CA 1.673 54.738 53.050 0.025 0.000 0.849 165 N CB -0.707 37.791 38.487 0.019 0.000 1.012 165 N HN 0.452 nan 8.380 nan 0.000 0.423 166 A N 1.325 124.120 122.820 -0.043 0.000 1.883 166 A HA -0.127 4.192 4.320 -0.002 0.000 0.217 166 A C 2.127 179.642 177.584 -0.116 0.000 1.186 166 A CA 1.125 53.123 52.037 -0.065 0.000 0.624 166 A CB -0.626 18.334 19.000 -0.066 0.000 0.822 166 A HN 0.126 nan 8.150 nan 0.000 0.444 167 L N -0.289 120.793 121.223 -0.235 0.000 1.994 167 L HA -0.115 4.224 4.340 -0.002 0.000 0.208 167 L C 2.325 179.039 176.870 -0.261 0.000 1.071 167 L CA 2.274 56.834 54.840 -0.467 0.000 0.745 167 L CB -1.240 40.073 42.059 -1.242 0.000 0.892 167 L HN 0.471 nan 8.230 nan 0.000 0.431 168 K N -0.560 119.801 120.400 -0.065 0.000 2.218 168 K HA -0.260 4.058 4.320 -0.002 0.000 0.205 168 K C 1.973 178.632 176.600 0.099 0.000 1.046 168 K CA 1.671 58.063 56.287 0.174 0.000 0.933 168 K CB 0.188 32.801 32.500 0.188 0.000 0.728 168 K HN 0.313 nan 8.250 nan 0.000 0.454 169 E N -0.457 119.761 120.200 0.031 0.000 2.057 169 E HA -0.065 4.284 4.350 -0.002 0.000 0.190 169 E C 1.552 178.159 176.600 0.011 0.000 0.969 169 E CA 1.430 57.841 56.400 0.019 0.000 0.812 169 E CB 0.105 29.804 29.700 -0.001 0.000 0.777 169 E HN 0.238 nan 8.360 nan 0.000 0.455 170 S N -1.022 114.672 115.700 -0.010 0.000 2.535 170 S HA 0.047 4.516 4.470 -0.002 0.000 0.214 170 S C 0.382 174.969 174.600 -0.022 0.000 0.980 170 S CA -0.583 57.601 58.200 -0.026 0.000 0.907 170 S CB -0.430 62.742 63.200 -0.047 0.000 0.790 170 S HN 0.341 nan 8.310 nan 0.000 0.510 171 Y N 3.194 123.431 120.300 -0.106 0.000 2.569 171 Y HA 0.451 5.000 4.550 -0.002 0.000 0.332 171 Y C 0.067 175.926 175.900 -0.068 0.000 1.120 171 Y CA -0.577 57.468 58.100 -0.092 0.000 1.416 171 Y CB 0.029 38.453 38.460 -0.060 0.000 1.210 171 Y HN 0.334 nan 8.280 nan 0.000 0.528 172 A N 6.332 128.673 122.820 -0.798 0.000 2.331 172 A HA 0.350 4.669 4.320 -0.002 0.000 0.320 172 A C -0.532 176.474 177.584 -0.964 0.000 1.138 172 A CA -0.910 50.736 52.037 -0.652 0.000 0.790 172 A CB 0.577 19.381 19.000 -0.328 0.000 1.206 172 A HN 0.842 nan 8.150 nan 0.000 0.470 173 E N 2.057 121.899 120.200 -0.596 0.000 2.414 173 E HA 0.060 4.409 4.350 -0.002 0.000 0.263 173 E C -0.132 176.374 176.600 -0.158 0.000 1.000 173 E CA 0.215 56.452 56.400 -0.271 0.000 0.914 173 E CB 0.119 29.791 29.700 -0.046 0.000 0.948 173 E HN 0.652 nan 8.360 nan 0.000 0.444 174 N N 0.642 119.314 118.700 -0.046 0.000 2.747 174 N HA -0.205 4.533 4.740 -0.002 0.000 0.249 174 N C -0.912 174.592 175.510 -0.011 0.000 1.107 174 N CA 0.841 53.888 53.050 -0.006 0.000 0.707 174 N CB -1.607 36.873 38.487 -0.012 0.000 1.054 174 N HN 0.507 nan 8.380 nan 0.000 0.555 175 A N 0.354 123.150 122.820 -0.040 0.000 2.406 175 A HA 0.481 4.800 4.320 -0.002 0.000 0.243 175 A C 1.099 178.723 177.584 0.066 0.000 1.082 175 A CA 0.393 52.408 52.037 -0.036 0.000 0.786 175 A CB 0.329 19.263 19.000 -0.110 0.000 1.029 175 A HN 0.547 nan 8.150 nan 0.000 0.495 176 S N 0.660 116.373 115.700 0.022 0.000 2.589 176 S HA 0.191 4.659 4.470 -0.002 0.000 0.265 176 S C 1.114 175.679 174.600 -0.058 0.000 1.342 176 S CA 0.051 58.276 58.200 0.043 0.000 1.005 176 S CB 0.367 63.569 63.200 0.003 0.000 0.909 176 S HN 1.157 nan 8.310 nan 0.000 0.555 177 L N 1.432 122.594 121.223 -0.103 0.000 2.013 177 L HA -0.072 4.266 4.340 -0.002 0.000 0.212 177 L C 2.763 179.486 176.870 -0.245 0.000 1.073 177 L CA 2.728 57.350 54.840 -0.364 0.000 0.753 177 L CB -1.735 40.197 42.059 -0.211 0.000 0.890 177 L HN 1.065 nan 8.230 nan 0.000 0.432 178 T N -1.411 113.065 114.554 -0.130 0.000 2.746 178 T HA -0.174 4.175 4.350 -0.002 0.000 0.267 178 T C 1.606 176.248 174.700 -0.097 0.000 1.039 178 T CA 1.685 63.727 62.100 -0.098 0.000 1.142 178 T CB -0.277 68.555 68.868 -0.060 0.000 0.866 178 T HN 0.465 nan 8.240 nan 0.000 0.444 179 D N 0.855 121.200 120.400 -0.093 0.000 2.117 179 D HA 0.022 4.660 4.640 -0.002 0.000 0.198 179 D C 2.392 178.629 176.300 -0.106 0.000 0.982 179 D CA 1.287 55.235 54.000 -0.087 0.000 0.828 179 D CB -0.595 40.159 40.800 -0.078 0.000 0.967 179 D HN 0.518 nan 8.370 nan 0.000 0.464 180 A N 1.077 123.813 122.820 -0.140 0.000 1.883 180 A HA -0.168 4.150 4.320 -0.002 0.000 0.217 180 A C 2.174 179.679 177.584 -0.132 0.000 1.186 180 A CA 1.127 53.078 52.037 -0.143 0.000 0.624 180 A CB -0.813 18.043 19.000 -0.241 0.000 0.822 180 A HN 0.233 nan 8.150 nan 0.000 0.444 181 L N -0.230 120.898 121.223 -0.159 0.000 2.012 181 L HA -0.151 4.188 4.340 -0.002 0.000 0.210 181 L C 2.431 179.253 176.870 -0.080 0.000 1.073 181 L CA 2.435 57.205 54.840 -0.117 0.000 0.748 181 L CB -0.728 41.262 42.059 -0.116 0.000 0.891 181 L HN 0.457 nan 8.230 nan 0.000 0.431 182 R N -0.597 119.857 120.500 -0.076 0.000 2.073 182 R HA -0.135 4.204 4.340 -0.002 0.000 0.234 182 R C 2.389 178.654 176.300 -0.059 0.000 1.134 182 R CA 1.991 58.056 56.100 -0.060 0.000 0.952 182 R CB -0.362 29.904 30.300 -0.056 0.000 0.850 182 R HN 0.433 nan 8.270 nan 0.000 0.433 183 I N 0.494 121.024 120.570 -0.066 0.000 2.151 183 I HA -0.342 3.827 4.170 -0.002 0.000 0.243 183 I C 2.506 178.582 176.117 -0.068 0.000 1.080 183 I CA 1.558 62.819 61.300 -0.065 0.000 1.339 183 I CB -0.398 37.564 38.000 -0.063 0.000 1.039 183 I HN 0.334 nan 8.210 nan 0.000 0.409 184 A N 0.224 123.006 122.820 -0.064 0.000 1.855 184 A HA -0.141 4.178 4.320 -0.002 0.000 0.215 184 A C 2.401 179.956 177.584 -0.049 0.000 1.191 184 A CA 1.671 53.672 52.037 -0.061 0.000 0.613 184 A CB -1.008 17.963 19.000 -0.048 0.000 0.829 184 A HN 0.225 nan 8.150 nan 0.000 0.442 185 V N 0.041 119.930 119.914 -0.042 0.000 2.392 185 V HA -0.279 3.840 4.120 -0.002 0.000 0.249 185 V C 3.031 179.106 176.094 -0.032 0.000 1.059 185 V CA 2.025 64.307 62.300 -0.031 0.000 1.051 185 V CB -1.270 30.536 31.823 -0.029 0.000 0.658 185 V HN 0.631 nan 8.190 nan 0.000 0.455 186 A N 0.052 122.849 122.820 -0.039 0.000 1.855 186 A HA -0.102 4.217 4.320 -0.002 0.000 0.215 186 A C 2.471 180.030 177.584 -0.042 0.000 1.191 186 A CA 2.034 54.048 52.037 -0.038 0.000 0.613 186 A CB -0.966 18.009 19.000 -0.041 0.000 0.829 186 A HN 0.579 nan 8.150 nan 0.000 0.442 187 A N -0.856 121.929 122.820 -0.058 0.000 1.948 187 A HA -0.119 4.200 4.320 -0.002 0.000 0.220 187 A C 2.063 179.619 177.584 -0.047 0.000 1.177 187 A CA 1.889 53.885 52.037 -0.069 0.000 0.636 187 A CB -0.559 18.371 19.000 -0.117 0.000 0.815 187 A HN 0.453 nan 8.150 nan 0.000 0.449 188 L N -0.258 120.943 121.223 -0.037 0.000 2.093 188 L HA -0.095 4.244 4.340 -0.002 0.000 0.208 188 L C 2.552 179.414 176.870 -0.014 0.000 1.085 188 L CA 1.598 56.426 54.840 -0.020 0.000 0.755 188 L CB -0.725 41.327 42.059 -0.013 0.000 0.904 188 L HN 0.368 nan 8.230 nan 0.000 0.435 189 R N -0.356 120.134 120.500 -0.017 0.000 2.083 189 R HA -0.075 4.264 4.340 -0.002 0.000 0.237 189 R C 1.329 177.623 176.300 -0.010 0.000 1.137 189 R CA 0.835 56.928 56.100 -0.012 0.000 0.951 189 R CB -0.811 29.480 30.300 -0.014 0.000 0.851 189 R HN 0.407 nan 8.270 nan 0.000 0.434 204 G N 0.901 109.700 108.800 -0.001 0.000 2.753 204 G HA2 0.541 4.500 3.960 -0.002 0.000 0.285 204 G HA3 0.541 4.500 3.960 -0.002 0.000 0.285 204 G C 0.872 175.773 174.900 0.002 0.000 1.344 204 G CA -0.432 44.667 45.100 -0.001 0.000 1.050 204 G HN 0.250 nan 8.290 nan 0.000 0.532 205 V N 0.814 120.728 119.914 0.001 0.000 2.453 205 V HA -0.218 3.901 4.120 -0.002 0.000 0.252 205 V C 3.150 179.249 176.094 0.008 0.000 1.068 205 V CA 2.589 64.891 62.300 0.004 0.000 1.070 205 V CB -0.813 31.012 31.823 0.003 0.000 0.664 205 V HN 0.783 nan 8.190 nan 0.000 0.461 206 A N 0.031 122.855 122.820 0.006 0.000 2.119 206 A HA -0.052 4.267 4.320 -0.002 0.000 0.217 206 A C 2.139 179.728 177.584 0.009 0.000 1.153 206 A CA 1.501 53.543 52.037 0.007 0.000 0.692 206 A CB -0.251 18.752 19.000 0.004 0.000 0.799 206 A HN 0.699 nan 8.150 nan 0.000 0.458 207 S N -1.686 114.020 115.700 0.010 0.000 2.730 207 S HA 0.561 5.030 4.470 -0.002 0.000 0.244 207 S C -0.065 174.546 174.600 0.018 0.000 1.022 207 S CA -0.479 57.728 58.200 0.013 0.000 1.014 207 S CB -0.215 62.991 63.200 0.010 0.000 0.963 207 S HN 0.227 nan 8.310 nan 0.000 0.540 208 L N 1.600 122.835 121.223 0.020 0.000 2.362 208 L HA 0.600 4.939 4.340 -0.002 0.000 0.271 208 L C -0.457 176.434 176.870 0.036 0.000 1.002 208 L CA -0.479 54.376 54.840 0.026 0.000 0.818 208 L CB 2.287 44.356 42.059 0.018 0.000 1.298 208 L HN 0.249 nan 8.230 nan 0.000 0.420 209 E N 2.381 122.611 120.200 0.050 0.000 2.145 209 E HA 0.572 4.921 4.350 -0.002 0.000 0.270 209 E C -1.756 174.889 176.600 0.075 0.000 0.906 209 E CA -0.539 55.901 56.400 0.066 0.000 0.761 209 E CB 1.939 31.689 29.700 0.084 0.000 1.116 209 E HN 0.305 nan 8.360 nan 0.000 0.408 210 V N 2.713 122.666 119.914 0.065 0.000 2.735 210 V HA 0.883 5.001 4.120 -0.002 0.000 0.310 210 V C -0.553 175.568 176.094 0.045 0.000 1.061 210 V CA -0.468 61.869 62.300 0.062 0.000 0.913 210 V CB 1.549 33.385 31.823 0.023 0.000 1.005 210 V HN 0.847 nan 8.190 nan 0.000 0.428 211 A N 3.314 126.174 122.820 0.068 0.000 2.610 211 A HA 0.967 5.285 4.320 -0.002 0.000 0.291 211 A C -1.143 176.463 177.584 0.038 0.000 1.086 211 A CA -0.328 51.668 52.037 -0.068 0.000 0.677 211 A CB 2.133 20.994 19.000 -0.231 0.000 1.278 211 A HN 1.727 nan 8.150 nan 0.000 0.414 212 V N -1.488 118.371 119.914 -0.092 0.000 3.040 212 V HA 0.789 4.908 4.120 -0.002 0.000 0.312 212 V C -0.784 175.358 176.094 0.080 0.000 1.115 212 V CA -0.908 61.435 62.300 0.073 0.000 0.998 212 V CB 1.721 33.615 31.823 0.119 0.000 1.042 212 V HN 0.803 nan 8.190 nan 0.000 0.433 213 L N 2.701 124.043 121.223 0.198 0.000 2.270 213 L HA 0.452 4.791 4.340 -0.002 0.000 0.286 213 L C -0.385 176.547 176.870 0.103 0.000 1.059 213 L CA -0.066 54.893 54.840 0.198 0.000 0.839 213 L CB 0.695 42.897 42.059 0.238 0.000 1.221 213 L HN 0.775 nan 8.230 nan 0.000 0.431 214 D N 2.868 123.323 120.400 0.092 0.000 2.411 214 D HA 0.234 4.872 4.640 -0.002 0.000 0.225 214 D C 0.917 177.251 176.300 0.056 0.000 1.156 214 D CA -0.235 53.805 54.000 0.068 0.000 0.874 214 D CB 1.885 42.733 40.800 0.080 0.000 1.034 214 D HN 0.531 nan 8.370 nan 0.000 0.502 215 A N 4.360 127.183 122.820 0.005 0.000 2.178 215 A HA -0.177 4.142 4.320 -0.002 0.000 0.218 215 A C 1.877 179.518 177.584 0.095 0.000 1.157 215 A CA 0.638 52.689 52.037 0.023 0.000 0.689 215 A CB -0.286 18.688 19.000 -0.044 0.000 0.787 215 A HN 0.548 nan 8.150 nan 0.000 0.465 216 N N 0.151 118.915 118.700 0.107 0.000 2.463 216 N HA -0.029 4.710 4.740 -0.002 0.000 0.181 216 N C 0.173 175.859 175.510 0.293 0.000 1.078 216 N CA 0.163 53.330 53.050 0.193 0.000 0.902 216 N CB -0.086 38.475 38.487 0.123 0.000 0.970 216 N HN 0.318 nan 8.380 nan 0.000 0.451 217 R N 0.937 121.546 120.500 0.182 0.000 2.490 217 R HA 0.127 4.465 4.340 -0.002 0.000 0.280 217 R C -1.536 174.792 176.300 0.047 0.000 1.077 217 R CA -1.360 54.793 56.100 0.089 0.000 1.065 217 R CB -0.050 30.291 30.300 0.068 0.000 1.003 217 R HN 0.081 nan 8.270 nan 0.000 0.470 218 P HA -0.118 nan 4.420 nan 0.000 0.214 218 P C 0.954 178.214 177.300 -0.067 0.000 1.163 218 P CA 1.476 64.346 63.100 -0.383 0.000 0.883 218 P CB 0.328 31.806 31.700 -0.371 0.000 0.788 219 R N -2.003 118.486 120.500 -0.019 0.000 3.007 219 R HA 0.233 4.572 4.340 -0.002 0.000 0.162 219 R C 0.285 176.610 176.300 0.042 0.000 1.083 219 R CA -0.139 55.982 56.100 0.034 0.000 1.093 219 R CB 0.468 30.774 30.300 0.009 0.000 1.305 219 R HN -0.133 nan 8.270 nan 0.000 0.511 220 R N 1.033 121.550 120.500 0.029 0.000 2.248 220 R HA 0.253 4.591 4.340 -0.002 0.000 0.337 220 R C 0.266 176.626 176.300 0.100 0.000 1.085 220 R CA 0.191 56.325 56.100 0.056 0.000 0.934 220 R CB 1.487 31.816 30.300 0.048 0.000 1.034 220 R HN 0.371 nan 8.270 nan 0.000 0.465 221 A N 4.293 127.192 122.820 0.130 0.000 2.123 221 A HA -0.039 4.279 4.320 -0.002 0.000 0.214 221 A C 0.491 178.189 177.584 0.189 0.000 1.152 221 A CA 0.185 52.306 52.037 0.141 0.000 0.728 221 A CB 0.039 19.115 19.000 0.128 0.000 0.814 221 A HN 0.632 nan 8.150 nan 0.000 0.464 222 F N 2.125 122.135 119.950 0.099 0.000 2.467 222 F HA 0.445 4.971 4.527 -0.002 0.000 0.362 222 F C 0.670 176.531 175.800 0.102 0.000 1.090 222 F CA -0.345 57.730 58.000 0.125 0.000 1.202 222 F CB 0.530 39.600 39.000 0.117 0.000 1.113 222 F HN 0.320 nan 8.300 nan 0.000 0.541 223 R N 5.615 125.838 120.500 -0.462 0.000 2.535 223 R HA 0.512 4.851 4.340 -0.002 0.000 0.274 223 R C -1.432 174.608 176.300 -0.434 0.000 1.090 223 R CA -1.082 54.841 56.100 -0.294 0.000 0.930 223 R CB 1.326 31.580 30.300 -0.077 0.000 1.223 223 R HN 0.606 nan 8.270 nan 0.000 0.441 224 R N 2.408 122.760 120.500 -0.246 0.000 2.490 224 R HA 0.403 4.742 4.340 -0.002 0.000 0.278 224 R C -0.191 176.069 176.300 -0.066 0.000 1.069 224 R CA -0.372 55.645 56.100 -0.138 0.000 1.080 224 R CB 0.871 31.179 30.300 0.013 0.000 1.030 224 R HN 0.519 nan 8.270 nan 0.000 0.491 225 I N 2.249 122.793 120.570 -0.043 0.000 2.390 225 I HA 0.214 4.382 4.170 -0.002 0.000 0.283 225 I C 0.087 176.202 176.117 -0.003 0.000 1.016 225 I CA -0.405 60.882 61.300 -0.022 0.000 1.151 225 I CB 1.640 39.622 38.000 -0.029 0.000 1.293 225 I HN 0.712 nan 8.210 nan 0.000 0.458 226 T N 1.349 115.905 114.554 0.004 0.000 2.887 226 T HA 0.809 5.157 4.350 -0.002 0.000 0.292 226 T C 0.608 175.313 174.700 0.008 0.000 1.087 226 T CA -0.044 62.063 62.100 0.012 0.000 1.009 226 T CB 1.872 70.753 68.868 0.022 0.000 1.203 226 T HN 0.877 nan 8.240 nan 0.000 0.518 227 G N 1.893 110.699 108.800 0.010 0.000 2.634 227 G HA2 -0.378 3.580 3.960 -0.002 0.000 0.309 227 G HA3 -0.378 3.580 3.960 -0.002 0.000 0.309 227 G C 1.357 176.259 174.900 0.003 0.000 1.265 227 G CA 2.249 47.353 45.100 0.007 0.000 0.998 227 G HN 2.040 nan 8.290 nan 0.000 0.551 228 S N 0.492 116.193 115.700 0.003 0.000 2.359 228 S HA 0.044 4.512 4.470 -0.002 0.000 0.224 228 S C 2.746 177.345 174.600 -0.002 0.000 1.035 228 S CA 2.925 61.125 58.200 0.001 0.000 1.018 228 S CB -0.987 62.214 63.200 0.002 0.000 0.876 228 S HN 2.077 nan 8.310 nan 0.000 0.448 229 A N 2.313 125.132 122.820 -0.001 0.000 1.859 229 A HA -0.035 4.283 4.320 -0.002 0.000 0.217 229 A C 2.308 179.886 177.584 -0.009 0.000 1.198 229 A CA 1.865 53.900 52.037 -0.004 0.000 0.629 229 A CB -1.110 17.888 19.000 -0.003 0.000 0.830 229 A HN 0.560 nan 8.150 nan 0.000 0.446 230 L N -0.578 120.641 121.223 -0.008 0.000 2.083 230 L HA -0.169 4.170 4.340 -0.002 0.000 0.209 230 L C 2.459 179.322 176.870 -0.011 0.000 1.083 230 L CA 2.719 57.553 54.840 -0.011 0.000 0.752 230 L CB -0.797 41.259 42.059 -0.006 0.000 0.899 230 L HN 0.530 nan 8.230 nan 0.000 0.433 231 Q N -0.485 119.311 119.800 -0.007 0.000 2.084 231 Q HA -0.153 4.185 4.340 -0.002 0.000 0.202 231 Q C 2.196 178.190 176.000 -0.010 0.000 0.978 231 Q CA 2.104 57.903 55.803 -0.007 0.000 0.844 231 Q CB -0.341 28.394 28.738 -0.004 0.000 0.898 231 Q HN 0.650 nan 8.270 nan 0.000 0.426 232 A N -0.265 122.550 122.820 -0.010 0.000 1.902 232 A HA -0.160 4.158 4.320 -0.002 0.000 0.217 232 A C 1.957 179.531 177.584 -0.016 0.000 1.181 232 A CA 1.343 53.374 52.037 -0.011 0.000 0.623 232 A CB -0.685 18.310 19.000 -0.009 0.000 0.818 232 A HN 0.416 nan 8.150 nan 0.000 0.443 233 L N -0.611 120.600 121.223 -0.020 0.000 2.083 233 L HA -0.068 4.271 4.340 -0.002 0.000 0.209 233 L C 0.840 177.692 176.870 -0.030 0.000 1.083 233 L CA 0.714 55.536 54.840 -0.029 0.000 0.752 233 L CB -0.696 41.340 42.059 -0.038 0.000 0.899 233 L HN 0.247 nan 8.230 nan 0.000 0.433 234 L N 0.000 121.208 121.223 -0.024 0.000 2.949 234 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 234 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 234 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502