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_A 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 0.000 176.313 176.300 0.022 0.000 1.140 9 M CA 0.000 55.307 55.300 0.011 0.000 0.988 9 M CB 0.000 32.608 32.600 0.014 0.000 1.302 10 E N 0.957 121.173 120.200 0.026 0.000 2.077 10 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 10 E C 1.781 178.404 176.600 0.038 0.000 0.989 10 E CA 1.823 58.246 56.400 0.037 0.000 0.800 10 E CB 0.013 29.732 29.700 0.032 0.000 0.746 10 E HN 0.449 nan 8.360 nan 0.000 0.452 11 Q N 0.235 120.051 119.800 0.026 0.000 2.079 11 Q HA -0.171 4.169 4.340 -0.000 0.000 0.200 11 Q C 2.147 178.159 176.000 0.019 0.000 0.974 11 Q CA 1.381 57.198 55.803 0.023 0.000 0.840 11 Q CB -0.099 28.647 28.738 0.014 0.000 0.898 11 Q HN 0.260 nan 8.270 nan 0.000 0.430 12 A N 0.688 123.512 122.820 0.007 0.000 1.902 12 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 12 A C 2.027 179.600 177.584 -0.018 0.000 1.181 12 A CA 1.477 53.505 52.037 -0.014 0.000 0.623 12 A CB -0.424 18.559 19.000 -0.028 0.000 0.818 12 A HN 0.388 nan 8.150 nan 0.000 0.443 13 M N -0.797 118.812 119.600 0.016 0.000 2.159 13 M HA -0.091 4.389 4.480 -0.000 0.000 0.263 13 M C 2.179 178.569 176.300 0.150 0.000 1.063 13 M CA 1.631 56.976 55.300 0.075 0.000 1.110 13 M CB -1.246 31.439 32.600 0.143 0.000 1.374 13 M HN 0.571 nan 8.290 nan 0.000 0.411 14 R N 0.566 121.129 120.500 0.106 0.000 2.081 14 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 14 R C 1.933 178.284 176.300 0.085 0.000 1.131 14 R CA 1.469 57.633 56.100 0.106 0.000 0.960 14 R CB 0.029 30.371 30.300 0.069 0.000 0.856 14 R HN 0.467 nan 8.270 nan 0.000 0.436 15 E N -0.127 120.099 120.200 0.044 0.000 2.072 15 E HA -0.176 4.173 4.350 -0.000 0.000 0.191 15 E C 2.212 178.817 176.600 0.008 0.000 0.985 15 E CA 1.025 57.435 56.400 0.017 0.000 0.801 15 E CB -0.007 29.691 29.700 -0.004 0.000 0.750 15 E HN 0.354 nan 8.360 nan 0.000 0.452 16 R N 0.510 121.002 120.500 -0.014 0.000 2.081 16 R HA -0.083 4.257 4.340 -0.000 0.000 0.235 16 R C 2.620 178.978 176.300 0.097 0.000 1.131 16 R CA 1.252 57.311 56.100 -0.069 0.000 0.960 16 R CB -0.346 29.741 30.300 -0.354 0.000 0.856 16 R HN 0.007 nan 8.270 nan 0.000 0.436 17 S N 0.622 116.495 115.700 0.289 0.000 2.368 17 S HA -0.187 4.282 4.470 -0.000 0.000 0.225 17 S C 1.859 176.461 174.600 0.005 0.000 1.030 17 S CA 1.464 59.870 58.200 0.342 0.000 0.999 17 S CB -0.052 63.409 63.200 0.436 0.000 0.844 17 S HN 0.211 nan 8.310 nan 0.000 0.459 18 E N 1.147 121.368 120.200 0.035 0.000 2.077 18 E HA -0.063 4.287 4.350 -0.000 0.000 0.193 18 E C 1.982 178.546 176.600 -0.060 0.000 0.989 18 E CA 1.147 57.543 56.400 -0.006 0.000 0.800 18 E CB -0.526 29.183 29.700 0.016 0.000 0.746 18 E HN 0.590 nan 8.360 nan 0.000 0.452 19 L N -0.490 120.698 121.223 -0.058 0.000 2.046 19 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 19 L C 2.173 178.971 176.870 -0.121 0.000 1.077 19 L CA 1.668 56.469 54.840 -0.065 0.000 0.747 19 L CB -0.360 41.672 42.059 -0.045 0.000 0.896 19 L HN 0.233 nan 8.230 nan 0.000 0.432 20 A N -0.233 122.443 122.820 -0.239 0.000 1.898 20 A HA -0.234 4.086 4.320 -0.000 0.000 0.216 20 A C 2.444 179.769 177.584 -0.431 0.000 1.181 20 A CA 1.648 53.428 52.037 -0.429 0.000 0.620 20 A CB -0.596 17.840 19.000 -0.940 0.000 0.819 20 A HN 0.475 nan 8.150 nan 0.000 0.442 21 R N -0.283 119.964 120.500 -0.422 0.000 2.090 21 R HA -0.070 4.270 4.340 -0.000 0.000 0.228 21 R C 2.086 178.357 176.300 -0.049 0.000 1.110 21 R CA 1.520 57.536 56.100 -0.140 0.000 0.973 21 R CB -0.179 30.109 30.300 -0.020 0.000 0.869 21 R HN 0.513 nan 8.270 nan 0.000 0.440 22 K N -0.888 119.479 120.400 -0.055 0.000 2.025 22 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 22 K C 2.038 178.632 176.600 -0.010 0.000 1.049 22 K CA 1.349 57.624 56.287 -0.019 0.000 0.933 22 K CB -0.282 32.207 32.500 -0.018 0.000 0.714 22 K HN 0.278 nan 8.250 nan 0.000 0.438 23 G N 1.553 110.340 108.800 -0.022 0.000 2.440 23 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 23 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 23 G C 1.512 176.428 174.900 0.026 0.000 1.154 23 G CA 0.795 45.895 45.100 0.001 0.000 0.767 23 G HN 0.143 nan 8.290 nan 0.000 0.552 24 I N 1.353 121.941 120.570 0.029 0.000 2.252 24 I HA -0.123 4.046 4.170 -0.000 0.000 0.245 24 I C 3.237 179.386 176.117 0.054 0.000 1.102 24 I CA 0.916 62.253 61.300 0.062 0.000 1.385 24 I CB -0.227 37.827 38.000 0.089 0.000 1.064 24 I HN 0.229 nan 8.210 nan 0.000 0.414 25 A N 0.419 123.264 122.820 0.041 0.000 2.070 25 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 25 A C 2.380 179.983 177.584 0.033 0.000 1.159 25 A CA 1.373 53.433 52.037 0.037 0.000 0.656 25 A CB -0.615 18.403 19.000 0.031 0.000 0.800 25 A HN 0.371 nan 8.150 nan 0.000 0.453 26 R N -1.031 119.488 120.500 0.032 0.000 2.300 26 R HA 0.323 4.663 4.340 -0.000 0.000 0.199 26 R C 0.770 177.094 176.300 0.040 0.000 0.920 26 R CA 0.557 56.675 56.100 0.030 0.000 1.046 26 R CB -0.099 30.215 30.300 0.023 0.000 0.984 26 R HN 0.483 nan 8.270 nan 0.000 0.493 27 A N 0.841 123.693 122.820 0.053 0.000 2.242 27 A HA 0.358 4.678 4.320 -0.000 0.000 0.304 27 A C -0.558 177.062 177.584 0.060 0.000 1.100 27 A CA -0.514 51.565 52.037 0.070 0.000 0.860 27 A CB 0.603 19.664 19.000 0.102 0.000 1.168 27 A HN 0.188 nan 8.150 nan 0.000 0.503 28 K N 0.420 120.861 120.400 0.068 0.000 2.168 28 K HA 0.393 4.713 4.320 -0.000 0.000 0.258 28 K C -0.146 176.479 176.600 0.043 0.000 1.010 28 K CA -0.086 56.233 56.287 0.052 0.000 0.929 28 K CB 0.768 33.302 32.500 0.057 0.000 0.998 28 K HN 0.602 nan 8.250 nan 0.000 0.479 29 S N 0.637 116.355 115.700 0.032 0.000 2.646 29 S HA 0.454 4.924 4.470 -0.000 0.000 0.276 29 S C -0.552 174.060 174.600 0.020 0.000 1.222 29 S CA -0.879 57.335 58.200 0.023 0.000 1.014 29 S CB 1.252 64.465 63.200 0.021 0.000 0.991 29 S HN 0.297 nan 8.310 nan 0.000 0.533 30 V N 1.815 121.739 119.914 0.016 0.000 2.888 30 V HA 0.666 4.786 4.120 -0.000 0.000 0.309 30 V C -0.644 175.476 176.094 0.044 0.000 1.114 30 V CA -0.880 61.435 62.300 0.026 0.000 0.940 30 V CB 1.783 33.602 31.823 -0.007 0.000 1.021 30 V HN 0.772 nan 8.190 nan 0.000 0.426 31 V N 0.428 120.383 119.914 0.068 0.000 2.823 31 V HA 1.069 5.189 4.120 -0.000 0.000 0.312 31 V C -0.237 175.917 176.094 0.100 0.000 1.072 31 V CA -0.752 61.590 62.300 0.071 0.000 0.937 31 V CB 1.806 33.644 31.823 0.025 0.000 1.013 31 V HN 1.445 nan 8.190 nan 0.000 0.430 32 A N 4.301 127.167 122.820 0.077 0.000 2.356 32 A HA 0.958 5.278 4.320 -0.000 0.000 0.310 32 A C -1.308 176.271 177.584 -0.008 0.000 1.075 32 A CA -0.594 51.419 52.037 -0.040 0.000 0.746 32 A CB 1.331 20.296 19.000 -0.059 0.000 1.221 32 A HN 1.031 nan 8.150 nan 0.000 0.443 33 L N 1.393 122.601 121.223 -0.025 0.000 2.408 33 L HA 0.741 5.081 4.340 -0.000 0.000 0.268 33 L C 0.515 177.475 176.870 0.149 0.000 0.986 33 L CA -0.387 54.525 54.840 0.120 0.000 0.820 33 L CB 1.699 43.882 42.059 0.208 0.000 1.303 33 L HN 0.821 nan 8.230 nan 0.000 0.411 34 A N 2.195 125.134 122.820 0.198 0.000 2.388 34 A HA 0.622 4.942 4.320 -0.000 0.000 0.257 34 A C -0.894 176.888 177.584 0.330 0.000 1.095 34 A CA 0.079 52.224 52.037 0.182 0.000 0.791 34 A CB 0.011 19.105 19.000 0.158 0.000 1.029 34 A HN 0.780 nan 8.150 nan 0.000 0.489 35 Y N -1.640 118.711 120.300 0.085 0.000 2.728 35 Y HA 0.636 5.186 4.550 -0.000 0.000 0.330 35 Y C 0.893 176.804 175.900 0.019 0.000 1.234 35 Y CA -0.415 57.711 58.100 0.044 0.000 1.070 35 Y CB 0.850 39.318 38.460 0.014 0.000 1.300 35 Y HN 0.675 nan 8.280 nan 0.000 0.467 36 A N 0.793 123.716 122.820 0.171 0.000 1.940 36 A HA 0.028 4.347 4.320 -0.000 0.000 0.219 36 A C 1.851 179.347 177.584 -0.146 0.000 1.176 36 A CA 2.020 54.074 52.037 0.029 0.000 0.631 36 A CB -1.588 17.473 19.000 0.102 0.000 0.814 36 A HN 1.269 nan 8.150 nan 0.000 0.446 37 G N -2.407 106.191 108.800 -0.337 0.000 3.042 37 G HA2 0.459 4.419 3.960 -0.000 0.000 0.212 37 G HA3 0.459 4.419 3.960 -0.000 0.000 0.212 37 G C 0.681 175.161 174.900 -0.700 0.000 1.166 37 G CA 0.795 45.670 45.100 -0.376 0.000 0.767 37 G HN 1.433 nan 8.290 nan 0.000 0.546 38 G N -1.353 106.763 108.800 -1.141 0.000 2.366 38 G HA2 0.227 4.186 3.960 -0.000 0.000 0.190 38 G HA3 0.227 4.186 3.960 -0.000 0.000 0.190 38 G C -1.617 172.918 174.900 -0.609 0.000 1.299 38 G CA -0.062 44.641 45.100 -0.661 0.000 1.056 38 G HN 0.529 nan 8.290 nan 0.000 0.468 39 V N 0.840 120.609 119.914 -0.242 0.000 2.495 39 V HA 0.709 4.829 4.120 -0.000 0.000 0.298 39 V C -0.543 175.528 176.094 -0.038 0.000 1.031 39 V CA -0.594 61.628 62.300 -0.130 0.000 0.871 39 V CB 1.425 33.105 31.823 -0.239 0.000 0.988 39 V HN 0.933 nan 8.190 nan 0.000 0.432 40 L N 5.643 126.864 121.223 -0.003 0.000 2.296 40 L HA 0.685 5.025 4.340 -0.000 0.000 0.286 40 L C -1.190 175.543 176.870 -0.227 0.000 1.023 40 L CA 0.202 55.028 54.840 -0.024 0.000 0.812 40 L CB 1.086 43.156 42.059 0.018 0.000 1.223 40 L HN 0.433 nan 8.230 nan 0.000 0.421 41 F N 4.847 124.852 119.950 0.091 0.000 2.427 41 F HA 0.669 5.196 4.527 0.000 0.000 0.346 41 F C -0.186 175.640 175.800 0.044 0.000 1.120 41 F CA -0.638 57.407 58.000 0.076 0.000 1.033 41 F CB 1.906 40.973 39.000 0.111 0.000 1.126 41 F HN 0.142 nan 8.300 nan 0.000 0.462 42 V N 2.825 122.859 119.914 0.201 0.000 2.525 42 V HA 0.844 4.964 4.120 -0.000 0.000 0.299 42 V C -0.601 175.552 176.094 0.097 0.000 1.034 42 V CA -0.895 61.474 62.300 0.116 0.000 0.863 42 V CB 1.489 33.344 31.823 0.054 0.000 0.999 42 V HN 0.893 nan 8.190 nan 0.000 0.423 43 A N 3.069 125.938 122.820 0.082 0.000 2.414 43 A HA 0.733 5.053 4.320 -0.000 0.000 0.306 43 A C -0.354 177.259 177.584 0.048 0.000 1.054 43 A CA -0.675 51.397 52.037 0.059 0.000 0.724 43 A CB 1.109 20.141 19.000 0.052 0.000 1.267 43 A HN 0.805 nan 8.150 nan 0.000 0.418 44 E N 1.604 121.827 120.200 0.039 0.000 2.383 44 E HA 0.088 4.438 4.350 -0.000 0.000 0.257 44 E C -0.790 175.838 176.600 0.046 0.000 1.079 44 E CA 0.262 56.684 56.400 0.036 0.000 0.934 44 E CB 0.243 29.962 29.700 0.031 0.000 0.978 44 E HN 0.441 nan 8.360 nan 0.000 0.462 45 N N 4.850 123.577 118.700 0.045 0.000 2.599 45 N HA 0.177 4.917 4.740 -0.000 0.000 0.283 45 N C -2.492 173.039 175.510 0.035 0.000 1.160 45 N CA -1.837 51.244 53.050 0.050 0.000 0.869 45 N CB 1.486 40.015 38.487 0.069 0.000 1.448 45 N HN 0.053 nan 8.380 nan 0.000 0.535 46 P HA -0.009 nan 4.420 nan 0.000 0.220 46 P C 0.371 177.674 177.300 0.006 0.000 1.152 46 P CA 0.523 63.631 63.100 0.012 0.000 0.812 46 P CB 0.229 31.933 31.700 0.006 0.000 0.792 47 S N 0.264 115.964 115.700 0.000 0.000 2.558 47 S HA -0.018 4.452 4.470 -0.000 0.000 0.288 47 S C 1.593 176.193 174.600 0.000 0.000 1.318 47 S CA -0.332 57.858 58.200 -0.016 0.000 1.056 47 S CB 0.385 63.556 63.200 -0.048 0.000 0.853 47 S HN 0.123 nan 8.310 nan 0.000 0.505 48 R N 2.131 122.628 120.500 -0.006 0.000 2.100 48 R HA 0.057 4.397 4.340 -0.000 0.000 0.220 48 R C 1.601 177.910 176.300 0.015 0.000 1.091 48 R CA 1.334 57.438 56.100 0.007 0.000 0.986 48 R CB -0.426 29.875 30.300 0.003 0.000 0.888 48 R HN 0.642 nan 8.270 nan 0.000 0.444 49 S N -0.021 115.679 115.700 -0.000 0.000 2.589 49 S HA 0.301 4.771 4.470 -0.000 0.000 0.235 49 S C 0.507 175.114 174.600 0.012 0.000 1.051 49 S CA -0.725 57.482 58.200 0.011 0.000 0.978 49 S CB 0.251 63.451 63.200 -0.000 0.000 0.929 49 S HN 0.075 nan 8.310 nan 0.000 0.523 50 L N 2.597 123.794 121.223 -0.043 0.000 2.265 50 L HA 0.493 4.833 4.340 -0.000 0.000 0.288 50 L C -0.280 176.650 176.870 0.101 0.000 1.058 50 L CA -0.280 54.504 54.840 -0.094 0.000 0.809 50 L CB 1.055 42.836 42.059 -0.464 0.000 1.179 50 L HN 0.204 nan 8.230 nan 0.000 0.429 51 Q N 2.684 122.670 119.800 0.310 0.000 2.309 51 Q HA 0.324 4.664 4.340 -0.000 0.000 0.264 51 Q C -0.104 176.175 176.000 0.465 0.000 1.008 51 Q CA -0.708 55.284 55.803 0.314 0.000 0.853 51 Q CB 2.256 31.136 28.738 0.237 0.000 1.314 51 Q HN 0.514 nan 8.270 nan 0.000 0.448 52 K N 0.880 121.456 120.400 0.294 0.000 2.402 52 K HA 0.353 4.672 4.320 -0.000 0.000 0.204 52 K C -0.014 176.595 176.600 0.014 0.000 1.056 52 K CA 0.078 56.441 56.287 0.125 0.000 1.069 52 K CB 0.715 33.184 32.500 -0.052 0.000 0.888 52 K HN 0.360 nan 8.250 nan 0.000 0.546 53 I N 0.935 121.562 120.570 0.095 0.000 2.569 53 I HA 0.312 4.482 4.170 -0.000 0.000 0.296 53 I C -0.735 175.447 176.117 0.110 0.000 1.028 53 I CA -0.936 60.382 61.300 0.031 0.000 1.082 53 I CB 2.154 40.176 38.000 0.038 0.000 1.264 53 I HN 0.014 nan 8.210 nan 0.000 0.429 54 S N 3.842 119.518 115.700 -0.039 0.000 2.565 54 S HA 0.273 4.743 4.470 -0.000 0.000 0.269 54 S C -1.224 172.859 174.600 -0.861 0.000 1.153 54 S CA -0.737 57.244 58.200 -0.365 0.000 0.835 54 S CB 1.775 64.862 63.200 -0.188 0.000 1.122 54 S HN 0.690 nan 8.310 nan 0.000 0.462 55 E N 2.195 121.587 120.200 -1.347 0.000 2.373 55 E HA 0.320 4.670 4.350 -0.000 0.000 0.267 55 E C 0.138 176.559 176.600 -0.299 0.000 1.032 55 E CA -0.220 55.651 56.400 -0.882 0.000 0.889 55 E CB 0.563 29.859 29.700 -0.675 0.000 0.984 55 E HN 0.662 nan 8.360 nan 0.000 0.425 56 L N 3.353 124.539 121.223 -0.061 0.000 2.515 56 L HA 0.264 4.604 4.340 -0.000 0.000 0.202 56 L C 0.069 177.069 176.870 0.218 0.000 1.056 56 L CA -0.017 54.869 54.840 0.077 0.000 0.847 56 L CB 0.388 42.552 42.059 0.175 0.000 1.131 56 L HN 0.588 nan 8.230 nan 0.000 0.484 57 Y N -0.784 119.544 120.300 0.045 0.000 2.840 57 Y HA 0.138 4.688 4.550 -0.001 0.000 0.324 57 Y C 0.355 176.306 175.900 0.085 0.000 1.378 57 Y CA -1.053 57.086 58.100 0.065 0.000 1.077 57 Y CB 0.709 39.221 38.460 0.086 0.000 1.361 57 Y HN -0.094 nan 8.280 nan 0.000 0.459 58 D N 0.263 120.590 120.400 -0.121 0.000 2.160 58 D HA -0.192 4.447 4.640 -0.000 0.000 0.189 58 D C 1.077 177.424 176.300 0.078 0.000 1.003 58 D CA 1.912 55.889 54.000 -0.038 0.000 0.846 58 D CB 0.120 40.917 40.800 -0.004 0.000 0.949 58 D HN 0.365 nan 8.370 nan 0.000 0.446 59 R N -0.272 120.290 120.500 0.104 0.000 2.509 59 R HA 0.247 4.587 4.340 -0.000 0.000 0.300 59 R C -0.405 175.982 176.300 0.145 0.000 0.985 59 R CA -0.027 56.102 56.100 0.048 0.000 1.092 59 R CB 1.385 31.576 30.300 -0.182 0.000 1.237 59 R HN 0.045 nan 8.270 nan 0.000 0.546 60 V N 0.220 120.265 119.914 0.219 0.000 2.495 60 V HA 0.680 4.799 4.120 -0.000 0.000 0.298 60 V C 0.417 176.680 176.094 0.281 0.000 1.031 60 V CA -0.915 61.540 62.300 0.258 0.000 0.871 60 V CB 1.876 33.855 31.823 0.260 0.000 0.988 60 V HN 0.261 nan 8.190 nan 0.000 0.432 61 G N 2.381 111.395 108.800 0.357 0.000 2.600 61 G HA2 0.792 4.752 3.960 -0.000 0.000 0.303 61 G HA3 0.792 4.752 3.960 -0.000 0.000 0.303 61 G C -1.828 173.230 174.900 0.264 0.000 1.253 61 G CA -0.636 44.661 45.100 0.329 0.000 0.974 61 G HN 0.603 nan 8.290 nan 0.000 0.483 62 F N 0.364 120.188 119.950 -0.210 0.000 2.569 62 F HA 0.744 5.271 4.527 0.000 0.000 0.312 62 F C -0.412 175.126 175.800 -0.437 0.000 1.109 62 F CA -0.716 57.162 58.000 -0.202 0.000 0.919 62 F CB 2.075 41.009 39.000 -0.110 0.000 1.211 62 F HN 0.795 nan 8.300 nan 0.000 0.446 63 A N 3.953 126.242 122.820 -0.884 0.000 2.515 63 A HA 0.977 5.297 4.320 -0.000 0.000 0.298 63 A C -1.784 175.233 177.584 -0.944 0.000 1.059 63 A CA -0.200 51.403 52.037 -0.723 0.000 0.698 63 A CB 1.453 20.259 19.000 -0.323 0.000 1.289 63 A HN 1.630 nan 8.150 nan 0.000 0.404 64 A N 0.209 122.546 122.820 -0.804 0.000 2.539 64 A HA 0.974 5.294 4.320 -0.000 0.000 0.296 64 A C -0.391 176.772 177.584 -0.702 0.000 1.073 64 A CA 0.012 51.547 52.037 -0.838 0.000 0.700 64 A CB 1.439 19.808 19.000 -1.052 0.000 1.296 64 A HN 2.531 nan 8.150 nan 0.000 0.405 65 A N -0.006 122.585 122.820 -0.382 0.000 2.413 65 A HA 1.020 5.340 4.320 -0.000 0.000 0.307 65 A C 0.484 178.134 177.584 0.110 0.000 1.087 65 A CA 0.246 52.206 52.037 -0.129 0.000 0.750 65 A CB 1.202 20.176 19.000 -0.044 0.000 1.296 65 A HN 2.897 nan 8.150 nan 0.000 0.423 66 G N 0.451 109.410 108.800 0.264 0.000 2.341 66 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.196 66 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.196 66 G C -0.336 174.764 174.900 0.333 0.000 1.231 66 G CA -0.182 45.087 45.100 0.282 0.000 1.155 66 G HN 0.872 nan 8.290 nan 0.000 0.529 67 K N 0.622 121.115 120.400 0.157 0.000 2.349 67 K HA 0.424 4.744 4.320 -0.000 0.000 0.289 67 K C 1.245 177.633 176.600 -0.354 0.000 1.064 67 K CA -0.166 56.102 56.287 -0.031 0.000 0.947 67 K CB 0.242 32.682 32.500 -0.100 0.000 1.007 67 K HN 0.446 nan 8.250 nan 0.000 0.478 68 F N 5.368 124.969 119.950 -0.581 0.000 2.069 68 F HA -0.292 4.235 4.527 -0.001 0.000 0.298 68 F C 1.685 176.930 175.800 -0.925 0.000 1.113 68 F CA 2.505 59.802 58.000 -1.172 0.000 1.214 68 F CB -0.293 38.406 39.000 -0.502 0.000 0.978 68 F HN 0.817 nan 8.300 nan 0.000 0.474 69 N N -0.521 117.912 118.700 -0.446 0.000 2.205 69 N HA -0.222 4.518 4.740 -0.000 0.000 0.186 69 N C 1.467 176.674 175.510 -0.506 0.000 1.015 69 N CA 1.775 54.576 53.050 -0.414 0.000 0.862 69 N CB -0.602 37.791 38.487 -0.156 0.000 0.986 69 N HN 0.529 nan 8.380 nan 0.000 0.429 70 E N -0.234 119.622 120.200 -0.572 0.000 2.051 70 E HA -0.097 4.253 4.350 -0.000 0.000 0.189 70 E C 1.581 178.017 176.600 -0.274 0.000 0.979 70 E CA 1.201 57.203 56.400 -0.663 0.000 0.803 70 E CB -0.223 28.866 29.700 -1.019 0.000 0.761 70 E HN 0.665 nan 8.360 nan 0.000 0.451 71 F N 1.052 120.908 119.950 -0.158 0.000 2.325 71 F HA 0.060 4.587 4.527 -0.000 0.000 0.299 71 F C 1.591 177.346 175.800 -0.074 0.000 1.090 71 F CA 0.913 58.911 58.000 -0.005 0.000 1.392 71 F CB -0.675 38.361 39.000 0.060 0.000 1.053 71 F HN -0.121 nan 8.300 nan 0.000 0.521 72 D N 0.587 120.767 120.400 -0.366 0.000 2.117 72 D HA -0.198 4.442 4.640 -0.000 0.000 0.198 72 D C 1.990 178.177 176.300 -0.188 0.000 0.982 72 D CA 1.409 55.181 54.000 -0.381 0.000 0.828 72 D CB -0.286 39.960 40.800 -0.923 0.000 0.967 72 D HN 0.152 nan 8.370 nan 0.000 0.464 73 N N -0.061 118.557 118.700 -0.138 0.000 2.061 73 N HA -0.148 4.591 4.740 -0.000 0.000 0.193 73 N C 2.002 177.564 175.510 0.087 0.000 1.030 73 N CA 0.863 53.918 53.050 0.007 0.000 0.856 73 N CB -0.282 38.272 38.487 0.112 0.000 1.023 73 N HN 0.320 nan 8.380 nan 0.000 0.424 74 L N 0.750 122.079 121.223 0.177 0.000 2.093 74 L HA -0.084 4.255 4.340 -0.000 0.000 0.208 74 L C 2.684 179.658 176.870 0.174 0.000 1.085 74 L CA 0.742 55.748 54.840 0.277 0.000 0.755 74 L CB -0.320 41.933 42.059 0.324 0.000 0.904 74 L HN 0.163 nan 8.230 nan 0.000 0.435 75 R N 0.567 120.978 120.500 -0.148 0.000 2.080 75 R HA -0.184 4.156 4.340 -0.000 0.000 0.236 75 R C 2.480 178.628 176.300 -0.253 0.000 1.137 75 R CA 1.657 57.381 56.100 -0.627 0.000 0.943 75 R CB -0.088 29.750 30.300 -0.771 0.000 0.846 75 R HN 0.276 nan 8.270 nan 0.000 0.431 76 R N -0.801 119.620 120.500 -0.131 0.000 2.096 76 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 76 R C 2.379 178.674 176.300 -0.008 0.000 1.127 76 R CA 1.251 57.312 56.100 -0.064 0.000 0.968 76 R CB -0.466 29.807 30.300 -0.045 0.000 0.861 76 R HN 0.396 nan 8.270 nan 0.000 0.440 77 G N 0.183 109.003 108.800 0.033 0.000 2.422 77 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 77 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 77 G C 1.474 176.397 174.900 0.037 0.000 1.146 77 G CA 0.807 45.939 45.100 0.053 0.000 0.769 77 G HN 0.452 nan 8.290 nan 0.000 0.547 78 G N 0.976 109.799 108.800 0.037 0.000 2.402 78 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.216 78 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.216 78 G C 1.767 176.703 174.900 0.059 0.000 1.162 78 G CA 0.730 45.812 45.100 -0.031 0.000 0.777 78 G HN 0.432 nan 8.290 nan 0.000 0.539 79 I N 0.283 120.872 120.570 0.031 0.000 2.226 79 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 79 I C 2.821 178.975 176.117 0.062 0.000 1.100 79 I CA 1.422 62.750 61.300 0.046 0.000 1.374 79 I CB -0.154 37.842 38.000 -0.006 0.000 1.057 79 I HN 0.192 nan 8.210 nan 0.000 0.413 80 Q N 1.035 120.864 119.800 0.049 0.000 2.061 80 Q HA -0.271 4.069 4.340 -0.000 0.000 0.204 80 Q C 2.090 178.123 176.000 0.056 0.000 0.984 80 Q CA 2.096 57.925 55.803 0.044 0.000 0.846 80 Q CB -0.593 28.170 28.738 0.042 0.000 0.902 80 Q HN 0.489 nan 8.270 nan 0.000 0.421 81 F N 0.193 120.105 119.950 -0.064 0.000 2.102 81 F HA -0.110 4.416 4.527 -0.000 0.000 0.298 81 F C 1.956 177.701 175.800 -0.093 0.000 1.105 81 F CA 1.761 59.710 58.000 -0.085 0.000 1.239 81 F CB -0.750 38.162 39.000 -0.147 0.000 0.991 81 F HN 0.162 nan 8.300 nan 0.000 0.474 82 A N 0.113 122.938 122.820 0.009 0.000 1.883 82 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 82 A C 1.971 179.401 177.584 -0.257 0.000 1.186 82 A CA 2.097 54.010 52.037 -0.207 0.000 0.624 82 A CB -1.134 17.820 19.000 -0.077 0.000 0.822 82 A HN 0.463 nan 8.150 nan 0.000 0.444 83 D N -0.822 119.585 120.400 0.010 0.000 2.144 83 D HA -0.073 4.567 4.640 -0.000 0.000 0.199 83 D C 2.017 178.341 176.300 0.040 0.000 0.984 83 D CA 1.720 55.802 54.000 0.136 0.000 0.834 83 D CB -0.570 40.301 40.800 0.119 0.000 0.955 83 D HN 0.404 nan 8.370 nan 0.000 0.465 84 T N 0.913 115.430 114.554 -0.063 0.000 2.737 84 T HA -0.092 4.258 4.350 -0.000 0.000 0.265 84 T C 1.936 176.581 174.700 -0.092 0.000 1.038 84 T CA 0.726 62.787 62.100 -0.065 0.000 1.144 84 T CB 0.166 68.966 68.868 -0.113 0.000 0.866 84 T HN -0.013 nan 8.240 nan 0.000 0.434 85 R N 0.890 121.225 120.500 -0.275 0.000 2.083 85 R HA 0.011 4.351 4.340 -0.000 0.000 0.237 85 R C 2.795 179.091 176.300 -0.007 0.000 1.137 85 R CA 1.587 57.573 56.100 -0.191 0.000 0.951 85 R CB -1.431 28.588 30.300 -0.468 0.000 0.851 85 R HN 0.501 nan 8.270 nan 0.000 0.434 86 G N -0.684 108.071 108.800 -0.075 0.000 2.448 86 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.219 86 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.219 86 G C 1.413 176.409 174.900 0.159 0.000 1.127 86 G CA 0.629 45.775 45.100 0.076 0.000 0.766 86 G HN 0.389 nan 8.290 nan 0.000 0.552 87 Y N 1.484 121.790 120.300 0.010 0.000 2.314 87 Y HA 0.341 4.891 4.550 -0.000 0.000 0.294 87 Y C 2.750 178.596 175.900 -0.090 0.000 1.119 87 Y CA 0.771 58.861 58.100 -0.017 0.000 1.179 87 Y CB -0.127 38.319 38.460 -0.024 0.000 1.025 87 Y HN 0.203 nan 8.280 nan 0.000 0.541 88 A N -1.143 121.576 122.820 -0.169 0.000 2.014 88 A HA -0.004 4.316 4.320 -0.000 0.000 0.218 88 A C 0.994 178.151 177.584 -0.712 0.000 1.163 88 A CA 1.326 53.082 52.037 -0.469 0.000 0.652 88 A CB -0.600 18.111 19.000 -0.482 0.000 0.808 88 A HN 0.551 nan 8.150 nan 0.000 0.449 89 Y N -1.625 118.601 120.300 -0.124 0.000 2.844 89 Y HA 0.492 5.042 4.550 -0.000 0.000 0.130 89 Y C 0.296 176.148 175.900 -0.079 0.000 0.874 89 Y CA -0.103 57.938 58.100 -0.098 0.000 1.804 89 Y CB 0.157 38.567 38.460 -0.084 0.000 1.191 89 Y HN 0.205 nan 8.280 nan 0.000 0.336 90 D N -1.647 118.850 120.400 0.162 0.000 2.602 90 D HA 0.329 4.969 4.640 -0.000 0.000 0.236 90 D C 0.273 176.654 176.300 0.135 0.000 1.209 90 D CA -0.539 53.521 54.000 0.100 0.000 0.831 90 D CB 1.554 42.396 40.800 0.070 0.000 1.478 90 D HN 0.136 nan 8.370 nan 0.000 0.438 91 R N 0.533 121.143 120.500 0.184 0.000 2.091 91 R HA -0.020 4.320 4.340 -0.000 0.000 0.238 91 R C 1.525 178.002 176.300 0.294 0.000 1.136 91 R CA 0.668 56.971 56.100 0.340 0.000 0.959 91 R CB -0.035 30.455 30.300 0.317 0.000 0.856 91 R HN 0.223 nan 8.270 nan 0.000 0.437 92 R N 1.045 121.640 120.500 0.158 0.000 2.293 92 R HA -0.067 4.273 4.340 -0.000 0.000 0.219 92 R C 0.828 177.170 176.300 0.069 0.000 1.091 92 R CA 0.911 57.056 56.100 0.075 0.000 1.004 92 R CB -0.220 30.047 30.300 -0.056 0.000 0.865 92 R HN 0.373 nan 8.270 nan 0.000 0.469 93 D N -0.081 120.352 120.400 0.054 0.000 2.349 93 D HA 0.004 4.644 4.640 -0.000 0.000 0.215 93 D C 0.117 176.395 176.300 -0.036 0.000 1.016 93 D CA 0.232 54.227 54.000 -0.009 0.000 0.870 93 D CB 0.638 41.413 40.800 -0.041 0.000 0.917 93 D HN -0.099 nan 8.370 nan 0.000 0.524 94 V N 1.909 121.805 119.914 -0.029 0.000 2.461 94 V HA 0.241 4.360 4.120 -0.000 0.000 0.275 94 V C 0.702 176.816 176.094 0.033 0.000 1.047 94 V CA -0.092 62.141 62.300 -0.111 0.000 0.955 94 V CB 1.279 32.808 31.823 -0.490 0.000 0.988 94 V HN 0.137 nan 8.190 nan 0.000 0.471 95 T N 1.156 115.732 114.554 0.037 0.000 2.906 95 T HA 0.558 4.908 4.350 -0.000 0.000 0.295 95 T C 1.154 175.900 174.700 0.078 0.000 1.075 95 T CA 0.007 62.158 62.100 0.086 0.000 1.005 95 T CB 1.850 70.760 68.868 0.070 0.000 1.136 95 T HN 0.632 nan 8.240 nan 0.000 0.498 96 G N 0.426 109.303 108.800 0.127 0.000 2.418 96 G HA2 -0.182 3.777 3.960 -0.000 0.000 0.217 96 G HA3 -0.182 3.777 3.960 -0.000 0.000 0.217 96 G C 1.435 176.294 174.900 -0.069 0.000 1.158 96 G CA 0.691 45.878 45.100 0.145 0.000 0.771 96 G HN 0.837 nan 8.290 nan 0.000 0.545 97 R N -0.053 120.368 120.500 -0.132 0.000 2.083 97 R HA -0.131 4.209 4.340 -0.000 0.000 0.237 97 R C 2.645 178.757 176.300 -0.314 0.000 1.137 97 R CA 1.984 57.817 56.100 -0.446 0.000 0.951 97 R CB -0.378 29.829 30.300 -0.154 0.000 0.851 97 R HN 0.491 nan 8.270 nan 0.000 0.434 98 Q N 0.196 119.911 119.800 -0.141 0.000 2.061 98 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 98 Q C 2.227 178.122 176.000 -0.175 0.000 0.984 98 Q CA 1.846 57.593 55.803 -0.093 0.000 0.846 98 Q CB -0.071 28.683 28.738 0.027 0.000 0.902 98 Q HN 0.347 nan 8.270 nan 0.000 0.421 99 L N -0.260 120.881 121.223 -0.136 0.000 2.046 99 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 99 L C 2.440 179.175 176.870 -0.225 0.000 1.077 99 L CA 1.274 55.976 54.840 -0.230 0.000 0.747 99 L CB -0.519 41.523 42.059 -0.029 0.000 0.896 99 L HN 0.270 nan 8.230 nan 0.000 0.432 100 A N -0.198 122.533 122.820 -0.149 0.000 1.908 100 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 100 A C 2.175 179.673 177.584 -0.144 0.000 1.181 100 A CA 2.087 54.061 52.037 -0.104 0.000 0.627 100 A CB -0.766 17.990 19.000 -0.408 0.000 0.818 100 A HN 0.489 nan 8.150 nan 0.000 0.445 101 N N 0.186 118.741 118.700 -0.242 0.000 2.069 101 N HA -0.137 4.603 4.740 -0.000 0.000 0.191 101 N C 1.717 177.097 175.510 -0.216 0.000 1.031 101 N CA 1.775 54.705 53.050 -0.201 0.000 0.852 101 N CB -0.524 37.847 38.487 -0.193 0.000 1.018 101 N HN 0.201 nan 8.380 nan 0.000 0.423 102 V N 0.294 119.990 119.914 -0.364 0.000 2.427 102 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 102 V C 1.606 177.496 176.094 -0.340 0.000 1.051 102 V CA 1.340 63.344 62.300 -0.493 0.000 1.048 102 V CB -0.594 30.604 31.823 -1.042 0.000 0.666 102 V HN 0.260 nan 8.190 nan 0.000 0.456 103 Y N 0.626 120.809 120.300 -0.195 0.000 2.181 103 Y HA -0.117 4.433 4.550 -0.000 0.000 0.288 103 Y C 2.503 178.352 175.900 -0.086 0.000 1.146 103 Y CA 1.158 59.199 58.100 -0.098 0.000 1.164 103 Y CB -1.218 37.223 38.460 -0.031 0.000 0.982 103 Y HN 0.287 nan 8.280 nan 0.000 0.515 104 A N -0.112 122.740 122.820 0.054 0.000 1.883 104 A HA -0.316 4.004 4.320 -0.000 0.000 0.217 104 A C 2.266 179.835 177.584 -0.025 0.000 1.186 104 A CA 2.064 54.097 52.037 -0.006 0.000 0.624 104 A CB -0.978 17.996 19.000 -0.043 0.000 0.822 104 A HN 0.548 nan 8.150 nan 0.000 0.444 105 Q N -0.918 118.850 119.800 -0.054 0.000 2.084 105 Q HA -0.170 4.170 4.340 -0.000 0.000 0.202 105 Q C 2.015 177.992 176.000 -0.038 0.000 0.978 105 Q CA 2.181 57.951 55.803 -0.055 0.000 0.844 105 Q CB -0.338 28.349 28.738 -0.085 0.000 0.898 105 Q HN 0.595 nan 8.270 nan 0.000 0.426 106 T N 1.438 115.969 114.554 -0.037 0.000 2.701 106 T HA -0.102 4.248 4.350 -0.000 0.000 0.263 106 T C 1.844 176.536 174.700 -0.013 0.000 1.040 106 T CA 1.257 63.343 62.100 -0.024 0.000 1.147 106 T CB -0.230 68.639 68.868 0.002 0.000 0.865 106 T HN 0.236 nan 8.240 nan 0.000 0.426 107 L N 0.683 121.922 121.223 0.026 0.000 2.083 107 L HA -0.014 4.326 4.340 -0.000 0.000 0.209 107 L C 2.947 179.852 176.870 0.059 0.000 1.083 107 L CA 1.201 56.060 54.840 0.032 0.000 0.752 107 L CB -0.862 41.232 42.059 0.058 0.000 0.899 107 L HN 0.377 nan 8.230 nan 0.000 0.433 108 G N -0.981 107.838 108.800 0.032 0.000 2.440 108 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 108 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 108 G C 1.570 176.527 174.900 0.095 0.000 1.154 108 G CA 1.339 46.473 45.100 0.057 0.000 0.767 108 G HN 0.275 nan 8.290 nan 0.000 0.552 109 T N 1.218 115.794 114.554 0.037 0.000 2.737 109 T HA -0.023 4.327 4.350 -0.000 0.000 0.265 109 T C 2.405 177.114 174.700 0.015 0.000 1.038 109 T CA 0.931 63.043 62.100 0.020 0.000 1.144 109 T CB -0.159 68.701 68.868 -0.012 0.000 0.866 109 T HN 0.236 nan 8.240 nan 0.000 0.434 110 I N 0.363 120.922 120.570 -0.019 0.000 2.208 110 I HA -0.165 4.005 4.170 -0.000 0.000 0.245 110 I C 2.112 178.253 176.117 0.039 0.000 1.097 110 I CA 1.393 62.648 61.300 -0.076 0.000 1.363 110 I CB -0.367 37.466 38.000 -0.280 0.000 1.051 110 I HN 0.162 nan 8.210 nan 0.000 0.413 111 F N 1.677 121.621 119.950 -0.010 0.000 2.216 111 F HA -0.249 4.277 4.527 -0.000 0.000 0.300 111 F C 2.627 178.451 175.800 0.040 0.000 1.085 111 F CA 1.982 60.014 58.000 0.053 0.000 1.326 111 F CB -0.283 38.774 39.000 0.095 0.000 1.027 111 F HN 0.135 nan 8.300 nan 0.000 0.497 112 T N -4.055 110.528 114.554 0.049 0.000 3.037 112 T HA 0.140 4.490 4.350 -0.000 0.000 0.252 112 T C 1.432 176.098 174.700 -0.057 0.000 1.073 112 T CA 0.754 62.834 62.100 -0.035 0.000 1.091 112 T CB -0.014 68.895 68.868 0.069 0.000 0.935 112 T HN 0.400 nan 8.240 nan 0.000 0.488 113 E N 0.003 120.181 120.200 -0.037 0.000 2.421 113 E HA 0.222 4.572 4.350 -0.000 0.000 0.209 113 E C 0.545 177.124 176.600 -0.036 0.000 0.871 113 E CA -0.268 56.112 56.400 -0.033 0.000 1.064 113 E CB 0.474 30.164 29.700 -0.017 0.000 1.075 113 E HN 0.343 nan 8.360 nan 0.000 0.513 114 Q N 0.518 120.295 119.800 -0.039 0.000 2.492 114 Q HA 0.164 4.503 4.340 -0.000 0.000 0.238 114 Q C 0.867 176.856 176.000 -0.019 0.000 1.045 114 Q CA 0.496 56.287 55.803 -0.019 0.000 0.934 114 Q CB 1.034 29.767 28.738 -0.008 0.000 1.276 114 Q HN 0.162 nan 8.270 nan 0.000 0.521 115 A N 2.865 125.686 122.820 0.002 0.000 1.933 115 A HA -0.076 4.244 4.320 -0.000 0.000 0.218 115 A C 0.491 178.069 177.584 -0.010 0.000 1.175 115 A CA 1.505 53.539 52.037 -0.005 0.000 0.628 115 A CB -0.085 18.919 19.000 0.007 0.000 0.814 115 A HN 0.533 nan 8.150 nan 0.000 0.444 116 K N -0.273 120.139 120.400 0.021 0.000 2.422 116 K HA 0.479 4.799 4.320 -0.000 0.000 0.251 116 K C -3.233 173.415 176.600 0.080 0.000 0.933 116 K CA -2.459 53.843 56.287 0.024 0.000 0.798 116 K CB 1.895 34.417 32.500 0.037 0.000 1.238 116 K HN -0.094 nan 8.250 nan 0.000 0.428 117 P HA -0.001 nan 4.420 nan 0.000 0.269 117 P C -1.048 176.449 177.300 0.328 0.000 1.215 117 P CA -0.127 63.072 63.100 0.166 0.000 0.780 117 P CB 0.186 31.976 31.700 0.150 0.000 0.898 118 Y N 0.814 121.202 120.300 0.145 0.000 2.465 118 Y HA 0.052 4.602 4.550 -0.001 0.000 0.331 118 Y C 1.158 177.137 175.900 0.132 0.000 1.102 118 Y CA -0.147 58.027 58.100 0.123 0.000 1.358 118 Y CB -0.198 38.343 38.460 0.136 0.000 1.213 118 Y HN 0.392 nan 8.280 nan 0.000 0.525 119 E N 3.461 123.747 120.200 0.145 0.000 1.979 119 E HA 0.352 4.702 4.350 -0.000 0.000 0.285 119 E C -0.723 175.966 176.600 0.148 0.000 1.188 119 E CA -0.361 56.098 56.400 0.098 0.000 1.214 119 E CB 0.058 29.775 29.700 0.029 0.000 1.210 119 E HN 0.377 nan 8.360 nan 0.000 0.477 120 V N -1.423 118.627 119.914 0.227 0.000 3.114 120 V HA 0.587 4.707 4.120 -0.000 0.000 0.308 120 V C -0.904 175.298 176.094 0.181 0.000 1.168 120 V CA -1.023 61.413 62.300 0.227 0.000 1.015 120 V CB 2.464 34.457 31.823 0.282 0.000 1.050 120 V HN 0.305 nan 8.190 nan 0.000 0.433 121 E N 1.712 121.959 120.200 0.079 0.000 2.275 121 E HA 0.742 5.092 4.350 -0.000 0.000 0.270 121 E C -1.782 174.736 176.600 -0.137 0.000 0.882 121 E CA -0.740 55.660 56.400 0.001 0.000 0.758 121 E CB 2.161 31.870 29.700 0.016 0.000 1.195 121 E HN 0.830 nan 8.360 nan 0.000 0.419 122 L N 2.658 123.770 121.223 -0.184 0.000 2.362 122 L HA 0.629 4.969 4.340 -0.000 0.000 0.271 122 L C -0.727 175.982 176.870 -0.269 0.000 1.002 122 L CA -1.170 53.451 54.840 -0.364 0.000 0.818 122 L CB 1.943 43.713 42.059 -0.481 0.000 1.298 122 L HN 0.548 nan 8.230 nan 0.000 0.420 123 C N 3.081 122.182 119.300 -0.332 0.000 2.345 123 C HA 0.784 5.244 4.460 -0.000 0.000 0.323 123 C C -0.212 174.753 174.990 -0.041 0.000 1.276 123 C CA -0.347 58.609 59.018 -0.104 0.000 1.543 123 C CB 0.939 28.685 27.740 0.010 0.000 2.211 123 C HN 0.584 nan 8.230 nan 0.000 0.493 124 V N 5.931 125.931 119.914 0.143 0.000 2.417 124 V HA 0.806 4.926 4.120 -0.000 0.000 0.291 124 V C 0.498 176.800 176.094 0.345 0.000 1.024 124 V CA -0.054 62.412 62.300 0.278 0.000 0.861 124 V CB 1.348 33.368 31.823 0.329 0.000 0.985 124 V HN 1.148 nan 8.190 nan 0.000 0.436 125 A N 4.153 127.199 122.820 0.377 0.000 2.374 125 A HA 0.901 5.221 4.320 -0.000 0.000 0.317 125 A C -0.707 177.043 177.584 0.277 0.000 1.094 125 A CA -0.621 51.596 52.037 0.300 0.000 0.765 125 A CB 1.744 20.913 19.000 0.280 0.000 1.268 125 A HN 0.820 nan 8.150 nan 0.000 0.438 126 E N 0.687 120.997 120.200 0.183 0.000 2.292 126 E HA 0.585 4.934 4.350 -0.000 0.000 0.272 126 E C -1.086 175.554 176.600 0.066 0.000 0.881 126 E CA -0.708 55.780 56.400 0.147 0.000 0.754 126 E CB 2.094 31.894 29.700 0.167 0.000 1.201 126 E HN 0.832 nan 8.360 nan 0.000 0.425 127 V N 0.427 120.363 119.914 0.036 0.000 3.177 127 V HA 0.915 5.035 4.120 -0.000 0.000 0.319 127 V C 0.236 176.305 176.094 -0.041 0.000 1.125 127 V CA -0.579 61.714 62.300 -0.012 0.000 1.029 127 V CB 1.188 32.997 31.823 -0.023 0.000 1.119 127 V HN 0.832 nan 8.190 nan 0.000 0.452 128 A N 0.651 123.454 122.820 -0.028 0.000 2.466 128 A HA 0.342 4.661 4.320 -0.000 0.000 0.238 128 A C 0.404 177.973 177.584 -0.025 0.000 1.074 128 A CA -0.194 51.843 52.037 -0.001 0.000 0.774 128 A CB -0.491 18.518 19.000 0.014 0.000 1.015 128 A HN 0.995 nan 8.150 nan 0.000 0.498 129 H N -0.431 118.682 119.070 0.073 0.000 2.690 129 H HA 0.039 4.595 4.556 -0.000 0.000 0.365 129 H C -0.351 175.043 175.328 0.110 0.000 1.142 129 H CA 0.578 56.689 56.048 0.105 0.000 1.417 129 H CB 0.335 30.157 29.762 0.101 0.000 1.446 129 H HN 0.676 nan 8.280 nan 0.000 0.599 130 Y N 0.649 121.039 120.300 0.150 0.000 2.881 130 Y HA -0.017 4.533 4.550 -0.000 0.000 0.335 130 Y C 1.360 177.306 175.900 0.078 0.000 1.263 130 Y CA 1.360 59.511 58.100 0.087 0.000 1.572 130 Y CB -0.102 38.403 38.460 0.075 0.000 1.237 130 Y HN 0.963 nan 8.280 nan 0.000 0.568 131 G N 3.765 112.240 108.800 -0.543 0.000 2.148 131 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 131 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 131 G C -0.019 174.796 174.900 -0.142 0.000 0.981 131 G CA 0.274 45.129 45.100 -0.409 0.000 0.670 131 G HN 0.636 nan 8.290 nan 0.000 0.528 132 E N 0.182 120.343 120.200 -0.064 0.000 2.222 132 E HA 0.590 4.939 4.350 -0.000 0.000 0.267 132 E C -0.080 176.507 176.600 -0.021 0.000 0.963 132 E CA -0.195 56.199 56.400 -0.009 0.000 0.837 132 E CB 1.168 30.904 29.700 0.059 0.000 1.183 132 E HN 0.281 nan 8.360 nan 0.000 0.403 133 T N 0.208 114.756 114.554 -0.010 0.000 2.772 133 T HA 0.554 4.904 4.350 -0.000 0.000 0.288 133 T C -0.397 174.304 174.700 0.002 0.000 0.994 133 T CA -0.924 61.168 62.100 -0.013 0.000 0.951 133 T CB 0.907 69.765 68.868 -0.016 0.000 0.933 133 T HN 0.378 nan 8.240 nan 0.000 0.447 134 K N 2.544 122.944 120.400 0.000 0.000 2.587 134 K HA 0.243 4.563 4.320 -0.000 0.000 0.256 134 K C -0.669 175.927 176.600 -0.006 0.000 0.974 134 K CA -0.661 55.631 56.287 0.008 0.000 0.855 134 K CB 1.842 34.361 32.500 0.032 0.000 1.292 134 K HN 0.554 nan 8.250 nan 0.000 0.444 135 R N 3.594 124.087 120.500 -0.011 0.000 2.583 135 R HA 0.049 4.389 4.340 -0.000 0.000 0.274 135 R C -2.156 174.124 176.300 -0.033 0.000 0.998 135 R CA -1.044 55.042 56.100 -0.023 0.000 1.081 135 R CB 0.038 30.321 30.300 -0.030 0.000 0.940 135 R HN 0.388 nan 8.270 nan 0.000 0.413 136 P HA -0.045 nan 4.420 nan 0.000 0.268 136 P C -0.957 176.294 177.300 -0.081 0.000 1.208 136 P CA 0.381 63.450 63.100 -0.052 0.000 0.777 136 P CB 0.559 32.220 31.700 -0.066 0.000 0.875 137 E N 1.142 121.293 120.200 -0.081 0.000 2.210 137 E HA 0.489 4.839 4.350 -0.000 0.000 0.266 137 E C -0.860 175.594 176.600 -0.243 0.000 0.883 137 E CA -0.632 55.647 56.400 -0.202 0.000 0.761 137 E CB 1.296 30.913 29.700 -0.138 0.000 1.156 137 E HN 0.297 nan 8.360 nan 0.000 0.412 138 L N 3.318 124.299 121.223 -0.405 0.000 2.356 138 L HA 0.503 4.842 4.340 -0.000 0.000 0.277 138 L C -1.199 175.385 176.870 -0.476 0.000 0.996 138 L CA -0.899 53.768 54.840 -0.288 0.000 0.822 138 L CB 0.754 42.699 42.059 -0.190 0.000 1.256 138 L HN 0.505 nan 8.230 nan 0.000 0.413 139 Y N 2.008 122.309 120.300 0.001 0.000 2.429 139 Y HA 0.568 5.118 4.550 -0.000 0.000 0.342 139 Y C -0.061 175.825 175.900 -0.025 0.000 1.004 139 Y CA -0.757 57.335 58.100 -0.013 0.000 1.075 139 Y CB 1.936 40.404 38.460 0.013 0.000 1.214 139 Y HN 0.428 nan 8.280 nan 0.000 0.455 140 R N 3.651 124.207 120.500 0.093 0.000 2.393 140 R HA 0.609 4.948 4.340 -0.000 0.000 0.315 140 R C -2.017 174.285 176.300 0.004 0.000 0.952 140 R CA -0.715 55.395 56.100 0.016 0.000 0.842 140 R CB 0.728 31.010 30.300 -0.029 0.000 1.163 140 R HN 0.766 nan 8.270 nan 0.000 0.450 141 I N 3.614 124.168 120.570 -0.027 0.000 2.378 141 I HA 0.244 4.414 4.170 -0.000 0.000 0.291 141 I C 0.751 176.819 176.117 -0.082 0.000 0.992 141 I CA -0.347 60.926 61.300 -0.046 0.000 1.154 141 I CB 2.012 40.004 38.000 -0.014 0.000 1.315 141 I HN 0.621 nan 8.210 nan 0.000 0.448 142 T N 1.354 115.827 114.554 -0.135 0.000 2.910 142 T HA 0.307 4.657 4.350 -0.000 0.000 0.279 142 T C 1.166 175.735 174.700 -0.218 0.000 0.989 142 T CA -0.355 61.628 62.100 -0.194 0.000 0.968 142 T CB 0.512 69.166 68.868 -0.357 0.000 1.135 142 T HN 0.569 nan 8.240 nan 0.000 0.562 143 Y N 0.359 120.624 120.300 -0.058 0.000 2.403 143 Y HA 0.006 4.556 4.550 -0.000 0.000 0.291 143 Y C 1.611 177.421 175.900 -0.150 0.000 1.143 143 Y CA 1.157 59.248 58.100 -0.014 0.000 1.257 143 Y CB -0.961 37.540 38.460 0.068 0.000 0.984 143 Y HN 0.648 nan 8.280 nan 0.000 0.550 144 D N -0.757 119.226 120.400 -0.696 0.000 2.349 144 D HA 0.183 4.823 4.640 -0.000 0.000 0.214 144 D C 1.757 177.834 176.300 -0.371 0.000 1.063 144 D CA 0.450 53.950 54.000 -0.834 0.000 0.847 144 D CB 0.052 40.097 40.800 -1.258 0.000 0.933 144 D HN 0.517 nan 8.370 nan 0.000 0.513 145 G N 0.006 108.661 108.800 -0.242 0.000 2.175 145 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.244 145 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.244 145 G C 0.324 175.140 174.900 -0.141 0.000 0.982 145 G CA 0.158 45.180 45.100 -0.130 0.000 0.641 145 G HN 0.397 nan 8.290 nan 0.000 0.527 146 S N 0.022 115.595 115.700 -0.211 0.000 2.568 146 S HA 0.544 5.014 4.470 -0.000 0.000 0.282 146 S C 0.219 174.748 174.600 -0.118 0.000 1.338 146 S CA 0.657 58.756 58.200 -0.168 0.000 1.045 146 S CB 1.556 64.627 63.200 -0.215 0.000 0.873 146 S HN 0.908 nan 8.310 nan 0.000 0.516 147 I N 1.143 121.668 120.570 -0.075 0.000 2.686 147 I HA 0.734 4.904 4.170 -0.000 0.000 0.295 147 I C -1.205 174.908 176.117 -0.007 0.000 1.114 147 I CA -0.672 60.611 61.300 -0.029 0.000 1.038 147 I CB 1.648 39.638 38.000 -0.015 0.000 1.238 147 I HN 0.696 nan 8.210 nan 0.000 0.420 148 A N 4.609 127.444 122.820 0.025 0.000 2.488 148 A HA 0.601 4.921 4.320 -0.000 0.000 0.298 148 A C -1.831 175.773 177.584 0.032 0.000 1.044 148 A CA -0.636 51.406 52.037 0.008 0.000 0.693 148 A CB 1.391 20.363 19.000 -0.046 0.000 1.272 148 A HN 0.749 nan 8.150 nan 0.000 0.402 149 D N 1.525 121.921 120.400 -0.006 0.000 2.177 149 D HA 0.542 5.181 4.640 -0.000 0.000 0.247 149 D C -0.470 175.688 176.300 -0.238 0.000 1.063 149 D CA -0.244 53.642 54.000 -0.189 0.000 0.867 149 D CB 1.068 41.693 40.800 -0.291 0.000 1.168 149 D HN 0.255 nan 8.370 nan 0.000 0.445 150 E N 2.373 122.389 120.200 -0.307 0.000 2.195 150 E HA 0.264 4.614 4.350 -0.000 0.000 0.271 150 E C -1.780 174.593 176.600 -0.379 0.000 0.923 150 E CA -2.009 54.194 56.400 -0.327 0.000 0.790 150 E CB 1.679 31.183 29.700 -0.327 0.000 1.155 150 E HN 0.314 nan 8.360 nan 0.000 0.402 151 P HA 0.049 nan 4.420 nan 0.000 0.219 151 P C 0.574 177.513 177.300 -0.601 0.000 1.154 151 P CA 1.288 64.035 63.100 -0.588 0.000 0.826 151 P CB 0.410 31.607 31.700 -0.839 0.000 0.795 152 H N -2.744 116.126 119.070 -0.334 0.000 2.521 152 H HA 0.322 4.878 4.556 -0.000 0.000 0.267 152 H C 0.268 175.386 175.328 -0.350 0.000 0.963 152 H CA -0.131 55.690 56.048 -0.378 0.000 1.175 152 H CB 0.420 29.819 29.762 -0.605 0.000 1.450 152 H HN 0.092 nan 8.280 nan 0.000 0.472 153 F N -1.308 118.475 119.950 -0.277 0.000 2.713 153 F HA 0.657 5.184 4.527 -0.000 0.000 0.311 153 F C -1.958 173.754 175.800 -0.147 0.000 1.141 153 F CA -1.483 56.385 58.000 -0.221 0.000 0.939 153 F CB 1.196 40.034 39.000 -0.271 0.000 1.325 153 F HN -0.307 nan 8.300 nan 0.000 0.453 154 V N 2.127 122.134 119.914 0.155 0.000 2.709 154 V HA 0.724 4.844 4.120 -0.000 0.000 0.308 154 V C -1.044 175.137 176.094 0.146 0.000 1.062 154 V CA -0.813 61.536 62.300 0.082 0.000 0.901 154 V CB 1.916 33.746 31.823 0.011 0.000 1.003 154 V HN 0.810 nan 8.190 nan 0.000 0.425 155 V N 5.737 125.726 119.914 0.126 0.000 2.540 155 V HA 0.650 4.770 4.120 -0.000 0.000 0.302 155 V C -0.285 175.836 176.094 0.045 0.000 1.035 155 V CA -0.402 61.952 62.300 0.090 0.000 0.873 155 V CB 1.761 33.647 31.823 0.105 0.000 0.992 155 V HN 0.876 nan 8.190 nan 0.000 0.428 156 M N 2.816 122.431 119.600 0.026 0.000 2.501 156 M HA 0.791 5.271 4.480 -0.000 0.000 0.293 156 M C 0.155 176.462 176.300 0.013 0.000 1.192 156 M CA -0.362 54.943 55.300 0.008 0.000 0.886 156 M CB 2.480 35.063 32.600 -0.029 0.000 1.710 156 M HN 0.964 nan 8.290 nan 0.000 0.457 157 G N 0.910 109.725 108.800 0.026 0.000 2.716 157 G HA2 0.329 4.289 3.960 -0.000 0.000 0.686 157 G HA3 0.329 4.289 3.960 -0.000 0.000 0.686 157 G C 0.050 174.972 174.900 0.037 0.000 1.337 157 G CA -0.102 45.020 45.100 0.036 0.000 0.829 157 G HN 1.620 nan 8.290 nan 0.000 0.599 158 G N -0.109 108.716 108.800 0.041 0.000 2.578 158 G HA2 0.265 4.225 3.960 -0.000 0.000 0.275 158 G HA3 0.265 4.225 3.960 -0.000 0.000 0.275 158 G C 0.806 175.726 174.900 0.033 0.000 1.271 158 G CA 1.224 46.345 45.100 0.035 0.000 0.941 158 G HN 2.829 nan 8.290 nan 0.000 0.564 159 T N -2.202 112.368 114.554 0.027 0.000 2.782 159 T HA 0.517 4.867 4.350 -0.000 0.000 0.298 159 T C 1.562 176.277 174.700 0.025 0.000 0.944 159 T CA 0.831 62.947 62.100 0.026 0.000 1.001 159 T CB 0.787 69.667 68.868 0.021 0.000 0.932 159 T HN 1.619 nan 8.240 nan 0.000 0.524 160 T N 0.337 114.909 114.554 0.031 0.000 3.043 160 T HA 0.022 4.372 4.350 -0.000 0.000 0.263 160 T C 1.532 176.253 174.700 0.034 0.000 1.094 160 T CA 0.309 62.429 62.100 0.034 0.000 1.127 160 T CB -0.197 68.696 68.868 0.041 0.000 0.905 160 T HN 0.517 nan 8.240 nan 0.000 0.490 161 E N 2.584 122.803 120.200 0.031 0.000 2.033 161 E HA -0.048 4.302 4.350 -0.000 0.000 0.199 161 E C -0.593 176.021 176.600 0.024 0.000 1.011 161 E CA 1.697 58.116 56.400 0.030 0.000 0.815 161 E CB -1.135 28.581 29.700 0.026 0.000 0.755 161 E HN 0.425 nan 8.360 nan 0.000 0.451 162 P HA -0.123 nan 4.420 nan 0.000 0.216 162 P C 1.152 178.450 177.300 -0.005 0.000 1.150 162 P CA 1.268 64.371 63.100 0.006 0.000 0.837 162 P CB -0.032 31.671 31.700 0.004 0.000 0.786 163 I N -0.596 119.972 120.570 -0.005 0.000 2.202 163 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 163 I C 2.385 178.474 176.117 -0.047 0.000 1.091 163 I CA 1.532 62.817 61.300 -0.026 0.000 1.368 163 I CB -1.026 36.966 38.000 -0.013 0.000 1.058 163 I HN -0.096 nan 8.210 nan 0.000 0.410 164 A N 1.183 124.009 122.820 0.011 0.000 1.902 164 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 164 A C 2.090 179.702 177.584 0.046 0.000 1.181 164 A CA 1.903 53.985 52.037 0.075 0.000 0.623 164 A CB -0.667 18.424 19.000 0.151 0.000 0.818 164 A HN 0.411 nan 8.150 nan 0.000 0.443 165 N N 0.563 119.280 118.700 0.029 0.000 2.084 165 N HA -0.116 4.624 4.740 -0.000 0.000 0.190 165 N C 1.947 177.448 175.510 -0.014 0.000 1.030 165 N CA 1.687 54.752 53.050 0.024 0.000 0.849 165 N CB -0.723 37.775 38.487 0.019 0.000 1.012 165 N HN 0.449 nan 8.380 nan 0.000 0.423 166 A N 1.285 124.080 122.820 -0.043 0.000 1.908 166 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 166 A C 2.122 179.637 177.584 -0.115 0.000 1.181 166 A CA 1.111 53.110 52.037 -0.064 0.000 0.627 166 A CB -0.591 18.371 19.000 -0.064 0.000 0.818 166 A HN 0.126 nan 8.150 nan 0.000 0.445 167 L N -0.310 120.774 121.223 -0.232 0.000 2.005 167 L HA -0.103 4.236 4.340 -0.000 0.000 0.207 167 L C 2.313 179.028 176.870 -0.259 0.000 1.072 167 L CA 2.253 56.816 54.840 -0.461 0.000 0.744 167 L CB -1.244 40.079 42.059 -1.227 0.000 0.895 167 L HN 0.465 nan 8.230 nan 0.000 0.433 168 K N -0.548 119.810 120.400 -0.069 0.000 2.286 168 K HA -0.260 4.060 4.320 -0.000 0.000 0.203 168 K C 1.962 178.621 176.600 0.098 0.000 1.045 168 K CA 1.655 58.044 56.287 0.170 0.000 0.935 168 K CB 0.197 32.808 32.500 0.185 0.000 0.737 168 K HN 0.309 nan 8.250 nan 0.000 0.460 169 E N -0.505 119.713 120.200 0.031 0.000 2.075 169 E HA -0.059 4.290 4.350 -0.000 0.000 0.190 169 E C 1.529 178.136 176.600 0.011 0.000 0.969 169 E CA 1.371 57.782 56.400 0.020 0.000 0.815 169 E CB 0.123 29.823 29.700 -0.001 0.000 0.776 169 E HN 0.232 nan 8.360 nan 0.000 0.457 170 S N -1.005 114.690 115.700 -0.008 0.000 2.535 170 S HA 0.055 4.525 4.470 -0.000 0.000 0.214 170 S C 0.348 174.936 174.600 -0.019 0.000 0.980 170 S CA -0.602 57.583 58.200 -0.025 0.000 0.907 170 S CB -0.418 62.755 63.200 -0.045 0.000 0.790 170 S HN 0.337 nan 8.310 nan 0.000 0.510 171 Y N 3.158 123.397 120.300 -0.102 0.000 2.544 171 Y HA 0.464 5.014 4.550 -0.000 0.000 0.330 171 Y C 0.050 175.911 175.900 -0.066 0.000 1.136 171 Y CA -0.593 57.454 58.100 -0.088 0.000 1.417 171 Y CB 0.069 38.496 38.460 -0.055 0.000 1.229 171 Y HN 0.333 nan 8.280 nan 0.000 0.532 172 A N 6.298 128.638 122.820 -0.799 0.000 2.331 172 A HA 0.356 4.676 4.320 -0.000 0.000 0.320 172 A C -0.561 176.442 177.584 -0.968 0.000 1.138 172 A CA -0.914 50.730 52.037 -0.655 0.000 0.790 172 A CB 0.609 19.411 19.000 -0.330 0.000 1.206 172 A HN 0.841 nan 8.150 nan 0.000 0.470 173 E N 2.021 121.858 120.200 -0.606 0.000 2.413 173 E HA 0.065 4.414 4.350 -0.000 0.000 0.263 173 E C -0.121 176.384 176.600 -0.158 0.000 1.015 173 E CA 0.190 56.423 56.400 -0.279 0.000 0.916 173 E CB 0.124 29.791 29.700 -0.055 0.000 0.947 173 E HN 0.650 nan 8.360 nan 0.000 0.440 174 N N 0.629 119.305 118.700 -0.040 0.000 2.747 174 N HA -0.210 4.530 4.740 -0.000 0.000 0.249 174 N C -0.889 174.621 175.510 0.001 0.000 1.107 174 N CA 0.843 53.897 53.050 0.008 0.000 0.707 174 N CB -1.606 36.880 38.487 -0.001 0.000 1.054 174 N HN 0.511 nan 8.380 nan 0.000 0.555 175 A N 0.352 123.149 122.820 -0.038 0.000 2.406 175 A HA 0.466 4.786 4.320 -0.000 0.000 0.243 175 A C 1.102 178.709 177.584 0.039 0.000 1.082 175 A CA 0.402 52.411 52.037 -0.047 0.000 0.786 175 A CB 0.318 19.243 19.000 -0.125 0.000 1.029 175 A HN 0.542 nan 8.150 nan 0.000 0.495 176 S N 0.643 116.332 115.700 -0.018 0.000 2.608 176 S HA 0.205 4.675 4.470 -0.000 0.000 0.261 176 S C 1.107 175.587 174.600 -0.200 0.000 1.314 176 S CA 0.035 58.221 58.200 -0.024 0.000 0.992 176 S CB 0.385 63.562 63.200 -0.037 0.000 0.935 176 S HN 1.139 nan 8.310 nan 0.000 0.564 177 L N 1.744 122.793 121.223 -0.290 0.000 2.013 177 L HA -0.073 4.267 4.340 -0.000 0.000 0.212 177 L C 2.524 179.205 176.870 -0.316 0.000 1.073 177 L CA 2.495 57.014 54.840 -0.536 0.000 0.753 177 L CB -1.907 39.959 42.059 -0.321 0.000 0.890 177 L HN 0.979 nan 8.230 nan 0.000 0.432 178 T N -0.597 113.849 114.554 -0.179 0.000 2.746 178 T HA -0.160 4.189 4.350 -0.000 0.000 0.267 178 T C 1.540 176.167 174.700 -0.122 0.000 1.039 178 T CA 1.522 63.547 62.100 -0.125 0.000 1.142 178 T CB -0.381 68.439 68.868 -0.081 0.000 0.866 178 T HN 0.397 nan 8.240 nan 0.000 0.444 179 D N 1.242 121.568 120.400 -0.122 0.000 2.117 179 D HA 0.023 4.663 4.640 -0.000 0.000 0.198 179 D C 2.429 178.655 176.300 -0.123 0.000 0.982 179 D CA 1.188 55.124 54.000 -0.107 0.000 0.828 179 D CB -0.455 40.286 40.800 -0.097 0.000 0.967 179 D HN 0.392 nan 8.370 nan 0.000 0.464 180 A N 1.053 123.772 122.820 -0.168 0.000 1.883 180 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 180 A C 2.167 179.675 177.584 -0.127 0.000 1.186 180 A CA 1.082 53.027 52.037 -0.154 0.000 0.624 180 A CB -0.788 18.060 19.000 -0.254 0.000 0.822 180 A HN 0.230 nan 8.150 nan 0.000 0.444 181 L N -0.222 120.907 121.223 -0.157 0.000 2.012 181 L HA -0.148 4.191 4.340 -0.000 0.000 0.210 181 L C 2.433 179.259 176.870 -0.074 0.000 1.073 181 L CA 2.430 57.205 54.840 -0.107 0.000 0.748 181 L CB -0.735 41.259 42.059 -0.109 0.000 0.891 181 L HN 0.457 nan 8.230 nan 0.000 0.431 182 R N -0.616 119.839 120.500 -0.076 0.000 2.073 182 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 182 R C 2.389 178.655 176.300 -0.057 0.000 1.134 182 R CA 1.955 58.019 56.100 -0.059 0.000 0.952 182 R CB -0.354 29.910 30.300 -0.058 0.000 0.850 182 R HN 0.431 nan 8.270 nan 0.000 0.433 183 I N 0.503 121.035 120.570 -0.064 0.000 2.151 183 I HA -0.345 3.825 4.170 -0.000 0.000 0.243 183 I C 2.514 178.594 176.117 -0.063 0.000 1.080 183 I CA 1.573 62.836 61.300 -0.062 0.000 1.339 183 I CB -0.412 37.553 38.000 -0.059 0.000 1.039 183 I HN 0.331 nan 8.210 nan 0.000 0.409 184 A N 0.218 123.005 122.820 -0.056 0.000 1.855 184 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 184 A C 2.406 179.965 177.584 -0.042 0.000 1.191 184 A CA 1.749 53.756 52.037 -0.051 0.000 0.613 184 A CB -1.018 17.962 19.000 -0.033 0.000 0.829 184 A HN 0.234 nan 8.150 nan 0.000 0.442 185 V N -0.027 119.866 119.914 -0.035 0.000 2.332 185 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 185 V C 3.036 179.114 176.094 -0.028 0.000 1.055 185 V CA 2.018 64.303 62.300 -0.025 0.000 1.038 185 V CB -1.245 30.564 31.823 -0.024 0.000 0.651 185 V HN 0.633 nan 8.190 nan 0.000 0.450 186 A N 0.023 122.821 122.820 -0.036 0.000 1.855 186 A HA -0.096 4.223 4.320 -0.000 0.000 0.215 186 A C 2.461 180.022 177.584 -0.039 0.000 1.191 186 A CA 2.008 54.023 52.037 -0.035 0.000 0.613 186 A CB -0.934 18.043 19.000 -0.039 0.000 0.829 186 A HN 0.575 nan 8.150 nan 0.000 0.442 187 A N -0.842 121.945 122.820 -0.055 0.000 1.948 187 A HA -0.104 4.216 4.320 -0.000 0.000 0.220 187 A C 2.057 179.614 177.584 -0.045 0.000 1.177 187 A CA 1.852 53.849 52.037 -0.067 0.000 0.636 187 A CB -0.548 18.384 19.000 -0.114 0.000 0.815 187 A HN 0.445 nan 8.150 nan 0.000 0.449 188 L N -0.217 120.985 121.223 -0.034 0.000 2.093 188 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 188 L C 2.556 179.419 176.870 -0.011 0.000 1.085 188 L CA 1.604 56.434 54.840 -0.017 0.000 0.755 188 L CB -0.729 41.325 42.059 -0.009 0.000 0.904 188 L HN 0.368 nan 8.230 nan 0.000 0.435 189 R N -0.369 120.122 120.500 -0.014 0.000 2.083 189 R HA -0.080 4.260 4.340 -0.000 0.000 0.237 189 R C 1.324 177.619 176.300 -0.008 0.000 1.137 189 R CA 0.849 56.943 56.100 -0.010 0.000 0.951 189 R CB -0.811 29.481 30.300 -0.013 0.000 0.851 189 R HN 0.406 nan 8.270 nan 0.000 0.434 204 G N 0.783 109.583 108.800 0.001 0.000 2.705 204 G HA2 0.557 4.516 3.960 -0.000 0.000 0.299 204 G HA3 0.557 4.516 3.960 -0.000 0.000 0.299 204 G C 0.856 175.758 174.900 0.004 0.000 1.315 204 G CA -0.392 44.709 45.100 0.001 0.000 1.045 204 G HN 0.228 nan 8.290 nan 0.000 0.517 205 V N 0.793 120.709 119.914 0.004 0.000 2.453 205 V HA -0.216 3.904 4.120 -0.000 0.000 0.252 205 V C 3.139 179.239 176.094 0.011 0.000 1.068 205 V CA 2.577 64.882 62.300 0.007 0.000 1.070 205 V CB -0.803 31.024 31.823 0.005 0.000 0.664 205 V HN 0.787 nan 8.190 nan 0.000 0.461 206 A N 0.054 122.880 122.820 0.009 0.000 2.119 206 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 206 A C 2.144 179.735 177.584 0.012 0.000 1.153 206 A CA 1.501 53.544 52.037 0.010 0.000 0.692 206 A CB -0.248 18.756 19.000 0.006 0.000 0.799 206 A HN 0.698 nan 8.150 nan 0.000 0.458 207 S N -1.668 114.040 115.700 0.013 0.000 2.730 207 S HA 0.564 5.034 4.470 -0.000 0.000 0.244 207 S C -0.070 174.543 174.600 0.022 0.000 1.022 207 S CA -0.480 57.730 58.200 0.016 0.000 1.014 207 S CB -0.219 62.988 63.200 0.012 0.000 0.963 207 S HN 0.226 nan 8.310 nan 0.000 0.540 208 L N 1.614 122.852 121.223 0.024 0.000 2.362 208 L HA 0.598 4.938 4.340 -0.000 0.000 0.271 208 L C -0.464 176.431 176.870 0.041 0.000 1.002 208 L CA -0.475 54.383 54.840 0.031 0.000 0.818 208 L CB 2.292 44.365 42.059 0.023 0.000 1.298 208 L HN 0.252 nan 8.230 nan 0.000 0.420 209 E N 2.452 122.686 120.200 0.056 0.000 2.145 209 E HA 0.574 4.924 4.350 -0.000 0.000 0.270 209 E C -1.758 174.892 176.600 0.083 0.000 0.906 209 E CA -0.543 55.900 56.400 0.073 0.000 0.761 209 E CB 1.953 31.707 29.700 0.090 0.000 1.116 209 E HN 0.307 nan 8.360 nan 0.000 0.408 210 V N 2.734 122.692 119.914 0.073 0.000 2.735 210 V HA 0.881 5.001 4.120 -0.000 0.000 0.310 210 V C -0.543 175.584 176.094 0.056 0.000 1.061 210 V CA -0.451 61.893 62.300 0.073 0.000 0.913 210 V CB 1.535 33.379 31.823 0.036 0.000 1.005 210 V HN 0.852 nan 8.190 nan 0.000 0.428 211 A N 3.338 126.208 122.820 0.084 0.000 2.610 211 A HA 0.968 5.288 4.320 -0.000 0.000 0.291 211 A C -1.152 176.468 177.584 0.059 0.000 1.086 211 A CA -0.318 51.686 52.037 -0.055 0.000 0.677 211 A CB 2.138 21.002 19.000 -0.226 0.000 1.278 211 A HN 1.737 nan 8.150 nan 0.000 0.414 212 V N -1.512 118.355 119.914 -0.078 0.000 2.962 212 V HA 0.791 4.911 4.120 -0.000 0.000 0.313 212 V C -0.825 175.311 176.094 0.072 0.000 1.099 212 V CA -0.899 61.448 62.300 0.078 0.000 0.971 212 V CB 1.705 33.604 31.823 0.127 0.000 1.028 212 V HN 0.805 nan 8.190 nan 0.000 0.430 213 L N 2.757 124.083 121.223 0.172 0.000 2.270 213 L HA 0.461 4.801 4.340 -0.000 0.000 0.286 213 L C -0.383 176.528 176.870 0.068 0.000 1.059 213 L CA -0.065 54.879 54.840 0.174 0.000 0.839 213 L CB 0.724 42.912 42.059 0.215 0.000 1.221 213 L HN 0.767 nan 8.230 nan 0.000 0.431 214 D N 2.861 123.302 120.400 0.070 0.000 2.380 214 D HA 0.240 4.880 4.640 -0.000 0.000 0.230 214 D C 0.904 177.233 176.300 0.048 0.000 1.154 214 D CA -0.235 53.795 54.000 0.050 0.000 0.859 214 D CB 1.904 42.745 40.800 0.069 0.000 1.045 214 D HN 0.536 nan 8.370 nan 0.000 0.495 215 A N 4.358 127.178 122.820 0.001 0.000 2.178 215 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 215 A C 1.874 179.515 177.584 0.094 0.000 1.157 215 A CA 0.639 52.689 52.037 0.021 0.000 0.689 215 A CB -0.279 18.696 19.000 -0.042 0.000 0.787 215 A HN 0.546 nan 8.150 nan 0.000 0.465 216 N N 0.055 118.819 118.700 0.108 0.000 2.463 216 N HA -0.029 4.711 4.740 -0.000 0.000 0.181 216 N C 0.222 175.906 175.510 0.290 0.000 1.078 216 N CA 0.167 53.333 53.050 0.193 0.000 0.902 216 N CB -0.118 38.445 38.487 0.128 0.000 0.970 216 N HN 0.256 nan 8.380 nan 0.000 0.451 217 R N 0.846 121.455 120.500 0.180 0.000 2.594 217 R HA 0.122 4.462 4.340 -0.000 0.000 0.272 217 R C -1.461 174.871 176.300 0.053 0.000 1.074 217 R CA -1.440 54.714 56.100 0.090 0.000 1.105 217 R CB -0.254 30.085 30.300 0.066 0.000 1.008 217 R HN 0.090 nan 8.270 nan 0.000 0.472 218 P HA -0.066 nan 4.420 nan 0.000 0.214 218 P C 0.927 178.187 177.300 -0.066 0.000 1.162 218 P CA 1.374 64.249 63.100 -0.376 0.000 0.879 218 P CB 0.368 31.846 31.700 -0.370 0.000 0.786 219 R N -1.824 118.663 120.500 -0.020 0.000 2.502 219 R HA 0.238 4.578 4.340 -0.000 0.000 0.174 219 R C 0.313 176.637 176.300 0.040 0.000 1.201 219 R CA -0.127 55.992 56.100 0.033 0.000 1.151 219 R CB 0.444 30.748 30.300 0.008 0.000 1.202 219 R HN -0.139 nan 8.270 nan 0.000 0.509 220 R N 1.081 121.597 120.500 0.026 0.000 2.248 220 R HA 0.235 4.575 4.340 -0.000 0.000 0.337 220 R C 0.305 176.663 176.300 0.097 0.000 1.085 220 R CA 0.178 56.310 56.100 0.053 0.000 0.934 220 R CB 1.442 31.769 30.300 0.045 0.000 1.034 220 R HN 0.377 nan 8.270 nan 0.000 0.465 221 A N 4.312 127.207 122.820 0.125 0.000 2.067 221 A HA -0.053 4.266 4.320 -0.000 0.000 0.217 221 A C 0.522 178.215 177.584 0.182 0.000 1.156 221 A CA 0.210 52.328 52.037 0.134 0.000 0.683 221 A CB 0.016 19.088 19.000 0.119 0.000 0.808 221 A HN 0.633 nan 8.150 nan 0.000 0.455 222 F N 2.157 122.162 119.950 0.092 0.000 2.504 222 F HA 0.426 4.953 4.527 -0.000 0.000 0.369 222 F C 0.693 176.551 175.800 0.098 0.000 1.082 222 F CA -0.291 57.780 58.000 0.119 0.000 1.216 222 F CB 0.498 39.565 39.000 0.112 0.000 1.108 222 F HN 0.325 nan 8.300 nan 0.000 0.554 223 R N 5.649 125.868 120.500 -0.468 0.000 2.548 223 R HA 0.520 4.859 4.340 -0.000 0.000 0.280 223 R C -1.407 174.629 176.300 -0.441 0.000 1.061 223 R CA -1.086 54.830 56.100 -0.306 0.000 0.915 223 R CB 1.335 31.585 30.300 -0.083 0.000 1.210 223 R HN 0.602 nan 8.270 nan 0.000 0.442 224 R N 2.402 122.748 120.500 -0.257 0.000 2.490 224 R HA 0.396 4.736 4.340 -0.000 0.000 0.278 224 R C -0.194 176.066 176.300 -0.066 0.000 1.069 224 R CA -0.358 55.656 56.100 -0.144 0.000 1.080 224 R CB 0.865 31.169 30.300 0.007 0.000 1.030 224 R HN 0.519 nan 8.270 nan 0.000 0.491 225 I N 2.284 122.830 120.570 -0.040 0.000 2.390 225 I HA 0.217 4.387 4.170 -0.000 0.000 0.283 225 I C 0.095 176.213 176.117 0.001 0.000 1.016 225 I CA -0.406 60.883 61.300 -0.018 0.000 1.151 225 I CB 1.617 39.604 38.000 -0.022 0.000 1.293 225 I HN 0.709 nan 8.210 nan 0.000 0.458 226 T N 1.363 115.921 114.554 0.006 0.000 2.887 226 T HA 0.810 5.160 4.350 -0.000 0.000 0.292 226 T C 0.590 175.296 174.700 0.010 0.000 1.087 226 T CA -0.057 62.052 62.100 0.014 0.000 1.009 226 T CB 1.865 70.748 68.868 0.024 0.000 1.203 226 T HN 0.885 nan 8.240 nan 0.000 0.518 227 G N 1.896 110.703 108.800 0.011 0.000 2.634 227 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.309 227 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.309 227 G C 1.334 176.236 174.900 0.004 0.000 1.265 227 G CA 2.254 47.359 45.100 0.009 0.000 0.998 227 G HN 2.031 nan 8.290 nan 0.000 0.551 228 S N 0.478 116.180 115.700 0.004 0.000 2.353 228 S HA 0.038 4.508 4.470 -0.000 0.000 0.222 228 S C 2.781 177.380 174.600 -0.001 0.000 1.035 228 S CA 3.033 61.234 58.200 0.001 0.000 1.025 228 S CB -1.079 62.123 63.200 0.002 0.000 0.902 228 S HN 2.145 nan 8.310 nan 0.000 0.440 229 A N 1.772 124.591 122.820 -0.001 0.000 1.948 229 A HA -0.027 4.292 4.320 -0.000 0.000 0.220 229 A C 2.252 179.831 177.584 -0.008 0.000 1.177 229 A CA 1.766 53.800 52.037 -0.004 0.000 0.636 229 A CB -0.909 18.090 19.000 -0.002 0.000 0.815 229 A HN 0.541 nan 8.150 nan 0.000 0.449 230 L N -0.698 120.521 121.223 -0.006 0.000 2.005 230 L HA -0.152 4.187 4.340 -0.000 0.000 0.207 230 L C 2.421 179.284 176.870 -0.011 0.000 1.072 230 L CA 2.690 57.524 54.840 -0.009 0.000 0.744 230 L CB -0.990 41.068 42.059 -0.003 0.000 0.895 230 L HN 0.458 nan 8.230 nan 0.000 0.433 231 Q N -0.229 119.567 119.800 -0.007 0.000 2.103 231 Q HA -0.320 4.020 4.340 -0.000 0.000 0.213 231 Q C 2.169 178.162 176.000 -0.012 0.000 1.008 231 Q CA 2.980 58.778 55.803 -0.008 0.000 0.879 231 Q CB -0.709 28.026 28.738 -0.005 0.000 0.946 231 Q HN 0.685 nan 8.270 nan 0.000 0.413 232 A N -0.384 122.428 122.820 -0.012 0.000 1.869 232 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 232 A C 1.940 179.511 177.584 -0.021 0.000 1.203 232 A CA 1.939 53.967 52.037 -0.015 0.000 0.638 232 A CB -0.992 18.000 19.000 -0.012 0.000 0.831 232 A HN 0.423 nan 8.150 nan 0.000 0.450 233 L N -0.798 120.410 121.223 -0.026 0.000 2.187 233 L HA -0.075 4.265 4.340 -0.000 0.000 0.213 233 L C 1.064 177.911 176.870 -0.038 0.000 1.100 233 L CA 0.755 55.572 54.840 -0.038 0.000 0.765 233 L CB -1.086 40.944 42.059 -0.048 0.000 0.904 233 L HN 0.248 nan 8.230 nan 0.000 0.437 234 L N 0.000 121.206 121.223 -0.029 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 234 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502