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 3mfe_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 RAGSXXXXXX XXXXXXVASL 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 0.000 176.317 176.300 0.028 0.000 1.140 9 M CA 0.000 55.311 55.300 0.019 0.000 0.988 9 M CB 0.000 32.613 32.600 0.022 0.000 1.302 10 E N 1.038 121.256 120.200 0.029 0.000 2.017 10 E HA -0.255 4.095 4.350 0.001 0.000 0.193 10 E C 1.594 178.217 176.600 0.038 0.000 0.997 10 E CA 1.911 58.333 56.400 0.038 0.000 0.804 10 E CB -0.065 29.655 29.700 0.032 0.000 0.757 10 E HN 0.474 nan 8.360 nan 0.000 0.448 11 Q N 0.056 119.872 119.800 0.027 0.000 2.170 11 Q HA -0.171 4.170 4.340 0.001 0.000 0.203 11 Q C 1.972 177.983 176.000 0.019 0.000 0.976 11 Q CA 1.297 57.114 55.803 0.023 0.000 0.858 11 Q CB -0.061 28.686 28.738 0.015 0.000 0.907 11 Q HN 0.233 nan 8.270 nan 0.000 0.433 12 A N 0.437 123.265 122.820 0.013 0.000 1.858 12 A HA -0.216 4.104 4.320 0.001 0.000 0.216 12 A C 1.946 179.529 177.584 -0.002 0.000 1.190 12 A CA 1.674 53.709 52.037 -0.003 0.000 0.617 12 A CB -0.536 18.459 19.000 -0.008 0.000 0.827 12 A HN 0.437 nan 8.150 nan 0.000 0.443 13 M N -0.985 118.634 119.600 0.032 0.000 2.296 13 M HA -0.010 4.471 4.480 0.001 0.000 0.265 13 M C 2.038 178.420 176.300 0.137 0.000 1.064 13 M CA 1.415 56.768 55.300 0.089 0.000 1.109 13 M CB -0.509 32.174 32.600 0.137 0.000 1.396 13 M HN 0.498 nan 8.290 nan 0.000 0.430 14 R N -0.694 119.861 120.500 0.092 0.000 2.119 14 R HA -0.069 4.272 4.340 0.001 0.000 0.222 14 R C 2.083 178.422 176.300 0.065 0.000 1.088 14 R CA 1.167 57.323 56.100 0.093 0.000 0.984 14 R CB -0.069 30.270 30.300 0.065 0.000 0.884 14 R HN 0.419 nan 8.270 nan 0.000 0.447 15 E N 0.174 120.392 120.200 0.030 0.000 2.072 15 E HA -0.185 4.166 4.350 0.001 0.000 0.191 15 E C 1.944 178.533 176.600 -0.019 0.000 0.985 15 E CA 1.090 57.491 56.400 0.002 0.000 0.801 15 E CB 0.179 29.872 29.700 -0.012 0.000 0.750 15 E HN 0.310 nan 8.360 nan 0.000 0.452 16 R N -0.189 120.285 120.500 -0.042 0.000 2.092 16 R HA -0.047 4.294 4.340 0.001 0.000 0.231 16 R C 2.578 178.866 176.300 -0.020 0.000 1.119 16 R CA 1.134 57.167 56.100 -0.112 0.000 0.970 16 R CB -0.293 29.807 30.300 -0.334 0.000 0.864 16 R HN 0.001 nan 8.270 nan 0.000 0.440 17 S N 0.555 116.340 115.700 0.142 0.000 2.402 17 S HA -0.143 4.328 4.470 0.001 0.000 0.229 17 S C 1.801 176.361 174.600 -0.068 0.000 1.021 17 S CA 1.204 59.522 58.200 0.196 0.000 0.974 17 S CB 0.020 63.440 63.200 0.367 0.000 0.800 17 S HN 0.178 nan 8.310 nan 0.000 0.484 18 E N 0.925 121.115 120.200 -0.017 0.000 2.072 18 E HA -0.007 4.344 4.350 0.001 0.000 0.190 18 E C 1.872 178.426 176.600 -0.076 0.000 0.982 18 E CA 0.693 57.071 56.400 -0.037 0.000 0.803 18 E CB -0.506 29.191 29.700 -0.004 0.000 0.755 18 E HN 0.439 nan 8.360 nan 0.000 0.453 19 L N 0.183 121.359 121.223 -0.078 0.000 2.046 19 L HA -0.065 4.276 4.340 0.001 0.000 0.208 19 L C 2.081 178.886 176.870 -0.108 0.000 1.077 19 L CA 2.220 57.016 54.840 -0.073 0.000 0.747 19 L CB -0.949 41.076 42.059 -0.057 0.000 0.896 19 L HN 0.141 nan 8.230 nan 0.000 0.432 20 A N -0.608 122.091 122.820 -0.202 0.000 1.858 20 A HA -0.220 4.101 4.320 0.001 0.000 0.216 20 A C 2.526 179.929 177.584 -0.301 0.000 1.190 20 A CA 1.713 53.567 52.037 -0.304 0.000 0.617 20 A CB -0.678 17.943 19.000 -0.632 0.000 0.827 20 A HN 0.441 nan 8.150 nan 0.000 0.443 21 R N -0.224 120.049 120.500 -0.377 0.000 2.091 21 R HA -0.153 4.188 4.340 0.001 0.000 0.238 21 R C 2.166 178.438 176.300 -0.047 0.000 1.136 21 R CA 1.940 57.953 56.100 -0.146 0.000 0.959 21 R CB -0.253 30.005 30.300 -0.071 0.000 0.856 21 R HN 0.549 nan 8.270 nan 0.000 0.437 22 K N -1.248 119.121 120.400 -0.051 0.000 2.097 22 K HA -0.058 4.262 4.320 0.001 0.000 0.205 22 K C 2.029 178.625 176.600 -0.006 0.000 1.050 22 K CA 1.200 57.476 56.287 -0.018 0.000 0.938 22 K CB -0.184 32.305 32.500 -0.019 0.000 0.718 22 K HN 0.276 nan 8.250 nan 0.000 0.442 23 G N 1.226 110.018 108.800 -0.014 0.000 2.408 23 G HA2 -0.198 3.763 3.960 0.001 0.000 0.217 23 G HA3 -0.198 3.763 3.960 0.001 0.000 0.217 23 G C 1.471 176.392 174.900 0.035 0.000 1.150 23 G CA 0.501 45.606 45.100 0.009 0.000 0.776 23 G HN 0.127 nan 8.290 nan 0.000 0.542 24 I N 1.212 121.803 120.570 0.035 0.000 2.353 24 I HA -0.068 4.102 4.170 0.001 0.000 0.248 24 I C 3.185 179.332 176.117 0.051 0.000 1.119 24 I CA 0.796 62.133 61.300 0.061 0.000 1.417 24 I CB -0.073 37.976 38.000 0.081 0.000 1.078 24 I HN 0.220 nan 8.210 nan 0.000 0.421 25 A N 0.445 123.288 122.820 0.038 0.000 2.015 25 A HA -0.189 4.132 4.320 0.001 0.000 0.219 25 A C 2.398 180.001 177.584 0.033 0.000 1.163 25 A CA 1.317 53.375 52.037 0.035 0.000 0.646 25 A CB -0.524 18.492 19.000 0.027 0.000 0.806 25 A HN 0.312 nan 8.150 nan 0.000 0.448 26 R N -0.763 119.757 120.500 0.033 0.000 2.200 26 R HA 0.214 4.554 4.340 0.001 0.000 0.208 26 R C 1.008 177.335 176.300 0.044 0.000 1.033 26 R CA 0.538 56.658 56.100 0.033 0.000 1.000 26 R CB -0.175 30.141 30.300 0.027 0.000 0.906 26 R HN 0.513 nan 8.270 nan 0.000 0.462 27 A N 1.151 124.006 122.820 0.058 0.000 2.272 27 A HA 0.258 4.579 4.320 0.001 0.000 0.275 27 A C -0.385 177.236 177.584 0.063 0.000 1.096 27 A CA -0.398 51.684 52.037 0.076 0.000 0.822 27 A CB 0.423 19.487 19.000 0.107 0.000 1.088 27 A HN 0.019 nan 8.150 nan 0.000 0.495 28 K N 0.793 121.235 120.400 0.071 0.000 2.202 28 K HA 0.317 4.638 4.320 0.001 0.000 0.264 28 K C 0.067 176.693 176.600 0.043 0.000 1.010 28 K CA 0.046 56.366 56.287 0.055 0.000 0.940 28 K CB 0.853 33.389 32.500 0.061 0.000 0.983 28 K HN 0.605 nan 8.250 nan 0.000 0.475 29 S N 0.570 116.291 115.700 0.035 0.000 2.584 29 S HA 0.384 4.854 4.470 0.001 0.000 0.273 29 S C -0.082 174.534 174.600 0.028 0.000 1.311 29 S CA -0.833 57.385 58.200 0.029 0.000 1.034 29 S CB 0.992 64.209 63.200 0.029 0.000 0.939 29 S HN 0.282 nan 8.310 nan 0.000 0.513 30 V N 2.333 122.260 119.914 0.022 0.000 2.789 30 V HA 0.622 4.743 4.120 0.001 0.000 0.311 30 V C -0.652 175.477 176.094 0.060 0.000 1.073 30 V CA -0.708 61.612 62.300 0.033 0.000 0.921 30 V CB 1.990 33.807 31.823 -0.011 0.000 1.009 30 V HN 0.627 nan 8.190 nan 0.000 0.426 31 V N 2.249 122.219 119.914 0.094 0.000 2.709 31 V HA 0.888 5.009 4.120 0.001 0.000 0.308 31 V C -0.099 176.087 176.094 0.153 0.000 1.062 31 V CA -0.424 61.941 62.300 0.108 0.000 0.901 31 V CB 1.994 33.861 31.823 0.073 0.000 1.003 31 V HN 1.106 nan 8.190 nan 0.000 0.425 32 A N 6.250 129.154 122.820 0.141 0.000 2.343 32 A HA 0.967 5.288 4.320 0.001 0.000 0.308 32 A C -0.953 176.662 177.584 0.052 0.000 1.092 32 A CA -0.505 51.569 52.037 0.061 0.000 0.751 32 A CB 1.167 20.223 19.000 0.092 0.000 1.203 32 A HN 1.082 nan 8.150 nan 0.000 0.452 33 L N 0.185 121.424 121.223 0.026 0.000 2.409 33 L HA 0.982 5.323 4.340 0.001 0.000 0.262 33 L C 0.012 176.981 176.870 0.164 0.000 0.992 33 L CA -1.094 53.840 54.840 0.156 0.000 0.817 33 L CB 1.896 44.124 42.059 0.282 0.000 1.350 33 L HN 0.706 nan 8.230 nan 0.000 0.411 34 A N 1.871 124.833 122.820 0.237 0.000 2.407 34 A HA 0.649 4.970 4.320 0.001 0.000 0.248 34 A C -0.806 176.967 177.584 0.316 0.000 1.082 34 A CA 0.062 52.224 52.037 0.208 0.000 0.785 34 A CB 0.184 19.293 19.000 0.182 0.000 1.020 34 A HN 0.966 nan 8.150 nan 0.000 0.489 35 Y N -2.161 118.176 120.300 0.061 0.000 2.728 35 Y HA 0.623 5.173 4.550 0.001 0.000 0.330 35 Y C 0.876 176.781 175.900 0.008 0.000 1.234 35 Y CA -0.344 57.767 58.100 0.019 0.000 1.070 35 Y CB 0.783 39.239 38.460 -0.008 0.000 1.300 35 Y HN 0.710 nan 8.280 nan 0.000 0.467 36 A N 1.042 123.883 122.820 0.035 0.000 1.902 36 A HA 0.031 4.352 4.320 0.001 0.000 0.217 36 A C 1.978 179.363 177.584 -0.331 0.000 1.181 36 A CA 2.203 54.188 52.037 -0.085 0.000 0.623 36 A CB -1.701 17.330 19.000 0.051 0.000 0.818 36 A HN 1.256 nan 8.150 nan 0.000 0.443 37 G N -1.795 106.584 108.800 -0.700 0.000 2.402 37 G HA2 0.305 4.265 3.960 0.001 0.000 0.216 37 G HA3 0.305 4.265 3.960 0.001 0.000 0.216 37 G C 0.933 175.380 174.900 -0.756 0.000 1.162 37 G CA 1.315 46.011 45.100 -0.673 0.000 0.777 37 G HN 1.360 nan 8.290 nan 0.000 0.539 38 G N -1.737 106.315 108.800 -1.246 0.000 2.492 38 G HA2 0.321 4.282 3.960 0.001 0.000 0.065 38 G HA3 0.321 4.282 3.960 0.001 0.000 0.065 38 G C -1.494 173.165 174.900 -0.401 0.000 0.956 38 G CA 0.206 44.987 45.100 -0.531 0.000 1.223 38 G HN 0.572 nan 8.290 nan 0.000 0.511 39 V N 1.088 120.927 119.914 -0.125 0.000 2.680 39 V HA 0.750 4.871 4.120 0.001 0.000 0.309 39 V C -0.905 175.202 176.094 0.022 0.000 1.052 39 V CA -0.613 61.643 62.300 -0.075 0.000 0.908 39 V CB 1.663 33.323 31.823 -0.271 0.000 1.001 39 V HN 0.796 nan 8.190 nan 0.000 0.431 40 L N 4.698 125.915 121.223 -0.010 0.000 2.333 40 L HA 0.713 5.054 4.340 0.001 0.000 0.280 40 L C -1.367 175.398 176.870 -0.176 0.000 1.004 40 L CA 0.106 54.919 54.840 -0.045 0.000 0.820 40 L CB 1.187 43.218 42.059 -0.046 0.000 1.247 40 L HN 0.452 nan 8.230 nan 0.000 0.416 41 F N 5.002 125.006 119.950 0.090 0.000 2.426 41 F HA 0.656 5.183 4.527 0.001 0.000 0.348 41 F C -0.273 175.558 175.800 0.052 0.000 1.124 41 F CA -0.695 57.355 58.000 0.084 0.000 1.008 41 F CB 1.938 41.011 39.000 0.122 0.000 1.139 41 F HN 0.128 nan 8.300 nan 0.000 0.452 42 V N 2.992 123.039 119.914 0.222 0.000 2.531 42 V HA 0.879 5.000 4.120 0.001 0.000 0.301 42 V C -0.475 175.686 176.094 0.113 0.000 1.034 42 V CA -0.847 61.531 62.300 0.130 0.000 0.865 42 V CB 1.480 33.344 31.823 0.069 0.000 0.995 42 V HN 0.877 nan 8.190 nan 0.000 0.424 43 A N 3.059 125.935 122.820 0.094 0.000 2.435 43 A HA 0.758 5.079 4.320 0.001 0.000 0.304 43 A C -0.555 177.064 177.584 0.059 0.000 1.064 43 A CA -0.658 51.421 52.037 0.070 0.000 0.727 43 A CB 1.496 20.535 19.000 0.065 0.000 1.284 43 A HN 0.801 nan 8.150 nan 0.000 0.415 44 E N 1.382 121.612 120.200 0.050 0.000 2.070 44 E HA 0.224 4.575 4.350 0.001 0.000 0.282 44 E C -1.045 175.588 176.600 0.054 0.000 1.104 44 E CA -0.141 56.285 56.400 0.044 0.000 0.876 44 E CB 0.284 30.007 29.700 0.037 0.000 1.055 44 E HN 0.476 nan 8.360 nan 0.000 0.401 45 N N 5.823 124.554 118.700 0.053 0.000 2.571 45 N HA 0.170 4.911 4.740 0.001 0.000 0.286 45 N C -2.281 173.252 175.510 0.039 0.000 1.138 45 N CA -1.788 51.297 53.050 0.058 0.000 0.859 45 N CB 1.640 40.175 38.487 0.080 0.000 1.414 45 N HN 0.211 nan 8.380 nan 0.000 0.529 46 P HA -0.058 nan 4.420 nan 0.000 0.219 46 P C 0.611 177.914 177.300 0.005 0.000 1.150 46 P CA 0.500 63.608 63.100 0.014 0.000 0.814 46 P CB 0.420 32.125 31.700 0.008 0.000 0.787 47 S N 0.156 115.855 115.700 -0.001 0.000 2.584 47 S HA 0.079 4.550 4.470 0.001 0.000 0.270 47 S C 1.506 176.105 174.600 -0.002 0.000 1.346 47 S CA -0.424 57.764 58.200 -0.019 0.000 1.018 47 S CB 0.453 63.619 63.200 -0.056 0.000 0.899 47 S HN 0.163 nan 8.310 nan 0.000 0.542 48 R N 0.865 121.360 120.500 -0.008 0.000 2.316 48 R HA 0.176 4.516 4.340 0.001 0.000 0.201 48 R C 1.619 177.926 176.300 0.011 0.000 0.888 48 R CA 0.741 56.845 56.100 0.008 0.000 1.041 48 R CB -0.353 29.950 30.300 0.005 0.000 1.115 48 R HN 0.598 nan 8.270 nan 0.000 0.559 49 S N 1.073 116.766 115.700 -0.013 0.000 2.499 49 S HA 0.247 4.718 4.470 0.001 0.000 0.225 49 S C 0.897 175.486 174.600 -0.019 0.000 1.050 49 S CA -0.442 57.751 58.200 -0.012 0.000 0.928 49 S CB -0.034 63.147 63.200 -0.031 0.000 0.803 49 S HN 0.079 nan 8.310 nan 0.000 0.506 50 L N 2.692 123.855 121.223 -0.100 0.000 2.283 50 L HA 0.404 4.745 4.340 0.001 0.000 0.287 50 L C -0.282 176.644 176.870 0.093 0.000 1.073 50 L CA -0.219 54.502 54.840 -0.198 0.000 0.822 50 L CB 0.599 42.265 42.059 -0.655 0.000 1.186 50 L HN 0.242 nan 8.230 nan 0.000 0.436 51 Q N 2.603 122.604 119.800 0.334 0.000 2.241 51 Q HA 0.243 4.584 4.340 0.001 0.000 0.254 51 Q C 0.200 176.525 176.000 0.541 0.000 0.917 51 Q CA -0.407 55.616 55.803 0.366 0.000 0.919 51 Q CB 2.281 31.174 28.738 0.258 0.000 1.237 51 Q HN 0.427 nan 8.270 nan 0.000 0.434 52 K N 1.344 121.972 120.400 0.379 0.000 2.334 52 K HA 0.237 4.558 4.320 0.001 0.000 0.195 52 K C -0.004 176.649 176.600 0.087 0.000 1.045 52 K CA 0.437 56.873 56.287 0.249 0.000 1.004 52 K CB 0.660 33.226 32.500 0.110 0.000 0.837 52 K HN 0.475 nan 8.250 nan 0.000 0.510 53 I N 0.187 120.831 120.570 0.124 0.000 2.474 53 I HA 0.210 4.381 4.170 0.001 0.000 0.294 53 I C -0.418 175.767 176.117 0.113 0.000 1.005 53 I CA -0.630 60.690 61.300 0.034 0.000 1.113 53 I CB 2.096 40.111 38.000 0.024 0.000 1.289 53 I HN -0.147 nan 8.210 nan 0.000 0.436 54 S N 3.859 119.544 115.700 -0.026 0.000 2.588 54 S HA 0.303 4.774 4.470 0.001 0.000 0.269 54 S C -1.289 172.870 174.600 -0.735 0.000 1.157 54 S CA -0.762 57.242 58.200 -0.325 0.000 0.824 54 S CB 1.677 64.778 63.200 -0.164 0.000 1.126 54 S HN 0.674 nan 8.310 nan 0.000 0.464 55 E N 1.787 121.327 120.200 -1.100 0.000 2.354 55 E HA 0.370 4.721 4.350 0.001 0.000 0.269 55 E C 0.123 176.572 176.600 -0.251 0.000 1.036 55 E CA -0.280 55.667 56.400 -0.756 0.000 0.876 55 E CB 0.596 29.951 29.700 -0.575 0.000 1.009 55 E HN 0.648 nan 8.360 nan 0.000 0.416 56 L N 3.407 124.606 121.223 -0.039 0.000 2.519 56 L HA 0.265 4.606 4.340 0.001 0.000 0.194 56 L C 0.088 177.089 176.870 0.217 0.000 1.072 56 L CA -0.032 54.858 54.840 0.083 0.000 0.845 56 L CB 0.343 42.505 42.059 0.173 0.000 1.138 56 L HN 0.586 nan 8.230 nan 0.000 0.487 57 Y N -0.601 119.727 120.300 0.046 0.000 2.896 57 Y HA 0.163 4.714 4.550 0.002 0.000 0.317 57 Y C 0.514 176.463 175.900 0.082 0.000 1.444 57 Y CA -1.039 57.098 58.100 0.062 0.000 1.084 57 Y CB 0.678 39.186 38.460 0.079 0.000 1.382 57 Y HN -0.075 nan 8.280 nan 0.000 0.471 58 D N 0.181 120.513 120.400 -0.113 0.000 2.160 58 D HA -0.184 4.457 4.640 0.001 0.000 0.189 58 D C 1.198 177.550 176.300 0.088 0.000 1.003 58 D CA 1.854 55.836 54.000 -0.030 0.000 0.846 58 D CB 0.140 40.935 40.800 -0.008 0.000 0.949 58 D HN 0.352 nan 8.370 nan 0.000 0.446 59 R N -0.255 120.313 120.500 0.113 0.000 2.437 59 R HA 0.233 4.573 4.340 0.001 0.000 0.257 59 R C -0.275 176.117 176.300 0.153 0.000 0.927 59 R CA -0.019 56.120 56.100 0.065 0.000 1.078 59 R CB 1.274 31.485 30.300 -0.147 0.000 1.161 59 R HN 0.052 nan 8.270 nan 0.000 0.529 60 V N 0.455 120.502 119.914 0.222 0.000 2.459 60 V HA 0.653 4.773 4.120 0.001 0.000 0.295 60 V C 0.551 176.820 176.094 0.292 0.000 1.029 60 V CA -0.878 61.577 62.300 0.259 0.000 0.874 60 V CB 1.755 33.725 31.823 0.245 0.000 0.985 60 V HN 0.232 nan 8.190 nan 0.000 0.438 61 G N 2.385 111.415 108.800 0.383 0.000 2.568 61 G HA2 0.773 4.734 3.960 0.001 0.000 0.313 61 G HA3 0.773 4.734 3.960 0.001 0.000 0.313 61 G C -1.775 173.317 174.900 0.321 0.000 1.227 61 G CA -0.563 44.771 45.100 0.390 0.000 0.979 61 G HN 0.553 nan 8.290 nan 0.000 0.486 62 F N 0.101 119.953 119.950 -0.163 0.000 2.578 62 F HA 0.743 5.271 4.527 0.001 0.000 0.311 62 F C -0.429 175.102 175.800 -0.449 0.000 1.094 62 F CA -0.702 57.190 58.000 -0.180 0.000 0.923 62 F CB 2.224 41.158 39.000 -0.110 0.000 1.230 62 F HN 0.800 nan 8.300 nan 0.000 0.450 63 A N 3.628 125.939 122.820 -0.847 0.000 2.520 63 A HA 0.967 5.288 4.320 0.001 0.000 0.298 63 A C -1.821 175.192 177.584 -0.952 0.000 1.051 63 A CA -0.098 51.525 52.037 -0.690 0.000 0.690 63 A CB 1.336 20.124 19.000 -0.353 0.000 1.281 63 A HN 1.656 nan 8.150 nan 0.000 0.402 64 A N 0.289 122.616 122.820 -0.822 0.000 2.566 64 A HA 1.032 5.353 4.320 0.001 0.000 0.292 64 A C -0.480 176.613 177.584 -0.818 0.000 1.112 64 A CA -0.083 51.403 52.037 -0.917 0.000 0.707 64 A CB 1.475 19.773 19.000 -1.170 0.000 1.302 64 A HN 2.615 nan 8.150 nan 0.000 0.409 65 A N -0.409 122.069 122.820 -0.569 0.000 2.486 65 A HA 1.001 5.321 4.320 0.001 0.000 0.300 65 A C 0.250 177.830 177.584 -0.008 0.000 1.048 65 A CA 0.315 52.202 52.037 -0.250 0.000 0.696 65 A CB 1.165 20.103 19.000 -0.104 0.000 1.278 65 A HN 2.870 nan 8.150 nan 0.000 0.405 66 G N 0.616 109.549 108.800 0.221 0.000 2.255 66 G HA2 0.137 4.097 3.960 0.001 0.000 0.216 66 G HA3 0.137 4.097 3.960 0.001 0.000 0.216 66 G C -0.534 174.595 174.900 0.382 0.000 1.307 66 G CA -0.259 45.010 45.100 0.282 0.000 1.162 66 G HN 0.900 nan 8.290 nan 0.000 0.494 67 K N 0.691 121.223 120.400 0.220 0.000 2.310 67 K HA 0.470 4.791 4.320 0.001 0.000 0.290 67 K C 1.254 177.707 176.600 -0.246 0.000 1.077 67 K CA -0.290 56.015 56.287 0.031 0.000 0.922 67 K CB 0.151 32.622 32.500 -0.049 0.000 1.057 67 K HN 0.424 nan 8.250 nan 0.000 0.479 68 F N 5.042 124.667 119.950 -0.542 0.000 2.032 68 F HA -0.405 4.123 4.527 0.002 0.000 0.297 68 F C 1.618 176.911 175.800 -0.845 0.000 1.125 68 F CA 2.774 60.119 58.000 -1.092 0.000 1.202 68 F CB -0.405 38.269 39.000 -0.543 0.000 0.958 68 F HN 0.841 nan 8.300 nan 0.000 0.491 69 N N -0.532 117.950 118.700 -0.364 0.000 2.192 69 N HA -0.239 4.502 4.740 0.001 0.000 0.188 69 N C 1.448 176.692 175.510 -0.442 0.000 1.013 69 N CA 1.916 54.764 53.050 -0.338 0.000 0.863 69 N CB -0.692 37.718 38.487 -0.129 0.000 0.990 69 N HN 0.561 nan 8.380 nan 0.000 0.430 70 E N -0.255 119.638 120.200 -0.512 0.000 2.076 70 E HA -0.090 4.261 4.350 0.001 0.000 0.190 70 E C 1.509 177.948 176.600 -0.269 0.000 0.979 70 E CA 1.152 57.178 56.400 -0.624 0.000 0.807 70 E CB -0.199 28.939 29.700 -0.937 0.000 0.761 70 E HN 0.699 nan 8.360 nan 0.000 0.454 71 F N 0.548 120.372 119.950 -0.211 0.000 2.512 71 F HA 0.148 4.675 4.527 0.001 0.000 0.296 71 F C 1.560 177.270 175.800 -0.150 0.000 1.110 71 F CA 0.634 58.594 58.000 -0.068 0.000 1.446 71 F CB -0.417 38.595 39.000 0.021 0.000 1.092 71 F HN -0.150 nan 8.300 nan 0.000 0.554 72 D N 0.490 120.605 120.400 -0.476 0.000 2.183 72 D HA -0.180 4.461 4.640 0.001 0.000 0.203 72 D C 2.065 178.225 176.300 -0.233 0.000 0.969 72 D CA 1.088 54.796 54.000 -0.487 0.000 0.842 72 D CB -0.300 39.892 40.800 -1.012 0.000 0.957 72 D HN 0.195 nan 8.370 nan 0.000 0.484 73 N N -0.195 118.406 118.700 -0.164 0.000 2.069 73 N HA -0.137 4.604 4.740 0.001 0.000 0.191 73 N C 1.597 177.147 175.510 0.067 0.000 1.031 73 N CA 0.695 53.734 53.050 -0.017 0.000 0.852 73 N CB -0.093 38.434 38.487 0.067 0.000 1.018 73 N HN 0.188 nan 8.380 nan 0.000 0.423 74 L N 1.728 123.037 121.223 0.143 0.000 2.093 74 L HA -0.045 4.295 4.340 0.001 0.000 0.208 74 L C 2.515 179.468 176.870 0.137 0.000 1.085 74 L CA 1.169 56.154 54.840 0.241 0.000 0.755 74 L CB -1.001 41.222 42.059 0.272 0.000 0.904 74 L HN 0.164 nan 8.230 nan 0.000 0.435 75 R N -0.445 119.941 120.500 -0.190 0.000 2.073 75 R HA -0.150 4.191 4.340 0.001 0.000 0.234 75 R C 2.397 178.540 176.300 -0.262 0.000 1.134 75 R CA 1.386 57.102 56.100 -0.640 0.000 0.952 75 R CB -0.045 29.802 30.300 -0.755 0.000 0.850 75 R HN 0.263 nan 8.270 nan 0.000 0.433 76 R N -0.742 119.674 120.500 -0.139 0.000 2.075 76 R HA -0.055 4.285 4.340 0.001 0.000 0.232 76 R C 2.378 178.674 176.300 -0.006 0.000 1.126 76 R CA 1.311 57.372 56.100 -0.066 0.000 0.963 76 R CB -0.479 29.793 30.300 -0.048 0.000 0.858 76 R HN 0.388 nan 8.270 nan 0.000 0.435 77 G N 0.010 108.832 108.800 0.038 0.000 2.432 77 G HA2 -0.193 3.767 3.960 0.001 0.000 0.219 77 G HA3 -0.193 3.767 3.960 0.001 0.000 0.219 77 G C 1.423 176.360 174.900 0.061 0.000 1.135 77 G CA 0.785 45.924 45.100 0.065 0.000 0.767 77 G HN 0.454 nan 8.290 nan 0.000 0.550 78 G N 0.929 109.766 108.800 0.062 0.000 2.394 78 G HA2 -0.087 3.874 3.960 0.001 0.000 0.215 78 G HA3 -0.087 3.874 3.960 0.001 0.000 0.215 78 G C 1.730 176.671 174.900 0.068 0.000 1.165 78 G CA 0.570 45.672 45.100 0.002 0.000 0.784 78 G HN 0.425 nan 8.290 nan 0.000 0.535 79 I N 0.214 120.804 120.570 0.035 0.000 2.315 79 I HA -0.163 4.007 4.170 0.001 0.000 0.248 79 I C 2.807 178.960 176.117 0.060 0.000 1.117 79 I CA 1.199 62.527 61.300 0.047 0.000 1.404 79 I CB -0.048 37.950 38.000 -0.003 0.000 1.071 79 I HN 0.184 nan 8.210 nan 0.000 0.419 80 Q N 0.868 120.699 119.800 0.052 0.000 2.050 80 Q HA -0.244 4.096 4.340 0.001 0.000 0.202 80 Q C 2.064 178.099 176.000 0.057 0.000 0.980 80 Q CA 1.981 57.811 55.803 0.046 0.000 0.840 80 Q CB -0.462 28.305 28.738 0.048 0.000 0.898 80 Q HN 0.473 nan 8.270 nan 0.000 0.424 81 F N 0.173 120.087 119.950 -0.060 0.000 2.113 81 F HA -0.062 4.464 4.527 -0.001 0.000 0.297 81 F C 1.941 177.687 175.800 -0.089 0.000 1.103 81 F CA 1.602 59.554 58.000 -0.081 0.000 1.248 81 F CB -0.718 38.199 39.000 -0.139 0.000 0.999 81 F HN 0.146 nan 8.300 nan 0.000 0.475 82 A N 0.085 122.881 122.820 -0.039 0.000 1.883 82 A HA -0.217 4.103 4.320 0.001 0.000 0.217 82 A C 1.977 179.405 177.584 -0.259 0.000 1.186 82 A CA 2.101 53.994 52.037 -0.241 0.000 0.624 82 A CB -1.110 17.830 19.000 -0.101 0.000 0.822 82 A HN 0.458 nan 8.150 nan 0.000 0.444 83 D N -0.882 119.521 120.400 0.004 0.000 2.178 83 D HA -0.068 4.573 4.640 0.001 0.000 0.202 83 D C 1.962 178.281 176.300 0.032 0.000 0.974 83 D CA 1.675 55.748 54.000 0.121 0.000 0.841 83 D CB -0.448 40.415 40.800 0.106 0.000 0.953 83 D HN 0.414 nan 8.370 nan 0.000 0.478 84 T N 0.804 115.311 114.554 -0.078 0.000 2.770 84 T HA -0.056 4.295 4.350 0.001 0.000 0.263 84 T C 1.936 176.571 174.700 -0.108 0.000 1.039 84 T CA 0.584 62.638 62.100 -0.077 0.000 1.142 84 T CB 0.222 69.017 68.868 -0.121 0.000 0.868 84 T HN 0.015 nan 8.240 nan 0.000 0.435 85 R N 0.923 121.250 120.500 -0.287 0.000 2.081 85 R HA 0.021 4.362 4.340 0.001 0.000 0.235 85 R C 2.784 179.075 176.300 -0.015 0.000 1.131 85 R CA 1.438 57.423 56.100 -0.191 0.000 0.960 85 R CB -1.332 28.700 30.300 -0.447 0.000 0.856 85 R HN 0.486 nan 8.270 nan 0.000 0.436 86 G N -0.424 108.334 108.800 -0.070 0.000 2.432 86 G HA2 -0.304 3.656 3.960 0.001 0.000 0.219 86 G HA3 -0.304 3.656 3.960 0.001 0.000 0.219 86 G C 1.379 176.367 174.900 0.147 0.000 1.135 86 G CA 0.513 45.666 45.100 0.088 0.000 0.767 86 G HN 0.352 nan 8.290 nan 0.000 0.550 87 Y N 1.569 121.864 120.300 -0.010 0.000 2.314 87 Y HA 0.310 4.860 4.550 0.000 0.000 0.294 87 Y C 2.782 178.610 175.900 -0.120 0.000 1.119 87 Y CA 0.767 58.843 58.100 -0.039 0.000 1.179 87 Y CB -0.153 38.281 38.460 -0.043 0.000 1.025 87 Y HN 0.211 nan 8.280 nan 0.000 0.541 88 A N -1.274 121.406 122.820 -0.235 0.000 2.014 88 A HA -0.001 4.320 4.320 0.001 0.000 0.218 88 A C 0.776 177.879 177.584 -0.801 0.000 1.163 88 A CA 1.334 53.036 52.037 -0.558 0.000 0.652 88 A CB -0.539 18.083 19.000 -0.629 0.000 0.808 88 A HN 0.541 nan 8.150 nan 0.000 0.449 89 Y N -1.892 118.331 120.300 -0.128 0.000 2.641 89 Y HA 0.535 5.084 4.550 -0.001 0.000 0.108 89 Y C 0.240 176.091 175.900 -0.083 0.000 0.887 89 Y CA -0.416 57.624 58.100 -0.099 0.000 1.812 89 Y CB 0.047 38.458 38.460 -0.083 0.000 1.148 89 Y HN 0.190 nan 8.280 nan 0.000 0.271 90 D N -1.870 118.622 120.400 0.154 0.000 2.596 90 D HA 0.380 5.020 4.640 0.001 0.000 0.262 90 D C 0.390 176.771 176.300 0.135 0.000 1.210 90 D CA -0.524 53.533 54.000 0.095 0.000 0.873 90 D CB 1.448 42.285 40.800 0.061 0.000 1.408 90 D HN 0.137 nan 8.370 nan 0.000 0.441 91 R N 0.182 120.788 120.500 0.177 0.000 2.080 91 R HA -0.022 4.319 4.340 0.001 0.000 0.236 91 R C 1.680 178.149 176.300 0.282 0.000 1.137 91 R CA 0.943 57.235 56.100 0.320 0.000 0.943 91 R CB -0.156 30.316 30.300 0.287 0.000 0.846 91 R HN 0.301 nan 8.270 nan 0.000 0.431 92 R N 0.886 121.477 120.500 0.150 0.000 2.341 92 R HA -0.080 4.260 4.340 0.001 0.000 0.213 92 R C 0.717 177.068 176.300 0.085 0.000 1.082 92 R CA 0.746 56.890 56.100 0.073 0.000 1.017 92 R CB -0.062 30.160 30.300 -0.129 0.000 0.860 92 R HN 0.362 nan 8.270 nan 0.000 0.473 93 D N 0.202 120.644 120.400 0.070 0.000 2.340 93 D HA 0.012 4.653 4.640 0.001 0.000 0.220 93 D C -0.018 176.271 176.300 -0.019 0.000 1.039 93 D CA 0.445 54.451 54.000 0.010 0.000 0.866 93 D CB 0.570 41.364 40.800 -0.010 0.000 0.913 93 D HN -0.054 nan 8.370 nan 0.000 0.523 94 V N 1.640 121.553 119.914 -0.001 0.000 2.407 94 V HA 0.287 4.408 4.120 0.001 0.000 0.278 94 V C 0.659 176.770 176.094 0.028 0.000 1.037 94 V CA -0.330 61.912 62.300 -0.097 0.000 0.900 94 V CB 1.482 33.026 31.823 -0.464 0.000 0.983 94 V HN 0.107 nan 8.190 nan 0.000 0.459 95 T N 1.094 115.660 114.554 0.020 0.000 2.916 95 T HA 0.573 4.923 4.350 0.001 0.000 0.292 95 T C 1.131 175.850 174.700 0.031 0.000 1.064 95 T CA 0.049 62.182 62.100 0.055 0.000 1.011 95 T CB 1.877 70.771 68.868 0.044 0.000 1.152 95 T HN 0.628 nan 8.240 nan 0.000 0.510 96 G N -0.028 108.804 108.800 0.054 0.000 2.422 96 G HA2 -0.122 3.839 3.960 0.001 0.000 0.218 96 G HA3 -0.122 3.839 3.960 0.001 0.000 0.218 96 G C 1.434 176.172 174.900 -0.269 0.000 1.140 96 G CA 0.485 45.598 45.100 0.021 0.000 0.775 96 G HN 0.819 nan 8.290 nan 0.000 0.545 97 R N 0.097 120.424 120.500 -0.289 0.000 2.081 97 R HA -0.071 4.270 4.340 0.001 0.000 0.235 97 R C 2.504 178.623 176.300 -0.301 0.000 1.131 97 R CA 1.763 57.585 56.100 -0.462 0.000 0.960 97 R CB -0.344 29.864 30.300 -0.154 0.000 0.856 97 R HN 0.468 nan 8.270 nan 0.000 0.436 98 Q N 0.218 119.925 119.800 -0.155 0.000 2.084 98 Q HA -0.126 4.215 4.340 0.001 0.000 0.202 98 Q C 2.217 178.113 176.000 -0.174 0.000 0.978 98 Q CA 1.451 57.200 55.803 -0.091 0.000 0.844 98 Q CB 0.034 28.789 28.738 0.029 0.000 0.898 98 Q HN 0.360 nan 8.270 nan 0.000 0.426 99 L N -0.380 120.748 121.223 -0.159 0.000 2.156 99 L HA -0.088 4.253 4.340 0.001 0.000 0.208 99 L C 2.358 179.063 176.870 -0.275 0.000 1.095 99 L CA 0.906 55.588 54.840 -0.263 0.000 0.770 99 L CB -0.341 41.672 42.059 -0.076 0.000 0.914 99 L HN 0.231 nan 8.230 nan 0.000 0.439 100 A N -0.261 122.439 122.820 -0.200 0.000 1.930 100 A HA -0.215 4.106 4.320 0.001 0.000 0.217 100 A C 2.152 179.662 177.584 -0.124 0.000 1.175 100 A CA 1.715 53.682 52.037 -0.116 0.000 0.627 100 A CB -0.575 18.189 19.000 -0.394 0.000 0.815 100 A HN 0.419 nan 8.150 nan 0.000 0.443 101 N N 0.145 118.716 118.700 -0.216 0.000 2.084 101 N HA -0.122 4.619 4.740 0.001 0.000 0.190 101 N C 1.702 177.083 175.510 -0.215 0.000 1.030 101 N CA 1.644 54.584 53.050 -0.183 0.000 0.849 101 N CB -0.336 38.042 38.487 -0.181 0.000 1.012 101 N HN 0.198 nan 8.380 nan 0.000 0.423 102 V N 0.337 120.026 119.914 -0.374 0.000 2.667 102 V HA -0.157 3.964 4.120 0.001 0.000 0.252 102 V C 1.476 177.366 176.094 -0.340 0.000 1.065 102 V CA 1.199 63.194 62.300 -0.508 0.000 1.083 102 V CB -0.526 30.647 31.823 -1.082 0.000 0.692 102 V HN 0.257 nan 8.190 nan 0.000 0.468 103 Y N 0.288 120.479 120.300 -0.181 0.000 2.286 103 Y HA 0.070 4.622 4.550 0.002 0.000 0.293 103 Y C 2.445 178.299 175.900 -0.076 0.000 1.124 103 Y CA 0.730 58.778 58.100 -0.086 0.000 1.178 103 Y CB -1.054 37.394 38.460 -0.020 0.000 1.010 103 Y HN 0.274 nan 8.280 nan 0.000 0.536 104 A N -0.169 122.688 122.820 0.061 0.000 1.877 104 A HA -0.284 4.037 4.320 0.001 0.000 0.216 104 A C 2.235 179.805 177.584 -0.024 0.000 1.186 104 A CA 1.974 54.010 52.037 -0.001 0.000 0.620 104 A CB -0.871 18.108 19.000 -0.035 0.000 0.822 104 A HN 0.502 nan 8.150 nan 0.000 0.443 105 Q N -0.930 118.839 119.800 -0.052 0.000 2.084 105 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 105 Q C 2.049 178.025 176.000 -0.039 0.000 0.978 105 Q CA 2.103 57.872 55.803 -0.056 0.000 0.844 105 Q CB -0.234 28.450 28.738 -0.089 0.000 0.898 105 Q HN 0.646 nan 8.270 nan 0.000 0.426 106 T N 1.288 115.822 114.554 -0.033 0.000 2.701 106 T HA -0.106 4.245 4.350 0.001 0.000 0.263 106 T C 1.699 176.386 174.700 -0.021 0.000 1.040 106 T CA 0.758 62.844 62.100 -0.022 0.000 1.147 106 T CB -0.141 68.738 68.868 0.019 0.000 0.865 106 T HN 0.139 nan 8.240 nan 0.000 0.426 107 L N 1.395 122.631 121.223 0.022 0.000 2.083 107 L HA 0.068 4.409 4.340 0.001 0.000 0.209 107 L C 2.808 179.711 176.870 0.054 0.000 1.083 107 L CA 1.711 56.570 54.840 0.032 0.000 0.752 107 L CB -1.728 40.368 42.059 0.061 0.000 0.899 107 L HN 0.386 nan 8.230 nan 0.000 0.433 108 G N -1.837 106.978 108.800 0.025 0.000 2.418 108 G HA2 -0.244 3.716 3.960 0.001 0.000 0.217 108 G HA3 -0.244 3.716 3.960 0.001 0.000 0.217 108 G C 1.561 176.511 174.900 0.084 0.000 1.158 108 G CA 1.220 46.344 45.100 0.041 0.000 0.771 108 G HN 0.368 nan 8.290 nan 0.000 0.545 109 T N 1.275 115.847 114.554 0.031 0.000 2.746 109 T HA -0.020 4.331 4.350 0.001 0.000 0.267 109 T C 2.378 177.088 174.700 0.016 0.000 1.039 109 T CA 0.832 62.943 62.100 0.018 0.000 1.142 109 T CB -0.133 68.727 68.868 -0.013 0.000 0.866 109 T HN 0.232 nan 8.240 nan 0.000 0.444 110 I N 0.225 120.785 120.570 -0.017 0.000 2.286 110 I HA -0.129 4.042 4.170 0.001 0.000 0.248 110 I C 2.087 178.223 176.117 0.031 0.000 1.115 110 I CA 1.224 62.481 61.300 -0.072 0.000 1.392 110 I CB -0.337 37.507 38.000 -0.260 0.000 1.065 110 I HN 0.160 nan 8.210 nan 0.000 0.418 111 F N 1.725 121.666 119.950 -0.015 0.000 2.134 111 F HA -0.277 4.250 4.527 0.000 0.000 0.299 111 F C 2.700 178.519 175.800 0.032 0.000 1.097 111 F CA 2.174 60.200 58.000 0.043 0.000 1.264 111 F CB -0.280 38.767 39.000 0.078 0.000 1.001 111 F HN 0.142 nan 8.300 nan 0.000 0.479 112 T N -3.061 111.564 114.554 0.118 0.000 2.925 112 T HA -0.002 4.349 4.350 0.001 0.000 0.245 112 T C 1.743 176.428 174.700 -0.025 0.000 1.025 112 T CA 0.915 63.031 62.100 0.027 0.000 1.149 112 T CB -0.594 68.331 68.868 0.095 0.000 0.866 112 T HN 0.327 nan 8.240 nan 0.000 0.437 113 E N 1.344 121.540 120.200 -0.007 0.000 2.072 113 E HA 0.006 4.357 4.350 0.001 0.000 0.191 113 E C 1.116 177.697 176.600 -0.031 0.000 0.985 113 E CA 0.555 56.944 56.400 -0.018 0.000 0.801 113 E CB -0.012 29.681 29.700 -0.011 0.000 0.750 113 E HN 0.603 nan 8.360 nan 0.000 0.452 114 Q N -0.301 119.475 119.800 -0.040 0.000 2.417 114 Q HA 0.188 4.529 4.340 0.001 0.000 0.241 114 Q C 0.989 176.968 176.000 -0.035 0.000 1.008 114 Q CA -0.081 55.703 55.803 -0.032 0.000 0.901 114 Q CB 1.212 29.931 28.738 -0.032 0.000 1.259 114 Q HN 0.158 nan 8.270 nan 0.000 0.489 115 A N 2.467 125.279 122.820 -0.013 0.000 1.902 115 A HA -0.120 4.201 4.320 0.001 0.000 0.217 115 A C 0.778 178.348 177.584 -0.022 0.000 1.181 115 A CA 1.426 53.453 52.037 -0.016 0.000 0.623 115 A CB 0.155 19.155 19.000 -0.000 0.000 0.818 115 A HN 0.558 nan 8.150 nan 0.000 0.443 116 K N 0.066 120.472 120.400 0.010 0.000 2.378 116 K HA 0.408 4.728 4.320 0.001 0.000 0.252 116 K C -3.094 173.547 176.600 0.067 0.000 0.931 116 K CA -2.427 53.871 56.287 0.018 0.000 0.794 116 K CB 2.164 34.688 32.500 0.041 0.000 1.181 116 K HN 0.044 nan 8.250 nan 0.000 0.425 117 P HA 0.054 nan 4.420 nan 0.000 0.274 117 P C -0.933 176.556 177.300 0.316 0.000 1.237 117 P CA -0.330 62.849 63.100 0.131 0.000 0.793 117 P CB 0.458 32.188 31.700 0.050 0.000 0.977 118 Y N 0.460 120.841 120.300 0.134 0.000 2.402 118 Y HA 0.073 4.625 4.550 0.002 0.000 0.333 118 Y C 1.352 177.333 175.900 0.134 0.000 1.076 118 Y CA -0.294 57.878 58.100 0.121 0.000 1.299 118 Y CB -0.055 38.485 38.460 0.132 0.000 1.197 118 Y HN 0.377 nan 8.280 nan 0.000 0.517 119 E N 3.347 123.641 120.200 0.157 0.000 2.346 119 E HA 0.269 4.619 4.350 0.001 0.000 0.317 119 E C -0.588 176.101 176.600 0.147 0.000 1.404 119 E CA -0.257 56.204 56.400 0.102 0.000 1.534 119 E CB -0.110 29.612 29.700 0.037 0.000 1.309 119 E HN 0.384 nan 8.360 nan 0.000 0.499 120 V N -2.165 117.880 119.914 0.217 0.000 3.078 120 V HA 0.582 4.702 4.120 0.001 0.000 0.311 120 V C -0.717 175.471 176.094 0.156 0.000 1.138 120 V CA -1.049 61.372 62.300 0.201 0.000 1.007 120 V CB 2.478 34.445 31.823 0.241 0.000 1.045 120 V HN 0.192 nan 8.190 nan 0.000 0.432 121 E N 1.439 121.663 120.200 0.039 0.000 2.263 121 E HA 0.648 4.999 4.350 0.001 0.000 0.268 121 E C -2.124 174.373 176.600 -0.171 0.000 0.884 121 E CA -0.710 55.676 56.400 -0.023 0.000 0.766 121 E CB 2.110 31.810 29.700 0.000 0.000 1.196 121 E HN 0.689 nan 8.360 nan 0.000 0.416 122 L N 2.804 123.905 121.223 -0.205 0.000 2.342 122 L HA 0.518 4.859 4.340 0.001 0.000 0.271 122 L C -0.828 175.875 176.870 -0.278 0.000 1.008 122 L CA -0.805 53.808 54.840 -0.379 0.000 0.818 122 L CB 1.691 43.491 42.059 -0.431 0.000 1.296 122 L HN 0.651 nan 8.230 nan 0.000 0.427 123 C N 3.301 122.386 119.300 -0.357 0.000 2.396 123 C HA 0.839 5.300 4.460 0.001 0.000 0.321 123 C C -0.700 174.268 174.990 -0.035 0.000 1.233 123 C CA -0.496 58.456 59.018 -0.110 0.000 1.440 123 C CB 0.793 28.534 27.740 0.002 0.000 2.110 123 C HN 0.529 nan 8.230 nan 0.000 0.473 124 V N 5.772 125.782 119.914 0.160 0.000 2.417 124 V HA 0.826 4.946 4.120 0.001 0.000 0.291 124 V C 0.451 176.770 176.094 0.376 0.000 1.024 124 V CA -0.037 62.436 62.300 0.289 0.000 0.861 124 V CB 1.411 33.414 31.823 0.300 0.000 0.985 124 V HN 1.148 nan 8.190 nan 0.000 0.436 125 A N 4.199 127.264 122.820 0.409 0.000 2.401 125 A HA 0.889 5.210 4.320 0.001 0.000 0.310 125 A C -0.698 177.066 177.584 0.299 0.000 1.075 125 A CA -0.600 51.639 52.037 0.336 0.000 0.746 125 A CB 1.738 20.913 19.000 0.292 0.000 1.277 125 A HN 0.806 nan 8.150 nan 0.000 0.425 126 E N 0.687 121.016 120.200 0.215 0.000 2.317 126 E HA 0.661 5.012 4.350 0.001 0.000 0.270 126 E C -1.230 175.421 176.600 0.086 0.000 0.885 126 E CA -0.707 55.792 56.400 0.166 0.000 0.760 126 E CB 2.203 32.008 29.700 0.176 0.000 1.227 126 E HN 0.816 nan 8.360 nan 0.000 0.434 127 V N -0.440 119.502 119.914 0.047 0.000 3.126 127 V HA 0.899 5.020 4.120 0.001 0.000 0.314 127 V C -0.022 176.050 176.094 -0.037 0.000 1.138 127 V CA -0.802 61.499 62.300 0.002 0.000 1.034 127 V CB 1.135 32.957 31.823 -0.001 0.000 1.075 127 V HN 0.841 nan 8.190 nan 0.000 0.442 128 A N 0.770 123.574 122.820 -0.026 0.000 2.425 128 A HA 0.426 4.747 4.320 0.001 0.000 0.242 128 A C 0.331 177.904 177.584 -0.018 0.000 1.077 128 A CA -0.231 51.803 52.037 -0.006 0.000 0.781 128 A CB -0.374 18.635 19.000 0.016 0.000 1.020 128 A HN 0.980 nan 8.150 nan 0.000 0.494 129 H N -0.419 118.696 119.070 0.076 0.000 2.679 129 H HA 0.056 4.612 4.556 0.001 0.000 0.369 129 H C -0.392 175.005 175.328 0.116 0.000 1.178 129 H CA 0.623 56.736 56.048 0.109 0.000 1.419 129 H CB 0.390 30.213 29.762 0.102 0.000 1.458 129 H HN 0.684 nan 8.280 nan 0.000 0.605 130 Y N 0.389 120.784 120.300 0.157 0.000 2.717 130 Y HA 0.040 4.590 4.550 0.001 0.000 0.330 130 Y C 1.347 177.295 175.900 0.080 0.000 1.217 130 Y CA 1.371 59.526 58.100 0.091 0.000 1.506 130 Y CB 0.070 38.577 38.460 0.078 0.000 1.268 130 Y HN 0.952 nan 8.280 nan 0.000 0.561 131 G N 3.639 112.105 108.800 -0.556 0.000 2.148 131 G HA2 -0.256 3.705 3.960 0.001 0.000 0.254 131 G HA3 -0.256 3.705 3.960 0.001 0.000 0.254 131 G C -0.131 174.685 174.900 -0.140 0.000 0.981 131 G CA 0.269 45.133 45.100 -0.392 0.000 0.670 131 G HN 0.637 nan 8.290 nan 0.000 0.528 132 E N -0.352 119.806 120.200 -0.071 0.000 2.299 132 E HA 0.627 4.977 4.350 0.001 0.000 0.265 132 E C -0.768 175.820 176.600 -0.021 0.000 0.911 132 E CA -0.634 55.759 56.400 -0.012 0.000 0.789 132 E CB 1.624 31.358 29.700 0.057 0.000 1.246 132 E HN 0.093 nan 8.360 nan 0.000 0.427 133 T N 2.143 116.690 114.554 -0.012 0.000 2.791 133 T HA 0.427 4.777 4.350 0.001 0.000 0.288 133 T C -0.652 174.048 174.700 -0.000 0.000 0.999 133 T CA -0.673 61.417 62.100 -0.015 0.000 0.952 133 T CB 0.674 69.528 68.868 -0.022 0.000 0.938 133 T HN 0.275 nan 8.240 nan 0.000 0.444 134 K N 2.756 123.155 120.400 -0.000 0.000 2.571 134 K HA 0.306 4.627 4.320 0.001 0.000 0.252 134 K C -0.662 175.934 176.600 -0.006 0.000 0.956 134 K CA -0.758 55.532 56.287 0.006 0.000 0.822 134 K CB 1.675 34.192 32.500 0.029 0.000 1.286 134 K HN 0.457 nan 8.250 nan 0.000 0.439 135 R N 3.716 124.209 120.500 -0.012 0.000 2.538 135 R HA 0.068 4.408 4.340 0.001 0.000 0.282 135 R C -2.138 174.146 176.300 -0.027 0.000 1.009 135 R CA -1.180 54.907 56.100 -0.022 0.000 1.063 135 R CB -0.043 30.241 30.300 -0.026 0.000 0.945 135 R HN 0.397 nan 8.270 nan 0.000 0.414 136 P HA -0.081 nan 4.420 nan 0.000 0.267 136 P C -0.874 176.392 177.300 -0.056 0.000 1.201 136 P CA 0.459 63.539 63.100 -0.034 0.000 0.775 136 P CB 0.551 32.223 31.700 -0.047 0.000 0.854 137 E N 0.894 121.070 120.200 -0.039 0.000 2.238 137 E HA 0.612 4.962 4.350 0.001 0.000 0.267 137 E C -0.892 175.616 176.600 -0.154 0.000 0.887 137 E CA -0.685 55.635 56.400 -0.133 0.000 0.769 137 E CB 1.475 31.152 29.700 -0.039 0.000 1.187 137 E HN 0.256 nan 8.360 nan 0.000 0.416 138 L N 2.762 123.763 121.223 -0.369 0.000 2.409 138 L HA 0.491 4.832 4.340 0.001 0.000 0.272 138 L C -1.423 175.185 176.870 -0.437 0.000 0.980 138 L CA -0.787 53.914 54.840 -0.232 0.000 0.826 138 L CB 1.033 42.993 42.059 -0.165 0.000 1.268 138 L HN 0.538 nan 8.230 nan 0.000 0.407 139 Y N 1.831 122.131 120.300 -0.000 0.000 2.429 139 Y HA 0.588 5.139 4.550 0.002 0.000 0.342 139 Y C -0.109 175.775 175.900 -0.028 0.000 1.004 139 Y CA -0.725 57.366 58.100 -0.015 0.000 1.075 139 Y CB 2.085 40.554 38.460 0.014 0.000 1.214 139 Y HN 0.418 nan 8.280 nan 0.000 0.455 140 R N 3.545 124.093 120.500 0.079 0.000 2.393 140 R HA 0.633 4.974 4.340 0.001 0.000 0.315 140 R C -2.000 174.299 176.300 -0.002 0.000 0.952 140 R CA -0.703 55.400 56.100 0.005 0.000 0.842 140 R CB 0.616 30.889 30.300 -0.045 0.000 1.163 140 R HN 0.719 nan 8.270 nan 0.000 0.450 141 I N 3.608 124.163 120.570 -0.026 0.000 2.378 141 I HA 0.266 4.437 4.170 0.001 0.000 0.291 141 I C 0.547 176.617 176.117 -0.079 0.000 0.992 141 I CA -0.336 60.940 61.300 -0.039 0.000 1.154 141 I CB 2.025 40.024 38.000 -0.002 0.000 1.315 141 I HN 0.612 nan 8.210 nan 0.000 0.448 142 T N 1.356 115.829 114.554 -0.134 0.000 2.936 142 T HA 0.317 4.668 4.350 0.001 0.000 0.282 142 T C 1.221 175.801 174.700 -0.199 0.000 1.003 142 T CA -0.475 61.504 62.100 -0.202 0.000 1.005 142 T CB 0.591 69.222 68.868 -0.395 0.000 1.097 142 T HN 0.597 nan 8.240 nan 0.000 0.532 143 Y N 0.689 120.982 120.300 -0.010 0.000 2.228 143 Y HA -0.177 4.374 4.550 0.001 0.000 0.285 143 Y C 1.711 177.593 175.900 -0.031 0.000 1.178 143 Y CA 1.642 59.774 58.100 0.054 0.000 1.202 143 Y CB -1.093 37.452 38.460 0.141 0.000 0.974 143 Y HN 0.684 nan 8.280 nan 0.000 0.527 144 D N -0.760 119.288 120.400 -0.588 0.000 2.339 144 D HA 0.156 4.796 4.640 0.001 0.000 0.217 144 D C 1.715 177.783 176.300 -0.387 0.000 1.050 144 D CA 0.634 54.164 54.000 -0.783 0.000 0.856 144 D CB 0.068 40.112 40.800 -1.260 0.000 0.922 144 D HN 0.589 nan 8.370 nan 0.000 0.518 145 G N -0.020 108.632 108.800 -0.246 0.000 2.144 145 G HA2 -0.235 3.726 3.960 0.001 0.000 0.218 145 G HA3 -0.235 3.726 3.960 0.001 0.000 0.218 145 G C 0.115 174.926 174.900 -0.148 0.000 0.988 145 G CA 0.086 45.103 45.100 -0.138 0.000 0.659 145 G HN 0.363 nan 8.290 nan 0.000 0.522 146 S N 0.061 115.633 115.700 -0.214 0.000 2.548 146 S HA 0.600 5.070 4.470 0.001 0.000 0.277 146 S C 0.223 174.755 174.600 -0.113 0.000 1.315 146 S CA -0.059 58.038 58.200 -0.171 0.000 1.050 146 S CB 1.466 64.534 63.200 -0.220 0.000 0.918 146 S HN 0.677 nan 8.310 nan 0.000 0.497 147 I N 2.632 123.161 120.570 -0.067 0.000 2.433 147 I HA 0.694 4.865 4.170 0.001 0.000 0.292 147 I C -0.685 175.430 176.117 -0.004 0.000 1.001 147 I CA -0.739 60.552 61.300 -0.015 0.000 1.119 147 I CB 1.158 39.164 38.000 0.010 0.000 1.289 147 I HN 0.658 nan 8.210 nan 0.000 0.438 148 A N 5.750 128.573 122.820 0.006 0.000 2.330 148 A HA 0.441 4.762 4.320 0.001 0.000 0.313 148 A C -1.231 176.328 177.584 -0.042 0.000 1.124 148 A CA -0.609 51.409 52.037 -0.031 0.000 0.774 148 A CB 1.183 20.139 19.000 -0.074 0.000 1.198 148 A HN 0.707 nan 8.150 nan 0.000 0.465 149 D N 2.211 122.557 120.400 -0.090 0.000 2.313 149 D HA 0.309 4.949 4.640 0.001 0.000 0.239 149 D C -0.529 175.605 176.300 -0.277 0.000 1.142 149 D CA 0.194 54.046 54.000 -0.245 0.000 0.847 149 D CB 0.806 41.501 40.800 -0.174 0.000 1.082 149 D HN 0.385 nan 8.370 nan 0.000 0.480 150 E N 4.007 123.998 120.200 -0.347 0.000 2.195 150 E HA 0.284 4.635 4.350 0.001 0.000 0.271 150 E C -1.673 174.697 176.600 -0.383 0.000 0.923 150 E CA -1.759 54.435 56.400 -0.344 0.000 0.790 150 E CB 2.232 31.728 29.700 -0.339 0.000 1.155 150 E HN 0.355 nan 8.360 nan 0.000 0.402 151 P HA 0.124 nan 4.420 nan 0.000 0.238 151 P C 0.412 177.357 177.300 -0.590 0.000 1.183 151 P CA 0.810 63.601 63.100 -0.515 0.000 0.813 151 P CB 0.865 32.209 31.700 -0.594 0.000 0.944 152 H N -0.847 118.025 119.070 -0.330 0.000 2.274 152 H HA 0.295 4.852 4.556 0.001 0.000 0.271 152 H C 0.438 175.561 175.328 -0.342 0.000 0.945 152 H CA 0.035 55.853 56.048 -0.383 0.000 1.200 152 H CB 0.210 29.582 29.762 -0.650 0.000 1.456 152 H HN 0.067 nan 8.280 nan 0.000 0.536 153 F N -0.796 118.988 119.950 -0.277 0.000 2.643 153 F HA 0.717 5.245 4.527 0.002 0.000 0.314 153 F C -1.619 174.107 175.800 -0.124 0.000 1.096 153 F CA -1.463 56.421 58.000 -0.193 0.000 0.953 153 F CB 1.325 40.196 39.000 -0.215 0.000 1.345 153 F HN -0.282 nan 8.300 nan 0.000 0.468 154 V N 2.096 122.065 119.914 0.091 0.000 2.709 154 V HA 0.702 4.823 4.120 0.001 0.000 0.308 154 V C -1.107 175.070 176.094 0.139 0.000 1.062 154 V CA -0.811 61.510 62.300 0.035 0.000 0.901 154 V CB 1.913 33.735 31.823 -0.001 0.000 1.003 154 V HN 0.810 nan 8.190 nan 0.000 0.425 155 V N 5.700 125.685 119.914 0.118 0.000 2.531 155 V HA 0.635 4.755 4.120 0.001 0.000 0.301 155 V C -0.388 175.737 176.094 0.051 0.000 1.034 155 V CA -0.320 62.043 62.300 0.106 0.000 0.865 155 V CB 1.853 33.757 31.823 0.135 0.000 0.995 155 V HN 0.885 nan 8.190 nan 0.000 0.424 156 M N 2.980 122.598 119.600 0.030 0.000 2.501 156 M HA 0.771 5.252 4.480 0.001 0.000 0.293 156 M C 0.207 176.512 176.300 0.008 0.000 1.192 156 M CA -0.379 54.924 55.300 0.006 0.000 0.886 156 M CB 2.419 34.996 32.600 -0.038 0.000 1.710 156 M HN 0.915 nan 8.290 nan 0.000 0.457 157 G N 1.022 109.834 108.800 0.019 0.000 2.728 157 G HA2 0.291 4.252 3.960 0.001 0.000 0.686 157 G HA3 0.291 4.252 3.960 0.001 0.000 0.686 157 G C 0.139 175.060 174.900 0.035 0.000 1.337 157 G CA -0.073 45.044 45.100 0.029 0.000 0.861 157 G HN 1.647 nan 8.290 nan 0.000 0.597 158 G N 0.176 109.000 108.800 0.039 0.000 2.547 158 G HA2 0.113 4.074 3.960 0.001 0.000 0.271 158 G HA3 0.113 4.074 3.960 0.001 0.000 0.271 158 G C 0.543 175.464 174.900 0.034 0.000 1.209 158 G CA 0.789 45.910 45.100 0.035 0.000 0.959 158 G HN 2.249 nan 8.290 nan 0.000 0.563 159 T N 1.523 116.095 114.554 0.029 0.000 3.579 159 T HA 0.444 4.795 4.350 0.001 0.000 0.328 159 T C 1.894 176.612 174.700 0.030 0.000 1.481 159 T CA 1.036 63.153 62.100 0.028 0.000 1.144 159 T CB 0.141 69.023 68.868 0.023 0.000 1.205 159 T HN 1.199 nan 8.240 nan 0.000 0.812 160 T N 0.023 114.599 114.554 0.037 0.000 2.788 160 T HA -0.160 4.190 4.350 0.001 0.000 0.268 160 T C 1.633 176.360 174.700 0.046 0.000 1.044 160 T CA 0.963 63.089 62.100 0.044 0.000 1.139 160 T CB -0.128 68.769 68.868 0.048 0.000 0.867 160 T HN 0.364 nan 8.240 nan 0.000 0.454 161 E N 2.390 122.613 120.200 0.039 0.000 2.058 161 E HA -0.005 4.346 4.350 0.001 0.000 0.194 161 E C -0.290 176.329 176.600 0.032 0.000 0.997 161 E CA 1.528 57.951 56.400 0.039 0.000 0.801 161 E CB -1.424 28.295 29.700 0.031 0.000 0.746 161 E HN 0.480 nan 8.360 nan 0.000 0.450 162 P HA -0.094 nan 4.420 nan 0.000 0.216 162 P C 1.153 178.456 177.300 0.005 0.000 1.153 162 P CA 1.044 64.152 63.100 0.012 0.000 0.848 162 P CB 0.044 31.750 31.700 0.010 0.000 0.787 163 I N -0.459 120.118 120.570 0.011 0.000 2.226 163 I HA -0.263 3.908 4.170 0.001 0.000 0.245 163 I C 2.356 178.462 176.117 -0.019 0.000 1.100 163 I CA 1.592 62.890 61.300 -0.003 0.000 1.374 163 I CB -0.851 37.156 38.000 0.011 0.000 1.057 163 I HN -0.094 nan 8.210 nan 0.000 0.413 164 A N 0.854 123.693 122.820 0.032 0.000 1.902 164 A HA -0.205 4.115 4.320 0.001 0.000 0.217 164 A C 2.069 179.667 177.584 0.023 0.000 1.181 164 A CA 1.900 53.989 52.037 0.086 0.000 0.623 164 A CB -0.635 18.474 19.000 0.181 0.000 0.818 164 A HN 0.401 nan 8.150 nan 0.000 0.443 165 N N 0.545 119.257 118.700 0.020 0.000 2.120 165 N HA -0.091 4.649 4.740 0.001 0.000 0.188 165 N C 1.878 177.364 175.510 -0.040 0.000 1.024 165 N CA 1.593 54.648 53.050 0.008 0.000 0.852 165 N CB -0.631 37.864 38.487 0.013 0.000 1.003 165 N HN 0.459 nan 8.380 nan 0.000 0.424 166 A N 1.032 123.817 122.820 -0.059 0.000 1.902 166 A HA -0.065 4.255 4.320 0.001 0.000 0.217 166 A C 2.393 179.892 177.584 -0.142 0.000 1.181 166 A CA 0.960 52.950 52.037 -0.078 0.000 0.623 166 A CB -0.784 18.177 19.000 -0.066 0.000 0.818 166 A HN 0.227 nan 8.150 nan 0.000 0.443 167 L N -0.799 120.270 121.223 -0.256 0.000 2.046 167 L HA -0.188 4.152 4.340 0.001 0.000 0.208 167 L C 2.655 179.253 176.870 -0.453 0.000 1.077 167 L CA 1.880 56.434 54.840 -0.477 0.000 0.747 167 L CB -0.294 41.178 42.059 -0.978 0.000 0.896 167 L HN 0.445 nan 8.230 nan 0.000 0.432 168 K N 0.016 120.223 120.400 -0.321 0.000 2.057 168 K HA -0.268 4.053 4.320 0.001 0.000 0.207 168 K C 2.080 178.680 176.600 0.001 0.000 1.049 168 K CA 1.852 58.118 56.287 -0.035 0.000 0.931 168 K CB -0.042 32.530 32.500 0.120 0.000 0.714 168 K HN 0.327 nan 8.250 nan 0.000 0.440 169 E N -0.234 119.950 120.200 -0.027 0.000 2.047 169 E HA -0.160 4.191 4.350 0.001 0.000 0.191 169 E C 1.935 178.519 176.600 -0.027 0.000 0.987 169 E CA 1.272 57.662 56.400 -0.016 0.000 0.799 169 E CB -0.079 29.608 29.700 -0.021 0.000 0.752 169 E HN 0.146 nan 8.360 nan 0.000 0.449 170 S N -0.672 114.993 115.700 -0.057 0.000 2.383 170 S HA -0.132 4.339 4.470 0.001 0.000 0.227 170 S C 0.420 174.990 174.600 -0.050 0.000 1.026 170 S CA 0.211 58.373 58.200 -0.063 0.000 0.981 170 S CB -0.348 62.801 63.200 -0.085 0.000 0.818 170 S HN 0.423 nan 8.310 nan 0.000 0.472 171 Y N 1.954 122.150 120.300 -0.174 0.000 2.526 171 Y HA 0.398 4.948 4.550 0.001 0.000 0.330 171 Y C -0.134 175.705 175.900 -0.102 0.000 1.156 171 Y CA -0.181 57.832 58.100 -0.145 0.000 1.419 171 Y CB 0.210 38.569 38.460 -0.169 0.000 1.250 171 Y HN 0.159 nan 8.280 nan 0.000 0.540 172 A N 6.403 128.767 122.820 -0.761 0.000 2.356 172 A HA 0.376 4.697 4.320 0.001 0.000 0.310 172 A C -0.786 176.352 177.584 -0.744 0.000 1.075 172 A CA -0.913 50.796 52.037 -0.547 0.000 0.746 172 A CB 0.731 19.560 19.000 -0.285 0.000 1.221 172 A HN 0.826 nan 8.150 nan 0.000 0.443 173 E N 1.069 121.047 120.200 -0.371 0.000 2.413 173 E HA 0.042 4.393 4.350 0.001 0.000 0.263 173 E C -0.238 176.302 176.600 -0.099 0.000 1.015 173 E CA 0.410 56.736 56.400 -0.124 0.000 0.916 173 E CB 0.100 29.846 29.700 0.077 0.000 0.947 173 E HN 0.740 nan 8.360 nan 0.000 0.440 174 N N -0.128 118.559 118.700 -0.023 0.000 2.735 174 N HA -0.237 4.504 4.740 0.001 0.000 0.248 174 N C -0.760 174.742 175.510 -0.013 0.000 1.083 174 N CA 0.201 53.249 53.050 -0.004 0.000 0.703 174 N CB -0.760 37.727 38.487 0.000 0.000 1.005 174 N HN 0.521 nan 8.380 nan 0.000 0.550 175 A N 0.035 122.831 122.820 -0.041 0.000 2.346 175 A HA 0.561 4.881 4.320 0.001 0.000 0.252 175 A C 0.869 178.489 177.584 0.059 0.000 1.089 175 A CA 0.188 52.201 52.037 -0.040 0.000 0.797 175 A CB 0.680 19.605 19.000 -0.125 0.000 1.047 175 A HN 0.324 nan 8.150 nan 0.000 0.494 176 S N -0.682 115.026 115.700 0.012 0.000 2.600 176 S HA 0.193 4.663 4.470 0.001 0.000 0.265 176 S C 1.174 175.735 174.600 -0.065 0.000 1.325 176 S CA -0.076 58.138 58.200 0.023 0.000 1.002 176 S CB 0.342 63.534 63.200 -0.013 0.000 0.921 176 S HN 1.090 nan 8.310 nan 0.000 0.554 177 L N 3.938 125.090 121.223 -0.118 0.000 2.046 177 L HA -0.007 4.334 4.340 0.001 0.000 0.208 177 L C 2.392 179.105 176.870 -0.261 0.000 1.077 177 L CA 2.534 57.138 54.840 -0.393 0.000 0.747 177 L CB -1.466 40.424 42.059 -0.282 0.000 0.896 177 L HN 0.918 nan 8.230 nan 0.000 0.432 178 T N -0.822 113.647 114.554 -0.141 0.000 2.777 178 T HA -0.138 4.212 4.350 0.001 0.000 0.266 178 T C 1.501 176.141 174.700 -0.101 0.000 1.040 178 T CA 1.386 63.423 62.100 -0.105 0.000 1.141 178 T CB -0.452 68.376 68.868 -0.067 0.000 0.868 178 T HN 0.370 nan 8.240 nan 0.000 0.444 179 D N 1.632 121.975 120.400 -0.095 0.000 2.117 179 D HA 0.010 4.651 4.640 0.001 0.000 0.197 179 D C 2.427 178.665 176.300 -0.103 0.000 0.987 179 D CA 1.257 55.204 54.000 -0.088 0.000 0.829 179 D CB -0.540 40.212 40.800 -0.080 0.000 0.961 179 D HN 0.425 nan 8.370 nan 0.000 0.460 180 A N 0.811 123.552 122.820 -0.132 0.000 1.902 180 A HA -0.136 4.185 4.320 0.001 0.000 0.217 180 A C 2.179 179.695 177.584 -0.114 0.000 1.181 180 A CA 1.005 52.966 52.037 -0.127 0.000 0.623 180 A CB -0.714 18.183 19.000 -0.172 0.000 0.818 180 A HN 0.233 nan 8.150 nan 0.000 0.443 181 L N -0.230 120.909 121.223 -0.140 0.000 2.017 181 L HA -0.119 4.222 4.340 0.001 0.000 0.208 181 L C 2.463 179.293 176.870 -0.067 0.000 1.073 181 L CA 1.940 56.719 54.840 -0.101 0.000 0.745 181 L CB -0.514 41.481 42.059 -0.107 0.000 0.894 181 L HN 0.332 nan 8.230 nan 0.000 0.432 182 R N -0.540 119.920 120.500 -0.067 0.000 2.081 182 R HA -0.110 4.231 4.340 0.001 0.000 0.235 182 R C 2.304 178.573 176.300 -0.051 0.000 1.131 182 R CA 1.887 57.956 56.100 -0.052 0.000 0.960 182 R CB -0.516 29.754 30.300 -0.051 0.000 0.856 182 R HN 0.409 nan 8.270 nan 0.000 0.436 183 I N 0.411 120.945 120.570 -0.060 0.000 2.361 183 I HA -0.272 3.899 4.170 0.001 0.000 0.251 183 I C 2.465 178.549 176.117 -0.055 0.000 1.133 183 I CA 1.224 62.487 61.300 -0.062 0.000 1.413 183 I CB -0.242 37.715 38.000 -0.072 0.000 1.073 183 I HN 0.219 nan 8.210 nan 0.000 0.424 184 A N 0.047 122.841 122.820 -0.043 0.000 1.903 184 A HA -0.056 4.265 4.320 0.001 0.000 0.213 184 A C 2.340 179.910 177.584 -0.023 0.000 1.185 184 A CA 0.960 52.980 52.037 -0.029 0.000 0.628 184 A CB -0.710 18.284 19.000 -0.011 0.000 0.830 184 A HN 0.189 nan 8.150 nan 0.000 0.446 185 V N 0.069 119.969 119.914 -0.023 0.000 2.515 185 V HA -0.191 3.930 4.120 0.001 0.000 0.250 185 V C 2.940 179.022 176.094 -0.019 0.000 1.058 185 V CA 1.752 64.043 62.300 -0.016 0.000 1.064 185 V CB -1.040 30.773 31.823 -0.017 0.000 0.675 185 V HN 0.584 nan 8.190 nan 0.000 0.461 186 A N 0.027 122.830 122.820 -0.028 0.000 1.929 186 A HA 0.044 4.365 4.320 0.001 0.000 0.216 186 A C 2.373 179.938 177.584 -0.032 0.000 1.176 186 A CA 1.614 53.633 52.037 -0.030 0.000 0.628 186 A CB -0.580 18.398 19.000 -0.036 0.000 0.816 186 A HN 0.532 nan 8.150 nan 0.000 0.444 187 A N -0.733 122.062 122.820 -0.042 0.000 2.014 187 A HA 0.120 4.441 4.320 0.001 0.000 0.218 187 A C 2.064 179.630 177.584 -0.028 0.000 1.163 187 A CA 1.156 53.163 52.037 -0.049 0.000 0.652 187 A CB -0.420 18.531 19.000 -0.082 0.000 0.808 187 A HN 0.444 nan 8.150 nan 0.000 0.449 188 L N -1.204 120.009 121.223 -0.017 0.000 2.240 188 L HA -0.024 4.317 4.340 0.001 0.000 0.211 188 L C 2.675 179.545 176.870 -0.001 0.000 1.106 188 L CA 0.567 55.405 54.840 -0.003 0.000 0.793 188 L CB -0.183 41.880 42.059 0.006 0.000 0.927 188 L HN 0.294 nan 8.230 nan 0.000 0.446 189 R N -0.428 120.068 120.500 -0.006 0.000 2.148 189 R HA -0.040 4.300 4.340 0.001 0.000 0.223 189 R C 2.103 178.401 176.300 -0.005 0.000 1.088 189 R CA 1.048 57.145 56.100 -0.005 0.000 0.985 189 R CB -0.240 30.056 30.300 -0.008 0.000 0.880 189 R HN 0.302 nan 8.270 nan 0.000 0.451 190 A N 0.138 122.953 122.820 -0.008 0.000 2.168 190 A HA -0.003 4.318 4.320 0.001 0.000 0.215 190 A C 1.875 179.458 177.584 -0.001 0.000 1.152 190 A CA 1.439 53.471 52.037 -0.007 0.000 0.716 190 A CB -0.145 18.847 19.000 -0.014 0.000 0.794 190 A HN 0.401 nan 8.150 nan 0.000 0.465 191 G N -1.913 106.888 108.800 0.003 0.000 3.159 191 G HA2 0.383 4.343 3.960 0.001 0.000 0.232 191 G HA3 0.383 4.343 3.960 0.001 0.000 0.232 191 G C 0.459 175.366 174.900 0.011 0.000 1.116 191 G CA 0.797 45.902 45.100 0.009 0.000 0.767 191 G HN 0.406 nan 8.290 nan 0.000 0.547 206 A N 1.987 124.814 122.820 0.011 0.000 1.902 206 A HA -0.061 4.260 4.320 0.001 0.000 0.217 206 A C 2.247 179.841 177.584 0.015 0.000 1.181 206 A CA 2.882 54.926 52.037 0.012 0.000 0.623 206 A CB -0.848 18.157 19.000 0.008 0.000 0.818 206 A HN 0.877 nan 8.150 nan 0.000 0.443 207 S N -0.582 115.127 115.700 0.015 0.000 2.383 207 S HA 0.046 4.517 4.470 0.001 0.000 0.227 207 S C 0.599 175.215 174.600 0.028 0.000 1.026 207 S CA 0.400 58.612 58.200 0.019 0.000 0.981 207 S CB -0.399 62.810 63.200 0.016 0.000 0.818 207 S HN 0.276 nan 8.310 nan 0.000 0.472 208 L N 1.832 123.072 121.223 0.028 0.000 2.439 208 L HA 0.451 4.792 4.340 0.001 0.000 0.261 208 L C 0.274 177.172 176.870 0.047 0.000 1.153 208 L CA -0.120 54.742 54.840 0.036 0.000 0.808 208 L CB 0.267 42.343 42.059 0.029 0.000 1.126 208 L HN 0.226 nan 8.230 nan 0.000 0.460 209 E N 1.282 121.519 120.200 0.062 0.000 2.220 209 E HA 0.555 4.905 4.350 0.001 0.000 0.256 209 E C -1.809 174.844 176.600 0.088 0.000 0.881 209 E CA -0.404 56.042 56.400 0.078 0.000 0.766 209 E CB 1.463 31.221 29.700 0.097 0.000 1.187 209 E HN 0.344 nan 8.360 nan 0.000 0.419 210 V N 2.265 122.224 119.914 0.075 0.000 2.715 210 V HA 0.947 5.068 4.120 0.001 0.000 0.310 210 V C -0.338 175.794 176.094 0.063 0.000 1.054 210 V CA -0.514 61.832 62.300 0.077 0.000 0.928 210 V CB 1.562 33.407 31.823 0.037 0.000 1.007 210 V HN 0.819 nan 8.190 nan 0.000 0.437 211 A N 2.712 125.587 122.820 0.092 0.000 2.605 211 A HA 0.896 5.217 4.320 0.001 0.000 0.294 211 A C -1.143 176.486 177.584 0.075 0.000 1.062 211 A CA -0.332 51.686 52.037 -0.031 0.000 0.682 211 A CB 1.889 20.798 19.000 -0.152 0.000 1.278 211 A HN 1.627 nan 8.150 nan 0.000 0.410 212 V N -1.309 118.562 119.914 -0.072 0.000 3.074 212 V HA 0.805 4.926 4.120 0.001 0.000 0.314 212 V C -0.618 175.524 176.094 0.080 0.000 1.117 212 V CA -0.900 61.447 62.300 0.078 0.000 1.014 212 V CB 1.867 33.769 31.823 0.130 0.000 1.057 212 V HN 0.806 nan 8.190 nan 0.000 0.438 213 L N 2.156 123.484 121.223 0.174 0.000 2.335 213 L HA 0.433 4.774 4.340 0.001 0.000 0.268 213 L C -0.470 176.460 176.870 0.101 0.000 1.037 213 L CA -0.214 54.745 54.840 0.199 0.000 0.895 213 L CB 0.866 43.067 42.059 0.237 0.000 1.266 213 L HN 0.787 nan 8.230 nan 0.000 0.439 214 D N 2.522 122.980 120.400 0.097 0.000 2.359 214 D HA 0.143 4.784 4.640 0.001 0.000 0.250 214 D C 1.074 177.412 176.300 0.063 0.000 1.264 214 D CA 0.006 54.051 54.000 0.075 0.000 0.911 214 D CB 1.696 42.549 40.800 0.088 0.000 1.056 214 D HN 0.539 nan 8.370 nan 0.000 0.499 215 A N 4.375 127.201 122.820 0.011 0.000 2.178 215 A HA -0.182 4.138 4.320 0.001 0.000 0.218 215 A C 1.968 179.608 177.584 0.094 0.000 1.157 215 A CA 0.743 52.797 52.037 0.027 0.000 0.689 215 A CB -0.423 18.553 19.000 -0.040 0.000 0.787 215 A HN 0.714 nan 8.150 nan 0.000 0.465 216 N N -0.332 118.431 118.700 0.106 0.000 2.216 216 N HA -0.059 4.681 4.740 0.001 0.000 0.183 216 N C 0.367 176.062 175.510 0.308 0.000 1.017 216 N CA 0.138 53.301 53.050 0.188 0.000 0.861 216 N CB 0.037 38.600 38.487 0.127 0.000 0.986 216 N HN 0.497 nan 8.380 nan 0.000 0.428 217 R N 0.958 121.564 120.500 0.177 0.000 2.623 217 R HA 0.026 4.366 4.340 0.001 0.000 0.271 217 R C -1.600 174.721 176.300 0.035 0.000 1.043 217 R CA -1.206 54.944 56.100 0.084 0.000 1.083 217 R CB 0.339 30.676 30.300 0.062 0.000 0.974 217 R HN 0.159 nan 8.270 nan 0.000 0.436 218 P HA -0.140 nan 4.420 nan 0.000 0.215 218 P C 0.760 178.012 177.300 -0.079 0.000 1.157 218 P CA 1.378 64.237 63.100 -0.401 0.000 0.863 218 P CB 0.256 31.710 31.700 -0.409 0.000 0.787 219 R N -2.071 118.414 120.500 -0.024 0.000 2.493 219 R HA 0.231 4.572 4.340 0.001 0.000 0.177 219 R C 0.353 176.678 176.300 0.041 0.000 0.861 219 R CA -0.055 56.063 56.100 0.031 0.000 1.083 219 R CB 0.665 30.968 30.300 0.004 0.000 1.328 219 R HN -0.089 nan 8.270 nan 0.000 0.615 220 R N 0.780 121.299 120.500 0.032 0.000 2.204 220 R HA 0.319 4.660 4.340 0.001 0.000 0.341 220 R C 0.345 176.707 176.300 0.103 0.000 1.035 220 R CA 0.101 56.237 56.100 0.061 0.000 0.887 220 R CB 1.678 32.011 30.300 0.054 0.000 1.114 220 R HN 0.293 nan 8.270 nan 0.000 0.473 221 A N 4.550 127.451 122.820 0.134 0.000 1.929 221 A HA -0.101 4.219 4.320 0.001 0.000 0.216 221 A C 0.614 178.317 177.584 0.198 0.000 1.176 221 A CA 0.531 52.659 52.037 0.152 0.000 0.628 221 A CB -0.126 18.962 19.000 0.147 0.000 0.816 221 A HN 0.636 nan 8.150 nan 0.000 0.444 222 F N 1.422 121.439 119.950 0.112 0.000 2.578 222 F HA 0.348 4.876 4.527 0.002 0.000 0.376 222 F C 0.727 176.595 175.800 0.113 0.000 1.085 222 F CA 0.521 58.604 58.000 0.138 0.000 1.260 222 F CB 0.329 39.407 39.000 0.130 0.000 1.095 222 F HN 0.122 nan 8.300 nan 0.000 0.573 223 R N 5.265 125.480 120.500 -0.476 0.000 2.668 223 R HA 0.443 4.784 4.340 0.001 0.000 0.272 223 R C -1.081 174.952 176.300 -0.445 0.000 1.019 223 R CA -1.169 54.761 56.100 -0.284 0.000 0.894 223 R CB 2.421 32.661 30.300 -0.100 0.000 1.228 223 R HN 0.622 nan 8.270 nan 0.000 0.460 224 R N 1.920 122.295 120.500 -0.208 0.000 2.460 224 R HA 0.481 4.822 4.340 0.001 0.000 0.303 224 R C -0.381 175.888 176.300 -0.053 0.000 0.968 224 R CA -0.679 55.346 56.100 -0.126 0.000 0.889 224 R CB 1.469 31.770 30.300 0.003 0.000 1.123 224 R HN 0.416 nan 8.270 nan 0.000 0.455 225 I N 1.770 122.318 120.570 -0.036 0.000 2.307 225 I HA 0.193 4.364 4.170 0.001 0.000 0.289 225 I C 0.286 176.404 176.117 0.001 0.000 1.021 225 I CA -0.037 61.253 61.300 -0.017 0.000 1.224 225 I CB 1.758 39.744 38.000 -0.024 0.000 1.376 225 I HN 0.473 nan 8.210 nan 0.000 0.470 226 T N 3.619 118.177 114.554 0.006 0.000 2.916 226 T HA 0.675 5.026 4.350 0.001 0.000 0.292 226 T C 0.726 175.433 174.700 0.011 0.000 1.055 226 T CA 0.479 62.588 62.100 0.015 0.000 1.009 226 T CB 1.469 70.351 68.868 0.024 0.000 1.118 226 T HN 0.910 nan 8.240 nan 0.000 0.497 227 G N 2.662 111.469 108.800 0.013 0.000 2.698 227 G HA2 -0.388 3.573 3.960 0.001 0.000 0.337 227 G HA3 -0.388 3.573 3.960 0.001 0.000 0.337 227 G C 1.518 176.422 174.900 0.005 0.000 1.286 227 G CA 2.194 47.300 45.100 0.010 0.000 1.000 227 G HN 1.802 nan 8.290 nan 0.000 0.547 228 S N 0.437 116.140 115.700 0.005 0.000 2.370 228 S HA 0.062 4.532 4.470 0.001 0.000 0.226 228 S C 2.666 177.266 174.600 0.000 0.000 1.033 228 S CA 2.624 60.826 58.200 0.002 0.000 1.011 228 S CB -0.776 62.425 63.200 0.003 0.000 0.852 228 S HN 1.967 nan 8.310 nan 0.000 0.457 229 A N 1.136 123.956 122.820 0.001 0.000 2.015 229 A HA 0.186 4.507 4.320 0.001 0.000 0.219 229 A C 2.162 179.742 177.584 -0.007 0.000 1.163 229 A CA 1.281 53.316 52.037 -0.002 0.000 0.646 229 A CB -0.599 18.400 19.000 -0.001 0.000 0.806 229 A HN 0.491 nan 8.150 nan 0.000 0.448 230 L N -0.915 120.305 121.223 -0.006 0.000 2.162 230 L HA 0.006 4.346 4.340 0.001 0.000 0.205 230 L C 2.301 179.165 176.870 -0.011 0.000 1.086 230 L CA 2.203 57.037 54.840 -0.009 0.000 0.778 230 L CB -0.701 41.356 42.059 -0.003 0.000 0.928 230 L HN 0.406 nan 8.230 nan 0.000 0.446 231 Q N -0.102 119.694 119.800 -0.006 0.000 2.181 231 Q HA -0.176 4.165 4.340 0.001 0.000 0.205 231 Q C 2.135 178.129 176.000 -0.010 0.000 0.980 231 Q CA 2.007 57.806 55.803 -0.007 0.000 0.862 231 Q CB -0.340 28.395 28.738 -0.004 0.000 0.905 231 Q HN 0.625 nan 8.270 nan 0.000 0.429 232 A N -0.083 122.730 122.820 -0.011 0.000 1.858 232 A HA -0.155 4.166 4.320 0.001 0.000 0.216 232 A C 1.948 179.521 177.584 -0.018 0.000 1.190 232 A CA 1.581 53.610 52.037 -0.013 0.000 0.617 232 A CB -0.799 18.195 19.000 -0.011 0.000 0.827 232 A HN 0.440 nan 8.150 nan 0.000 0.443 233 L N -0.910 120.298 121.223 -0.024 0.000 2.465 233 L HA 0.030 4.371 4.340 0.001 0.000 0.224 233 L C 0.902 177.751 176.870 -0.035 0.000 1.145 233 L CA -0.273 54.546 54.840 -0.035 0.000 0.834 233 L CB -0.496 41.536 42.059 -0.046 0.000 0.944 233 L HN 0.272 nan 8.230 nan 0.000 0.451 234 L N 0.000 121.207 121.223 -0.026 0.000 2.949 234 L HA 0.000 4.341 4.340 0.001 0.000 0.249 234 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 234 L CB 0.000 42.049 42.059 -0.016 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502