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 3h6f_1_I DATA FIRST_RESID 9 DATA SEQUENCE PEQAMRERSE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 9 P C 0.000 177.310 177.300 0.017 0.000 1.155 9 P CA 0.000 63.104 63.100 0.007 0.000 0.800 9 P CB 0.000 31.706 31.700 0.009 0.000 0.726 10 E N -0.102 120.110 120.200 0.020 0.000 2.389 10 E HA -0.034 4.316 4.350 -0.000 0.000 0.199 10 E C 1.638 178.256 176.600 0.031 0.000 0.978 10 E CA 0.418 56.836 56.400 0.031 0.000 0.912 10 E CB 0.612 30.329 29.700 0.028 0.000 0.907 10 E HN 0.182 nan 8.360 nan 0.000 0.494 11 Q N 0.572 120.383 119.800 0.019 0.000 2.123 11 Q HA 0.018 4.358 4.340 -0.000 0.000 0.199 11 Q C 1.782 177.788 176.000 0.010 0.000 0.966 11 Q CA 1.623 57.435 55.803 0.015 0.000 0.845 11 Q CB -0.132 28.610 28.738 0.008 0.000 0.907 11 Q HN 0.264 nan 8.270 nan 0.000 0.439 12 A N 0.041 122.860 122.820 -0.001 0.000 1.898 12 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 12 A C 2.045 179.610 177.584 -0.031 0.000 1.181 12 A CA 1.520 53.541 52.037 -0.026 0.000 0.620 12 A CB -0.506 18.470 19.000 -0.039 0.000 0.819 12 A HN 0.414 nan 8.150 nan 0.000 0.442 13 M N -1.040 118.568 119.600 0.014 0.000 2.159 13 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 13 M C 2.289 178.677 176.300 0.148 0.000 1.063 13 M CA 1.436 56.790 55.300 0.089 0.000 1.110 13 M CB -0.818 31.861 32.600 0.130 0.000 1.374 13 M HN 0.457 nan 8.290 nan 0.000 0.411 14 R N -0.162 120.395 120.500 0.095 0.000 2.075 14 R HA -0.083 4.257 4.340 -0.000 0.000 0.226 14 R C 1.915 178.259 176.300 0.073 0.000 1.114 14 R CA 1.015 57.173 56.100 0.096 0.000 0.972 14 R CB 0.085 30.424 30.300 0.064 0.000 0.869 14 R HN 0.449 nan 8.270 nan 0.000 0.437 15 E N -0.292 119.929 120.200 0.035 0.000 2.152 15 E HA -0.151 4.199 4.350 -0.000 0.000 0.192 15 E C 2.074 178.673 176.600 -0.002 0.000 0.983 15 E CA 0.773 57.180 56.400 0.011 0.000 0.818 15 E CB 0.131 29.827 29.700 -0.006 0.000 0.758 15 E HN 0.246 nan 8.360 nan 0.000 0.467 16 R N 0.205 120.694 120.500 -0.018 0.000 2.073 16 R HA -0.034 4.306 4.340 -0.000 0.000 0.229 16 R C 2.580 178.933 176.300 0.087 0.000 1.120 16 R CA 1.072 57.134 56.100 -0.064 0.000 0.967 16 R CB -0.265 29.834 30.300 -0.335 0.000 0.862 16 R HN -0.026 nan 8.270 nan 0.000 0.436 17 S N 0.445 116.291 115.700 0.244 0.000 2.399 17 S HA -0.165 4.305 4.470 -0.000 0.000 0.231 17 S C 1.733 176.329 174.600 -0.007 0.000 1.022 17 S CA 1.391 59.770 58.200 0.299 0.000 0.983 17 S CB 0.002 63.448 63.200 0.409 0.000 0.803 17 S HN 0.190 nan 8.310 nan 0.000 0.480 18 E N 0.956 121.165 120.200 0.014 0.000 2.076 18 E HA 0.087 4.437 4.350 -0.000 0.000 0.190 18 E C 1.924 178.486 176.600 -0.063 0.000 0.979 18 E CA 0.601 56.987 56.400 -0.023 0.000 0.807 18 E CB -0.397 29.307 29.700 0.006 0.000 0.761 18 E HN 0.506 nan 8.360 nan 0.000 0.454 19 L N -0.369 120.822 121.223 -0.054 0.000 2.046 19 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 19 L C 2.095 178.912 176.870 -0.089 0.000 1.077 19 L CA 1.548 56.356 54.840 -0.052 0.000 0.747 19 L CB -0.247 41.793 42.059 -0.033 0.000 0.896 19 L HN 0.230 nan 8.230 nan 0.000 0.432 20 A N -0.512 122.203 122.820 -0.174 0.000 1.897 20 A HA -0.202 4.118 4.320 -0.000 0.000 0.215 20 A C 2.401 179.772 177.584 -0.356 0.000 1.181 20 A CA 1.310 53.175 52.037 -0.287 0.000 0.620 20 A CB -0.550 18.153 19.000 -0.495 0.000 0.821 20 A HN 0.405 nan 8.150 nan 0.000 0.443 21 R N 0.009 120.248 120.500 -0.437 0.000 2.096 21 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 21 R C 1.926 178.174 176.300 -0.086 0.000 1.127 21 R CA 1.694 57.656 56.100 -0.229 0.000 0.968 21 R CB -0.184 30.041 30.300 -0.126 0.000 0.861 21 R HN 0.495 nan 8.270 nan 0.000 0.440 22 K N -1.111 119.244 120.400 -0.075 0.000 2.155 22 K HA -0.029 4.291 4.320 -0.000 0.000 0.203 22 K C 1.949 178.537 176.600 -0.019 0.000 1.052 22 K CA 1.127 57.395 56.287 -0.032 0.000 0.948 22 K CB -0.066 32.419 32.500 -0.025 0.000 0.728 22 K HN 0.299 nan 8.250 nan 0.000 0.448 23 G N 1.166 109.949 108.800 -0.028 0.000 2.421 23 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 23 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 23 G C 1.456 176.368 174.900 0.019 0.000 1.143 23 G CA 0.377 45.475 45.100 -0.003 0.000 0.784 23 G HN 0.114 nan 8.290 nan 0.000 0.541 24 I N 1.140 121.718 120.570 0.013 0.000 2.406 24 I HA -0.016 4.154 4.170 -0.000 0.000 0.249 24 I C 3.153 179.292 176.117 0.037 0.000 1.122 24 I CA 0.780 62.105 61.300 0.041 0.000 1.431 24 I CB -0.061 37.971 38.000 0.054 0.000 1.087 24 I HN 0.198 nan 8.210 nan 0.000 0.424 25 A N 0.710 123.543 122.820 0.023 0.000 2.015 25 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 25 A C 2.308 179.906 177.584 0.023 0.000 1.163 25 A CA 1.305 53.356 52.037 0.023 0.000 0.646 25 A CB -0.456 18.553 19.000 0.016 0.000 0.806 25 A HN 0.306 nan 8.150 nan 0.000 0.448 26 R N -0.837 119.677 120.500 0.023 0.000 2.276 26 R HA 0.296 4.636 4.340 -0.000 0.000 0.196 26 R C 0.787 177.108 176.300 0.035 0.000 0.961 26 R CA 0.412 56.527 56.100 0.024 0.000 1.024 26 R CB -0.026 30.286 30.300 0.019 0.000 0.940 26 R HN 0.485 nan 8.270 nan 0.000 0.480 27 A N 0.909 123.757 122.820 0.048 0.000 2.264 27 A HA 0.359 4.679 4.320 -0.000 0.000 0.304 27 A C -0.415 177.203 177.584 0.057 0.000 1.100 27 A CA -0.539 51.538 52.037 0.067 0.000 0.839 27 A CB 0.596 19.656 19.000 0.101 0.000 1.121 27 A HN 0.085 nan 8.150 nan 0.000 0.496 28 K N 0.425 120.864 120.400 0.065 0.000 2.276 28 K HA 0.345 4.664 4.320 -0.000 0.000 0.259 28 K C -0.044 176.580 176.600 0.040 0.000 1.001 28 K CA 0.072 56.388 56.287 0.050 0.000 0.927 28 K CB 0.503 33.035 32.500 0.054 0.000 0.969 28 K HN 0.624 nan 8.250 nan 0.000 0.490 29 S N 0.595 116.312 115.700 0.028 0.000 2.616 29 S HA 0.424 4.894 4.470 -0.000 0.000 0.277 29 S C -0.659 173.950 174.600 0.015 0.000 1.234 29 S CA -0.950 57.261 58.200 0.018 0.000 1.028 29 S CB 1.244 64.453 63.200 0.015 0.000 0.988 29 S HN 0.278 nan 8.310 nan 0.000 0.522 30 V N 2.214 122.132 119.914 0.006 0.000 2.760 30 V HA 0.671 4.791 4.120 -0.000 0.000 0.309 30 V C -0.558 175.553 176.094 0.029 0.000 1.077 30 V CA -0.885 61.423 62.300 0.015 0.000 0.910 30 V CB 1.640 33.451 31.823 -0.021 0.000 1.008 30 V HN 0.761 nan 8.190 nan 0.000 0.424 31 V N 1.141 121.084 119.914 0.048 0.000 2.588 31 V HA 1.040 5.160 4.120 -0.000 0.000 0.304 31 V C -0.200 175.925 176.094 0.051 0.000 1.042 31 V CA -0.593 61.734 62.300 0.045 0.000 0.877 31 V CB 1.638 33.468 31.823 0.013 0.000 0.996 31 V HN 1.360 nan 8.190 nan 0.000 0.425 32 A N 6.223 129.059 122.820 0.028 0.000 2.330 32 A HA 0.965 5.285 4.320 -0.000 0.000 0.313 32 A C -0.944 176.604 177.584 -0.060 0.000 1.124 32 A CA -0.609 51.364 52.037 -0.107 0.000 0.774 32 A CB 1.256 20.187 19.000 -0.114 0.000 1.198 32 A HN 1.974 nan 8.150 nan 0.000 0.465 33 L N -0.019 121.158 121.223 -0.076 0.000 2.434 33 L HA 0.938 5.278 4.340 -0.000 0.000 0.260 33 L C 0.042 176.988 176.870 0.127 0.000 0.983 33 L CA -1.223 53.664 54.840 0.077 0.000 0.820 33 L CB 0.793 42.959 42.059 0.177 0.000 1.361 33 L HN 0.863 nan 8.230 nan 0.000 0.410 34 A N 1.688 124.633 122.820 0.209 0.000 2.462 34 A HA 0.597 4.917 4.320 -0.000 0.000 0.243 34 A C -0.666 177.106 177.584 0.314 0.000 1.076 34 A CA 0.393 52.560 52.037 0.217 0.000 0.773 34 A CB -0.211 18.917 19.000 0.214 0.000 1.010 34 A HN 1.274 nan 8.150 nan 0.000 0.493 35 Y N -1.525 118.814 120.300 0.065 0.000 2.728 35 Y HA 0.620 5.170 4.550 -0.000 0.000 0.330 35 Y C 0.887 176.793 175.900 0.011 0.000 1.234 35 Y CA -0.333 57.781 58.100 0.024 0.000 1.070 35 Y CB 0.827 39.289 38.460 0.004 0.000 1.300 35 Y HN 0.697 nan 8.280 nan 0.000 0.467 36 A N 0.822 123.582 122.820 -0.100 0.000 1.902 36 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 36 A C 1.834 179.140 177.584 -0.464 0.000 1.181 36 A CA 1.912 53.830 52.037 -0.198 0.000 0.623 36 A CB -1.589 17.402 19.000 -0.015 0.000 0.818 36 A HN 1.268 nan 8.150 nan 0.000 0.443 37 G N -2.293 105.885 108.800 -1.036 0.000 3.042 37 G HA2 0.462 4.422 3.960 -0.000 0.000 0.212 37 G HA3 0.462 4.422 3.960 -0.000 0.000 0.212 37 G C 0.686 175.133 174.900 -0.756 0.000 1.166 37 G CA 0.761 45.415 45.100 -0.744 0.000 0.767 37 G HN 1.444 nan 8.290 nan 0.000 0.546 38 G N -1.355 106.856 108.800 -0.982 0.000 2.295 38 G HA2 0.186 4.146 3.960 -0.000 0.000 0.155 38 G HA3 0.186 4.146 3.960 -0.000 0.000 0.155 38 G C -1.459 173.328 174.900 -0.187 0.000 1.307 38 G CA -0.052 44.832 45.100 -0.361 0.000 1.140 38 G HN 0.554 nan 8.290 nan 0.000 0.470 39 V N 0.751 120.720 119.914 0.093 0.000 2.628 39 V HA 0.781 4.901 4.120 -0.000 0.000 0.306 39 V C -0.511 175.631 176.094 0.079 0.000 1.045 39 V CA -0.533 61.818 62.300 0.085 0.000 0.905 39 V CB 1.558 33.330 31.823 -0.086 0.000 0.997 39 V HN 1.078 nan 8.190 nan 0.000 0.436 40 L N 4.349 125.521 121.223 -0.084 0.000 2.346 40 L HA 0.737 5.077 4.340 -0.000 0.000 0.276 40 L C -1.459 175.199 176.870 -0.353 0.000 1.006 40 L CA 0.152 54.893 54.840 -0.165 0.000 0.817 40 L CB 1.520 43.474 42.059 -0.174 0.000 1.272 40 L HN 0.455 nan 8.230 nan 0.000 0.421 41 F N 4.555 124.529 119.950 0.040 0.000 2.444 41 F HA 0.708 5.235 4.527 0.000 0.000 0.342 41 F C -0.325 175.484 175.800 0.016 0.000 1.121 41 F CA -0.755 57.273 58.000 0.046 0.000 0.997 41 F CB 2.096 41.150 39.000 0.090 0.000 1.130 41 F HN 0.150 nan 8.300 nan 0.000 0.454 42 V N 2.826 122.839 119.914 0.165 0.000 2.577 42 V HA 0.861 4.981 4.120 -0.000 0.000 0.303 42 V C -0.595 175.552 176.094 0.088 0.000 1.042 42 V CA -0.795 61.561 62.300 0.094 0.000 0.872 42 V CB 1.527 33.370 31.823 0.033 0.000 0.998 42 V HN 0.909 nan 8.190 nan 0.000 0.423 43 A N 3.104 125.971 122.820 0.079 0.000 2.435 43 A HA 0.767 5.087 4.320 -0.000 0.000 0.304 43 A C -0.553 177.061 177.584 0.050 0.000 1.064 43 A CA -0.645 51.429 52.037 0.061 0.000 0.727 43 A CB 1.553 20.593 19.000 0.066 0.000 1.284 43 A HN 0.820 nan 8.150 nan 0.000 0.415 44 E N 1.283 121.508 120.200 0.042 0.000 1.996 44 E HA 0.277 4.627 4.350 -0.000 0.000 0.280 44 E C -0.994 175.634 176.600 0.048 0.000 1.092 44 E CA -0.120 56.302 56.400 0.037 0.000 0.862 44 E CB 0.186 29.903 29.700 0.029 0.000 1.066 44 E HN 0.505 nan 8.360 nan 0.000 0.396 45 N N 5.509 124.237 118.700 0.047 0.000 2.571 45 N HA 0.204 4.944 4.740 -0.000 0.000 0.286 45 N C -2.197 173.332 175.510 0.033 0.000 1.138 45 N CA -1.568 51.513 53.050 0.052 0.000 0.859 45 N CB 1.599 40.131 38.487 0.076 0.000 1.414 45 N HN 0.209 nan 8.380 nan 0.000 0.529 46 P HA -0.029 nan 4.420 nan 0.000 0.222 46 P C 0.280 177.580 177.300 0.000 0.000 1.153 46 P CA 0.363 63.468 63.100 0.009 0.000 0.798 46 P CB 0.336 32.038 31.700 0.004 0.000 0.796 47 S N 0.026 115.722 115.700 -0.007 0.000 2.564 47 S HA 0.125 4.595 4.470 -0.000 0.000 0.278 47 S C 1.176 175.771 174.600 -0.009 0.000 1.333 47 S CA -0.446 57.738 58.200 -0.026 0.000 1.048 47 S CB 0.528 63.687 63.200 -0.067 0.000 0.900 47 S HN -0.023 nan 8.310 nan 0.000 0.505 48 R N 2.224 122.716 120.500 -0.013 0.000 2.290 48 R HA 0.217 4.557 4.340 -0.000 0.000 0.197 48 R C 1.339 177.641 176.300 0.005 0.000 0.913 48 R CA 0.536 56.639 56.100 0.004 0.000 1.040 48 R CB 0.036 30.337 30.300 0.002 0.000 0.992 48 R HN 0.627 nan 8.270 nan 0.000 0.500 49 S N -0.125 115.562 115.700 -0.022 0.000 2.591 49 S HA 0.232 4.702 4.470 -0.000 0.000 0.235 49 S C 0.301 174.879 174.600 -0.037 0.000 1.074 49 S CA -0.175 58.009 58.200 -0.026 0.000 0.925 49 S CB 0.414 63.584 63.200 -0.050 0.000 0.818 49 S HN 0.109 nan 8.310 nan 0.000 0.535 50 L N 4.012 125.154 121.223 -0.134 0.000 2.363 50 L HA 0.253 4.593 4.340 -0.000 0.000 0.286 50 L C -0.147 176.760 176.870 0.061 0.000 1.106 50 L CA -0.306 54.376 54.840 -0.264 0.000 0.859 50 L CB 0.119 41.730 42.059 -0.747 0.000 1.223 50 L HN 0.194 nan 8.230 nan 0.000 0.446 51 Q N 3.572 123.545 119.800 0.288 0.000 2.288 51 Q HA 0.178 4.518 4.340 -0.000 0.000 0.254 51 Q C 0.160 176.479 176.000 0.532 0.000 0.932 51 Q CA -0.101 55.907 55.803 0.342 0.000 0.902 51 Q CB 1.872 30.774 28.738 0.274 0.000 1.203 51 Q HN 0.546 nan 8.270 nan 0.000 0.415 52 K N 1.159 121.781 120.400 0.369 0.000 2.367 52 K HA 0.293 4.613 4.320 -0.000 0.000 0.195 52 K C 0.369 177.026 176.600 0.095 0.000 1.060 52 K CA 0.342 56.787 56.287 0.264 0.000 1.022 52 K CB 0.752 33.324 32.500 0.119 0.000 0.894 52 K HN 0.455 nan 8.250 nan 0.000 0.540 53 I N 0.352 121.009 120.570 0.145 0.000 2.474 53 I HA 0.214 4.384 4.170 -0.000 0.000 0.294 53 I C -0.411 175.794 176.117 0.148 0.000 1.005 53 I CA -0.644 60.700 61.300 0.074 0.000 1.113 53 I CB 2.107 40.154 38.000 0.078 0.000 1.289 53 I HN -0.151 nan 8.210 nan 0.000 0.436 54 S N 3.613 119.310 115.700 -0.005 0.000 2.588 54 S HA 0.296 4.766 4.470 -0.000 0.000 0.269 54 S C -1.337 172.762 174.600 -0.835 0.000 1.157 54 S CA -0.729 57.256 58.200 -0.358 0.000 0.824 54 S CB 1.702 64.820 63.200 -0.137 0.000 1.126 54 S HN 0.671 nan 8.310 nan 0.000 0.464 55 E N 1.853 121.316 120.200 -1.228 0.000 2.338 55 E HA 0.364 4.713 4.350 -0.000 0.000 0.272 55 E C 0.148 176.566 176.600 -0.303 0.000 1.029 55 E CA -0.258 55.627 56.400 -0.859 0.000 0.872 55 E CB 0.647 29.944 29.700 -0.672 0.000 1.015 55 E HN 0.633 nan 8.360 nan 0.000 0.417 56 L N 3.586 124.760 121.223 -0.082 0.000 2.435 56 L HA 0.248 4.588 4.340 -0.000 0.000 0.195 56 L C 0.077 177.059 176.870 0.188 0.000 1.072 56 L CA 0.074 54.945 54.840 0.051 0.000 0.833 56 L CB 0.376 42.524 42.059 0.148 0.000 1.081 56 L HN 0.601 nan 8.230 nan 0.000 0.485 57 Y N -0.951 119.361 120.300 0.020 0.000 2.900 57 Y HA 0.134 4.684 4.550 -0.000 0.000 0.318 57 Y C 0.489 176.426 175.900 0.061 0.000 1.457 57 Y CA -0.996 57.128 58.100 0.041 0.000 1.082 57 Y CB 0.549 39.046 38.460 0.061 0.000 1.419 57 Y HN -0.087 nan 8.280 nan 0.000 0.459 58 D N 0.344 120.675 120.400 -0.116 0.000 2.230 58 D HA -0.193 4.447 4.640 -0.000 0.000 0.189 58 D C 1.090 177.435 176.300 0.074 0.000 1.006 58 D CA 1.971 55.948 54.000 -0.037 0.000 0.853 58 D CB 0.095 40.896 40.800 0.002 0.000 0.959 58 D HN 0.322 nan 8.370 nan 0.000 0.449 59 R N -0.264 120.297 120.500 0.101 0.000 2.509 59 R HA 0.268 4.608 4.340 -0.000 0.000 0.300 59 R C -0.358 176.037 176.300 0.159 0.000 0.985 59 R CA -0.128 56.013 56.100 0.069 0.000 1.092 59 R CB 0.535 30.759 30.300 -0.126 0.000 1.237 59 R HN 0.063 nan 8.270 nan 0.000 0.546 60 V N 0.206 120.250 119.914 0.216 0.000 2.459 60 V HA 0.738 4.858 4.120 -0.000 0.000 0.295 60 V C 0.544 176.794 176.094 0.260 0.000 1.029 60 V CA -0.947 61.503 62.300 0.250 0.000 0.874 60 V CB 1.858 33.828 31.823 0.244 0.000 0.985 60 V HN 0.273 nan 8.190 nan 0.000 0.438 61 G N 2.268 111.264 108.800 0.326 0.000 2.511 61 G HA2 0.754 4.714 3.960 -0.000 0.000 0.318 61 G HA3 0.754 4.714 3.960 -0.000 0.000 0.318 61 G C -1.825 173.224 174.900 0.249 0.000 1.210 61 G CA -0.538 44.725 45.100 0.272 0.000 0.969 61 G HN 0.511 nan 8.290 nan 0.000 0.484 62 F N 0.399 120.246 119.950 -0.171 0.000 2.576 62 F HA 0.773 5.300 4.527 0.000 0.000 0.313 62 F C -0.291 175.319 175.800 -0.317 0.000 1.078 62 F CA -0.708 57.204 58.000 -0.147 0.000 0.921 62 F CB 2.359 41.299 39.000 -0.101 0.000 1.232 62 F HN 0.787 nan 8.300 nan 0.000 0.459 63 A N 3.571 125.926 122.820 -0.775 0.000 2.517 63 A HA 0.931 5.251 4.320 -0.000 0.000 0.297 63 A C -1.868 175.166 177.584 -0.916 0.000 1.050 63 A CA -0.066 51.607 52.037 -0.606 0.000 0.694 63 A CB 1.162 20.078 19.000 -0.140 0.000 1.277 63 A HN 1.642 nan 8.150 nan 0.000 0.400 64 A N 0.480 122.792 122.820 -0.846 0.000 2.587 64 A HA 1.020 5.340 4.320 -0.000 0.000 0.293 64 A C -0.487 176.587 177.584 -0.849 0.000 1.087 64 A CA -0.044 51.426 52.037 -0.945 0.000 0.692 64 A CB 1.460 19.717 19.000 -1.238 0.000 1.291 64 A HN 2.595 nan 8.150 nan 0.000 0.407 65 A N -0.101 122.387 122.820 -0.553 0.000 2.414 65 A HA 1.003 5.323 4.320 -0.000 0.000 0.306 65 A C 0.272 177.854 177.584 -0.003 0.000 1.054 65 A CA 0.265 52.159 52.037 -0.238 0.000 0.724 65 A CB 1.224 20.163 19.000 -0.102 0.000 1.267 65 A HN 2.856 nan 8.150 nan 0.000 0.418 66 G N 0.673 109.613 108.800 0.234 0.000 2.247 66 G HA2 0.167 4.127 3.960 -0.000 0.000 0.229 66 G HA3 0.167 4.127 3.960 -0.000 0.000 0.229 66 G C -0.668 174.458 174.900 0.377 0.000 1.345 66 G CA -0.372 44.901 45.100 0.288 0.000 1.100 66 G HN 0.839 nan 8.290 nan 0.000 0.473 67 K N 0.447 120.969 120.400 0.203 0.000 2.349 67 K HA 0.433 4.753 4.320 -0.000 0.000 0.288 67 K C 1.204 177.657 176.600 -0.244 0.000 1.058 67 K CA -0.326 55.976 56.287 0.024 0.000 0.953 67 K CB 0.268 32.736 32.500 -0.054 0.000 0.997 67 K HN 0.406 nan 8.250 nan 0.000 0.477 68 F N 5.087 124.729 119.950 -0.512 0.000 2.043 68 F HA -0.351 4.175 4.527 -0.000 0.000 0.297 68 F C 1.702 177.023 175.800 -0.798 0.000 1.118 68 F CA 2.700 60.089 58.000 -1.018 0.000 1.202 68 F CB -0.419 38.272 39.000 -0.515 0.000 0.965 68 F HN 0.849 nan 8.300 nan 0.000 0.482 69 N N -0.585 117.876 118.700 -0.398 0.000 2.258 69 N HA -0.234 4.506 4.740 -0.000 0.000 0.187 69 N C 1.445 176.679 175.510 -0.459 0.000 1.012 69 N CA 1.843 54.673 53.050 -0.367 0.000 0.870 69 N CB -0.627 37.771 38.487 -0.150 0.000 0.977 69 N HN 0.552 nan 8.380 nan 0.000 0.434 70 E N -0.226 119.654 120.200 -0.532 0.000 2.086 70 E HA -0.083 4.267 4.350 -0.000 0.000 0.190 70 E C 1.488 177.924 176.600 -0.273 0.000 0.975 70 E CA 1.108 57.123 56.400 -0.641 0.000 0.813 70 E CB -0.183 28.970 29.700 -0.912 0.000 0.768 70 E HN 0.694 nan 8.360 nan 0.000 0.457 71 F N 0.625 120.455 119.950 -0.200 0.000 2.512 71 F HA 0.154 4.681 4.527 0.000 0.000 0.296 71 F C 1.564 177.298 175.800 -0.110 0.000 1.110 71 F CA 0.617 58.593 58.000 -0.041 0.000 1.446 71 F CB -0.385 38.641 39.000 0.045 0.000 1.092 71 F HN -0.150 nan 8.300 nan 0.000 0.554 72 D N 0.800 120.935 120.400 -0.442 0.000 2.183 72 D HA -0.186 4.454 4.640 -0.000 0.000 0.203 72 D C 1.977 178.153 176.300 -0.206 0.000 0.969 72 D CA 1.246 54.984 54.000 -0.436 0.000 0.842 72 D CB -0.251 39.972 40.800 -0.961 0.000 0.957 72 D HN 0.266 nan 8.370 nan 0.000 0.484 73 N N -0.603 118.005 118.700 -0.153 0.000 2.166 73 N HA -0.072 4.668 4.740 -0.000 0.000 0.186 73 N C 1.650 177.205 175.510 0.075 0.000 1.019 73 N CA 0.922 53.963 53.050 -0.015 0.000 0.856 73 N CB -0.072 38.445 38.487 0.050 0.000 0.993 73 N HN 0.223 nan 8.380 nan 0.000 0.426 74 L N -0.362 120.947 121.223 0.144 0.000 2.179 74 L HA 0.031 4.371 4.340 -0.000 0.000 0.208 74 L C 2.574 179.506 176.870 0.104 0.000 1.096 74 L CA 0.501 55.482 54.840 0.235 0.000 0.779 74 L CB -0.326 41.914 42.059 0.301 0.000 0.922 74 L HN 0.223 nan 8.230 nan 0.000 0.443 75 R N 0.542 120.920 120.500 -0.203 0.000 2.075 75 R HA -0.121 4.219 4.340 -0.000 0.000 0.232 75 R C 2.445 178.592 176.300 -0.256 0.000 1.126 75 R CA 1.214 56.941 56.100 -0.622 0.000 0.963 75 R CB 0.011 29.916 30.300 -0.658 0.000 0.858 75 R HN 0.263 nan 8.270 nan 0.000 0.435 76 R N -0.728 119.696 120.500 -0.127 0.000 2.075 76 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 76 R C 2.349 178.640 176.300 -0.015 0.000 1.126 76 R CA 1.363 57.426 56.100 -0.062 0.000 0.963 76 R CB -0.481 29.794 30.300 -0.042 0.000 0.858 76 R HN 0.358 nan 8.270 nan 0.000 0.435 77 G N -0.083 108.729 108.800 0.020 0.000 2.443 77 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.219 77 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.219 77 G C 1.411 176.328 174.900 0.028 0.000 1.131 77 G CA 0.772 45.897 45.100 0.042 0.000 0.775 77 G HN 0.455 nan 8.290 nan 0.000 0.547 78 G N 0.861 109.670 108.800 0.016 0.000 2.403 78 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.216 78 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.216 78 G C 1.717 176.633 174.900 0.027 0.000 1.154 78 G CA 0.516 45.580 45.100 -0.059 0.000 0.784 78 G HN 0.428 nan 8.290 nan 0.000 0.538 79 I N 0.110 120.686 120.570 0.009 0.000 2.315 79 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 79 I C 2.792 178.940 176.117 0.052 0.000 1.117 79 I CA 1.076 62.395 61.300 0.032 0.000 1.404 79 I CB -0.046 37.945 38.000 -0.015 0.000 1.071 79 I HN 0.163 nan 8.210 nan 0.000 0.419 80 Q N 0.883 120.709 119.800 0.043 0.000 2.050 80 Q HA -0.251 4.089 4.340 -0.000 0.000 0.202 80 Q C 2.062 178.093 176.000 0.051 0.000 0.980 80 Q CA 2.033 57.861 55.803 0.042 0.000 0.840 80 Q CB -0.471 28.293 28.738 0.043 0.000 0.898 80 Q HN 0.475 nan 8.270 nan 0.000 0.424 81 F N 0.085 119.995 119.950 -0.067 0.000 2.113 81 F HA -0.051 4.476 4.527 -0.000 0.000 0.297 81 F C 1.941 177.685 175.800 -0.094 0.000 1.103 81 F CA 1.538 59.486 58.000 -0.087 0.000 1.248 81 F CB -0.684 38.225 39.000 -0.151 0.000 0.999 81 F HN 0.144 nan 8.300 nan 0.000 0.475 82 A N -0.031 122.767 122.820 -0.037 0.000 1.902 82 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 82 A C 1.927 179.363 177.584 -0.247 0.000 1.181 82 A CA 2.106 54.014 52.037 -0.216 0.000 0.623 82 A CB -1.029 17.936 19.000 -0.060 0.000 0.818 82 A HN 0.443 nan 8.150 nan 0.000 0.443 83 D N -0.953 119.454 120.400 0.012 0.000 2.183 83 D HA -0.050 4.590 4.640 -0.000 0.000 0.203 83 D C 1.962 178.288 176.300 0.042 0.000 0.969 83 D CA 1.619 55.698 54.000 0.132 0.000 0.842 83 D CB -0.456 40.415 40.800 0.119 0.000 0.957 83 D HN 0.393 nan 8.370 nan 0.000 0.484 84 T N 0.710 115.222 114.554 -0.071 0.000 2.812 84 T HA -0.055 4.295 4.350 -0.000 0.000 0.264 84 T C 1.927 176.575 174.700 -0.087 0.000 1.042 84 T CA 0.630 62.689 62.100 -0.068 0.000 1.140 84 T CB 0.231 69.028 68.868 -0.119 0.000 0.870 84 T HN 0.019 nan 8.240 nan 0.000 0.445 85 R N 0.813 121.152 120.500 -0.269 0.000 2.075 85 R HA 0.054 4.394 4.340 -0.000 0.000 0.232 85 R C 2.811 179.105 176.300 -0.010 0.000 1.126 85 R CA 1.369 57.357 56.100 -0.186 0.000 0.963 85 R CB -1.246 28.769 30.300 -0.476 0.000 0.858 85 R HN 0.475 nan 8.270 nan 0.000 0.435 86 G N -0.450 108.306 108.800 -0.074 0.000 2.432 86 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.219 86 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.219 86 G C 1.374 176.361 174.900 0.145 0.000 1.135 86 G CA 0.429 45.570 45.100 0.068 0.000 0.767 86 G HN 0.339 nan 8.290 nan 0.000 0.550 87 Y N 1.588 121.896 120.300 0.013 0.000 2.243 87 Y HA 0.285 4.835 4.550 0.000 0.000 0.293 87 Y C 2.775 178.625 175.900 -0.082 0.000 1.124 87 Y CA 0.935 59.026 58.100 -0.014 0.000 1.159 87 Y CB -0.143 38.304 38.460 -0.021 0.000 1.008 87 Y HN 0.207 nan 8.280 nan 0.000 0.527 88 A N -1.492 121.231 122.820 -0.162 0.000 2.067 88 A HA 0.027 4.347 4.320 -0.000 0.000 0.217 88 A C 0.910 178.075 177.584 -0.699 0.000 1.156 88 A CA 1.158 52.937 52.037 -0.430 0.000 0.683 88 A CB -0.529 18.237 19.000 -0.389 0.000 0.808 88 A HN 0.553 nan 8.150 nan 0.000 0.455 89 Y N -0.252 119.971 120.300 -0.127 0.000 2.797 89 Y HA 0.392 4.942 4.550 0.000 0.000 0.120 89 Y C -0.150 175.701 175.900 -0.082 0.000 0.876 89 Y CA -0.104 57.936 58.100 -0.100 0.000 1.835 89 Y CB 0.099 38.507 38.460 -0.087 0.000 1.190 89 Y HN 0.356 nan 8.280 nan 0.000 0.295 90 D N -1.890 118.599 120.400 0.148 0.000 2.596 90 D HA 0.347 4.987 4.640 -0.000 0.000 0.262 90 D C -0.091 176.282 176.300 0.122 0.000 1.210 90 D CA -0.831 53.222 54.000 0.089 0.000 0.873 90 D CB 1.107 41.947 40.800 0.067 0.000 1.408 90 D HN 0.025 nan 8.370 nan 0.000 0.441 91 R N -0.510 120.091 120.500 0.167 0.000 2.148 91 R HA -0.015 4.325 4.340 -0.000 0.000 0.227 91 R C 1.789 178.255 176.300 0.277 0.000 1.103 91 R CA 0.781 57.064 56.100 0.305 0.000 0.983 91 R CB -0.105 30.385 30.300 0.316 0.000 0.874 91 R HN 0.404 nan 8.270 nan 0.000 0.451 92 R N 0.923 121.518 120.500 0.159 0.000 2.276 92 R HA -0.107 4.232 4.340 -0.000 0.000 0.203 92 R C 1.306 177.659 176.300 0.088 0.000 1.017 92 R CA 1.066 57.242 56.100 0.127 0.000 1.010 92 R CB 0.012 30.306 30.300 -0.010 0.000 0.900 92 R HN 0.125 nan 8.270 nan 0.000 0.469 93 D N -0.539 119.884 120.400 0.039 0.000 2.178 93 D HA -0.090 4.550 4.640 -0.000 0.000 0.202 93 D C -0.093 176.170 176.300 -0.062 0.000 0.974 93 D CA 0.583 54.562 54.000 -0.035 0.000 0.841 93 D CB 0.303 41.061 40.800 -0.070 0.000 0.953 93 D HN -0.052 nan 8.370 nan 0.000 0.478 94 V N 1.912 121.767 119.914 -0.098 0.000 2.397 94 V HA 0.264 4.384 4.120 -0.000 0.000 0.262 94 V C 0.636 176.732 176.094 0.002 0.000 1.047 94 V CA 0.268 62.466 62.300 -0.169 0.000 1.003 94 V CB 0.129 31.583 31.823 -0.615 0.000 1.037 94 V HN 0.324 nan 8.190 nan 0.000 0.480 95 T N 1.470 116.036 114.554 0.020 0.000 2.926 95 T HA 0.596 4.946 4.350 -0.000 0.000 0.289 95 T C 1.283 176.015 174.700 0.053 0.000 1.054 95 T CA -0.010 62.131 62.100 0.069 0.000 1.015 95 T CB 1.870 70.773 68.868 0.059 0.000 1.167 95 T HN 0.492 nan 8.240 nan 0.000 0.526 96 G N -0.224 108.635 108.800 0.098 0.000 2.408 96 G HA2 -0.142 3.817 3.960 -0.000 0.000 0.217 96 G HA3 -0.142 3.817 3.960 -0.000 0.000 0.217 96 G C 1.477 176.253 174.900 -0.206 0.000 1.150 96 G CA 0.482 45.639 45.100 0.096 0.000 0.776 96 G HN 0.801 nan 8.290 nan 0.000 0.542 97 R N 0.016 120.367 120.500 -0.247 0.000 2.081 97 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 97 R C 2.556 178.674 176.300 -0.304 0.000 1.131 97 R CA 1.839 57.668 56.100 -0.452 0.000 0.960 97 R CB -0.313 29.898 30.300 -0.149 0.000 0.856 97 R HN 0.501 nan 8.270 nan 0.000 0.436 98 Q N 0.247 119.953 119.800 -0.155 0.000 2.046 98 Q HA -0.135 4.205 4.340 -0.000 0.000 0.200 98 Q C 2.226 178.131 176.000 -0.160 0.000 0.975 98 Q CA 1.416 57.157 55.803 -0.103 0.000 0.836 98 Q CB 0.001 28.736 28.738 -0.006 0.000 0.896 98 Q HN 0.376 nan 8.270 nan 0.000 0.428 99 L N -0.023 121.121 121.223 -0.132 0.000 2.093 99 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 99 L C 2.459 179.199 176.870 -0.217 0.000 1.085 99 L CA 0.962 55.677 54.840 -0.208 0.000 0.755 99 L CB -0.422 41.615 42.059 -0.037 0.000 0.904 99 L HN 0.274 nan 8.230 nan 0.000 0.435 100 A N -0.176 122.554 122.820 -0.151 0.000 1.898 100 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 100 A C 2.140 179.650 177.584 -0.123 0.000 1.181 100 A CA 1.813 53.793 52.037 -0.096 0.000 0.620 100 A CB -0.604 18.145 19.000 -0.419 0.000 0.819 100 A HN 0.426 nan 8.150 nan 0.000 0.442 101 N N 0.338 118.908 118.700 -0.218 0.000 2.166 101 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 101 N C 1.619 177.001 175.510 -0.215 0.000 1.019 101 N CA 1.724 54.661 53.050 -0.188 0.000 0.856 101 N CB -0.280 38.095 38.487 -0.187 0.000 0.993 101 N HN 0.210 nan 8.380 nan 0.000 0.426 102 V N 0.292 119.994 119.914 -0.354 0.000 2.453 102 V HA -0.170 3.950 4.120 -0.000 0.000 0.247 102 V C 1.742 177.633 176.094 -0.339 0.000 1.048 102 V CA 1.149 63.141 62.300 -0.512 0.000 1.049 102 V CB -0.715 30.488 31.823 -1.035 0.000 0.672 102 V HN 0.232 nan 8.190 nan 0.000 0.457 103 Y N 0.659 120.851 120.300 -0.179 0.000 2.314 103 Y HA -0.021 4.529 4.550 -0.000 0.000 0.293 103 Y C 2.499 178.351 175.900 -0.080 0.000 1.129 103 Y CA 0.700 58.749 58.100 -0.086 0.000 1.201 103 Y CB -0.983 37.472 38.460 -0.008 0.000 0.999 103 Y HN 0.190 nan 8.280 nan 0.000 0.541 104 A N -0.558 122.295 122.820 0.055 0.000 1.930 104 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 104 A C 2.137 179.697 177.584 -0.039 0.000 1.175 104 A CA 1.788 53.818 52.037 -0.011 0.000 0.627 104 A CB -0.599 18.374 19.000 -0.045 0.000 0.815 104 A HN 0.398 nan 8.150 nan 0.000 0.443 105 Q N -0.493 119.267 119.800 -0.066 0.000 2.079 105 Q HA -0.091 4.249 4.340 -0.000 0.000 0.200 105 Q C 2.101 178.067 176.000 -0.056 0.000 0.974 105 Q CA 2.389 58.147 55.803 -0.075 0.000 0.840 105 Q CB -0.523 28.144 28.738 -0.118 0.000 0.898 105 Q HN 0.623 nan 8.270 nan 0.000 0.430 106 T N 0.510 115.033 114.554 -0.052 0.000 2.737 106 T HA -0.082 4.268 4.350 -0.000 0.000 0.265 106 T C 1.729 176.405 174.700 -0.041 0.000 1.038 106 T CA 1.225 63.301 62.100 -0.041 0.000 1.144 106 T CB -0.294 68.571 68.868 -0.005 0.000 0.866 106 T HN 0.190 nan 8.240 nan 0.000 0.434 107 L N 0.785 122.007 121.223 -0.001 0.000 2.083 107 L HA 0.007 4.347 4.340 -0.000 0.000 0.209 107 L C 3.005 179.892 176.870 0.029 0.000 1.083 107 L CA 1.251 56.093 54.840 0.004 0.000 0.752 107 L CB -0.907 41.176 42.059 0.040 0.000 0.899 107 L HN 0.384 nan 8.230 nan 0.000 0.433 108 G N -0.985 107.817 108.800 0.003 0.000 2.422 108 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 108 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 108 G C 1.574 176.522 174.900 0.079 0.000 1.146 108 G CA 1.249 46.364 45.100 0.026 0.000 0.769 108 G HN 0.280 nan 8.290 nan 0.000 0.547 109 T N 1.113 115.682 114.554 0.025 0.000 2.857 109 T HA 0.038 4.388 4.350 -0.000 0.000 0.266 109 T C 2.388 177.093 174.700 0.009 0.000 1.048 109 T CA 0.652 62.759 62.100 0.012 0.000 1.139 109 T CB -0.072 68.782 68.868 -0.022 0.000 0.874 109 T HN 0.240 nan 8.240 nan 0.000 0.455 110 I N 0.318 120.874 120.570 -0.023 0.000 2.202 110 I HA -0.105 4.065 4.170 -0.000 0.000 0.242 110 I C 2.077 178.223 176.117 0.049 0.000 1.091 110 I CA 1.222 62.480 61.300 -0.072 0.000 1.368 110 I CB -0.347 37.478 38.000 -0.293 0.000 1.058 110 I HN 0.139 nan 8.210 nan 0.000 0.410 111 F N 1.397 121.335 119.950 -0.021 0.000 2.202 111 F HA -0.243 4.284 4.527 -0.000 0.000 0.301 111 F C 2.331 178.146 175.800 0.026 0.000 1.082 111 F CA 1.822 59.844 58.000 0.037 0.000 1.313 111 F CB -0.241 38.797 39.000 0.064 0.000 1.024 111 F HN -0.026 nan 8.300 nan 0.000 0.495 112 T N -1.168 113.443 114.554 0.096 0.000 2.904 112 T HA -0.032 4.318 4.350 -0.000 0.000 0.243 112 T C 1.578 176.262 174.700 -0.027 0.000 1.024 112 T CA 1.108 63.221 62.100 0.021 0.000 1.158 112 T CB -0.082 68.832 68.868 0.077 0.000 0.867 112 T HN 0.011 nan 8.240 nan 0.000 0.429 113 E N 0.976 121.169 120.200 -0.012 0.000 2.170 113 E HA 0.161 4.511 4.350 -0.000 0.000 0.191 113 E C 1.015 177.600 176.600 -0.025 0.000 0.981 113 E CA 0.435 56.823 56.400 -0.019 0.000 0.830 113 E CB 0.141 29.834 29.700 -0.012 0.000 0.775 113 E HN 0.439 nan 8.360 nan 0.000 0.470 114 Q N -0.798 118.985 119.800 -0.028 0.000 2.306 114 Q HA 0.367 4.707 4.340 -0.000 0.000 0.241 114 Q C 0.835 176.822 176.000 -0.022 0.000 0.948 114 Q CA 0.059 55.853 55.803 -0.015 0.000 0.886 114 Q CB 1.482 30.219 28.738 -0.002 0.000 1.227 114 Q HN 0.213 nan 8.270 nan 0.000 0.457 115 A N 2.924 125.741 122.820 -0.006 0.000 1.902 115 A HA -0.117 4.203 4.320 -0.000 0.000 0.217 115 A C 0.709 178.284 177.584 -0.015 0.000 1.181 115 A CA 1.408 53.437 52.037 -0.014 0.000 0.623 115 A CB 0.129 19.128 19.000 -0.001 0.000 0.818 115 A HN 0.543 nan 8.150 nan 0.000 0.443 116 K N 0.406 120.821 120.400 0.024 0.000 2.376 116 K HA 0.393 4.713 4.320 -0.000 0.000 0.257 116 K C -2.999 173.665 176.600 0.106 0.000 0.939 116 K CA -2.461 53.852 56.287 0.043 0.000 0.809 116 K CB 1.947 34.481 32.500 0.057 0.000 1.121 116 K HN 0.070 nan 8.250 nan 0.000 0.425 117 P HA 0.032 nan 4.420 nan 0.000 0.274 117 P C -0.907 176.612 177.300 0.364 0.000 1.246 117 P CA -0.321 62.912 63.100 0.222 0.000 0.795 117 P CB 0.452 32.303 31.700 0.253 0.000 1.006 118 Y N 0.324 120.729 120.300 0.173 0.000 2.402 118 Y HA 0.080 4.630 4.550 -0.000 0.000 0.333 118 Y C 1.286 177.275 175.900 0.147 0.000 1.076 118 Y CA -0.277 57.907 58.100 0.141 0.000 1.299 118 Y CB -0.072 38.475 38.460 0.144 0.000 1.197 118 Y HN 0.365 nan 8.280 nan 0.000 0.517 119 E N 3.452 123.752 120.200 0.167 0.000 2.148 119 E HA 0.292 4.642 4.350 -0.000 0.000 0.308 119 E C -0.671 176.017 176.600 0.146 0.000 1.278 119 E CA -0.264 56.199 56.400 0.105 0.000 1.368 119 E CB -0.092 29.633 29.700 0.041 0.000 1.229 119 E HN 0.387 nan 8.360 nan 0.000 0.494 120 V N -1.964 118.079 119.914 0.215 0.000 3.114 120 V HA 0.583 4.703 4.120 -0.000 0.000 0.308 120 V C -0.742 175.450 176.094 0.163 0.000 1.168 120 V CA -1.076 61.346 62.300 0.203 0.000 1.015 120 V CB 2.469 34.444 31.823 0.254 0.000 1.050 120 V HN 0.221 nan 8.190 nan 0.000 0.433 121 E N 1.541 121.771 120.200 0.050 0.000 2.274 121 E HA 0.675 5.025 4.350 -0.000 0.000 0.269 121 E C -1.734 174.777 176.600 -0.148 0.000 0.891 121 E CA -0.645 55.752 56.400 -0.005 0.000 0.784 121 E CB 2.040 31.750 29.700 0.017 0.000 1.225 121 E HN 0.814 nan 8.360 nan 0.000 0.412 122 L N 2.307 123.422 121.223 -0.181 0.000 2.330 122 L HA 0.697 5.037 4.340 -0.000 0.000 0.271 122 L C -0.547 176.173 176.870 -0.250 0.000 1.013 122 L CA -1.193 53.436 54.840 -0.351 0.000 0.816 122 L CB 1.920 43.733 42.059 -0.409 0.000 1.287 122 L HN 0.534 nan 8.230 nan 0.000 0.435 123 C N 2.318 121.423 119.300 -0.325 0.000 2.397 123 C HA 0.737 5.197 4.460 -0.000 0.000 0.325 123 C C -0.479 174.507 174.990 -0.007 0.000 1.201 123 C CA -0.323 58.639 59.018 -0.094 0.000 1.377 123 C CB 1.059 28.796 27.740 -0.006 0.000 2.038 123 C HN 0.563 nan 8.230 nan 0.000 0.457 124 V N 5.784 125.804 119.914 0.177 0.000 2.417 124 V HA 0.824 4.944 4.120 -0.000 0.000 0.291 124 V C 0.475 176.795 176.094 0.377 0.000 1.024 124 V CA -0.024 62.462 62.300 0.310 0.000 0.861 124 V CB 1.399 33.427 31.823 0.341 0.000 0.985 124 V HN 1.130 nan 8.190 nan 0.000 0.436 125 A N 4.219 127.278 122.820 0.399 0.000 2.374 125 A HA 0.890 5.210 4.320 -0.000 0.000 0.317 125 A C -0.687 177.090 177.584 0.323 0.000 1.094 125 A CA -0.611 51.636 52.037 0.348 0.000 0.765 125 A CB 1.689 20.905 19.000 0.360 0.000 1.268 125 A HN 0.801 nan 8.150 nan 0.000 0.438 126 E N 0.980 121.326 120.200 0.243 0.000 2.292 126 E HA 0.573 4.923 4.350 -0.000 0.000 0.272 126 E C -1.031 175.645 176.600 0.126 0.000 0.881 126 E CA -0.679 55.840 56.400 0.197 0.000 0.754 126 E CB 2.045 31.869 29.700 0.206 0.000 1.201 126 E HN 0.784 nan 8.360 nan 0.000 0.425 127 V N 0.442 120.414 119.914 0.096 0.000 3.177 127 V HA 0.916 5.036 4.120 -0.000 0.000 0.319 127 V C 0.237 176.340 176.094 0.015 0.000 1.125 127 V CA -0.589 61.741 62.300 0.051 0.000 1.029 127 V CB 1.160 33.014 31.823 0.052 0.000 1.119 127 V HN 0.799 nan 8.190 nan 0.000 0.452 128 A N 0.226 123.059 122.820 0.021 0.000 2.366 128 A HA 0.420 4.740 4.320 -0.000 0.000 0.249 128 A C 0.342 177.942 177.584 0.026 0.000 1.084 128 A CA -0.334 51.729 52.037 0.043 0.000 0.794 128 A CB -0.367 18.665 19.000 0.052 0.000 1.034 128 A HN 0.997 nan 8.150 nan 0.000 0.491 129 H N -0.708 118.418 119.070 0.093 0.000 2.603 129 H HA 0.078 4.634 4.556 -0.000 0.000 0.370 129 H C -0.568 174.842 175.328 0.136 0.000 1.225 129 H CA 0.473 56.595 56.048 0.124 0.000 1.410 129 H CB 0.404 30.233 29.762 0.110 0.000 1.495 129 H HN 0.663 nan 8.280 nan 0.000 0.602 130 Y N 0.472 120.868 120.300 0.160 0.000 2.805 130 Y HA 0.020 4.570 4.550 0.000 0.000 0.331 130 Y C 1.355 177.305 175.900 0.083 0.000 1.241 130 Y CA 1.262 59.419 58.100 0.095 0.000 1.546 130 Y CB -0.128 38.381 38.460 0.081 0.000 1.248 130 Y HN 0.957 nan 8.280 nan 0.000 0.559 131 G N 3.777 112.270 108.800 -0.513 0.000 2.162 131 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.260 131 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.260 131 G C 0.006 174.816 174.900 -0.149 0.000 0.976 131 G CA 0.277 45.132 45.100 -0.408 0.000 0.655 131 G HN 0.622 nan 8.290 nan 0.000 0.533 132 E N -0.075 120.090 120.200 -0.058 0.000 2.221 132 E HA 0.574 4.924 4.350 -0.000 0.000 0.268 132 E C -0.530 176.066 176.600 -0.007 0.000 0.933 132 E CA -0.507 55.891 56.400 -0.004 0.000 0.809 132 E CB 1.259 30.997 29.700 0.064 0.000 1.190 132 E HN 0.098 nan 8.360 nan 0.000 0.406 133 T N 2.643 117.196 114.554 -0.002 0.000 2.770 133 T HA 0.391 4.740 4.350 -0.000 0.000 0.297 133 T C -0.478 174.229 174.700 0.011 0.000 0.997 133 T CA -0.525 61.572 62.100 -0.005 0.000 0.949 133 T CB 0.425 69.286 68.868 -0.012 0.000 0.941 133 T HN 0.278 nan 8.240 nan 0.000 0.457 134 K N 2.410 122.818 120.400 0.014 0.000 2.561 134 K HA 0.428 4.748 4.320 -0.000 0.000 0.254 134 K C -0.955 175.652 176.600 0.011 0.000 0.942 134 K CA -0.917 55.383 56.287 0.022 0.000 0.818 134 K CB 2.008 34.537 32.500 0.048 0.000 1.306 134 K HN 0.424 nan 8.250 nan 0.000 0.435 135 R N 3.930 124.434 120.500 0.006 0.000 2.442 135 R HA 0.234 4.574 4.340 -0.000 0.000 0.291 135 R C -2.336 173.961 176.300 -0.005 0.000 1.069 135 R CA -0.864 55.234 56.100 -0.003 0.000 1.022 135 R CB 0.451 30.745 30.300 -0.009 0.000 0.976 135 R HN 0.326 nan 8.270 nan 0.000 0.443 136 P HA -0.035 nan 4.420 nan 0.000 0.266 136 P C -1.159 176.118 177.300 -0.039 0.000 1.195 136 P CA 0.380 63.476 63.100 -0.006 0.000 0.768 136 P CB 0.609 32.304 31.700 -0.007 0.000 0.838 137 E N 1.833 122.016 120.200 -0.029 0.000 2.183 137 E HA 0.508 4.858 4.350 -0.000 0.000 0.271 137 E C -0.970 175.522 176.600 -0.180 0.000 0.919 137 E CA -0.607 55.707 56.400 -0.143 0.000 0.781 137 E CB 0.986 30.657 29.700 -0.049 0.000 1.140 137 E HN 0.224 nan 8.360 nan 0.000 0.402 138 L N 3.235 124.227 121.223 -0.386 0.000 2.385 138 L HA 0.440 4.780 4.340 -0.000 0.000 0.273 138 L C -1.384 175.203 176.870 -0.471 0.000 0.990 138 L CA -0.512 54.173 54.840 -0.258 0.000 0.821 138 L CB 0.916 42.878 42.059 -0.161 0.000 1.279 138 L HN 0.496 nan 8.230 nan 0.000 0.412 139 Y N 1.674 121.979 120.300 0.008 0.000 2.409 139 Y HA 0.636 5.186 4.550 -0.000 0.000 0.343 139 Y C -0.042 175.845 175.900 -0.022 0.000 0.973 139 Y CA -0.734 57.360 58.100 -0.009 0.000 1.064 139 Y CB 2.016 40.488 38.460 0.020 0.000 1.207 139 Y HN 0.432 nan 8.280 nan 0.000 0.452 140 R N 3.536 124.090 120.500 0.089 0.000 2.343 140 R HA 0.687 5.027 4.340 -0.000 0.000 0.320 140 R C -1.940 174.369 176.300 0.015 0.000 0.956 140 R CA -0.636 55.474 56.100 0.017 0.000 0.836 140 R CB 0.550 30.831 30.300 -0.032 0.000 1.151 140 R HN 0.733 nan 8.270 nan 0.000 0.450 141 I N 3.737 124.300 120.570 -0.013 0.000 2.406 141 I HA 0.248 4.418 4.170 -0.000 0.000 0.290 141 I C 0.382 176.457 176.117 -0.070 0.000 0.999 141 I CA -0.350 60.931 61.300 -0.032 0.000 1.124 141 I CB 2.110 40.112 38.000 0.004 0.000 1.289 141 I HN 0.654 nan 8.210 nan 0.000 0.441 142 T N 1.279 115.755 114.554 -0.131 0.000 2.936 142 T HA 0.326 4.676 4.350 -0.000 0.000 0.282 142 T C 1.250 175.819 174.700 -0.218 0.000 1.003 142 T CA -0.471 61.514 62.100 -0.192 0.000 1.005 142 T CB 0.636 69.277 68.868 -0.378 0.000 1.097 142 T HN 0.595 nan 8.240 nan 0.000 0.532 143 Y N 0.684 120.961 120.300 -0.038 0.000 2.271 143 Y HA -0.183 4.367 4.550 -0.000 0.000 0.284 143 Y C 1.637 177.451 175.900 -0.142 0.000 1.189 143 Y CA 1.654 59.754 58.100 0.001 0.000 1.229 143 Y CB -1.131 37.378 38.460 0.081 0.000 0.973 143 Y HN 0.682 nan 8.280 nan 0.000 0.537 144 D N -1.063 118.916 120.400 -0.702 0.000 2.360 144 D HA 0.179 4.819 4.640 -0.000 0.000 0.210 144 D C 1.747 177.767 176.300 -0.466 0.000 1.047 144 D CA 0.599 54.036 54.000 -0.938 0.000 0.854 144 D CB 0.087 40.099 40.800 -1.314 0.000 0.936 144 D HN 0.561 nan 8.370 nan 0.000 0.514 145 G N -0.089 108.531 108.800 -0.300 0.000 2.144 145 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.218 145 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.218 145 G C 0.067 174.868 174.900 -0.166 0.000 0.988 145 G CA 0.055 45.053 45.100 -0.169 0.000 0.659 145 G HN 0.348 nan 8.290 nan 0.000 0.522 146 S N 0.057 115.619 115.700 -0.229 0.000 2.528 146 S HA 0.617 5.087 4.470 -0.000 0.000 0.277 146 S C 0.177 174.707 174.600 -0.117 0.000 1.297 146 S CA -0.080 58.014 58.200 -0.178 0.000 1.052 146 S CB 1.563 64.629 63.200 -0.223 0.000 0.917 146 S HN 0.692 nan 8.310 nan 0.000 0.492 147 I N 2.658 123.187 120.570 -0.069 0.000 2.465 147 I HA 0.706 4.876 4.170 -0.000 0.000 0.291 147 I C -0.716 175.403 176.117 0.004 0.000 1.014 147 I CA -0.679 60.613 61.300 -0.013 0.000 1.093 147 I CB 1.138 39.141 38.000 0.004 0.000 1.267 147 I HN 0.663 nan 8.210 nan 0.000 0.431 148 A N 5.506 128.338 122.820 0.020 0.000 2.356 148 A HA 0.436 4.756 4.320 -0.000 0.000 0.310 148 A C -1.274 176.300 177.584 -0.018 0.000 1.075 148 A CA -0.594 51.435 52.037 -0.014 0.000 0.746 148 A CB 1.240 20.204 19.000 -0.060 0.000 1.221 148 A HN 0.684 nan 8.150 nan 0.000 0.443 149 D N 2.299 122.662 120.400 -0.062 0.000 2.393 149 D HA 0.223 4.863 4.640 -0.000 0.000 0.232 149 D C -0.488 175.658 176.300 -0.257 0.000 1.192 149 D CA 0.159 54.037 54.000 -0.203 0.000 0.882 149 D CB 0.636 41.347 40.800 -0.147 0.000 1.038 149 D HN 0.387 nan 8.370 nan 0.000 0.499 150 E N 4.132 124.145 120.200 -0.312 0.000 2.200 150 E HA 0.210 4.560 4.350 -0.000 0.000 0.283 150 E C -1.665 174.702 176.600 -0.388 0.000 1.015 150 E CA -1.841 54.356 56.400 -0.338 0.000 0.819 150 E CB 1.614 31.123 29.700 -0.318 0.000 1.081 150 E HN 0.325 nan 8.360 nan 0.000 0.397 151 P HA 0.042 nan 4.420 nan 0.000 0.224 151 P C 0.526 177.507 177.300 -0.532 0.000 1.157 151 P CA 1.079 63.863 63.100 -0.527 0.000 0.799 151 P CB 0.406 31.697 31.700 -0.681 0.000 0.809 152 H N -2.368 116.501 119.070 -0.336 0.000 2.373 152 H HA 0.304 4.860 4.556 -0.000 0.000 0.290 152 H C 0.331 175.472 175.328 -0.311 0.000 0.989 152 H CA -0.058 55.776 56.048 -0.356 0.000 1.250 152 H CB 0.289 29.719 29.762 -0.553 0.000 1.477 152 H HN 0.070 nan 8.280 nan 0.000 0.551 153 F N -1.076 118.743 119.950 -0.219 0.000 2.686 153 F HA 0.677 5.204 4.527 -0.000 0.000 0.311 153 F C -1.753 173.966 175.800 -0.136 0.000 1.128 153 F CA -1.521 56.363 58.000 -0.192 0.000 0.946 153 F CB 1.263 40.116 39.000 -0.246 0.000 1.336 153 F HN -0.309 nan 8.300 nan 0.000 0.457 154 V N 1.968 121.956 119.914 0.123 0.000 2.709 154 V HA 0.723 4.843 4.120 -0.000 0.000 0.308 154 V C -1.088 175.077 176.094 0.120 0.000 1.062 154 V CA -0.823 61.512 62.300 0.058 0.000 0.901 154 V CB 1.849 33.671 31.823 -0.002 0.000 1.003 154 V HN 0.804 nan 8.190 nan 0.000 0.425 155 V N 5.593 125.572 119.914 0.108 0.000 2.531 155 V HA 0.632 4.752 4.120 -0.000 0.000 0.301 155 V C -0.357 175.760 176.094 0.038 0.000 1.034 155 V CA -0.350 61.996 62.300 0.078 0.000 0.865 155 V CB 1.725 33.604 31.823 0.094 0.000 0.995 155 V HN 0.892 nan 8.190 nan 0.000 0.424 156 M N 2.890 122.499 119.600 0.015 0.000 2.518 156 M HA 0.812 5.292 4.480 -0.000 0.000 0.300 156 M C 0.283 176.583 176.300 0.001 0.000 1.175 156 M CA -0.256 55.043 55.300 -0.002 0.000 0.890 156 M CB 2.427 35.001 32.600 -0.044 0.000 1.710 156 M HN 0.951 nan 8.290 nan 0.000 0.453 157 G N 0.938 109.747 108.800 0.014 0.000 2.731 157 G HA2 0.298 4.258 3.960 -0.000 0.000 0.686 157 G HA3 0.298 4.258 3.960 -0.000 0.000 0.686 157 G C 0.170 175.085 174.900 0.026 0.000 1.395 157 G CA -0.150 44.964 45.100 0.023 0.000 0.870 157 G HN 1.647 nan 8.290 nan 0.000 0.591 158 G N 0.015 108.833 108.800 0.031 0.000 2.556 158 G HA2 0.158 4.118 3.960 -0.000 0.000 0.283 158 G HA3 0.158 4.118 3.960 -0.000 0.000 0.283 158 G C 0.433 175.347 174.900 0.025 0.000 1.177 158 G CA 0.977 46.093 45.100 0.026 0.000 0.978 158 G HN 2.393 nan 8.290 nan 0.000 0.554 159 T N 0.600 115.167 114.554 0.020 0.000 2.853 159 T HA 0.571 4.921 4.350 -0.000 0.000 0.317 159 T C 1.176 175.888 174.700 0.020 0.000 1.059 159 T CA 0.551 62.663 62.100 0.020 0.000 0.954 159 T CB 1.445 70.322 68.868 0.015 0.000 0.994 159 T HN 0.622 nan 8.240 nan 0.000 0.479 160 T N 2.880 117.450 114.554 0.027 0.000 2.777 160 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 160 T C 1.792 176.511 174.700 0.032 0.000 1.040 160 T CA 1.436 63.555 62.100 0.032 0.000 1.141 160 T CB -0.040 68.852 68.868 0.040 0.000 0.868 160 T HN 0.601 nan 8.240 nan 0.000 0.444 161 E N 0.976 121.193 120.200 0.029 0.000 2.077 161 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 161 E C -0.618 175.991 176.600 0.015 0.000 0.989 161 E CA 1.103 57.519 56.400 0.027 0.000 0.800 161 E CB -1.290 28.425 29.700 0.025 0.000 0.746 161 E HN 0.416 nan 8.360 nan 0.000 0.452 162 P HA -0.135 nan 4.420 nan 0.000 0.215 162 P C 1.114 178.405 177.300 -0.015 0.000 1.153 162 P CA 1.197 64.296 63.100 -0.002 0.000 0.853 162 P CB 0.031 31.730 31.700 -0.001 0.000 0.788 163 I N -1.214 119.347 120.570 -0.016 0.000 2.406 163 I HA -0.134 4.036 4.170 -0.000 0.000 0.249 163 I C 2.294 178.369 176.117 -0.070 0.000 1.122 163 I CA 1.101 62.377 61.300 -0.039 0.000 1.431 163 I CB -0.723 37.263 38.000 -0.024 0.000 1.087 163 I HN -0.121 nan 8.210 nan 0.000 0.424 164 A N 1.109 123.917 122.820 -0.019 0.000 1.930 164 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 164 A C 2.047 179.620 177.584 -0.017 0.000 1.175 164 A CA 1.535 53.585 52.037 0.021 0.000 0.627 164 A CB -0.476 18.595 19.000 0.119 0.000 0.815 164 A HN 0.374 nan 8.150 nan 0.000 0.443 165 N N 0.406 119.099 118.700 -0.012 0.000 2.250 165 N HA -0.011 4.729 4.740 -0.000 0.000 0.181 165 N C 1.742 177.222 175.510 -0.049 0.000 1.017 165 N CA 1.339 54.383 53.050 -0.010 0.000 0.866 165 N CB -0.475 38.014 38.487 0.003 0.000 0.985 165 N HN 0.433 nan 8.380 nan 0.000 0.429 166 A N 0.128 122.905 122.820 -0.071 0.000 2.119 166 A HA 0.008 4.328 4.320 -0.000 0.000 0.217 166 A C 1.997 179.501 177.584 -0.134 0.000 1.153 166 A CA 0.681 52.670 52.037 -0.081 0.000 0.692 166 A CB -0.160 18.799 19.000 -0.067 0.000 0.799 166 A HN 0.145 nan 8.150 nan 0.000 0.458 167 L N -1.345 119.733 121.223 -0.242 0.000 2.408 167 L HA 0.248 4.588 4.340 -0.000 0.000 0.215 167 L C 1.979 178.602 176.870 -0.411 0.000 1.081 167 L CA 1.368 55.949 54.840 -0.432 0.000 0.840 167 L CB -0.321 41.246 42.059 -0.819 0.000 1.002 167 L HN 0.249 nan 8.230 nan 0.000 0.468 168 K N -0.622 119.633 120.400 -0.243 0.000 2.097 168 K HA -0.207 4.113 4.320 -0.000 0.000 0.206 168 K C 1.913 178.533 176.600 0.033 0.000 1.049 168 K CA 1.390 57.684 56.287 0.012 0.000 0.933 168 K CB 0.208 32.770 32.500 0.102 0.000 0.717 168 K HN 0.135 nan 8.250 nan 0.000 0.442 169 E N 0.133 120.328 120.200 -0.009 0.000 2.046 169 E HA -0.077 4.273 4.350 -0.000 0.000 0.190 169 E C 1.366 177.967 176.600 0.001 0.000 0.982 169 E CA 1.457 57.858 56.400 0.000 0.000 0.800 169 E CB 0.147 29.839 29.700 -0.013 0.000 0.756 169 E HN 0.235 nan 8.360 nan 0.000 0.449 170 S N -0.698 114.991 115.700 -0.018 0.000 2.634 170 S HA 0.058 4.528 4.470 -0.000 0.000 0.221 170 S C 0.082 174.692 174.600 0.017 0.000 0.952 170 S CA -0.573 57.616 58.200 -0.017 0.000 0.930 170 S CB -0.383 62.793 63.200 -0.041 0.000 0.780 170 S HN 0.197 nan 8.310 nan 0.000 0.498 171 Y N 2.539 122.779 120.300 -0.099 0.000 2.316 171 Y HA 0.564 5.114 4.550 -0.000 0.000 0.331 171 Y C 0.039 175.902 175.900 -0.062 0.000 1.083 171 Y CA -1.149 56.902 58.100 -0.082 0.000 1.206 171 Y CB 0.727 39.152 38.460 -0.059 0.000 1.195 171 Y HN 0.310 nan 8.280 nan 0.000 0.497 172 A N 5.237 127.623 122.820 -0.724 0.000 2.343 172 A HA 0.402 4.722 4.320 -0.000 0.000 0.316 172 A C 0.539 177.600 177.584 -0.871 0.000 1.104 172 A CA -0.650 51.065 52.037 -0.537 0.000 0.768 172 A CB 0.798 19.608 19.000 -0.317 0.000 1.213 172 A HN 0.926 nan 8.150 nan 0.000 0.456 173 E N 1.491 121.367 120.200 -0.539 0.000 2.077 173 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 173 E C -0.127 176.358 176.600 -0.193 0.000 0.989 173 E CA 1.246 57.435 56.400 -0.352 0.000 0.800 173 E CB 0.045 29.708 29.700 -0.062 0.000 0.746 173 E HN 0.692 nan 8.360 nan 0.000 0.452 174 N N 0.489 119.101 118.700 -0.147 0.000 2.813 174 N HA 0.315 5.054 4.740 -0.000 0.000 0.282 174 N C -0.931 174.546 175.510 -0.055 0.000 1.748 174 N CA -0.096 52.912 53.050 -0.071 0.000 0.860 174 N CB 1.304 39.764 38.487 -0.045 0.000 1.204 174 N HN -0.004 nan 8.380 nan 0.000 0.490 175 A N 0.853 123.636 122.820 -0.061 0.000 2.310 175 A HA 0.576 4.896 4.320 -0.000 0.000 0.260 175 A C 0.904 178.542 177.584 0.090 0.000 1.112 175 A CA -0.262 51.761 52.037 -0.024 0.000 0.804 175 A CB 0.273 19.233 19.000 -0.068 0.000 1.081 175 A HN 0.458 nan 8.150 nan 0.000 0.499 176 S N -0.679 115.059 115.700 0.062 0.000 2.694 176 S HA 0.396 4.866 4.470 -0.000 0.000 0.278 176 S C 0.986 175.615 174.600 0.048 0.000 1.152 176 S CA -0.108 58.154 58.200 0.103 0.000 1.010 176 S CB 0.434 63.656 63.200 0.037 0.000 1.104 176 S HN 0.914 nan 8.310 nan 0.000 0.547 177 L N 1.302 122.525 121.223 -0.001 0.000 1.988 177 L HA -0.027 4.312 4.340 -0.000 0.000 0.207 177 L C 2.739 179.503 176.870 -0.175 0.000 1.071 177 L CA 2.791 57.487 54.840 -0.240 0.000 0.744 177 L CB -1.774 40.189 42.059 -0.160 0.000 0.893 177 L HN 1.052 nan 8.230 nan 0.000 0.433 178 T N -3.908 110.593 114.554 -0.088 0.000 2.803 178 T HA -0.183 4.167 4.350 -0.000 0.000 0.269 178 T C 1.704 176.365 174.700 -0.065 0.000 1.052 178 T CA 1.518 63.577 62.100 -0.068 0.000 1.136 178 T CB -0.612 68.232 68.868 -0.041 0.000 0.864 178 T HN 0.422 nan 8.240 nan 0.000 0.467 179 D N 1.582 121.946 120.400 -0.059 0.000 2.110 179 D HA 0.099 4.739 4.640 -0.000 0.000 0.202 179 D C 2.564 178.825 176.300 -0.064 0.000 0.975 179 D CA 1.262 55.230 54.000 -0.054 0.000 0.839 179 D CB -0.231 40.542 40.800 -0.044 0.000 0.996 179 D HN 0.520 nan 8.370 nan 0.000 0.464 180 A N 1.681 124.455 122.820 -0.076 0.000 1.972 180 A HA -0.118 4.202 4.320 -0.000 0.000 0.219 180 A C 2.170 179.703 177.584 -0.084 0.000 1.169 180 A CA 0.688 52.683 52.037 -0.070 0.000 0.635 180 A CB -0.572 18.391 19.000 -0.063 0.000 0.810 180 A HN 0.225 nan 8.150 nan 0.000 0.446 181 L N -0.436 120.717 121.223 -0.117 0.000 2.027 181 L HA -0.124 4.216 4.340 -0.000 0.000 0.206 181 L C 2.545 179.377 176.870 -0.063 0.000 1.074 181 L CA 2.271 57.052 54.840 -0.099 0.000 0.745 181 L CB -0.746 41.247 42.059 -0.111 0.000 0.898 181 L HN 0.537 nan 8.230 nan 0.000 0.433 182 R N -0.038 120.427 120.500 -0.058 0.000 2.096 182 R HA -0.165 4.175 4.340 -0.000 0.000 0.235 182 R C 2.300 178.575 176.300 -0.042 0.000 1.127 182 R CA 1.552 57.625 56.100 -0.044 0.000 0.968 182 R CB -0.226 30.050 30.300 -0.041 0.000 0.861 182 R HN 0.417 nan 8.270 nan 0.000 0.440 183 I N 0.453 120.997 120.570 -0.044 0.000 2.394 183 I HA -0.196 3.974 4.170 -0.000 0.000 0.251 183 I C 2.452 178.542 176.117 -0.045 0.000 1.136 183 I CA 1.126 62.401 61.300 -0.042 0.000 1.425 183 I CB -0.238 37.742 38.000 -0.034 0.000 1.079 183 I HN 0.279 nan 8.210 nan 0.000 0.425 184 A N 0.286 123.081 122.820 -0.042 0.000 1.897 184 A HA -0.084 4.236 4.320 -0.000 0.000 0.215 184 A C 2.371 179.933 177.584 -0.037 0.000 1.181 184 A CA 1.188 53.200 52.037 -0.042 0.000 0.620 184 A CB -0.761 18.219 19.000 -0.034 0.000 0.821 184 A HN 0.204 nan 8.150 nan 0.000 0.443 185 V N 0.006 119.901 119.914 -0.032 0.000 2.427 185 V HA -0.206 3.914 4.120 -0.000 0.000 0.248 185 V C 2.991 179.069 176.094 -0.026 0.000 1.051 185 V CA 1.780 64.065 62.300 -0.025 0.000 1.048 185 V CB -1.169 30.640 31.823 -0.023 0.000 0.666 185 V HN 0.590 nan 8.190 nan 0.000 0.456 186 A N 0.143 122.944 122.820 -0.032 0.000 1.898 186 A HA -0.035 4.285 4.320 -0.000 0.000 0.216 186 A C 2.380 179.941 177.584 -0.037 0.000 1.181 186 A CA 1.859 53.876 52.037 -0.032 0.000 0.620 186 A CB -0.686 18.293 19.000 -0.035 0.000 0.819 186 A HN 0.552 nan 8.150 nan 0.000 0.442 187 A N -1.124 121.666 122.820 -0.050 0.000 2.014 187 A HA 0.112 4.432 4.320 -0.000 0.000 0.218 187 A C 1.987 179.542 177.584 -0.047 0.000 1.163 187 A CA 1.393 53.392 52.037 -0.063 0.000 0.652 187 A CB -0.402 18.536 19.000 -0.103 0.000 0.808 187 A HN 0.444 nan 8.150 nan 0.000 0.449 188 L N -0.563 120.639 121.223 -0.035 0.000 2.217 188 L HA 0.053 4.393 4.340 -0.000 0.000 0.211 188 L C 2.318 179.179 176.870 -0.014 0.000 1.107 188 L CA 1.528 56.356 54.840 -0.021 0.000 0.783 188 L CB -0.455 41.597 42.059 -0.013 0.000 0.919 188 L HN 0.408 nan 8.230 nan 0.000 0.442 189 R N -0.819 119.671 120.500 -0.016 0.000 2.236 189 R HA 0.115 4.455 4.340 -0.000 0.000 0.208 189 R C 0.860 177.154 176.300 -0.011 0.000 1.036 189 R CA 0.553 56.647 56.100 -0.012 0.000 1.001 189 R CB 0.047 30.340 30.300 -0.013 0.000 0.896 189 R HN 0.386 nan 8.270 nan 0.000 0.464 204 G N 1.095 109.895 108.800 -0.001 0.000 3.008 204 G HA2 0.543 4.503 3.960 -0.000 0.000 0.181 204 G HA3 0.543 4.503 3.960 -0.000 0.000 0.181 204 G C 0.730 175.631 174.900 0.001 0.000 1.309 204 G CA -0.169 44.931 45.100 -0.002 0.000 1.009 204 G HN 0.166 nan 8.290 nan 0.000 0.584 205 V N 1.020 120.935 119.914 0.001 0.000 2.453 205 V HA -0.012 4.108 4.120 -0.000 0.000 0.247 205 V C 3.112 179.211 176.094 0.007 0.000 1.048 205 V CA 2.274 64.576 62.300 0.003 0.000 1.049 205 V CB -0.455 31.369 31.823 0.001 0.000 0.672 205 V HN 0.715 nan 8.190 nan 0.000 0.457 206 A N 0.241 123.064 122.820 0.006 0.000 2.167 206 A HA -0.035 4.285 4.320 -0.000 0.000 0.214 206 A C 2.135 179.724 177.584 0.009 0.000 1.151 206 A CA 1.361 53.402 52.037 0.007 0.000 0.735 206 A CB -0.268 18.735 19.000 0.004 0.000 0.802 206 A HN 0.648 nan 8.150 nan 0.000 0.467 207 S N -1.542 114.164 115.700 0.010 0.000 2.559 207 S HA 0.560 5.030 4.470 -0.000 0.000 0.226 207 S C 0.048 174.659 174.600 0.018 0.000 1.000 207 S CA -0.433 57.775 58.200 0.012 0.000 0.948 207 S CB -0.172 63.033 63.200 0.009 0.000 0.870 207 S HN 0.253 nan 8.310 nan 0.000 0.497 208 L N 1.294 122.529 121.223 0.020 0.000 2.370 208 L HA 0.603 4.943 4.340 -0.000 0.000 0.266 208 L C -0.583 176.308 176.870 0.036 0.000 1.002 208 L CA -0.476 54.380 54.840 0.026 0.000 0.818 208 L CB 2.424 44.494 42.059 0.017 0.000 1.325 208 L HN 0.174 nan 8.230 nan 0.000 0.418 209 E N 1.950 122.181 120.200 0.051 0.000 2.185 209 E HA 0.562 4.912 4.350 -0.000 0.000 0.261 209 E C -1.789 174.854 176.600 0.072 0.000 0.879 209 E CA -0.490 55.950 56.400 0.067 0.000 0.756 209 E CB 2.090 31.844 29.700 0.091 0.000 1.152 209 E HN 0.290 nan 8.360 nan 0.000 0.416 210 V N 2.517 122.464 119.914 0.056 0.000 2.735 210 V HA 0.885 5.005 4.120 -0.000 0.000 0.310 210 V C -0.577 175.531 176.094 0.023 0.000 1.061 210 V CA -0.510 61.819 62.300 0.048 0.000 0.913 210 V CB 1.628 33.457 31.823 0.010 0.000 1.005 210 V HN 0.802 nan 8.190 nan 0.000 0.428 211 A N 3.446 126.292 122.820 0.044 0.000 2.604 211 A HA 0.926 5.246 4.320 -0.000 0.000 0.295 211 A C -1.140 176.468 177.584 0.039 0.000 1.067 211 A CA -0.438 51.543 52.037 -0.093 0.000 0.683 211 A CB 2.080 20.910 19.000 -0.284 0.000 1.281 211 A HN 1.586 nan 8.150 nan 0.000 0.407 212 V N -1.004 118.850 119.914 -0.101 0.000 2.914 212 V HA 0.781 4.901 4.120 -0.000 0.000 0.314 212 V C -0.595 175.559 176.094 0.099 0.000 1.084 212 V CA -0.848 61.497 62.300 0.075 0.000 0.963 212 V CB 1.786 33.661 31.823 0.086 0.000 1.025 212 V HN 0.784 nan 8.190 nan 0.000 0.432 213 L N 2.585 123.966 121.223 0.263 0.000 2.321 213 L HA 0.431 4.771 4.340 -0.000 0.000 0.272 213 L C -0.386 176.595 176.870 0.186 0.000 1.050 213 L CA -0.185 54.820 54.840 0.275 0.000 0.893 213 L CB 0.722 42.991 42.059 0.349 0.000 1.272 213 L HN 0.812 nan 8.230 nan 0.000 0.435 214 D N 2.441 122.931 120.400 0.151 0.000 2.352 214 D HA 0.163 4.803 4.640 -0.000 0.000 0.245 214 D C 0.995 177.355 176.300 0.099 0.000 1.224 214 D CA -0.040 54.035 54.000 0.125 0.000 0.879 214 D CB 1.777 42.646 40.800 0.116 0.000 1.057 214 D HN 0.515 nan 8.370 nan 0.000 0.491 215 A N 4.399 127.254 122.820 0.059 0.000 2.248 215 A HA -0.125 4.195 4.320 -0.000 0.000 0.210 215 A C 1.771 179.438 177.584 0.138 0.000 1.174 215 A CA 0.456 52.535 52.037 0.071 0.000 0.750 215 A CB -0.363 18.644 19.000 0.012 0.000 0.780 215 A HN 0.685 nan 8.150 nan 0.000 0.478 216 N N 0.088 118.876 118.700 0.145 0.000 2.280 216 N HA 0.005 4.745 4.740 -0.000 0.000 0.192 216 N C -0.112 175.536 175.510 0.232 0.000 1.109 216 N CA -0.099 53.090 53.050 0.232 0.000 0.855 216 N CB 0.196 38.775 38.487 0.154 0.000 0.974 216 N HN 0.544 nan 8.380 nan 0.000 0.482 217 R N 0.719 121.296 120.500 0.129 0.000 2.459 217 R HA 0.253 4.593 4.340 -0.000 0.000 0.281 217 R C -1.800 174.439 176.300 -0.102 0.000 1.050 217 R CA -1.512 54.587 56.100 -0.002 0.000 1.055 217 R CB 0.191 30.502 30.300 0.018 0.000 1.045 217 R HN -0.079 nan 8.270 nan 0.000 0.495 218 P HA -0.173 nan 4.420 nan 0.000 0.215 218 P C 0.873 178.117 177.300 -0.093 0.000 1.157 218 P CA 1.541 64.387 63.100 -0.423 0.000 0.874 218 P CB 0.240 31.729 31.700 -0.352 0.000 0.790 219 R N -2.505 117.973 120.500 -0.037 0.000 3.275 219 R HA 0.233 4.573 4.340 -0.000 0.000 0.154 219 R C 0.276 176.591 176.300 0.025 0.000 0.843 219 R CA -0.158 55.954 56.100 0.021 0.000 1.027 219 R CB 0.541 30.842 30.300 0.002 0.000 1.423 219 R HN -0.134 nan 8.270 nan 0.000 0.530 220 R N 1.049 121.559 120.500 0.015 0.000 2.248 220 R HA 0.264 4.604 4.340 -0.000 0.000 0.337 220 R C 0.405 176.760 176.300 0.092 0.000 1.106 220 R CA 0.151 56.278 56.100 0.045 0.000 0.959 220 R CB 1.484 31.806 30.300 0.037 0.000 1.075 220 R HN 0.346 nan 8.270 nan 0.000 0.480 221 A N 4.391 127.285 122.820 0.125 0.000 2.014 221 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 221 A C 0.589 178.295 177.584 0.203 0.000 1.163 221 A CA 0.441 52.569 52.037 0.151 0.000 0.652 221 A CB -0.069 19.023 19.000 0.153 0.000 0.808 221 A HN 0.623 nan 8.150 nan 0.000 0.449 222 F N 0.912 120.918 119.950 0.093 0.000 2.543 222 F HA 0.428 4.955 4.527 -0.000 0.000 0.375 222 F C 0.669 176.521 175.800 0.086 0.000 1.075 222 F CA 0.203 58.267 58.000 0.108 0.000 1.225 222 F CB 0.305 39.357 39.000 0.087 0.000 1.099 222 F HN 0.144 nan 8.300 nan 0.000 0.561 223 R N 5.948 126.194 120.500 -0.423 0.000 2.548 223 R HA 0.383 4.723 4.340 -0.000 0.000 0.280 223 R C -1.171 174.875 176.300 -0.423 0.000 1.061 223 R CA -0.867 55.080 56.100 -0.254 0.000 0.915 223 R CB 1.360 31.606 30.300 -0.089 0.000 1.210 223 R HN 0.733 nan 8.270 nan 0.000 0.442 224 R N 3.884 124.243 120.500 -0.235 0.000 2.349 224 R HA 0.418 4.758 4.340 -0.000 0.000 0.299 224 R C -0.272 175.983 176.300 -0.075 0.000 1.027 224 R CA -0.391 55.616 56.100 -0.154 0.000 0.958 224 R CB 1.135 31.430 30.300 -0.009 0.000 1.047 224 R HN 0.453 nan 8.270 nan 0.000 0.468 225 I N 3.073 123.607 120.570 -0.061 0.000 2.388 225 I HA 0.177 4.347 4.170 -0.000 0.000 0.281 225 I C 0.117 176.226 176.117 -0.015 0.000 1.046 225 I CA -0.358 60.920 61.300 -0.036 0.000 1.187 225 I CB 1.221 39.193 38.000 -0.046 0.000 1.351 225 I HN 0.646 nan 8.210 nan 0.000 0.472 226 T N 1.137 115.689 114.554 -0.004 0.000 2.930 226 T HA 0.788 5.138 4.350 -0.000 0.000 0.290 226 T C 0.834 175.536 174.700 0.004 0.000 1.052 226 T CA -0.052 62.052 62.100 0.006 0.000 1.017 226 T CB 1.956 70.834 68.868 0.018 0.000 1.137 226 T HN 0.776 nan 8.240 nan 0.000 0.511 227 G N 1.515 110.319 108.800 0.006 0.000 2.690 227 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.334 227 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.334 227 G C 1.344 176.244 174.900 0.001 0.000 1.250 227 G CA 1.506 46.608 45.100 0.004 0.000 0.994 227 G HN 1.447 nan 8.290 nan 0.000 0.549 228 S N 0.512 116.212 115.700 0.001 0.000 2.370 228 S HA 0.014 4.484 4.470 -0.000 0.000 0.226 228 S C 2.771 177.369 174.600 -0.003 0.000 1.033 228 S CA 2.370 60.569 58.200 -0.001 0.000 1.011 228 S CB -0.674 62.526 63.200 0.001 0.000 0.852 228 S HN 1.765 nan 8.310 nan 0.000 0.457 229 A N 0.603 123.420 122.820 -0.004 0.000 1.968 229 A HA 0.112 4.432 4.320 -0.000 0.000 0.217 229 A C 2.048 179.625 177.584 -0.013 0.000 1.169 229 A CA 1.287 53.319 52.037 -0.008 0.000 0.638 229 A CB -0.561 18.435 19.000 -0.007 0.000 0.812 229 A HN 0.555 nan 8.150 nan 0.000 0.446 230 L N -1.156 120.059 121.223 -0.012 0.000 2.179 230 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 230 L C 2.192 179.052 176.870 -0.015 0.000 1.096 230 L CA 1.631 56.462 54.840 -0.016 0.000 0.779 230 L CB -0.482 41.570 42.059 -0.012 0.000 0.922 230 L HN 0.274 nan 8.230 nan 0.000 0.443 231 Q N 0.049 119.842 119.800 -0.011 0.000 2.119 231 Q HA 0.026 4.366 4.340 -0.000 0.000 0.201 231 Q C 1.930 177.923 176.000 -0.012 0.000 0.972 231 Q CA 1.422 57.219 55.803 -0.010 0.000 0.847 231 Q CB -0.312 28.422 28.738 -0.006 0.000 0.903 231 Q HN 0.606 nan 8.270 nan 0.000 0.433 232 A N -0.562 122.251 122.820 -0.012 0.000 2.261 232 A HA 0.067 4.387 4.320 -0.000 0.000 0.208 232 A C 1.446 179.020 177.584 -0.017 0.000 1.223 232 A CA 0.359 52.389 52.037 -0.012 0.000 0.833 232 A CB -0.155 18.840 19.000 -0.009 0.000 0.830 232 A HN 0.283 nan 8.150 nan 0.000 0.483 233 L N -1.251 119.959 121.223 -0.021 0.000 3.086 233 L HA 0.301 4.641 4.340 -0.000 0.000 0.274 233 L C 0.123 176.974 176.870 -0.032 0.000 1.184 233 L CA 0.050 54.872 54.840 -0.030 0.000 1.002 233 L CB 0.490 42.525 42.059 -0.039 0.000 1.383 233 L HN 0.191 nan 8.230 nan 0.000 0.582 234 L N 0.000 121.208 121.223 -0.025 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.826 54.840 -0.024 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