REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3hfa_1_Y DATA FIRST_RESID 9 DATA SEQUENCE MEQAMRERSE LARKGIARAK SVVALAYAGG VLFVAENPSR SLQKISELYD DATA SEQUENCE RVGFAAAGKF NEFDNLRRGG IQFADTRGYA YDRRDVTGRQ LANVYAQTLG DATA SEQUENCE TIFTEQAKPY EVELCVAEVA HYGETKRPEL YRITYDGSIA DEPHFVVMGG DATA SEQUENCE TTEPIANALK ESYAENASLT DALRIAVAAL RAXXXXXXXX XXXXLGVASL DATA SEQUENCE EVAVLDANRP RRAFRRITGS ALQALL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 M HA 0.000 nan 4.480 nan 0.000 0.227 9 M C 0.000 176.306 176.300 0.011 0.000 1.140 9 M CA 0.000 55.302 55.300 0.003 0.000 0.988 9 M CB 0.000 32.603 32.600 0.004 0.000 1.302 10 E N 0.925 121.135 120.200 0.017 0.000 2.077 10 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 10 E C 1.681 178.298 176.600 0.029 0.000 0.989 10 E CA 2.044 58.459 56.400 0.027 0.000 0.800 10 E CB -0.024 29.691 29.700 0.025 0.000 0.746 10 E HN 0.638 nan 8.360 nan 0.000 0.452 11 Q N -0.103 119.709 119.800 0.019 0.000 2.084 11 Q HA -0.175 4.165 4.340 -0.000 0.000 0.202 11 Q C 2.016 178.024 176.000 0.013 0.000 0.978 11 Q CA 1.438 57.252 55.803 0.018 0.000 0.844 11 Q CB -0.160 28.585 28.738 0.011 0.000 0.898 11 Q HN 0.300 nan 8.270 nan 0.000 0.426 12 A N 0.649 123.469 122.820 0.000 0.000 1.902 12 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 12 A C 2.036 179.602 177.584 -0.030 0.000 1.181 12 A CA 1.540 53.565 52.037 -0.021 0.000 0.623 12 A CB -0.457 18.523 19.000 -0.033 0.000 0.818 12 A HN 0.422 nan 8.150 nan 0.000 0.443 13 M N -0.860 118.738 119.600 -0.003 0.000 2.159 13 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 13 M C 2.179 178.551 176.300 0.121 0.000 1.063 13 M CA 1.421 56.743 55.300 0.037 0.000 1.110 13 M CB -1.221 31.443 32.600 0.106 0.000 1.374 13 M HN 0.520 nan 8.290 nan 0.000 0.411 14 R N 0.533 121.088 120.500 0.092 0.000 2.096 14 R HA -0.149 4.191 4.340 -0.000 0.000 0.235 14 R C 1.890 178.240 176.300 0.084 0.000 1.127 14 R CA 1.468 57.629 56.100 0.101 0.000 0.968 14 R CB -0.001 30.339 30.300 0.066 0.000 0.861 14 R HN 0.481 nan 8.270 nan 0.000 0.440 15 E N -0.271 119.954 120.200 0.041 0.000 2.107 15 E HA -0.152 4.198 4.350 -0.000 0.000 0.191 15 E C 2.140 178.746 176.600 0.009 0.000 0.982 15 E CA 0.896 57.306 56.400 0.018 0.000 0.809 15 E CB 0.060 29.758 29.700 -0.003 0.000 0.756 15 E HN 0.342 nan 8.360 nan 0.000 0.459 16 R N 0.325 120.815 120.500 -0.017 0.000 2.115 16 R HA -0.058 4.282 4.340 -0.000 0.000 0.230 16 R C 2.522 178.907 176.300 0.141 0.000 1.111 16 R CA 1.075 57.136 56.100 -0.066 0.000 0.976 16 R CB -0.265 29.804 30.300 -0.386 0.000 0.870 16 R HN -0.010 nan 8.270 nan 0.000 0.445 17 S N 0.540 116.412 115.700 0.287 0.000 2.387 17 S HA -0.098 4.372 4.470 -0.000 0.000 0.226 17 S C 1.712 176.332 174.600 0.034 0.000 1.026 17 S CA 0.955 59.359 58.200 0.340 0.000 0.972 17 S CB 0.086 63.521 63.200 0.392 0.000 0.814 17 S HN 0.216 nan 8.310 nan 0.000 0.477 18 E N 1.288 121.512 120.200 0.039 0.000 2.072 18 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 18 E C 2.154 178.721 176.600 -0.054 0.000 0.982 18 E CA 0.679 57.076 56.400 -0.005 0.000 0.803 18 E CB -0.770 28.940 29.700 0.016 0.000 0.755 18 E HN 0.530 nan 8.360 nan 0.000 0.453 19 L N 0.624 121.819 121.223 -0.046 0.000 2.042 19 L HA -0.203 4.137 4.340 -0.000 0.000 0.210 19 L C 2.236 179.046 176.870 -0.100 0.000 1.076 19 L CA 1.807 56.616 54.840 -0.053 0.000 0.749 19 L CB -0.195 41.844 42.059 -0.033 0.000 0.893 19 L HN 0.073 nan 8.230 nan 0.000 0.432 20 A N -0.571 122.126 122.820 -0.204 0.000 1.930 20 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 20 A C 2.407 179.746 177.584 -0.408 0.000 1.176 20 A CA 1.151 52.979 52.037 -0.349 0.000 0.632 20 A CB -0.518 18.116 19.000 -0.609 0.000 0.819 20 A HN 0.449 nan 8.150 nan 0.000 0.445 21 R N 0.086 120.323 120.500 -0.439 0.000 2.096 21 R HA -0.118 4.222 4.340 -0.000 0.000 0.235 21 R C 1.912 178.179 176.300 -0.056 0.000 1.127 21 R CA 1.710 57.709 56.100 -0.170 0.000 0.968 21 R CB -0.144 30.130 30.300 -0.042 0.000 0.861 21 R HN 0.531 nan 8.270 nan 0.000 0.440 22 K N -1.141 119.223 120.400 -0.060 0.000 2.044 22 K HA 0.000 4.320 4.320 -0.000 0.000 0.204 22 K C 2.100 178.693 176.600 -0.012 0.000 1.049 22 K CA 1.105 57.380 56.287 -0.022 0.000 0.945 22 K CB -0.244 32.245 32.500 -0.018 0.000 0.724 22 K HN 0.249 nan 8.250 nan 0.000 0.440 23 G N 1.993 110.778 108.800 -0.024 0.000 2.476 23 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.218 23 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.218 23 G C 1.539 176.452 174.900 0.022 0.000 1.164 23 G CA 0.909 46.007 45.100 -0.002 0.000 0.768 23 G HN 0.133 nan 8.290 nan 0.000 0.560 24 I N 1.310 121.894 120.570 0.024 0.000 2.252 24 I HA -0.128 4.042 4.170 -0.000 0.000 0.245 24 I C 3.253 179.399 176.117 0.049 0.000 1.102 24 I CA 0.914 62.248 61.300 0.057 0.000 1.385 24 I CB -0.248 37.801 38.000 0.083 0.000 1.064 24 I HN 0.237 nan 8.210 nan 0.000 0.414 25 A N 0.441 123.283 122.820 0.037 0.000 2.070 25 A HA -0.212 4.108 4.320 -0.000 0.000 0.220 25 A C 2.382 179.984 177.584 0.030 0.000 1.159 25 A CA 1.401 53.458 52.037 0.034 0.000 0.656 25 A CB -0.615 18.402 19.000 0.028 0.000 0.800 25 A HN 0.372 nan 8.150 nan 0.000 0.453 26 R N -0.981 119.536 120.500 0.029 0.000 2.297 26 R HA 0.318 4.658 4.340 -0.000 0.000 0.197 26 R C 0.757 177.079 176.300 0.037 0.000 0.943 26 R CA 0.555 56.671 56.100 0.027 0.000 1.038 26 R CB -0.118 30.194 30.300 0.021 0.000 0.957 26 R HN 0.483 nan 8.270 nan 0.000 0.484 27 A N 0.859 123.709 122.820 0.049 0.000 2.252 27 A HA 0.355 4.675 4.320 -0.000 0.000 0.305 27 A C -0.544 177.074 177.584 0.056 0.000 1.097 27 A CA -0.522 51.555 52.037 0.067 0.000 0.849 27 A CB 0.605 19.663 19.000 0.098 0.000 1.142 27 A HN 0.196 nan 8.150 nan 0.000 0.499 28 K N 0.393 120.831 120.400 0.064 0.000 2.168 28 K HA 0.393 4.713 4.320 -0.000 0.000 0.258 28 K C -0.155 176.468 176.600 0.038 0.000 1.010 28 K CA -0.064 56.252 56.287 0.048 0.000 0.929 28 K CB 0.711 33.243 32.500 0.052 0.000 0.998 28 K HN 0.599 nan 8.250 nan 0.000 0.479 29 S N 0.571 116.287 115.700 0.027 0.000 2.646 29 S HA 0.484 4.954 4.470 -0.000 0.000 0.276 29 S C -0.614 173.994 174.600 0.013 0.000 1.222 29 S CA -0.892 57.319 58.200 0.018 0.000 1.014 29 S CB 1.345 64.554 63.200 0.016 0.000 0.991 29 S HN 0.297 nan 8.310 nan 0.000 0.533 30 V N 1.819 121.739 119.914 0.009 0.000 2.888 30 V HA 0.668 4.788 4.120 -0.000 0.000 0.309 30 V C -0.654 175.462 176.094 0.036 0.000 1.114 30 V CA -0.877 61.433 62.300 0.018 0.000 0.940 30 V CB 1.755 33.568 31.823 -0.016 0.000 1.021 30 V HN 0.775 nan 8.190 nan 0.000 0.426 31 V N 0.472 120.421 119.914 0.057 0.000 2.823 31 V HA 1.068 5.188 4.120 -0.000 0.000 0.312 31 V C -0.236 175.911 176.094 0.088 0.000 1.072 31 V CA -0.773 61.563 62.300 0.060 0.000 0.937 31 V CB 1.832 33.664 31.823 0.014 0.000 1.013 31 V HN 1.444 nan 8.190 nan 0.000 0.430 32 A N 4.258 127.118 122.820 0.067 0.000 2.343 32 A HA 0.936 5.256 4.320 -0.000 0.000 0.308 32 A C -1.337 176.237 177.584 -0.017 0.000 1.092 32 A CA -0.543 51.467 52.037 -0.045 0.000 0.751 32 A CB 1.309 20.276 19.000 -0.054 0.000 1.203 32 A HN 0.970 nan 8.150 nan 0.000 0.452 33 L N 1.709 122.909 121.223 -0.039 0.000 2.385 33 L HA 0.701 5.041 4.340 -0.000 0.000 0.273 33 L C 0.601 177.562 176.870 0.152 0.000 0.990 33 L CA -0.235 54.669 54.840 0.106 0.000 0.821 33 L CB 1.753 43.915 42.059 0.171 0.000 1.279 33 L HN 0.839 nan 8.230 nan 0.000 0.412 34 A N 2.946 125.889 122.820 0.205 0.000 2.440 34 A HA 0.531 4.851 4.320 -0.000 0.000 0.251 34 A C -0.824 176.971 177.584 0.352 0.000 1.089 34 A CA 0.161 52.322 52.037 0.207 0.000 0.779 34 A CB -0.159 18.942 19.000 0.168 0.000 1.022 34 A HN 0.757 nan 8.150 nan 0.000 0.492 35 Y N -1.291 119.055 120.300 0.078 0.000 2.677 35 Y HA 0.630 5.180 4.550 -0.000 0.000 0.334 35 Y C 0.915 176.826 175.900 0.018 0.000 1.154 35 Y CA -0.416 57.711 58.100 0.045 0.000 1.070 35 Y CB 0.896 39.366 38.460 0.016 0.000 1.294 35 Y HN 0.659 nan 8.280 nan 0.000 0.475 36 A N 0.846 123.618 122.820 -0.079 0.000 1.940 36 A HA 0.004 4.324 4.320 -0.000 0.000 0.219 36 A C 1.863 179.205 177.584 -0.403 0.000 1.176 36 A CA 2.019 53.956 52.037 -0.166 0.000 0.631 36 A CB -1.617 17.375 19.000 -0.013 0.000 0.814 36 A HN 1.240 nan 8.150 nan 0.000 0.446 37 G N -2.390 105.883 108.800 -0.879 0.000 2.985 37 G HA2 0.451 4.411 3.960 -0.000 0.000 0.209 37 G HA3 0.451 4.411 3.960 -0.000 0.000 0.209 37 G C 0.722 175.159 174.900 -0.771 0.000 1.165 37 G CA 0.788 45.467 45.100 -0.703 0.000 0.776 37 G HN 1.462 nan 8.290 nan 0.000 0.541 38 G N -1.332 106.836 108.800 -1.052 0.000 2.292 38 G HA2 0.189 4.149 3.960 -0.000 0.000 0.194 38 G HA3 0.189 4.149 3.960 -0.000 0.000 0.194 38 G C -1.447 173.297 174.900 -0.261 0.000 1.329 38 G CA -0.090 44.738 45.100 -0.453 0.000 1.100 38 G HN 0.543 nan 8.290 nan 0.000 0.470 39 V N 0.886 120.810 119.914 0.016 0.000 2.513 39 V HA 0.737 4.857 4.120 -0.000 0.000 0.299 39 V C -0.377 175.744 176.094 0.045 0.000 1.035 39 V CA -0.559 61.758 62.300 0.027 0.000 0.889 39 V CB 1.435 33.148 31.823 -0.182 0.000 0.988 39 V HN 0.939 nan 8.190 nan 0.000 0.440 40 L N 4.991 126.176 121.223 -0.062 0.000 2.322 40 L HA 0.701 5.041 4.340 -0.000 0.000 0.281 40 L C -1.267 175.425 176.870 -0.296 0.000 1.014 40 L CA 0.155 54.892 54.840 -0.172 0.000 0.815 40 L CB 1.272 43.177 42.059 -0.257 0.000 1.247 40 L HN 0.442 nan 8.230 nan 0.000 0.421 41 F N 4.728 124.698 119.950 0.033 0.000 2.444 41 F HA 0.688 5.215 4.527 -0.000 0.000 0.342 41 F C -0.277 175.528 175.800 0.007 0.000 1.121 41 F CA -0.676 57.347 58.000 0.038 0.000 0.997 41 F CB 2.008 41.059 39.000 0.084 0.000 1.130 41 F HN 0.132 nan 8.300 nan 0.000 0.454 42 V N 2.827 122.846 119.914 0.176 0.000 2.569 42 V HA 0.841 4.961 4.120 -0.000 0.000 0.301 42 V C -0.623 175.518 176.094 0.080 0.000 1.044 42 V CA -0.886 61.469 62.300 0.093 0.000 0.874 42 V CB 1.494 33.335 31.823 0.030 0.000 1.002 42 V HN 0.894 nan 8.190 nan 0.000 0.424 43 A N 3.123 125.983 122.820 0.067 0.000 2.386 43 A HA 0.740 5.060 4.320 -0.000 0.000 0.311 43 A C -0.349 177.258 177.584 0.039 0.000 1.068 43 A CA -0.676 51.389 52.037 0.047 0.000 0.743 43 A CB 1.094 20.119 19.000 0.042 0.000 1.258 43 A HN 0.805 nan 8.150 nan 0.000 0.429 44 E N 1.592 121.810 120.200 0.031 0.000 2.383 44 E HA 0.101 4.451 4.350 -0.000 0.000 0.257 44 E C -0.796 175.828 176.600 0.040 0.000 1.079 44 E CA 0.252 56.669 56.400 0.030 0.000 0.934 44 E CB 0.268 29.984 29.700 0.026 0.000 0.978 44 E HN 0.442 nan 8.360 nan 0.000 0.462 45 N N 4.820 123.543 118.700 0.038 0.000 2.599 45 N HA 0.173 4.913 4.740 -0.000 0.000 0.283 45 N C -2.500 173.028 175.510 0.030 0.000 1.160 45 N CA -1.795 51.282 53.050 0.045 0.000 0.869 45 N CB 1.474 39.998 38.487 0.062 0.000 1.448 45 N HN 0.059 nan 8.380 nan 0.000 0.535 46 P HA -0.010 nan 4.420 nan 0.000 0.220 46 P C 0.380 177.682 177.300 0.003 0.000 1.152 46 P CA 0.532 63.638 63.100 0.009 0.000 0.812 46 P CB 0.237 31.939 31.700 0.003 0.000 0.792 47 S N 0.457 116.155 115.700 -0.003 0.000 2.558 47 S HA -0.014 4.456 4.470 -0.000 0.000 0.288 47 S C 1.625 176.223 174.600 -0.003 0.000 1.318 47 S CA -0.392 57.797 58.200 -0.020 0.000 1.056 47 S CB 0.346 63.515 63.200 -0.052 0.000 0.853 47 S HN 0.119 nan 8.310 nan 0.000 0.505 48 R N 2.106 122.601 120.500 -0.009 0.000 2.127 48 R HA 0.037 4.377 4.340 -0.000 0.000 0.217 48 R C 1.469 177.776 176.300 0.012 0.000 1.074 48 R CA 1.375 57.478 56.100 0.004 0.000 0.991 48 R CB -0.485 29.815 30.300 -0.000 0.000 0.895 48 R HN 0.668 nan 8.270 nan 0.000 0.450 49 S N -0.024 115.675 115.700 -0.003 0.000 2.628 49 S HA 0.296 4.766 4.470 -0.000 0.000 0.246 49 S C 0.572 175.178 174.600 0.009 0.000 1.062 49 S CA -0.708 57.498 58.200 0.008 0.000 1.028 49 S CB 0.222 63.421 63.200 -0.002 0.000 0.985 49 S HN 0.073 nan 8.310 nan 0.000 0.551 50 L N 2.620 123.816 121.223 -0.046 0.000 2.265 50 L HA 0.494 4.834 4.340 -0.000 0.000 0.288 50 L C -0.291 176.637 176.870 0.095 0.000 1.058 50 L CA -0.267 54.513 54.840 -0.100 0.000 0.809 50 L CB 1.025 42.804 42.059 -0.468 0.000 1.179 50 L HN 0.209 nan 8.230 nan 0.000 0.429 51 Q N 2.724 122.706 119.800 0.303 0.000 2.309 51 Q HA 0.330 4.670 4.340 -0.000 0.000 0.264 51 Q C -0.122 176.153 176.000 0.460 0.000 1.008 51 Q CA -0.712 55.278 55.803 0.311 0.000 0.853 51 Q CB 2.259 31.138 28.738 0.234 0.000 1.314 51 Q HN 0.515 nan 8.270 nan 0.000 0.448 52 K N 0.849 121.421 120.400 0.287 0.000 2.402 52 K HA 0.358 4.678 4.320 -0.000 0.000 0.204 52 K C -0.027 176.577 176.600 0.006 0.000 1.056 52 K CA 0.065 56.424 56.287 0.120 0.000 1.069 52 K CB 0.748 33.216 32.500 -0.055 0.000 0.888 52 K HN 0.357 nan 8.250 nan 0.000 0.546 53 I N 0.882 121.505 120.570 0.087 0.000 2.569 53 I HA 0.321 4.491 4.170 -0.000 0.000 0.296 53 I C -0.799 175.384 176.117 0.111 0.000 1.028 53 I CA -0.947 60.366 61.300 0.021 0.000 1.082 53 I CB 2.187 40.198 38.000 0.018 0.000 1.264 53 I HN 0.006 nan 8.210 nan 0.000 0.429 54 S N 3.746 119.429 115.700 -0.029 0.000 2.547 54 S HA 0.250 4.720 4.470 -0.000 0.000 0.270 54 S C -1.219 172.883 174.600 -0.830 0.000 1.150 54 S CA -0.731 57.255 58.200 -0.357 0.000 0.850 54 S CB 1.723 64.816 63.200 -0.177 0.000 1.118 54 S HN 0.691 nan 8.310 nan 0.000 0.461 55 E N 2.516 121.902 120.200 -1.356 0.000 2.373 55 E HA 0.295 4.645 4.350 -0.000 0.000 0.267 55 E C 0.153 176.583 176.600 -0.285 0.000 1.032 55 E CA -0.191 55.689 56.400 -0.867 0.000 0.889 55 E CB 0.540 29.832 29.700 -0.681 0.000 0.984 55 E HN 0.662 nan 8.360 nan 0.000 0.425 56 L N 3.389 124.585 121.223 -0.045 0.000 2.519 56 L HA 0.257 4.597 4.340 -0.000 0.000 0.194 56 L C 0.079 177.087 176.870 0.230 0.000 1.072 56 L CA 0.004 54.898 54.840 0.089 0.000 0.845 56 L CB 0.375 42.545 42.059 0.186 0.000 1.138 56 L HN 0.590 nan 8.230 nan 0.000 0.487 57 Y N -0.780 119.554 120.300 0.057 0.000 2.840 57 Y HA 0.137 4.687 4.550 -0.000 0.000 0.324 57 Y C 0.377 176.337 175.900 0.100 0.000 1.378 57 Y CA -1.086 57.059 58.100 0.075 0.000 1.077 57 Y CB 0.713 39.228 38.460 0.092 0.000 1.361 57 Y HN -0.081 nan 8.280 nan 0.000 0.459 58 D N 0.292 120.619 120.400 -0.121 0.000 2.204 58 D HA -0.206 4.434 4.640 -0.000 0.000 0.189 58 D C 1.063 177.436 176.300 0.122 0.000 1.006 58 D CA 1.953 55.944 54.000 -0.015 0.000 0.855 58 D CB 0.112 40.918 40.800 0.009 0.000 0.946 58 D HN 0.375 nan 8.370 nan 0.000 0.448 59 R N -0.317 120.284 120.500 0.168 0.000 2.509 59 R HA 0.252 4.592 4.340 -0.000 0.000 0.300 59 R C -0.417 175.994 176.300 0.185 0.000 0.985 59 R CA -0.027 56.145 56.100 0.121 0.000 1.092 59 R CB 1.400 31.674 30.300 -0.042 0.000 1.237 59 R HN 0.048 nan 8.270 nan 0.000 0.546 60 V N 0.161 120.224 119.914 0.249 0.000 2.540 60 V HA 0.687 4.807 4.120 -0.000 0.000 0.302 60 V C 0.393 176.669 176.094 0.303 0.000 1.035 60 V CA -0.914 61.553 62.300 0.278 0.000 0.873 60 V CB 1.913 33.899 31.823 0.272 0.000 0.992 60 V HN 0.267 nan 8.190 nan 0.000 0.428 61 G N 2.314 111.340 108.800 0.378 0.000 2.600 61 G HA2 0.794 4.754 3.960 -0.000 0.000 0.303 61 G HA3 0.794 4.754 3.960 -0.000 0.000 0.303 61 G C -1.862 173.213 174.900 0.293 0.000 1.253 61 G CA -0.635 44.683 45.100 0.364 0.000 0.974 61 G HN 0.601 nan 8.290 nan 0.000 0.483 62 F N 0.381 120.223 119.950 -0.181 0.000 2.569 62 F HA 0.742 5.269 4.527 0.000 0.000 0.312 62 F C -0.410 175.133 175.800 -0.427 0.000 1.109 62 F CA -0.693 57.194 58.000 -0.188 0.000 0.919 62 F CB 2.049 40.988 39.000 -0.103 0.000 1.211 62 F HN 0.801 nan 8.300 nan 0.000 0.446 63 A N 3.955 126.241 122.820 -0.890 0.000 2.515 63 A HA 0.984 5.304 4.320 -0.000 0.000 0.298 63 A C -1.785 175.227 177.584 -0.954 0.000 1.059 63 A CA -0.213 51.384 52.037 -0.734 0.000 0.698 63 A CB 1.480 20.275 19.000 -0.342 0.000 1.289 63 A HN 1.641 nan 8.150 nan 0.000 0.404 64 A N 0.151 122.486 122.820 -0.809 0.000 2.539 64 A HA 0.958 5.278 4.320 -0.000 0.000 0.296 64 A C -0.402 176.764 177.584 -0.697 0.000 1.073 64 A CA 0.030 51.562 52.037 -0.841 0.000 0.700 64 A CB 1.411 19.773 19.000 -1.063 0.000 1.296 64 A HN 2.518 nan 8.150 nan 0.000 0.405 65 A N 0.109 122.703 122.820 -0.376 0.000 2.380 65 A HA 1.017 5.337 4.320 -0.000 0.000 0.315 65 A C 0.505 178.152 177.584 0.105 0.000 1.101 65 A CA 0.256 52.216 52.037 -0.128 0.000 0.771 65 A CB 1.198 20.170 19.000 -0.045 0.000 1.287 65 A HN 2.892 nan 8.150 nan 0.000 0.436 66 G N 0.499 109.457 108.800 0.263 0.000 2.295 66 G HA2 0.013 3.973 3.960 -0.000 0.000 0.195 66 G HA3 0.013 3.973 3.960 -0.000 0.000 0.195 66 G C -0.389 174.707 174.900 0.326 0.000 1.269 66 G CA -0.211 45.056 45.100 0.279 0.000 1.170 66 G HN 0.855 nan 8.290 nan 0.000 0.511 67 K N 0.571 121.061 120.400 0.150 0.000 2.349 67 K HA 0.436 4.756 4.320 -0.000 0.000 0.288 67 K C 1.210 177.594 176.600 -0.359 0.000 1.058 67 K CA -0.224 56.042 56.287 -0.036 0.000 0.953 67 K CB 0.308 32.746 32.500 -0.102 0.000 0.997 67 K HN 0.439 nan 8.250 nan 0.000 0.477 68 F N 5.336 124.939 119.950 -0.578 0.000 2.069 68 F HA -0.280 4.247 4.527 -0.000 0.000 0.298 68 F C 1.688 176.942 175.800 -0.909 0.000 1.113 68 F CA 2.481 59.791 58.000 -1.149 0.000 1.214 68 F CB -0.282 38.430 39.000 -0.480 0.000 0.978 68 F HN 0.818 nan 8.300 nan 0.000 0.474 69 N N -0.491 117.938 118.700 -0.452 0.000 2.205 69 N HA -0.222 4.518 4.740 -0.000 0.000 0.186 69 N C 1.472 176.672 175.510 -0.516 0.000 1.015 69 N CA 1.784 54.582 53.050 -0.421 0.000 0.862 69 N CB -0.613 37.779 38.487 -0.160 0.000 0.986 69 N HN 0.521 nan 8.380 nan 0.000 0.429 70 E N -0.237 119.614 120.200 -0.583 0.000 2.051 70 E HA -0.101 4.249 4.350 -0.000 0.000 0.189 70 E C 1.585 178.012 176.600 -0.288 0.000 0.979 70 E CA 1.226 57.217 56.400 -0.682 0.000 0.803 70 E CB -0.229 28.848 29.700 -1.037 0.000 0.761 70 E HN 0.671 nan 8.360 nan 0.000 0.451 71 F N 1.026 120.878 119.950 -0.163 0.000 2.407 71 F HA 0.065 4.592 4.527 -0.000 0.000 0.299 71 F C 1.593 177.349 175.800 -0.074 0.000 1.097 71 F CA 0.896 58.893 58.000 -0.006 0.000 1.422 71 F CB -0.657 38.379 39.000 0.060 0.000 1.067 71 F HN -0.123 nan 8.300 nan 0.000 0.539 72 D N 0.598 120.775 120.400 -0.371 0.000 2.117 72 D HA -0.198 4.442 4.640 -0.000 0.000 0.198 72 D C 1.979 178.166 176.300 -0.189 0.000 0.982 72 D CA 1.423 55.195 54.000 -0.380 0.000 0.828 72 D CB -0.290 39.963 40.800 -0.913 0.000 0.967 72 D HN 0.153 nan 8.370 nan 0.000 0.464 73 N N -0.032 118.585 118.700 -0.139 0.000 2.061 73 N HA -0.151 4.589 4.740 -0.000 0.000 0.193 73 N C 2.025 177.585 175.510 0.083 0.000 1.030 73 N CA 0.885 53.938 53.050 0.005 0.000 0.856 73 N CB -0.315 38.237 38.487 0.108 0.000 1.023 73 N HN 0.317 nan 8.380 nan 0.000 0.424 74 L N 0.805 122.133 121.223 0.175 0.000 2.083 74 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 74 L C 2.689 179.660 176.870 0.168 0.000 1.083 74 L CA 0.791 55.795 54.840 0.272 0.000 0.752 74 L CB -0.327 41.927 42.059 0.326 0.000 0.899 74 L HN 0.173 nan 8.230 nan 0.000 0.433 75 R N 0.510 120.915 120.500 -0.158 0.000 2.080 75 R HA -0.187 4.153 4.340 -0.000 0.000 0.236 75 R C 2.489 178.637 176.300 -0.253 0.000 1.137 75 R CA 1.687 57.411 56.100 -0.626 0.000 0.943 75 R CB -0.088 29.765 30.300 -0.745 0.000 0.846 75 R HN 0.277 nan 8.270 nan 0.000 0.431 76 R N -0.824 119.597 120.500 -0.132 0.000 2.096 76 R HA -0.059 4.281 4.340 -0.000 0.000 0.235 76 R C 2.391 178.684 176.300 -0.011 0.000 1.127 76 R CA 1.235 57.295 56.100 -0.065 0.000 0.968 76 R CB -0.477 29.796 30.300 -0.046 0.000 0.861 76 R HN 0.397 nan 8.270 nan 0.000 0.440 77 G N 0.263 109.080 108.800 0.029 0.000 2.418 77 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.217 77 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.217 77 G C 1.487 176.406 174.900 0.032 0.000 1.158 77 G CA 0.862 45.990 45.100 0.048 0.000 0.771 77 G HN 0.455 nan 8.290 nan 0.000 0.545 78 G N 1.007 109.826 108.800 0.031 0.000 2.421 78 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.216 78 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.216 78 G C 1.780 176.715 174.900 0.058 0.000 1.171 78 G CA 0.784 45.864 45.100 -0.034 0.000 0.775 78 G HN 0.432 nan 8.290 nan 0.000 0.543 79 I N 0.345 120.933 120.570 0.030 0.000 2.226 79 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 79 I C 2.839 178.994 176.117 0.063 0.000 1.100 79 I CA 1.533 62.861 61.300 0.047 0.000 1.374 79 I CB -0.158 37.838 38.000 -0.006 0.000 1.057 79 I HN 0.208 nan 8.210 nan 0.000 0.413 80 Q N 0.974 120.803 119.800 0.049 0.000 2.050 80 Q HA -0.265 4.075 4.340 -0.000 0.000 0.202 80 Q C 2.090 178.124 176.000 0.056 0.000 0.980 80 Q CA 2.041 57.870 55.803 0.044 0.000 0.840 80 Q CB -0.581 28.181 28.738 0.039 0.000 0.898 80 Q HN 0.489 nan 8.270 nan 0.000 0.424 81 F N 0.238 120.149 119.950 -0.066 0.000 2.102 81 F HA -0.124 4.403 4.527 0.000 0.000 0.298 81 F C 1.950 177.693 175.800 -0.094 0.000 1.105 81 F CA 1.783 59.731 58.000 -0.087 0.000 1.239 81 F CB -0.730 38.181 39.000 -0.147 0.000 0.991 81 F HN 0.165 nan 8.300 nan 0.000 0.474 82 A N 0.126 122.950 122.820 0.005 0.000 1.858 82 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 82 A C 1.978 179.404 177.584 -0.263 0.000 1.190 82 A CA 2.081 53.989 52.037 -0.215 0.000 0.617 82 A CB -1.142 17.806 19.000 -0.087 0.000 0.827 82 A HN 0.463 nan 8.150 nan 0.000 0.443 83 D N -0.757 119.650 120.400 0.011 0.000 2.144 83 D HA -0.079 4.561 4.640 -0.000 0.000 0.199 83 D C 2.030 178.357 176.300 0.044 0.000 0.984 83 D CA 1.745 55.830 54.000 0.141 0.000 0.834 83 D CB -0.611 40.262 40.800 0.123 0.000 0.955 83 D HN 0.406 nan 8.370 nan 0.000 0.465 84 T N 0.989 115.507 114.554 -0.060 0.000 2.708 84 T HA -0.104 4.246 4.350 -0.000 0.000 0.266 84 T C 1.938 176.584 174.700 -0.090 0.000 1.037 84 T CA 0.789 62.849 62.100 -0.066 0.000 1.146 84 T CB 0.138 68.937 68.868 -0.116 0.000 0.865 84 T HN -0.000 nan 8.240 nan 0.000 0.435 85 R N 0.844 121.183 120.500 -0.268 0.000 2.073 85 R HA 0.013 4.353 4.340 -0.000 0.000 0.234 85 R C 2.810 179.109 176.300 -0.001 0.000 1.134 85 R CA 1.555 57.548 56.100 -0.177 0.000 0.952 85 R CB -1.445 28.590 30.300 -0.442 0.000 0.850 85 R HN 0.506 nan 8.270 nan 0.000 0.433 86 G N -0.410 108.350 108.800 -0.068 0.000 2.442 86 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.219 86 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.219 86 G C 1.460 176.449 174.900 0.149 0.000 1.141 86 G CA 0.793 45.946 45.100 0.089 0.000 0.763 86 G HN 0.393 nan 8.290 nan 0.000 0.554 87 Y N 1.672 121.978 120.300 0.009 0.000 2.286 87 Y HA 0.263 4.813 4.550 -0.000 0.000 0.293 87 Y C 2.802 178.647 175.900 -0.092 0.000 1.124 87 Y CA 0.949 59.037 58.100 -0.020 0.000 1.178 87 Y CB -0.170 38.274 38.460 -0.026 0.000 1.010 87 Y HN 0.225 nan 8.280 nan 0.000 0.536 88 A N -1.240 121.483 122.820 -0.162 0.000 2.014 88 A HA 0.002 4.322 4.320 -0.000 0.000 0.218 88 A C 0.953 178.114 177.584 -0.705 0.000 1.163 88 A CA 1.255 53.018 52.037 -0.457 0.000 0.652 88 A CB -0.592 18.125 19.000 -0.470 0.000 0.808 88 A HN 0.546 nan 8.150 nan 0.000 0.449 89 Y N -1.485 118.743 120.300 -0.119 0.000 2.710 89 Y HA 0.505 5.055 4.550 0.000 0.000 0.117 89 Y C 0.327 176.180 175.900 -0.078 0.000 0.875 89 Y CA -0.155 57.888 58.100 -0.095 0.000 1.795 89 Y CB 0.023 38.436 38.460 -0.079 0.000 1.154 89 Y HN 0.229 nan 8.280 nan 0.000 0.308 90 D N -1.788 118.711 120.400 0.164 0.000 2.596 90 D HA 0.340 4.980 4.640 -0.000 0.000 0.234 90 D C 0.296 176.679 176.300 0.139 0.000 1.181 90 D CA -0.526 53.535 54.000 0.100 0.000 0.856 90 D CB 1.437 42.278 40.800 0.069 0.000 1.498 90 D HN 0.149 nan 8.370 nan 0.000 0.446 91 R N 0.455 121.069 120.500 0.189 0.000 2.103 91 R HA -0.102 4.238 4.340 -0.000 0.000 0.242 91 R C 1.542 178.020 176.300 0.296 0.000 1.142 91 R CA 0.894 57.200 56.100 0.345 0.000 0.960 91 R CB -0.166 30.314 30.300 0.301 0.000 0.858 91 R HN 0.291 nan 8.270 nan 0.000 0.439 92 R N 0.953 121.557 120.500 0.174 0.000 2.293 92 R HA -0.067 4.273 4.340 -0.000 0.000 0.219 92 R C 0.905 177.270 176.300 0.108 0.000 1.091 92 R CA 0.900 57.079 56.100 0.131 0.000 1.004 92 R CB -0.232 30.074 30.300 0.009 0.000 0.865 92 R HN 0.386 nan 8.270 nan 0.000 0.469 93 D N -0.080 120.364 120.400 0.074 0.000 2.348 93 D HA 0.001 4.641 4.640 -0.000 0.000 0.211 93 D C 0.141 176.424 176.300 -0.029 0.000 0.998 93 D CA 0.244 54.247 54.000 0.005 0.000 0.873 93 D CB 0.614 41.395 40.800 -0.032 0.000 0.925 93 D HN -0.097 nan 8.370 nan 0.000 0.524 94 V N 1.972 121.869 119.914 -0.029 0.000 2.488 94 V HA 0.229 4.349 4.120 -0.000 0.000 0.277 94 V C 0.738 176.845 176.094 0.022 0.000 1.046 94 V CA -0.070 62.161 62.300 -0.116 0.000 0.986 94 V CB 1.195 32.720 31.823 -0.496 0.000 0.989 94 V HN 0.137 nan 8.190 nan 0.000 0.475 95 T N 1.204 115.775 114.554 0.028 0.000 2.906 95 T HA 0.567 4.917 4.350 -0.000 0.000 0.295 95 T C 1.155 175.896 174.700 0.069 0.000 1.075 95 T CA 0.005 62.148 62.100 0.073 0.000 1.005 95 T CB 1.860 70.764 68.868 0.061 0.000 1.136 95 T HN 0.627 nan 8.240 nan 0.000 0.498 96 G N 0.393 109.263 108.800 0.116 0.000 2.418 96 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.217 96 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.217 96 G C 1.441 176.292 174.900 -0.081 0.000 1.158 96 G CA 0.669 45.852 45.100 0.138 0.000 0.771 96 G HN 0.836 nan 8.290 nan 0.000 0.545 97 R N -0.034 120.377 120.500 -0.148 0.000 2.083 97 R HA -0.136 4.204 4.340 -0.000 0.000 0.237 97 R C 2.645 178.757 176.300 -0.312 0.000 1.137 97 R CA 2.002 57.830 56.100 -0.452 0.000 0.951 97 R CB -0.382 29.822 30.300 -0.161 0.000 0.851 97 R HN 0.492 nan 8.270 nan 0.000 0.434 98 Q N 0.193 119.908 119.800 -0.141 0.000 2.061 98 Q HA -0.190 4.150 4.340 -0.000 0.000 0.204 98 Q C 2.225 178.123 176.000 -0.170 0.000 0.984 98 Q CA 1.821 57.570 55.803 -0.090 0.000 0.846 98 Q CB -0.067 28.688 28.738 0.028 0.000 0.902 98 Q HN 0.350 nan 8.270 nan 0.000 0.421 99 L N -0.286 120.857 121.223 -0.134 0.000 2.056 99 L HA -0.165 4.175 4.340 -0.000 0.000 0.207 99 L C 2.426 179.167 176.870 -0.216 0.000 1.078 99 L CA 1.228 55.934 54.840 -0.224 0.000 0.749 99 L CB -0.486 41.557 42.059 -0.026 0.000 0.901 99 L HN 0.266 nan 8.230 nan 0.000 0.433 100 A N -0.235 122.494 122.820 -0.151 0.000 1.902 100 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 100 A C 2.171 179.671 177.584 -0.140 0.000 1.181 100 A CA 2.001 53.977 52.037 -0.103 0.000 0.623 100 A CB -0.720 18.045 19.000 -0.392 0.000 0.818 100 A HN 0.479 nan 8.150 nan 0.000 0.443 101 N N 0.203 118.761 118.700 -0.236 0.000 2.104 101 N HA -0.131 4.609 4.740 -0.000 0.000 0.190 101 N C 1.702 177.084 175.510 -0.213 0.000 1.024 101 N CA 1.730 54.663 53.050 -0.196 0.000 0.853 101 N CB -0.474 37.900 38.487 -0.188 0.000 1.008 101 N HN 0.201 nan 8.380 nan 0.000 0.424 102 V N 0.259 119.956 119.914 -0.361 0.000 2.548 102 V HA -0.175 3.945 4.120 -0.000 0.000 0.249 102 V C 1.575 177.467 176.094 -0.337 0.000 1.055 102 V CA 1.305 63.310 62.300 -0.491 0.000 1.065 102 V CB -0.580 30.615 31.823 -1.046 0.000 0.681 102 V HN 0.251 nan 8.190 nan 0.000 0.462 103 Y N 0.616 120.800 120.300 -0.193 0.000 2.200 103 Y HA -0.089 4.461 4.550 0.000 0.000 0.290 103 Y C 2.503 178.354 175.900 -0.082 0.000 1.137 103 Y CA 1.103 59.145 58.100 -0.096 0.000 1.163 103 Y CB -1.206 37.237 38.460 -0.028 0.000 0.988 103 Y HN 0.286 nan 8.280 nan 0.000 0.518 104 A N -0.064 122.790 122.820 0.057 0.000 1.865 104 A HA -0.329 3.991 4.320 -0.000 0.000 0.217 104 A C 2.264 179.835 177.584 -0.021 0.000 1.191 104 A CA 2.142 54.177 52.037 -0.003 0.000 0.623 104 A CB -1.001 17.975 19.000 -0.039 0.000 0.826 104 A HN 0.549 nan 8.150 nan 0.000 0.444 105 Q N -1.013 118.757 119.800 -0.050 0.000 2.084 105 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 105 Q C 2.029 178.008 176.000 -0.035 0.000 0.978 105 Q CA 2.170 57.942 55.803 -0.051 0.000 0.844 105 Q CB -0.332 28.357 28.738 -0.082 0.000 0.898 105 Q HN 0.597 nan 8.270 nan 0.000 0.426 106 T N 1.356 115.889 114.554 -0.035 0.000 2.737 106 T HA -0.095 4.255 4.350 -0.000 0.000 0.265 106 T C 1.820 176.513 174.700 -0.011 0.000 1.038 106 T CA 1.208 63.294 62.100 -0.022 0.000 1.144 106 T CB -0.192 68.677 68.868 0.003 0.000 0.866 106 T HN 0.235 nan 8.240 nan 0.000 0.434 107 L N 0.629 121.870 121.223 0.029 0.000 2.141 107 L HA 0.018 4.358 4.340 -0.000 0.000 0.209 107 L C 2.927 179.835 176.870 0.064 0.000 1.094 107 L CA 1.096 55.958 54.840 0.037 0.000 0.763 107 L CB -0.809 41.288 42.059 0.063 0.000 0.908 107 L HN 0.368 nan 8.230 nan 0.000 0.437 108 G N -0.879 107.944 108.800 0.038 0.000 2.446 108 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 108 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 108 G C 1.564 176.523 174.900 0.098 0.000 1.168 108 G CA 1.344 46.482 45.100 0.063 0.000 0.771 108 G HN 0.272 nan 8.290 nan 0.000 0.551 109 T N 1.227 115.804 114.554 0.039 0.000 2.708 109 T HA -0.030 4.320 4.350 -0.000 0.000 0.266 109 T C 2.401 177.108 174.700 0.012 0.000 1.037 109 T CA 0.957 63.069 62.100 0.019 0.000 1.146 109 T CB -0.156 68.705 68.868 -0.012 0.000 0.865 109 T HN 0.235 nan 8.240 nan 0.000 0.435 110 I N 0.343 120.901 120.570 -0.020 0.000 2.163 110 I HA -0.155 4.015 4.170 -0.000 0.000 0.243 110 I C 2.116 178.253 176.117 0.033 0.000 1.085 110 I CA 1.361 62.615 61.300 -0.078 0.000 1.347 110 I CB -0.366 37.469 38.000 -0.275 0.000 1.044 110 I HN 0.158 nan 8.210 nan 0.000 0.408 111 F N 1.733 121.677 119.950 -0.010 0.000 2.161 111 F HA -0.270 4.257 4.527 -0.000 0.000 0.300 111 F C 2.646 178.469 175.800 0.039 0.000 1.089 111 F CA 2.052 60.083 58.000 0.052 0.000 1.282 111 F CB -0.334 38.724 39.000 0.097 0.000 1.010 111 F HN 0.142 nan 8.300 nan 0.000 0.485 112 T N -3.922 110.641 114.554 0.015 0.000 3.037 112 T HA 0.120 4.470 4.350 -0.000 0.000 0.252 112 T C 1.465 176.117 174.700 -0.080 0.000 1.073 112 T CA 0.866 62.923 62.100 -0.070 0.000 1.091 112 T CB -0.042 68.857 68.868 0.052 0.000 0.935 112 T HN 0.417 nan 8.240 nan 0.000 0.488 113 E N -0.029 120.140 120.200 -0.052 0.000 2.421 113 E HA 0.217 4.567 4.350 -0.000 0.000 0.209 113 E C 0.494 177.069 176.600 -0.042 0.000 0.871 113 E CA -0.268 56.108 56.400 -0.041 0.000 1.064 113 E CB 0.464 30.150 29.700 -0.023 0.000 1.075 113 E HN 0.331 nan 8.360 nan 0.000 0.513 114 Q N 0.594 120.367 119.800 -0.046 0.000 2.421 114 Q HA 0.156 4.496 4.340 -0.000 0.000 0.255 114 Q C 0.855 176.842 176.000 -0.021 0.000 1.013 114 Q CA 0.474 56.261 55.803 -0.025 0.000 0.895 114 Q CB 1.116 29.843 28.738 -0.019 0.000 1.271 114 Q HN 0.168 nan 8.270 nan 0.000 0.460 115 A N 3.490 126.312 122.820 0.003 0.000 1.908 115 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 115 A C 0.538 178.120 177.584 -0.003 0.000 1.181 115 A CA 1.690 53.726 52.037 -0.001 0.000 0.627 115 A CB -0.120 18.887 19.000 0.012 0.000 0.818 115 A HN 0.557 nan 8.150 nan 0.000 0.445 116 K N -0.456 119.962 120.400 0.030 0.000 2.422 116 K HA 0.477 4.797 4.320 -0.000 0.000 0.251 116 K C -3.265 173.394 176.600 0.098 0.000 0.933 116 K CA -2.471 53.837 56.287 0.036 0.000 0.798 116 K CB 1.921 34.447 32.500 0.043 0.000 1.238 116 K HN -0.080 nan 8.250 nan 0.000 0.428 117 P HA 0.045 nan 4.420 nan 0.000 0.271 117 P C -1.098 176.397 177.300 0.325 0.000 1.218 117 P CA -0.183 63.024 63.100 0.178 0.000 0.780 117 P CB 0.189 31.979 31.700 0.150 0.000 0.901 118 Y N 1.206 121.592 120.300 0.144 0.000 2.442 118 Y HA 0.044 4.594 4.550 -0.000 0.000 0.330 118 Y C 1.190 177.166 175.900 0.127 0.000 1.129 118 Y CA -0.155 58.016 58.100 0.119 0.000 1.365 118 Y CB -0.093 38.445 38.460 0.131 0.000 1.233 118 Y HN 0.409 nan 8.280 nan 0.000 0.529 119 E N 3.412 123.699 120.200 0.144 0.000 2.028 119 E HA 0.358 4.708 4.350 -0.000 0.000 0.275 119 E C -0.762 175.924 176.600 0.142 0.000 1.171 119 E CA -0.367 56.090 56.400 0.094 0.000 1.186 119 E CB 0.080 29.796 29.700 0.027 0.000 1.256 119 E HN 0.375 nan 8.360 nan 0.000 0.474 120 V N -1.422 118.624 119.914 0.221 0.000 3.114 120 V HA 0.585 4.705 4.120 -0.000 0.000 0.308 120 V C -0.901 175.300 176.094 0.178 0.000 1.168 120 V CA -1.010 61.424 62.300 0.223 0.000 1.015 120 V CB 2.457 34.447 31.823 0.279 0.000 1.050 120 V HN 0.306 nan 8.190 nan 0.000 0.433 121 E N 1.874 122.121 120.200 0.078 0.000 2.275 121 E HA 0.711 5.061 4.350 -0.000 0.000 0.270 121 E C -1.728 174.792 176.600 -0.134 0.000 0.882 121 E CA -0.754 55.647 56.400 0.002 0.000 0.758 121 E CB 2.191 31.901 29.700 0.017 0.000 1.195 121 E HN 0.835 nan 8.360 nan 0.000 0.419 122 L N 2.626 123.741 121.223 -0.180 0.000 2.342 122 L HA 0.634 4.974 4.340 -0.000 0.000 0.271 122 L C -0.622 176.092 176.870 -0.260 0.000 1.008 122 L CA -1.176 53.449 54.840 -0.359 0.000 0.818 122 L CB 1.900 43.694 42.059 -0.442 0.000 1.296 122 L HN 0.575 nan 8.230 nan 0.000 0.427 123 C N 2.957 122.060 119.300 -0.328 0.000 2.369 123 C HA 0.757 5.217 4.460 -0.000 0.000 0.322 123 C C -0.307 174.661 174.990 -0.037 0.000 1.258 123 C CA -0.330 58.627 59.018 -0.101 0.000 1.487 123 C CB 1.074 28.821 27.740 0.011 0.000 2.165 123 C HN 0.564 nan 8.230 nan 0.000 0.483 124 V N 5.798 125.801 119.914 0.148 0.000 2.417 124 V HA 0.820 4.940 4.120 -0.000 0.000 0.291 124 V C 0.497 176.802 176.094 0.352 0.000 1.024 124 V CA -0.022 62.449 62.300 0.284 0.000 0.861 124 V CB 1.354 33.376 31.823 0.331 0.000 0.985 124 V HN 1.159 nan 8.190 nan 0.000 0.436 125 A N 4.163 127.213 122.820 0.384 0.000 2.413 125 A HA 0.910 5.230 4.320 -0.000 0.000 0.307 125 A C -0.726 177.028 177.584 0.284 0.000 1.087 125 A CA -0.621 51.599 52.037 0.305 0.000 0.750 125 A CB 1.799 20.966 19.000 0.279 0.000 1.296 125 A HN 0.814 nan 8.150 nan 0.000 0.423 126 E N 0.629 120.942 120.200 0.189 0.000 2.308 126 E HA 0.573 4.923 4.350 -0.000 0.000 0.275 126 E C -1.177 175.464 176.600 0.068 0.000 0.890 126 E CA -0.693 55.797 56.400 0.150 0.000 0.754 126 E CB 2.108 31.905 29.700 0.162 0.000 1.207 126 E HN 0.846 nan 8.360 nan 0.000 0.426 127 V N 0.472 120.410 119.914 0.040 0.000 3.096 127 V HA 0.926 5.046 4.120 -0.000 0.000 0.319 127 V C 0.313 176.365 176.094 -0.069 0.000 1.103 127 V CA -0.532 61.762 62.300 -0.011 0.000 1.016 127 V CB 1.177 32.998 31.823 -0.004 0.000 1.090 127 V HN 0.836 nan 8.190 nan 0.000 0.449 128 A N 0.724 123.508 122.820 -0.060 0.000 2.429 128 A HA 0.369 4.689 4.320 -0.000 0.000 0.242 128 A C 0.353 177.888 177.584 -0.082 0.000 1.088 128 A CA -0.193 51.808 52.037 -0.060 0.000 0.784 128 A CB -0.407 18.587 19.000 -0.010 0.000 1.038 128 A HN 1.003 nan 8.150 nan 0.000 0.501 129 H N -0.826 118.285 119.070 0.070 0.000 2.551 129 H HA 0.118 4.674 4.556 0.000 0.000 0.358 129 H C -0.425 174.969 175.328 0.110 0.000 1.151 129 H CA 0.255 56.365 56.048 0.105 0.000 1.374 129 H CB 0.475 30.297 29.762 0.101 0.000 1.473 129 H HN 0.669 nan 8.280 nan 0.000 0.574 130 Y N 0.599 120.992 120.300 0.156 0.000 2.895 130 Y HA -0.034 4.516 4.550 0.000 0.000 0.334 130 Y C 1.412 177.359 175.900 0.078 0.000 1.261 130 Y CA 1.539 59.693 58.100 0.090 0.000 1.560 130 Y CB 0.019 38.525 38.460 0.077 0.000 1.253 130 Y HN 0.980 nan 8.280 nan 0.000 0.582 131 G N 3.660 112.121 108.800 -0.565 0.000 2.155 131 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.257 131 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.257 131 G C -0.134 174.687 174.900 -0.132 0.000 0.983 131 G CA 0.474 45.343 45.100 -0.385 0.000 0.676 131 G HN 0.949 nan 8.290 nan 0.000 0.528 132 E N -0.479 119.684 120.200 -0.062 0.000 2.299 132 E HA 0.725 5.075 4.350 -0.000 0.000 0.265 132 E C -0.154 176.435 176.600 -0.018 0.000 0.911 132 E CA -0.398 55.998 56.400 -0.007 0.000 0.789 132 E CB 1.526 31.265 29.700 0.064 0.000 1.246 132 E HN 0.456 nan 8.360 nan 0.000 0.427 133 T N 0.169 114.716 114.554 -0.010 0.000 2.758 133 T HA 0.581 4.931 4.350 -0.000 0.000 0.285 133 T C -0.478 174.222 174.700 -0.001 0.000 0.981 133 T CA -0.869 61.221 62.100 -0.017 0.000 0.965 133 T CB 0.909 69.764 68.868 -0.021 0.000 0.927 133 T HN 0.613 nan 8.240 nan 0.000 0.448 134 K N 2.529 122.924 120.400 -0.007 0.000 2.569 134 K HA 0.326 4.646 4.320 -0.000 0.000 0.259 134 K C -0.690 175.899 176.600 -0.017 0.000 0.932 134 K CA -0.744 55.543 56.287 -0.001 0.000 0.833 134 K CB 1.888 34.400 32.500 0.021 0.000 1.340 134 K HN 0.637 nan 8.250 nan 0.000 0.429 135 R N 3.032 123.520 120.500 -0.021 0.000 2.623 135 R HA 0.125 4.465 4.340 -0.000 0.000 0.271 135 R C -2.199 174.074 176.300 -0.045 0.000 1.043 135 R CA -1.208 54.870 56.100 -0.036 0.000 1.083 135 R CB 0.144 30.415 30.300 -0.049 0.000 0.974 135 R HN 0.370 nan 8.270 nan 0.000 0.436 136 P HA 0.069 nan 4.420 nan 0.000 0.275 136 P C -1.112 176.133 177.300 -0.092 0.000 1.228 136 P CA -0.007 63.059 63.100 -0.056 0.000 0.786 136 P CB 0.795 32.463 31.700 -0.054 0.000 0.927 137 E N 1.862 122.010 120.200 -0.086 0.000 2.187 137 E HA 0.501 4.851 4.350 -0.000 0.000 0.268 137 E C -0.806 175.645 176.600 -0.248 0.000 0.896 137 E CA -0.626 55.651 56.400 -0.205 0.000 0.766 137 E CB 1.349 30.963 29.700 -0.143 0.000 1.142 137 E HN 0.289 nan 8.360 nan 0.000 0.408 138 L N 3.269 124.243 121.223 -0.415 0.000 2.356 138 L HA 0.502 4.842 4.340 -0.000 0.000 0.277 138 L C -1.175 175.405 176.870 -0.484 0.000 0.996 138 L CA -0.928 53.736 54.840 -0.295 0.000 0.822 138 L CB 0.716 42.660 42.059 -0.193 0.000 1.256 138 L HN 0.520 nan 8.230 nan 0.000 0.413 139 Y N 2.036 122.338 120.300 0.002 0.000 2.409 139 Y HA 0.569 5.119 4.550 0.000 0.000 0.343 139 Y C -0.097 175.789 175.900 -0.022 0.000 0.973 139 Y CA -0.767 57.327 58.100 -0.011 0.000 1.064 139 Y CB 1.958 40.428 38.460 0.016 0.000 1.207 139 Y HN 0.426 nan 8.280 nan 0.000 0.452 140 R N 3.710 124.267 120.500 0.096 0.000 2.393 140 R HA 0.610 4.950 4.340 -0.000 0.000 0.315 140 R C -2.034 174.270 176.300 0.007 0.000 0.952 140 R CA -0.715 55.397 56.100 0.019 0.000 0.842 140 R CB 0.764 31.048 30.300 -0.026 0.000 1.163 140 R HN 0.775 nan 8.270 nan 0.000 0.450 141 I N 3.656 124.212 120.570 -0.024 0.000 2.389 141 I HA 0.238 4.408 4.170 -0.000 0.000 0.288 141 I C 0.744 176.815 176.117 -0.077 0.000 0.999 141 I CA -0.349 60.926 61.300 -0.041 0.000 1.129 141 I CB 2.015 40.008 38.000 -0.011 0.000 1.288 141 I HN 0.621 nan 8.210 nan 0.000 0.444 142 T N 1.373 115.850 114.554 -0.129 0.000 2.884 142 T HA 0.298 4.648 4.350 -0.000 0.000 0.277 142 T C 1.189 175.764 174.700 -0.208 0.000 0.976 142 T CA -0.349 61.638 62.100 -0.187 0.000 0.956 142 T CB 0.509 69.168 68.868 -0.349 0.000 1.113 142 T HN 0.571 nan 8.240 nan 0.000 0.554 143 Y N 0.384 120.652 120.300 -0.054 0.000 2.384 143 Y HA -0.006 4.544 4.550 -0.000 0.000 0.289 143 Y C 1.626 177.443 175.900 -0.139 0.000 1.152 143 Y CA 1.192 59.283 58.100 -0.016 0.000 1.258 143 Y CB -0.977 37.514 38.460 0.052 0.000 0.979 143 Y HN 0.648 nan 8.280 nan 0.000 0.549 144 D N -0.749 119.249 120.400 -0.670 0.000 2.349 144 D HA 0.180 4.820 4.640 -0.000 0.000 0.214 144 D C 1.765 177.860 176.300 -0.341 0.000 1.063 144 D CA 0.477 54.020 54.000 -0.762 0.000 0.847 144 D CB 0.045 40.145 40.800 -1.167 0.000 0.933 144 D HN 0.527 nan 8.370 nan 0.000 0.513 145 G N -0.038 108.626 108.800 -0.225 0.000 2.175 145 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 145 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 145 G C 0.324 175.144 174.900 -0.132 0.000 0.982 145 G CA 0.150 45.178 45.100 -0.119 0.000 0.641 145 G HN 0.395 nan 8.290 nan 0.000 0.527 146 S N 0.040 115.619 115.700 -0.202 0.000 2.568 146 S HA 0.550 5.020 4.470 -0.000 0.000 0.282 146 S C 0.210 174.743 174.600 -0.112 0.000 1.338 146 S CA 0.647 58.751 58.200 -0.161 0.000 1.045 146 S CB 1.533 64.608 63.200 -0.208 0.000 0.873 146 S HN 0.902 nan 8.310 nan 0.000 0.516 147 I N 1.182 121.710 120.570 -0.069 0.000 2.686 147 I HA 0.736 4.906 4.170 -0.000 0.000 0.295 147 I C -1.207 174.909 176.117 -0.003 0.000 1.114 147 I CA -0.669 60.617 61.300 -0.024 0.000 1.038 147 I CB 1.646 39.640 38.000 -0.010 0.000 1.238 147 I HN 0.692 nan 8.210 nan 0.000 0.420 148 A N 4.627 127.465 122.820 0.029 0.000 2.488 148 A HA 0.596 4.916 4.320 -0.000 0.000 0.298 148 A C -1.824 175.781 177.584 0.035 0.000 1.044 148 A CA -0.637 51.407 52.037 0.013 0.000 0.693 148 A CB 1.371 20.347 19.000 -0.041 0.000 1.272 148 A HN 0.750 nan 8.150 nan 0.000 0.402 149 D N 1.558 121.956 120.400 -0.005 0.000 2.177 149 D HA 0.540 5.180 4.640 -0.000 0.000 0.247 149 D C -0.463 175.698 176.300 -0.232 0.000 1.063 149 D CA -0.233 53.653 54.000 -0.191 0.000 0.867 149 D CB 1.066 41.687 40.800 -0.297 0.000 1.168 149 D HN 0.253 nan 8.370 nan 0.000 0.445 150 E N 2.228 122.246 120.200 -0.302 0.000 2.195 150 E HA 0.249 4.599 4.350 -0.000 0.000 0.271 150 E C -1.680 174.700 176.600 -0.367 0.000 0.923 150 E CA -1.970 54.241 56.400 -0.314 0.000 0.790 150 E CB 1.900 31.411 29.700 -0.315 0.000 1.155 150 E HN 0.397 nan 8.360 nan 0.000 0.402 151 P HA 0.028 nan 4.420 nan 0.000 0.220 151 P C 0.486 177.363 177.300 -0.705 0.000 1.154 151 P CA 1.221 63.981 63.100 -0.567 0.000 0.830 151 P CB 0.584 31.886 31.700 -0.664 0.000 0.803 152 H N -1.697 117.174 119.070 -0.331 0.000 2.521 152 H HA 0.303 4.859 4.556 0.000 0.000 0.267 152 H C 0.430 175.554 175.328 -0.340 0.000 0.963 152 H CA -0.007 55.822 56.048 -0.364 0.000 1.175 152 H CB 0.273 29.670 29.762 -0.609 0.000 1.450 152 H HN 0.124 nan 8.280 nan 0.000 0.472 153 F N -1.425 118.356 119.950 -0.281 0.000 2.686 153 F HA 0.685 5.212 4.527 -0.000 0.000 0.311 153 F C -1.859 173.852 175.800 -0.149 0.000 1.128 153 F CA -1.542 56.323 58.000 -0.226 0.000 0.946 153 F CB 1.209 40.041 39.000 -0.279 0.000 1.336 153 F HN -0.295 nan 8.300 nan 0.000 0.457 154 V N 2.056 122.064 119.914 0.157 0.000 2.709 154 V HA 0.720 4.840 4.120 -0.000 0.000 0.308 154 V C -1.071 175.107 176.094 0.141 0.000 1.062 154 V CA -0.810 61.539 62.300 0.082 0.000 0.901 154 V CB 1.931 33.760 31.823 0.010 0.000 1.003 154 V HN 0.812 nan 8.190 nan 0.000 0.425 155 V N 5.679 125.665 119.914 0.120 0.000 2.540 155 V HA 0.652 4.772 4.120 -0.000 0.000 0.302 155 V C -0.302 175.817 176.094 0.042 0.000 1.035 155 V CA -0.395 61.956 62.300 0.085 0.000 0.873 155 V CB 1.771 33.655 31.823 0.101 0.000 0.992 155 V HN 0.878 nan 8.190 nan 0.000 0.428 156 M N 2.814 122.427 119.600 0.022 0.000 2.501 156 M HA 0.792 5.272 4.480 -0.000 0.000 0.293 156 M C 0.151 176.456 176.300 0.009 0.000 1.192 156 M CA -0.356 54.947 55.300 0.005 0.000 0.886 156 M CB 2.490 35.071 32.600 -0.031 0.000 1.710 156 M HN 0.965 nan 8.290 nan 0.000 0.457 157 G N 0.895 109.708 108.800 0.022 0.000 2.716 157 G HA2 0.327 4.287 3.960 -0.000 0.000 0.686 157 G HA3 0.327 4.287 3.960 -0.000 0.000 0.686 157 G C 0.060 174.980 174.900 0.033 0.000 1.337 157 G CA -0.107 45.012 45.100 0.032 0.000 0.829 157 G HN 1.614 nan 8.290 nan 0.000 0.599 158 G N -0.101 108.722 108.800 0.037 0.000 2.578 158 G HA2 0.257 4.217 3.960 -0.000 0.000 0.275 158 G HA3 0.257 4.217 3.960 -0.000 0.000 0.275 158 G C 0.819 175.737 174.900 0.030 0.000 1.271 158 G CA 1.299 46.418 45.100 0.032 0.000 0.941 158 G HN 2.824 nan 8.290 nan 0.000 0.564 159 T N -2.227 112.341 114.554 0.024 0.000 2.782 159 T HA 0.524 4.874 4.350 -0.000 0.000 0.298 159 T C 1.530 176.244 174.700 0.022 0.000 0.944 159 T CA 0.815 62.929 62.100 0.023 0.000 1.001 159 T CB 0.836 69.715 68.868 0.018 0.000 0.932 159 T HN 1.595 nan 8.240 nan 0.000 0.524 160 T N 0.321 114.891 114.554 0.028 0.000 3.043 160 T HA 0.031 4.381 4.350 -0.000 0.000 0.263 160 T C 1.535 176.253 174.700 0.031 0.000 1.094 160 T CA 0.279 62.398 62.100 0.031 0.000 1.127 160 T CB -0.197 68.695 68.868 0.039 0.000 0.905 160 T HN 0.514 nan 8.240 nan 0.000 0.490 161 E N 2.588 122.805 120.200 0.028 0.000 2.033 161 E HA -0.049 4.301 4.350 -0.000 0.000 0.199 161 E C -0.603 176.010 176.600 0.022 0.000 1.011 161 E CA 1.704 58.121 56.400 0.028 0.000 0.815 161 E CB -1.129 28.585 29.700 0.023 0.000 0.755 161 E HN 0.427 nan 8.360 nan 0.000 0.451 162 P HA -0.120 nan 4.420 nan 0.000 0.217 162 P C 1.150 178.446 177.300 -0.008 0.000 1.150 162 P CA 1.258 64.360 63.100 0.003 0.000 0.832 162 P CB -0.027 31.674 31.700 0.001 0.000 0.787 163 I N -0.588 119.978 120.570 -0.008 0.000 2.202 163 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 163 I C 2.382 178.469 176.117 -0.051 0.000 1.091 163 I CA 1.547 62.829 61.300 -0.030 0.000 1.368 163 I CB -1.031 36.959 38.000 -0.017 0.000 1.058 163 I HN -0.096 nan 8.210 nan 0.000 0.410 164 A N 1.179 124.004 122.820 0.008 0.000 1.902 164 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 164 A C 2.088 179.698 177.584 0.043 0.000 1.181 164 A CA 1.896 53.976 52.037 0.072 0.000 0.623 164 A CB -0.669 18.421 19.000 0.149 0.000 0.818 164 A HN 0.411 nan 8.150 nan 0.000 0.443 165 N N 0.588 119.304 118.700 0.027 0.000 2.084 165 N HA -0.120 4.620 4.740 -0.000 0.000 0.190 165 N C 1.949 177.449 175.510 -0.018 0.000 1.030 165 N CA 1.688 54.750 53.050 0.020 0.000 0.849 165 N CB -0.733 37.764 38.487 0.016 0.000 1.012 165 N HN 0.450 nan 8.380 nan 0.000 0.423 166 A N 1.334 124.127 122.820 -0.046 0.000 1.917 166 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 166 A C 2.125 179.637 177.584 -0.119 0.000 1.182 166 A CA 1.153 53.150 52.037 -0.068 0.000 0.633 166 A CB -0.634 18.325 19.000 -0.068 0.000 0.819 166 A HN 0.133 nan 8.150 nan 0.000 0.448 167 L N -0.322 120.757 121.223 -0.240 0.000 2.017 167 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 167 L C 2.322 179.032 176.870 -0.268 0.000 1.073 167 L CA 2.264 56.821 54.840 -0.473 0.000 0.745 167 L CB -1.224 40.084 42.059 -1.252 0.000 0.894 167 L HN 0.474 nan 8.230 nan 0.000 0.432 168 K N -0.554 119.801 120.400 -0.075 0.000 2.286 168 K HA -0.255 4.065 4.320 -0.000 0.000 0.203 168 K C 1.963 178.618 176.600 0.091 0.000 1.045 168 K CA 1.600 57.984 56.287 0.163 0.000 0.935 168 K CB 0.209 32.817 32.500 0.181 0.000 0.737 168 K HN 0.309 nan 8.250 nan 0.000 0.460 169 E N -0.463 119.753 120.200 0.026 0.000 2.057 169 E HA -0.062 4.288 4.350 -0.000 0.000 0.190 169 E C 1.542 178.147 176.600 0.009 0.000 0.969 169 E CA 1.394 57.804 56.400 0.016 0.000 0.812 169 E CB 0.113 29.811 29.700 -0.004 0.000 0.777 169 E HN 0.233 nan 8.360 nan 0.000 0.455 170 S N -0.995 114.698 115.700 -0.011 0.000 2.535 170 S HA 0.047 4.517 4.470 -0.000 0.000 0.214 170 S C 0.379 174.968 174.600 -0.018 0.000 0.980 170 S CA -0.581 57.604 58.200 -0.025 0.000 0.907 170 S CB -0.427 62.746 63.200 -0.045 0.000 0.790 170 S HN 0.341 nan 8.310 nan 0.000 0.510 171 Y N 3.196 123.434 120.300 -0.103 0.000 2.569 171 Y HA 0.457 5.007 4.550 -0.000 0.000 0.332 171 Y C 0.077 175.940 175.900 -0.060 0.000 1.120 171 Y CA -0.598 57.451 58.100 -0.085 0.000 1.416 171 Y CB 0.016 38.444 38.460 -0.054 0.000 1.210 171 Y HN 0.338 nan 8.280 nan 0.000 0.528 172 A N 6.185 128.534 122.820 -0.785 0.000 2.342 172 A HA 0.369 4.689 4.320 -0.000 0.000 0.323 172 A C -0.644 176.367 177.584 -0.956 0.000 1.125 172 A CA -0.926 50.723 52.037 -0.647 0.000 0.785 172 A CB 0.663 19.470 19.000 -0.322 0.000 1.221 172 A HN 0.831 nan 8.150 nan 0.000 0.463 173 E N 1.983 121.843 120.200 -0.566 0.000 2.344 173 E HA 0.135 4.485 4.350 -0.000 0.000 0.270 173 E C -0.209 176.311 176.600 -0.135 0.000 1.021 173 E CA 0.065 56.318 56.400 -0.245 0.000 0.887 173 E CB 0.123 29.816 29.700 -0.012 0.000 0.997 173 E HN 0.640 nan 8.360 nan 0.000 0.429 174 N N 0.960 119.637 118.700 -0.039 0.000 2.776 174 N HA -0.190 4.550 4.740 -0.000 0.000 0.250 174 N C -0.896 174.602 175.510 -0.020 0.000 1.112 174 N CA 0.817 53.857 53.050 -0.016 0.000 0.733 174 N CB -1.622 36.853 38.487 -0.019 0.000 1.097 174 N HN 0.515 nan 8.380 nan 0.000 0.558 175 A N 0.406 123.202 122.820 -0.040 0.000 2.406 175 A HA 0.475 4.795 4.320 -0.000 0.000 0.243 175 A C 1.113 178.751 177.584 0.091 0.000 1.082 175 A CA 0.448 52.472 52.037 -0.021 0.000 0.786 175 A CB 0.310 19.260 19.000 -0.083 0.000 1.029 175 A HN 0.557 nan 8.150 nan 0.000 0.495 176 S N 0.605 116.338 115.700 0.056 0.000 2.608 176 S HA 0.214 4.684 4.470 -0.000 0.000 0.261 176 S C 1.098 175.737 174.600 0.065 0.000 1.314 176 S CA 0.035 58.293 58.200 0.096 0.000 0.992 176 S CB 0.409 63.630 63.200 0.035 0.000 0.935 176 S HN 1.151 nan 8.310 nan 0.000 0.564 177 L N 1.724 122.978 121.223 0.051 0.000 2.012 177 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 177 L C 2.509 179.268 176.870 -0.186 0.000 1.073 177 L CA 2.482 57.186 54.840 -0.228 0.000 0.748 177 L CB -1.901 40.084 42.059 -0.123 0.000 0.891 177 L HN 0.979 nan 8.230 nan 0.000 0.431 178 T N -0.542 113.959 114.554 -0.087 0.000 2.708 178 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 178 T C 1.539 176.194 174.700 -0.075 0.000 1.037 178 T CA 1.508 63.564 62.100 -0.073 0.000 1.146 178 T CB -0.404 68.439 68.868 -0.042 0.000 0.865 178 T HN 0.395 nan 8.240 nan 0.000 0.435 179 D N 1.364 121.727 120.400 -0.063 0.000 2.117 179 D HA -0.019 4.621 4.640 -0.000 0.000 0.197 179 D C 2.430 178.682 176.300 -0.079 0.000 0.987 179 D CA 1.284 55.246 54.000 -0.063 0.000 0.829 179 D CB -0.503 40.264 40.800 -0.055 0.000 0.961 179 D HN 0.399 nan 8.370 nan 0.000 0.460 180 A N 1.003 123.763 122.820 -0.099 0.000 1.883 180 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 180 A C 2.177 179.693 177.584 -0.114 0.000 1.186 180 A CA 1.143 53.117 52.037 -0.105 0.000 0.624 180 A CB -0.797 18.103 19.000 -0.166 0.000 0.822 180 A HN 0.234 nan 8.150 nan 0.000 0.444 181 L N -0.189 120.946 121.223 -0.146 0.000 2.012 181 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 181 L C 2.442 179.266 176.870 -0.076 0.000 1.073 181 L CA 2.468 57.239 54.840 -0.115 0.000 0.748 181 L CB -0.732 41.257 42.059 -0.116 0.000 0.891 181 L HN 0.466 nan 8.230 nan 0.000 0.431 182 R N -0.590 119.868 120.500 -0.069 0.000 2.081 182 R HA -0.139 4.201 4.340 -0.000 0.000 0.235 182 R C 2.335 178.604 176.300 -0.053 0.000 1.131 182 R CA 1.959 58.027 56.100 -0.054 0.000 0.960 182 R CB -0.315 29.955 30.300 -0.049 0.000 0.856 182 R HN 0.467 nan 8.270 nan 0.000 0.436 183 I N 0.320 120.855 120.570 -0.058 0.000 2.226 183 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 183 I C 2.521 178.600 176.117 -0.065 0.000 1.100 183 I CA 1.244 62.509 61.300 -0.059 0.000 1.374 183 I CB -0.415 37.552 38.000 -0.055 0.000 1.057 183 I HN 0.286 nan 8.210 nan 0.000 0.413 184 A N 0.523 123.306 122.820 -0.061 0.000 1.902 184 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 184 A C 2.419 179.972 177.584 -0.051 0.000 1.181 184 A CA 1.689 53.688 52.037 -0.062 0.000 0.623 184 A CB -0.941 18.029 19.000 -0.050 0.000 0.818 184 A HN 0.239 nan 8.150 nan 0.000 0.443 185 V N -0.110 119.778 119.914 -0.043 0.000 2.407 185 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 185 V C 3.032 179.106 176.094 -0.034 0.000 1.055 185 V CA 1.881 64.161 62.300 -0.032 0.000 1.049 185 V CB -1.249 30.556 31.823 -0.029 0.000 0.662 185 V HN 0.617 nan 8.190 nan 0.000 0.455 186 A N 0.081 122.877 122.820 -0.040 0.000 1.902 186 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 186 A C 2.430 179.988 177.584 -0.043 0.000 1.181 186 A CA 2.044 54.057 52.037 -0.039 0.000 0.623 186 A CB -0.762 18.213 19.000 -0.042 0.000 0.818 186 A HN 0.565 nan 8.150 nan 0.000 0.443 187 A N -0.850 121.934 122.820 -0.059 0.000 1.933 187 A HA -0.007 4.313 4.320 -0.000 0.000 0.218 187 A C 2.032 179.588 177.584 -0.047 0.000 1.175 187 A CA 1.656 53.651 52.037 -0.070 0.000 0.628 187 A CB -0.511 18.419 19.000 -0.118 0.000 0.814 187 A HN 0.418 nan 8.150 nan 0.000 0.444 188 L N -0.017 121.183 121.223 -0.038 0.000 2.083 188 L HA -0.119 4.221 4.340 -0.000 0.000 0.209 188 L C 2.572 179.433 176.870 -0.015 0.000 1.083 188 L CA 1.668 56.495 54.840 -0.022 0.000 0.752 188 L CB -0.715 41.335 42.059 -0.015 0.000 0.899 188 L HN 0.367 nan 8.230 nan 0.000 0.433 189 R N -0.500 119.989 120.500 -0.018 0.000 2.081 189 R HA -0.039 4.301 4.340 -0.000 0.000 0.235 189 R C 1.328 177.621 176.300 -0.011 0.000 1.131 189 R CA 0.761 56.853 56.100 -0.013 0.000 0.960 189 R CB -0.735 29.556 30.300 -0.015 0.000 0.856 189 R HN 0.393 nan 8.270 nan 0.000 0.436 204 G N 0.734 109.533 108.800 -0.002 0.000 2.599 204 G HA2 0.460 4.420 3.960 -0.000 0.000 0.264 204 G HA3 0.460 4.420 3.960 -0.000 0.000 0.264 204 G C 0.958 175.859 174.900 0.001 0.000 1.200 204 G CA -0.404 44.695 45.100 -0.001 0.000 0.896 204 G HN 0.445 nan 8.290 nan 0.000 0.536 205 V N 1.131 121.045 119.914 0.001 0.000 2.688 205 V HA -0.211 3.909 4.120 -0.000 0.000 0.256 205 V C 3.096 179.195 176.094 0.008 0.000 1.084 205 V CA 2.260 64.562 62.300 0.004 0.000 1.103 205 V CB -0.800 31.025 31.823 0.003 0.000 0.688 205 V HN 0.827 nan 8.190 nan 0.000 0.480 206 A N 0.352 123.175 122.820 0.006 0.000 2.067 206 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 206 A C 2.197 179.786 177.584 0.009 0.000 1.158 206 A CA 1.787 53.828 52.037 0.007 0.000 0.661 206 A CB -0.281 18.722 19.000 0.004 0.000 0.801 206 A HN 0.708 nan 8.150 nan 0.000 0.452 207 S N -1.885 113.820 115.700 0.009 0.000 2.730 207 S HA 0.572 5.042 4.470 -0.000 0.000 0.244 207 S C -0.055 174.555 174.600 0.017 0.000 1.022 207 S CA -0.512 57.695 58.200 0.012 0.000 1.014 207 S CB -0.206 62.999 63.200 0.009 0.000 0.963 207 S HN 0.233 nan 8.310 nan 0.000 0.540 208 L N 1.603 122.836 121.223 0.018 0.000 2.362 208 L HA 0.598 4.938 4.340 -0.000 0.000 0.271 208 L C -0.434 176.456 176.870 0.033 0.000 1.002 208 L CA -0.482 54.372 54.840 0.023 0.000 0.818 208 L CB 2.267 44.335 42.059 0.015 0.000 1.298 208 L HN 0.249 nan 8.230 nan 0.000 0.420 209 E N 2.419 122.646 120.200 0.046 0.000 2.145 209 E HA 0.571 4.921 4.350 -0.000 0.000 0.270 209 E C -1.757 174.884 176.600 0.069 0.000 0.906 209 E CA -0.543 55.895 56.400 0.062 0.000 0.761 209 E CB 1.935 31.683 29.700 0.080 0.000 1.116 209 E HN 0.307 nan 8.360 nan 0.000 0.408 210 V N 2.781 122.731 119.914 0.058 0.000 2.656 210 V HA 0.869 4.989 4.120 -0.000 0.000 0.307 210 V C -0.547 175.567 176.094 0.034 0.000 1.051 210 V CA -0.464 61.867 62.300 0.052 0.000 0.893 210 V CB 1.512 33.343 31.823 0.013 0.000 0.999 210 V HN 0.845 nan 8.190 nan 0.000 0.426 211 A N 3.448 126.301 122.820 0.055 0.000 2.609 211 A HA 0.980 5.300 4.320 -0.000 0.000 0.291 211 A C -1.123 176.472 177.584 0.019 0.000 1.096 211 A CA -0.348 51.639 52.037 -0.082 0.000 0.684 211 A CB 2.183 21.027 19.000 -0.260 0.000 1.282 211 A HN 1.728 nan 8.150 nan 0.000 0.412 212 V N -1.543 118.307 119.914 -0.105 0.000 2.962 212 V HA 0.786 4.906 4.120 -0.000 0.000 0.313 212 V C -0.821 175.320 176.094 0.079 0.000 1.099 212 V CA -0.887 61.449 62.300 0.060 0.000 0.971 212 V CB 1.687 33.575 31.823 0.108 0.000 1.028 212 V HN 0.797 nan 8.190 nan 0.000 0.430 213 L N 2.792 124.140 121.223 0.207 0.000 2.270 213 L HA 0.455 4.795 4.340 -0.000 0.000 0.286 213 L C -0.360 176.588 176.870 0.130 0.000 1.059 213 L CA -0.065 54.903 54.840 0.214 0.000 0.839 213 L CB 0.698 42.909 42.059 0.255 0.000 1.221 213 L HN 0.772 nan 8.230 nan 0.000 0.431 214 D N 2.865 123.331 120.400 0.112 0.000 2.380 214 D HA 0.235 4.875 4.640 -0.000 0.000 0.230 214 D C 0.902 177.242 176.300 0.067 0.000 1.154 214 D CA -0.234 53.816 54.000 0.083 0.000 0.859 214 D CB 1.894 42.749 40.800 0.092 0.000 1.045 214 D HN 0.532 nan 8.370 nan 0.000 0.495 215 A N 4.354 127.180 122.820 0.011 0.000 2.172 215 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 215 A C 1.867 179.494 177.584 0.072 0.000 1.154 215 A CA 0.607 52.656 52.037 0.020 0.000 0.701 215 A CB -0.272 18.700 19.000 -0.047 0.000 0.789 215 A HN 0.546 nan 8.150 nan 0.000 0.465 216 N N 0.053 118.804 118.700 0.084 0.000 2.463 216 N HA -0.025 4.715 4.740 -0.000 0.000 0.181 216 N C 0.211 175.904 175.510 0.304 0.000 1.078 216 N CA 0.148 53.288 53.050 0.149 0.000 0.902 216 N CB -0.102 38.440 38.487 0.092 0.000 0.970 216 N HN 0.251 nan 8.380 nan 0.000 0.451 217 R N 0.911 121.538 120.500 0.212 0.000 2.543 217 R HA 0.115 4.455 4.340 -0.000 0.000 0.277 217 R C -1.468 174.921 176.300 0.149 0.000 1.074 217 R CA -1.421 54.769 56.100 0.151 0.000 1.076 217 R CB -0.288 30.072 30.300 0.101 0.000 0.993 217 R HN 0.096 nan 8.270 nan 0.000 0.459 218 P HA -0.076 nan 4.420 nan 0.000 0.214 218 P C 0.941 178.208 177.300 -0.054 0.000 1.162 218 P CA 1.401 64.296 63.100 -0.342 0.000 0.879 218 P CB 0.352 31.825 31.700 -0.378 0.000 0.786 219 R N -1.866 118.628 120.500 -0.008 0.000 2.502 219 R HA 0.233 4.573 4.340 -0.000 0.000 0.174 219 R C 0.338 176.673 176.300 0.058 0.000 1.201 219 R CA -0.097 56.026 56.100 0.040 0.000 1.151 219 R CB 0.488 30.791 30.300 0.005 0.000 1.202 219 R HN -0.125 nan 8.270 nan 0.000 0.509 220 R N 1.039 121.565 120.500 0.043 0.000 2.220 220 R HA 0.255 4.595 4.340 -0.000 0.000 0.340 220 R C 0.292 176.664 176.300 0.119 0.000 1.076 220 R CA 0.167 56.310 56.100 0.071 0.000 0.920 220 R CB 1.498 31.833 30.300 0.058 0.000 1.062 220 R HN 0.360 nan 8.270 nan 0.000 0.469 221 A N 4.296 127.208 122.820 0.153 0.000 2.067 221 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 221 A C 0.540 178.246 177.584 0.204 0.000 1.156 221 A CA 0.250 52.384 52.037 0.163 0.000 0.683 221 A CB 0.008 19.101 19.000 0.155 0.000 0.808 221 A HN 0.634 nan 8.150 nan 0.000 0.455 222 F N 2.135 122.154 119.950 0.114 0.000 2.504 222 F HA 0.420 4.947 4.527 -0.000 0.000 0.369 222 F C 0.696 176.563 175.800 0.111 0.000 1.082 222 F CA -0.273 57.808 58.000 0.136 0.000 1.216 222 F CB 0.490 39.566 39.000 0.127 0.000 1.108 222 F HN 0.325 nan 8.300 nan 0.000 0.554 223 R N 5.679 125.918 120.500 -0.436 0.000 2.548 223 R HA 0.525 4.865 4.340 -0.000 0.000 0.280 223 R C -1.394 174.655 176.300 -0.419 0.000 1.061 223 R CA -1.084 54.848 56.100 -0.279 0.000 0.915 223 R CB 1.351 31.610 30.300 -0.067 0.000 1.210 223 R HN 0.599 nan 8.270 nan 0.000 0.442 224 R N 2.388 122.745 120.500 -0.237 0.000 2.490 224 R HA 0.405 4.745 4.340 -0.000 0.000 0.278 224 R C -0.200 176.061 176.300 -0.066 0.000 1.069 224 R CA -0.383 55.635 56.100 -0.137 0.000 1.080 224 R CB 0.886 31.195 30.300 0.014 0.000 1.030 224 R HN 0.523 nan 8.270 nan 0.000 0.491 225 I N 2.210 122.753 120.570 -0.045 0.000 2.390 225 I HA 0.220 4.390 4.170 -0.000 0.000 0.283 225 I C 0.068 176.182 176.117 -0.005 0.000 1.016 225 I CA -0.414 60.871 61.300 -0.025 0.000 1.151 225 I CB 1.653 39.632 38.000 -0.034 0.000 1.293 225 I HN 0.708 nan 8.210 nan 0.000 0.458 226 T N 1.391 115.947 114.554 0.003 0.000 2.887 226 T HA 0.817 5.167 4.350 -0.000 0.000 0.292 226 T C 0.548 175.253 174.700 0.008 0.000 1.087 226 T CA -0.053 62.054 62.100 0.011 0.000 1.009 226 T CB 1.891 70.772 68.868 0.022 0.000 1.203 226 T HN 0.904 nan 8.240 nan 0.000 0.518 227 G N 1.886 110.692 108.800 0.010 0.000 2.634 227 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.309 227 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.309 227 G C 1.290 176.192 174.900 0.003 0.000 1.265 227 G CA 2.124 47.228 45.100 0.007 0.000 0.998 227 G HN 2.018 nan 8.290 nan 0.000 0.551 228 S N 0.594 116.296 115.700 0.003 0.000 2.359 228 S HA 0.004 4.474 4.470 -0.000 0.000 0.222 228 S C 2.814 177.413 174.600 -0.001 0.000 1.038 228 S CA 3.225 61.426 58.200 0.001 0.000 1.051 228 S CB -1.241 61.960 63.200 0.002 0.000 0.944 228 S HN 2.239 nan 8.310 nan 0.000 0.433 229 A N 2.540 125.361 122.820 0.000 0.000 1.894 229 A HA -0.184 4.136 4.320 -0.000 0.000 0.220 229 A C 2.298 179.878 177.584 -0.008 0.000 1.237 229 A CA 2.202 54.237 52.037 -0.002 0.000 0.660 229 A CB -1.322 17.677 19.000 -0.001 0.000 0.835 229 A HN 0.584 nan 8.150 nan 0.000 0.461 230 L N -0.708 120.510 121.223 -0.008 0.000 1.989 230 L HA -0.227 4.113 4.340 -0.000 0.000 0.211 230 L C 2.534 179.396 176.870 -0.013 0.000 1.071 230 L CA 2.956 57.788 54.840 -0.012 0.000 0.749 230 L CB -1.027 41.028 42.059 -0.007 0.000 0.890 230 L HN 0.539 nan 8.230 nan 0.000 0.431 231 Q N -0.207 119.588 119.800 -0.009 0.000 2.133 231 Q HA -0.223 4.117 4.340 -0.000 0.000 0.208 231 Q C 2.091 178.084 176.000 -0.011 0.000 0.991 231 Q CA 2.365 58.163 55.803 -0.009 0.000 0.867 231 Q CB -0.587 28.148 28.738 -0.005 0.000 0.911 231 Q HN 0.652 nan 8.270 nan 0.000 0.417 232 A N -0.581 122.232 122.820 -0.010 0.000 2.070 232 A HA -0.086 4.234 4.320 -0.000 0.000 0.220 232 A C 1.882 179.457 177.584 -0.015 0.000 1.159 232 A CA 1.232 53.263 52.037 -0.010 0.000 0.656 232 A CB -0.428 18.568 19.000 -0.007 0.000 0.800 232 A HN 0.455 nan 8.150 nan 0.000 0.453 233 L N -1.024 120.187 121.223 -0.021 0.000 2.477 233 L HA 0.195 4.535 4.340 -0.000 0.000 0.220 233 L C 0.798 177.649 176.870 -0.033 0.000 1.106 233 L CA -0.151 54.671 54.840 -0.030 0.000 0.851 233 L CB -0.157 41.877 42.059 -0.041 0.000 0.994 233 L HN 0.271 nan 8.230 nan 0.000 0.462 234 L N 0.000 121.207 121.223 -0.027 0.000 2.949 234 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 234 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 234 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502