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_F 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 0.000 176.309 176.300 0.015 0.000 1.140 9 M CA 0.000 55.304 55.300 0.006 0.000 0.988 9 M CB 0.000 32.604 32.600 0.007 0.000 1.302 10 E N 1.395 121.607 120.200 0.020 0.000 2.077 10 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 10 E C 1.690 178.309 176.600 0.031 0.000 0.989 10 E CA 2.341 58.759 56.400 0.029 0.000 0.800 10 E CB -0.029 29.687 29.700 0.026 0.000 0.746 10 E HN 0.671 nan 8.360 nan 0.000 0.452 11 Q N -0.690 119.122 119.800 0.020 0.000 2.084 11 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 11 Q C 2.041 178.047 176.000 0.011 0.000 0.978 11 Q CA 1.455 57.268 55.803 0.017 0.000 0.844 11 Q CB -0.198 28.546 28.738 0.010 0.000 0.898 11 Q HN 0.360 nan 8.270 nan 0.000 0.426 12 A N 0.405 123.225 122.820 0.000 0.000 1.902 12 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 12 A C 2.001 179.565 177.584 -0.032 0.000 1.181 12 A CA 1.463 53.487 52.037 -0.021 0.000 0.623 12 A CB -0.441 18.541 19.000 -0.029 0.000 0.818 12 A HN 0.375 nan 8.150 nan 0.000 0.443 13 M N -0.923 118.674 119.600 -0.004 0.000 2.159 13 M HA -0.068 4.412 4.480 -0.000 0.000 0.263 13 M C 2.180 178.541 176.300 0.101 0.000 1.063 13 M CA 1.411 56.728 55.300 0.028 0.000 1.110 13 M CB -1.200 31.463 32.600 0.105 0.000 1.374 13 M HN 0.507 nan 8.290 nan 0.000 0.411 14 R N 0.402 120.953 120.500 0.084 0.000 2.081 14 R HA -0.142 4.198 4.340 -0.000 0.000 0.235 14 R C 1.943 178.287 176.300 0.073 0.000 1.131 14 R CA 1.426 57.583 56.100 0.095 0.000 0.960 14 R CB 0.007 30.345 30.300 0.063 0.000 0.856 14 R HN 0.466 nan 8.270 nan 0.000 0.436 15 E N -0.330 119.888 120.200 0.030 0.000 2.150 15 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 15 E C 2.131 178.727 176.600 -0.006 0.000 0.985 15 E CA 0.901 57.306 56.400 0.008 0.000 0.814 15 E CB 0.077 29.771 29.700 -0.010 0.000 0.752 15 E HN 0.353 nan 8.360 nan 0.000 0.466 16 R N 0.379 120.860 120.500 -0.032 0.000 2.075 16 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 16 R C 2.610 178.961 176.300 0.086 0.000 1.126 16 R CA 1.207 57.252 56.100 -0.092 0.000 0.963 16 R CB -0.399 29.660 30.300 -0.403 0.000 0.858 16 R HN -0.013 nan 8.270 nan 0.000 0.435 17 S N 0.774 116.647 115.700 0.289 0.000 2.368 17 S HA -0.202 4.268 4.470 -0.000 0.000 0.225 17 S C 1.909 176.522 174.600 0.022 0.000 1.030 17 S CA 1.583 59.992 58.200 0.349 0.000 0.999 17 S CB -0.057 63.401 63.200 0.430 0.000 0.844 17 S HN 0.228 nan 8.310 nan 0.000 0.459 18 E N 1.128 121.351 120.200 0.039 0.000 2.047 18 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 18 E C 2.009 178.578 176.600 -0.052 0.000 0.987 18 E CA 1.254 57.653 56.400 -0.001 0.000 0.799 18 E CB -0.627 29.083 29.700 0.017 0.000 0.752 18 E HN 0.579 nan 8.360 nan 0.000 0.449 19 L N -0.312 120.881 121.223 -0.051 0.000 2.012 19 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 19 L C 2.221 179.027 176.870 -0.106 0.000 1.073 19 L CA 1.920 56.725 54.840 -0.059 0.000 0.748 19 L CB -0.429 41.605 42.059 -0.042 0.000 0.891 19 L HN 0.248 nan 8.230 nan 0.000 0.431 20 A N -0.298 122.398 122.820 -0.207 0.000 1.873 20 A HA -0.241 4.079 4.320 -0.000 0.000 0.215 20 A C 2.424 179.786 177.584 -0.369 0.000 1.186 20 A CA 1.670 53.498 52.037 -0.350 0.000 0.616 20 A CB -0.671 17.902 19.000 -0.711 0.000 0.823 20 A HN 0.483 nan 8.150 nan 0.000 0.442 21 R N -0.143 120.099 120.500 -0.430 0.000 2.091 21 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 21 R C 2.177 178.449 176.300 -0.047 0.000 1.136 21 R CA 1.987 58.000 56.100 -0.144 0.000 0.959 21 R CB -0.226 30.057 30.300 -0.027 0.000 0.856 21 R HN 0.537 nan 8.270 nan 0.000 0.437 22 K N -1.114 119.255 120.400 -0.052 0.000 2.025 22 K HA -0.078 4.242 4.320 -0.000 0.000 0.207 22 K C 2.067 178.662 176.600 -0.009 0.000 1.049 22 K CA 1.317 57.593 56.287 -0.018 0.000 0.933 22 K CB -0.292 32.198 32.500 -0.017 0.000 0.714 22 K HN 0.329 nan 8.250 nan 0.000 0.438 23 G N 1.581 110.369 108.800 -0.021 0.000 2.446 23 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 23 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 23 G C 1.513 176.428 174.900 0.026 0.000 1.168 23 G CA 0.829 45.929 45.100 0.001 0.000 0.771 23 G HN 0.146 nan 8.290 nan 0.000 0.551 24 I N 1.363 121.951 120.570 0.029 0.000 2.252 24 I HA -0.132 4.038 4.170 -0.000 0.000 0.245 24 I C 3.243 179.392 176.117 0.053 0.000 1.102 24 I CA 0.935 62.272 61.300 0.061 0.000 1.385 24 I CB -0.230 37.824 38.000 0.090 0.000 1.064 24 I HN 0.232 nan 8.210 nan 0.000 0.414 25 A N 0.415 123.260 122.820 0.041 0.000 2.070 25 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 25 A C 2.382 179.986 177.584 0.033 0.000 1.159 25 A CA 1.349 53.408 52.037 0.037 0.000 0.656 25 A CB -0.608 18.410 19.000 0.032 0.000 0.800 25 A HN 0.366 nan 8.150 nan 0.000 0.453 26 R N -0.965 119.554 120.500 0.032 0.000 2.297 26 R HA 0.309 4.649 4.340 -0.000 0.000 0.197 26 R C 0.752 177.075 176.300 0.039 0.000 0.943 26 R CA 0.552 56.670 56.100 0.030 0.000 1.038 26 R CB -0.115 30.199 30.300 0.023 0.000 0.957 26 R HN 0.484 nan 8.270 nan 0.000 0.484 27 A N 0.849 123.700 122.820 0.052 0.000 2.252 27 A HA 0.355 4.675 4.320 -0.000 0.000 0.305 27 A C -0.548 177.071 177.584 0.058 0.000 1.097 27 A CA -0.530 51.548 52.037 0.068 0.000 0.849 27 A CB 0.618 19.678 19.000 0.099 0.000 1.142 27 A HN 0.190 nan 8.150 nan 0.000 0.499 28 K N 0.421 120.860 120.400 0.065 0.000 2.168 28 K HA 0.384 4.703 4.320 -0.000 0.000 0.258 28 K C -0.138 176.485 176.600 0.039 0.000 1.010 28 K CA -0.049 56.268 56.287 0.049 0.000 0.929 28 K CB 0.685 33.217 32.500 0.054 0.000 0.998 28 K HN 0.599 nan 8.250 nan 0.000 0.479 29 S N 0.586 116.303 115.700 0.029 0.000 2.646 29 S HA 0.473 4.943 4.470 -0.000 0.000 0.276 29 S C -0.611 173.999 174.600 0.016 0.000 1.222 29 S CA -0.888 57.324 58.200 0.020 0.000 1.014 29 S CB 1.324 64.535 63.200 0.019 0.000 0.991 29 S HN 0.295 nan 8.310 nan 0.000 0.533 30 V N 1.904 121.826 119.914 0.012 0.000 2.888 30 V HA 0.667 4.787 4.120 -0.000 0.000 0.309 30 V C -0.629 175.490 176.094 0.042 0.000 1.114 30 V CA -0.873 61.440 62.300 0.022 0.000 0.940 30 V CB 1.752 33.568 31.823 -0.013 0.000 1.021 30 V HN 0.771 nan 8.190 nan 0.000 0.426 31 V N 0.521 120.475 119.914 0.066 0.000 2.823 31 V HA 1.068 5.188 4.120 -0.000 0.000 0.312 31 V C -0.231 175.922 176.094 0.099 0.000 1.072 31 V CA -0.769 61.574 62.300 0.070 0.000 0.937 31 V CB 1.835 33.674 31.823 0.025 0.000 1.013 31 V HN 1.435 nan 8.190 nan 0.000 0.430 32 A N 4.201 127.068 122.820 0.077 0.000 2.356 32 A HA 0.935 5.254 4.320 -0.000 0.000 0.310 32 A C -1.338 176.243 177.584 -0.006 0.000 1.075 32 A CA -0.547 51.467 52.037 -0.039 0.000 0.746 32 A CB 1.333 20.296 19.000 -0.061 0.000 1.221 32 A HN 0.963 nan 8.150 nan 0.000 0.443 33 L N 1.694 122.903 121.223 -0.024 0.000 2.385 33 L HA 0.697 5.037 4.340 -0.000 0.000 0.273 33 L C 0.582 177.545 176.870 0.156 0.000 0.990 33 L CA -0.202 54.709 54.840 0.118 0.000 0.821 33 L CB 1.802 43.974 42.059 0.188 0.000 1.279 33 L HN 0.840 nan 8.230 nan 0.000 0.412 34 A N 2.996 125.937 122.820 0.202 0.000 2.450 34 A HA 0.535 4.855 4.320 -0.000 0.000 0.255 34 A C -0.875 176.902 177.584 0.322 0.000 1.096 34 A CA 0.094 52.243 52.037 0.188 0.000 0.778 34 A CB -0.202 18.897 19.000 0.165 0.000 1.031 34 A HN 0.717 nan 8.150 nan 0.000 0.494 35 Y N -0.969 119.378 120.300 0.078 0.000 2.669 35 Y HA 0.648 5.198 4.550 -0.000 0.000 0.335 35 Y C 0.917 176.830 175.900 0.021 0.000 1.116 35 Y CA -0.461 57.666 58.100 0.044 0.000 1.081 35 Y CB 0.979 39.448 38.460 0.014 0.000 1.297 35 Y HN 0.632 nan 8.280 nan 0.000 0.484 36 A N 0.892 123.745 122.820 0.054 0.000 1.940 36 A HA 0.006 4.326 4.320 -0.000 0.000 0.219 36 A C 1.866 179.299 177.584 -0.251 0.000 1.176 36 A CA 1.976 53.979 52.037 -0.057 0.000 0.631 36 A CB -1.600 17.432 19.000 0.053 0.000 0.814 36 A HN 1.236 nan 8.150 nan 0.000 0.446 37 G N -2.344 106.142 108.800 -0.523 0.000 2.985 37 G HA2 0.457 4.417 3.960 -0.000 0.000 0.209 37 G HA3 0.457 4.417 3.960 -0.000 0.000 0.209 37 G C 0.686 175.148 174.900 -0.729 0.000 1.165 37 G CA 0.795 45.616 45.100 -0.464 0.000 0.776 37 G HN 1.436 nan 8.290 nan 0.000 0.541 38 G N -1.354 106.756 108.800 -1.150 0.000 2.366 38 G HA2 0.224 4.184 3.960 -0.000 0.000 0.190 38 G HA3 0.224 4.184 3.960 -0.000 0.000 0.190 38 G C -1.573 173.006 174.900 -0.534 0.000 1.299 38 G CA -0.076 44.650 45.100 -0.623 0.000 1.056 38 G HN 0.550 nan 8.290 nan 0.000 0.468 39 V N 0.868 120.696 119.914 -0.142 0.000 2.555 39 V HA 0.716 4.836 4.120 -0.000 0.000 0.302 39 V C -0.456 175.660 176.094 0.037 0.000 1.038 39 V CA -0.604 61.668 62.300 -0.047 0.000 0.887 39 V CB 1.438 33.142 31.823 -0.199 0.000 0.991 39 V HN 0.941 nan 8.190 nan 0.000 0.434 40 L N 5.232 126.467 121.223 0.020 0.000 2.307 40 L HA 0.694 5.034 4.340 -0.000 0.000 0.284 40 L C -1.199 175.521 176.870 -0.250 0.000 1.023 40 L CA 0.188 54.990 54.840 -0.064 0.000 0.810 40 L CB 1.087 43.096 42.059 -0.083 0.000 1.231 40 L HN 0.438 nan 8.230 nan 0.000 0.423 41 F N 4.797 124.792 119.950 0.075 0.000 2.427 41 F HA 0.671 5.198 4.527 -0.000 0.000 0.346 41 F C -0.233 175.586 175.800 0.032 0.000 1.120 41 F CA -0.652 57.387 58.000 0.066 0.000 1.033 41 F CB 1.949 41.012 39.000 0.105 0.000 1.126 41 F HN 0.140 nan 8.300 nan 0.000 0.462 42 V N 2.869 122.899 119.914 0.193 0.000 2.525 42 V HA 0.839 4.959 4.120 -0.000 0.000 0.299 42 V C -0.589 175.560 176.094 0.092 0.000 1.034 42 V CA -0.886 61.478 62.300 0.108 0.000 0.863 42 V CB 1.476 33.326 31.823 0.046 0.000 0.999 42 V HN 0.891 nan 8.190 nan 0.000 0.423 43 A N 3.111 125.978 122.820 0.078 0.000 2.386 43 A HA 0.740 5.060 4.320 -0.000 0.000 0.311 43 A C -0.335 177.276 177.584 0.045 0.000 1.068 43 A CA -0.680 51.390 52.037 0.055 0.000 0.743 43 A CB 1.094 20.123 19.000 0.048 0.000 1.258 43 A HN 0.803 nan 8.150 nan 0.000 0.429 44 E N 1.576 121.798 120.200 0.036 0.000 2.383 44 E HA 0.101 4.451 4.350 -0.000 0.000 0.257 44 E C -0.806 175.821 176.600 0.044 0.000 1.079 44 E CA 0.240 56.661 56.400 0.034 0.000 0.934 44 E CB 0.259 29.977 29.700 0.029 0.000 0.978 44 E HN 0.444 nan 8.360 nan 0.000 0.462 45 N N 4.871 123.597 118.700 0.043 0.000 2.599 45 N HA 0.176 4.916 4.740 -0.000 0.000 0.283 45 N C -2.505 173.025 175.510 0.034 0.000 1.160 45 N CA -1.812 51.268 53.050 0.049 0.000 0.869 45 N CB 1.486 40.014 38.487 0.068 0.000 1.448 45 N HN 0.054 nan 8.380 nan 0.000 0.535 46 P HA -0.007 nan 4.420 nan 0.000 0.218 46 P C 0.369 177.672 177.300 0.005 0.000 1.152 46 P CA 0.517 63.624 63.100 0.012 0.000 0.826 46 P CB 0.221 31.924 31.700 0.005 0.000 0.790 47 S N 0.446 116.146 115.700 -0.001 0.000 2.558 47 S HA -0.030 4.440 4.470 -0.000 0.000 0.288 47 S C 1.626 176.226 174.600 0.000 0.000 1.318 47 S CA -0.346 57.844 58.200 -0.017 0.000 1.056 47 S CB 0.325 63.496 63.200 -0.048 0.000 0.853 47 S HN 0.123 nan 8.310 nan 0.000 0.505 48 R N 2.074 122.570 120.500 -0.006 0.000 2.127 48 R HA 0.041 4.381 4.340 -0.000 0.000 0.217 48 R C 1.474 177.783 176.300 0.015 0.000 1.074 48 R CA 1.349 57.453 56.100 0.007 0.000 0.991 48 R CB -0.476 29.825 30.300 0.002 0.000 0.895 48 R HN 0.666 nan 8.270 nan 0.000 0.450 49 S N -0.016 115.685 115.700 0.001 0.000 2.628 49 S HA 0.298 4.768 4.470 -0.000 0.000 0.246 49 S C 0.559 175.169 174.600 0.016 0.000 1.062 49 S CA -0.709 57.499 58.200 0.012 0.000 1.028 49 S CB 0.228 63.429 63.200 0.001 0.000 0.985 49 S HN 0.075 nan 8.310 nan 0.000 0.551 50 L N 2.633 123.834 121.223 -0.037 0.000 2.265 50 L HA 0.493 4.833 4.340 -0.000 0.000 0.288 50 L C -0.306 176.631 176.870 0.113 0.000 1.058 50 L CA -0.277 54.515 54.840 -0.081 0.000 0.809 50 L CB 1.036 42.827 42.059 -0.446 0.000 1.179 50 L HN 0.201 nan 8.230 nan 0.000 0.429 51 Q N 2.763 122.754 119.800 0.318 0.000 2.309 51 Q HA 0.315 4.655 4.340 -0.000 0.000 0.264 51 Q C -0.074 176.205 176.000 0.465 0.000 1.008 51 Q CA -0.690 55.304 55.803 0.318 0.000 0.853 51 Q CB 2.215 31.097 28.738 0.239 0.000 1.314 51 Q HN 0.514 nan 8.270 nan 0.000 0.448 52 K N 0.976 121.554 120.400 0.298 0.000 2.374 52 K HA 0.346 4.666 4.320 -0.000 0.000 0.202 52 K C -0.015 176.597 176.600 0.021 0.000 1.040 52 K CA 0.082 56.449 56.287 0.134 0.000 1.085 52 K CB 0.685 33.154 32.500 -0.053 0.000 0.873 52 K HN 0.362 nan 8.250 nan 0.000 0.539 53 I N 0.867 121.496 120.570 0.099 0.000 2.569 53 I HA 0.318 4.488 4.170 -0.000 0.000 0.296 53 I C -0.724 175.464 176.117 0.118 0.000 1.028 53 I CA -0.948 60.374 61.300 0.036 0.000 1.082 53 I CB 2.158 40.178 38.000 0.034 0.000 1.264 53 I HN 0.010 nan 8.210 nan 0.000 0.429 54 S N 3.672 119.356 115.700 -0.026 0.000 2.547 54 S HA 0.262 4.731 4.470 -0.000 0.000 0.270 54 S C -1.247 172.848 174.600 -0.841 0.000 1.150 54 S CA -0.736 57.251 58.200 -0.355 0.000 0.850 54 S CB 1.741 64.831 63.200 -0.184 0.000 1.118 54 S HN 0.691 nan 8.310 nan 0.000 0.461 55 E N 2.233 121.640 120.200 -1.321 0.000 2.373 55 E HA 0.323 4.673 4.350 -0.000 0.000 0.267 55 E C 0.158 176.579 176.600 -0.298 0.000 1.032 55 E CA -0.207 55.673 56.400 -0.867 0.000 0.889 55 E CB 0.560 29.856 29.700 -0.672 0.000 0.984 55 E HN 0.656 nan 8.360 nan 0.000 0.425 56 L N 3.374 124.559 121.223 -0.064 0.000 2.515 56 L HA 0.265 4.605 4.340 -0.000 0.000 0.202 56 L C 0.071 177.069 176.870 0.214 0.000 1.056 56 L CA -0.024 54.859 54.840 0.072 0.000 0.847 56 L CB 0.375 42.535 42.059 0.167 0.000 1.131 56 L HN 0.583 nan 8.230 nan 0.000 0.484 57 Y N -0.733 119.593 120.300 0.043 0.000 2.840 57 Y HA 0.145 4.694 4.550 -0.000 0.000 0.324 57 Y C 0.372 176.322 175.900 0.083 0.000 1.378 57 Y CA -1.075 57.063 58.100 0.063 0.000 1.077 57 Y CB 0.746 39.256 38.460 0.084 0.000 1.361 57 Y HN -0.088 nan 8.280 nan 0.000 0.459 58 D N 0.283 120.598 120.400 -0.142 0.000 2.204 58 D HA -0.200 4.440 4.640 -0.000 0.000 0.189 58 D C 1.050 177.395 176.300 0.075 0.000 1.006 58 D CA 1.925 55.898 54.000 -0.044 0.000 0.855 58 D CB 0.108 40.904 40.800 -0.007 0.000 0.946 58 D HN 0.368 nan 8.370 nan 0.000 0.448 59 R N -0.250 120.311 120.500 0.101 0.000 2.509 59 R HA 0.250 4.590 4.340 -0.000 0.000 0.300 59 R C -0.444 175.944 176.300 0.146 0.000 0.985 59 R CA -0.028 56.101 56.100 0.048 0.000 1.092 59 R CB 1.365 31.555 30.300 -0.183 0.000 1.237 59 R HN 0.046 nan 8.270 nan 0.000 0.546 60 V N 0.141 120.187 119.914 0.219 0.000 2.487 60 V HA 0.660 4.780 4.120 -0.000 0.000 0.298 60 V C 0.384 176.648 176.094 0.283 0.000 1.028 60 V CA -0.936 61.519 62.300 0.258 0.000 0.860 60 V CB 1.893 33.869 31.823 0.255 0.000 0.991 60 V HN 0.266 nan 8.190 nan 0.000 0.427 61 G N 2.422 111.440 108.800 0.363 0.000 2.600 61 G HA2 0.805 4.765 3.960 -0.000 0.000 0.303 61 G HA3 0.805 4.765 3.960 -0.000 0.000 0.303 61 G C -1.806 173.259 174.900 0.275 0.000 1.253 61 G CA -0.659 44.644 45.100 0.337 0.000 0.974 61 G HN 0.611 nan 8.290 nan 0.000 0.483 62 F N 0.221 120.051 119.950 -0.200 0.000 2.581 62 F HA 0.736 5.263 4.527 -0.000 0.000 0.311 62 F C -0.449 175.091 175.800 -0.433 0.000 1.113 62 F CA -0.719 57.163 58.000 -0.196 0.000 0.935 62 F CB 2.061 40.997 39.000 -0.107 0.000 1.232 62 F HN 0.800 nan 8.300 nan 0.000 0.445 63 A N 3.905 126.199 122.820 -0.876 0.000 2.515 63 A HA 0.977 5.297 4.320 -0.000 0.000 0.298 63 A C -1.794 175.216 177.584 -0.956 0.000 1.059 63 A CA -0.202 51.403 52.037 -0.720 0.000 0.698 63 A CB 1.459 20.265 19.000 -0.324 0.000 1.289 63 A HN 1.649 nan 8.150 nan 0.000 0.404 64 A N 0.237 122.568 122.820 -0.814 0.000 2.539 64 A HA 0.963 5.283 4.320 -0.000 0.000 0.296 64 A C -0.388 176.773 177.584 -0.706 0.000 1.073 64 A CA 0.024 51.547 52.037 -0.856 0.000 0.700 64 A CB 1.437 19.785 19.000 -1.087 0.000 1.296 64 A HN 2.518 nan 8.150 nan 0.000 0.405 65 A N 0.121 122.705 122.820 -0.393 0.000 2.380 65 A HA 1.018 5.338 4.320 -0.000 0.000 0.315 65 A C 0.482 178.121 177.584 0.090 0.000 1.101 65 A CA 0.237 52.187 52.037 -0.145 0.000 0.771 65 A CB 1.209 20.178 19.000 -0.053 0.000 1.287 65 A HN 2.892 nan 8.150 nan 0.000 0.436 66 G N 0.472 109.425 108.800 0.254 0.000 2.295 66 G HA2 0.022 3.982 3.960 -0.000 0.000 0.195 66 G HA3 0.022 3.982 3.960 -0.000 0.000 0.195 66 G C -0.401 174.707 174.900 0.346 0.000 1.269 66 G CA -0.228 45.041 45.100 0.281 0.000 1.170 66 G HN 0.861 nan 8.290 nan 0.000 0.511 67 K N 0.568 121.068 120.400 0.166 0.000 2.349 67 K HA 0.421 4.740 4.320 -0.000 0.000 0.289 67 K C 1.239 177.639 176.600 -0.333 0.000 1.064 67 K CA -0.184 56.092 56.287 -0.020 0.000 0.947 67 K CB 0.255 32.700 32.500 -0.092 0.000 1.007 67 K HN 0.448 nan 8.250 nan 0.000 0.478 68 F N 5.428 125.039 119.950 -0.565 0.000 2.069 68 F HA -0.291 4.236 4.527 -0.000 0.000 0.298 68 F C 1.717 176.958 175.800 -0.930 0.000 1.113 68 F CA 2.499 59.799 58.000 -1.168 0.000 1.214 68 F CB -0.323 38.381 39.000 -0.493 0.000 0.978 68 F HN 0.827 nan 8.300 nan 0.000 0.474 69 N N -0.439 118.003 118.700 -0.431 0.000 2.192 69 N HA -0.241 4.499 4.740 -0.000 0.000 0.188 69 N C 1.480 176.686 175.510 -0.507 0.000 1.013 69 N CA 1.886 54.693 53.050 -0.405 0.000 0.863 69 N CB -0.648 37.749 38.487 -0.151 0.000 0.990 69 N HN 0.540 nan 8.380 nan 0.000 0.430 70 E N -0.263 119.593 120.200 -0.573 0.000 2.051 70 E HA -0.108 4.241 4.350 -0.000 0.000 0.189 70 E C 1.603 178.036 176.600 -0.278 0.000 0.979 70 E CA 1.275 57.272 56.400 -0.672 0.000 0.803 70 E CB -0.237 28.855 29.700 -1.014 0.000 0.761 70 E HN 0.690 nan 8.360 nan 0.000 0.451 71 F N 0.886 120.742 119.950 -0.156 0.000 2.456 71 F HA 0.094 4.621 4.527 -0.000 0.000 0.298 71 F C 1.566 177.324 175.800 -0.071 0.000 1.104 71 F CA 0.807 58.807 58.000 0.000 0.000 1.435 71 F CB -0.577 38.462 39.000 0.065 0.000 1.078 71 F HN -0.128 nan 8.300 nan 0.000 0.546 72 D N 0.591 120.761 120.400 -0.384 0.000 2.117 72 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 72 D C 1.975 178.160 176.300 -0.191 0.000 0.982 72 D CA 1.329 55.097 54.000 -0.386 0.000 0.828 72 D CB -0.275 39.973 40.800 -0.919 0.000 0.967 72 D HN 0.133 nan 8.370 nan 0.000 0.464 73 N N -0.050 118.566 118.700 -0.140 0.000 2.061 73 N HA -0.144 4.596 4.740 -0.000 0.000 0.193 73 N C 1.980 177.542 175.510 0.087 0.000 1.030 73 N CA 0.829 53.883 53.050 0.006 0.000 0.856 73 N CB -0.249 38.303 38.487 0.108 0.000 1.023 73 N HN 0.322 nan 8.380 nan 0.000 0.424 74 L N 0.697 122.024 121.223 0.174 0.000 2.093 74 L HA -0.072 4.267 4.340 -0.000 0.000 0.208 74 L C 2.672 179.645 176.870 0.171 0.000 1.085 74 L CA 0.707 55.711 54.840 0.272 0.000 0.755 74 L CB -0.308 41.946 42.059 0.324 0.000 0.904 74 L HN 0.151 nan 8.230 nan 0.000 0.435 75 R N 0.549 120.957 120.500 -0.152 0.000 2.080 75 R HA -0.182 4.158 4.340 -0.000 0.000 0.236 75 R C 2.478 178.628 176.300 -0.250 0.000 1.137 75 R CA 1.645 57.373 56.100 -0.619 0.000 0.943 75 R CB -0.088 29.760 30.300 -0.754 0.000 0.846 75 R HN 0.268 nan 8.270 nan 0.000 0.431 76 R N -0.799 119.622 120.500 -0.132 0.000 2.096 76 R HA -0.067 4.273 4.340 -0.000 0.000 0.235 76 R C 2.370 178.663 176.300 -0.012 0.000 1.127 76 R CA 1.257 57.317 56.100 -0.067 0.000 0.968 76 R CB -0.453 29.819 30.300 -0.047 0.000 0.861 76 R HN 0.401 nan 8.270 nan 0.000 0.440 77 G N 0.126 108.943 108.800 0.029 0.000 2.422 77 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.218 77 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.218 77 G C 1.461 176.380 174.900 0.031 0.000 1.146 77 G CA 0.788 45.918 45.100 0.049 0.000 0.769 77 G HN 0.451 nan 8.290 nan 0.000 0.547 78 G N 0.949 109.767 108.800 0.029 0.000 2.402 78 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.216 78 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.216 78 G C 1.761 176.692 174.900 0.052 0.000 1.162 78 G CA 0.695 45.771 45.100 -0.040 0.000 0.777 78 G HN 0.429 nan 8.290 nan 0.000 0.539 79 I N 0.242 120.828 120.570 0.026 0.000 2.226 79 I HA -0.185 3.984 4.170 -0.000 0.000 0.245 79 I C 2.824 178.977 176.117 0.061 0.000 1.100 79 I CA 1.419 62.745 61.300 0.044 0.000 1.374 79 I CB -0.156 37.839 38.000 -0.009 0.000 1.057 79 I HN 0.190 nan 8.210 nan 0.000 0.413 80 Q N 1.014 120.841 119.800 0.047 0.000 2.061 80 Q HA -0.274 4.066 4.340 -0.000 0.000 0.204 80 Q C 2.080 178.114 176.000 0.056 0.000 0.984 80 Q CA 2.106 57.935 55.803 0.043 0.000 0.846 80 Q CB -0.588 28.173 28.738 0.039 0.000 0.902 80 Q HN 0.490 nan 8.270 nan 0.000 0.421 81 F N 0.165 120.076 119.950 -0.066 0.000 2.075 81 F HA -0.120 4.407 4.527 -0.000 0.000 0.297 81 F C 1.966 177.709 175.800 -0.095 0.000 1.113 81 F CA 1.765 59.713 58.000 -0.086 0.000 1.218 81 F CB -0.774 38.138 39.000 -0.146 0.000 0.984 81 F HN 0.163 nan 8.300 nan 0.000 0.472 82 A N 0.208 123.042 122.820 0.023 0.000 1.865 82 A HA -0.234 4.086 4.320 -0.000 0.000 0.217 82 A C 1.984 179.415 177.584 -0.256 0.000 1.191 82 A CA 2.156 54.073 52.037 -0.200 0.000 0.623 82 A CB -1.200 17.758 19.000 -0.070 0.000 0.826 82 A HN 0.473 nan 8.150 nan 0.000 0.444 83 D N -0.793 119.615 120.400 0.014 0.000 2.144 83 D HA -0.083 4.557 4.640 -0.000 0.000 0.199 83 D C 2.035 178.359 176.300 0.041 0.000 0.984 83 D CA 1.764 55.846 54.000 0.137 0.000 0.834 83 D CB -0.625 40.247 40.800 0.120 0.000 0.955 83 D HN 0.420 nan 8.370 nan 0.000 0.465 84 T N 0.933 115.450 114.554 -0.062 0.000 2.737 84 T HA -0.097 4.253 4.350 -0.000 0.000 0.265 84 T C 1.937 176.582 174.700 -0.091 0.000 1.038 84 T CA 0.757 62.816 62.100 -0.068 0.000 1.144 84 T CB 0.145 68.943 68.868 -0.117 0.000 0.866 84 T HN -0.001 nan 8.240 nan 0.000 0.434 85 R N 0.867 121.204 120.500 -0.271 0.000 2.073 85 R HA 0.016 4.356 4.340 -0.000 0.000 0.234 85 R C 2.808 179.103 176.300 -0.008 0.000 1.134 85 R CA 1.541 57.531 56.100 -0.183 0.000 0.952 85 R CB -1.437 28.592 30.300 -0.452 0.000 0.850 85 R HN 0.504 nan 8.270 nan 0.000 0.433 86 G N -0.450 108.303 108.800 -0.078 0.000 2.442 86 G HA2 -0.319 3.641 3.960 -0.000 0.000 0.219 86 G HA3 -0.319 3.641 3.960 -0.000 0.000 0.219 86 G C 1.447 176.434 174.900 0.145 0.000 1.141 86 G CA 0.762 45.907 45.100 0.075 0.000 0.763 86 G HN 0.392 nan 8.290 nan 0.000 0.554 87 Y N 1.622 121.925 120.300 0.005 0.000 2.286 87 Y HA 0.284 4.834 4.550 -0.000 0.000 0.293 87 Y C 2.771 178.615 175.900 -0.093 0.000 1.124 87 Y CA 0.920 59.008 58.100 -0.021 0.000 1.178 87 Y CB -0.132 38.311 38.460 -0.028 0.000 1.010 87 Y HN 0.220 nan 8.280 nan 0.000 0.536 88 A N -1.365 121.357 122.820 -0.164 0.000 2.016 88 A HA 0.036 4.355 4.320 -0.000 0.000 0.217 88 A C 0.894 178.050 177.584 -0.715 0.000 1.162 88 A CA 1.096 52.858 52.037 -0.458 0.000 0.662 88 A CB -0.536 18.187 19.000 -0.461 0.000 0.812 88 A HN 0.535 nan 8.150 nan 0.000 0.450 89 Y N -1.417 118.809 120.300 -0.122 0.000 2.710 89 Y HA 0.504 5.054 4.550 -0.000 0.000 0.117 89 Y C 0.308 176.159 175.900 -0.082 0.000 0.875 89 Y CA -0.169 57.872 58.100 -0.099 0.000 1.795 89 Y CB 0.031 38.441 38.460 -0.084 0.000 1.154 89 Y HN 0.222 nan 8.280 nan 0.000 0.308 90 D N -1.771 118.723 120.400 0.157 0.000 2.596 90 D HA 0.343 4.983 4.640 -0.000 0.000 0.234 90 D C 0.328 176.707 176.300 0.131 0.000 1.181 90 D CA -0.524 53.532 54.000 0.093 0.000 0.856 90 D CB 1.445 42.283 40.800 0.063 0.000 1.498 90 D HN 0.144 nan 8.370 nan 0.000 0.446 91 R N 0.408 121.018 120.500 0.183 0.000 2.113 91 R HA -0.105 4.234 4.340 -0.000 0.000 0.244 91 R C 1.548 178.024 176.300 0.293 0.000 1.142 91 R CA 0.911 57.215 56.100 0.340 0.000 0.953 91 R CB -0.172 30.313 30.300 0.308 0.000 0.860 91 R HN 0.294 nan 8.270 nan 0.000 0.438 92 R N 0.958 121.553 120.500 0.158 0.000 2.293 92 R HA -0.069 4.271 4.340 -0.000 0.000 0.219 92 R C 0.923 177.266 176.300 0.072 0.000 1.091 92 R CA 0.906 57.052 56.100 0.078 0.000 1.004 92 R CB -0.247 30.019 30.300 -0.055 0.000 0.865 92 R HN 0.390 nan 8.270 nan 0.000 0.469 93 D N -0.094 120.340 120.400 0.057 0.000 2.348 93 D HA 0.001 4.641 4.640 -0.000 0.000 0.211 93 D C 0.135 176.415 176.300 -0.032 0.000 0.998 93 D CA 0.245 54.241 54.000 -0.005 0.000 0.873 93 D CB 0.614 41.393 40.800 -0.034 0.000 0.925 93 D HN -0.096 nan 8.370 nan 0.000 0.524 94 V N 1.976 121.873 119.914 -0.028 0.000 2.461 94 V HA 0.232 4.352 4.120 -0.000 0.000 0.275 94 V C 0.721 176.835 176.094 0.033 0.000 1.047 94 V CA -0.056 62.178 62.300 -0.110 0.000 0.955 94 V CB 1.194 32.720 31.823 -0.495 0.000 0.988 94 V HN 0.140 nan 8.190 nan 0.000 0.471 95 T N 1.188 115.762 114.554 0.034 0.000 2.906 95 T HA 0.567 4.917 4.350 -0.000 0.000 0.295 95 T C 1.128 175.864 174.700 0.060 0.000 1.075 95 T CA 0.005 62.151 62.100 0.078 0.000 1.005 95 T CB 1.862 70.767 68.868 0.062 0.000 1.136 95 T HN 0.618 nan 8.240 nan 0.000 0.498 96 G N 0.369 109.227 108.800 0.097 0.000 2.418 96 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.217 96 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.217 96 G C 1.434 176.257 174.900 -0.129 0.000 1.158 96 G CA 0.640 45.796 45.100 0.092 0.000 0.771 96 G HN 0.836 nan 8.290 nan 0.000 0.545 97 R N -0.036 120.353 120.500 -0.185 0.000 2.096 97 R HA -0.148 4.192 4.340 -0.000 0.000 0.240 97 R C 2.642 178.758 176.300 -0.308 0.000 1.139 97 R CA 2.038 57.870 56.100 -0.448 0.000 0.952 97 R CB -0.368 29.839 30.300 -0.155 0.000 0.854 97 R HN 0.493 nan 8.270 nan 0.000 0.436 98 Q N 0.152 119.866 119.800 -0.144 0.000 2.061 98 Q HA -0.183 4.157 4.340 -0.000 0.000 0.204 98 Q C 2.216 178.107 176.000 -0.181 0.000 0.984 98 Q CA 1.745 57.490 55.803 -0.096 0.000 0.846 98 Q CB -0.046 28.706 28.738 0.023 0.000 0.902 98 Q HN 0.349 nan 8.270 nan 0.000 0.421 99 L N -0.283 120.850 121.223 -0.151 0.000 2.056 99 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 99 L C 2.435 179.162 176.870 -0.238 0.000 1.078 99 L CA 1.226 55.919 54.840 -0.246 0.000 0.749 99 L CB -0.508 41.520 42.059 -0.051 0.000 0.901 99 L HN 0.263 nan 8.230 nan 0.000 0.433 100 A N -0.155 122.567 122.820 -0.163 0.000 1.883 100 A HA -0.278 4.042 4.320 -0.000 0.000 0.217 100 A C 2.173 179.673 177.584 -0.141 0.000 1.186 100 A CA 2.092 54.061 52.037 -0.112 0.000 0.624 100 A CB -0.786 17.968 19.000 -0.411 0.000 0.822 100 A HN 0.487 nan 8.150 nan 0.000 0.444 101 N N 0.176 118.737 118.700 -0.232 0.000 2.061 101 N HA -0.142 4.598 4.740 -0.000 0.000 0.193 101 N C 1.708 177.092 175.510 -0.210 0.000 1.030 101 N CA 1.796 54.731 53.050 -0.190 0.000 0.856 101 N CB -0.517 37.861 38.487 -0.183 0.000 1.023 101 N HN 0.210 nan 8.380 nan 0.000 0.424 102 V N 0.224 119.922 119.914 -0.360 0.000 2.548 102 V HA -0.174 3.946 4.120 -0.000 0.000 0.249 102 V C 1.585 177.478 176.094 -0.335 0.000 1.055 102 V CA 1.286 63.294 62.300 -0.487 0.000 1.065 102 V CB -0.574 30.632 31.823 -1.028 0.000 0.681 102 V HN 0.255 nan 8.190 nan 0.000 0.462 103 Y N 0.650 120.835 120.300 -0.192 0.000 2.200 103 Y HA -0.104 4.446 4.550 -0.000 0.000 0.290 103 Y C 2.517 178.368 175.900 -0.082 0.000 1.137 103 Y CA 1.122 59.165 58.100 -0.095 0.000 1.163 103 Y CB -1.238 37.204 38.460 -0.030 0.000 0.988 103 Y HN 0.284 nan 8.280 nan 0.000 0.518 104 A N -0.079 122.775 122.820 0.057 0.000 1.883 104 A HA -0.327 3.993 4.320 -0.000 0.000 0.217 104 A C 2.269 179.841 177.584 -0.020 0.000 1.186 104 A CA 2.154 54.190 52.037 -0.002 0.000 0.624 104 A CB -0.972 18.006 19.000 -0.036 0.000 0.822 104 A HN 0.559 nan 8.150 nan 0.000 0.444 105 Q N -1.028 118.743 119.800 -0.048 0.000 2.084 105 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 105 Q C 2.008 177.988 176.000 -0.034 0.000 0.978 105 Q CA 2.072 57.845 55.803 -0.050 0.000 0.844 105 Q CB -0.315 28.376 28.738 -0.079 0.000 0.898 105 Q HN 0.590 nan 8.270 nan 0.000 0.426 106 T N 1.429 115.963 114.554 -0.033 0.000 2.701 106 T HA -0.095 4.255 4.350 -0.000 0.000 0.263 106 T C 1.830 176.524 174.700 -0.010 0.000 1.040 106 T CA 1.210 63.298 62.100 -0.021 0.000 1.147 106 T CB -0.203 68.668 68.868 0.006 0.000 0.865 106 T HN 0.232 nan 8.240 nan 0.000 0.426 107 L N 0.653 121.893 121.223 0.028 0.000 2.093 107 L HA 0.006 4.346 4.340 -0.000 0.000 0.208 107 L C 2.936 179.844 176.870 0.063 0.000 1.085 107 L CA 1.139 56.000 54.840 0.035 0.000 0.755 107 L CB -0.846 41.249 42.059 0.061 0.000 0.904 107 L HN 0.371 nan 8.230 nan 0.000 0.435 108 G N -0.870 107.951 108.800 0.035 0.000 2.446 108 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 108 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 108 G C 1.562 176.521 174.900 0.099 0.000 1.168 108 G CA 1.371 46.507 45.100 0.060 0.000 0.771 108 G HN 0.276 nan 8.290 nan 0.000 0.551 109 T N 1.248 115.826 114.554 0.040 0.000 2.708 109 T HA -0.039 4.311 4.350 -0.000 0.000 0.266 109 T C 2.403 177.113 174.700 0.016 0.000 1.037 109 T CA 0.998 63.111 62.100 0.022 0.000 1.146 109 T CB -0.169 68.693 68.868 -0.010 0.000 0.865 109 T HN 0.239 nan 8.240 nan 0.000 0.435 110 I N 0.306 120.866 120.570 -0.017 0.000 2.208 110 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 110 I C 2.111 178.252 176.117 0.041 0.000 1.097 110 I CA 1.362 62.618 61.300 -0.074 0.000 1.363 110 I CB -0.360 37.476 38.000 -0.273 0.000 1.051 110 I HN 0.160 nan 8.210 nan 0.000 0.413 111 F N 1.671 121.615 119.950 -0.010 0.000 2.216 111 F HA -0.242 4.285 4.527 -0.000 0.000 0.300 111 F C 2.626 178.449 175.800 0.040 0.000 1.085 111 F CA 1.961 59.992 58.000 0.053 0.000 1.326 111 F CB -0.282 38.776 39.000 0.097 0.000 1.027 111 F HN 0.129 nan 8.300 nan 0.000 0.497 112 T N -4.063 110.519 114.554 0.047 0.000 3.037 112 T HA 0.141 4.491 4.350 -0.000 0.000 0.252 112 T C 1.423 176.088 174.700 -0.058 0.000 1.073 112 T CA 0.747 62.824 62.100 -0.039 0.000 1.091 112 T CB -0.012 68.895 68.868 0.066 0.000 0.935 112 T HN 0.398 nan 8.240 nan 0.000 0.488 113 E N -0.042 120.135 120.200 -0.038 0.000 2.474 113 E HA 0.224 4.574 4.350 -0.000 0.000 0.215 113 E C 0.511 177.090 176.600 -0.036 0.000 0.867 113 E CA -0.264 56.116 56.400 -0.033 0.000 1.135 113 E CB 0.511 30.201 29.700 -0.017 0.000 1.147 113 E HN 0.343 nan 8.360 nan 0.000 0.534 114 Q N 0.485 120.262 119.800 -0.039 0.000 2.454 114 Q HA 0.188 4.528 4.340 -0.000 0.000 0.247 114 Q C 0.869 176.857 176.000 -0.020 0.000 1.028 114 Q CA 0.479 56.270 55.803 -0.020 0.000 0.910 114 Q CB 1.062 29.794 28.738 -0.010 0.000 1.276 114 Q HN 0.155 nan 8.270 nan 0.000 0.489 115 A N 2.854 125.676 122.820 0.003 0.000 1.933 115 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 115 A C 0.489 178.068 177.584 -0.009 0.000 1.175 115 A CA 1.507 53.541 52.037 -0.005 0.000 0.628 115 A CB -0.088 18.916 19.000 0.008 0.000 0.814 115 A HN 0.533 nan 8.150 nan 0.000 0.444 116 K N -0.282 120.131 120.400 0.022 0.000 2.422 116 K HA 0.479 4.799 4.320 -0.000 0.000 0.251 116 K C -3.225 173.424 176.600 0.082 0.000 0.933 116 K CA -2.472 53.831 56.287 0.027 0.000 0.798 116 K CB 1.891 34.414 32.500 0.039 0.000 1.238 116 K HN -0.092 nan 8.250 nan 0.000 0.428 117 P HA -0.002 nan 4.420 nan 0.000 0.269 117 P C -1.065 176.433 177.300 0.330 0.000 1.215 117 P CA -0.121 63.081 63.100 0.170 0.000 0.780 117 P CB 0.191 31.987 31.700 0.160 0.000 0.898 118 Y N 0.805 121.192 120.300 0.146 0.000 2.402 118 Y HA 0.065 4.615 4.550 -0.000 0.000 0.333 118 Y C 1.134 177.113 175.900 0.131 0.000 1.076 118 Y CA -0.232 57.941 58.100 0.122 0.000 1.299 118 Y CB -0.165 38.376 38.460 0.135 0.000 1.197 118 Y HN 0.390 nan 8.280 nan 0.000 0.517 119 E N 3.511 123.801 120.200 0.149 0.000 1.979 119 E HA 0.349 4.699 4.350 -0.000 0.000 0.285 119 E C -0.716 175.974 176.600 0.149 0.000 1.188 119 E CA -0.355 56.104 56.400 0.099 0.000 1.214 119 E CB 0.042 29.760 29.700 0.030 0.000 1.210 119 E HN 0.375 nan 8.360 nan 0.000 0.477 120 V N -1.370 118.679 119.914 0.226 0.000 3.114 120 V HA 0.582 4.702 4.120 -0.000 0.000 0.308 120 V C -0.898 175.303 176.094 0.178 0.000 1.168 120 V CA -1.032 61.404 62.300 0.225 0.000 1.015 120 V CB 2.455 34.446 31.823 0.281 0.000 1.050 120 V HN 0.309 nan 8.190 nan 0.000 0.433 121 E N 1.837 122.082 120.200 0.075 0.000 2.256 121 E HA 0.710 5.060 4.350 -0.000 0.000 0.268 121 E C -1.704 174.812 176.600 -0.142 0.000 0.877 121 E CA -0.753 55.645 56.400 -0.003 0.000 0.757 121 E CB 2.176 31.883 29.700 0.012 0.000 1.183 121 E HN 0.834 nan 8.360 nan 0.000 0.418 122 L N 2.625 123.736 121.223 -0.187 0.000 2.334 122 L HA 0.633 4.973 4.340 -0.000 0.000 0.273 122 L C -0.615 176.098 176.870 -0.263 0.000 1.013 122 L CA -1.170 53.450 54.840 -0.367 0.000 0.816 122 L CB 1.879 43.669 42.059 -0.450 0.000 1.278 122 L HN 0.570 nan 8.230 nan 0.000 0.431 123 C N 2.982 122.085 119.300 -0.329 0.000 2.369 123 C HA 0.749 5.209 4.460 -0.000 0.000 0.322 123 C C -0.290 174.681 174.990 -0.031 0.000 1.258 123 C CA -0.325 58.634 59.018 -0.098 0.000 1.487 123 C CB 1.073 28.821 27.740 0.014 0.000 2.165 123 C HN 0.566 nan 8.230 nan 0.000 0.483 124 V N 5.740 125.743 119.914 0.148 0.000 2.459 124 V HA 0.831 4.950 4.120 -0.000 0.000 0.295 124 V C 0.476 176.780 176.094 0.350 0.000 1.029 124 V CA -0.033 62.431 62.300 0.274 0.000 0.874 124 V CB 1.420 33.424 31.823 0.301 0.000 0.985 124 V HN 1.149 nan 8.190 nan 0.000 0.438 125 A N 4.138 127.191 122.820 0.388 0.000 2.401 125 A HA 0.905 5.225 4.320 -0.000 0.000 0.310 125 A C -0.750 177.010 177.584 0.292 0.000 1.075 125 A CA -0.616 51.616 52.037 0.326 0.000 0.746 125 A CB 1.800 20.991 19.000 0.318 0.000 1.277 125 A HN 0.816 nan 8.150 nan 0.000 0.425 126 E N 0.672 120.995 120.200 0.205 0.000 2.292 126 E HA 0.577 4.927 4.350 -0.000 0.000 0.272 126 E C -1.150 175.500 176.600 0.083 0.000 0.881 126 E CA -0.697 55.798 56.400 0.160 0.000 0.754 126 E CB 2.119 31.921 29.700 0.170 0.000 1.201 126 E HN 0.865 nan 8.360 nan 0.000 0.425 127 V N 0.477 120.420 119.914 0.048 0.000 3.096 127 V HA 0.920 5.040 4.120 -0.000 0.000 0.319 127 V C 0.250 176.324 176.094 -0.033 0.000 1.103 127 V CA -0.535 61.765 62.300 0.000 0.000 1.016 127 V CB 1.202 33.018 31.823 -0.010 0.000 1.090 127 V HN 0.836 nan 8.190 nan 0.000 0.449 128 A N 0.787 123.594 122.820 -0.022 0.000 2.448 128 A HA 0.333 4.653 4.320 -0.000 0.000 0.239 128 A C 0.404 177.976 177.584 -0.020 0.000 1.080 128 A CA -0.159 51.880 52.037 0.004 0.000 0.779 128 A CB -0.488 18.522 19.000 0.017 0.000 1.026 128 A HN 1.001 nan 8.150 nan 0.000 0.499 129 H N -0.539 118.575 119.070 0.074 0.000 2.679 129 H HA 0.060 4.616 4.556 -0.000 0.000 0.369 129 H C -0.388 175.006 175.328 0.110 0.000 1.178 129 H CA 0.500 56.612 56.048 0.106 0.000 1.419 129 H CB 0.376 30.199 29.762 0.101 0.000 1.458 129 H HN 0.675 nan 8.280 nan 0.000 0.605 130 Y N 0.607 120.998 120.300 0.153 0.000 2.805 130 Y HA -0.006 4.544 4.550 -0.000 0.000 0.331 130 Y C 1.345 177.292 175.900 0.078 0.000 1.241 130 Y CA 1.362 59.515 58.100 0.088 0.000 1.546 130 Y CB -0.107 38.398 38.460 0.076 0.000 1.248 130 Y HN 0.962 nan 8.280 nan 0.000 0.559 131 G N 3.761 112.239 108.800 -0.537 0.000 2.148 131 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.254 131 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.254 131 G C -0.028 174.785 174.900 -0.145 0.000 0.981 131 G CA 0.252 45.106 45.100 -0.411 0.000 0.670 131 G HN 0.632 nan 8.290 nan 0.000 0.528 132 E N 0.202 120.362 120.200 -0.065 0.000 2.222 132 E HA 0.590 4.940 4.350 -0.000 0.000 0.267 132 E C -0.087 176.501 176.600 -0.021 0.000 0.963 132 E CA -0.206 56.187 56.400 -0.010 0.000 0.837 132 E CB 1.203 30.938 29.700 0.059 0.000 1.183 132 E HN 0.282 nan 8.360 nan 0.000 0.403 133 T N 0.172 114.720 114.554 -0.011 0.000 2.756 133 T HA 0.554 4.904 4.350 -0.000 0.000 0.290 133 T C -0.389 174.313 174.700 0.003 0.000 0.985 133 T CA -0.916 61.176 62.100 -0.012 0.000 0.955 133 T CB 0.908 69.766 68.868 -0.016 0.000 0.930 133 T HN 0.380 nan 8.240 nan 0.000 0.451 134 K N 2.550 122.952 120.400 0.002 0.000 2.575 134 K HA 0.246 4.566 4.320 -0.000 0.000 0.255 134 K C -0.663 175.935 176.600 -0.002 0.000 0.953 134 K CA -0.665 55.628 56.287 0.011 0.000 0.840 134 K CB 1.843 34.364 32.500 0.035 0.000 1.303 134 K HN 0.556 nan 8.250 nan 0.000 0.438 135 R N 3.589 124.085 120.500 -0.007 0.000 2.583 135 R HA 0.051 4.391 4.340 -0.000 0.000 0.274 135 R C -2.156 174.131 176.300 -0.022 0.000 0.998 135 R CA -1.054 55.036 56.100 -0.017 0.000 1.081 135 R CB 0.033 30.318 30.300 -0.025 0.000 0.940 135 R HN 0.390 nan 8.270 nan 0.000 0.413 136 P HA -0.044 nan 4.420 nan 0.000 0.268 136 P C -0.957 176.311 177.300 -0.053 0.000 1.208 136 P CA 0.373 63.454 63.100 -0.032 0.000 0.777 136 P CB 0.559 32.232 31.700 -0.044 0.000 0.875 137 E N 1.177 121.355 120.200 -0.037 0.000 2.187 137 E HA 0.492 4.842 4.350 -0.000 0.000 0.268 137 E C -0.841 175.672 176.600 -0.146 0.000 0.896 137 E CA -0.628 55.696 56.400 -0.128 0.000 0.766 137 E CB 1.294 30.978 29.700 -0.027 0.000 1.142 137 E HN 0.300 nan 8.360 nan 0.000 0.408 138 L N 3.415 124.443 121.223 -0.326 0.000 2.356 138 L HA 0.494 4.833 4.340 -0.000 0.000 0.277 138 L C -1.270 175.365 176.870 -0.391 0.000 0.996 138 L CA -0.849 53.862 54.840 -0.216 0.000 0.822 138 L CB 0.825 42.784 42.059 -0.166 0.000 1.256 138 L HN 0.519 nan 8.230 nan 0.000 0.413 139 Y N 2.364 122.666 120.300 0.003 0.000 2.376 139 Y HA 0.527 5.077 4.550 -0.000 0.000 0.340 139 Y C -0.128 175.759 175.900 -0.022 0.000 0.965 139 Y CA -0.714 57.380 58.100 -0.010 0.000 1.078 139 Y CB 2.041 40.512 38.460 0.018 0.000 1.193 139 Y HN 0.417 nan 8.280 nan 0.000 0.452 140 R N 4.061 124.617 120.500 0.093 0.000 2.393 140 R HA 0.615 4.955 4.340 -0.000 0.000 0.315 140 R C -1.978 174.325 176.300 0.006 0.000 0.952 140 R CA -0.703 55.407 56.100 0.017 0.000 0.842 140 R CB 0.739 31.021 30.300 -0.030 0.000 1.163 140 R HN 0.763 nan 8.270 nan 0.000 0.450 141 I N 3.601 124.156 120.570 -0.025 0.000 2.406 141 I HA 0.239 4.409 4.170 -0.000 0.000 0.290 141 I C 0.736 176.805 176.117 -0.080 0.000 0.999 141 I CA -0.353 60.921 61.300 -0.043 0.000 1.124 141 I CB 2.023 40.017 38.000 -0.010 0.000 1.289 141 I HN 0.625 nan 8.210 nan 0.000 0.441 142 T N 1.331 115.806 114.554 -0.133 0.000 2.910 142 T HA 0.307 4.657 4.350 -0.000 0.000 0.279 142 T C 1.147 175.717 174.700 -0.217 0.000 0.989 142 T CA -0.351 61.633 62.100 -0.193 0.000 0.968 142 T CB 0.527 69.181 68.868 -0.356 0.000 1.135 142 T HN 0.566 nan 8.240 nan 0.000 0.562 143 Y N 0.320 120.583 120.300 -0.062 0.000 2.403 143 Y HA 0.026 4.576 4.550 -0.000 0.000 0.291 143 Y C 1.589 177.391 175.900 -0.164 0.000 1.143 143 Y CA 1.079 59.166 58.100 -0.022 0.000 1.257 143 Y CB -0.945 37.550 38.460 0.058 0.000 0.984 143 Y HN 0.645 nan 8.280 nan 0.000 0.550 144 D N -0.724 119.261 120.400 -0.691 0.000 2.349 144 D HA 0.184 4.824 4.640 -0.000 0.000 0.214 144 D C 1.755 177.834 176.300 -0.368 0.000 1.063 144 D CA 0.430 53.932 54.000 -0.829 0.000 0.847 144 D CB 0.036 40.094 40.800 -1.236 0.000 0.933 144 D HN 0.510 nan 8.370 nan 0.000 0.513 145 G N 0.010 108.668 108.800 -0.237 0.000 2.175 145 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.244 145 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.244 145 G C 0.314 175.132 174.900 -0.136 0.000 0.982 145 G CA 0.158 45.183 45.100 -0.125 0.000 0.641 145 G HN 0.394 nan 8.290 nan 0.000 0.527 146 S N 0.065 115.641 115.700 -0.206 0.000 2.560 146 S HA 0.531 5.001 4.470 -0.000 0.000 0.284 146 S C 0.233 174.765 174.600 -0.113 0.000 1.327 146 S CA 0.633 58.734 58.200 -0.164 0.000 1.055 146 S CB 1.542 64.615 63.200 -0.212 0.000 0.868 146 S HN 0.881 nan 8.310 nan 0.000 0.506 147 I N 1.305 121.834 120.570 -0.068 0.000 2.730 147 I HA 0.758 4.928 4.170 -0.000 0.000 0.298 147 I C -1.102 175.014 176.117 -0.000 0.000 1.089 147 I CA -0.655 60.633 61.300 -0.020 0.000 1.041 147 I CB 1.661 39.661 38.000 -0.000 0.000 1.235 147 I HN 0.701 nan 8.210 nan 0.000 0.423 148 A N 4.730 127.568 122.820 0.030 0.000 2.540 148 A HA 0.588 4.908 4.320 -0.000 0.000 0.297 148 A C -2.041 175.544 177.584 0.002 0.000 1.056 148 A CA -0.649 51.390 52.037 0.004 0.000 0.700 148 A CB 1.351 20.320 19.000 -0.051 0.000 1.280 148 A HN 0.697 nan 8.150 nan 0.000 0.398 149 D N 1.857 122.213 120.400 -0.074 0.000 2.256 149 D HA 0.509 5.149 4.640 -0.000 0.000 0.240 149 D C -0.524 175.596 176.300 -0.301 0.000 1.062 149 D CA -0.353 53.456 54.000 -0.318 0.000 0.832 149 D CB 1.156 41.637 40.800 -0.532 0.000 1.135 149 D HN 0.329 nan 8.370 nan 0.000 0.484 150 E N 2.650 122.650 120.200 -0.333 0.000 2.222 150 E HA 0.271 4.621 4.350 -0.000 0.000 0.272 150 E C -1.752 174.618 176.600 -0.384 0.000 0.982 150 E CA -1.889 54.306 56.400 -0.341 0.000 0.842 150 E CB 1.403 30.895 29.700 -0.346 0.000 1.144 150 E HN 0.266 nan 8.360 nan 0.000 0.397 151 P HA 0.040 nan 4.420 nan 0.000 0.217 151 P C 0.597 177.545 177.300 -0.587 0.000 1.154 151 P CA 1.297 64.049 63.100 -0.579 0.000 0.841 151 P CB 0.335 31.543 31.700 -0.821 0.000 0.790 152 H N -2.748 116.122 119.070 -0.333 0.000 2.521 152 H HA 0.321 4.877 4.556 -0.000 0.000 0.267 152 H C 0.267 175.383 175.328 -0.352 0.000 0.963 152 H CA -0.129 55.690 56.048 -0.383 0.000 1.175 152 H CB 0.426 29.820 29.762 -0.613 0.000 1.450 152 H HN 0.091 nan 8.280 nan 0.000 0.472 153 F N -1.327 118.459 119.950 -0.274 0.000 2.713 153 F HA 0.657 5.184 4.527 -0.000 0.000 0.311 153 F C -1.967 173.747 175.800 -0.144 0.000 1.141 153 F CA -1.474 56.395 58.000 -0.217 0.000 0.939 153 F CB 1.192 40.032 39.000 -0.267 0.000 1.325 153 F HN -0.307 nan 8.300 nan 0.000 0.453 154 V N 2.070 122.078 119.914 0.157 0.000 2.709 154 V HA 0.732 4.852 4.120 -0.000 0.000 0.308 154 V C -1.060 175.122 176.094 0.147 0.000 1.062 154 V CA -0.813 61.536 62.300 0.081 0.000 0.901 154 V CB 1.940 33.770 31.823 0.012 0.000 1.003 154 V HN 0.813 nan 8.190 nan 0.000 0.425 155 V N 5.643 125.631 119.914 0.124 0.000 2.540 155 V HA 0.656 4.776 4.120 -0.000 0.000 0.302 155 V C -0.302 175.818 176.094 0.043 0.000 1.035 155 V CA -0.409 61.945 62.300 0.090 0.000 0.873 155 V CB 1.791 33.677 31.823 0.105 0.000 0.992 155 V HN 0.875 nan 8.190 nan 0.000 0.428 156 M N 2.768 122.382 119.600 0.024 0.000 2.484 156 M HA 0.780 5.260 4.480 -0.000 0.000 0.289 156 M C 0.137 176.442 176.300 0.009 0.000 1.206 156 M CA -0.345 54.958 55.300 0.005 0.000 0.892 156 M CB 2.491 35.071 32.600 -0.033 0.000 1.712 156 M HN 0.974 nan 8.290 nan 0.000 0.462 157 G N 0.934 109.747 108.800 0.022 0.000 2.716 157 G HA2 0.324 4.284 3.960 -0.000 0.000 0.686 157 G HA3 0.324 4.284 3.960 -0.000 0.000 0.686 157 G C 0.067 174.987 174.900 0.035 0.000 1.337 157 G CA -0.100 45.020 45.100 0.032 0.000 0.829 157 G HN 1.620 nan 8.290 nan 0.000 0.599 158 G N -0.119 108.704 108.800 0.039 0.000 2.578 158 G HA2 0.258 4.217 3.960 -0.000 0.000 0.275 158 G HA3 0.258 4.217 3.960 -0.000 0.000 0.275 158 G C 0.822 175.741 174.900 0.032 0.000 1.271 158 G CA 1.298 46.418 45.100 0.034 0.000 0.941 158 G HN 2.831 nan 8.290 nan 0.000 0.564 159 T N -2.215 112.355 114.554 0.026 0.000 2.782 159 T HA 0.523 4.873 4.350 -0.000 0.000 0.298 159 T C 1.529 176.244 174.700 0.024 0.000 0.944 159 T CA 0.824 62.939 62.100 0.025 0.000 1.001 159 T CB 0.827 69.707 68.868 0.020 0.000 0.932 159 T HN 1.604 nan 8.240 nan 0.000 0.524 160 T N 0.329 114.901 114.554 0.030 0.000 3.043 160 T HA 0.037 4.387 4.350 -0.000 0.000 0.263 160 T C 1.532 176.252 174.700 0.033 0.000 1.094 160 T CA 0.262 62.381 62.100 0.033 0.000 1.127 160 T CB -0.192 68.700 68.868 0.040 0.000 0.905 160 T HN 0.514 nan 8.240 nan 0.000 0.490 161 E N 2.602 122.820 120.200 0.030 0.000 2.033 161 E HA -0.051 4.299 4.350 -0.000 0.000 0.199 161 E C -0.606 176.008 176.600 0.024 0.000 1.011 161 E CA 1.728 58.146 56.400 0.030 0.000 0.815 161 E CB -1.140 28.575 29.700 0.025 0.000 0.755 161 E HN 0.425 nan 8.360 nan 0.000 0.451 162 P HA -0.126 nan 4.420 nan 0.000 0.215 162 P C 1.159 178.455 177.300 -0.005 0.000 1.153 162 P CA 1.278 64.381 63.100 0.005 0.000 0.853 162 P CB -0.032 31.670 31.700 0.003 0.000 0.788 163 I N -0.661 119.906 120.570 -0.005 0.000 2.202 163 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 163 I C 2.371 178.461 176.117 -0.046 0.000 1.091 163 I CA 1.518 62.803 61.300 -0.026 0.000 1.368 163 I CB -0.982 37.010 38.000 -0.013 0.000 1.058 163 I HN -0.094 nan 8.210 nan 0.000 0.410 164 A N 1.156 123.983 122.820 0.012 0.000 1.902 164 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 164 A C 2.085 179.696 177.584 0.045 0.000 1.181 164 A CA 1.803 53.885 52.037 0.076 0.000 0.623 164 A CB -0.639 18.454 19.000 0.155 0.000 0.818 164 A HN 0.402 nan 8.150 nan 0.000 0.443 165 N N 0.640 119.358 118.700 0.029 0.000 2.084 165 N HA -0.124 4.616 4.740 -0.000 0.000 0.190 165 N C 1.946 177.447 175.510 -0.015 0.000 1.030 165 N CA 1.686 54.750 53.050 0.023 0.000 0.849 165 N CB -0.722 37.776 38.487 0.019 0.000 1.012 165 N HN 0.449 nan 8.380 nan 0.000 0.423 166 A N 1.324 124.118 122.820 -0.043 0.000 1.917 166 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 166 A C 2.127 179.640 177.584 -0.117 0.000 1.182 166 A CA 1.139 53.137 52.037 -0.065 0.000 0.633 166 A CB -0.619 18.342 19.000 -0.065 0.000 0.819 166 A HN 0.130 nan 8.150 nan 0.000 0.448 167 L N -0.318 120.763 121.223 -0.237 0.000 2.017 167 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 167 L C 2.322 179.029 176.870 -0.271 0.000 1.073 167 L CA 2.261 56.818 54.840 -0.472 0.000 0.745 167 L CB -1.230 40.080 42.059 -1.249 0.000 0.894 167 L HN 0.470 nan 8.230 nan 0.000 0.432 168 K N -0.552 119.803 120.400 -0.075 0.000 2.218 168 K HA -0.258 4.062 4.320 -0.000 0.000 0.205 168 K C 1.971 178.629 176.600 0.096 0.000 1.046 168 K CA 1.632 58.020 56.287 0.168 0.000 0.933 168 K CB 0.199 32.811 32.500 0.186 0.000 0.728 168 K HN 0.307 nan 8.250 nan 0.000 0.454 169 E N -0.430 119.787 120.200 0.028 0.000 2.057 169 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 169 E C 1.554 178.159 176.600 0.010 0.000 0.969 169 E CA 1.442 57.853 56.400 0.018 0.000 0.812 169 E CB 0.100 29.798 29.700 -0.002 0.000 0.777 169 E HN 0.237 nan 8.360 nan 0.000 0.455 170 S N -1.007 114.687 115.700 -0.011 0.000 2.535 170 S HA 0.043 4.513 4.470 -0.000 0.000 0.214 170 S C 0.385 174.971 174.600 -0.023 0.000 0.980 170 S CA -0.578 57.606 58.200 -0.027 0.000 0.907 170 S CB -0.429 62.743 63.200 -0.046 0.000 0.790 170 S HN 0.343 nan 8.310 nan 0.000 0.510 171 Y N 3.187 123.424 120.300 -0.105 0.000 2.569 171 Y HA 0.452 5.002 4.550 -0.000 0.000 0.332 171 Y C 0.067 175.926 175.900 -0.070 0.000 1.120 171 Y CA -0.588 57.457 58.100 -0.092 0.000 1.416 171 Y CB 0.019 38.442 38.460 -0.063 0.000 1.210 171 Y HN 0.334 nan 8.280 nan 0.000 0.528 172 A N 6.306 128.646 122.820 -0.801 0.000 2.331 172 A HA 0.355 4.675 4.320 -0.000 0.000 0.320 172 A C -0.545 176.455 177.584 -0.974 0.000 1.138 172 A CA -0.915 50.726 52.037 -0.661 0.000 0.790 172 A CB 0.599 19.400 19.000 -0.332 0.000 1.206 172 A HN 0.841 nan 8.150 nan 0.000 0.470 173 E N 2.004 121.840 120.200 -0.605 0.000 2.414 173 E HA 0.065 4.414 4.350 -0.000 0.000 0.263 173 E C -0.129 176.375 176.600 -0.160 0.000 1.000 173 E CA 0.192 56.425 56.400 -0.277 0.000 0.914 173 E CB 0.122 29.792 29.700 -0.050 0.000 0.948 173 E HN 0.651 nan 8.360 nan 0.000 0.444 174 N N 0.636 119.307 118.700 -0.048 0.000 2.747 174 N HA -0.208 4.532 4.740 -0.000 0.000 0.249 174 N C -0.882 174.619 175.510 -0.014 0.000 1.107 174 N CA 0.839 53.884 53.050 -0.008 0.000 0.707 174 N CB -1.607 36.873 38.487 -0.012 0.000 1.054 174 N HN 0.511 nan 8.380 nan 0.000 0.555 175 A N 0.350 123.143 122.820 -0.045 0.000 2.406 175 A HA 0.469 4.789 4.320 -0.000 0.000 0.243 175 A C 1.106 178.728 177.584 0.062 0.000 1.082 175 A CA 0.410 52.424 52.037 -0.038 0.000 0.786 175 A CB 0.317 19.253 19.000 -0.107 0.000 1.029 175 A HN 0.541 nan 8.150 nan 0.000 0.495 176 S N 0.509 116.220 115.700 0.018 0.000 2.608 176 S HA 0.210 4.680 4.470 -0.000 0.000 0.261 176 S C 1.057 175.614 174.600 -0.072 0.000 1.314 176 S CA 0.099 58.320 58.200 0.035 0.000 0.992 176 S CB 0.410 63.608 63.200 -0.003 0.000 0.935 176 S HN 1.249 nan 8.310 nan 0.000 0.564 177 L N 1.462 122.599 121.223 -0.144 0.000 2.046 177 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 177 L C 2.418 179.127 176.870 -0.268 0.000 1.077 177 L CA 2.348 56.930 54.840 -0.430 0.000 0.747 177 L CB -1.719 40.151 42.059 -0.315 0.000 0.896 177 L HN 0.955 nan 8.230 nan 0.000 0.432 178 T N -0.569 113.898 114.554 -0.145 0.000 2.708 178 T HA -0.146 4.204 4.350 -0.000 0.000 0.266 178 T C 1.525 176.164 174.700 -0.102 0.000 1.037 178 T CA 1.485 63.522 62.100 -0.106 0.000 1.146 178 T CB -0.378 68.450 68.868 -0.067 0.000 0.865 178 T HN 0.390 nan 8.240 nan 0.000 0.435 179 D N 1.370 121.713 120.400 -0.094 0.000 2.117 179 D HA -0.006 4.633 4.640 -0.000 0.000 0.197 179 D C 2.426 178.666 176.300 -0.100 0.000 0.987 179 D CA 1.252 55.201 54.000 -0.086 0.000 0.829 179 D CB -0.477 40.277 40.800 -0.077 0.000 0.961 179 D HN 0.390 nan 8.370 nan 0.000 0.460 180 A N 1.031 123.774 122.820 -0.129 0.000 1.883 180 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 180 A C 2.176 179.692 177.584 -0.114 0.000 1.186 180 A CA 1.135 53.100 52.037 -0.120 0.000 0.624 180 A CB -0.810 18.079 19.000 -0.184 0.000 0.822 180 A HN 0.235 nan 8.150 nan 0.000 0.444 181 L N -0.238 120.897 121.223 -0.148 0.000 2.012 181 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 181 L C 2.434 179.259 176.870 -0.074 0.000 1.073 181 L CA 2.433 57.207 54.840 -0.110 0.000 0.748 181 L CB -0.718 41.272 42.059 -0.115 0.000 0.891 181 L HN 0.457 nan 8.230 nan 0.000 0.431 182 R N -0.617 119.840 120.500 -0.072 0.000 2.073 182 R HA -0.125 4.215 4.340 -0.000 0.000 0.234 182 R C 2.386 178.654 176.300 -0.055 0.000 1.134 182 R CA 1.919 57.985 56.100 -0.057 0.000 0.952 182 R CB -0.344 29.923 30.300 -0.054 0.000 0.850 182 R HN 0.432 nan 8.270 nan 0.000 0.433 183 I N 0.495 121.029 120.570 -0.061 0.000 2.151 183 I HA -0.337 3.833 4.170 -0.000 0.000 0.243 183 I C 2.498 178.578 176.117 -0.062 0.000 1.080 183 I CA 1.555 62.819 61.300 -0.060 0.000 1.339 183 I CB -0.390 37.576 38.000 -0.057 0.000 1.039 183 I HN 0.328 nan 8.210 nan 0.000 0.409 184 A N 0.218 123.004 122.820 -0.056 0.000 1.855 184 A HA -0.133 4.187 4.320 -0.000 0.000 0.215 184 A C 2.398 179.955 177.584 -0.044 0.000 1.191 184 A CA 1.597 53.602 52.037 -0.053 0.000 0.613 184 A CB -0.987 17.990 19.000 -0.038 0.000 0.829 184 A HN 0.222 nan 8.150 nan 0.000 0.442 185 V N 0.067 119.958 119.914 -0.037 0.000 2.392 185 V HA -0.278 3.842 4.120 -0.000 0.000 0.249 185 V C 3.029 179.105 176.094 -0.029 0.000 1.059 185 V CA 2.013 64.297 62.300 -0.027 0.000 1.051 185 V CB -1.263 30.544 31.823 -0.026 0.000 0.658 185 V HN 0.626 nan 8.190 nan 0.000 0.455 186 A N 0.037 122.835 122.820 -0.037 0.000 1.855 186 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 186 A C 2.459 180.019 177.584 -0.040 0.000 1.191 186 A CA 2.000 54.015 52.037 -0.036 0.000 0.613 186 A CB -0.912 18.064 19.000 -0.039 0.000 0.829 186 A HN 0.575 nan 8.150 nan 0.000 0.442 187 A N -0.869 121.918 122.820 -0.056 0.000 1.940 187 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 187 A C 2.055 179.611 177.584 -0.046 0.000 1.176 187 A CA 1.818 53.815 52.037 -0.067 0.000 0.631 187 A CB -0.532 18.400 19.000 -0.114 0.000 0.814 187 A HN 0.441 nan 8.150 nan 0.000 0.446 188 L N -0.202 121.000 121.223 -0.035 0.000 2.093 188 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 188 L C 2.548 179.411 176.870 -0.012 0.000 1.085 188 L CA 1.585 56.414 54.840 -0.018 0.000 0.755 188 L CB -0.726 41.327 42.059 -0.011 0.000 0.904 188 L HN 0.364 nan 8.230 nan 0.000 0.435 189 R N -0.350 120.141 120.500 -0.015 0.000 2.083 189 R HA -0.087 4.253 4.340 -0.000 0.000 0.237 189 R C 1.323 177.618 176.300 -0.009 0.000 1.137 189 R CA 0.859 56.953 56.100 -0.011 0.000 0.951 189 R CB -0.824 29.468 30.300 -0.013 0.000 0.851 189 R HN 0.409 nan 8.270 nan 0.000 0.434 204 G N 0.804 109.605 108.800 0.000 0.000 2.532 204 G HA2 0.516 4.476 3.960 -0.000 0.000 0.291 204 G HA3 0.516 4.476 3.960 -0.000 0.000 0.291 204 G C 0.921 175.823 174.900 0.003 0.000 1.349 204 G CA -0.321 44.779 45.100 -0.001 0.000 1.038 204 G HN 0.350 nan 8.290 nan 0.000 0.518 205 V N 0.772 120.687 119.914 0.002 0.000 2.453 205 V HA -0.232 3.888 4.120 -0.000 0.000 0.252 205 V C 3.158 179.258 176.094 0.009 0.000 1.068 205 V CA 2.522 64.825 62.300 0.005 0.000 1.070 205 V CB -0.868 30.957 31.823 0.004 0.000 0.664 205 V HN 0.778 nan 8.190 nan 0.000 0.461 206 A N 0.036 122.861 122.820 0.007 0.000 2.119 206 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 206 A C 2.145 179.735 177.584 0.011 0.000 1.153 206 A CA 1.486 53.528 52.037 0.008 0.000 0.692 206 A CB -0.247 18.756 19.000 0.005 0.000 0.799 206 A HN 0.698 nan 8.150 nan 0.000 0.458 207 S N -1.657 114.050 115.700 0.012 0.000 2.730 207 S HA 0.558 5.028 4.470 -0.000 0.000 0.244 207 S C -0.060 174.552 174.600 0.020 0.000 1.022 207 S CA -0.475 57.733 58.200 0.014 0.000 1.014 207 S CB -0.216 62.990 63.200 0.011 0.000 0.963 207 S HN 0.227 nan 8.310 nan 0.000 0.540 208 L N 1.641 122.877 121.223 0.022 0.000 2.362 208 L HA 0.595 4.935 4.340 -0.000 0.000 0.271 208 L C -0.424 176.469 176.870 0.038 0.000 1.002 208 L CA -0.474 54.382 54.840 0.028 0.000 0.818 208 L CB 2.261 44.332 42.059 0.019 0.000 1.298 208 L HN 0.249 nan 8.230 nan 0.000 0.420 209 E N 2.438 122.670 120.200 0.053 0.000 2.145 209 E HA 0.574 4.924 4.350 -0.000 0.000 0.270 209 E C -1.740 174.907 176.600 0.077 0.000 0.906 209 E CA -0.550 55.892 56.400 0.069 0.000 0.761 209 E CB 1.940 31.693 29.700 0.088 0.000 1.116 209 E HN 0.306 nan 8.360 nan 0.000 0.408 210 V N 2.736 122.690 119.914 0.067 0.000 2.656 210 V HA 0.872 4.992 4.120 -0.000 0.000 0.307 210 V C -0.562 175.560 176.094 0.046 0.000 1.051 210 V CA -0.466 61.872 62.300 0.064 0.000 0.893 210 V CB 1.526 33.364 31.823 0.024 0.000 0.999 210 V HN 0.849 nan 8.190 nan 0.000 0.426 211 A N 3.379 126.242 122.820 0.071 0.000 2.610 211 A HA 0.974 5.293 4.320 -0.000 0.000 0.291 211 A C -1.139 176.474 177.584 0.048 0.000 1.086 211 A CA -0.329 51.668 52.037 -0.067 0.000 0.677 211 A CB 2.159 21.012 19.000 -0.246 0.000 1.278 211 A HN 1.741 nan 8.150 nan 0.000 0.414 212 V N -1.517 118.349 119.914 -0.081 0.000 3.040 212 V HA 0.792 4.911 4.120 -0.000 0.000 0.312 212 V C -0.837 175.309 176.094 0.086 0.000 1.115 212 V CA -0.891 61.460 62.300 0.086 0.000 0.998 212 V CB 1.719 33.626 31.823 0.140 0.000 1.042 212 V HN 0.803 nan 8.190 nan 0.000 0.433 213 L N 2.762 124.103 121.223 0.197 0.000 2.270 213 L HA 0.460 4.800 4.340 -0.000 0.000 0.286 213 L C -0.402 176.527 176.870 0.098 0.000 1.059 213 L CA -0.088 54.870 54.840 0.196 0.000 0.839 213 L CB 0.750 42.950 42.059 0.235 0.000 1.221 213 L HN 0.777 nan 8.230 nan 0.000 0.431 214 D N 2.817 123.272 120.400 0.091 0.000 2.380 214 D HA 0.234 4.874 4.640 -0.000 0.000 0.230 214 D C 0.899 177.233 176.300 0.056 0.000 1.154 214 D CA -0.221 53.820 54.000 0.068 0.000 0.859 214 D CB 1.921 42.772 40.800 0.085 0.000 1.045 214 D HN 0.533 nan 8.370 nan 0.000 0.495 215 A N 4.383 127.206 122.820 0.005 0.000 2.172 215 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 215 A C 1.865 179.509 177.584 0.098 0.000 1.154 215 A CA 0.613 52.665 52.037 0.024 0.000 0.701 215 A CB -0.273 18.703 19.000 -0.039 0.000 0.789 215 A HN 0.551 nan 8.150 nan 0.000 0.465 216 N N 0.051 118.817 118.700 0.111 0.000 2.463 216 N HA -0.025 4.715 4.740 -0.000 0.000 0.181 216 N C 0.203 175.886 175.510 0.288 0.000 1.078 216 N CA 0.155 53.324 53.050 0.198 0.000 0.902 216 N CB -0.104 38.460 38.487 0.129 0.000 0.970 216 N HN 0.254 nan 8.380 nan 0.000 0.451 217 R N 0.826 121.434 120.500 0.179 0.000 2.594 217 R HA 0.130 4.470 4.340 -0.000 0.000 0.272 217 R C -1.468 174.859 176.300 0.044 0.000 1.074 217 R CA -1.452 54.700 56.100 0.086 0.000 1.105 217 R CB -0.234 30.106 30.300 0.067 0.000 1.008 217 R HN 0.083 nan 8.270 nan 0.000 0.472 218 P HA -0.064 nan 4.420 nan 0.000 0.215 218 P C 0.917 178.177 177.300 -0.067 0.000 1.157 218 P CA 1.378 64.251 63.100 -0.377 0.000 0.863 218 P CB 0.374 31.853 31.700 -0.368 0.000 0.787 219 R N -1.856 118.632 120.500 -0.020 0.000 3.007 219 R HA 0.237 4.577 4.340 -0.000 0.000 0.162 219 R C 0.287 176.611 176.300 0.040 0.000 1.083 219 R CA -0.133 55.987 56.100 0.034 0.000 1.093 219 R CB 0.453 30.759 30.300 0.009 0.000 1.305 219 R HN -0.139 nan 8.270 nan 0.000 0.511 220 R N 1.116 121.632 120.500 0.027 0.000 2.272 220 R HA 0.238 4.578 4.340 -0.000 0.000 0.334 220 R C 0.329 176.688 176.300 0.099 0.000 1.117 220 R CA 0.184 56.316 56.100 0.053 0.000 0.966 220 R CB 1.435 31.762 30.300 0.045 0.000 1.049 220 R HN 0.374 nan 8.270 nan 0.000 0.477 221 A N 4.301 127.197 122.820 0.127 0.000 2.067 221 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 221 A C 0.538 178.236 177.584 0.190 0.000 1.156 221 A CA 0.250 52.371 52.037 0.140 0.000 0.683 221 A CB 0.004 19.080 19.000 0.127 0.000 0.808 221 A HN 0.632 nan 8.150 nan 0.000 0.455 222 F N 2.079 122.088 119.950 0.098 0.000 2.504 222 F HA 0.431 4.957 4.527 -0.000 0.000 0.369 222 F C 0.685 176.546 175.800 0.102 0.000 1.082 222 F CA -0.296 57.779 58.000 0.125 0.000 1.216 222 F CB 0.510 39.579 39.000 0.116 0.000 1.108 222 F HN 0.325 nan 8.300 nan 0.000 0.554 223 R N 5.613 125.838 120.500 -0.459 0.000 2.548 223 R HA 0.513 4.853 4.340 -0.000 0.000 0.280 223 R C -1.426 174.615 176.300 -0.432 0.000 1.061 223 R CA -1.083 54.842 56.100 -0.292 0.000 0.915 223 R CB 1.323 31.578 30.300 -0.075 0.000 1.210 223 R HN 0.601 nan 8.270 nan 0.000 0.442 224 R N 2.396 122.746 120.500 -0.249 0.000 2.490 224 R HA 0.404 4.744 4.340 -0.000 0.000 0.278 224 R C -0.201 176.058 176.300 -0.068 0.000 1.069 224 R CA -0.381 55.633 56.100 -0.142 0.000 1.080 224 R CB 0.895 31.201 30.300 0.010 0.000 1.030 224 R HN 0.521 nan 8.270 nan 0.000 0.491 225 I N 2.299 122.842 120.570 -0.044 0.000 2.390 225 I HA 0.215 4.385 4.170 -0.000 0.000 0.283 225 I C 0.090 176.205 176.117 -0.004 0.000 1.016 225 I CA -0.399 60.887 61.300 -0.023 0.000 1.151 225 I CB 1.620 39.602 38.000 -0.031 0.000 1.293 225 I HN 0.708 nan 8.210 nan 0.000 0.458 226 T N 1.330 115.886 114.554 0.004 0.000 2.887 226 T HA 0.803 5.153 4.350 -0.000 0.000 0.292 226 T C 0.617 175.322 174.700 0.008 0.000 1.087 226 T CA -0.047 62.060 62.100 0.012 0.000 1.009 226 T CB 1.866 70.748 68.868 0.023 0.000 1.203 226 T HN 0.871 nan 8.240 nan 0.000 0.518 227 G N 1.930 110.736 108.800 0.010 0.000 2.651 227 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.315 227 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.315 227 G C 1.366 176.268 174.900 0.003 0.000 1.258 227 G CA 2.298 47.403 45.100 0.008 0.000 1.002 227 G HN 2.029 nan 8.290 nan 0.000 0.551 228 S N 0.478 116.180 115.700 0.003 0.000 2.359 228 S HA 0.052 4.521 4.470 -0.000 0.000 0.224 228 S C 2.748 177.347 174.600 -0.002 0.000 1.035 228 S CA 2.893 61.094 58.200 0.001 0.000 1.018 228 S CB -0.963 62.238 63.200 0.002 0.000 0.876 228 S HN 2.054 nan 8.310 nan 0.000 0.448 229 A N 2.010 124.829 122.820 -0.002 0.000 1.883 229 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 229 A C 2.268 179.845 177.584 -0.010 0.000 1.186 229 A CA 1.728 53.761 52.037 -0.005 0.000 0.624 229 A CB -0.952 18.046 19.000 -0.004 0.000 0.822 229 A HN 0.514 nan 8.150 nan 0.000 0.444 230 L N -0.412 120.806 121.223 -0.009 0.000 2.017 230 L HA -0.172 4.168 4.340 -0.000 0.000 0.208 230 L C 2.449 179.311 176.870 -0.013 0.000 1.073 230 L CA 2.736 57.569 54.840 -0.013 0.000 0.745 230 L CB -1.019 41.037 42.059 -0.006 0.000 0.894 230 L HN 0.517 nan 8.230 nan 0.000 0.432 231 Q N -0.255 119.539 119.800 -0.009 0.000 2.045 231 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 231 Q C 2.189 178.182 176.000 -0.012 0.000 0.991 231 Q CA 2.574 58.372 55.803 -0.009 0.000 0.851 231 Q CB -0.552 28.183 28.738 -0.005 0.000 0.911 231 Q HN 0.637 nan 8.270 nan 0.000 0.418 232 A N -0.074 122.739 122.820 -0.012 0.000 1.869 232 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 232 A C 1.978 179.550 177.584 -0.020 0.000 1.203 232 A CA 1.951 53.979 52.037 -0.014 0.000 0.638 232 A CB -1.097 17.896 19.000 -0.012 0.000 0.831 232 A HN 0.445 nan 8.150 nan 0.000 0.450 233 L N -0.838 120.369 121.223 -0.026 0.000 2.083 233 L HA -0.050 4.290 4.340 -0.000 0.000 0.209 233 L C 1.226 178.074 176.870 -0.037 0.000 1.083 233 L CA 0.804 55.621 54.840 -0.037 0.000 0.752 233 L CB -1.098 40.932 42.059 -0.049 0.000 0.899 233 L HN 0.275 nan 8.230 nan 0.000 0.433 234 L N 0.000 121.205 121.223 -0.030 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 -0.027 0.000 0.813 234 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 234 L HN 0.000 nan 8.230 nan 0.000 0.502