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 2uz9_1_A DATA FIRST_RESID 8 DATA SEQUENCE PLAHIFRGTF VHSTWTCPME VLRDHLLGVS DSGKIVFLEE ASQQEKLAKE DATA SEQUENCE WCFKPCEIRE LSHHEFFMPG LVDTHIHASQ YSFAGSSIDL PLLEWLTKYT DATA SEQUENCE FPAEHRFQNI DFAEEVYTRV VRRTLKNGTT TACYFATIHT DSSLLLADIT DATA SEQUENCE DKFGQRAFVG KVCMDLNDTF PEYKETTEES IKETERFVSE MLQKNYSRVK DATA SEQUENCE PIVTPRFSLS CSETLMGELG NIAKTRDLHI QSHISENRDE VEAVKNLYPS DATA SEQUENCE YKNYTSVYDK NNLLTNKTVM AHGCYLSAEE LNVFHERGAS IAHCPNSNLS DATA SEQUENCE LSSGFLNVLE VLKHEVKIGL GTDVAGGYSY SMLDAIRRAV MVSNILLINK DATA SEQUENCE VNEKSLTLKE VFRLATLGGS QALGLDGEIG NFEVGKEFDA ILINPKASDS DATA SEQUENCE PIDLFYGDFF GDISEAVIQK FLYLGDDRNI EEVYVGGKQV VPFS 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.308 177.300 0.013 0.000 1.155 8 P CA 0.000 63.138 63.100 0.063 0.000 0.800 8 P CB 0.000 31.736 31.700 0.061 0.000 0.726 9 L N 0.490 121.720 121.223 0.011 0.000 2.514 9 L HA 0.287 4.645 4.340 0.030 0.000 0.280 9 L C 1.804 178.542 176.870 -0.221 0.000 1.223 9 L CA 0.385 55.154 54.840 -0.119 0.000 0.864 9 L CB 0.325 42.280 42.059 -0.174 0.000 1.118 9 L HN 0.691 nan 8.230 nan 0.000 0.494 10 A N 3.025 125.654 122.820 -0.319 0.000 1.930 10 A HA 0.028 4.366 4.320 0.030 0.000 0.215 10 A C 0.670 177.729 177.584 -0.874 0.000 1.176 10 A CA 0.937 52.653 52.037 -0.535 0.000 0.632 10 A CB -0.084 18.610 19.000 -0.511 0.000 0.819 10 A HN 0.769 nan 8.150 nan 0.000 0.445 11 H N -1.977 116.831 119.070 -0.436 0.000 2.974 11 H HA 0.531 5.104 4.556 0.029 0.000 0.366 11 H C -1.889 172.925 175.328 -0.855 0.000 1.155 11 H CA -0.860 54.757 56.048 -0.719 0.000 1.186 11 H CB 1.253 30.390 29.762 -1.041 0.000 1.799 11 H HN 0.120 nan 8.280 nan 0.000 0.541 12 I N 2.630 122.752 120.570 -0.746 0.000 2.447 12 I HA 0.252 4.440 4.170 0.030 0.000 0.287 12 I C -0.806 174.946 176.117 -0.609 0.000 1.023 12 I CA -0.200 60.688 61.300 -0.687 0.000 1.083 12 I CB 0.934 38.546 38.000 -0.646 0.000 1.245 12 I HN 0.252 nan 8.210 nan 0.000 0.434 13 F N 4.677 124.526 119.950 -0.168 0.000 2.480 13 F HA 0.682 5.226 4.527 0.029 0.000 0.329 13 F C 0.342 176.223 175.800 0.134 0.000 1.091 13 F CA -0.716 57.300 58.000 0.025 0.000 0.972 13 F CB 1.611 40.698 39.000 0.145 0.000 1.150 13 F HN 0.286 nan 8.300 nan 0.000 0.467 14 R N 1.296 121.997 120.500 0.335 0.000 2.534 14 R HA 0.774 5.132 4.340 0.030 0.000 0.301 14 R C -0.475 175.962 176.300 0.229 0.000 0.961 14 R CA -0.415 55.855 56.100 0.284 0.000 0.871 14 R CB 1.729 32.135 30.300 0.176 0.000 1.170 14 R HN 0.953 nan 8.270 nan 0.000 0.446 15 G N 0.633 109.581 108.800 0.246 0.000 2.356 15 G HA2 -0.024 3.954 3.960 0.030 0.000 0.288 15 G HA3 -0.024 3.954 3.960 0.030 0.000 0.288 15 G C -1.219 173.720 174.900 0.065 0.000 1.302 15 G CA -0.404 44.741 45.100 0.075 0.000 0.887 15 G HN 0.510 nan 8.290 nan 0.000 0.521 16 T N -0.875 113.638 114.554 -0.069 0.000 2.889 16 T HA 0.690 5.058 4.350 0.030 0.000 0.291 16 T C -1.008 173.560 174.700 -0.219 0.000 0.995 16 T CA -0.196 61.892 62.100 -0.020 0.000 1.092 16 T CB 0.233 69.098 68.868 -0.006 0.000 0.954 16 T HN 0.557 nan 8.240 nan 0.000 0.506 17 F N 3.315 123.283 119.950 0.030 0.000 2.493 17 F HA 0.580 5.125 4.527 0.031 0.000 0.329 17 F C -0.366 175.517 175.800 0.138 0.000 1.126 17 F CA -0.905 57.131 58.000 0.060 0.000 0.937 17 F CB 2.319 41.191 39.000 -0.213 0.000 1.146 17 F HN 0.324 nan 8.300 nan 0.000 0.442 18 V N 3.679 123.865 119.914 0.453 0.000 2.407 18 V HA 0.547 4.685 4.120 0.030 0.000 0.291 18 V C -0.524 175.903 176.094 0.555 0.000 1.018 18 V CA -0.641 61.837 62.300 0.297 0.000 0.842 18 V CB 1.141 32.942 31.823 -0.036 0.000 0.996 18 V HN 0.993 nan 8.190 nan 0.000 0.426 19 H N 1.783 121.028 119.070 0.292 0.000 2.928 19 H HA 0.816 5.389 4.556 0.029 0.000 0.285 19 H C -1.075 174.395 175.328 0.237 0.000 1.438 19 H CA -0.921 55.286 56.048 0.265 0.000 1.176 19 H CB 1.796 31.549 29.762 -0.015 0.000 1.864 19 H HN 0.413 nan 8.280 nan 0.000 0.567 20 S N 0.320 115.886 115.700 -0.224 0.000 2.532 20 S HA 0.508 4.996 4.470 0.030 0.000 0.301 20 S C -0.451 173.775 174.600 -0.623 0.000 1.083 20 S CA -0.289 57.710 58.200 -0.336 0.000 1.025 20 S CB 1.770 64.831 63.200 -0.231 0.000 1.056 20 S HN 0.854 nan 8.310 nan 0.000 0.494 21 T N -1.827 112.448 114.554 -0.465 0.000 2.807 21 T HA 0.486 4.854 4.350 0.030 0.000 0.277 21 T C 0.012 174.511 174.700 -0.336 0.000 1.006 21 T CA -0.899 60.945 62.100 -0.427 0.000 1.006 21 T CB 0.555 69.292 68.868 -0.218 0.000 1.274 21 T HN 0.671 nan 8.240 nan 0.000 0.569 22 W N 0.376 121.646 121.300 -0.051 0.000 2.800 22 W HA 0.098 4.773 4.660 0.024 0.000 0.249 22 W C 2.203 178.709 176.519 -0.021 0.000 1.294 22 W CA 0.511 57.838 57.345 -0.029 0.000 1.402 22 W CB 0.127 29.577 29.460 -0.015 0.000 1.126 22 W HN 0.922 nan 8.180 nan 0.000 0.652 23 T N -4.735 109.918 114.554 0.164 0.000 3.003 23 T HA 0.200 4.568 4.350 0.030 0.000 0.261 23 T C 0.003 174.732 174.700 0.049 0.000 1.003 23 T CA -0.239 61.924 62.100 0.104 0.000 0.917 23 T CB -0.088 68.834 68.868 0.090 0.000 1.084 23 T HN -0.050 nan 8.240 nan 0.000 0.522 24 C N 2.593 121.898 119.300 0.008 0.000 2.505 24 C HA 0.606 5.084 4.460 0.030 0.000 0.342 24 C C -1.958 173.010 174.990 -0.037 0.000 1.121 24 C CA -1.714 57.296 59.018 -0.014 0.000 1.306 24 C CB 1.537 29.264 27.740 -0.023 0.000 1.897 24 C HN 0.108 nan 8.230 nan 0.000 0.446 25 P HA -0.088 nan 4.420 nan 0.000 0.215 25 P C 0.149 177.484 177.300 0.057 0.000 1.153 25 P CA 1.349 64.460 63.100 0.018 0.000 0.853 25 P CB 0.147 31.863 31.700 0.027 0.000 0.788 26 M N -0.414 119.183 119.600 -0.005 0.000 2.122 26 M HA 0.216 4.714 4.480 0.030 0.000 0.269 26 M C -1.212 175.055 176.300 -0.055 0.000 0.954 26 M CA -0.552 54.715 55.300 -0.054 0.000 0.998 26 M CB 1.805 34.274 32.600 -0.219 0.000 1.755 26 M HN -0.288 nan 8.290 nan 0.000 0.459 27 E N 3.997 124.195 120.200 -0.003 0.000 2.146 27 E HA 0.445 4.813 4.350 0.030 0.000 0.282 27 E C -1.551 175.111 176.600 0.104 0.000 0.989 27 E CA -0.569 55.865 56.400 0.056 0.000 0.799 27 E CB 1.330 31.088 29.700 0.097 0.000 1.088 27 E HN 0.543 nan 8.360 nan 0.000 0.397 28 V N 6.893 126.813 119.914 0.011 0.000 2.350 28 V HA 0.227 4.365 4.120 0.030 0.000 0.276 28 V C 0.008 176.093 176.094 -0.015 0.000 1.028 28 V CA -0.540 61.745 62.300 -0.024 0.000 0.860 28 V CB 0.924 32.681 31.823 -0.110 0.000 0.990 28 V HN 0.673 nan 8.190 nan 0.000 0.453 29 L N 6.740 127.943 121.223 -0.032 0.000 2.297 29 L HA 0.520 4.878 4.340 0.030 0.000 0.277 29 L C 0.458 177.299 176.870 -0.048 0.000 1.040 29 L CA -0.324 54.378 54.840 -0.230 0.000 0.867 29 L CB 0.672 42.378 42.059 -0.589 0.000 1.244 29 L HN 0.566 nan 8.230 nan 0.000 0.433 30 R N 1.536 122.109 120.500 0.121 0.000 2.410 30 R HA 0.143 4.501 4.340 0.030 0.000 0.288 30 R C -0.226 176.289 176.300 0.358 0.000 1.051 30 R CA -0.863 55.351 56.100 0.189 0.000 1.021 30 R CB 0.699 31.058 30.300 0.100 0.000 1.032 30 R HN 0.435 nan 8.270 nan 0.000 0.481 31 D N 1.539 122.095 120.400 0.259 0.000 2.886 31 D HA -0.194 4.464 4.640 0.030 0.000 0.221 31 D C -1.071 175.392 176.300 0.272 0.000 1.227 31 D CA 1.182 55.324 54.000 0.237 0.000 0.746 31 D CB -0.682 40.213 40.800 0.158 0.000 0.935 31 D HN 0.459 nan 8.370 nan 0.000 0.399 32 H N -0.242 118.958 119.070 0.216 0.000 2.676 32 H HA 0.765 5.338 4.556 0.030 0.000 0.352 32 H C 0.101 175.548 175.328 0.198 0.000 1.193 32 H CA -0.608 55.542 56.048 0.170 0.000 1.243 32 H CB 1.091 30.916 29.762 0.105 0.000 1.751 32 H HN 0.101 nan 8.280 nan 0.000 0.567 33 L N 1.985 123.317 121.223 0.183 0.000 2.333 33 L HA 0.410 4.768 4.340 0.030 0.000 0.280 33 L C -1.136 175.749 176.870 0.025 0.000 1.004 33 L CA -0.550 54.392 54.840 0.170 0.000 0.820 33 L CB 1.519 43.703 42.059 0.208 0.000 1.247 33 L HN 0.249 nan 8.230 nan 0.000 0.416 34 L N 2.729 123.830 121.223 -0.204 0.000 2.356 34 L HA 0.804 5.162 4.340 0.030 0.000 0.277 34 L C -0.113 176.236 176.870 -0.868 0.000 0.996 34 L CA -0.219 54.244 54.840 -0.627 0.000 0.822 34 L CB 1.707 43.194 42.059 -0.954 0.000 1.256 34 L HN 0.609 nan 8.230 nan 0.000 0.413 35 G N 4.122 111.905 108.800 -1.696 0.000 2.379 35 G HA2 0.590 4.568 3.960 0.030 0.000 0.327 35 G HA3 0.590 4.568 3.960 0.030 0.000 0.327 35 G C -1.408 172.802 174.900 -1.150 0.000 1.145 35 G CA -0.402 43.654 45.100 -1.740 0.000 0.905 35 G HN 0.413 nan 8.290 nan 0.000 0.466 36 V N 1.971 121.399 119.914 -0.809 0.000 2.448 36 V HA 0.475 4.613 4.120 0.030 0.000 0.295 36 V C 0.696 176.572 176.094 -0.363 0.000 1.025 36 V CA -0.809 61.170 62.300 -0.536 0.000 0.859 36 V CB 1.206 32.758 31.823 -0.453 0.000 0.988 36 V HN 1.034 nan 8.190 nan 0.000 0.431 37 S N 1.952 117.497 115.700 -0.258 0.000 2.617 37 S HA 0.135 4.623 4.470 0.030 0.000 0.259 37 S C 0.808 175.351 174.600 -0.093 0.000 1.301 37 S CA 0.041 58.152 58.200 -0.149 0.000 0.984 37 S CB 0.806 63.961 63.200 -0.074 0.000 0.954 37 S HN 0.741 nan 8.310 nan 0.000 0.572 38 D N 0.218 120.584 120.400 -0.057 0.000 2.264 38 D HA -0.057 4.602 4.640 0.030 0.000 0.208 38 D C 2.002 178.299 176.300 -0.005 0.000 0.966 38 D CA 1.474 55.449 54.000 -0.041 0.000 0.864 38 D CB -0.105 40.682 40.800 -0.022 0.000 0.933 38 D HN 0.636 nan 8.370 nan 0.000 0.499 39 S N -2.070 113.633 115.700 0.006 0.000 2.501 39 S HA 0.246 4.734 4.470 0.030 0.000 0.220 39 S C 1.733 176.356 174.600 0.038 0.000 0.997 39 S CA 0.563 58.778 58.200 0.024 0.000 0.919 39 S CB 0.768 63.984 63.200 0.027 0.000 0.778 39 S HN 0.284 nan 8.310 nan 0.000 0.523 40 G N 0.885 109.706 108.800 0.036 0.000 2.205 40 G HA2 -0.133 3.845 3.960 0.030 0.000 0.180 40 G HA3 -0.133 3.845 3.960 0.030 0.000 0.180 40 G C -0.208 174.734 174.900 0.070 0.000 1.004 40 G CA -0.411 44.737 45.100 0.079 0.000 0.670 40 G HN 0.508 nan 8.290 nan 0.000 0.496 41 K N 0.522 120.927 120.400 0.009 0.000 2.130 41 K HA 0.595 4.933 4.320 0.030 0.000 0.268 41 K C 0.312 176.849 176.600 -0.106 0.000 0.983 41 K CA -0.830 55.452 56.287 -0.008 0.000 0.893 41 K CB 1.924 34.422 32.500 -0.004 0.000 1.066 41 K HN 0.203 nan 8.250 nan 0.000 0.450 42 I N 2.360 122.876 120.570 -0.089 0.000 2.587 42 I HA -0.123 4.065 4.170 0.030 0.000 0.284 42 I C 1.263 177.225 176.117 -0.258 0.000 1.134 42 I CA 0.130 61.294 61.300 -0.226 0.000 1.410 42 I CB 0.587 38.522 38.000 -0.109 0.000 1.392 42 I HN 0.427 nan 8.210 nan 0.000 0.545 43 V N 7.797 127.418 119.914 -0.488 0.000 3.379 43 V HA 0.240 4.378 4.120 0.030 0.000 0.249 43 V C -0.131 175.727 176.094 -0.393 0.000 1.184 43 V CA 0.461 62.479 62.300 -0.470 0.000 1.106 43 V CB 0.312 31.718 31.823 -0.695 0.000 0.826 43 V HN 0.686 nan 8.190 nan 0.000 0.465 44 F N -1.073 118.612 119.950 -0.442 0.000 2.693 44 F HA 0.756 5.302 4.527 0.030 0.000 0.309 44 F C -1.537 174.102 175.800 -0.269 0.000 1.129 44 F CA -1.576 56.262 58.000 -0.270 0.000 0.948 44 F CB 1.775 40.617 39.000 -0.262 0.000 1.315 44 F HN -0.158 nan 8.300 nan 0.000 0.447 45 L N 2.026 123.297 121.223 0.080 0.000 2.541 45 L HA 0.756 5.114 4.340 0.030 0.000 0.266 45 L C -1.534 175.410 176.870 0.123 0.000 0.966 45 L CA -0.024 54.800 54.840 -0.027 0.000 0.871 45 L CB 1.785 43.722 42.059 -0.204 0.000 1.232 45 L HN 0.850 nan 8.230 nan 0.000 0.408 46 E N 1.805 122.095 120.200 0.150 0.000 2.449 46 E HA 0.455 4.823 4.350 0.030 0.000 0.278 46 E C -1.308 175.154 176.600 -0.231 0.000 0.992 46 E CA -0.835 55.598 56.400 0.055 0.000 0.807 46 E CB 1.654 31.369 29.700 0.026 0.000 1.350 46 E HN 0.612 nan 8.360 nan 0.000 0.462 47 E N 0.460 120.345 120.200 -0.525 0.000 2.467 47 E HA -0.007 4.361 4.350 0.030 0.000 0.264 47 E C 0.379 176.839 176.600 -0.233 0.000 1.020 47 E CA 0.476 56.499 56.400 -0.629 0.000 0.945 47 E CB 0.522 30.014 29.700 -0.347 0.000 0.942 47 E HN 0.594 nan 8.360 nan 0.000 0.449 48 A N 2.616 125.356 122.820 -0.135 0.000 2.125 48 A HA -0.186 4.152 4.320 0.030 0.000 0.219 48 A C 2.116 179.693 177.584 -0.012 0.000 1.156 48 A CA 1.529 53.558 52.037 -0.013 0.000 0.671 48 A CB -0.571 18.454 19.000 0.041 0.000 0.794 48 A HN 0.639 nan 8.150 nan 0.000 0.459 49 S N -0.463 115.215 115.700 -0.037 0.000 2.419 49 S HA -0.182 4.306 4.470 0.030 0.000 0.235 49 S C 1.381 175.965 174.600 -0.027 0.000 1.019 49 S CA 1.253 59.438 58.200 -0.024 0.000 0.982 49 S CB -0.323 62.861 63.200 -0.028 0.000 0.789 49 S HN 0.598 nan 8.310 nan 0.000 0.490 50 Q N 0.808 120.586 119.800 -0.038 0.000 2.322 50 Q HA 0.176 4.534 4.340 0.030 0.000 0.203 50 Q C 1.780 177.757 176.000 -0.038 0.000 0.923 50 Q CA 0.113 55.892 55.803 -0.041 0.000 0.949 50 Q CB -0.246 28.462 28.738 -0.050 0.000 1.039 50 Q HN 0.804 nan 8.270 nan 0.000 0.496 51 Q N 1.084 120.880 119.800 -0.006 0.000 2.135 51 Q HA -0.244 4.114 4.340 0.030 0.000 0.204 51 Q C 1.604 177.580 176.000 -0.039 0.000 0.981 51 Q CA 1.645 57.467 55.803 0.032 0.000 0.856 51 Q CB 0.265 29.044 28.738 0.068 0.000 0.902 51 Q HN 0.396 nan 8.270 nan 0.000 0.425 52 E N 0.554 120.720 120.200 -0.056 0.000 2.007 52 E HA -0.236 4.132 4.350 0.030 0.000 0.194 52 E C 1.885 178.407 176.600 -0.129 0.000 0.999 52 E CA 1.681 58.026 56.400 -0.091 0.000 0.811 52 E CB -0.074 29.589 29.700 -0.062 0.000 0.762 52 E HN 0.217 nan 8.360 nan 0.000 0.450 53 K N -0.087 120.253 120.400 -0.101 0.000 2.152 53 K HA -0.170 4.168 4.320 0.030 0.000 0.206 53 K C 2.003 178.522 176.600 -0.135 0.000 1.048 53 K CA 1.410 57.634 56.287 -0.106 0.000 0.933 53 K CB -0.097 32.360 32.500 -0.073 0.000 0.721 53 K HN 0.183 nan 8.250 nan 0.000 0.447 54 L N -0.118 121.018 121.223 -0.144 0.000 2.162 54 L HA 0.018 4.376 4.340 0.030 0.000 0.205 54 L C 2.559 179.224 176.870 -0.341 0.000 1.086 54 L CA 0.819 55.585 54.840 -0.122 0.000 0.778 54 L CB -0.404 41.519 42.059 -0.226 0.000 0.928 54 L HN 0.222 nan 8.230 nan 0.000 0.446 55 A N 0.370 122.759 122.820 -0.718 0.000 1.978 55 A HA -0.226 4.112 4.320 0.030 0.000 0.220 55 A C 2.286 179.515 177.584 -0.592 0.000 1.170 55 A CA 1.734 53.032 52.037 -1.233 0.000 0.636 55 A CB -0.292 18.230 19.000 -0.797 0.000 0.810 55 A HN 0.314 nan 8.150 nan 0.000 0.448 56 K N -0.457 119.736 120.400 -0.345 0.000 1.984 56 K HA -0.098 4.240 4.320 0.030 0.000 0.209 56 K C 2.117 178.583 176.600 -0.223 0.000 1.046 56 K CA 1.395 57.544 56.287 -0.229 0.000 0.934 56 K CB -0.241 32.156 32.500 -0.173 0.000 0.717 56 K HN 0.539 nan 8.250 nan 0.000 0.438 57 E N -0.277 119.774 120.200 -0.247 0.000 2.048 57 E HA -0.218 4.150 4.350 0.030 0.000 0.202 57 E C 1.560 177.895 176.600 -0.441 0.000 1.021 57 E CA 1.692 57.861 56.400 -0.386 0.000 0.825 57 E CB -0.085 29.322 29.700 -0.489 0.000 0.756 57 E HN 0.419 nan 8.360 nan 0.000 0.454 58 W N -1.027 120.233 121.300 -0.067 0.000 3.278 58 W HA 0.169 4.846 4.660 0.027 0.000 0.308 58 W C 0.190 176.778 176.519 0.116 0.000 1.253 58 W CA -0.369 57.048 57.345 0.120 0.000 1.759 58 W CB 0.089 29.789 29.460 0.400 0.000 1.093 58 W HN -0.006 nan 8.180 nan 0.000 0.648 59 C N 1.690 121.025 119.300 0.059 0.000 4.067 59 C HA -0.222 4.256 4.460 0.030 0.000 0.305 59 C C -0.001 175.073 174.990 0.140 0.000 1.305 59 C CA -0.293 58.737 59.018 0.020 0.000 2.111 59 C CB -3.574 24.188 27.740 0.037 0.000 1.339 59 C HN 0.357 nan 8.230 nan 0.000 0.668 60 F N -1.487 118.512 119.950 0.081 0.000 2.563 60 F HA 0.809 5.354 4.527 0.030 0.000 0.316 60 F C -0.233 175.584 175.800 0.029 0.000 1.076 60 F CA -1.516 56.518 58.000 0.056 0.000 0.921 60 F CB 0.905 39.949 39.000 0.074 0.000 1.209 60 F HN -0.004 nan 8.300 nan 0.000 0.462 61 K N 3.128 123.655 120.400 0.212 0.000 2.172 61 K HA 0.303 4.642 4.320 0.030 0.000 0.276 61 K C -2.067 174.667 176.600 0.224 0.000 1.013 61 K CA -1.550 54.812 56.287 0.124 0.000 0.913 61 K CB 1.326 33.871 32.500 0.075 0.000 1.055 61 K HN 0.330 nan 8.250 nan 0.000 0.461 62 P HA -0.257 nan 4.420 nan 0.000 0.218 62 P C 1.011 178.382 177.300 0.118 0.000 1.150 62 P CA 1.245 64.443 63.100 0.163 0.000 0.841 62 P CB -0.128 31.625 31.700 0.087 0.000 0.784 63 C N -2.228 117.123 119.300 0.085 0.000 2.491 63 C HA 0.098 4.576 4.460 0.030 0.000 0.277 63 C C 2.017 177.036 174.990 0.048 0.000 1.455 63 C CA -0.109 58.943 59.018 0.056 0.000 1.758 63 C CB -1.933 25.832 27.740 0.041 0.000 1.745 63 C HN 0.221 nan 8.230 nan 0.000 0.558 64 E N 0.714 120.954 120.200 0.068 0.000 2.400 64 E HA 0.257 4.625 4.350 0.030 0.000 0.195 64 E C 0.346 176.912 176.600 -0.056 0.000 1.012 64 E CA -0.144 56.266 56.400 0.016 0.000 0.875 64 E CB 0.142 29.869 29.700 0.045 0.000 0.859 64 E HN 0.695 nan 8.360 nan 0.000 0.498 65 I N 2.289 122.846 120.570 -0.021 0.000 2.618 65 I HA -0.018 4.170 4.170 0.030 0.000 0.284 65 I C 0.553 176.652 176.117 -0.030 0.000 1.146 65 I CA 0.106 61.368 61.300 -0.064 0.000 1.425 65 I CB 0.368 38.384 38.000 0.026 0.000 1.383 65 I HN -0.085 nan 8.210 nan 0.000 0.562 66 R N 6.429 126.897 120.500 -0.053 0.000 2.207 66 R HA 0.247 4.605 4.340 0.030 0.000 0.334 66 R C -0.466 175.910 176.300 0.125 0.000 1.013 66 R CA -0.411 55.718 56.100 0.049 0.000 0.858 66 R CB 0.756 31.110 30.300 0.090 0.000 1.094 66 R HN 0.589 nan 8.270 nan 0.000 0.457 67 E N 4.385 124.642 120.200 0.095 0.000 2.174 67 E HA 0.164 4.532 4.350 0.030 0.000 0.282 67 E C -0.765 175.871 176.600 0.060 0.000 0.992 67 E CA -0.858 55.596 56.400 0.090 0.000 0.803 67 E CB 0.750 30.488 29.700 0.063 0.000 1.090 67 E HN 0.418 nan 8.360 nan 0.000 0.396 68 L N 2.798 124.046 121.223 0.041 0.000 2.436 68 L HA 0.122 4.480 4.340 0.030 0.000 0.265 68 L C 0.612 177.436 176.870 -0.077 0.000 1.168 68 L CA 0.483 55.290 54.840 -0.056 0.000 0.815 68 L CB 1.104 43.077 42.059 -0.143 0.000 1.109 68 L HN 0.511 nan 8.230 nan 0.000 0.462 69 S N 0.436 116.045 115.700 -0.152 0.000 2.558 69 S HA -0.106 4.382 4.470 0.030 0.000 0.287 69 S C 1.383 175.865 174.600 -0.197 0.000 1.321 69 S CA 0.137 58.195 58.200 -0.237 0.000 1.048 69 S CB 0.104 63.029 63.200 -0.458 0.000 0.844 69 S HN 0.692 nan 8.310 nan 0.000 0.512 70 H N 2.119 121.019 119.070 -0.283 0.000 2.489 70 H HA -0.076 4.498 4.556 0.030 0.000 0.293 70 H C 1.647 176.917 175.328 -0.097 0.000 1.066 70 H CA 2.511 58.462 56.048 -0.162 0.000 1.305 70 H CB -0.058 29.625 29.762 -0.131 0.000 1.386 70 H HN 0.839 nan 8.280 nan 0.000 0.551 71 H N -2.107 116.972 119.070 0.015 0.000 2.594 71 H HA 0.317 4.891 4.556 0.030 0.000 0.279 71 H C -0.205 175.180 175.328 0.094 0.000 1.042 71 H CA -0.299 55.804 56.048 0.092 0.000 1.177 71 H CB 0.526 30.356 29.762 0.114 0.000 1.524 71 H HN 0.298 nan 8.280 nan 0.000 0.537 72 E N 1.410 121.620 120.200 0.018 0.000 2.222 72 E HA 0.427 4.795 4.350 0.030 0.000 0.272 72 E C -1.153 175.401 176.600 -0.077 0.000 0.982 72 E CA -1.033 55.302 56.400 -0.109 0.000 0.842 72 E CB 1.828 31.371 29.700 -0.262 0.000 1.144 72 E HN 0.314 nan 8.360 nan 0.000 0.397 73 F N -0.863 118.897 119.950 -0.317 0.000 2.619 73 F HA 0.524 5.068 4.527 0.029 0.000 0.308 73 F C -1.446 174.099 175.800 -0.424 0.000 1.097 73 F CA -1.290 56.500 58.000 -0.350 0.000 0.953 73 F CB 0.686 39.554 39.000 -0.221 0.000 1.287 73 F HN 0.265 nan 8.300 nan 0.000 0.446 74 F N 3.756 123.503 119.950 -0.338 0.000 2.385 74 F HA 0.672 5.219 4.527 0.032 0.000 0.336 74 F C 0.417 176.355 175.800 0.229 0.000 1.100 74 F CA -0.681 57.163 58.000 -0.260 0.000 1.116 74 F CB 1.634 40.293 39.000 -0.567 0.000 1.166 74 F HN 0.686 nan 8.300 nan 0.000 0.511 75 M N 3.082 123.024 119.600 0.571 0.000 2.658 75 M HA 0.651 5.149 4.480 0.030 0.000 0.295 75 M C -3.037 173.466 176.300 0.338 0.000 1.248 75 M CA -2.410 53.249 55.300 0.599 0.000 0.843 75 M CB 1.958 34.897 32.600 0.565 0.000 1.749 75 M HN 0.060 nan 8.290 nan 0.000 0.464 76 P HA 0.155 nan 4.420 nan 0.000 0.269 76 P C 0.082 177.305 177.300 -0.128 0.000 1.209 76 P CA 0.201 63.120 63.100 -0.302 0.000 0.776 76 P CB 0.236 31.645 31.700 -0.485 0.000 0.876 77 G N 2.680 111.400 108.800 -0.133 0.000 2.414 77 G HA2 0.163 4.141 3.960 0.030 0.000 0.236 77 G HA3 0.163 4.141 3.960 0.030 0.000 0.236 77 G C -0.316 174.515 174.900 -0.115 0.000 1.293 77 G CA -0.455 44.590 45.100 -0.091 0.000 0.869 77 G HN 0.410 nan 8.290 nan 0.000 0.556 78 L N 1.083 122.259 121.223 -0.078 0.000 2.380 78 L HA 0.235 4.593 4.340 0.030 0.000 0.273 78 L C 0.110 176.920 176.870 -0.100 0.000 1.138 78 L CA -0.507 54.276 54.840 -0.096 0.000 0.832 78 L CB 1.325 43.354 42.059 -0.049 0.000 1.124 78 L HN 0.146 nan 8.230 nan 0.000 0.454 79 V N 2.097 121.941 119.914 -0.116 0.000 2.313 79 V HA 0.143 4.281 4.120 0.030 0.000 0.278 79 V C -0.202 175.835 176.094 -0.094 0.000 1.017 79 V CA -0.575 61.664 62.300 -0.102 0.000 0.823 79 V CB 1.223 32.989 31.823 -0.095 0.000 1.010 79 V HN 0.598 nan 8.190 nan 0.000 0.443 80 D N 3.872 124.208 120.400 -0.107 0.000 2.374 80 D HA 0.105 4.763 4.640 0.030 0.000 0.240 80 D C 1.404 177.638 176.300 -0.110 0.000 1.229 80 D CA 0.073 54.006 54.000 -0.113 0.000 0.895 80 D CB 1.630 42.345 40.800 -0.143 0.000 1.046 80 D HN 0.695 nan 8.370 nan 0.000 0.498 81 T N 0.720 115.234 114.554 -0.066 0.000 3.129 81 T HA 0.006 4.374 4.350 0.030 0.000 0.251 81 T C 0.477 175.187 174.700 0.016 0.000 1.117 81 T CA 0.220 62.297 62.100 -0.037 0.000 1.034 81 T CB -0.055 68.795 68.868 -0.029 0.000 0.968 81 T HN 0.423 nan 8.240 nan 0.000 0.526 82 H N -0.373 118.612 119.070 -0.142 0.000 3.235 82 H HA 0.623 5.197 4.556 0.029 0.000 0.324 82 H C -1.839 173.411 175.328 -0.130 0.000 1.059 82 H CA -1.010 54.941 56.048 -0.161 0.000 1.497 82 H CB 0.943 30.563 29.762 -0.237 0.000 1.986 82 H HN 0.381 nan 8.280 nan 0.000 0.444 83 I N 4.531 124.805 120.570 -0.493 0.000 2.680 83 I HA 0.277 4.465 4.170 0.030 0.000 0.291 83 I C -1.362 174.654 176.117 -0.168 0.000 1.244 83 I CA -0.484 60.682 61.300 -0.224 0.000 1.042 83 I CB 1.355 39.312 38.000 -0.073 0.000 1.277 83 I HN 0.725 nan 8.210 nan 0.000 0.423 84 H N 7.417 126.481 119.070 -0.010 0.000 2.872 84 H HA 0.314 4.889 4.556 0.032 0.000 0.273 84 H C 0.995 176.439 175.328 0.193 0.000 1.205 84 H CA 0.268 56.391 56.048 0.126 0.000 1.342 84 H CB 1.630 31.451 29.762 0.099 0.000 1.469 84 H HN 0.846 nan 8.280 nan 0.000 0.487 85 A N 3.346 126.355 122.820 0.316 0.000 1.927 85 A HA -0.250 4.088 4.320 0.030 0.000 0.220 85 A C 2.361 180.178 177.584 0.388 0.000 1.185 85 A CA 2.141 54.324 52.037 0.242 0.000 0.639 85 A CB -0.536 18.357 19.000 -0.179 0.000 0.820 85 A HN 0.675 nan 8.150 nan 0.000 0.451 86 S N -0.985 114.908 115.700 0.322 0.000 2.547 86 S HA -0.090 4.399 4.470 0.030 0.000 0.235 86 S C 1.372 176.020 174.600 0.079 0.000 0.980 86 S CA 1.156 59.283 58.200 -0.122 0.000 0.941 86 S CB -0.221 62.633 63.200 -0.577 0.000 0.763 86 S HN 0.725 nan 8.310 nan 0.000 0.532 87 Q N -1.033 118.858 119.800 0.152 0.000 2.247 87 Q HA 0.252 4.610 4.340 0.030 0.000 0.211 87 Q C 0.888 176.746 176.000 -0.237 0.000 0.861 87 Q CA -0.202 55.567 55.803 -0.056 0.000 0.949 87 Q CB -0.082 28.563 28.738 -0.154 0.000 1.115 87 Q HN 0.658 nan 8.270 nan 0.000 0.507 88 Y N 1.038 121.313 120.300 -0.041 0.000 2.315 88 Y HA -0.255 4.314 4.550 0.031 0.000 0.288 88 Y C 2.410 178.298 175.900 -0.020 0.000 1.154 88 Y CA 1.521 59.606 58.100 -0.025 0.000 1.229 88 Y CB -0.106 38.384 38.460 0.050 0.000 0.980 88 Y HN 0.067 nan 8.280 nan 0.000 0.540 89 S N -0.098 115.596 115.700 -0.009 0.000 2.387 89 S HA -0.240 4.248 4.470 0.030 0.000 0.230 89 S C 1.405 176.019 174.600 0.023 0.000 1.035 89 S CA 1.853 60.069 58.200 0.026 0.000 1.014 89 S CB -0.777 62.594 63.200 0.285 0.000 0.836 89 S HN 0.611 nan 8.310 nan 0.000 0.466 90 F N 0.170 120.093 119.950 -0.044 0.000 2.683 90 F HA 0.714 5.260 4.527 0.030 0.000 0.306 90 F C 0.255 176.022 175.800 -0.055 0.000 1.102 90 F CA -0.782 57.189 58.000 -0.049 0.000 1.244 90 F CB -0.424 38.564 39.000 -0.019 0.000 1.029 90 F HN 0.138 nan 8.300 nan 0.000 0.545 91 A N 1.229 123.826 122.820 -0.372 0.000 2.540 91 A HA 0.419 4.757 4.320 0.030 0.000 0.239 91 A C 1.563 179.096 177.584 -0.085 0.000 1.061 91 A CA 0.729 52.635 52.037 -0.219 0.000 0.758 91 A CB -0.868 18.026 19.000 -0.178 0.000 0.991 91 A HN 1.610 nan 8.150 nan 0.000 0.502 92 G N 0.545 109.352 108.800 0.012 0.000 2.141 92 G HA2 -0.063 3.915 3.960 0.030 0.000 0.231 92 G HA3 -0.063 3.915 3.960 0.030 0.000 0.231 92 G C 0.242 175.112 174.900 -0.049 0.000 0.984 92 G CA 0.501 45.590 45.100 -0.018 0.000 0.660 92 G HN 1.587 nan 8.290 nan 0.000 0.525 93 S N -1.020 114.686 115.700 0.010 0.000 2.564 93 S HA 0.683 5.171 4.470 0.030 0.000 0.274 93 S C 0.821 175.429 174.600 0.012 0.000 1.124 93 S CA 0.879 59.086 58.200 0.011 0.000 0.869 93 S CB 1.505 64.749 63.200 0.073 0.000 1.105 93 S HN 1.594 nan 8.310 nan 0.000 0.472 94 S N 0.476 116.108 115.700 -0.114 0.000 3.586 94 S HA -0.188 4.300 4.470 0.030 0.000 0.309 94 S C 0.118 174.623 174.600 -0.158 0.000 1.195 94 S CA 1.064 59.033 58.200 -0.385 0.000 0.895 94 S CB -2.289 60.354 63.200 -0.927 0.000 0.983 94 S HN 0.970 nan 8.310 nan 0.000 0.563 95 I N -0.404 120.147 120.570 -0.031 0.000 2.261 95 I HA 0.546 4.734 4.170 0.030 0.000 0.285 95 I C 0.293 176.407 176.117 -0.005 0.000 1.113 95 I CA -0.389 60.888 61.300 -0.037 0.000 1.377 95 I CB 0.077 38.059 38.000 -0.031 0.000 1.530 95 I HN 0.109 nan 8.210 nan 0.000 0.607 96 D N 2.135 122.586 120.400 0.084 0.000 2.651 96 D HA 0.322 4.980 4.640 0.030 0.000 0.280 96 D C -0.417 175.982 176.300 0.165 0.000 1.496 96 D CA -0.160 53.902 54.000 0.103 0.000 0.792 96 D CB 0.461 41.319 40.800 0.097 0.000 1.144 96 D HN 0.250 nan 8.370 nan 0.000 0.470 97 L N 0.883 122.232 121.223 0.210 0.000 2.466 97 L HA 0.583 4.941 4.340 0.030 0.000 0.258 97 L C -2.538 174.418 176.870 0.142 0.000 0.973 97 L CA -2.060 52.901 54.840 0.202 0.000 0.826 97 L CB 2.391 44.628 42.059 0.296 0.000 1.372 97 L HN -0.193 nan 8.230 nan 0.000 0.409 98 P HA 0.136 nan 4.420 nan 0.000 0.274 98 P C 0.994 178.353 177.300 0.098 0.000 1.246 98 P CA -0.522 62.600 63.100 0.038 0.000 0.795 98 P CB 0.915 32.627 31.700 0.019 0.000 1.006 99 L N 1.769 123.017 121.223 0.042 0.000 2.011 99 L HA -0.264 4.095 4.340 0.030 0.000 0.225 99 L C 2.302 179.300 176.870 0.214 0.000 1.084 99 L CA 2.127 57.029 54.840 0.103 0.000 0.791 99 L CB -1.530 40.552 42.059 0.038 0.000 0.898 99 L HN 0.333 nan 8.230 nan 0.000 0.440 100 L N -1.302 120.012 121.223 0.151 0.000 2.056 100 L HA -0.172 4.186 4.340 0.030 0.000 0.207 100 L C 2.480 179.403 176.870 0.087 0.000 1.078 100 L CA 1.497 56.423 54.840 0.142 0.000 0.749 100 L CB -0.648 41.494 42.059 0.138 0.000 0.901 100 L HN 0.367 nan 8.230 nan 0.000 0.433 101 E N -0.691 119.561 120.200 0.086 0.000 2.106 101 E HA -0.250 4.118 4.350 0.030 0.000 0.192 101 E C 1.845 178.455 176.600 0.016 0.000 0.984 101 E CA 1.228 57.651 56.400 0.039 0.000 0.806 101 E CB -0.224 29.505 29.700 0.047 0.000 0.750 101 E HN 0.448 nan 8.360 nan 0.000 0.458 102 W N 1.730 122.998 121.300 -0.052 0.000 2.317 102 W HA -0.242 4.436 4.660 0.029 0.000 0.318 102 W C 1.691 178.128 176.519 -0.137 0.000 1.227 102 W CA 1.612 58.969 57.345 0.020 0.000 1.269 102 W CB -0.421 29.074 29.460 0.057 0.000 1.155 102 W HN -0.020 nan 8.180 nan 0.000 0.484 103 L N -0.282 120.771 121.223 -0.283 0.000 2.042 103 L HA -0.295 4.063 4.340 0.030 0.000 0.210 103 L C 2.437 178.659 176.870 -1.080 0.000 1.076 103 L CA 2.074 56.385 54.840 -0.883 0.000 0.749 103 L CB -1.296 40.325 42.059 -0.730 0.000 0.893 103 L HN -0.009 nan 8.230 nan 0.000 0.432 104 T N -1.078 113.162 114.554 -0.524 0.000 2.777 104 T HA -0.211 4.157 4.350 0.030 0.000 0.266 104 T C 1.931 176.413 174.700 -0.363 0.000 1.040 104 T CA 1.340 63.295 62.100 -0.242 0.000 1.141 104 T CB -0.034 68.824 68.868 -0.016 0.000 0.868 104 T HN 0.235 nan 8.240 nan 0.000 0.444 105 K N -0.574 119.526 120.400 -0.499 0.000 2.116 105 K HA -0.007 4.331 4.320 0.030 0.000 0.203 105 K C 1.529 177.606 176.600 -0.871 0.000 1.052 105 K CA 1.114 56.992 56.287 -0.681 0.000 0.952 105 K CB 0.079 32.041 32.500 -0.898 0.000 0.729 105 K HN 0.463 nan 8.250 nan 0.000 0.446 106 Y N -1.262 118.622 120.300 -0.692 0.000 2.678 106 Y HA 0.098 4.666 4.550 0.030 0.000 0.274 106 Y C 2.411 177.700 175.900 -1.020 0.000 1.114 106 Y CA 0.279 57.831 58.100 -0.914 0.000 1.274 106 Y CB 0.062 37.850 38.460 -1.120 0.000 1.438 106 Y HN -0.073 nan 8.280 nan 0.000 0.493 107 T N 0.920 114.911 114.554 -0.938 0.000 2.770 107 T HA -0.097 4.272 4.350 0.030 0.000 0.263 107 T C 1.658 176.070 174.700 -0.479 0.000 1.039 107 T CA 1.470 63.131 62.100 -0.731 0.000 1.142 107 T CB -0.678 67.584 68.868 -1.010 0.000 0.868 107 T HN 0.181 nan 8.240 nan 0.000 0.435 108 F N 1.510 121.101 119.950 -0.599 0.000 2.113 108 F HA -0.026 4.518 4.527 0.029 0.000 0.297 108 F C -0.417 174.782 175.800 -1.003 0.000 1.103 108 F CA 0.372 57.914 58.000 -0.764 0.000 1.248 108 F CB -1.453 37.098 39.000 -0.750 0.000 0.999 108 F HN 0.158 nan 8.300 nan 0.000 0.475 109 P HA -0.174 nan 4.420 nan 0.000 0.216 109 P C 1.288 178.469 177.300 -0.198 0.000 1.150 109 P CA 1.962 64.796 63.100 -0.445 0.000 0.837 109 P CB -0.219 31.279 31.700 -0.336 0.000 0.786 110 A N 0.535 123.217 122.820 -0.231 0.000 1.855 110 A HA -0.200 4.138 4.320 0.030 0.000 0.215 110 A C 2.145 179.807 177.584 0.130 0.000 1.191 110 A CA 1.546 53.578 52.037 -0.009 0.000 0.613 110 A CB -1.250 17.798 19.000 0.081 0.000 0.829 110 A HN 0.179 nan 8.150 nan 0.000 0.442 111 E N -1.467 118.703 120.200 -0.050 0.000 2.274 111 E HA -0.186 4.182 4.350 0.030 0.000 0.194 111 E C 1.798 178.414 176.600 0.027 0.000 0.996 111 E CA 0.972 57.338 56.400 -0.056 0.000 0.840 111 E CB -0.229 29.376 29.700 -0.158 0.000 0.772 111 E HN 0.807 nan 8.360 nan 0.000 0.491 112 H N 1.469 120.344 119.070 -0.325 0.000 2.456 112 H HA 0.023 4.597 4.556 0.030 0.000 0.296 112 H C 1.689 177.064 175.328 0.078 0.000 1.079 112 H CA 1.161 57.207 56.048 -0.003 0.000 1.322 112 H CB 0.207 30.003 29.762 0.057 0.000 1.388 112 H HN -0.029 nan 8.280 nan 0.000 0.538 113 R N -0.748 119.703 120.500 -0.082 0.000 2.237 113 R HA -0.104 4.254 4.340 0.030 0.000 0.219 113 R C 1.298 177.347 176.300 -0.419 0.000 1.080 113 R CA 0.934 56.770 56.100 -0.439 0.000 0.995 113 R CB -0.298 29.449 30.300 -0.922 0.000 0.875 113 R HN 0.389 nan 8.270 nan 0.000 0.462 114 F N 0.884 120.675 119.950 -0.265 0.000 2.802 114 F HA -0.064 4.481 4.527 0.031 0.000 0.300 114 F C 2.509 177.931 175.800 -0.629 0.000 1.168 114 F CA 0.284 58.139 58.000 -0.241 0.000 1.433 114 F CB 0.020 39.022 39.000 0.002 0.000 1.115 114 F HN -0.034 nan 8.300 nan 0.000 0.582 115 Q N 1.201 120.555 119.800 -0.743 0.000 2.181 115 Q HA -0.200 4.158 4.340 0.030 0.000 0.205 115 Q C 0.852 176.722 176.000 -0.216 0.000 0.980 115 Q CA 1.042 56.549 55.803 -0.493 0.000 0.862 115 Q CB -0.393 28.224 28.738 -0.201 0.000 0.905 115 Q HN 0.139 nan 8.270 nan 0.000 0.429 116 N N 0.506 119.076 118.700 -0.218 0.000 2.420 116 N HA -0.046 4.712 4.740 0.030 0.000 0.262 116 N C 0.395 175.852 175.510 -0.089 0.000 1.144 116 N CA 0.109 53.080 53.050 -0.131 0.000 0.952 116 N CB 0.428 38.829 38.487 -0.143 0.000 1.081 116 N HN 0.370 nan 8.380 nan 0.000 0.480 117 I N 2.990 123.542 120.570 -0.031 0.000 2.928 117 I HA -0.110 4.078 4.170 0.030 0.000 0.266 117 I C 0.941 177.054 176.117 -0.007 0.000 1.234 117 I CA 0.751 62.056 61.300 0.009 0.000 1.483 117 I CB 0.253 38.283 38.000 0.051 0.000 1.097 117 I HN 0.483 nan 8.210 nan 0.000 0.455 118 D N 0.067 120.457 120.400 -0.016 0.000 2.249 118 D HA -0.152 4.506 4.640 0.030 0.000 0.205 118 D C 1.808 178.069 176.300 -0.066 0.000 0.962 118 D CA 0.918 54.903 54.000 -0.026 0.000 0.860 118 D CB -0.105 40.688 40.800 -0.011 0.000 0.955 118 D HN 0.367 nan 8.370 nan 0.000 0.505 119 F N 2.253 122.057 119.950 -0.244 0.000 2.146 119 F HA -0.078 4.467 4.527 0.030 0.000 0.298 119 F C 2.311 177.776 175.800 -0.559 0.000 1.096 119 F CA 1.320 59.100 58.000 -0.367 0.000 1.275 119 F CB -0.043 38.702 39.000 -0.426 0.000 1.008 119 F HN -0.092 nan 8.300 nan 0.000 0.480 120 A N 0.104 122.655 122.820 -0.448 0.000 1.917 120 A HA -0.317 4.021 4.320 0.030 0.000 0.219 120 A C 2.174 179.590 177.584 -0.281 0.000 1.182 120 A CA 2.124 53.836 52.037 -0.543 0.000 0.633 120 A CB -1.151 17.821 19.000 -0.046 0.000 0.819 120 A HN 0.606 nan 8.150 nan 0.000 0.448 121 E N -0.682 119.449 120.200 -0.114 0.000 2.077 121 E HA -0.252 4.117 4.350 0.030 0.000 0.193 121 E C 1.978 178.527 176.600 -0.085 0.000 0.989 121 E CA 1.451 57.842 56.400 -0.015 0.000 0.800 121 E CB -0.114 29.587 29.700 0.002 0.000 0.746 121 E HN 0.592 nan 8.360 nan 0.000 0.452 122 E N 0.060 120.131 120.200 -0.216 0.000 2.017 122 E HA -0.154 4.214 4.350 0.030 0.000 0.193 122 E C 2.011 178.475 176.600 -0.228 0.000 0.997 122 E CA 1.717 57.979 56.400 -0.231 0.000 0.804 122 E CB -0.366 29.145 29.700 -0.315 0.000 0.757 122 E HN 0.177 nan 8.360 nan 0.000 0.448 123 V N 0.297 119.983 119.914 -0.381 0.000 2.295 123 V HA -0.255 3.883 4.120 0.030 0.000 0.246 123 V C 2.220 178.318 176.094 0.006 0.000 1.049 123 V CA 2.001 64.182 62.300 -0.199 0.000 1.024 123 V CB -0.802 30.864 31.823 -0.263 0.000 0.648 123 V HN 0.317 nan 8.190 nan 0.000 0.447 124 Y N 1.063 121.363 120.300 0.000 0.000 2.274 124 Y HA -0.171 4.399 4.550 0.033 0.000 0.290 124 Y C 2.822 178.632 175.900 -0.150 0.000 1.145 124 Y CA 1.327 59.394 58.100 -0.054 0.000 1.203 124 Y CB -1.597 36.868 38.460 0.007 0.000 0.984 124 Y HN 0.246 nan 8.280 nan 0.000 0.533 125 T N -0.006 114.564 114.554 0.028 0.000 2.746 125 T HA -0.139 4.229 4.350 0.030 0.000 0.267 125 T C 2.053 176.581 174.700 -0.286 0.000 1.039 125 T CA 1.202 63.246 62.100 -0.093 0.000 1.142 125 T CB -0.084 68.776 68.868 -0.013 0.000 0.866 125 T HN 0.295 nan 8.240 nan 0.000 0.444 126 R N 0.278 120.652 120.500 -0.209 0.000 2.092 126 R HA 0.025 4.383 4.340 0.030 0.000 0.231 126 R C 2.535 178.520 176.300 -0.526 0.000 1.119 126 R CA 0.864 56.802 56.100 -0.270 0.000 0.970 126 R CB -0.898 29.377 30.300 -0.041 0.000 0.864 126 R HN 0.253 nan 8.270 nan 0.000 0.440 127 V N 0.796 120.359 119.914 -0.585 0.000 2.488 127 V HA -0.139 3.999 4.120 0.030 0.000 0.246 127 V C 2.227 178.072 176.094 -0.415 0.000 1.046 127 V CA 1.205 63.036 62.300 -0.782 0.000 1.053 127 V CB 0.071 31.601 31.823 -0.487 0.000 0.679 127 V HN 0.040 nan 8.190 nan 0.000 0.458 128 V N 0.536 120.250 119.914 -0.334 0.000 2.295 128 V HA -0.254 3.884 4.120 0.030 0.000 0.246 128 V C 2.634 178.512 176.094 -0.361 0.000 1.049 128 V CA 2.610 64.755 62.300 -0.259 0.000 1.024 128 V CB -0.811 30.856 31.823 -0.260 0.000 0.648 128 V HN 0.506 nan 8.190 nan 0.000 0.447 129 R N -0.305 119.823 120.500 -0.620 0.000 2.066 129 R HA -0.157 4.202 4.340 0.030 0.000 0.232 129 R C 2.511 178.649 176.300 -0.271 0.000 1.131 129 R CA 1.558 57.268 56.100 -0.650 0.000 0.955 129 R CB -0.443 29.253 30.300 -1.006 0.000 0.851 129 R HN 0.281 nan 8.270 nan 0.000 0.432 130 R N 1.060 121.332 120.500 -0.380 0.000 2.091 130 R HA -0.131 4.227 4.340 0.030 0.000 0.238 130 R C 2.224 178.355 176.300 -0.282 0.000 1.136 130 R CA 2.494 58.360 56.100 -0.389 0.000 0.959 130 R CB -0.892 29.022 30.300 -0.643 0.000 0.856 130 R HN 0.427 nan 8.270 nan 0.000 0.437 131 T N -1.762 112.667 114.554 -0.208 0.000 2.904 131 T HA -0.013 4.355 4.350 0.030 0.000 0.267 131 T C 2.062 176.754 174.700 -0.015 0.000 1.059 131 T CA 1.087 63.147 62.100 -0.067 0.000 1.137 131 T CB -0.333 68.526 68.868 -0.015 0.000 0.879 131 T HN 0.213 nan 8.240 nan 0.000 0.467 132 L N 1.466 122.692 121.223 0.006 0.000 2.046 132 L HA -0.045 4.313 4.340 0.030 0.000 0.208 132 L C 2.906 179.784 176.870 0.013 0.000 1.077 132 L CA 1.917 56.784 54.840 0.045 0.000 0.747 132 L CB -0.474 41.681 42.059 0.160 0.000 0.896 132 L HN 0.465 nan 8.230 nan 0.000 0.432 133 K N -0.895 119.542 120.400 0.062 0.000 2.439 133 K HA -0.084 4.254 4.320 0.030 0.000 0.197 133 K C 0.984 177.588 176.600 0.006 0.000 1.041 133 K CA 1.046 57.333 56.287 -0.000 0.000 0.970 133 K CB -0.113 32.441 32.500 0.091 0.000 0.773 133 K HN 0.340 nan 8.250 nan 0.000 0.479 134 N N 0.607 119.323 118.700 0.028 0.000 2.235 134 N HA 0.054 4.812 4.740 0.030 0.000 0.209 134 N C 0.150 175.701 175.510 0.069 0.000 1.122 134 N CA 0.677 53.774 53.050 0.080 0.000 0.845 134 N CB 1.254 39.835 38.487 0.156 0.000 1.004 134 N HN 0.529 nan 8.380 nan 0.000 0.499 135 G N 0.957 109.774 108.800 0.028 0.000 2.143 135 G HA2 -0.239 3.739 3.960 0.030 0.000 0.249 135 G HA3 -0.239 3.739 3.960 0.030 0.000 0.249 135 G C 0.095 174.997 174.900 0.002 0.000 0.981 135 G CA 0.081 45.193 45.100 0.020 0.000 0.665 135 G HN 0.258 nan 8.290 nan 0.000 0.528 136 T N 1.721 116.273 114.554 -0.004 0.000 2.776 136 T HA 0.444 4.812 4.350 0.030 0.000 0.292 136 T C 1.734 176.411 174.700 -0.039 0.000 0.921 136 T CA 0.654 62.736 62.100 -0.030 0.000 1.038 136 T CB 1.025 69.874 68.868 -0.033 0.000 0.910 136 T HN 0.632 nan 8.240 nan 0.000 0.536 137 T N -0.107 114.416 114.554 -0.053 0.000 3.044 137 T HA 0.084 4.452 4.350 0.030 0.000 0.255 137 T C 0.838 175.501 174.700 -0.061 0.000 1.073 137 T CA 0.110 62.180 62.100 -0.050 0.000 1.125 137 T CB 0.221 69.052 68.868 -0.060 0.000 0.908 137 T HN 0.437 nan 8.240 nan 0.000 0.480 138 T N 2.161 116.665 114.554 -0.084 0.000 2.809 138 T HA 0.752 5.120 4.350 0.030 0.000 0.284 138 T C -0.808 173.802 174.700 -0.151 0.000 0.992 138 T CA -0.636 61.403 62.100 -0.101 0.000 0.957 138 T CB 1.488 70.310 68.868 -0.077 0.000 0.942 138 T HN 0.503 nan 8.240 nan 0.000 0.439 139 A N 1.529 124.202 122.820 -0.245 0.000 2.342 139 A HA 0.651 4.989 4.320 0.030 0.000 0.323 139 A C -0.105 177.224 177.584 -0.425 0.000 1.125 139 A CA -0.681 51.062 52.037 -0.490 0.000 0.785 139 A CB 0.918 19.290 19.000 -1.046 0.000 1.221 139 A HN 0.926 nan 8.150 nan 0.000 0.463 140 C N 3.529 122.649 119.300 -0.300 0.000 2.203 140 C HA 0.631 5.109 4.460 0.030 0.000 0.325 140 C C -0.814 174.092 174.990 -0.141 0.000 1.156 140 C CA -0.547 58.416 59.018 -0.093 0.000 1.597 140 C CB -2.029 25.702 27.740 -0.016 0.000 2.148 140 C HN 0.669 nan 8.230 nan 0.000 0.472 141 Y N 4.161 124.482 120.300 0.035 0.000 2.320 141 Y HA 0.468 5.036 4.550 0.030 0.000 0.334 141 Y C 0.280 176.179 175.900 -0.002 0.000 1.055 141 Y CA -0.689 57.404 58.100 -0.012 0.000 1.143 141 Y CB 0.783 39.215 38.460 -0.046 0.000 1.193 141 Y HN 0.541 nan 8.280 nan 0.000 0.477 142 F N 2.263 122.152 119.950 -0.101 0.000 2.420 142 F HA 0.421 4.967 4.527 0.031 0.000 0.352 142 F C 0.751 176.560 175.800 0.015 0.000 1.108 142 F CA -0.305 57.630 58.000 -0.109 0.000 1.162 142 F CB 0.763 39.533 39.000 -0.383 0.000 1.118 142 F HN 0.650 nan 8.300 nan 0.000 0.510 143 A N 2.717 125.598 122.820 0.102 0.000 3.909 143 A HA 0.672 5.010 4.320 0.030 0.000 0.180 143 A C 0.554 178.254 177.584 0.193 0.000 1.812 143 A CA 0.723 52.821 52.037 0.102 0.000 1.557 143 A CB -0.245 18.752 19.000 -0.006 0.000 1.216 143 A HN 0.647 nan 8.150 nan 0.000 0.386 144 T N -3.333 111.337 114.554 0.194 0.000 2.716 144 T HA 0.460 4.828 4.350 0.030 0.000 0.286 144 T C 1.085 175.882 174.700 0.162 0.000 1.052 144 T CA 0.159 62.432 62.100 0.288 0.000 1.024 144 T CB 0.404 69.530 68.868 0.430 0.000 1.349 144 T HN 1.012 nan 8.240 nan 0.000 0.525 145 I N -1.251 119.358 120.570 0.065 0.000 2.756 145 I HA 0.101 4.289 4.170 0.030 0.000 0.262 145 I C 0.149 176.150 176.117 -0.193 0.000 1.225 145 I CA 0.456 61.643 61.300 -0.189 0.000 1.472 145 I CB -0.951 36.800 38.000 -0.415 0.000 1.094 145 I HN 0.490 nan 8.210 nan 0.000 0.454 146 H N 1.773 120.937 119.070 0.156 0.000 2.878 146 H HA 0.198 4.771 4.556 0.030 0.000 0.290 146 H C 1.261 176.676 175.328 0.144 0.000 1.065 146 H CA 0.139 56.287 56.048 0.166 0.000 1.477 146 H CB 0.787 30.692 29.762 0.238 0.000 1.484 146 H HN 0.017 nan 8.280 nan 0.000 0.504 147 T N 1.869 116.552 114.554 0.216 0.000 2.788 147 T HA -0.149 4.219 4.350 0.030 0.000 0.268 147 T C 1.343 176.250 174.700 0.344 0.000 1.044 147 T CA 1.426 63.678 62.100 0.253 0.000 1.139 147 T CB 0.011 69.034 68.868 0.259 0.000 0.867 147 T HN 0.631 nan 8.240 nan 0.000 0.454 148 D N 0.779 121.351 120.400 0.287 0.000 2.123 148 D HA 0.015 4.673 4.640 0.030 0.000 0.200 148 D C 2.432 178.896 176.300 0.274 0.000 0.976 148 D CA 0.830 54.980 54.000 0.250 0.000 0.831 148 D CB -0.310 40.603 40.800 0.189 0.000 0.974 148 D HN 0.222 nan 8.370 nan 0.000 0.469 149 S N 0.152 116.042 115.700 0.318 0.000 2.402 149 S HA -0.071 4.417 4.470 0.030 0.000 0.229 149 S C 2.122 177.005 174.600 0.472 0.000 1.021 149 S CA 0.691 59.129 58.200 0.396 0.000 0.974 149 S CB 0.027 63.496 63.200 0.447 0.000 0.800 149 S HN 0.140 nan 8.310 nan 0.000 0.484 150 S N 1.380 117.311 115.700 0.385 0.000 2.414 150 S HA 0.174 4.662 4.470 0.030 0.000 0.227 150 S C 1.710 176.534 174.600 0.373 0.000 1.022 150 S CA 0.451 58.819 58.200 0.280 0.000 0.958 150 S CB -0.213 63.042 63.200 0.091 0.000 0.797 150 S HN 0.364 nan 8.310 nan 0.000 0.493 151 L N 0.827 122.305 121.223 0.427 0.000 2.093 151 L HA -0.076 4.282 4.340 0.030 0.000 0.208 151 L C 2.312 179.297 176.870 0.192 0.000 1.085 151 L CA 0.671 55.688 54.840 0.295 0.000 0.755 151 L CB -0.392 41.802 42.059 0.225 0.000 0.904 151 L HN 0.293 nan 8.230 nan 0.000 0.435 152 L N -0.218 121.126 121.223 0.201 0.000 2.017 152 L HA -0.215 4.143 4.340 0.030 0.000 0.208 152 L C 2.325 179.248 176.870 0.087 0.000 1.073 152 L CA 1.559 56.500 54.840 0.168 0.000 0.745 152 L CB -0.559 41.639 42.059 0.230 0.000 0.894 152 L HN 0.120 nan 8.230 nan 0.000 0.432 153 L N 0.120 121.332 121.223 -0.017 0.000 2.043 153 L HA -0.194 4.164 4.340 0.030 0.000 0.212 153 L C 2.507 179.248 176.870 -0.214 0.000 1.075 153 L CA 2.253 56.886 54.840 -0.345 0.000 0.752 153 L CB -1.231 40.267 42.059 -0.935 0.000 0.891 153 L HN 0.317 nan 8.230 nan 0.000 0.432 154 A N -0.970 121.782 122.820 -0.113 0.000 1.902 154 A HA -0.292 4.046 4.320 0.030 0.000 0.217 154 A C 2.109 179.456 177.584 -0.395 0.000 1.181 154 A CA 1.951 53.865 52.037 -0.205 0.000 0.623 154 A CB -1.055 17.893 19.000 -0.087 0.000 0.818 154 A HN 0.595 nan 8.150 nan 0.000 0.443 155 D N -0.344 119.965 120.400 -0.151 0.000 2.117 155 D HA -0.107 4.551 4.640 0.030 0.000 0.197 155 D C 1.721 177.973 176.300 -0.080 0.000 0.987 155 D CA 1.346 55.310 54.000 -0.061 0.000 0.829 155 D CB -0.194 40.673 40.800 0.112 0.000 0.961 155 D HN 0.488 nan 8.370 nan 0.000 0.460 156 I N 0.175 120.730 120.570 -0.024 0.000 2.226 156 I HA -0.237 3.951 4.170 0.030 0.000 0.245 156 I C 2.504 178.701 176.117 0.134 0.000 1.100 156 I CA 1.569 62.917 61.300 0.080 0.000 1.374 156 I CB -0.583 37.493 38.000 0.127 0.000 1.057 156 I HN 0.217 nan 8.210 nan 0.000 0.413 157 T N -2.162 112.384 114.554 -0.013 0.000 2.821 157 T HA -0.223 4.145 4.350 0.030 0.000 0.267 157 T C 1.555 176.239 174.700 -0.026 0.000 1.046 157 T CA 1.635 63.748 62.100 0.021 0.000 1.139 157 T CB -0.433 68.430 68.868 -0.008 0.000 0.871 157 T HN 0.337 nan 8.240 nan 0.000 0.454 158 D N 1.387 121.670 120.400 -0.195 0.000 2.084 158 D HA -0.147 4.511 4.640 0.030 0.000 0.194 158 D C 2.208 178.463 176.300 -0.076 0.000 0.990 158 D CA 1.485 55.373 54.000 -0.186 0.000 0.826 158 D CB -0.346 40.241 40.800 -0.356 0.000 0.971 158 D HN 0.513 nan 8.370 nan 0.000 0.453 159 K N -1.039 119.292 120.400 -0.114 0.000 2.074 159 K HA -0.184 4.154 4.320 0.030 0.000 0.209 159 K C 1.717 178.109 176.600 -0.347 0.000 1.048 159 K CA 1.369 57.507 56.287 -0.249 0.000 0.926 159 K CB -0.320 31.956 32.500 -0.373 0.000 0.713 159 K HN 0.246 nan 8.250 nan 0.000 0.444 160 F N -0.526 119.420 119.950 -0.006 0.000 2.743 160 F HA 0.201 4.745 4.527 0.029 0.000 0.297 160 F C 1.451 177.282 175.800 0.052 0.000 1.131 160 F CA 0.570 58.595 58.000 0.042 0.000 1.426 160 F CB 0.726 39.749 39.000 0.039 0.000 1.116 160 F HN 0.309 nan 8.300 nan 0.000 0.583 161 G N 0.910 109.790 108.800 0.133 0.000 2.136 161 G HA2 -0.319 3.659 3.960 0.030 0.000 0.242 161 G HA3 -0.319 3.659 3.960 0.030 0.000 0.242 161 G C 0.175 175.119 174.900 0.074 0.000 0.989 161 G CA -0.112 45.038 45.100 0.083 0.000 0.682 161 G HN 0.390 nan 8.290 nan 0.000 0.522 162 Q N -0.084 119.770 119.800 0.091 0.000 2.314 162 Q HA 0.391 4.749 4.340 0.030 0.000 0.258 162 Q C 0.883 176.881 176.000 -0.003 0.000 0.954 162 Q CA -0.603 55.231 55.803 0.051 0.000 0.890 162 Q CB 0.450 29.240 28.738 0.087 0.000 1.210 162 Q HN 0.482 nan 8.270 nan 0.000 0.410 163 R N 1.943 122.421 120.500 -0.036 0.000 2.438 163 R HA 0.533 4.891 4.340 0.030 0.000 0.287 163 R C -1.458 174.770 176.300 -0.121 0.000 1.077 163 R CA 0.265 56.310 56.100 -0.092 0.000 1.034 163 R CB 0.614 30.857 30.300 -0.095 0.000 0.993 163 R HN 0.637 nan 8.270 nan 0.000 0.459 164 A N 4.047 126.753 122.820 -0.190 0.000 2.610 164 A HA 0.566 4.904 4.320 0.030 0.000 0.291 164 A C -1.801 175.584 177.584 -0.331 0.000 1.086 164 A CA -0.750 51.193 52.037 -0.157 0.000 0.677 164 A CB 1.032 20.068 19.000 0.060 0.000 1.278 164 A HN 0.609 nan 8.150 nan 0.000 0.414 165 F N 0.484 120.407 119.950 -0.044 0.000 2.458 165 F HA 0.597 5.134 4.527 0.017 0.000 0.336 165 F C 0.081 175.927 175.800 0.076 0.000 1.114 165 F CA -0.509 57.483 58.000 -0.013 0.000 0.987 165 F CB 2.346 41.301 39.000 -0.074 0.000 1.130 165 F HN 0.302 nan 8.300 nan 0.000 0.458 166 V N 2.212 122.294 119.914 0.279 0.000 2.448 166 V HA 0.749 4.887 4.120 0.030 0.000 0.295 166 V C -0.003 176.244 176.094 0.254 0.000 1.025 166 V CA -0.776 61.676 62.300 0.255 0.000 0.859 166 V CB 1.684 33.643 31.823 0.227 0.000 0.988 166 V HN 0.885 nan 8.190 nan 0.000 0.431 167 G N 3.351 112.161 108.800 0.017 0.000 2.605 167 G HA2 0.398 4.376 3.960 0.030 0.000 0.304 167 G HA3 0.398 4.376 3.960 0.030 0.000 0.304 167 G C -0.507 174.147 174.900 -0.411 0.000 1.333 167 G CA -0.566 44.411 45.100 -0.205 0.000 0.973 167 G HN 0.534 nan 8.290 nan 0.000 0.507 168 K N 3.546 123.457 120.400 -0.816 0.000 2.402 168 K HA 0.108 4.446 4.320 0.030 0.000 0.285 168 K C 0.119 176.500 176.600 -0.365 0.000 1.054 168 K CA -0.177 55.683 56.287 -0.711 0.000 1.001 168 K CB 0.521 32.340 32.500 -1.135 0.000 0.946 168 K HN 0.171 nan 8.250 nan 0.000 0.473 169 V N 5.059 124.853 119.914 -0.199 0.000 2.637 169 V HA -0.005 4.133 4.120 0.030 0.000 0.296 169 V C 0.320 176.371 176.094 -0.073 0.000 1.046 169 V CA -0.506 61.742 62.300 -0.087 0.000 1.066 169 V CB 0.671 32.565 31.823 0.119 0.000 0.968 169 V HN 0.793 nan 8.190 nan 0.000 0.483 170 C N 7.589 126.874 119.300 -0.025 0.000 2.281 170 C HA 0.753 5.231 4.460 0.030 0.000 0.325 170 C C 0.076 175.088 174.990 0.037 0.000 1.282 170 C CA -0.717 58.293 59.018 -0.013 0.000 1.640 170 C CB -0.317 27.425 27.740 0.004 0.000 2.288 170 C HN 0.916 nan 8.230 nan 0.000 0.507 171 M N 2.820 122.403 119.600 -0.029 0.000 2.183 171 M HA 0.384 4.882 4.480 0.030 0.000 0.277 171 M C -0.595 175.670 176.300 -0.059 0.000 0.995 171 M CA -0.243 55.049 55.300 -0.013 0.000 0.969 171 M CB 1.719 34.289 32.600 -0.049 0.000 1.659 171 M HN 0.602 nan 8.290 nan 0.000 0.462 172 D N 2.785 123.179 120.400 -0.010 0.000 2.433 172 D HA 0.257 4.915 4.640 0.030 0.000 0.211 172 D C -0.261 176.030 176.300 -0.016 0.000 1.114 172 D CA 0.158 54.146 54.000 -0.021 0.000 0.837 172 D CB 0.514 41.315 40.800 0.001 0.000 0.984 172 D HN 0.602 nan 8.370 nan 0.000 0.505 173 L N 0.621 121.843 121.223 -0.002 0.000 2.333 173 L HA 0.486 4.844 4.340 0.030 0.000 0.280 173 L C -0.553 176.305 176.870 -0.020 0.000 1.004 173 L CA -0.688 54.148 54.840 -0.007 0.000 0.820 173 L CB 1.564 43.628 42.059 0.009 0.000 1.247 173 L HN -0.140 nan 8.230 nan 0.000 0.416 174 N N 1.566 120.241 118.700 -0.040 0.000 2.827 174 N HA 0.107 4.865 4.740 0.030 0.000 0.240 174 N C -0.311 175.193 175.510 -0.010 0.000 1.352 174 N CA -0.182 52.834 53.050 -0.056 0.000 0.760 174 N CB 0.964 39.338 38.487 -0.188 0.000 1.426 174 N HN 0.482 nan 8.380 nan 0.000 0.561 175 D N -0.202 120.216 120.400 0.030 0.000 2.137 175 D HA -0.085 4.573 4.640 0.030 0.000 0.202 175 D C 1.691 178.026 176.300 0.057 0.000 0.970 175 D CA 1.606 55.621 54.000 0.026 0.000 0.837 175 D CB 0.046 40.858 40.800 0.020 0.000 0.981 175 D HN 0.673 nan 8.370 nan 0.000 0.475 176 T N -2.475 112.157 114.554 0.130 0.000 3.055 176 T HA -0.043 4.325 4.350 0.030 0.000 0.265 176 T C 0.644 175.500 174.700 0.259 0.000 1.111 176 T CA 0.201 62.408 62.100 0.178 0.000 1.118 176 T CB -0.159 68.847 68.868 0.230 0.000 0.909 176 T HN 0.033 nan 8.240 nan 0.000 0.501 177 F N 2.185 122.161 119.950 0.043 0.000 2.824 177 F HA 0.364 4.909 4.527 0.030 0.000 0.368 177 F C -2.318 173.429 175.800 -0.088 0.000 1.398 177 F CA -2.229 55.771 58.000 0.001 0.000 1.142 177 F CB 1.660 40.731 39.000 0.118 0.000 1.997 177 F HN -0.157 nan 8.300 nan 0.000 0.598 178 P HA -0.175 nan 4.420 nan 0.000 0.221 178 P C 0.843 178.058 177.300 -0.141 0.000 1.145 178 P CA 1.373 64.404 63.100 -0.115 0.000 0.795 178 P CB 0.361 31.995 31.700 -0.109 0.000 0.775 179 E N -0.906 119.128 120.200 -0.278 0.000 2.118 179 E HA -0.184 4.184 4.350 0.030 0.000 0.195 179 E C 0.795 177.365 176.600 -0.050 0.000 0.992 179 E CA 0.887 57.139 56.400 -0.246 0.000 0.804 179 E CB -0.914 28.462 29.700 -0.540 0.000 0.741 179 E HN 0.318 nan 8.360 nan 0.000 0.458 180 Y N 2.077 122.329 120.300 -0.080 0.000 2.821 180 Y HA 0.244 4.812 4.550 0.030 0.000 0.331 180 Y C -0.251 175.608 175.900 -0.069 0.000 1.251 180 Y CA -0.619 57.498 58.100 0.028 0.000 1.494 180 Y CB -0.607 37.930 38.460 0.129 0.000 1.493 180 Y HN -0.146 nan 8.280 nan 0.000 0.496 181 K N 1.732 122.006 120.400 -0.210 0.000 2.617 181 K HA 0.553 4.891 4.320 0.030 0.000 0.293 181 K C -1.539 174.962 176.600 -0.166 0.000 1.034 181 K CA -0.988 55.145 56.287 -0.258 0.000 0.884 181 K CB 1.722 34.123 32.500 -0.165 0.000 1.541 181 K HN 0.319 nan 8.250 nan 0.000 0.409 182 E N 0.396 120.513 120.200 -0.139 0.000 2.316 182 E HA 0.313 4.681 4.350 0.030 0.000 0.258 182 E C -0.755 175.816 176.600 -0.048 0.000 0.952 182 E CA -1.248 55.102 56.400 -0.083 0.000 0.818 182 E CB 1.906 31.555 29.700 -0.085 0.000 1.260 182 E HN 0.725 nan 8.360 nan 0.000 0.416 183 T N -2.189 112.350 114.554 -0.026 0.000 2.874 183 T HA 0.121 4.489 4.350 0.030 0.000 0.281 183 T C 1.029 175.725 174.700 -0.006 0.000 0.994 183 T CA -0.422 61.670 62.100 -0.012 0.000 1.015 183 T CB 1.170 70.036 68.868 -0.003 0.000 1.028 183 T HN 0.335 nan 8.240 nan 0.000 0.523 184 T N 0.372 114.928 114.554 0.003 0.000 2.708 184 T HA -0.106 4.263 4.350 0.030 0.000 0.266 184 T C 1.704 176.412 174.700 0.014 0.000 1.037 184 T CA 1.627 63.734 62.100 0.012 0.000 1.146 184 T CB -0.390 68.489 68.868 0.019 0.000 0.865 184 T HN 0.808 nan 8.240 nan 0.000 0.435 185 E N 0.853 121.061 120.200 0.013 0.000 2.031 185 E HA -0.199 4.169 4.350 0.030 0.000 0.193 185 E C 2.352 178.963 176.600 0.018 0.000 0.994 185 E CA 1.186 57.596 56.400 0.017 0.000 0.800 185 E CB -0.097 29.612 29.700 0.016 0.000 0.752 185 E HN 0.594 nan 8.360 nan 0.000 0.447 186 E N 0.120 120.328 120.200 0.014 0.000 2.070 186 E HA -0.237 4.131 4.350 0.030 0.000 0.197 186 E C 2.102 178.709 176.600 0.012 0.000 1.004 186 E CA 1.511 57.920 56.400 0.014 0.000 0.805 186 E CB -0.205 29.500 29.700 0.007 0.000 0.744 186 E HN 0.097 nan 8.360 nan 0.000 0.451 187 S N -0.314 115.387 115.700 0.001 0.000 2.382 187 S HA -0.115 4.373 4.470 0.030 0.000 0.228 187 S C 1.952 176.559 174.600 0.013 0.000 1.027 187 S CA 1.150 59.347 58.200 -0.005 0.000 0.991 187 S CB -0.224 62.970 63.200 -0.010 0.000 0.823 187 S HN 0.341 nan 8.310 nan 0.000 0.469 188 I N 0.706 121.289 120.570 0.022 0.000 2.333 188 I HA -0.088 4.100 4.170 0.030 0.000 0.246 188 I C 2.550 178.691 176.117 0.040 0.000 1.106 188 I CA 0.984 62.302 61.300 0.031 0.000 1.411 188 I CB -0.205 37.813 38.000 0.029 0.000 1.082 188 I HN 0.195 nan 8.210 nan 0.000 0.420 189 K N 0.450 120.873 120.400 0.038 0.000 2.097 189 K HA -0.131 4.207 4.320 0.030 0.000 0.205 189 K C 1.995 178.632 176.600 0.062 0.000 1.050 189 K CA 0.992 57.306 56.287 0.046 0.000 0.938 189 K CB -0.024 32.500 32.500 0.039 0.000 0.718 189 K HN 0.211 nan 8.250 nan 0.000 0.442 190 E N 0.213 120.450 120.200 0.061 0.000 2.208 190 E HA -0.080 4.288 4.350 0.030 0.000 0.193 190 E C 1.928 178.600 176.600 0.120 0.000 0.988 190 E CA 1.026 57.476 56.400 0.084 0.000 0.828 190 E CB -0.091 29.645 29.700 0.059 0.000 0.763 190 E HN 0.255 nan 8.360 nan 0.000 0.478 191 T N 1.283 115.892 114.554 0.091 0.000 2.777 191 T HA -0.111 4.257 4.350 0.030 0.000 0.266 191 T C 1.716 176.520 174.700 0.174 0.000 1.040 191 T CA 1.176 63.349 62.100 0.123 0.000 1.141 191 T CB -0.059 68.850 68.868 0.068 0.000 0.868 191 T HN 0.242 nan 8.240 nan 0.000 0.444 192 E N 0.699 120.969 120.200 0.117 0.000 2.072 192 E HA -0.092 4.276 4.350 0.030 0.000 0.191 192 E C 2.406 179.066 176.600 0.100 0.000 0.985 192 E CA 0.736 57.194 56.400 0.096 0.000 0.801 192 E CB -0.079 29.660 29.700 0.065 0.000 0.750 192 E HN 0.310 nan 8.360 nan 0.000 0.452 193 R N 0.278 120.845 120.500 0.111 0.000 2.073 193 R HA -0.179 4.179 4.340 0.030 0.000 0.234 193 R C 2.212 178.588 176.300 0.126 0.000 1.134 193 R CA 1.368 57.530 56.100 0.103 0.000 0.952 193 R CB -0.367 29.996 30.300 0.105 0.000 0.850 193 R HN 0.161 nan 8.270 nan 0.000 0.433 194 F N 0.804 120.784 119.950 0.049 0.000 2.065 194 F HA -0.247 4.298 4.527 0.029 0.000 0.298 194 F C 1.910 177.744 175.800 0.056 0.000 1.112 194 F CA 1.849 59.884 58.000 0.058 0.000 1.212 194 F CB -0.476 38.558 39.000 0.058 0.000 0.975 194 F HN -0.157 nan 8.300 nan 0.000 0.476 195 V N -0.345 119.613 119.914 0.073 0.000 2.343 195 V HA -0.285 3.853 4.120 0.030 0.000 0.247 195 V C 2.675 178.725 176.094 -0.074 0.000 1.051 195 V CA 1.939 64.226 62.300 -0.023 0.000 1.036 195 V CB -1.056 30.825 31.823 0.097 0.000 0.654 195 V HN 0.580 nan 8.190 nan 0.000 0.451 196 S N -0.049 115.634 115.700 -0.028 0.000 2.355 196 S HA -0.240 4.248 4.470 0.030 0.000 0.222 196 S C 1.924 176.483 174.600 -0.068 0.000 1.031 196 S CA 1.895 60.076 58.200 -0.031 0.000 0.993 196 S CB -0.330 62.869 63.200 -0.000 0.000 0.859 196 S HN 0.716 nan 8.310 nan 0.000 0.453 197 E N 0.105 120.255 120.200 -0.084 0.000 2.208 197 E HA -0.046 4.322 4.350 0.030 0.000 0.193 197 E C 2.208 178.710 176.600 -0.163 0.000 0.988 197 E CA 0.911 57.251 56.400 -0.100 0.000 0.828 197 E CB -0.135 29.531 29.700 -0.056 0.000 0.763 197 E HN 0.505 nan 8.360 nan 0.000 0.478 198 M N 0.299 119.748 119.600 -0.252 0.000 2.099 198 M HA -0.122 4.376 4.480 0.030 0.000 0.262 198 M C 2.334 178.541 176.300 -0.155 0.000 1.067 198 M CA 1.328 56.489 55.300 -0.231 0.000 1.124 198 M CB -0.594 31.787 32.600 -0.366 0.000 1.353 198 M HN 0.174 nan 8.290 nan 0.000 0.410 199 L N -0.609 120.538 121.223 -0.125 0.000 2.156 199 L HA -0.195 4.163 4.340 0.030 0.000 0.208 199 L C 2.443 179.245 176.870 -0.113 0.000 1.095 199 L CA 0.870 55.656 54.840 -0.089 0.000 0.770 199 L CB -0.544 41.484 42.059 -0.050 0.000 0.914 199 L HN 0.373 nan 8.230 nan 0.000 0.439 200 Q N -0.173 119.555 119.800 -0.121 0.000 2.170 200 Q HA -0.187 4.171 4.340 0.030 0.000 0.203 200 Q C 2.098 177.986 176.000 -0.188 0.000 0.976 200 Q CA 1.126 56.855 55.803 -0.122 0.000 0.858 200 Q CB 0.068 28.748 28.738 -0.097 0.000 0.907 200 Q HN 0.267 nan 8.270 nan 0.000 0.433 201 K N 0.534 120.755 120.400 -0.297 0.000 2.211 201 K HA -0.106 4.232 4.320 0.030 0.000 0.203 201 K C 0.634 176.925 176.600 -0.515 0.000 1.050 201 K CA 0.613 56.581 56.287 -0.531 0.000 0.945 201 K CB -0.242 31.647 32.500 -1.020 0.000 0.732 201 K HN 0.195 nan 8.250 nan 0.000 0.451 202 N N 0.033 118.535 118.700 -0.330 0.000 2.740 202 N HA -0.217 4.541 4.740 0.030 0.000 0.248 202 N C -1.151 174.281 175.510 -0.131 0.000 1.062 202 N CA 0.370 53.314 53.050 -0.176 0.000 0.704 202 N CB -1.974 36.437 38.487 -0.127 0.000 0.968 202 N HN 0.213 nan 8.380 nan 0.000 0.547 203 Y N -0.084 120.188 120.300 -0.046 0.000 2.578 203 Y HA -0.022 4.544 4.550 0.027 0.000 0.339 203 Y C 2.159 178.033 175.900 -0.044 0.000 1.231 203 Y CA 0.334 58.407 58.100 -0.045 0.000 1.461 203 Y CB 0.592 39.019 38.460 -0.055 0.000 1.323 203 Y HN 0.204 nan 8.280 nan 0.000 0.590 204 S N 1.940 117.726 115.700 0.143 0.000 2.368 204 S HA -0.165 4.323 4.470 0.030 0.000 0.224 204 S C 1.059 175.673 174.600 0.022 0.000 1.029 204 S CA 1.465 59.701 58.200 0.060 0.000 0.988 204 S CB -0.147 63.082 63.200 0.048 0.000 0.838 204 S HN 0.775 nan 8.310 nan 0.000 0.462 205 R N -0.100 120.402 120.500 0.003 0.000 2.563 205 R HA 0.410 4.768 4.340 0.030 0.000 0.443 205 R C -1.290 174.921 176.300 -0.148 0.000 0.956 205 R CA -0.168 55.887 56.100 -0.075 0.000 1.141 205 R CB 0.031 30.294 30.300 -0.062 0.000 1.553 205 R HN 0.143 nan 8.270 nan 0.000 0.577 206 V N 1.790 121.631 119.914 -0.122 0.000 2.444 206 V HA 0.426 4.564 4.120 0.030 0.000 0.294 206 V C -0.398 175.629 176.094 -0.111 0.000 1.022 206 V CA -0.603 61.585 62.300 -0.186 0.000 0.850 206 V CB 1.789 33.432 31.823 -0.299 0.000 0.992 206 V HN 0.217 nan 8.190 nan 0.000 0.426 207 K N 5.659 125.936 120.400 -0.204 0.000 2.267 207 K HA 0.609 4.947 4.320 0.030 0.000 0.246 207 K C -2.803 173.859 176.600 0.102 0.000 0.954 207 K CA -1.971 54.269 56.287 -0.079 0.000 0.824 207 K CB 2.623 35.010 32.500 -0.187 0.000 1.167 207 K HN 0.351 nan 8.250 nan 0.000 0.431 208 P HA 0.236 nan 4.420 nan 0.000 0.279 208 P C -0.929 176.586 177.300 0.359 0.000 1.239 208 P CA -0.205 63.074 63.100 0.299 0.000 0.789 208 P CB 0.881 32.692 31.700 0.185 0.000 0.933 209 I N 2.471 123.239 120.570 0.330 0.000 2.498 209 I HA 0.219 4.407 4.170 0.030 0.000 0.290 209 I C -0.645 175.506 176.117 0.057 0.000 1.032 209 I CA -1.297 60.106 61.300 0.173 0.000 1.073 209 I CB 2.068 40.109 38.000 0.069 0.000 1.251 209 I HN -0.030 nan 8.210 nan 0.000 0.426 210 V N 6.322 126.252 119.914 0.027 0.000 2.479 210 V HA 0.167 4.305 4.120 0.030 0.000 0.281 210 V C 0.238 176.268 176.094 -0.108 0.000 1.031 210 V CA 0.423 62.712 62.300 -0.018 0.000 1.038 210 V CB 0.769 32.592 31.823 0.001 0.000 0.981 210 V HN 0.792 nan 8.190 nan 0.000 0.478 211 T N 7.747 122.208 114.554 -0.156 0.000 3.401 211 T HA 0.263 4.631 4.350 0.030 0.000 0.341 211 T C -2.580 172.049 174.700 -0.119 0.000 1.674 211 T CA -0.939 60.992 62.100 -0.281 0.000 1.600 211 T CB 0.846 69.378 68.868 -0.561 0.000 0.974 211 T HN 0.489 nan 8.240 nan 0.000 0.672 212 P HA 0.163 nan 4.420 nan 0.000 0.271 212 P C 0.863 178.355 177.300 0.319 0.000 1.226 212 P CA -0.324 62.865 63.100 0.148 0.000 0.765 212 P CB 1.334 33.141 31.700 0.178 0.000 0.835 213 R N 4.038 124.788 120.500 0.416 0.000 2.082 213 R HA -0.080 4.278 4.340 0.030 0.000 0.234 213 R C 0.692 177.504 176.300 0.853 0.000 1.136 213 R CA 1.712 58.204 56.100 0.654 0.000 0.935 213 R CB -0.092 30.533 30.300 0.542 0.000 0.842 213 R HN 0.713 nan 8.270 nan 0.000 0.430 214 F N -6.216 114.035 119.950 0.501 0.000 3.031 214 F HA 0.214 4.758 4.527 0.029 0.000 0.326 214 F C 0.579 176.648 175.800 0.449 0.000 1.143 214 F CA -1.036 57.317 58.000 0.588 0.000 0.871 214 F CB 0.639 40.004 39.000 0.607 0.000 1.377 214 F HN -0.306 nan 8.300 nan 0.000 0.462 215 S N 0.711 116.597 115.700 0.310 0.000 2.374 215 S HA -0.134 4.354 4.470 0.030 0.000 0.227 215 S C 1.704 176.249 174.600 -0.091 0.000 1.037 215 S CA 1.995 60.154 58.200 -0.068 0.000 1.024 215 S CB -0.453 62.498 63.200 -0.416 0.000 0.861 215 S HN 0.515 nan 8.310 nan 0.000 0.456 216 L N 0.694 121.608 121.223 -0.516 0.000 2.191 216 L HA -0.068 4.290 4.340 0.030 0.000 0.212 216 L C 2.105 178.902 176.870 -0.122 0.000 1.103 216 L CA 0.918 55.494 54.840 -0.440 0.000 0.769 216 L CB -0.410 41.176 42.059 -0.788 0.000 0.908 216 L HN 0.249 nan 8.230 nan 0.000 0.438 217 S N -1.815 113.918 115.700 0.055 0.000 2.524 217 S HA 0.079 4.567 4.470 0.030 0.000 0.216 217 S C 0.421 175.116 174.600 0.159 0.000 0.987 217 S CA -0.146 58.189 58.200 0.224 0.000 0.909 217 S CB 0.071 63.547 63.200 0.461 0.000 0.781 217 S HN 0.345 nan 8.310 nan 0.000 0.521 218 C N 2.793 122.190 119.300 0.163 0.000 2.397 218 C HA 0.649 5.127 4.460 0.030 0.000 0.325 218 C C 0.776 175.864 174.990 0.164 0.000 1.201 218 C CA -1.772 57.334 59.018 0.147 0.000 1.377 218 C CB 0.596 28.437 27.740 0.168 0.000 2.038 218 C HN 0.525 nan 8.230 nan 0.000 0.457 219 S N 2.014 117.797 115.700 0.139 0.000 2.587 219 S HA 0.067 4.556 4.470 0.030 0.000 0.260 219 S C 0.830 175.514 174.600 0.139 0.000 1.353 219 S CA 0.177 58.480 58.200 0.172 0.000 0.995 219 S CB 0.633 63.894 63.200 0.102 0.000 0.912 219 S HN 0.776 nan 8.310 nan 0.000 0.568 220 E N 0.586 120.882 120.200 0.160 0.000 2.106 220 E HA -0.093 4.275 4.350 0.030 0.000 0.192 220 E C 2.128 178.768 176.600 0.067 0.000 0.984 220 E CA 1.701 58.152 56.400 0.085 0.000 0.806 220 E CB -0.482 29.308 29.700 0.151 0.000 0.750 220 E HN 0.863 nan 8.360 nan 0.000 0.458 221 T N 1.661 116.259 114.554 0.073 0.000 2.652 221 T HA -0.194 4.174 4.350 0.030 0.000 0.267 221 T C 1.824 176.553 174.700 0.048 0.000 1.039 221 T CA 0.923 63.055 62.100 0.054 0.000 1.153 221 T CB -0.403 68.494 68.868 0.047 0.000 0.863 221 T HN 0.025 nan 8.240 nan 0.000 0.428 222 L N 0.993 122.247 121.223 0.052 0.000 1.971 222 L HA -0.052 4.306 4.340 0.030 0.000 0.215 222 L C 2.494 179.395 176.870 0.052 0.000 1.072 222 L CA 1.793 56.663 54.840 0.050 0.000 0.758 222 L CB -0.892 41.201 42.059 0.057 0.000 0.889 222 L HN 0.264 nan 8.230 nan 0.000 0.433 223 M N -1.132 118.501 119.600 0.055 0.000 2.082 223 M HA -0.202 4.296 4.480 0.030 0.000 0.258 223 M C 2.149 178.474 176.300 0.041 0.000 1.069 223 M CA 2.015 57.347 55.300 0.054 0.000 1.102 223 M CB -1.214 31.398 32.600 0.021 0.000 1.336 223 M HN 0.509 nan 8.290 nan 0.000 0.404 224 G N -0.124 108.696 108.800 0.035 0.000 2.418 224 G HA2 -0.196 3.782 3.960 0.030 0.000 0.217 224 G HA3 -0.196 3.782 3.960 0.030 0.000 0.217 224 G C 1.408 176.325 174.900 0.030 0.000 1.158 224 G CA 0.685 45.804 45.100 0.033 0.000 0.771 224 G HN 0.394 nan 8.290 nan 0.000 0.545 225 E N 0.413 120.633 120.200 0.032 0.000 2.106 225 E HA -0.007 4.362 4.350 0.030 0.000 0.192 225 E C 2.713 179.330 176.600 0.029 0.000 0.984 225 E CA 0.373 56.790 56.400 0.030 0.000 0.806 225 E CB -0.272 29.447 29.700 0.031 0.000 0.750 225 E HN 0.445 nan 8.360 nan 0.000 0.458 226 L N 0.279 121.521 121.223 0.031 0.000 2.056 226 L HA -0.085 4.273 4.340 0.030 0.000 0.207 226 L C 2.552 179.433 176.870 0.018 0.000 1.078 226 L CA 1.254 56.111 54.840 0.027 0.000 0.749 226 L CB -0.799 41.279 42.059 0.031 0.000 0.901 226 L HN 0.177 nan 8.230 nan 0.000 0.433 227 G N -0.014 108.796 108.800 0.017 0.000 2.442 227 G HA2 -0.345 3.633 3.960 0.030 0.000 0.219 227 G HA3 -0.345 3.633 3.960 0.030 0.000 0.219 227 G C 1.396 176.298 174.900 0.004 0.000 1.141 227 G CA 1.124 46.227 45.100 0.005 0.000 0.763 227 G HN 0.353 nan 8.290 nan 0.000 0.554 228 N N 0.603 119.310 118.700 0.013 0.000 2.216 228 N HA 0.001 4.759 4.740 0.030 0.000 0.183 228 N C 2.190 177.709 175.510 0.015 0.000 1.017 228 N CA 0.798 53.855 53.050 0.013 0.000 0.861 228 N CB -0.246 38.251 38.487 0.017 0.000 0.986 228 N HN 0.391 nan 8.380 nan 0.000 0.428 229 I N 0.123 120.706 120.570 0.022 0.000 2.286 229 I HA -0.200 3.988 4.170 0.030 0.000 0.248 229 I C 2.236 178.369 176.117 0.027 0.000 1.115 229 I CA 0.999 62.317 61.300 0.030 0.000 1.392 229 I CB -0.403 37.623 38.000 0.042 0.000 1.065 229 I HN 0.168 nan 8.210 nan 0.000 0.418 230 A N 0.931 123.761 122.820 0.017 0.000 1.902 230 A HA -0.253 4.085 4.320 0.030 0.000 0.217 230 A C 2.378 179.960 177.584 -0.004 0.000 1.181 230 A CA 2.003 54.043 52.037 0.006 0.000 0.623 230 A CB -0.450 18.540 19.000 -0.017 0.000 0.818 230 A HN 0.346 nan 8.150 nan 0.000 0.443 231 K N -0.481 119.915 120.400 -0.007 0.000 2.007 231 K HA -0.126 4.212 4.320 0.030 0.000 0.206 231 K C 2.249 178.848 176.600 -0.001 0.000 1.047 231 K CA 2.011 58.291 56.287 -0.011 0.000 0.937 231 K CB -0.404 32.089 32.500 -0.011 0.000 0.718 231 K HN 0.572 nan 8.250 nan 0.000 0.438 232 T N -0.929 113.629 114.554 0.006 0.000 2.788 232 T HA -0.078 4.291 4.350 0.030 0.000 0.268 232 T C 1.774 176.483 174.700 0.015 0.000 1.044 232 T CA 0.765 62.871 62.100 0.010 0.000 1.139 232 T CB -0.176 68.700 68.868 0.014 0.000 0.867 232 T HN 0.153 nan 8.240 nan 0.000 0.454 233 R N 0.952 121.465 120.500 0.021 0.000 2.317 233 R HA 0.131 4.489 4.340 0.030 0.000 0.208 233 R C 0.381 176.701 176.300 0.032 0.000 0.914 233 R CA 0.638 56.755 56.100 0.029 0.000 1.060 233 R CB -0.484 29.840 30.300 0.041 0.000 1.015 233 R HN 0.493 nan 8.270 nan 0.000 0.498 234 D N 0.912 121.324 120.400 0.019 0.000 2.746 234 D HA -0.163 4.495 4.640 0.030 0.000 0.241 234 D C -1.056 175.266 176.300 0.037 0.000 1.140 234 D CA 0.556 54.564 54.000 0.013 0.000 0.707 234 D CB -1.078 39.732 40.800 0.018 0.000 1.034 234 D HN 0.170 nan 8.370 nan 0.000 0.423 235 L N 0.575 121.820 121.223 0.035 0.000 2.303 235 L HA 0.537 4.895 4.340 0.030 0.000 0.266 235 L C 0.891 177.777 176.870 0.027 0.000 1.011 235 L CA -1.239 53.657 54.840 0.094 0.000 0.818 235 L CB 1.388 43.512 42.059 0.109 0.000 1.326 235 L HN 0.108 nan 8.230 nan 0.000 0.435 236 H N 0.432 119.498 119.070 -0.007 0.000 2.615 236 H HA 0.439 5.007 4.556 0.021 0.000 0.363 236 H C -0.638 174.611 175.328 -0.132 0.000 1.148 236 H CA 0.443 56.417 56.048 -0.125 0.000 1.401 236 H CB 0.812 30.375 29.762 -0.331 0.000 1.461 236 H HN 0.253 nan 8.280 nan 0.000 0.588 237 I N 1.926 122.450 120.570 -0.076 0.000 2.509 237 I HA 0.263 4.451 4.170 0.030 0.000 0.293 237 I C -0.745 175.293 176.117 -0.131 0.000 1.020 237 I CA -0.685 60.552 61.300 -0.105 0.000 1.088 237 I CB 1.691 39.615 38.000 -0.127 0.000 1.267 237 I HN 0.589 nan 8.210 nan 0.000 0.430 238 Q N 4.425 124.144 119.800 -0.135 0.000 2.375 238 Q HA 0.864 5.222 4.340 0.030 0.000 0.271 238 Q C -1.088 174.902 176.000 -0.017 0.000 1.074 238 Q CA -0.748 55.005 55.803 -0.082 0.000 0.808 238 Q CB 2.781 31.507 28.738 -0.021 0.000 1.327 238 Q HN 0.551 nan 8.270 nan 0.000 0.441 239 S N -0.144 115.576 115.700 0.033 0.000 2.757 239 S HA 0.486 4.974 4.470 0.030 0.000 0.285 239 S C -1.804 172.782 174.600 -0.024 0.000 1.196 239 S CA -0.649 57.656 58.200 0.175 0.000 0.856 239 S CB 0.949 64.125 63.200 -0.040 0.000 1.212 239 S HN 0.755 nan 8.310 nan 0.000 0.516 240 H N 0.310 119.525 119.070 0.242 0.000 2.533 240 H HA 0.787 5.362 4.556 0.032 0.000 0.343 240 H C -0.723 174.735 175.328 0.217 0.000 1.160 240 H CA -0.404 55.749 56.048 0.177 0.000 1.218 240 H CB 1.402 31.324 29.762 0.267 0.000 1.566 240 H HN 0.481 nan 8.280 nan 0.000 0.522 241 I N 0.348 121.029 120.570 0.186 0.000 2.644 241 I HA 0.164 4.352 4.170 0.030 0.000 0.291 241 I C -0.530 175.524 176.117 -0.104 0.000 1.180 241 I CA -0.168 61.019 61.300 -0.189 0.000 1.040 241 I CB 1.341 39.300 38.000 -0.067 0.000 1.255 241 I HN 0.757 nan 8.210 nan 0.000 0.422 242 S N 3.715 119.288 115.700 -0.211 0.000 3.631 242 S HA -0.204 4.284 4.470 0.030 0.000 0.366 242 S C 1.065 175.810 174.600 0.241 0.000 0.993 242 S CA 1.379 59.666 58.200 0.145 0.000 1.167 242 S CB -1.046 62.221 63.200 0.111 0.000 0.909 242 S HN 0.909 nan 8.310 nan 0.000 0.478 243 E N 1.059 121.392 120.200 0.222 0.000 2.122 243 E HA -0.032 4.336 4.350 0.030 0.000 0.190 243 E C 0.760 177.466 176.600 0.177 0.000 0.977 243 E CA 0.512 56.965 56.400 0.089 0.000 0.820 243 E CB 0.260 29.868 29.700 -0.154 0.000 0.770 243 E HN 0.636 nan 8.360 nan 0.000 0.462 244 N N -0.874 117.954 118.700 0.214 0.000 2.284 244 N HA 0.142 4.900 4.740 0.030 0.000 0.289 244 N C 0.156 175.629 175.510 -0.062 0.000 1.179 244 N CA -0.411 52.709 53.050 0.116 0.000 0.774 244 N CB 1.383 39.898 38.487 0.047 0.000 1.548 244 N HN -0.068 nan 8.380 nan 0.000 0.473 245 R N 0.516 120.844 120.500 -0.287 0.000 2.090 245 R HA -0.035 4.323 4.340 0.030 0.000 0.228 245 R C 0.578 176.778 176.300 -0.167 0.000 1.110 245 R CA 1.427 57.281 56.100 -0.411 0.000 0.973 245 R CB 0.029 30.073 30.300 -0.427 0.000 0.869 245 R HN 0.585 nan 8.270 nan 0.000 0.440 246 D N 0.468 120.816 120.400 -0.086 0.000 2.144 246 D HA -0.171 4.487 4.640 0.030 0.000 0.200 246 D C 1.656 177.956 176.300 0.000 0.000 0.978 246 D CA 0.894 54.873 54.000 -0.035 0.000 0.833 246 D CB -0.189 40.605 40.800 -0.011 0.000 0.961 246 D HN 0.292 nan 8.370 nan 0.000 0.470 247 E N 0.707 120.937 120.200 0.050 0.000 2.049 247 E HA -0.172 4.196 4.350 0.030 0.000 0.198 247 E C 2.108 178.750 176.600 0.070 0.000 1.007 247 E CA 1.045 57.514 56.400 0.115 0.000 0.809 247 E CB 0.109 29.962 29.700 0.256 0.000 0.749 247 E HN 0.017 nan 8.360 nan 0.000 0.450 248 V N 1.627 121.593 119.914 0.086 0.000 2.343 248 V HA -0.225 3.913 4.120 0.030 0.000 0.247 248 V C 2.321 178.400 176.094 -0.025 0.000 1.051 248 V CA 1.922 64.270 62.300 0.080 0.000 1.036 248 V CB -0.454 31.411 31.823 0.070 0.000 0.654 248 V HN 0.250 nan 8.190 nan 0.000 0.451 249 E N 0.325 120.499 120.200 -0.044 0.000 2.106 249 E HA -0.127 4.241 4.350 0.030 0.000 0.192 249 E C 2.348 178.908 176.600 -0.067 0.000 0.984 249 E CA 1.436 57.804 56.400 -0.053 0.000 0.806 249 E CB -0.580 29.089 29.700 -0.051 0.000 0.750 249 E HN 0.573 nan 8.360 nan 0.000 0.458 250 A N 0.947 123.725 122.820 -0.071 0.000 1.972 250 A HA -0.111 4.227 4.320 0.030 0.000 0.219 250 A C 2.555 180.048 177.584 -0.152 0.000 1.169 250 A CA 1.237 53.218 52.037 -0.093 0.000 0.635 250 A CB -0.476 18.483 19.000 -0.068 0.000 0.810 250 A HN 0.138 nan 8.150 nan 0.000 0.446 251 V N -0.182 119.605 119.914 -0.210 0.000 2.548 251 V HA -0.200 3.938 4.120 0.030 0.000 0.249 251 V C 2.435 178.440 176.094 -0.148 0.000 1.055 251 V CA 2.183 64.313 62.300 -0.283 0.000 1.065 251 V CB -0.580 30.834 31.823 -0.682 0.000 0.681 251 V HN 0.635 nan 8.190 nan 0.000 0.462 252 K N 0.443 120.779 120.400 -0.108 0.000 2.103 252 K HA -0.172 4.166 4.320 0.030 0.000 0.207 252 K C 1.917 178.495 176.600 -0.037 0.000 1.048 252 K CA 1.712 57.974 56.287 -0.041 0.000 0.930 252 K CB -0.073 32.408 32.500 -0.031 0.000 0.716 252 K HN 0.460 nan 8.250 nan 0.000 0.444 253 N N 0.069 118.726 118.700 -0.072 0.000 2.409 253 N HA -0.080 4.678 4.740 0.030 0.000 0.174 253 N C 1.519 176.949 175.510 -0.132 0.000 1.037 253 N CA 0.481 53.483 53.050 -0.080 0.000 0.898 253 N CB 0.076 38.519 38.487 -0.073 0.000 1.010 253 N HN 0.114 nan 8.380 nan 0.000 0.445 254 L N -0.211 120.889 121.223 -0.205 0.000 2.179 254 L HA 0.032 4.390 4.340 0.030 0.000 0.208 254 L C 0.035 176.568 176.870 -0.561 0.000 1.096 254 L CA 1.484 56.082 54.840 -0.404 0.000 0.779 254 L CB -0.163 41.589 42.059 -0.512 0.000 0.922 254 L HN 0.064 nan 8.230 nan 0.000 0.443 255 Y N -0.129 120.134 120.300 -0.062 0.000 2.480 255 Y HA 0.335 4.904 4.550 0.032 0.000 0.356 255 Y C -1.628 174.338 175.900 0.110 0.000 0.922 255 Y CA -1.507 56.618 58.100 0.043 0.000 1.146 255 Y CB 0.303 38.717 38.460 -0.077 0.000 1.185 255 Y HN 0.125 nan 8.280 nan 0.000 0.624 256 P HA -0.107 nan 4.420 nan 0.000 0.233 256 P C 1.204 178.547 177.300 0.071 0.000 1.167 256 P CA 1.068 64.214 63.100 0.077 0.000 0.770 256 P CB 0.324 32.034 31.700 0.017 0.000 0.837 257 S N -2.375 113.365 115.700 0.067 0.000 2.561 257 S HA -0.040 4.448 4.470 0.030 0.000 0.225 257 S C 0.399 174.896 174.600 -0.171 0.000 0.977 257 S CA 0.014 58.163 58.200 -0.085 0.000 0.926 257 S CB -1.042 62.039 63.200 -0.198 0.000 0.769 257 S HN 0.086 nan 8.310 nan 0.000 0.533 258 Y N 1.468 121.784 120.300 0.027 0.000 2.360 258 Y HA 0.480 5.048 4.550 0.030 0.000 0.337 258 Y C 1.263 177.172 175.900 0.015 0.000 1.039 258 Y CA -1.269 56.837 58.100 0.010 0.000 1.109 258 Y CB 1.392 39.840 38.460 -0.020 0.000 1.201 258 Y HN -0.126 nan 8.280 nan 0.000 0.458 259 K N 1.647 122.147 120.400 0.167 0.000 2.152 259 K HA -0.185 4.153 4.320 0.030 0.000 0.206 259 K C -0.435 176.235 176.600 0.116 0.000 1.048 259 K CA 1.718 58.071 56.287 0.110 0.000 0.933 259 K CB 0.072 32.627 32.500 0.091 0.000 0.721 259 K HN 0.960 nan 8.250 nan 0.000 0.447 260 N N -4.174 114.611 118.700 0.141 0.000 3.179 260 N HA -0.059 4.699 4.740 0.030 0.000 0.250 260 N C -0.175 175.422 175.510 0.145 0.000 1.507 260 N CA -0.731 52.401 53.050 0.138 0.000 0.883 260 N CB -0.261 38.313 38.487 0.145 0.000 1.435 260 N HN -0.267 nan 8.380 nan 0.000 0.532 261 Y N 0.510 120.827 120.300 0.029 0.000 2.165 261 Y HA -0.117 4.451 4.550 0.030 0.000 0.286 261 Y C 2.020 177.899 175.900 -0.035 0.000 1.155 261 Y CA 2.368 60.442 58.100 -0.043 0.000 1.164 261 Y CB -0.697 37.791 38.460 0.047 0.000 0.978 261 Y HN 0.707 nan 8.280 nan 0.000 0.513 262 T N -1.381 113.367 114.554 0.324 0.000 2.720 262 T HA -0.231 4.137 4.350 0.030 0.000 0.268 262 T C 2.252 177.063 174.700 0.185 0.000 1.037 262 T CA 1.672 63.959 62.100 0.312 0.000 1.144 262 T CB -0.627 68.447 68.868 0.343 0.000 0.864 262 T HN 0.379 nan 8.240 nan 0.000 0.444 263 S N 0.523 116.310 115.700 0.144 0.000 2.368 263 S HA -0.119 4.370 4.470 0.030 0.000 0.225 263 S C 2.179 176.787 174.600 0.014 0.000 1.030 263 S CA 1.157 59.434 58.200 0.129 0.000 0.999 263 S CB -0.581 62.735 63.200 0.193 0.000 0.844 263 S HN 0.302 nan 8.310 nan 0.000 0.459 264 V N 0.842 120.596 119.914 -0.266 0.000 2.282 264 V HA -0.195 3.943 4.120 0.030 0.000 0.249 264 V C 2.219 178.008 176.094 -0.510 0.000 1.057 264 V CA 2.169 63.940 62.300 -0.883 0.000 1.032 264 V CB -0.999 30.209 31.823 -1.024 0.000 0.645 264 V HN 0.559 nan 8.190 nan 0.000 0.447 265 Y N 0.005 120.218 120.300 -0.144 0.000 2.184 265 Y HA -0.118 4.451 4.550 0.033 0.000 0.290 265 Y C 2.454 178.306 175.900 -0.080 0.000 1.129 265 Y CA 1.194 59.240 58.100 -0.089 0.000 1.144 265 Y CB -0.885 37.559 38.460 -0.028 0.000 0.995 265 Y HN 0.282 nan 8.280 nan 0.000 0.513 266 D N 0.436 120.899 120.400 0.106 0.000 2.106 266 D HA -0.190 4.468 4.640 0.030 0.000 0.191 266 D C 1.666 177.997 176.300 0.052 0.000 0.997 266 D CA 1.631 55.660 54.000 0.048 0.000 0.834 266 D CB -0.051 40.779 40.800 0.050 0.000 0.956 266 D HN 0.227 nan 8.370 nan 0.000 0.448 267 K N -0.445 120.006 120.400 0.085 0.000 2.365 267 K HA 0.020 4.358 4.320 0.030 0.000 0.199 267 K C 0.877 177.532 176.600 0.091 0.000 1.045 267 K CA 0.462 56.820 56.287 0.118 0.000 0.962 267 K CB 0.090 32.738 32.500 0.246 0.000 0.759 267 K HN 0.184 nan 8.250 nan 0.000 0.469 268 N N 1.395 120.125 118.700 0.049 0.000 2.279 268 N HA 0.038 4.796 4.740 0.030 0.000 0.226 268 N C -0.694 174.835 175.510 0.031 0.000 1.126 268 N CA 0.092 53.162 53.050 0.033 0.000 0.846 268 N CB 0.559 39.039 38.487 -0.011 0.000 1.050 268 N HN 0.116 nan 8.380 nan 0.000 0.502 269 N N 0.531 119.246 118.700 0.025 0.000 2.747 269 N HA -0.172 4.586 4.740 0.030 0.000 0.249 269 N C -0.013 175.490 175.510 -0.012 0.000 1.107 269 N CA 0.464 53.516 53.050 0.003 0.000 0.707 269 N CB -1.415 37.074 38.487 0.003 0.000 1.054 269 N HN 0.393 nan 8.380 nan 0.000 0.555 270 L N -0.419 120.804 121.223 -0.000 0.000 3.014 270 L HA 0.303 4.661 4.340 0.030 0.000 0.263 270 L C 0.164 176.959 176.870 -0.125 0.000 1.207 270 L CA -0.111 54.703 54.840 -0.044 0.000 1.017 270 L CB 0.456 42.525 42.059 0.017 0.000 1.360 270 L HN 0.013 nan 8.230 nan 0.000 0.560 271 L N 1.149 122.302 121.223 -0.116 0.000 2.433 271 L HA 0.395 4.753 4.340 0.030 0.000 0.256 271 L C 0.273 177.031 176.870 -0.187 0.000 1.063 271 L CA 0.127 54.839 54.840 -0.214 0.000 0.922 271 L CB 1.041 42.961 42.059 -0.231 0.000 1.238 271 L HN 0.103 nan 8.230 nan 0.000 0.466 272 T N -1.236 113.205 114.554 -0.188 0.000 2.841 272 T HA 0.388 4.756 4.350 0.030 0.000 0.276 272 T C 0.846 175.440 174.700 -0.177 0.000 1.003 272 T CA -0.220 61.785 62.100 -0.159 0.000 0.995 272 T CB 1.024 69.808 68.868 -0.139 0.000 1.260 272 T HN 0.389 nan 8.240 nan 0.000 0.581 273 N N -0.596 118.010 118.700 -0.157 0.000 2.398 273 N HA 0.045 4.803 4.740 0.030 0.000 0.188 273 N C 0.385 175.782 175.510 -0.188 0.000 1.122 273 N CA -0.068 52.893 53.050 -0.149 0.000 0.866 273 N CB -0.226 38.189 38.487 -0.120 0.000 0.970 273 N HN 0.655 nan 8.380 nan 0.000 0.462 274 K N -0.072 120.167 120.400 -0.269 0.000 2.726 274 K HA 0.202 4.540 4.320 0.030 0.000 0.209 274 K C -0.583 175.829 176.600 -0.312 0.000 1.082 274 K CA -0.159 55.845 56.287 -0.471 0.000 1.081 274 K CB 0.690 32.697 32.500 -0.820 0.000 0.830 274 K HN 0.007 nan 8.250 nan 0.000 0.470 275 T N 1.447 115.879 114.554 -0.203 0.000 2.771 275 T HA 0.316 4.684 4.350 0.030 0.000 0.281 275 T C -0.203 174.421 174.700 -0.125 0.000 0.982 275 T CA -0.544 61.449 62.100 -0.178 0.000 0.978 275 T CB 1.741 70.468 68.868 -0.235 0.000 0.930 275 T HN -0.128 nan 8.240 nan 0.000 0.447 276 V N 3.965 123.815 119.914 -0.107 0.000 2.459 276 V HA 0.597 4.735 4.120 0.030 0.000 0.295 276 V C -0.236 175.805 176.094 -0.088 0.000 1.029 276 V CA -0.918 61.340 62.300 -0.071 0.000 0.874 276 V CB 1.599 33.378 31.823 -0.074 0.000 0.985 276 V HN 0.751 nan 8.190 nan 0.000 0.438 277 M N 3.488 123.066 119.600 -0.036 0.000 2.190 277 M HA 0.584 5.082 4.480 0.030 0.000 0.312 277 M C 0.093 176.285 176.300 -0.181 0.000 0.990 277 M CA -0.465 54.797 55.300 -0.064 0.000 0.927 277 M CB 1.678 34.369 32.600 0.151 0.000 1.571 277 M HN 0.862 nan 8.290 nan 0.000 0.427 278 A N 2.972 125.523 122.820 -0.448 0.000 2.462 278 A HA 0.463 4.801 4.320 0.030 0.000 0.243 278 A C 0.665 178.001 177.584 -0.413 0.000 1.076 278 A CA 0.528 52.091 52.037 -0.789 0.000 0.773 278 A CB -0.003 17.938 19.000 -1.765 0.000 1.010 278 A HN 1.035 nan 8.150 nan 0.000 0.493 279 H N 0.862 119.848 119.070 -0.139 0.000 4.733 279 H HA -0.255 4.320 4.556 0.032 0.000 0.059 279 H C 1.562 176.846 175.328 -0.072 0.000 0.616 279 H CA 1.760 57.774 56.048 -0.057 0.000 0.914 279 H CB -1.778 27.974 29.762 -0.016 0.000 0.432 279 H HN 2.330 nan 8.280 nan 0.000 0.812 280 G N 0.156 108.981 108.800 0.042 0.000 2.166 280 G HA2 -0.390 3.588 3.960 0.030 0.000 0.260 280 G HA3 -0.390 3.588 3.960 0.030 0.000 0.260 280 G C 1.304 176.125 174.900 -0.132 0.000 0.986 280 G CA 1.476 46.515 45.100 -0.102 0.000 0.683 280 G HN 0.761 nan 8.290 nan 0.000 0.527 281 C N -1.617 117.611 119.300 -0.120 0.000 2.403 281 C HA -0.063 4.415 4.460 0.030 0.000 0.277 281 C C 1.841 176.489 174.990 -0.570 0.000 1.248 281 C CA 1.489 60.295 59.018 -0.353 0.000 1.762 281 C CB -1.075 26.375 27.740 -0.484 0.000 2.014 281 C HN 0.617 nan 8.230 nan 0.000 0.486 282 Y N 0.052 120.339 120.300 -0.022 0.000 2.681 282 Y HA 0.454 5.022 4.550 0.030 0.000 0.267 282 Y C 0.653 176.543 175.900 -0.016 0.000 1.166 282 Y CA -0.479 57.616 58.100 -0.008 0.000 1.209 282 Y CB -0.309 38.164 38.460 0.022 0.000 1.161 282 Y HN 0.179 nan 8.280 nan 0.000 0.534 283 L N 1.502 122.713 121.223 -0.020 0.000 2.455 283 L HA 0.102 4.460 4.340 0.030 0.000 0.272 283 L C 0.903 177.734 176.870 -0.066 0.000 1.174 283 L CA -0.210 54.590 54.840 -0.066 0.000 0.869 283 L CB 0.489 42.405 42.059 -0.238 0.000 1.130 283 L HN 0.266 nan 8.230 nan 0.000 0.474 284 S N 2.265 117.953 115.700 -0.021 0.000 2.634 284 S HA 0.351 4.839 4.470 0.030 0.000 0.261 284 S C 1.212 175.742 174.600 -0.116 0.000 1.271 284 S CA -0.243 57.938 58.200 -0.031 0.000 0.985 284 S CB 1.422 64.635 63.200 0.022 0.000 0.968 284 S HN 0.676 nan 8.310 nan 0.000 0.568 285 A N 0.328 123.082 122.820 -0.110 0.000 1.917 285 A HA -0.176 4.162 4.320 0.030 0.000 0.219 285 A C 2.159 179.686 177.584 -0.096 0.000 1.182 285 A CA 1.931 53.850 52.037 -0.196 0.000 0.633 285 A CB -1.273 17.753 19.000 0.045 0.000 0.819 285 A HN 1.014 nan 8.150 nan 0.000 0.448 286 E N -0.142 120.066 120.200 0.015 0.000 2.072 286 E HA -0.231 4.137 4.350 0.030 0.000 0.191 286 E C 1.868 178.514 176.600 0.076 0.000 0.985 286 E CA 1.339 57.779 56.400 0.067 0.000 0.801 286 E CB -0.207 29.535 29.700 0.071 0.000 0.750 286 E HN 0.744 nan 8.360 nan 0.000 0.452 287 E N 0.509 120.743 120.200 0.057 0.000 2.085 287 E HA -0.185 4.183 4.350 0.030 0.000 0.194 287 E C 2.297 178.961 176.600 0.106 0.000 0.994 287 E CA 1.180 57.647 56.400 0.112 0.000 0.801 287 E CB -0.084 29.670 29.700 0.090 0.000 0.743 287 E HN 0.354 nan 8.360 nan 0.000 0.453 288 L N 0.837 121.998 121.223 -0.104 0.000 2.131 288 L HA -0.197 4.161 4.340 0.030 0.000 0.210 288 L C 1.965 178.889 176.870 0.089 0.000 1.092 288 L CA 1.094 55.827 54.840 -0.179 0.000 0.759 288 L CB -0.491 41.239 42.059 -0.549 0.000 0.903 288 L HN 0.183 nan 8.230 nan 0.000 0.435 289 N N -0.587 118.206 118.700 0.154 0.000 2.104 289 N HA -0.178 4.580 4.740 0.030 0.000 0.190 289 N C 1.814 177.479 175.510 0.258 0.000 1.024 289 N CA 1.223 54.433 53.050 0.266 0.000 0.853 289 N CB -0.068 38.549 38.487 0.217 0.000 1.008 289 N HN 0.052 nan 8.380 nan 0.000 0.424 290 V N 0.566 120.615 119.914 0.226 0.000 2.358 290 V HA -0.201 3.937 4.120 0.030 0.000 0.246 290 V C 1.696 177.905 176.094 0.191 0.000 1.047 290 V CA 1.464 63.876 62.300 0.186 0.000 1.035 290 V CB -0.723 31.196 31.823 0.161 0.000 0.658 290 V HN 0.199 nan 8.190 nan 0.000 0.452 291 F N 0.539 120.522 119.950 0.055 0.000 2.065 291 F HA -0.243 4.303 4.527 0.032 0.000 0.298 291 F C 2.545 178.370 175.800 0.043 0.000 1.112 291 F CA 2.294 60.315 58.000 0.035 0.000 1.212 291 F CB -0.971 38.044 39.000 0.025 0.000 0.975 291 F HN 0.283 nan 8.300 nan 0.000 0.476 292 H N -0.001 119.197 119.070 0.213 0.000 2.319 292 H HA -0.148 4.428 4.556 0.033 0.000 0.297 292 H C 2.136 177.501 175.328 0.061 0.000 1.097 292 H CA 2.222 58.340 56.048 0.117 0.000 1.285 292 H CB -0.154 29.677 29.762 0.116 0.000 1.368 292 H HN 0.080 nan 8.280 nan 0.000 0.495 293 E N 0.244 120.418 120.200 -0.043 0.000 2.106 293 E HA -0.102 4.266 4.350 0.030 0.000 0.192 293 E C 2.249 178.774 176.600 -0.125 0.000 0.984 293 E CA 0.666 56.999 56.400 -0.113 0.000 0.806 293 E CB -0.001 29.709 29.700 0.017 0.000 0.750 293 E HN 0.456 nan 8.360 nan 0.000 0.458 294 R N -0.458 119.987 120.500 -0.091 0.000 2.236 294 R HA 0.014 4.372 4.340 0.030 0.000 0.208 294 R C 1.327 177.546 176.300 -0.136 0.000 1.036 294 R CA 0.781 56.810 56.100 -0.118 0.000 1.001 294 R CB -0.409 29.800 30.300 -0.151 0.000 0.896 294 R HN 0.308 nan 8.270 nan 0.000 0.464 295 G N 0.367 109.085 108.800 -0.135 0.000 2.147 295 G HA2 -0.288 3.690 3.960 0.030 0.000 0.244 295 G HA3 -0.288 3.690 3.960 0.030 0.000 0.244 295 G C 0.190 175.038 174.900 -0.086 0.000 1.005 295 G CA 0.351 45.383 45.100 -0.113 0.000 0.713 295 G HN 0.611 nan 8.290 nan 0.000 0.515 296 A N -0.369 122.391 122.820 -0.101 0.000 2.316 296 A HA 0.862 5.200 4.320 0.030 0.000 0.284 296 A C 0.629 178.270 177.584 0.096 0.000 1.115 296 A CA 0.655 52.614 52.037 -0.130 0.000 0.812 296 A CB 0.968 19.683 19.000 -0.475 0.000 1.064 296 A HN 0.997 nan 8.150 nan 0.000 0.489 297 S N 0.069 115.828 115.700 0.098 0.000 2.664 297 S HA 0.703 5.191 4.470 0.030 0.000 0.304 297 S C -0.489 174.221 174.600 0.184 0.000 1.099 297 S CA -0.327 57.958 58.200 0.142 0.000 1.003 297 S CB 1.152 64.386 63.200 0.057 0.000 1.092 297 S HN 0.540 nan 8.310 nan 0.000 0.525 298 I N 1.398 122.026 120.570 0.096 0.000 2.433 298 I HA 0.506 4.694 4.170 0.030 0.000 0.292 298 I C -0.132 175.971 176.117 -0.024 0.000 1.001 298 I CA -0.793 60.515 61.300 0.013 0.000 1.119 298 I CB 1.647 39.601 38.000 -0.076 0.000 1.289 298 I HN 0.685 nan 8.210 nan 0.000 0.438 299 A N 4.712 127.480 122.820 -0.087 0.000 2.316 299 A HA 0.307 4.645 4.320 0.030 0.000 0.311 299 A C -0.549 176.986 177.584 -0.082 0.000 1.339 299 A CA -0.208 51.770 52.037 -0.099 0.000 0.960 299 A CB -0.394 18.504 19.000 -0.170 0.000 1.152 299 A HN 0.719 nan 8.150 nan 0.000 0.547 300 H N 1.727 120.730 119.070 -0.112 0.000 2.742 300 H HA 0.365 4.939 4.556 0.029 0.000 0.302 300 H C -0.757 174.528 175.328 -0.071 0.000 1.069 300 H CA -0.897 55.100 56.048 -0.085 0.000 1.446 300 H CB 0.460 30.187 29.762 -0.058 0.000 1.462 300 H HN 0.444 nan 8.280 nan 0.000 0.499 301 C N 10.056 129.246 119.300 -0.185 0.000 2.955 301 C HA 0.208 4.686 4.460 0.030 0.000 0.262 301 C C -1.350 173.525 174.990 -0.191 0.000 1.279 301 C CA -0.949 57.962 59.018 -0.179 0.000 1.615 301 C CB 0.546 28.261 27.740 -0.042 0.000 1.755 301 C HN 0.776 nan 8.230 nan 0.000 0.452 302 P HA -0.108 nan 4.420 nan 0.000 0.220 302 P C 1.540 178.752 177.300 -0.147 0.000 1.152 302 P CA 1.353 64.298 63.100 -0.258 0.000 0.812 302 P CB 0.216 31.711 31.700 -0.341 0.000 0.792 303 N N 0.307 118.885 118.700 -0.204 0.000 2.043 303 N HA -0.148 4.611 4.740 0.030 0.000 0.193 303 N C 1.973 177.364 175.510 -0.198 0.000 1.037 303 N CA 1.679 54.581 53.050 -0.247 0.000 0.851 303 N CB -0.747 37.504 38.487 -0.393 0.000 1.027 303 N HN -0.038 nan 8.380 nan 0.000 0.422 304 S N 0.775 116.378 115.700 -0.162 0.000 2.365 304 S HA -0.123 4.365 4.470 0.030 0.000 0.225 304 S C 1.610 176.115 174.600 -0.159 0.000 1.039 304 S CA 1.407 59.515 58.200 -0.153 0.000 1.033 304 S CB -0.329 62.856 63.200 -0.024 0.000 0.887 304 S HN 0.423 nan 8.310 nan 0.000 0.447 305 N N 1.299 119.940 118.700 -0.097 0.000 2.166 305 N HA -0.002 4.756 4.740 0.030 0.000 0.186 305 N C 1.763 177.210 175.510 -0.105 0.000 1.019 305 N CA 1.169 54.156 53.050 -0.104 0.000 0.856 305 N CB -0.599 37.872 38.487 -0.027 0.000 0.993 305 N HN 0.425 nan 8.380 nan 0.000 0.426 306 L N 0.154 121.348 121.223 -0.048 0.000 2.044 306 L HA -0.018 4.340 4.340 0.030 0.000 0.205 306 L C 2.256 179.105 176.870 -0.035 0.000 1.075 306 L CA 0.768 55.603 54.840 -0.009 0.000 0.747 306 L CB -0.481 41.607 42.059 0.049 0.000 0.903 306 L HN 0.045 nan 8.230 nan 0.000 0.435 307 S N 0.263 115.930 115.700 -0.055 0.000 2.370 307 S HA -0.093 4.395 4.470 0.030 0.000 0.226 307 S C 1.761 176.298 174.600 -0.105 0.000 1.033 307 S CA 1.234 59.413 58.200 -0.035 0.000 1.011 307 S CB -0.207 62.982 63.200 -0.019 0.000 0.852 307 S HN 0.302 nan 8.310 nan 0.000 0.457 308 L N 1.241 122.350 121.223 -0.189 0.000 2.611 308 L HA 0.216 4.574 4.340 0.030 0.000 0.229 308 L C 0.339 177.126 176.870 -0.139 0.000 1.137 308 L CA -0.099 54.608 54.840 -0.223 0.000 0.901 308 L CB -0.313 41.519 42.059 -0.378 0.000 1.098 308 L HN 0.120 nan 8.230 nan 0.000 0.456 309 S N -0.451 115.182 115.700 -0.111 0.000 3.682 309 S HA -0.194 4.294 4.470 0.030 0.000 0.354 309 S C 1.413 175.942 174.600 -0.119 0.000 1.034 309 S CA 0.642 58.783 58.200 -0.098 0.000 1.084 309 S CB -1.179 61.987 63.200 -0.056 0.000 0.903 309 S HN 0.553 nan 8.310 nan 0.000 0.470 310 S N -0.071 115.540 115.700 -0.148 0.000 2.341 310 S HA 0.468 4.956 4.470 0.030 0.000 0.216 310 S C 1.352 175.896 174.600 -0.093 0.000 1.034 310 S CA 0.668 58.804 58.200 -0.105 0.000 0.964 310 S CB 0.210 63.323 63.200 -0.145 0.000 0.882 310 S HN 1.327 nan 8.310 nan 0.000 0.469 311 G N -0.170 108.440 108.800 -0.318 0.000 2.344 311 G HA2 0.410 4.388 3.960 0.030 0.000 0.282 311 G HA3 0.410 4.388 3.960 0.030 0.000 0.282 311 G C -2.053 172.388 174.900 -0.766 0.000 1.281 311 G CA -1.046 43.680 45.100 -0.625 0.000 0.877 311 G HN 0.204 nan 8.290 nan 0.000 0.494 312 F N 0.050 119.907 119.950 -0.155 0.000 2.507 312 F HA 0.590 5.134 4.527 0.029 0.000 0.328 312 F C 0.087 175.785 175.800 -0.170 0.000 1.136 312 F CA -0.869 57.068 58.000 -0.105 0.000 0.930 312 F CB 2.144 41.099 39.000 -0.076 0.000 1.166 312 F HN 0.398 nan 8.300 nan 0.000 0.436 313 L N 4.258 125.507 121.223 0.044 0.000 2.418 313 L HA 0.252 4.610 4.340 0.030 0.000 0.274 313 L C 0.286 177.069 176.870 -0.145 0.000 1.135 313 L CA 0.096 54.868 54.840 -0.114 0.000 0.870 313 L CB 0.189 42.141 42.059 -0.178 0.000 1.154 313 L HN 0.543 nan 8.230 nan 0.000 0.462 314 N N 4.371 122.992 118.700 -0.133 0.000 2.466 314 N HA 0.008 4.767 4.740 0.030 0.000 0.263 314 N C 0.857 176.271 175.510 -0.161 0.000 1.178 314 N CA 0.051 53.030 53.050 -0.118 0.000 0.983 314 N CB 0.697 39.137 38.487 -0.079 0.000 1.331 314 N HN 0.601 nan 8.380 nan 0.000 0.500 315 V N 3.489 123.276 119.914 -0.211 0.000 2.427 315 V HA -0.211 3.927 4.120 0.030 0.000 0.248 315 V C 2.213 178.245 176.094 -0.104 0.000 1.051 315 V CA 0.823 62.998 62.300 -0.208 0.000 1.048 315 V CB -0.366 31.301 31.823 -0.260 0.000 0.666 315 V HN 0.524 nan 8.190 nan 0.000 0.456 316 L N 0.153 121.331 121.223 -0.075 0.000 2.043 316 L HA -0.200 4.158 4.340 0.030 0.000 0.212 316 L C 2.499 179.358 176.870 -0.019 0.000 1.075 316 L CA 2.157 56.974 54.840 -0.039 0.000 0.752 316 L CB -1.184 40.856 42.059 -0.032 0.000 0.891 316 L HN 0.451 nan 8.230 nan 0.000 0.432 317 E N -0.954 119.234 120.200 -0.020 0.000 2.072 317 E HA -0.132 4.236 4.350 0.030 0.000 0.191 317 E C 2.202 178.835 176.600 0.056 0.000 0.985 317 E CA 0.957 57.378 56.400 0.034 0.000 0.801 317 E CB -0.035 29.664 29.700 -0.002 0.000 0.750 317 E HN 0.225 nan 8.360 nan 0.000 0.452 318 V N 0.781 120.670 119.914 -0.042 0.000 2.287 318 V HA -0.273 3.865 4.120 0.030 0.000 0.248 318 V C 2.409 178.511 176.094 0.013 0.000 1.053 318 V CA 1.787 64.055 62.300 -0.052 0.000 1.027 318 V CB -0.525 31.230 31.823 -0.114 0.000 0.646 318 V HN 0.314 nan 8.190 nan 0.000 0.447 319 L N -0.458 120.765 121.223 -0.000 0.000 2.046 319 L HA -0.199 4.159 4.340 0.030 0.000 0.208 319 L C 2.595 179.466 176.870 0.002 0.000 1.077 319 L CA 1.767 56.612 54.840 0.008 0.000 0.747 319 L CB -0.649 41.412 42.059 0.003 0.000 0.896 319 L HN 0.269 nan 8.230 nan 0.000 0.432 320 K N -0.355 120.050 120.400 0.008 0.000 2.074 320 K HA -0.229 4.109 4.320 0.030 0.000 0.209 320 K C 1.883 178.415 176.600 -0.113 0.000 1.048 320 K CA 1.667 57.931 56.287 -0.038 0.000 0.926 320 K CB -0.068 32.422 32.500 -0.016 0.000 0.713 320 K HN 0.354 nan 8.250 nan 0.000 0.444 321 H N 0.393 119.407 119.070 -0.094 0.000 2.556 321 H HA 0.076 4.649 4.556 0.029 0.000 0.268 321 H C -0.378 174.835 175.328 -0.192 0.000 0.996 321 H CA 0.802 56.771 56.048 -0.132 0.000 1.157 321 H CB 0.186 29.900 29.762 -0.080 0.000 1.355 321 H HN 0.247 nan 8.280 nan 0.000 0.597 322 E N -0.666 119.511 120.200 -0.037 0.000 2.320 322 E HA -0.161 4.207 4.350 0.030 0.000 0.234 322 E C -0.915 175.778 176.600 0.155 0.000 1.183 322 E CA 0.120 56.514 56.400 -0.011 0.000 0.713 322 E CB -1.675 27.948 29.700 -0.128 0.000 1.226 322 E HN 0.126 nan 8.360 nan 0.000 0.382 323 V N 0.985 120.979 119.914 0.134 0.000 2.481 323 V HA 0.165 4.303 4.120 0.030 0.000 0.286 323 V C 0.718 176.874 176.094 0.102 0.000 1.042 323 V CA -0.486 61.909 62.300 0.160 0.000 0.928 323 V CB 1.581 33.471 31.823 0.111 0.000 0.986 323 V HN 0.147 nan 8.190 nan 0.000 0.462 324 K N 3.934 124.398 120.400 0.106 0.000 2.414 324 K HA 0.529 4.867 4.320 0.030 0.000 0.272 324 K C -0.474 176.169 176.600 0.072 0.000 0.993 324 K CA 0.298 56.635 56.287 0.083 0.000 0.964 324 K CB 0.669 33.212 32.500 0.073 0.000 0.925 324 K HN 0.641 nan 8.250 nan 0.000 0.487 325 I N 0.632 121.242 120.570 0.067 0.000 2.710 325 I HA 0.436 4.624 4.170 0.030 0.000 0.290 325 I C -0.805 175.338 176.117 0.044 0.000 1.318 325 I CA -0.250 61.074 61.300 0.041 0.000 1.045 325 I CB 1.634 39.641 38.000 0.012 0.000 1.307 325 I HN 0.690 nan 8.210 nan 0.000 0.424 326 G N 6.570 115.387 108.800 0.029 0.000 3.013 326 G HA2 0.730 4.708 3.960 0.030 0.000 0.278 326 G HA3 0.730 4.708 3.960 0.030 0.000 0.278 326 G C -1.498 173.415 174.900 0.022 0.000 1.353 326 G CA -0.880 44.227 45.100 0.012 0.000 1.043 326 G HN 0.557 nan 8.290 nan 0.000 0.523 327 L N -0.216 121.000 121.223 -0.012 0.000 2.334 327 L HA 0.769 5.127 4.340 0.030 0.000 0.273 327 L C 0.562 177.394 176.870 -0.064 0.000 1.013 327 L CA -0.816 54.003 54.840 -0.035 0.000 0.816 327 L CB 2.057 44.080 42.059 -0.060 0.000 1.278 327 L HN 0.717 nan 8.230 nan 0.000 0.431 328 G N -0.469 108.278 108.800 -0.088 0.000 2.605 328 G HA2 0.422 4.400 3.960 0.030 0.000 0.296 328 G HA3 0.422 4.400 3.960 0.030 0.000 0.296 328 G C -0.075 174.773 174.900 -0.087 0.000 1.304 328 G CA -0.112 44.948 45.100 -0.066 0.000 0.941 328 G HN 0.500 nan 8.290 nan 0.000 0.475 329 T N -0.614 113.903 114.554 -0.062 0.000 2.976 329 T HA 0.043 4.411 4.350 0.030 0.000 0.257 329 T C 1.130 175.814 174.700 -0.026 0.000 1.051 329 T CA 1.279 63.341 62.100 -0.063 0.000 1.141 329 T CB -0.385 68.464 68.868 -0.031 0.000 0.881 329 T HN 0.763 nan 8.240 nan 0.000 0.461 330 D N 1.118 121.533 120.400 0.026 0.000 2.701 330 D HA -0.139 4.519 4.640 0.030 0.000 0.235 330 D C -0.374 175.995 176.300 0.115 0.000 1.155 330 D CA 0.059 54.134 54.000 0.125 0.000 0.649 330 D CB -1.750 39.199 40.800 0.249 0.000 1.050 330 D HN 0.204 nan 8.370 nan 0.000 0.425 331 V N 0.180 120.150 119.914 0.093 0.000 2.625 331 V HA 0.173 4.312 4.120 0.030 0.000 0.305 331 V C 1.755 177.936 176.094 0.146 0.000 1.055 331 V CA 1.171 63.535 62.300 0.106 0.000 1.209 331 V CB 0.886 32.817 31.823 0.180 0.000 0.877 331 V HN 0.497 nan 8.190 nan 0.000 0.489 332 A N 4.218 127.080 122.820 0.071 0.000 2.390 332 A HA 0.404 4.742 4.320 0.030 0.000 0.232 332 A C 2.008 179.638 177.584 0.076 0.000 1.233 332 A CA 0.574 52.598 52.037 -0.021 0.000 0.907 332 A CB 0.050 18.757 19.000 -0.489 0.000 0.967 332 A HN 0.936 nan 8.150 nan 0.000 0.512 333 G N 0.640 109.408 108.800 -0.053 0.000 2.422 333 G HA2 0.201 4.179 3.960 0.030 0.000 0.218 333 G HA3 0.201 4.179 3.960 0.030 0.000 0.218 333 G C 0.898 175.617 174.900 -0.301 0.000 1.146 333 G CA 0.871 45.632 45.100 -0.566 0.000 0.769 333 G HN 0.755 nan 8.290 nan 0.000 0.547 334 G N -0.691 108.016 108.800 -0.156 0.000 2.332 334 G HA2 0.437 4.415 3.960 0.030 0.000 0.310 334 G HA3 0.437 4.415 3.960 0.030 0.000 0.310 334 G C 0.418 175.223 174.900 -0.159 0.000 1.123 334 G CA -0.208 44.772 45.100 -0.200 0.000 0.873 334 G HN 0.404 nan 8.290 nan 0.000 0.460 335 Y N 1.297 121.537 120.300 -0.100 0.000 2.475 335 Y HA 0.314 4.882 4.550 0.031 0.000 0.289 335 Y C 1.451 177.279 175.900 -0.120 0.000 1.121 335 Y CA -0.122 57.920 58.100 -0.097 0.000 1.257 335 Y CB 0.079 38.483 38.460 -0.094 0.000 1.026 335 Y HN 0.386 nan 8.280 nan 0.000 0.555 336 S N 0.575 116.124 115.700 -0.251 0.000 2.525 336 S HA 0.164 4.652 4.470 0.030 0.000 0.278 336 S C 0.343 174.829 174.600 -0.191 0.000 1.234 336 S CA -0.811 57.215 58.200 -0.290 0.000 1.058 336 S CB 0.274 63.257 63.200 -0.362 0.000 0.983 336 S HN 0.491 nan 8.310 nan 0.000 0.495 337 Y N 2.300 122.647 120.300 0.079 0.000 2.511 337 Y HA 0.391 4.959 4.550 0.029 0.000 0.279 337 Y C 1.019 176.931 175.900 0.020 0.000 1.157 337 Y CA -0.418 57.733 58.100 0.084 0.000 1.300 337 Y CB -0.214 38.346 38.460 0.166 0.000 1.052 337 Y HN 0.454 nan 8.280 nan 0.000 0.529 338 S N 1.165 116.872 115.700 0.011 0.000 2.457 338 S HA 0.252 4.740 4.470 0.030 0.000 0.289 338 S C 1.024 175.606 174.600 -0.031 0.000 1.163 338 S CA -0.783 57.451 58.200 0.057 0.000 1.078 338 S CB 0.600 63.792 63.200 -0.013 0.000 0.987 338 S HN 0.344 nan 8.310 nan 0.000 0.482 339 M N 4.485 124.077 119.600 -0.013 0.000 2.460 339 M HA -0.027 4.471 4.480 0.030 0.000 0.263 339 M C 1.247 177.505 176.300 -0.069 0.000 1.071 339 M CA 0.765 56.034 55.300 -0.051 0.000 1.096 339 M CB -1.046 31.527 32.600 -0.045 0.000 1.408 339 M HN 0.598 nan 8.290 nan 0.000 0.463 340 L N 0.392 121.574 121.223 -0.069 0.000 2.046 340 L HA -0.195 4.163 4.340 0.030 0.000 0.208 340 L C 2.041 178.841 176.870 -0.117 0.000 1.077 340 L CA 1.943 56.712 54.840 -0.119 0.000 0.747 340 L CB -1.254 40.705 42.059 -0.167 0.000 0.896 340 L HN 0.308 nan 8.230 nan 0.000 0.432 341 D N -1.016 119.315 120.400 -0.115 0.000 2.117 341 D HA -0.169 4.489 4.640 0.030 0.000 0.197 341 D C 2.193 178.412 176.300 -0.134 0.000 0.987 341 D CA 1.196 55.118 54.000 -0.129 0.000 0.829 341 D CB 0.149 40.843 40.800 -0.178 0.000 0.961 341 D HN 0.276 nan 8.370 nan 0.000 0.460 342 A N 0.196 122.934 122.820 -0.137 0.000 1.908 342 A HA -0.159 4.179 4.320 0.030 0.000 0.218 342 A C 2.349 179.863 177.584 -0.117 0.000 1.181 342 A CA 1.279 53.228 52.037 -0.146 0.000 0.627 342 A CB -0.855 18.064 19.000 -0.134 0.000 0.818 342 A HN 0.399 nan 8.150 nan 0.000 0.445 343 I N -1.004 119.511 120.570 -0.092 0.000 2.142 343 I HA -0.299 3.889 4.170 0.030 0.000 0.240 343 I C 2.811 178.898 176.117 -0.049 0.000 1.078 343 I CA 1.721 62.981 61.300 -0.068 0.000 1.343 343 I CB -0.338 37.616 38.000 -0.077 0.000 1.046 343 I HN 0.285 nan 8.210 nan 0.000 0.405 344 R N 0.101 120.571 120.500 -0.050 0.000 2.081 344 R HA -0.159 4.200 4.340 0.030 0.000 0.235 344 R C 2.416 178.730 176.300 0.024 0.000 1.131 344 R CA 1.213 57.327 56.100 0.023 0.000 0.960 344 R CB -0.292 30.036 30.300 0.046 0.000 0.856 344 R HN 0.139 nan 8.270 nan 0.000 0.436 345 R N 0.466 120.947 120.500 -0.032 0.000 2.075 345 R HA 0.006 4.364 4.340 0.030 0.000 0.232 345 R C 2.159 178.452 176.300 -0.011 0.000 1.126 345 R CA 1.585 57.659 56.100 -0.042 0.000 0.963 345 R CB -0.722 29.511 30.300 -0.113 0.000 0.858 345 R HN 0.274 nan 8.270 nan 0.000 0.435 346 A N -0.085 122.724 122.820 -0.019 0.000 1.908 346 A HA -0.144 4.194 4.320 0.030 0.000 0.218 346 A C 2.299 179.942 177.584 0.098 0.000 1.181 346 A CA 1.795 53.887 52.037 0.093 0.000 0.627 346 A CB -0.808 18.252 19.000 0.100 0.000 0.818 346 A HN 0.126 nan 8.150 nan 0.000 0.445 347 V N -0.797 119.155 119.914 0.063 0.000 2.287 347 V HA -0.326 3.812 4.120 0.030 0.000 0.248 347 V C 2.596 178.720 176.094 0.049 0.000 1.053 347 V CA 2.550 64.891 62.300 0.067 0.000 1.027 347 V CB -0.616 31.272 31.823 0.107 0.000 0.646 347 V HN 0.627 nan 8.190 nan 0.000 0.447 348 M N -0.469 119.158 119.600 0.045 0.000 2.117 348 M HA -0.121 4.377 4.480 0.030 0.000 0.262 348 M C 1.946 178.241 176.300 -0.007 0.000 1.065 348 M CA 1.666 56.976 55.300 0.017 0.000 1.114 348 M CB -0.387 32.224 32.600 0.019 0.000 1.361 348 M HN 0.170 nan 8.290 nan 0.000 0.408 349 V N -0.385 119.544 119.914 0.026 0.000 2.490 349 V HA -0.234 3.904 4.120 0.030 0.000 0.250 349 V C 2.405 178.472 176.094 -0.046 0.000 1.061 349 V CA 1.871 64.181 62.300 0.016 0.000 1.064 349 V CB -1.252 30.666 31.823 0.158 0.000 0.670 349 V HN 0.720 nan 8.190 nan 0.000 0.461 350 S N 0.626 116.320 115.700 -0.010 0.000 2.406 350 S HA -0.165 4.323 4.470 0.030 0.000 0.228 350 S C 1.751 176.313 174.600 -0.064 0.000 1.020 350 S CA 1.348 59.525 58.200 -0.038 0.000 0.965 350 S CB -0.531 62.661 63.200 -0.013 0.000 0.798 350 S HN 0.579 nan 8.310 nan 0.000 0.488 351 N N 2.100 120.766 118.700 -0.057 0.000 2.188 351 N HA 0.133 4.891 4.740 0.030 0.000 0.184 351 N C 1.645 177.086 175.510 -0.116 0.000 1.018 351 N CA 1.319 54.328 53.050 -0.068 0.000 0.858 351 N CB -0.602 37.856 38.487 -0.047 0.000 0.989 351 N HN 0.486 nan 8.380 nan 0.000 0.426 352 I N 0.775 121.240 120.570 -0.175 0.000 2.163 352 I HA -0.250 3.938 4.170 0.030 0.000 0.243 352 I C 1.859 177.791 176.117 -0.309 0.000 1.085 352 I CA 1.012 62.136 61.300 -0.294 0.000 1.347 352 I CB -0.243 37.433 38.000 -0.539 0.000 1.044 352 I HN 0.081 nan 8.210 nan 0.000 0.408 353 L N -0.296 120.760 121.223 -0.278 0.000 2.201 353 L HA -0.185 4.173 4.340 0.030 0.000 0.212 353 L C 2.486 179.285 176.870 -0.119 0.000 1.105 353 L CA 0.561 55.282 54.840 -0.198 0.000 0.775 353 L CB -0.452 41.519 42.059 -0.148 0.000 0.913 353 L HN 0.299 nan 8.230 nan 0.000 0.440 354 L N 0.375 121.538 121.223 -0.101 0.000 2.005 354 L HA -0.149 4.209 4.340 0.030 0.000 0.207 354 L C 2.336 179.164 176.870 -0.070 0.000 1.072 354 L CA 1.697 56.495 54.840 -0.071 0.000 0.744 354 L CB -0.357 41.668 42.059 -0.057 0.000 0.895 354 L HN 0.049 nan 8.230 nan 0.000 0.433 355 I N 0.256 120.775 120.570 -0.085 0.000 2.194 355 I HA -0.326 3.862 4.170 0.030 0.000 0.246 355 I C 1.442 177.519 176.117 -0.066 0.000 1.093 355 I CA 1.364 62.620 61.300 -0.073 0.000 1.355 355 I CB -0.464 37.486 38.000 -0.083 0.000 1.046 355 I HN 0.379 nan 8.210 nan 0.000 0.413 356 N N 1.038 119.687 118.700 -0.085 0.000 2.398 356 N HA -0.009 4.749 4.740 0.030 0.000 0.188 356 N C 0.205 175.690 175.510 -0.042 0.000 1.122 356 N CA 0.279 53.291 53.050 -0.063 0.000 0.866 356 N CB 0.172 38.609 38.487 -0.084 0.000 0.970 356 N HN 0.226 nan 8.380 nan 0.000 0.462 357 K N -1.400 118.973 120.400 -0.045 0.000 3.209 357 K HA -0.148 4.190 4.320 0.030 0.000 0.289 357 K C 0.869 177.454 176.600 -0.025 0.000 1.191 357 K CA 0.226 56.495 56.287 -0.031 0.000 0.851 357 K CB -1.786 30.702 32.500 -0.020 0.000 1.242 357 K HN -0.043 nan 8.250 nan 0.000 0.480 358 V N 0.144 120.038 119.914 -0.034 0.000 2.358 358 V HA -0.162 3.976 4.120 0.030 0.000 0.246 358 V C 1.108 177.187 176.094 -0.025 0.000 1.047 358 V CA 1.522 63.808 62.300 -0.024 0.000 1.035 358 V CB -0.187 31.619 31.823 -0.028 0.000 0.658 358 V HN 0.372 nan 8.190 nan 0.000 0.452 359 N N -0.630 118.048 118.700 -0.036 0.000 2.402 359 N HA 0.313 5.071 4.740 0.030 0.000 0.294 359 N C 0.488 175.981 175.510 -0.029 0.000 1.203 359 N CA -0.482 52.550 53.050 -0.031 0.000 0.838 359 N CB 1.638 40.102 38.487 -0.037 0.000 1.306 359 N HN 0.218 nan 8.380 nan 0.000 0.510 360 E N -0.131 120.055 120.200 -0.023 0.000 2.447 360 E HA 0.014 4.382 4.350 0.030 0.000 0.195 360 E C 0.074 176.661 176.600 -0.022 0.000 1.028 360 E CA 0.600 56.988 56.400 -0.021 0.000 0.876 360 E CB 0.475 30.165 29.700 -0.016 0.000 0.885 360 E HN 0.460 nan 8.360 nan 0.000 0.500 361 K N 0.148 120.534 120.400 -0.024 0.000 2.495 361 K HA 0.459 4.797 4.320 0.030 0.000 0.268 361 K C -0.561 176.023 176.600 -0.026 0.000 1.008 361 K CA -0.790 55.484 56.287 -0.022 0.000 0.882 361 K CB 1.945 34.435 32.500 -0.016 0.000 1.443 361 K HN -0.058 nan 8.250 nan 0.000 0.447 362 S N 0.705 116.391 115.700 -0.022 0.000 2.767 362 S HA 0.563 5.051 4.470 0.030 0.000 0.300 362 S C -0.120 174.474 174.600 -0.010 0.000 1.123 362 S CA -0.997 57.190 58.200 -0.021 0.000 0.992 362 S CB 0.653 63.840 63.200 -0.021 0.000 1.138 362 S HN 0.519 nan 8.310 nan 0.000 0.550 363 L N 1.892 123.113 121.223 -0.003 0.000 2.334 363 L HA 0.440 4.798 4.340 0.030 0.000 0.277 363 L C 0.897 177.778 176.870 0.018 0.000 1.075 363 L CA -0.739 54.105 54.840 0.007 0.000 0.804 363 L CB 1.638 43.704 42.059 0.011 0.000 1.174 363 L HN 0.981 nan 8.230 nan 0.000 0.438 364 T N -0.686 113.879 114.554 0.018 0.000 2.868 364 T HA 0.133 4.501 4.350 0.030 0.000 0.292 364 T C 0.973 175.689 174.700 0.026 0.000 1.028 364 T CA -0.707 61.406 62.100 0.023 0.000 1.059 364 T CB 1.155 70.030 68.868 0.011 0.000 0.991 364 T HN 0.497 nan 8.240 nan 0.000 0.531 365 L N 1.424 122.662 121.223 0.024 0.000 2.081 365 L HA -0.041 4.317 4.340 0.030 0.000 0.212 365 L C 2.520 179.384 176.870 -0.010 0.000 1.080 365 L CA 1.846 56.672 54.840 -0.025 0.000 0.754 365 L CB -0.824 41.175 42.059 -0.101 0.000 0.893 365 L HN 0.796 nan 8.230 nan 0.000 0.433 366 K N -0.527 119.866 120.400 -0.012 0.000 2.097 366 K HA -0.155 4.183 4.320 0.030 0.000 0.205 366 K C 1.946 178.606 176.600 0.100 0.000 1.050 366 K CA 1.705 58.003 56.287 0.019 0.000 0.938 366 K CB -0.205 32.273 32.500 -0.037 0.000 0.718 366 K HN 0.498 nan 8.250 nan 0.000 0.442 367 E N 0.494 120.727 120.200 0.055 0.000 2.077 367 E HA -0.157 4.211 4.350 0.030 0.000 0.193 367 E C 2.021 178.651 176.600 0.050 0.000 0.989 367 E CA 1.239 57.668 56.400 0.049 0.000 0.800 367 E CB -0.007 29.711 29.700 0.031 0.000 0.746 367 E HN 0.056 nan 8.360 nan 0.000 0.452 368 V N 1.121 121.066 119.914 0.053 0.000 2.453 368 V HA -0.213 3.925 4.120 0.030 0.000 0.247 368 V C 1.992 178.110 176.094 0.040 0.000 1.048 368 V CA 1.478 63.802 62.300 0.040 0.000 1.049 368 V CB -0.543 31.299 31.823 0.031 0.000 0.672 368 V HN 0.227 nan 8.190 nan 0.000 0.457 369 F N 1.711 121.616 119.950 -0.075 0.000 2.091 369 F HA -0.283 4.263 4.527 0.032 0.000 0.299 369 F C 2.618 178.369 175.800 -0.081 0.000 1.103 369 F CA 2.450 60.405 58.000 -0.076 0.000 1.228 369 F CB -0.270 38.684 39.000 -0.077 0.000 0.984 369 F HN -0.026 nan 8.300 nan 0.000 0.477 370 R N 0.421 120.898 120.500 -0.038 0.000 2.081 370 R HA -0.136 4.222 4.340 0.030 0.000 0.235 370 R C 2.274 178.456 176.300 -0.196 0.000 1.131 370 R CA 1.810 57.802 56.100 -0.179 0.000 0.960 370 R CB -0.458 29.804 30.300 -0.063 0.000 0.856 370 R HN 0.463 nan 8.270 nan 0.000 0.436 371 L N 0.192 121.357 121.223 -0.097 0.000 2.046 371 L HA -0.126 4.232 4.340 0.030 0.000 0.208 371 L C 2.618 179.419 176.870 -0.115 0.000 1.077 371 L CA 1.342 56.143 54.840 -0.065 0.000 0.747 371 L CB -0.554 41.503 42.059 -0.003 0.000 0.896 371 L HN 0.317 nan 8.230 nan 0.000 0.432 372 A N -0.616 122.105 122.820 -0.164 0.000 2.121 372 A HA -0.122 4.216 4.320 0.030 0.000 0.218 372 A C 2.090 179.523 177.584 -0.251 0.000 1.154 372 A CA 2.005 53.931 52.037 -0.185 0.000 0.679 372 A CB -0.553 18.341 19.000 -0.177 0.000 0.795 372 A HN 0.581 nan 8.150 nan 0.000 0.458 373 T N -3.986 110.357 114.554 -0.352 0.000 3.447 373 T HA 0.180 4.548 4.350 0.030 0.000 0.218 373 T C 1.556 176.073 174.700 -0.306 0.000 0.972 373 T CA 0.516 62.387 62.100 -0.382 0.000 1.264 373 T CB -0.748 67.754 68.868 -0.611 0.000 1.284 373 T HN 0.070 nan 8.240 nan 0.000 0.361 374 L N 2.616 123.616 121.223 -0.371 0.000 2.056 374 L HA 0.343 4.702 4.340 0.030 0.000 0.207 374 L C 2.635 179.385 176.870 -0.201 0.000 1.078 374 L CA 2.373 56.985 54.840 -0.380 0.000 0.749 374 L CB -1.331 40.338 42.059 -0.651 0.000 0.901 374 L HN 0.566 nan 8.230 nan 0.000 0.433 375 G N -0.966 107.756 108.800 -0.130 0.000 2.459 375 G HA2 -0.260 3.718 3.960 0.030 0.000 0.217 375 G HA3 -0.260 3.718 3.960 0.030 0.000 0.217 375 G C 1.508 176.435 174.900 0.044 0.000 1.183 375 G CA 0.650 45.775 45.100 0.040 0.000 0.776 375 G HN 0.582 nan 8.290 nan 0.000 0.552 376 G N 0.654 109.441 108.800 -0.022 0.000 2.443 376 G HA2 -0.112 3.866 3.960 0.030 0.000 0.219 376 G HA3 -0.112 3.866 3.960 0.030 0.000 0.219 376 G C 2.202 177.103 174.900 0.002 0.000 1.131 376 G CA 1.802 46.892 45.100 -0.015 0.000 0.775 376 G HN 0.719 nan 8.290 nan 0.000 0.547 377 S N -0.061 115.631 115.700 -0.013 0.000 2.368 377 S HA -0.202 4.286 4.470 0.030 0.000 0.225 377 S C 2.200 176.852 174.600 0.087 0.000 1.030 377 S CA 1.755 59.965 58.200 0.017 0.000 0.999 377 S CB -0.412 62.771 63.200 -0.029 0.000 0.844 377 S HN 0.489 nan 8.310 nan 0.000 0.459 378 Q N 1.077 120.959 119.800 0.138 0.000 2.046 378 Q HA 0.011 4.369 4.340 0.030 0.000 0.200 378 Q C 2.405 178.475 176.000 0.118 0.000 0.975 378 Q CA 1.231 57.144 55.803 0.184 0.000 0.836 378 Q CB -0.620 28.312 28.738 0.324 0.000 0.896 378 Q HN 0.729 nan 8.270 nan 0.000 0.428 379 A N 0.440 123.314 122.820 0.091 0.000 2.042 379 A HA -0.178 4.161 4.320 0.030 0.000 0.222 379 A C 1.642 179.251 177.584 0.041 0.000 1.167 379 A CA 1.190 53.260 52.037 0.055 0.000 0.649 379 A CB -0.281 18.738 19.000 0.033 0.000 0.809 379 A HN 0.399 nan 8.150 nan 0.000 0.457 380 L N -1.371 119.883 121.223 0.052 0.000 2.667 380 L HA 0.297 4.655 4.340 0.030 0.000 0.232 380 L C 1.624 178.591 176.870 0.162 0.000 1.138 380 L CA 0.782 55.639 54.840 0.027 0.000 0.921 380 L CB -0.690 41.395 42.059 0.043 0.000 1.180 380 L HN 0.616 nan 8.230 nan 0.000 0.487 381 G N 0.149 109.059 108.800 0.184 0.000 2.225 381 G HA2 -0.297 3.681 3.960 0.030 0.000 0.267 381 G HA3 -0.297 3.681 3.960 0.030 0.000 0.267 381 G C 0.779 175.797 174.900 0.196 0.000 1.024 381 G CA 0.681 45.911 45.100 0.216 0.000 0.784 381 G HN 0.395 nan 8.290 nan 0.000 0.507 382 L N 0.508 121.824 121.223 0.155 0.000 2.959 382 L HA 0.207 4.565 4.340 0.030 0.000 0.259 382 L C 1.823 178.750 176.870 0.094 0.000 1.185 382 L CA 0.425 55.337 54.840 0.120 0.000 0.998 382 L CB 0.185 42.304 42.059 0.099 0.000 1.337 382 L HN 0.354 nan 8.230 nan 0.000 0.555 383 D N -0.067 120.408 120.400 0.124 0.000 2.350 383 D HA -0.114 4.544 4.640 0.030 0.000 0.216 383 D C 1.717 178.098 176.300 0.135 0.000 0.968 383 D CA 1.018 55.103 54.000 0.142 0.000 0.894 383 D CB 0.125 41.095 40.800 0.283 0.000 0.909 383 D HN 0.272 nan 8.370 nan 0.000 0.520 384 G N 0.455 109.326 108.800 0.118 0.000 2.551 384 G HA2 -0.130 3.848 3.960 0.030 0.000 0.216 384 G HA3 -0.130 3.848 3.960 0.030 0.000 0.216 384 G C 1.363 176.308 174.900 0.074 0.000 1.137 384 G CA 0.117 45.277 45.100 0.101 0.000 0.798 384 G HN 0.243 nan 8.290 nan 0.000 0.536 385 E N -0.707 119.529 120.200 0.060 0.000 2.372 385 E HA 0.274 4.642 4.350 0.030 0.000 0.201 385 E C 0.966 177.580 176.600 0.023 0.000 0.938 385 E CA 0.056 56.481 56.400 0.042 0.000 0.944 385 E CB 0.556 30.277 29.700 0.035 0.000 0.937 385 E HN 0.644 nan 8.360 nan 0.000 0.495 386 I N -5.785 114.788 120.570 0.006 0.000 3.354 386 I HA 0.785 4.973 4.170 0.030 0.000 0.316 386 I C 0.745 176.813 176.117 -0.081 0.000 1.182 386 I CA -0.585 60.693 61.300 -0.038 0.000 0.942 386 I CB 1.930 39.901 38.000 -0.048 0.000 1.299 386 I HN 0.085 nan 8.210 nan 0.000 0.473 387 G N 1.567 110.276 108.800 -0.152 0.000 2.284 387 G HA2 -0.204 3.774 3.960 0.030 0.000 0.216 387 G HA3 -0.204 3.774 3.960 0.030 0.000 0.216 387 G C -0.224 174.483 174.900 -0.322 0.000 1.009 387 G CA 0.336 45.298 45.100 -0.229 0.000 0.625 387 G HN 1.385 nan 8.290 nan 0.000 0.501 388 N N -0.839 117.694 118.700 -0.279 0.000 3.277 388 N HA 0.607 5.365 4.740 0.030 0.000 0.278 388 N C -1.259 174.146 175.510 -0.174 0.000 1.544 388 N CA -1.331 51.546 53.050 -0.289 0.000 0.869 388 N CB -0.117 38.251 38.487 -0.198 0.000 1.584 388 N HN 0.029 nan 8.380 nan 0.000 0.564 389 F N 0.587 120.676 119.950 0.232 0.000 2.467 389 F HA 0.439 4.984 4.527 0.030 0.000 0.349 389 F C 0.135 175.932 175.800 -0.004 0.000 1.182 389 F CA -0.486 57.504 58.000 -0.017 0.000 1.279 389 F CB -0.232 38.596 39.000 -0.288 0.000 1.626 389 F HN 0.249 nan 8.300 nan 0.000 0.596 390 E N 0.803 121.104 120.200 0.168 0.000 2.187 390 E HA 0.406 4.774 4.350 0.030 0.000 0.268 390 E C -0.615 176.028 176.600 0.073 0.000 0.896 390 E CA -0.996 55.473 56.400 0.115 0.000 0.766 390 E CB 2.767 32.527 29.700 0.100 0.000 1.142 390 E HN 0.032 nan 8.360 nan 0.000 0.408 391 V N 2.573 122.517 119.914 0.050 0.000 2.644 391 V HA 0.055 4.193 4.120 0.030 0.000 0.305 391 V C 1.419 177.541 176.094 0.047 0.000 1.053 391 V CA 2.002 64.318 62.300 0.027 0.000 1.186 391 V CB 0.327 32.182 31.823 0.055 0.000 0.895 391 V HN 1.140 nan 8.190 nan 0.000 0.490 392 G N 3.808 112.626 108.800 0.031 0.000 2.254 392 G HA2 -0.187 3.791 3.960 0.030 0.000 0.225 392 G HA3 -0.187 3.791 3.960 0.030 0.000 0.225 392 G C 0.286 175.213 174.900 0.045 0.000 1.003 392 G CA 0.041 45.168 45.100 0.046 0.000 0.622 392 G HN 0.590 nan 8.290 nan 0.000 0.507 393 K N 1.005 121.434 120.400 0.050 0.000 2.098 393 K HA 0.435 4.773 4.320 0.030 0.000 0.257 393 K C 0.249 176.890 176.600 0.069 0.000 0.999 393 K CA -0.623 55.699 56.287 0.058 0.000 0.924 393 K CB 0.702 33.240 32.500 0.063 0.000 1.028 393 K HN 0.205 nan 8.250 nan 0.000 0.466 394 E N 1.086 121.325 120.200 0.065 0.000 2.398 394 E HA -0.047 4.321 4.350 0.030 0.000 0.263 394 E C -0.526 176.160 176.600 0.142 0.000 1.046 394 E CA 0.192 56.643 56.400 0.085 0.000 0.908 394 E CB 0.313 30.043 29.700 0.050 0.000 0.963 394 E HN 0.314 nan 8.360 nan 0.000 0.431 395 F N 3.061 123.011 119.950 0.001 0.000 2.567 395 F HA 0.099 4.642 4.527 0.028 0.000 0.352 395 F C -0.513 175.311 175.800 0.041 0.000 1.229 395 F CA -0.748 57.248 58.000 -0.007 0.000 1.228 395 F CB -0.063 38.886 39.000 -0.084 0.000 1.568 395 F HN 0.088 nan 8.300 nan 0.000 0.634 396 D N 4.415 124.678 120.400 -0.228 0.000 2.412 396 D HA 0.620 5.278 4.640 0.030 0.000 0.224 396 D C -0.625 175.467 176.300 -0.346 0.000 1.093 396 D CA 0.129 53.993 54.000 -0.226 0.000 0.850 396 D CB 1.243 41.967 40.800 -0.127 0.000 1.046 396 D HN 0.512 nan 8.370 nan 0.000 0.507 397 A N 2.235 124.837 122.820 -0.364 0.000 2.589 397 A HA 0.719 5.057 4.320 0.030 0.000 0.296 397 A C -1.060 176.557 177.584 0.054 0.000 1.062 397 A CA -0.867 50.995 52.037 -0.292 0.000 0.686 397 A CB 1.034 19.368 19.000 -1.109 0.000 1.282 397 A HN 0.515 nan 8.150 nan 0.000 0.404 398 I N -0.394 120.283 120.570 0.179 0.000 2.545 398 I HA 0.777 4.965 4.170 0.030 0.000 0.292 398 I C -1.323 174.794 176.117 -0.001 0.000 1.040 398 I CA -1.054 60.309 61.300 0.105 0.000 1.068 398 I CB 1.799 39.808 38.000 0.014 0.000 1.251 398 I HN 0.514 nan 8.210 nan 0.000 0.424 399 L N 7.499 128.552 121.223 -0.285 0.000 2.261 399 L HA 0.497 4.855 4.340 0.030 0.000 0.289 399 L C -0.616 175.859 176.870 -0.659 0.000 1.059 399 L CA -0.302 54.072 54.840 -0.777 0.000 0.816 399 L CB 0.749 42.290 42.059 -0.863 0.000 1.191 399 L HN 0.448 nan 8.230 nan 0.000 0.431 400 I N 4.931 124.944 120.570 -0.928 0.000 2.315 400 I HA 0.311 4.499 4.170 0.030 0.000 0.291 400 I C 0.025 175.642 176.117 -0.834 0.000 1.006 400 I CA -0.349 60.284 61.300 -1.111 0.000 1.265 400 I CB 0.732 37.533 38.000 -1.998 0.000 1.387 400 I HN 0.593 nan 8.210 nan 0.000 0.475 401 N N 9.412 127.819 118.700 -0.488 0.000 2.569 401 N HA 0.392 5.150 4.740 0.030 0.000 0.254 401 N C -2.081 173.344 175.510 -0.141 0.000 1.004 401 N CA -2.105 50.808 53.050 -0.228 0.000 0.904 401 N CB 2.117 40.526 38.487 -0.130 0.000 1.165 401 N HN 0.183 nan 8.380 nan 0.000 0.513 402 P HA -0.007 nan 4.420 nan 0.000 0.237 402 P C 0.214 177.494 177.300 -0.034 0.000 1.178 402 P CA 0.861 63.965 63.100 0.006 0.000 0.766 402 P CB 0.433 32.188 31.700 0.092 0.000 0.876 403 K N -0.478 119.854 120.400 -0.113 0.000 2.514 403 K HA 0.342 4.680 4.320 0.030 0.000 0.207 403 K C 0.594 177.151 176.600 -0.072 0.000 1.035 403 K CA -0.429 55.756 56.287 -0.170 0.000 1.113 403 K CB 0.480 32.693 32.500 -0.479 0.000 0.846 403 K HN 0.016 nan 8.250 nan 0.000 0.491 404 A N 0.841 123.639 122.820 -0.037 0.000 2.475 404 A HA 0.083 4.421 4.320 0.030 0.000 0.239 404 A C 0.227 177.802 177.584 -0.014 0.000 1.087 404 A CA 0.093 52.117 52.037 -0.022 0.000 0.779 404 A CB 0.245 19.228 19.000 -0.029 0.000 1.036 404 A HN 0.238 nan 8.150 nan 0.000 0.506 405 S N 0.473 116.167 115.700 -0.009 0.000 2.544 405 S HA 0.264 4.752 4.470 0.030 0.000 0.290 405 S C 0.608 175.209 174.600 0.001 0.000 1.276 405 S CA 1.153 59.351 58.200 -0.004 0.000 1.075 405 S CB 0.152 63.351 63.200 -0.001 0.000 0.849 405 S HN 0.905 nan 8.310 nan 0.000 0.494 406 D N 1.351 121.752 120.400 0.001 0.000 3.076 406 D HA -0.180 4.478 4.640 0.030 0.000 0.218 406 D C 0.150 176.459 176.300 0.014 0.000 1.156 406 D CA 1.039 55.044 54.000 0.008 0.000 0.921 406 D CB -1.284 39.524 40.800 0.013 0.000 1.113 406 D HN 0.501 nan 8.370 nan 0.000 0.418 407 S N -0.008 115.698 115.700 0.009 0.000 2.599 407 S HA 0.048 4.536 4.470 0.030 0.000 0.303 407 S C -0.931 173.687 174.600 0.031 0.000 1.267 407 S CA -0.138 58.075 58.200 0.021 0.000 1.055 407 S CB 0.980 64.185 63.200 0.008 0.000 0.790 407 S HN 0.188 nan 8.310 nan 0.000 0.500 408 P HA 0.103 nan 4.420 nan 0.000 0.237 408 P C -0.155 177.178 177.300 0.056 0.000 1.178 408 P CA 0.639 63.768 63.100 0.049 0.000 0.766 408 P CB -0.078 31.655 31.700 0.055 0.000 0.876 409 I N 0.457 121.063 120.570 0.060 0.000 2.412 409 I HA 0.285 4.473 4.170 0.030 0.000 0.296 409 I C 0.137 176.276 176.117 0.036 0.000 0.987 409 I CA -0.695 60.647 61.300 0.070 0.000 1.180 409 I CB 1.467 39.526 38.000 0.098 0.000 1.340 409 I HN -0.340 nan 8.210 nan 0.000 0.455 410 D N 7.290 127.721 120.400 0.052 0.000 2.329 410 D HA 0.433 5.091 4.640 0.030 0.000 0.232 410 D C -0.441 175.844 176.300 -0.025 0.000 1.088 410 D CA -0.196 53.783 54.000 -0.035 0.000 0.835 410 D CB 1.864 42.665 40.800 0.001 0.000 1.078 410 D HN 0.263 nan 8.370 nan 0.000 0.495 411 L N 2.486 123.633 121.223 -0.127 0.000 2.343 411 L HA 0.489 4.847 4.340 0.030 0.000 0.275 411 L C -0.372 176.396 176.870 -0.170 0.000 1.056 411 L CA -0.635 54.209 54.840 0.007 0.000 0.804 411 L CB 0.754 42.880 42.059 0.111 0.000 1.203 411 L HN 0.197 nan 8.230 nan 0.000 0.440 412 F N -0.431 119.621 119.950 0.171 0.000 2.593 412 F HA 0.220 4.765 4.527 0.030 0.000 0.320 412 F C 0.612 176.617 175.800 0.342 0.000 1.060 412 F CA -0.602 57.527 58.000 0.214 0.000 0.940 412 F CB 1.022 40.112 39.000 0.150 0.000 1.268 412 F HN 0.293 nan 8.300 nan 0.000 0.475 413 Y N 1.485 122.043 120.300 0.430 0.000 2.151 413 Y HA -0.161 4.407 4.550 0.030 0.000 0.284 413 Y C 2.128 178.298 175.900 0.450 0.000 1.166 413 Y CA 2.213 60.575 58.100 0.437 0.000 1.163 413 Y CB -0.560 38.085 38.460 0.308 0.000 0.974 413 Y HN 0.696 nan 8.280 nan 0.000 0.511 414 G N -0.564 108.471 108.800 0.392 0.000 2.470 414 G HA2 -0.242 3.736 3.960 0.030 0.000 0.220 414 G HA3 -0.242 3.736 3.960 0.030 0.000 0.220 414 G C 1.229 176.169 174.900 0.067 0.000 1.121 414 G CA 1.058 46.278 45.100 0.200 0.000 0.766 414 G HN 0.417 nan 8.290 nan 0.000 0.553 415 D N -0.111 120.321 120.400 0.054 0.000 2.269 415 D HA -0.003 4.655 4.640 0.030 0.000 0.208 415 D C 1.547 177.562 176.300 -0.475 0.000 0.963 415 D CA 0.603 54.481 54.000 -0.204 0.000 0.864 415 D CB -0.075 40.557 40.800 -0.279 0.000 0.936 415 D HN 0.461 nan 8.370 nan 0.000 0.505 416 F N -1.800 118.007 119.950 -0.239 0.000 2.680 416 F HA 0.232 4.777 4.527 0.030 0.000 0.290 416 F C 1.402 176.681 175.800 -0.867 0.000 1.114 416 F CA 0.028 57.691 58.000 -0.563 0.000 1.333 416 F CB 0.279 38.874 39.000 -0.675 0.000 1.091 416 F HN -0.178 nan 8.300 nan 0.000 0.606 417 F N -0.629 119.257 119.950 -0.106 0.000 2.746 417 F HA 0.400 4.946 4.527 0.031 0.000 0.320 417 F C 1.526 177.287 175.800 -0.065 0.000 1.097 417 F CA -0.341 57.562 58.000 -0.161 0.000 1.195 417 F CB -0.141 38.591 39.000 -0.446 0.000 1.056 417 F HN -0.124 nan 8.300 nan 0.000 0.562 418 G N -0.197 108.638 108.800 0.058 0.000 2.582 418 G HA2 0.099 4.077 3.960 0.030 0.000 0.232 418 G HA3 0.099 4.077 3.960 0.030 0.000 0.232 418 G C 0.270 175.179 174.900 0.016 0.000 1.458 418 G CA -0.139 44.995 45.100 0.056 0.000 1.062 418 G HN 0.048 nan 8.290 nan 0.000 0.566 419 D N -0.495 119.908 120.400 0.005 0.000 2.398 419 D HA 0.121 4.779 4.640 0.030 0.000 0.210 419 D C 0.476 176.760 176.300 -0.027 0.000 1.094 419 D CA 0.137 54.133 54.000 -0.007 0.000 0.839 419 D CB 0.887 41.688 40.800 0.002 0.000 0.963 419 D HN 0.144 nan 8.370 nan 0.000 0.506 420 I N 1.354 121.899 120.570 -0.042 0.000 2.291 420 I HA 0.025 4.213 4.170 0.030 0.000 0.292 420 I C 0.691 176.759 176.117 -0.081 0.000 1.064 420 I CA -0.207 61.061 61.300 -0.054 0.000 1.269 420 I CB 1.112 39.081 38.000 -0.053 0.000 1.418 420 I HN -0.250 nan 8.210 nan 0.000 0.485 421 S N 6.384 122.040 115.700 -0.074 0.000 2.549 421 S HA 0.001 4.489 4.470 0.030 0.000 0.283 421 S C 0.777 175.303 174.600 -0.123 0.000 1.320 421 S CA -0.444 57.700 58.200 -0.092 0.000 1.058 421 S CB 0.169 63.327 63.200 -0.070 0.000 0.882 421 S HN 0.764 nan 8.310 nan 0.000 0.498 422 E N 1.866 121.967 120.200 -0.165 0.000 2.122 422 E HA -0.305 4.064 4.350 0.030 0.000 0.198 422 E C 0.743 177.216 176.600 -0.211 0.000 1.352 422 E CA 0.899 57.166 56.400 -0.221 0.000 0.705 422 E CB -2.388 27.165 29.700 -0.246 0.000 1.084 422 E HN 0.660 nan 8.360 nan 0.000 0.337 423 A N 0.494 123.191 122.820 -0.205 0.000 1.940 423 A HA -0.117 4.221 4.320 0.030 0.000 0.219 423 A C 2.352 179.831 177.584 -0.174 0.000 1.176 423 A CA 1.660 53.598 52.037 -0.164 0.000 0.631 423 A CB -0.243 18.654 19.000 -0.172 0.000 0.814 423 A HN 0.299 nan 8.150 nan 0.000 0.446 424 V N -0.096 119.642 119.914 -0.294 0.000 2.453 424 V HA -0.208 3.930 4.120 0.030 0.000 0.247 424 V C 2.365 178.404 176.094 -0.092 0.000 1.048 424 V CA 1.781 63.939 62.300 -0.236 0.000 1.049 424 V CB -0.646 30.925 31.823 -0.421 0.000 0.672 424 V HN 0.567 nan 8.190 nan 0.000 0.457 425 I N -0.279 120.147 120.570 -0.240 0.000 2.226 425 I HA -0.282 3.906 4.170 0.030 0.000 0.245 425 I C 2.688 178.776 176.117 -0.049 0.000 1.100 425 I CA 1.543 62.695 61.300 -0.247 0.000 1.374 425 I CB -0.436 37.254 38.000 -0.517 0.000 1.057 425 I HN 0.335 nan 8.210 nan 0.000 0.413 426 Q N 0.837 120.585 119.800 -0.086 0.000 2.030 426 Q HA -0.245 4.113 4.340 0.030 0.000 0.204 426 Q C 2.274 178.326 176.000 0.087 0.000 0.986 426 Q CA 1.558 57.343 55.803 -0.029 0.000 0.843 426 Q CB -0.198 28.574 28.738 0.056 0.000 0.904 426 Q HN 0.454 nan 8.270 nan 0.000 0.420 427 K N 0.029 120.495 120.400 0.111 0.000 2.113 427 K HA -0.196 4.142 4.320 0.030 0.000 0.208 427 K C 1.932 178.630 176.600 0.165 0.000 1.047 427 K CA 1.388 57.762 56.287 0.145 0.000 0.928 427 K CB -0.294 32.273 32.500 0.110 0.000 0.716 427 K HN 0.154 nan 8.250 nan 0.000 0.446 428 F N 1.573 121.564 119.950 0.068 0.000 2.146 428 F HA -0.094 4.450 4.527 0.029 0.000 0.298 428 F C 1.727 177.557 175.800 0.049 0.000 1.096 428 F CA 1.118 59.171 58.000 0.088 0.000 1.275 428 F CB -0.164 38.951 39.000 0.191 0.000 1.008 428 F HN -0.121 nan 8.300 nan 0.000 0.480 429 L N -1.214 119.858 121.223 -0.252 0.000 2.217 429 L HA -0.187 4.171 4.340 0.030 0.000 0.211 429 L C 1.838 178.464 176.870 -0.406 0.000 1.107 429 L CA 0.861 55.437 54.840 -0.439 0.000 0.783 429 L CB -0.588 41.266 42.059 -0.341 0.000 0.919 429 L HN 0.167 nan 8.230 nan 0.000 0.442 430 Y N -1.275 118.943 120.300 -0.138 0.000 2.479 430 Y HA 0.095 4.664 4.550 0.031 0.000 0.283 430 Y C 1.914 177.755 175.900 -0.098 0.000 1.109 430 Y CA 0.585 58.627 58.100 -0.098 0.000 1.239 430 Y CB 0.272 38.699 38.460 -0.055 0.000 1.108 430 Y HN -0.024 nan 8.280 nan 0.000 0.548 431 L N -1.773 119.482 121.223 0.055 0.000 2.920 431 L HA 0.373 4.731 4.340 0.030 0.000 0.257 431 L C 1.211 178.079 176.870 -0.003 0.000 1.150 431 L CA -0.153 54.709 54.840 0.036 0.000 0.959 431 L CB 0.271 42.374 42.059 0.073 0.000 1.321 431 L HN 0.021 nan 8.230 nan 0.000 0.555 432 G N 0.375 109.116 108.800 -0.098 0.000 2.569 432 G HA2 0.372 4.351 3.960 0.030 0.000 0.249 432 G HA3 0.372 4.351 3.960 0.030 0.000 0.249 432 G C -0.954 173.910 174.900 -0.060 0.000 1.216 432 G CA 0.055 45.127 45.100 -0.046 0.000 0.845 432 G HN 0.285 nan 8.290 nan 0.000 0.568 433 D N -2.346 118.098 120.400 0.074 0.000 2.867 433 D HA 0.239 4.897 4.640 0.030 0.000 0.308 433 D C 0.718 177.103 176.300 0.141 0.000 1.202 433 D CA -0.049 54.001 54.000 0.082 0.000 1.035 433 D CB 0.119 40.964 40.800 0.076 0.000 1.427 433 D HN 0.385 nan 8.370 nan 0.000 0.570 434 D N -0.949 119.524 120.400 0.121 0.000 2.309 434 D HA -0.145 4.513 4.640 0.030 0.000 0.212 434 D C 1.457 177.794 176.300 0.062 0.000 0.968 434 D CA 0.734 54.792 54.000 0.097 0.000 0.882 434 D CB -0.084 40.766 40.800 0.084 0.000 0.918 434 D HN 0.248 nan 8.370 nan 0.000 0.503 435 R N -0.171 120.368 120.500 0.065 0.000 2.193 435 R HA -0.014 4.344 4.340 0.030 0.000 0.229 435 R C 0.982 177.294 176.300 0.020 0.000 1.110 435 R CA 1.317 57.439 56.100 0.037 0.000 0.988 435 R CB -0.382 29.942 30.300 0.040 0.000 0.871 435 R HN 0.371 nan 8.270 nan 0.000 0.458 436 N N -0.060 118.675 118.700 0.059 0.000 2.336 436 N HA 0.108 4.866 4.740 0.030 0.000 0.189 436 N C -0.158 175.277 175.510 -0.125 0.000 1.113 436 N CA 0.246 53.294 53.050 -0.003 0.000 0.858 436 N CB 0.574 39.138 38.487 0.129 0.000 0.970 436 N HN 0.065 nan 8.380 nan 0.000 0.471 437 I N 1.416 121.951 120.570 -0.059 0.000 2.316 437 I HA 0.110 4.298 4.170 0.030 0.000 0.286 437 I C 0.654 176.686 176.117 -0.141 0.000 1.107 437 I CA -0.176 61.054 61.300 -0.117 0.000 1.219 437 I CB 0.780 38.767 38.000 -0.021 0.000 1.455 437 I HN 0.095 nan 8.210 nan 0.000 0.498 438 E N 4.067 124.150 120.200 -0.194 0.000 2.072 438 E HA -0.021 4.347 4.350 0.030 0.000 0.190 438 E C 0.066 176.562 176.600 -0.174 0.000 0.982 438 E CA 1.080 57.379 56.400 -0.168 0.000 0.803 438 E CB 0.307 29.896 29.700 -0.185 0.000 0.755 438 E HN 0.657 nan 8.360 nan 0.000 0.453 439 E N -0.018 120.068 120.200 -0.190 0.000 2.308 439 E HA 0.426 4.794 4.350 0.030 0.000 0.275 439 E C -1.291 175.211 176.600 -0.164 0.000 0.890 439 E CA -0.420 55.862 56.400 -0.195 0.000 0.754 439 E CB 3.009 32.655 29.700 -0.091 0.000 1.207 439 E HN -0.215 nan 8.360 nan 0.000 0.426 440 V N 2.784 122.529 119.914 -0.282 0.000 2.540 440 V HA 0.403 4.541 4.120 0.030 0.000 0.302 440 V C -1.278 174.617 176.094 -0.332 0.000 1.035 440 V CA -0.767 61.420 62.300 -0.189 0.000 0.873 440 V CB 0.807 32.523 31.823 -0.178 0.000 0.992 440 V HN 0.591 nan 8.190 nan 0.000 0.428 441 Y N 2.753 123.006 120.300 -0.079 0.000 2.364 441 Y HA 0.696 5.264 4.550 0.029 0.000 0.340 441 Y C -0.122 175.716 175.900 -0.102 0.000 0.975 441 Y CA -0.931 57.128 58.100 -0.069 0.000 1.089 441 Y CB 2.241 40.643 38.460 -0.097 0.000 1.192 441 Y HN 0.359 nan 8.280 nan 0.000 0.454 442 V N 2.193 122.160 119.914 0.088 0.000 2.487 442 V HA 0.525 4.663 4.120 0.030 0.000 0.298 442 V C 0.578 176.731 176.094 0.099 0.000 1.028 442 V CA -0.506 61.825 62.300 0.052 0.000 0.860 442 V CB 1.191 33.028 31.823 0.024 0.000 0.991 442 V HN 1.037 nan 8.190 nan 0.000 0.427 443 G N 3.481 112.334 108.800 0.088 0.000 2.233 443 G HA2 0.007 3.985 3.960 0.030 0.000 0.270 443 G HA3 0.007 3.985 3.960 0.030 0.000 0.270 443 G C 1.189 176.196 174.900 0.179 0.000 1.011 443 G CA 1.021 46.186 45.100 0.109 0.000 0.762 443 G HN 2.293 nan 8.290 nan 0.000 0.511 444 G N -1.246 107.726 108.800 0.288 0.000 2.232 444 G HA2 -0.062 3.916 3.960 0.030 0.000 0.226 444 G HA3 -0.062 3.916 3.960 0.030 0.000 0.226 444 G C 0.367 175.572 174.900 0.508 0.000 0.996 444 G CA 1.022 46.367 45.100 0.408 0.000 0.626 444 G HN 1.966 nan 8.290 nan 0.000 0.509 445 K N 0.735 121.353 120.400 0.363 0.000 2.138 445 K HA 0.697 5.035 4.320 0.030 0.000 0.263 445 K C 0.005 176.721 176.600 0.194 0.000 0.965 445 K CA -0.769 55.706 56.287 0.313 0.000 0.868 445 K CB 1.536 34.141 32.500 0.175 0.000 1.083 445 K HN 0.148 nan 8.250 nan 0.000 0.443 446 Q N 2.685 122.521 119.800 0.060 0.000 2.296 446 Q HA 0.087 4.445 4.340 0.030 0.000 0.263 446 Q C 0.373 176.254 176.000 -0.199 0.000 1.026 446 Q CA -0.453 55.132 55.803 -0.363 0.000 0.912 446 Q CB 0.960 29.475 28.738 -0.371 0.000 1.198 446 Q HN 0.744 nan 8.270 nan 0.000 0.407 447 V N 1.456 121.231 119.914 -0.230 0.000 3.644 447 V HA 0.286 4.424 4.120 0.030 0.000 0.267 447 V C 0.245 176.177 176.094 -0.269 0.000 1.277 447 V CA -0.094 62.138 62.300 -0.113 0.000 1.096 447 V CB 0.804 32.621 31.823 -0.009 0.000 0.828 447 V HN 0.358 nan 8.190 nan 0.000 0.446 448 V N 1.130 120.791 119.914 -0.421 0.000 2.808 448 V HA 0.520 4.658 4.120 0.030 0.000 0.308 448 V C -2.799 173.046 176.094 -0.415 0.000 1.099 448 V CA -1.864 60.063 62.300 -0.623 0.000 0.920 448 V CB 2.179 33.594 31.823 -0.680 0.000 1.014 448 V HN 0.123 nan 8.190 nan 0.000 0.425 449 P HA 0.207 nan 4.420 nan 0.000 0.269 449 P C -0.620 176.493 177.300 -0.311 0.000 1.215 449 P CA -0.021 62.874 63.100 -0.342 0.000 0.780 449 P CB 0.278 31.891 31.700 -0.145 0.000 0.898 450 F N -0.046 119.905 119.950 0.001 0.000 2.471 450 F HA 0.118 4.662 4.527 0.029 0.000 0.353 450 F C 1.744 177.563 175.800 0.032 0.000 1.113 450 F CA -0.005 58.020 58.000 0.042 0.000 1.262 450 F CB 0.075 39.122 39.000 0.077 0.000 1.146 450 F HN 0.273 nan 8.300 nan 0.000 0.578 451 S N 0.000 115.829 115.700 0.215 0.000 2.498 451 S HA 0.000 4.488 4.470 0.030 0.000 0.327 451 S CA 0.000 58.271 58.200 0.118 0.000 1.107 451 S CB 0.000 63.246 63.200 0.077 0.000 0.593 451 S HN 0.000 nan 8.310 nan 0.000 0.517