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 3e82_1_E DATA FIRST_RESID 13 DATA SEQUENCE NNTINIALIG YGFVGKTFHA PLIRSVPGLN LAFVASRDEE KVKRDLPDVT DATA SEQUENCE VIASPEAAVQ HPDVDLVVIA SPNATHAPLA RLALNAGKHV VVDKPFTLDX DATA SEQUENCE QEARELIALA EEKQRLLSVF HNRRWDSDYL GIRQVIEQGT LGAVKHFESH DATA SEQUENCE FDRFRPEXXX XXXXXXXXXS GLWFDLGPHL IDQALQLFGL PQSVQGNIAT DATA SEQUENCE LRDGAEINDW AHVVLNYPAH KVILHCSXLV AGGSSRFTVH GDKGSVIKAR DATA SEQUENCE ADQQESQLLA GVVPGSADWG QDDDPLVIYD ASLQAHAQAT PQGDQRQYYX DATA SEQUENCE LIRDALKGQI ANPVPPVEAL AVXAVLEAAV RSAESGXVQT LDLSDDERNT DATA SEQUENCE LREGHH 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 13 N HA 0.000 nan 4.740 nan 0.000 0.220 13 N C 0.000 175.510 175.510 0.000 0.000 1.280 13 N CA 0.000 53.052 53.050 0.003 0.000 0.885 13 N CB 0.000 38.493 38.487 0.010 0.000 1.341 14 N N -0.535 118.167 118.700 0.002 0.000 3.186 14 N HA -0.085 4.656 4.740 0.003 0.000 0.248 14 N C -1.929 173.576 175.510 -0.008 0.000 1.108 14 N CA 0.677 53.726 53.050 -0.002 0.000 0.674 14 N CB -1.235 37.250 38.487 -0.004 0.000 1.073 14 N HN 0.402 nan 8.380 nan 0.000 0.571 15 T N 0.907 115.458 114.554 -0.006 0.000 2.840 15 T HA 0.544 4.896 4.350 0.003 0.000 0.287 15 T C 0.442 175.139 174.700 -0.004 0.000 0.991 15 T CA -0.365 61.727 62.100 -0.014 0.000 0.964 15 T CB 1.163 70.019 68.868 -0.019 0.000 0.954 15 T HN 0.131 nan 8.240 nan 0.000 0.438 16 I N 4.312 124.880 120.570 -0.005 0.000 2.301 16 I HA 0.227 4.399 4.170 0.003 0.000 0.292 16 I C 0.223 176.347 176.117 0.013 0.000 1.046 16 I CA -0.756 60.551 61.300 0.013 0.000 1.282 16 I CB 0.508 38.514 38.000 0.009 0.000 1.409 16 I HN 0.431 nan 8.210 nan 0.000 0.484 17 N N 7.950 126.669 118.700 0.032 0.000 2.470 17 N HA 0.400 5.142 4.740 0.003 0.000 0.268 17 N C -0.473 175.072 175.510 0.059 0.000 1.136 17 N CA 0.059 53.127 53.050 0.029 0.000 0.961 17 N CB 1.386 39.906 38.487 0.055 0.000 1.067 17 N HN 0.446 nan 8.380 nan 0.000 0.468 18 I N 0.888 121.476 120.570 0.030 0.000 2.493 18 I HA 0.456 4.628 4.170 0.003 0.000 0.298 18 I C 0.030 176.193 176.117 0.077 0.000 0.998 18 I CA -1.080 60.248 61.300 0.046 0.000 1.137 18 I CB 1.769 39.769 38.000 -0.000 0.000 1.310 18 I HN 0.368 nan 8.210 nan 0.000 0.445 19 A N 6.399 129.276 122.820 0.094 0.000 2.267 19 A HA 0.586 4.907 4.320 0.003 0.000 0.315 19 A C -0.938 176.669 177.584 0.040 0.000 1.297 19 A CA -0.462 51.643 52.037 0.113 0.000 0.865 19 A CB 0.795 19.848 19.000 0.088 0.000 1.165 19 A HN 0.573 nan 8.150 nan 0.000 0.513 20 L N 5.119 126.361 121.223 0.032 0.000 2.283 20 L HA 0.387 4.728 4.340 0.003 0.000 0.287 20 L C -0.583 176.303 176.870 0.026 0.000 1.073 20 L CA -0.335 54.506 54.840 0.002 0.000 0.822 20 L CB 0.251 42.331 42.059 0.035 0.000 1.186 20 L HN 0.532 nan 8.230 nan 0.000 0.436 21 I N 6.203 126.770 120.570 -0.005 0.000 2.294 21 I HA 0.526 4.698 4.170 0.003 0.000 0.295 21 I C 0.869 177.016 176.117 0.049 0.000 1.098 21 I CA -0.176 61.137 61.300 0.022 0.000 1.277 21 I CB -0.528 37.476 38.000 0.006 0.000 1.434 21 I HN 0.773 nan 8.210 nan 0.000 0.498 22 G N 5.787 114.645 108.800 0.097 0.000 3.233 22 G HA2 -0.210 3.752 3.960 0.003 0.000 0.686 22 G HA3 -0.210 3.752 3.960 0.003 0.000 0.686 22 G C -1.119 173.908 174.900 0.211 0.000 1.153 22 G CA -0.793 44.388 45.100 0.135 0.000 0.853 22 G HN 0.526 nan 8.290 nan 0.000 0.582 23 Y N 2.918 123.253 120.300 0.058 0.000 2.669 23 Y HA 0.522 5.073 4.550 0.001 0.000 0.302 23 Y C 1.307 177.254 175.900 0.078 0.000 1.000 23 Y CA 0.200 58.334 58.100 0.057 0.000 1.222 23 Y CB 0.064 38.547 38.460 0.039 0.000 1.209 23 Y HN 0.909 nan 8.280 nan 0.000 0.571 24 G N -0.158 108.667 108.800 0.042 0.000 2.514 24 G HA2 -0.075 3.887 3.960 0.003 0.000 0.245 24 G HA3 -0.075 3.887 3.960 0.003 0.000 0.245 24 G C 0.754 175.659 174.900 0.008 0.000 1.488 24 G CA -0.079 45.056 45.100 0.058 0.000 1.063 24 G HN 0.375 nan 8.290 nan 0.000 0.557 25 F N -0.218 119.723 119.950 -0.015 0.000 2.046 25 F HA -0.153 4.376 4.527 0.002 0.000 0.297 25 F C 2.740 178.573 175.800 0.055 0.000 1.123 25 F CA 2.126 60.130 58.000 0.006 0.000 1.199 25 F CB -0.476 38.555 39.000 0.051 0.000 0.972 25 F HN -0.008 nan 8.300 nan 0.000 0.474 26 V N 0.496 120.439 119.914 0.048 0.000 2.295 26 V HA -0.207 3.915 4.120 0.003 0.000 0.246 26 V C 2.778 178.863 176.094 -0.015 0.000 1.049 26 V CA 1.885 64.180 62.300 -0.008 0.000 1.024 26 V CB -1.769 30.099 31.823 0.074 0.000 0.648 26 V HN 0.560 nan 8.190 nan 0.000 0.447 27 G N -0.112 108.718 108.800 0.051 0.000 2.446 27 G HA2 -0.326 3.635 3.960 0.003 0.000 0.217 27 G HA3 -0.326 3.635 3.960 0.003 0.000 0.217 27 G C 1.654 176.452 174.900 -0.170 0.000 1.168 27 G CA 1.227 46.371 45.100 0.074 0.000 0.771 27 G HN 0.524 nan 8.290 nan 0.000 0.551 28 K N -0.305 119.765 120.400 -0.548 0.000 2.062 28 K HA -0.028 4.294 4.320 0.003 0.000 0.205 28 K C 2.442 178.811 176.600 -0.385 0.000 1.051 28 K CA 1.636 57.444 56.287 -0.797 0.000 0.941 28 K CB -0.215 31.659 32.500 -1.043 0.000 0.719 28 K HN 0.274 nan 8.250 nan 0.000 0.440 29 T N -0.077 114.226 114.554 -0.418 0.000 2.896 29 T HA 0.034 4.385 4.350 0.003 0.000 0.263 29 T C 1.262 175.677 174.700 -0.475 0.000 1.050 29 T CA 1.017 62.826 62.100 -0.486 0.000 1.140 29 T CB -0.114 68.249 68.868 -0.841 0.000 0.877 29 T HN 0.124 nan 8.240 nan 0.000 0.457 30 F N 0.093 119.850 119.950 -0.322 0.000 2.485 30 F HA 0.238 4.768 4.527 0.005 0.000 0.274 30 F C 2.655 178.329 175.800 -0.209 0.000 0.963 30 F CA 0.230 58.090 58.000 -0.233 0.000 1.169 30 F CB -0.376 38.449 39.000 -0.292 0.000 1.145 30 F HN 0.027 nan 8.300 nan 0.000 0.682 31 H N 0.461 119.583 119.070 0.088 0.000 2.265 31 H HA -0.168 4.389 4.556 0.003 0.000 0.295 31 H C 2.270 177.528 175.328 -0.116 0.000 1.084 31 H CA 1.745 57.762 56.048 -0.051 0.000 1.261 31 H CB -1.039 28.657 29.762 -0.110 0.000 1.360 31 H HN 0.303 nan 8.280 nan 0.000 0.487 32 A N 1.377 124.237 122.820 0.066 0.000 1.883 32 A HA -0.111 4.211 4.320 0.003 0.000 0.217 32 A C 0.018 177.561 177.584 -0.068 0.000 1.186 32 A CA 1.721 53.767 52.037 0.015 0.000 0.624 32 A CB -1.410 17.674 19.000 0.141 0.000 0.822 32 A HN 0.345 nan 8.150 nan 0.000 0.444 33 P HA -0.119 nan 4.420 nan 0.000 0.216 33 P C 1.530 178.722 177.300 -0.179 0.000 1.153 33 P CA 0.839 63.854 63.100 -0.141 0.000 0.848 33 P CB -0.125 31.473 31.700 -0.170 0.000 0.787 34 L N -1.385 119.758 121.223 -0.133 0.000 1.994 34 L HA -0.180 4.162 4.340 0.003 0.000 0.208 34 L C 2.454 179.186 176.870 -0.231 0.000 1.071 34 L CA 1.489 56.264 54.840 -0.109 0.000 0.745 34 L CB -0.899 41.246 42.059 0.142 0.000 0.892 34 L HN -0.068 nan 8.230 nan 0.000 0.431 35 I N -0.207 120.129 120.570 -0.390 0.000 2.091 35 I HA -0.326 3.845 4.170 0.003 0.000 0.239 35 I C 2.576 178.541 176.117 -0.252 0.000 1.061 35 I CA 1.450 62.471 61.300 -0.464 0.000 1.317 35 I CB -0.396 37.328 38.000 -0.460 0.000 1.031 35 I HN 0.257 nan 8.210 nan 0.000 0.401 36 R N 0.665 121.048 120.500 -0.194 0.000 2.341 36 R HA -0.085 4.257 4.340 0.003 0.000 0.213 36 R C 2.022 178.235 176.300 -0.144 0.000 1.082 36 R CA 1.405 57.415 56.100 -0.150 0.000 1.017 36 R CB -0.544 29.680 30.300 -0.126 0.000 0.860 36 R HN 0.510 nan 8.270 nan 0.000 0.473 37 S N -0.664 114.937 115.700 -0.166 0.000 2.535 37 S HA 0.104 4.576 4.470 0.003 0.000 0.214 37 S C 0.707 175.232 174.600 -0.125 0.000 0.980 37 S CA -0.475 57.627 58.200 -0.163 0.000 0.907 37 S CB 0.481 63.542 63.200 -0.231 0.000 0.790 37 S HN -0.069 nan 8.310 nan 0.000 0.510 38 V N 3.841 123.687 119.914 -0.114 0.000 2.370 38 V HA 0.444 4.566 4.120 0.003 0.000 0.279 38 V C -2.513 173.542 176.094 -0.066 0.000 1.029 38 V CA -2.040 60.215 62.300 -0.074 0.000 0.870 38 V CB 1.018 32.813 31.823 -0.046 0.000 0.984 38 V HN 0.198 nan 8.190 nan 0.000 0.451 39 P HA 0.317 nan 4.420 nan 0.000 0.268 39 P C 0.959 178.236 177.300 -0.038 0.000 1.204 39 P CA 1.058 64.131 63.100 -0.045 0.000 0.768 39 P CB 0.819 32.497 31.700 -0.037 0.000 0.842 40 G N 1.369 110.146 108.800 -0.038 0.000 2.213 40 G HA2 -0.182 3.779 3.960 0.003 0.000 0.236 40 G HA3 -0.182 3.779 3.960 0.003 0.000 0.236 40 G C -0.197 174.683 174.900 -0.032 0.000 0.991 40 G CA -0.341 44.740 45.100 -0.031 0.000 0.629 40 G HN 0.447 nan 8.290 nan 0.000 0.517 41 L N 0.049 121.245 121.223 -0.045 0.000 2.333 41 L HA 0.758 5.099 4.340 0.003 0.000 0.269 41 L C -0.149 176.679 176.870 -0.071 0.000 1.010 41 L CA -1.210 53.600 54.840 -0.051 0.000 0.818 41 L CB 2.070 44.089 42.059 -0.066 0.000 1.306 41 L HN 0.178 nan 8.230 nan 0.000 0.430 42 N N 1.400 120.057 118.700 -0.072 0.000 2.397 42 N HA 0.328 5.070 4.740 0.003 0.000 0.291 42 N C -1.523 173.923 175.510 -0.106 0.000 1.065 42 N CA -0.577 52.418 53.050 -0.092 0.000 0.884 42 N CB 1.636 40.070 38.487 -0.088 0.000 1.551 42 N HN 0.438 nan 8.380 nan 0.000 0.487 43 L N 4.072 125.219 121.223 -0.126 0.000 2.385 43 L HA 0.574 4.916 4.340 0.003 0.000 0.285 43 L C 0.826 177.584 176.870 -0.186 0.000 1.125 43 L CA 0.211 54.974 54.840 -0.128 0.000 0.890 43 L CB -0.290 41.697 42.059 -0.119 0.000 1.251 43 L HN 0.819 nan 8.230 nan 0.000 0.445 44 A N 4.587 127.268 122.820 -0.231 0.000 1.943 44 A HA 0.280 4.601 4.320 0.003 0.000 0.213 44 A C 0.288 177.375 177.584 -0.828 0.000 1.181 44 A CA 0.681 52.402 52.037 -0.527 0.000 0.653 44 A CB -0.077 18.592 19.000 -0.551 0.000 0.833 44 A HN 0.516 nan 8.150 nan 0.000 0.451 45 F N -2.010 117.863 119.950 -0.128 0.000 2.599 45 F HA 0.604 5.133 4.527 0.003 0.000 0.311 45 F C -0.634 175.102 175.800 -0.107 0.000 1.076 45 F CA -1.018 56.897 58.000 -0.141 0.000 0.937 45 F CB 2.352 41.236 39.000 -0.194 0.000 1.282 45 F HN -0.233 nan 8.300 nan 0.000 0.460 46 V N 2.054 122.022 119.914 0.090 0.000 2.482 46 V HA 0.691 4.813 4.120 0.003 0.000 0.295 46 V C -0.549 175.566 176.094 0.033 0.000 1.026 46 V CA -1.000 61.313 62.300 0.021 0.000 0.856 46 V CB 1.536 33.294 31.823 -0.108 0.000 1.001 46 V HN 0.914 nan 8.190 nan 0.000 0.424 47 A N 3.724 126.573 122.820 0.048 0.000 2.302 47 A HA 0.841 5.162 4.320 0.003 0.000 0.295 47 A C 0.115 177.733 177.584 0.056 0.000 1.235 47 A CA -0.031 52.030 52.037 0.041 0.000 0.876 47 A CB 0.828 19.846 19.000 0.032 0.000 1.133 47 A HN 0.988 nan 8.150 nan 0.000 0.533 48 S N 1.430 117.158 115.700 0.046 0.000 2.565 48 S HA 0.408 4.880 4.470 0.003 0.000 0.274 48 S C 0.185 174.811 174.600 0.044 0.000 1.144 48 S CA -0.711 57.526 58.200 0.062 0.000 0.849 48 S CB 0.949 64.197 63.200 0.080 0.000 1.103 48 S HN 0.633 nan 8.310 nan 0.000 0.455 49 R N 1.340 121.870 120.500 0.051 0.000 2.310 49 R HA 0.178 4.519 4.340 0.003 0.000 0.202 49 R C -0.423 175.900 176.300 0.038 0.000 0.933 49 R CA 0.161 56.284 56.100 0.039 0.000 1.054 49 R CB -0.272 30.051 30.300 0.039 0.000 0.985 49 R HN 0.552 nan 8.270 nan 0.000 0.489 50 D N 0.935 121.362 120.400 0.046 0.000 2.456 50 D HA 0.040 4.682 4.640 0.003 0.000 0.287 50 D C 0.760 177.074 176.300 0.023 0.000 1.186 50 D CA -0.133 53.893 54.000 0.043 0.000 0.916 50 D CB 0.650 41.492 40.800 0.069 0.000 1.029 50 D HN 0.041 nan 8.370 nan 0.000 0.498 51 E N 1.781 121.984 120.200 0.005 0.000 2.058 51 E HA -0.234 4.117 4.350 0.003 0.000 0.194 51 E C 1.387 177.970 176.600 -0.028 0.000 0.997 51 E CA 1.049 57.437 56.400 -0.021 0.000 0.801 51 E CB 0.283 29.975 29.700 -0.014 0.000 0.746 51 E HN 0.571 nan 8.360 nan 0.000 0.450 52 E N 0.753 120.950 120.200 -0.005 0.000 2.070 52 E HA -0.295 4.057 4.350 0.003 0.000 0.197 52 E C 2.133 178.736 176.600 0.005 0.000 1.004 52 E CA 1.562 57.961 56.400 -0.002 0.000 0.805 52 E CB -0.087 29.620 29.700 0.011 0.000 0.744 52 E HN 0.111 nan 8.360 nan 0.000 0.451 53 K N 0.131 120.550 120.400 0.031 0.000 2.063 53 K HA -0.157 4.165 4.320 0.003 0.000 0.208 53 K C 2.061 178.691 176.600 0.050 0.000 1.048 53 K CA 1.617 57.952 56.287 0.080 0.000 0.928 53 K CB 0.001 32.586 32.500 0.141 0.000 0.713 53 K HN 0.072 nan 8.250 nan 0.000 0.442 54 V N 1.839 121.691 119.914 -0.103 0.000 2.307 54 V HA -0.209 3.913 4.120 0.003 0.000 0.245 54 V C 2.301 178.241 176.094 -0.256 0.000 1.045 54 V CA 1.579 63.616 62.300 -0.439 0.000 1.024 54 V CB -0.410 31.110 31.823 -0.505 0.000 0.651 54 V HN 0.283 nan 8.190 nan 0.000 0.449 55 K N 0.963 121.281 120.400 -0.138 0.000 2.152 55 K HA -0.186 4.135 4.320 0.003 0.000 0.206 55 K C 2.180 178.748 176.600 -0.053 0.000 1.048 55 K CA 1.649 57.882 56.287 -0.090 0.000 0.933 55 K CB -0.512 31.953 32.500 -0.058 0.000 0.721 55 K HN 0.655 nan 8.250 nan 0.000 0.447 56 R N 0.498 120.985 120.500 -0.022 0.000 2.193 56 R HA -0.081 4.261 4.340 0.003 0.000 0.229 56 R C 0.927 177.232 176.300 0.008 0.000 1.110 56 R CA 1.466 57.568 56.100 0.003 0.000 0.988 56 R CB -0.148 30.169 30.300 0.028 0.000 0.871 56 R HN 0.100 nan 8.270 nan 0.000 0.458 57 D N 0.623 121.029 120.400 0.009 0.000 2.394 57 D HA 0.145 4.786 4.640 0.003 0.000 0.226 57 D C 0.555 176.840 176.300 -0.024 0.000 0.990 57 D CA 0.601 54.616 54.000 0.026 0.000 0.902 57 D CB 0.484 41.361 40.800 0.128 0.000 1.038 57 D HN 0.144 nan 8.370 nan 0.000 0.499 58 L N 2.757 123.932 121.223 -0.079 0.000 2.556 58 L HA 0.259 4.600 4.340 0.003 0.000 0.243 58 L C -1.758 175.049 176.870 -0.105 0.000 1.331 58 L CA -1.244 53.534 54.840 -0.103 0.000 0.927 58 L CB 2.053 44.021 42.059 -0.152 0.000 1.219 58 L HN -0.196 nan 8.230 nan 0.000 0.490 59 P HA -0.178 nan 4.420 nan 0.000 0.218 59 P C 0.363 177.619 177.300 -0.072 0.000 1.148 59 P CA 1.316 64.376 63.100 -0.066 0.000 0.822 59 P CB 0.455 32.126 31.700 -0.048 0.000 0.784 60 D N -0.533 119.818 120.400 -0.082 0.000 2.349 60 D HA 0.035 4.676 4.640 0.003 0.000 0.215 60 D C 0.718 176.947 176.300 -0.118 0.000 1.016 60 D CA 0.061 54.007 54.000 -0.089 0.000 0.870 60 D CB 0.266 41.014 40.800 -0.087 0.000 0.917 60 D HN 0.072 nan 8.370 nan 0.000 0.524 61 V N 1.412 121.247 119.914 -0.132 0.000 2.649 61 V HA 0.088 4.210 4.120 0.003 0.000 0.292 61 V C 0.143 176.154 176.094 -0.140 0.000 1.055 61 V CA -0.023 62.177 62.300 -0.167 0.000 1.023 61 V CB 1.508 33.227 31.823 -0.174 0.000 0.992 61 V HN -0.019 nan 8.190 nan 0.000 0.480 62 T N 6.247 120.701 114.554 -0.167 0.000 2.851 62 T HA 0.388 4.740 4.350 0.003 0.000 0.298 62 T C -0.265 174.462 174.700 0.045 0.000 0.977 62 T CA -0.118 61.956 62.100 -0.045 0.000 1.126 62 T CB 1.058 69.925 68.868 -0.002 0.000 0.916 62 T HN 0.513 nan 8.240 nan 0.000 0.529 63 V N 5.099 125.039 119.914 0.043 0.000 2.483 63 V HA 0.494 4.616 4.120 0.003 0.000 0.295 63 V C -0.011 176.117 176.094 0.058 0.000 1.035 63 V CA -0.788 61.532 62.300 0.033 0.000 0.896 63 V CB 1.511 33.323 31.823 -0.019 0.000 0.986 63 V HN 0.755 nan 8.190 nan 0.000 0.447 64 I N 3.344 123.942 120.570 0.048 0.000 2.406 64 I HA 0.445 4.616 4.170 0.003 0.000 0.290 64 I C 1.107 177.236 176.117 0.020 0.000 0.999 64 I CA -0.525 60.790 61.300 0.025 0.000 1.124 64 I CB 1.963 39.953 38.000 -0.015 0.000 1.289 64 I HN 0.698 nan 8.210 nan 0.000 0.441 65 A N 3.900 126.732 122.820 0.019 0.000 1.968 65 A HA -0.043 4.278 4.320 0.003 0.000 0.217 65 A C 1.322 178.919 177.584 0.020 0.000 1.169 65 A CA 0.838 52.888 52.037 0.021 0.000 0.638 65 A CB -0.012 19.000 19.000 0.019 0.000 0.812 65 A HN 0.605 nan 8.150 nan 0.000 0.446 66 S N -0.087 115.621 115.700 0.013 0.000 2.430 66 S HA 0.425 4.897 4.470 0.003 0.000 0.289 66 S C -1.726 172.879 174.600 0.009 0.000 1.143 66 S CA -1.604 56.603 58.200 0.011 0.000 1.067 66 S CB 0.982 64.184 63.200 0.005 0.000 0.964 66 S HN 0.075 nan 8.310 nan 0.000 0.485 67 P HA -0.098 nan 4.420 nan 0.000 0.215 67 P C 1.049 178.354 177.300 0.008 0.000 1.157 67 P CA 1.086 64.197 63.100 0.018 0.000 0.868 67 P CB 0.158 31.877 31.700 0.033 0.000 0.788 68 E N -0.211 119.994 120.200 0.008 0.000 2.086 68 E HA -0.209 4.143 4.350 0.003 0.000 0.200 68 E C 2.131 178.725 176.600 -0.010 0.000 1.012 68 E CA 1.900 58.301 56.400 0.002 0.000 0.812 68 E CB -1.384 28.316 29.700 0.001 0.000 0.743 68 E HN 0.170 nan 8.360 nan 0.000 0.453 69 A N 0.790 123.601 122.820 -0.014 0.000 1.877 69 A HA -0.059 4.263 4.320 0.003 0.000 0.216 69 A C 2.381 179.948 177.584 -0.029 0.000 1.186 69 A CA 2.039 54.061 52.037 -0.025 0.000 0.620 69 A CB -0.940 18.048 19.000 -0.020 0.000 0.822 69 A HN 0.289 nan 8.150 nan 0.000 0.443 70 A N 0.048 122.846 122.820 -0.036 0.000 1.883 70 A HA -0.061 4.261 4.320 0.003 0.000 0.217 70 A C 2.284 179.835 177.584 -0.055 0.000 1.186 70 A CA 2.329 54.318 52.037 -0.081 0.000 0.624 70 A CB -1.360 17.602 19.000 -0.064 0.000 0.822 70 A HN 1.216 nan 8.150 nan 0.000 0.444 71 V N -2.811 117.089 119.914 -0.023 0.000 2.913 71 V HA -0.152 3.969 4.120 0.003 0.000 0.260 71 V C 1.477 177.566 176.094 -0.009 0.000 1.098 71 V CA 2.104 64.398 62.300 -0.009 0.000 1.121 71 V CB -0.852 30.971 31.823 0.001 0.000 0.714 71 V HN 0.637 nan 8.190 nan 0.000 0.487 72 Q N -0.959 118.830 119.800 -0.017 0.000 2.219 72 Q HA 0.214 4.555 4.340 0.003 0.000 0.209 72 Q C 0.389 176.362 176.000 -0.044 0.000 0.854 72 Q CA -0.292 55.494 55.803 -0.028 0.000 0.960 72 Q CB 0.213 28.929 28.738 -0.038 0.000 1.116 72 Q HN 0.737 nan 8.270 nan 0.000 0.500 73 H N 1.707 120.684 119.070 -0.154 0.000 2.928 73 H HA 0.008 4.566 4.556 0.003 0.000 0.338 73 H C -1.779 173.465 175.328 -0.141 0.000 1.047 73 H CA -1.185 54.731 56.048 -0.220 0.000 1.435 73 H CB 1.281 30.762 29.762 -0.469 0.000 1.428 73 H HN -0.064 nan 8.280 nan 0.000 0.590 74 P HA -0.153 nan 4.420 nan 0.000 0.216 74 P C 0.072 177.459 177.300 0.146 0.000 1.154 74 P CA 1.564 64.641 63.100 -0.037 0.000 0.865 74 P CB 0.303 31.910 31.700 -0.155 0.000 0.789 75 D N -0.645 119.973 120.400 0.364 0.000 3.071 75 D HA 0.180 4.821 4.640 0.003 0.000 0.259 75 D C -0.577 175.910 176.300 0.311 0.000 1.331 75 D CA 0.136 54.321 54.000 0.308 0.000 0.861 75 D CB 0.380 41.391 40.800 0.351 0.000 1.059 75 D HN -0.014 nan 8.370 nan 0.000 0.486 76 V N 1.111 121.152 119.914 0.212 0.000 2.531 76 V HA 0.155 4.276 4.120 0.003 0.000 0.301 76 V C 0.530 176.695 176.094 0.118 0.000 1.034 76 V CA -0.655 61.746 62.300 0.169 0.000 0.865 76 V CB 2.713 34.604 31.823 0.114 0.000 0.995 76 V HN 0.011 nan 8.190 nan 0.000 0.424 77 D N 2.649 123.123 120.400 0.124 0.000 2.338 77 D HA 0.161 4.802 4.640 0.003 0.000 0.224 77 D C 0.144 176.556 176.300 0.186 0.000 0.967 77 D CA 0.719 54.807 54.000 0.146 0.000 0.896 77 D CB 1.107 41.993 40.800 0.144 0.000 1.028 77 D HN 0.332 nan 8.370 nan 0.000 0.493 78 L N 1.033 122.342 121.223 0.145 0.000 2.408 78 L HA 0.423 4.764 4.340 0.003 0.000 0.268 78 L C -1.361 175.565 176.870 0.094 0.000 0.986 78 L CA -0.764 54.162 54.840 0.143 0.000 0.820 78 L CB 2.413 44.550 42.059 0.129 0.000 1.303 78 L HN -0.341 nan 8.230 nan 0.000 0.411 79 V N 5.265 125.224 119.914 0.074 0.000 2.459 79 V HA 0.564 4.686 4.120 0.003 0.000 0.295 79 V C -0.607 175.486 176.094 -0.002 0.000 1.029 79 V CA -0.638 61.681 62.300 0.032 0.000 0.874 79 V CB 1.939 33.774 31.823 0.021 0.000 0.985 79 V HN 0.535 nan 8.190 nan 0.000 0.438 80 V N 6.477 126.358 119.914 -0.053 0.000 2.326 80 V HA 0.432 4.553 4.120 0.003 0.000 0.281 80 V C -0.027 175.938 176.094 -0.214 0.000 1.015 80 V CA -0.330 61.869 62.300 -0.168 0.000 0.823 80 V CB 1.371 33.046 31.823 -0.246 0.000 1.009 80 V HN 0.674 nan 8.190 nan 0.000 0.436 81 I N 4.435 124.876 120.570 -0.215 0.000 2.294 81 I HA 0.396 4.567 4.170 0.003 0.000 0.295 81 I C 0.915 176.866 176.117 -0.277 0.000 1.098 81 I CA 0.117 61.296 61.300 -0.201 0.000 1.277 81 I CB 1.056 38.942 38.000 -0.189 0.000 1.434 81 I HN 0.669 nan 8.210 nan 0.000 0.498 82 A N 4.851 127.590 122.820 -0.135 0.000 2.676 82 A HA 0.374 4.696 4.320 0.003 0.000 0.297 82 A C 0.633 178.296 177.584 0.131 0.000 1.132 82 A CA -0.391 51.642 52.037 -0.008 0.000 0.972 82 A CB -0.080 18.936 19.000 0.028 0.000 1.197 82 A HN 0.649 nan 8.150 nan 0.000 0.524 83 S N -0.424 115.383 115.700 0.178 0.000 2.694 83 S HA 0.665 5.136 4.470 0.003 0.000 0.278 83 S C -2.908 171.855 174.600 0.272 0.000 1.152 83 S CA -1.505 56.819 58.200 0.207 0.000 1.010 83 S CB 0.033 63.333 63.200 0.167 0.000 1.104 83 S HN 0.106 nan 8.310 nan 0.000 0.547 84 P HA 0.207 nan 4.420 nan 0.000 0.266 84 P C 0.334 177.535 177.300 -0.166 0.000 1.195 84 P CA -0.051 63.066 63.100 0.029 0.000 0.768 84 P CB 0.242 31.956 31.700 0.024 0.000 0.838 85 N N 2.797 121.305 118.700 -0.320 0.000 2.106 85 N HA -0.291 4.450 4.740 0.003 0.000 0.200 85 N C 1.694 176.960 175.510 -0.406 0.000 1.014 85 N CA 2.419 55.125 53.050 -0.573 0.000 0.891 85 N CB -1.348 37.024 38.487 -0.192 0.000 1.069 85 N HN 0.490 nan 8.380 nan 0.000 0.490 86 A N -0.282 122.439 122.820 -0.164 0.000 2.131 86 A HA -0.119 4.202 4.320 0.003 0.000 0.220 86 A C 2.130 179.705 177.584 -0.016 0.000 1.158 86 A CA 2.111 54.106 52.037 -0.071 0.000 0.665 86 A CB -0.910 18.063 19.000 -0.044 0.000 0.795 86 A HN 0.614 nan 8.150 nan 0.000 0.460 87 T N -4.261 110.298 114.554 0.008 0.000 3.100 87 T HA 0.052 4.404 4.350 0.003 0.000 0.253 87 T C 1.417 176.232 174.700 0.192 0.000 1.118 87 T CA 0.834 62.988 62.100 0.090 0.000 1.058 87 T CB -0.688 68.242 68.868 0.102 0.000 0.953 87 T HN 0.699 nan 8.240 nan 0.000 0.515 88 H N 1.327 120.430 119.070 0.055 0.000 2.290 88 H HA 0.040 4.598 4.556 0.002 0.000 0.298 88 H C 2.804 178.175 175.328 0.072 0.000 1.087 88 H CA 1.001 57.093 56.048 0.073 0.000 1.291 88 H CB -0.160 29.663 29.762 0.103 0.000 1.369 88 H HN 0.529 nan 8.280 nan 0.000 0.492 89 A N 1.618 124.549 122.820 0.186 0.000 1.851 89 A HA -0.120 4.202 4.320 0.003 0.000 0.216 89 A C -0.038 177.590 177.584 0.072 0.000 1.195 89 A CA 1.628 53.720 52.037 0.092 0.000 0.622 89 A CB -1.425 17.592 19.000 0.029 0.000 0.831 89 A HN 0.361 nan 8.150 nan 0.000 0.444 90 P HA -0.156 nan 4.420 nan 0.000 0.215 90 P C 1.576 178.905 177.300 0.049 0.000 1.153 90 P CA 1.130 64.257 63.100 0.045 0.000 0.853 90 P CB -0.219 31.503 31.700 0.037 0.000 0.788 91 L N -0.818 120.445 121.223 0.066 0.000 2.109 91 L HA -0.080 4.262 4.340 0.003 0.000 0.207 91 L C 2.833 179.732 176.870 0.049 0.000 1.086 91 L CA 1.342 56.215 54.840 0.054 0.000 0.760 91 L CB -1.112 40.984 42.059 0.061 0.000 0.910 91 L HN -0.057 nan 8.230 nan 0.000 0.437 92 A N 0.254 123.115 122.820 0.069 0.000 1.877 92 A HA -0.249 4.072 4.320 0.003 0.000 0.216 92 A C 2.426 180.047 177.584 0.061 0.000 1.186 92 A CA 1.770 53.852 52.037 0.075 0.000 0.620 92 A CB -0.563 18.514 19.000 0.128 0.000 0.822 92 A HN 0.329 nan 8.150 nan 0.000 0.443 93 R N -0.984 119.549 120.500 0.055 0.000 2.083 93 R HA -0.145 4.197 4.340 0.003 0.000 0.237 93 R C 2.035 178.350 176.300 0.025 0.000 1.137 93 R CA 1.735 57.858 56.100 0.038 0.000 0.951 93 R CB -0.440 29.878 30.300 0.029 0.000 0.851 93 R HN 0.400 nan 8.270 nan 0.000 0.434 94 L N 0.687 121.924 121.223 0.023 0.000 2.012 94 L HA -0.102 4.239 4.340 0.003 0.000 0.210 94 L C 2.357 179.231 176.870 0.007 0.000 1.073 94 L CA 2.184 57.031 54.840 0.012 0.000 0.748 94 L CB -0.760 41.307 42.059 0.012 0.000 0.891 94 L HN 0.310 nan 8.230 nan 0.000 0.431 95 A N -0.902 121.925 122.820 0.012 0.000 1.902 95 A HA -0.185 4.137 4.320 0.003 0.000 0.217 95 A C 2.266 179.848 177.584 -0.003 0.000 1.181 95 A CA 1.937 53.977 52.037 0.006 0.000 0.623 95 A CB -0.845 18.164 19.000 0.015 0.000 0.818 95 A HN 0.474 nan 8.150 nan 0.000 0.443 96 L N -0.750 120.477 121.223 0.007 0.000 2.093 96 L HA -0.190 4.151 4.340 0.003 0.000 0.208 96 L C 2.093 178.954 176.870 -0.014 0.000 1.085 96 L CA 1.595 56.433 54.840 -0.003 0.000 0.755 96 L CB -0.585 41.486 42.059 0.020 0.000 0.904 96 L HN 0.475 nan 8.230 nan 0.000 0.435 97 N N -0.284 118.412 118.700 -0.006 0.000 2.459 97 N HA -0.061 4.680 4.740 0.003 0.000 0.181 97 N C 1.454 176.952 175.510 -0.019 0.000 1.046 97 N CA 0.685 53.729 53.050 -0.010 0.000 0.904 97 N CB 0.024 38.508 38.487 -0.005 0.000 0.964 97 N HN 0.275 nan 8.380 nan 0.000 0.444 98 A N 0.057 122.863 122.820 -0.022 0.000 2.308 98 A HA 0.430 4.752 4.320 0.003 0.000 0.217 98 A C 1.445 179.006 177.584 -0.039 0.000 1.216 98 A CA 0.414 52.434 52.037 -0.028 0.000 0.864 98 A CB -0.163 18.822 19.000 -0.024 0.000 0.902 98 A HN 0.243 nan 8.150 nan 0.000 0.499 99 G N -0.591 108.176 108.800 -0.054 0.000 2.136 99 G HA2 -0.226 3.735 3.960 0.003 0.000 0.242 99 G HA3 -0.226 3.735 3.960 0.003 0.000 0.242 99 G C -0.003 174.810 174.900 -0.143 0.000 0.989 99 G CA 0.522 45.569 45.100 -0.089 0.000 0.682 99 G HN 0.499 nan 8.290 nan 0.000 0.522 100 K N 0.766 121.099 120.400 -0.112 0.000 2.110 100 K HA 0.633 4.955 4.320 0.003 0.000 0.263 100 K C 0.570 177.086 176.600 -0.141 0.000 0.975 100 K CA -0.722 55.500 56.287 -0.108 0.000 0.895 100 K CB 0.606 33.096 32.500 -0.016 0.000 1.060 100 K HN 0.351 nan 8.250 nan 0.000 0.448 101 H N 0.295 119.380 119.070 0.026 0.000 2.615 101 H HA 0.339 4.897 4.556 0.003 0.000 0.363 101 H C -0.465 174.878 175.328 0.024 0.000 1.148 101 H CA -0.215 55.848 56.048 0.025 0.000 1.401 101 H CB 0.989 30.765 29.762 0.023 0.000 1.461 101 H HN 0.099 nan 8.280 nan 0.000 0.588 102 V N 2.582 122.581 119.914 0.142 0.000 2.760 102 V HA 0.193 4.314 4.120 0.003 0.000 0.309 102 V C -0.350 175.774 176.094 0.051 0.000 1.077 102 V CA -0.777 61.570 62.300 0.077 0.000 0.910 102 V CB 2.443 34.302 31.823 0.060 0.000 1.008 102 V HN 0.419 nan 8.190 nan 0.000 0.424 103 V N 4.849 124.775 119.914 0.021 0.000 2.444 103 V HA 0.547 4.668 4.120 0.003 0.000 0.294 103 V C -0.446 175.594 176.094 -0.090 0.000 1.022 103 V CA -0.512 61.791 62.300 0.004 0.000 0.850 103 V CB 2.131 33.985 31.823 0.052 0.000 0.992 103 V HN 0.640 nan 8.190 nan 0.000 0.426 104 V N 3.693 123.538 119.914 -0.116 0.000 2.459 104 V HA 0.434 4.555 4.120 0.003 0.000 0.295 104 V C -0.025 175.957 176.094 -0.187 0.000 1.029 104 V CA -0.782 61.410 62.300 -0.180 0.000 0.874 104 V CB 1.844 33.622 31.823 -0.076 0.000 0.985 104 V HN 0.765 nan 8.190 nan 0.000 0.438 105 D N 2.955 123.196 120.400 -0.265 0.000 2.362 105 D HA 0.190 4.832 4.640 0.003 0.000 0.242 105 D C 0.179 176.480 176.300 0.001 0.000 1.132 105 D CA -0.139 53.814 54.000 -0.080 0.000 0.907 105 D CB 0.974 41.761 40.800 -0.022 0.000 1.195 105 D HN 0.439 nan 8.370 nan 0.000 0.429 106 K N 2.726 123.133 120.400 0.012 0.000 2.382 106 K HA 0.159 4.481 4.320 0.003 0.000 0.275 106 K C -1.946 174.749 176.600 0.159 0.000 1.009 106 K CA -0.992 55.293 56.287 -0.004 0.000 0.970 106 K CB 0.391 32.790 32.500 -0.168 0.000 0.934 106 K HN 0.301 nan 8.250 nan 0.000 0.479 107 P HA -0.045 nan 4.420 nan 0.000 0.279 107 P C 0.354 177.867 177.300 0.355 0.000 1.239 107 P CA -0.401 62.779 63.100 0.134 0.000 0.789 107 P CB 0.573 32.358 31.700 0.143 0.000 0.933 108 F N 2.734 122.726 119.950 0.069 0.000 2.043 108 F HA -0.157 4.372 4.527 0.003 0.000 0.297 108 F C 0.997 176.885 175.800 0.147 0.000 1.118 108 F CA 2.434 60.483 58.000 0.082 0.000 1.202 108 F CB -0.813 38.221 39.000 0.056 0.000 0.965 108 F HN 0.494 nan 8.300 nan 0.000 0.482 109 T N -3.224 111.437 114.554 0.177 0.000 2.731 109 T HA 0.445 4.796 4.350 0.003 0.000 0.300 109 T C 0.075 174.822 174.700 0.079 0.000 1.283 109 T CA -0.555 61.567 62.100 0.038 0.000 1.005 109 T CB 1.312 70.060 68.868 -0.199 0.000 1.420 109 T HN 0.048 nan 8.240 nan 0.000 0.503 110 L N 0.332 121.584 121.223 0.048 0.000 2.769 110 L HA 0.466 4.807 4.340 0.003 0.000 0.240 110 L C 0.512 177.402 176.870 0.035 0.000 1.163 110 L CA -0.019 54.867 54.840 0.076 0.000 0.962 110 L CB -0.037 42.037 42.059 0.025 0.000 1.258 110 L HN 0.746 nan 8.230 nan 0.000 0.513 114 E N 0.652 120.801 120.200 -0.086 0.000 2.085 114 E HA -0.150 4.202 4.350 0.003 0.000 0.194 114 E C 1.676 178.160 176.600 -0.193 0.000 0.994 114 E CA 1.413 57.747 56.400 -0.109 0.000 0.801 114 E CB -0.075 29.562 29.700 -0.106 0.000 0.743 114 E HN 0.473 nan 8.360 nan 0.000 0.453 115 A N 1.461 124.095 122.820 -0.310 0.000 1.883 115 A HA -0.228 4.093 4.320 0.003 0.000 0.217 115 A C 2.055 179.507 177.584 -0.220 0.000 1.186 115 A CA 1.483 53.183 52.037 -0.563 0.000 0.624 115 A CB -0.468 18.172 19.000 -0.600 0.000 0.822 115 A HN 0.103 nan 8.150 nan 0.000 0.444 116 R N -0.457 119.984 120.500 -0.098 0.000 2.105 116 R HA -0.152 4.190 4.340 0.003 0.000 0.239 116 R C 2.100 178.400 176.300 0.000 0.000 1.135 116 R CA 1.606 57.699 56.100 -0.013 0.000 0.967 116 R CB -0.337 29.960 30.300 -0.006 0.000 0.861 116 R HN 0.705 nan 8.270 nan 0.000 0.442 117 E N 0.613 120.798 120.200 -0.025 0.000 2.072 117 E HA -0.139 4.212 4.350 0.003 0.000 0.191 117 E C 2.082 178.692 176.600 0.017 0.000 0.985 117 E CA 0.879 57.276 56.400 -0.006 0.000 0.801 117 E CB -0.035 29.655 29.700 -0.017 0.000 0.750 117 E HN 0.276 nan 8.360 nan 0.000 0.452 118 L N 0.716 121.945 121.223 0.011 0.000 2.046 118 L HA -0.185 4.157 4.340 0.003 0.000 0.208 118 L C 2.444 179.397 176.870 0.138 0.000 1.077 118 L CA 0.905 55.794 54.840 0.082 0.000 0.747 118 L CB -0.379 41.752 42.059 0.119 0.000 0.896 118 L HN 0.182 nan 8.230 nan 0.000 0.432 119 I N -0.029 120.638 120.570 0.161 0.000 2.208 119 I HA -0.316 3.855 4.170 0.003 0.000 0.245 119 I C 2.815 178.991 176.117 0.099 0.000 1.097 119 I CA 1.302 62.700 61.300 0.163 0.000 1.363 119 I CB -0.482 37.616 38.000 0.163 0.000 1.051 119 I HN 0.222 nan 8.210 nan 0.000 0.413 120 A N 0.678 123.541 122.820 0.071 0.000 1.873 120 A HA -0.207 4.114 4.320 0.003 0.000 0.215 120 A C 2.245 179.856 177.584 0.046 0.000 1.186 120 A CA 1.442 53.509 52.037 0.050 0.000 0.616 120 A CB -0.829 18.193 19.000 0.035 0.000 0.823 120 A HN 0.365 nan 8.150 nan 0.000 0.442 121 L N -0.013 121.238 121.223 0.047 0.000 2.012 121 L HA -0.122 4.219 4.340 0.003 0.000 0.210 121 L C 2.693 179.588 176.870 0.042 0.000 1.073 121 L CA 2.349 57.212 54.840 0.039 0.000 0.748 121 L CB -0.964 41.118 42.059 0.038 0.000 0.891 121 L HN 0.365 nan 8.230 nan 0.000 0.431 122 A N -0.866 121.991 122.820 0.061 0.000 1.883 122 A HA -0.266 4.055 4.320 0.003 0.000 0.217 122 A C 2.195 179.810 177.584 0.052 0.000 1.186 122 A CA 2.017 54.090 52.037 0.061 0.000 0.624 122 A CB -0.727 18.326 19.000 0.088 0.000 0.822 122 A HN 0.632 nan 8.150 nan 0.000 0.444 123 E N -0.888 119.344 120.200 0.054 0.000 2.110 123 E HA -0.212 4.139 4.350 0.003 0.000 0.193 123 E C 2.101 178.722 176.600 0.034 0.000 0.988 123 E CA 1.178 57.606 56.400 0.046 0.000 0.804 123 E CB -0.117 29.611 29.700 0.046 0.000 0.745 123 E HN 0.830 nan 8.360 nan 0.000 0.458 124 E N 0.911 121.129 120.200 0.030 0.000 2.047 124 E HA -0.182 4.170 4.350 0.003 0.000 0.191 124 E C 1.357 177.966 176.600 0.015 0.000 0.987 124 E CA 0.924 57.336 56.400 0.021 0.000 0.799 124 E CB 0.247 29.958 29.700 0.019 0.000 0.752 124 E HN -0.060 nan 8.360 nan 0.000 0.449 125 K N 0.647 121.054 120.400 0.012 0.000 2.487 125 K HA -0.007 4.314 4.320 0.003 0.000 0.192 125 K C 0.014 176.611 176.600 -0.005 0.000 1.027 125 K CA 0.262 56.547 56.287 -0.002 0.000 1.054 125 K CB 0.070 32.563 32.500 -0.012 0.000 0.824 125 K HN 0.292 nan 8.250 nan 0.000 0.510 126 Q N 1.112 120.920 119.800 0.015 0.000 2.435 126 Q HA -0.221 4.121 4.340 0.003 0.000 0.312 126 Q C -0.419 175.601 176.000 0.034 0.000 1.333 126 Q CA 0.796 56.616 55.803 0.029 0.000 0.883 126 Q CB -0.762 27.992 28.738 0.027 0.000 1.170 126 Q HN 0.109 nan 8.270 nan 0.000 0.443 127 R N 0.287 120.805 120.500 0.030 0.000 2.873 127 R HA 0.578 4.919 4.340 0.003 0.000 0.264 127 R C -0.208 176.202 176.300 0.183 0.000 1.026 127 R CA -1.191 54.928 56.100 0.031 0.000 1.002 127 R CB 0.970 31.196 30.300 -0.122 0.000 1.174 127 R HN 0.324 nan 8.270 nan 0.000 0.488 128 L N 1.952 123.431 121.223 0.428 0.000 2.305 128 L HA 0.431 4.773 4.340 0.003 0.000 0.281 128 L C -0.976 175.986 176.870 0.153 0.000 1.085 128 L CA -0.714 54.259 54.840 0.221 0.000 0.813 128 L CB 0.665 42.791 42.059 0.111 0.000 1.157 128 L HN 0.404 nan 8.230 nan 0.000 0.436 129 L N 5.047 126.322 121.223 0.088 0.000 2.381 129 L HA 0.682 5.023 4.340 0.003 0.000 0.274 129 L C -0.811 176.059 176.870 -0.001 0.000 0.988 129 L CA 0.354 55.229 54.840 0.058 0.000 0.824 129 L CB 1.881 43.993 42.059 0.088 0.000 1.263 129 L HN 0.684 nan 8.230 nan 0.000 0.410 130 S N 3.053 118.733 115.700 -0.034 0.000 2.607 130 S HA 0.906 5.378 4.470 0.003 0.000 0.273 130 S C -1.630 172.904 174.600 -0.110 0.000 1.148 130 S CA -0.469 57.706 58.200 -0.041 0.000 0.833 130 S CB 1.717 64.953 63.200 0.060 0.000 1.130 130 S HN 0.494 nan 8.310 nan 0.000 0.470 131 V N 2.649 122.505 119.914 -0.097 0.000 2.769 131 V HA 0.528 4.650 4.120 0.003 0.000 0.312 131 V C -0.615 175.421 176.094 -0.096 0.000 1.061 131 V CA -0.696 61.480 62.300 -0.207 0.000 0.931 131 V CB 1.626 33.201 31.823 -0.412 0.000 1.010 131 V HN 0.886 nan 8.190 nan 0.000 0.433 132 F N 4.556 124.245 119.950 -0.436 0.000 2.677 132 F HA 0.241 4.769 4.527 0.002 0.000 0.358 132 F C 0.795 176.240 175.800 -0.591 0.000 1.266 132 F CA -0.228 57.374 58.000 -0.663 0.000 1.262 132 F CB -0.727 38.004 39.000 -0.449 0.000 1.684 132 F HN 0.491 nan 8.300 nan 0.000 0.671 133 H N 4.440 123.268 119.070 -0.404 0.000 2.820 133 H HA 0.103 4.660 4.556 0.003 0.000 0.248 133 H C 1.136 176.251 175.328 -0.355 0.000 1.714 133 H CA -0.068 55.784 56.048 -0.327 0.000 1.334 133 H CB 0.001 29.672 29.762 -0.152 0.000 1.693 133 H HN 0.520 nan 8.280 nan 0.000 0.548 134 N N 1.454 119.748 118.700 -0.676 0.000 2.461 134 N HA -0.080 4.661 4.740 0.003 0.000 0.188 134 N C 0.903 176.382 175.510 -0.052 0.000 1.134 134 N CA -0.018 52.726 53.050 -0.510 0.000 0.878 134 N CB 0.279 37.995 38.487 -1.286 0.000 0.972 134 N HN 0.190 nan 8.380 nan 0.000 0.456 135 R N 0.623 121.049 120.500 -0.123 0.000 2.317 135 R HA 0.208 4.549 4.340 0.003 0.000 0.208 135 R C 1.209 177.376 176.300 -0.222 0.000 0.914 135 R CA -0.090 55.959 56.100 -0.085 0.000 1.060 135 R CB -0.190 30.070 30.300 -0.067 0.000 1.015 135 R HN 0.357 nan 8.270 nan 0.000 0.498 136 R N -0.434 119.798 120.500 -0.447 0.000 2.316 136 R HA 0.016 4.358 4.340 0.003 0.000 0.202 136 R C 0.523 176.350 176.300 -0.788 0.000 1.029 136 R CA 0.633 56.191 56.100 -0.903 0.000 1.018 136 R CB 0.194 29.626 30.300 -1.446 0.000 0.888 136 R HN 0.248 nan 8.270 nan 0.000 0.471 137 W N 0.915 122.294 121.300 0.132 0.000 2.599 137 W HA 0.234 4.895 4.660 0.003 0.000 0.396 137 W C -0.680 175.919 176.519 0.133 0.000 0.944 137 W CA -1.025 56.413 57.345 0.155 0.000 2.042 137 W CB 0.265 29.805 29.460 0.133 0.000 1.184 137 W HN -0.099 nan 8.180 nan 0.000 0.604 138 D N 0.305 120.859 120.400 0.257 0.000 2.372 138 D HA 0.001 4.642 4.640 0.003 0.000 0.243 138 D C 1.666 178.080 176.300 0.192 0.000 1.121 138 D CA 0.501 54.622 54.000 0.202 0.000 0.898 138 D CB 1.580 42.502 40.800 0.203 0.000 1.202 138 D HN -0.120 nan 8.370 nan 0.000 0.428 139 S N 1.736 117.506 115.700 0.116 0.000 2.359 139 S HA -0.275 4.197 4.470 0.003 0.000 0.224 139 S C 1.306 175.972 174.600 0.110 0.000 1.035 139 S CA 1.621 59.872 58.200 0.085 0.000 1.018 139 S CB -0.356 62.865 63.200 0.035 0.000 0.876 139 S HN 0.584 nan 8.310 nan 0.000 0.448 140 D N 0.729 121.239 120.400 0.184 0.000 2.097 140 D HA -0.210 4.432 4.640 0.003 0.000 0.195 140 D C 1.813 178.243 176.300 0.217 0.000 0.989 140 D CA 1.477 55.635 54.000 0.264 0.000 0.827 140 D CB -1.042 40.014 40.800 0.428 0.000 0.966 140 D HN 0.555 nan 8.370 nan 0.000 0.456 141 Y N 1.228 121.627 120.300 0.164 0.000 2.145 141 Y HA -0.074 4.477 4.550 0.002 0.000 0.286 141 Y C 2.128 177.938 175.900 -0.150 0.000 1.145 141 Y CA 1.331 59.388 58.100 -0.071 0.000 1.148 141 Y CB -0.417 38.081 38.460 0.065 0.000 0.981 141 Y HN -0.044 nan 8.280 nan 0.000 0.507 142 L N -0.432 120.696 121.223 -0.158 0.000 2.083 142 L HA -0.175 4.166 4.340 0.003 0.000 0.209 142 L C 2.722 179.454 176.870 -0.231 0.000 1.083 142 L CA 1.345 56.039 54.840 -0.244 0.000 0.752 142 L CB -1.244 40.791 42.059 -0.040 0.000 0.899 142 L HN 0.414 nan 8.230 nan 0.000 0.433 143 G N 0.157 108.871 108.800 -0.143 0.000 2.402 143 G HA2 -0.196 3.765 3.960 0.003 0.000 0.216 143 G HA3 -0.196 3.765 3.960 0.003 0.000 0.216 143 G C 1.532 176.321 174.900 -0.184 0.000 1.162 143 G CA 0.343 45.371 45.100 -0.121 0.000 0.777 143 G HN 0.131 nan 8.290 nan 0.000 0.539 144 I N 0.764 121.168 120.570 -0.277 0.000 2.226 144 I HA -0.086 4.086 4.170 0.003 0.000 0.245 144 I C 2.652 178.578 176.117 -0.318 0.000 1.100 144 I CA 1.065 62.172 61.300 -0.322 0.000 1.374 144 I CB -0.871 36.785 38.000 -0.573 0.000 1.057 144 I HN 0.206 nan 8.210 nan 0.000 0.413 145 R N 0.696 120.912 120.500 -0.474 0.000 2.096 145 R HA -0.231 4.111 4.340 0.003 0.000 0.235 145 R C 2.316 178.445 176.300 -0.284 0.000 1.127 145 R CA 1.696 57.520 56.100 -0.461 0.000 0.968 145 R CB -0.182 29.711 30.300 -0.679 0.000 0.861 145 R HN 0.445 nan 8.270 nan 0.000 0.440 146 Q N 0.103 119.759 119.800 -0.239 0.000 2.030 146 Q HA -0.158 4.183 4.340 0.003 0.000 0.204 146 Q C 1.966 177.897 176.000 -0.115 0.000 0.986 146 Q CA 2.287 58.000 55.803 -0.151 0.000 0.843 146 Q CB -0.035 28.632 28.738 -0.119 0.000 0.904 146 Q HN 0.264 nan 8.270 nan 0.000 0.420 147 V N 1.113 120.961 119.914 -0.110 0.000 2.332 147 V HA -0.299 3.823 4.120 0.003 0.000 0.248 147 V C 2.361 178.417 176.094 -0.062 0.000 1.055 147 V CA 1.852 64.109 62.300 -0.072 0.000 1.038 147 V CB -0.558 31.223 31.823 -0.069 0.000 0.651 147 V HN 0.408 nan 8.190 nan 0.000 0.450 148 I N -0.070 120.449 120.570 -0.084 0.000 2.142 148 I HA -0.258 3.914 4.170 0.003 0.000 0.240 148 I C 2.577 178.651 176.117 -0.072 0.000 1.078 148 I CA 1.843 63.104 61.300 -0.064 0.000 1.343 148 I CB -0.479 37.470 38.000 -0.084 0.000 1.046 148 I HN 0.373 nan 8.210 nan 0.000 0.405 149 E N 0.627 120.763 120.200 -0.105 0.000 2.204 149 E HA -0.269 4.083 4.350 0.003 0.000 0.195 149 E C 1.989 178.549 176.600 -0.067 0.000 0.990 149 E CA 1.124 57.465 56.400 -0.097 0.000 0.821 149 E CB -0.176 29.451 29.700 -0.122 0.000 0.750 149 E HN 0.674 nan 8.360 nan 0.000 0.477 150 Q N -0.303 119.463 119.800 -0.056 0.000 2.472 150 Q HA 0.049 4.391 4.340 0.003 0.000 0.208 150 Q C 1.259 177.245 176.000 -0.023 0.000 0.958 150 Q CA 0.740 56.521 55.803 -0.037 0.000 0.932 150 Q CB 0.282 29.002 28.738 -0.029 0.000 1.007 150 Q HN 0.222 nan 8.270 nan 0.000 0.508 151 G N 0.440 109.226 108.800 -0.023 0.000 2.159 151 G HA2 -0.301 3.660 3.960 0.003 0.000 0.256 151 G HA3 -0.301 3.660 3.960 0.003 0.000 0.256 151 G C 0.734 175.637 174.900 0.006 0.000 0.977 151 G CA 0.516 45.610 45.100 -0.010 0.000 0.652 151 G HN 0.365 nan 8.290 nan 0.000 0.531 152 T N 0.574 115.134 114.554 0.009 0.000 2.849 152 T HA -0.026 4.326 4.350 0.003 0.000 0.270 152 T C 2.256 176.979 174.700 0.038 0.000 1.066 152 T CA 1.453 63.571 62.100 0.030 0.000 1.130 152 T CB -0.106 68.783 68.868 0.035 0.000 0.864 152 T HN 0.465 nan 8.240 nan 0.000 0.481 153 L N -0.210 121.032 121.223 0.031 0.000 2.585 153 L HA 0.327 4.669 4.340 0.003 0.000 0.226 153 L C 1.700 178.596 176.870 0.042 0.000 1.113 153 L CA -0.040 54.828 54.840 0.045 0.000 0.876 153 L CB -0.824 41.264 42.059 0.049 0.000 1.072 153 L HN 0.427 nan 8.230 nan 0.000 0.468 154 G N 0.917 109.734 108.800 0.028 0.000 2.539 154 G HA2 -0.268 3.693 3.960 0.003 0.000 0.256 154 G HA3 -0.268 3.693 3.960 0.003 0.000 0.256 154 G C 0.031 174.942 174.900 0.019 0.000 1.233 154 G CA -0.274 44.840 45.100 0.023 0.000 0.936 154 G HN 0.454 nan 8.290 nan 0.000 0.571 155 A N -0.572 122.258 122.820 0.017 0.000 2.409 155 A HA 0.595 4.916 4.320 0.003 0.000 0.267 155 A C 0.711 178.297 177.584 0.002 0.000 1.127 155 A CA 0.429 52.469 52.037 0.005 0.000 0.795 155 A CB 0.545 19.550 19.000 0.009 0.000 1.061 155 A HN 1.812 nan 8.150 nan 0.000 0.502 156 V N 4.250 124.143 119.914 -0.036 0.000 2.585 156 V HA 0.080 4.202 4.120 0.003 0.000 0.296 156 V C 0.877 176.922 176.094 -0.082 0.000 1.035 156 V CA 0.388 62.661 62.300 -0.046 0.000 1.084 156 V CB 0.822 32.602 31.823 -0.071 0.000 0.953 156 V HN 1.003 nan 8.190 nan 0.000 0.483 157 K N 1.977 122.415 120.400 0.062 0.000 2.436 157 K HA 0.194 4.515 4.320 0.003 0.000 0.198 157 K C 0.341 177.086 176.600 0.242 0.000 1.174 157 K CA 0.276 56.648 56.287 0.141 0.000 0.951 157 K CB 0.476 33.061 32.500 0.142 0.000 1.040 157 K HN 0.734 nan 8.250 nan 0.000 0.536 158 H N -0.386 118.778 119.070 0.156 0.000 3.018 158 H HA 0.273 4.830 4.556 0.002 0.000 0.334 158 H C -1.892 173.550 175.328 0.190 0.000 0.983 158 H CA -0.743 55.422 56.048 0.195 0.000 1.363 158 H CB 0.529 30.450 29.762 0.264 0.000 1.668 158 H HN -0.093 nan 8.280 nan 0.000 0.513 159 F N 4.894 124.851 119.950 0.012 0.000 2.427 159 F HA 0.349 4.877 4.527 0.002 0.000 0.348 159 F C -0.682 175.182 175.800 0.106 0.000 1.125 159 F CA -0.509 57.564 58.000 0.122 0.000 0.989 159 F CB 1.066 40.159 39.000 0.154 0.000 1.165 159 F HN 0.559 nan 8.300 nan 0.000 0.442 160 E N 4.259 124.362 120.200 -0.160 0.000 2.187 160 E HA 0.460 4.811 4.350 0.003 0.000 0.268 160 E C -1.579 174.984 176.600 -0.062 0.000 0.896 160 E CA -0.647 55.757 56.400 0.006 0.000 0.766 160 E CB 1.726 31.569 29.700 0.239 0.000 1.142 160 E HN 0.519 nan 8.360 nan 0.000 0.408 161 S N 3.946 119.688 115.700 0.070 0.000 2.647 161 S HA 0.380 4.852 4.470 0.003 0.000 0.300 161 S C -1.462 173.158 174.600 0.033 0.000 1.129 161 S CA -0.586 57.598 58.200 -0.025 0.000 1.029 161 S CB 0.588 63.882 63.200 0.157 0.000 1.007 161 S HN 0.577 nan 8.310 nan 0.000 0.484 162 H N 2.780 121.734 119.070 -0.194 0.000 2.569 162 H HA 0.454 5.011 4.556 0.002 0.000 0.357 162 H C -1.527 173.821 175.328 0.034 0.000 1.153 162 H CA -0.653 55.380 56.048 -0.026 0.000 1.193 162 H CB 1.811 31.557 29.762 -0.027 0.000 1.602 162 H HN 0.592 nan 8.280 nan 0.000 0.523 163 F N 3.051 123.071 119.950 0.118 0.000 2.646 163 F HA 0.244 4.773 4.527 0.002 0.000 0.364 163 F C -1.405 174.480 175.800 0.142 0.000 1.137 163 F CA -0.657 57.414 58.000 0.119 0.000 1.085 163 F CB 0.548 39.638 39.000 0.150 0.000 1.331 163 F HN 0.388 nan 8.300 nan 0.000 0.472 164 D N 4.270 124.456 120.400 -0.357 0.000 2.481 164 D HA 0.798 5.439 4.640 0.003 0.000 0.244 164 D C -0.275 175.833 176.300 -0.321 0.000 1.057 164 D CA -0.249 53.634 54.000 -0.195 0.000 0.848 164 D CB 1.938 42.777 40.800 0.065 0.000 1.388 164 D HN 0.748 nan 8.370 nan 0.000 0.475 165 R N 0.388 120.804 120.500 -0.140 0.000 2.739 165 R HA 0.632 4.974 4.340 0.003 0.000 0.271 165 R C -1.772 174.610 176.300 0.137 0.000 1.010 165 R CA -0.875 55.195 56.100 -0.050 0.000 0.897 165 R CB 1.021 31.265 30.300 -0.093 0.000 1.236 165 R HN 0.417 nan 8.270 nan 0.000 0.466 166 F N 1.612 121.556 119.950 -0.011 0.000 2.347 166 F HA 0.690 5.218 4.527 0.002 0.000 0.366 166 F C 0.530 176.345 175.800 0.024 0.000 1.107 166 F CA -0.857 57.153 58.000 0.017 0.000 1.058 166 F CB 1.406 40.414 39.000 0.012 0.000 1.236 166 F HN 0.915 nan 8.300 nan 0.000 0.456 167 R N 6.668 126.954 120.500 -0.357 0.000 2.687 167 R HA 0.351 4.693 4.340 0.003 0.000 0.264 167 R C -2.440 173.640 176.300 -0.367 0.000 1.715 167 R CA -0.793 55.122 56.100 -0.310 0.000 1.633 167 R CB -1.116 29.123 30.300 -0.101 0.000 1.353 167 R HN 0.488 nan 8.270 nan 0.000 0.653 168 P HA -0.068 nan 4.420 nan 0.000 0.217 168 P C 0.605 177.790 177.300 -0.191 0.000 1.150 168 P CA 2.027 64.889 63.100 -0.395 0.000 0.832 168 P CB 0.350 31.760 31.700 -0.483 0.000 0.787 183 G N 1.263 110.118 108.800 0.092 0.000 2.592 183 G HA2 0.089 4.051 3.960 0.003 0.000 0.685 183 G HA3 0.089 4.051 3.960 0.003 0.000 0.685 183 G C -0.094 174.915 174.900 0.181 0.000 1.278 183 G CA -0.206 44.980 45.100 0.143 0.000 0.822 183 G HN 0.804 nan 8.290 nan 0.000 0.652 184 L N 1.282 122.615 121.223 0.184 0.000 2.027 184 L HA 0.173 4.514 4.340 0.003 0.000 0.206 184 L C 2.413 179.405 176.870 0.204 0.000 1.074 184 L CA 2.586 57.533 54.840 0.177 0.000 0.745 184 L CB -0.643 41.534 42.059 0.196 0.000 0.898 184 L HN 0.797 nan 8.230 nan 0.000 0.433 185 W N -0.733 120.604 121.300 0.062 0.000 2.333 185 W HA -0.345 4.316 4.660 0.003 0.000 0.316 185 W C 2.345 178.902 176.519 0.063 0.000 1.215 185 W CA 1.642 59.009 57.345 0.036 0.000 1.278 185 W CB -0.487 29.001 29.460 0.046 0.000 1.154 185 W HN 0.286 nan 8.180 nan 0.000 0.486 186 F N 2.313 122.214 119.950 -0.082 0.000 2.126 186 F HA -0.269 4.259 4.527 0.002 0.000 0.299 186 F C 2.068 177.742 175.800 -0.210 0.000 1.096 186 F CA 2.508 60.393 58.000 -0.192 0.000 1.255 186 F CB -0.722 38.250 39.000 -0.046 0.000 0.997 186 F HN -0.183 nan 8.300 nan 0.000 0.479 187 D N -0.119 120.250 120.400 -0.051 0.000 2.103 187 D HA -0.071 4.571 4.640 0.003 0.000 0.199 187 D C 2.053 178.199 176.300 -0.257 0.000 0.978 187 D CA 1.459 55.376 54.000 -0.138 0.000 0.829 187 D CB -0.283 40.495 40.800 -0.036 0.000 0.981 187 D HN 0.303 nan 8.370 nan 0.000 0.464 188 L N -0.115 120.955 121.223 -0.256 0.000 2.664 188 L HA 0.289 4.630 4.340 0.003 0.000 0.233 188 L C 2.236 178.941 176.870 -0.275 0.000 1.113 188 L CA 0.103 54.789 54.840 -0.257 0.000 0.896 188 L CB 0.339 42.138 42.059 -0.434 0.000 1.163 188 L HN -0.023 nan 8.230 nan 0.000 0.497 189 G N 1.046 109.500 108.800 -0.576 0.000 2.440 189 G HA2 -0.172 3.790 3.960 0.003 0.000 0.218 189 G HA3 -0.172 3.790 3.960 0.003 0.000 0.218 189 G C -0.722 173.741 174.900 -0.729 0.000 1.154 189 G CA 0.731 45.177 45.100 -1.089 0.000 0.767 189 G HN 0.257 nan 8.290 nan 0.000 0.552 190 P HA -0.210 nan 4.420 nan 0.000 0.215 190 P C 1.817 179.015 177.300 -0.170 0.000 1.163 190 P CA 1.801 64.722 63.100 -0.298 0.000 0.894 190 P CB -0.252 31.307 31.700 -0.236 0.000 0.791 191 H N -0.517 118.422 119.070 -0.218 0.000 2.423 191 H HA -0.024 4.534 4.556 0.003 0.000 0.297 191 H C 1.821 177.061 175.328 -0.146 0.000 1.075 191 H CA 1.128 57.073 56.048 -0.171 0.000 1.342 191 H CB -1.246 28.405 29.762 -0.185 0.000 1.395 191 H HN 0.128 nan 8.280 nan 0.000 0.530 192 L N 0.321 121.059 121.223 -0.810 0.000 2.056 192 L HA -0.114 4.228 4.340 0.003 0.000 0.207 192 L C 2.949 179.723 176.870 -0.160 0.000 1.078 192 L CA 1.113 55.671 54.840 -0.471 0.000 0.749 192 L CB -0.362 41.490 42.059 -0.346 0.000 0.901 192 L HN 0.177 nan 8.230 nan 0.000 0.433 193 I N 0.047 120.510 120.570 -0.178 0.000 2.142 193 I HA -0.308 3.864 4.170 0.003 0.000 0.240 193 I C 2.277 178.314 176.117 -0.133 0.000 1.078 193 I CA 1.594 62.841 61.300 -0.089 0.000 1.343 193 I CB -0.390 37.543 38.000 -0.112 0.000 1.046 193 I HN 0.278 nan 8.210 nan 0.000 0.405 194 D N 0.748 121.011 120.400 -0.229 0.000 2.116 194 D HA -0.255 4.386 4.640 0.003 0.000 0.193 194 D C 2.231 178.352 176.300 -0.298 0.000 0.998 194 D CA 1.727 55.526 54.000 -0.335 0.000 0.836 194 D CB -0.006 40.492 40.800 -0.502 0.000 0.951 194 D HN 0.341 nan 8.370 nan 0.000 0.449 195 Q N -0.383 119.240 119.800 -0.296 0.000 2.124 195 Q HA -0.101 4.241 4.340 0.003 0.000 0.202 195 Q C 2.291 178.199 176.000 -0.153 0.000 0.977 195 Q CA 1.362 56.948 55.803 -0.361 0.000 0.850 195 Q CB -0.189 28.346 28.738 -0.338 0.000 0.901 195 Q HN 0.382 nan 8.270 nan 0.000 0.429 196 A N 1.010 123.789 122.820 -0.068 0.000 1.898 196 A HA -0.132 4.190 4.320 0.003 0.000 0.216 196 A C 2.077 179.623 177.584 -0.064 0.000 1.181 196 A CA 0.994 52.997 52.037 -0.056 0.000 0.620 196 A CB -0.605 18.484 19.000 0.147 0.000 0.819 196 A HN 0.265 nan 8.150 nan 0.000 0.442 197 L N -0.848 120.339 121.223 -0.060 0.000 2.093 197 L HA -0.204 4.137 4.340 0.003 0.000 0.208 197 L C 2.857 179.620 176.870 -0.179 0.000 1.085 197 L CA 1.099 55.892 54.840 -0.077 0.000 0.755 197 L CB -0.672 41.336 42.059 -0.085 0.000 0.904 197 L HN 0.399 nan 8.230 nan 0.000 0.435 198 Q N 0.153 119.850 119.800 -0.172 0.000 2.084 198 Q HA -0.154 4.188 4.340 0.003 0.000 0.202 198 Q C 2.344 178.277 176.000 -0.112 0.000 0.978 198 Q CA 1.514 57.252 55.803 -0.108 0.000 0.844 198 Q CB -0.197 28.477 28.738 -0.107 0.000 0.898 198 Q HN 0.552 nan 8.270 nan 0.000 0.426 199 L N -1.583 119.420 121.223 -0.366 0.000 2.131 199 L HA -0.043 4.299 4.340 0.003 0.000 0.206 199 L C 1.487 177.880 176.870 -0.795 0.000 1.087 199 L CA 0.882 55.278 54.840 -0.740 0.000 0.767 199 L CB -0.102 41.079 42.059 -1.464 0.000 0.917 199 L HN 0.121 nan 8.230 nan 0.000 0.441 200 F N -1.077 118.702 119.950 -0.285 0.000 2.728 200 F HA 0.434 4.963 4.527 0.003 0.000 0.314 200 F C 1.357 176.887 175.800 -0.449 0.000 1.094 200 F CA 0.092 57.874 58.000 -0.363 0.000 1.217 200 F CB 0.388 39.021 39.000 -0.611 0.000 1.056 200 F HN 0.075 nan 8.300 nan 0.000 0.577 201 G N 1.593 110.028 108.800 -0.609 0.000 2.681 201 G HA2 -0.239 3.722 3.960 0.003 0.000 0.220 201 G HA3 -0.239 3.722 3.960 0.003 0.000 0.220 201 G C -0.601 174.326 174.900 0.046 0.000 1.353 201 G CA -0.969 43.850 45.100 -0.469 0.000 0.872 201 G HN 0.100 nan 8.290 nan 0.000 0.557 202 L N 2.459 123.708 121.223 0.044 0.000 2.416 202 L HA 0.356 4.697 4.340 0.003 0.000 0.272 202 L C -1.006 175.816 176.870 -0.081 0.000 1.161 202 L CA -1.355 53.496 54.840 0.019 0.000 0.845 202 L CB 0.616 42.664 42.059 -0.019 0.000 1.119 202 L HN 0.554 nan 8.230 nan 0.000 0.464 203 P HA 0.141 nan 4.420 nan 0.000 0.278 203 P C -0.543 176.466 177.300 -0.485 0.000 1.266 203 P CA -0.516 61.966 63.100 -1.029 0.000 0.807 203 P CB 1.071 32.215 31.700 -0.927 0.000 1.094 204 Q N -0.335 119.194 119.800 -0.452 0.000 2.163 204 Q HA 0.060 4.402 4.340 0.003 0.000 0.198 204 Q C 0.725 176.616 176.000 -0.182 0.000 0.954 204 Q CA 0.943 56.609 55.803 -0.228 0.000 0.851 204 Q CB 0.072 28.708 28.738 -0.170 0.000 0.928 204 Q HN 0.638 nan 8.270 nan 0.000 0.459 205 S N -1.344 114.227 115.700 -0.214 0.000 2.625 205 S HA 0.651 5.123 4.470 0.003 0.000 0.271 205 S C -0.987 173.521 174.600 -0.153 0.000 1.161 205 S CA -1.010 57.103 58.200 -0.145 0.000 0.820 205 S CB 2.005 65.142 63.200 -0.106 0.000 1.137 205 S HN -0.082 nan 8.310 nan 0.000 0.470 206 V N 1.277 121.130 119.914 -0.103 0.000 2.638 206 V HA 0.625 4.747 4.120 0.003 0.000 0.306 206 V C -0.817 175.228 176.094 -0.081 0.000 1.052 206 V CA -0.483 61.762 62.300 -0.091 0.000 0.885 206 V CB 1.528 33.318 31.823 -0.054 0.000 0.999 206 V HN 0.978 nan 8.190 nan 0.000 0.424 207 Q N 2.447 122.190 119.800 -0.094 0.000 2.333 207 Q HA 0.716 5.057 4.340 0.003 0.000 0.268 207 Q C -0.383 175.541 176.000 -0.126 0.000 1.007 207 Q CA -0.417 55.336 55.803 -0.083 0.000 0.810 207 Q CB 1.966 30.669 28.738 -0.058 0.000 1.264 207 Q HN 0.981 nan 8.270 nan 0.000 0.452 208 G N 2.630 111.351 108.800 -0.132 0.000 2.482 208 G HA2 0.409 4.370 3.960 0.003 0.000 0.317 208 G HA3 0.409 4.370 3.960 0.003 0.000 0.317 208 G C -1.367 173.461 174.900 -0.120 0.000 1.241 208 G CA -0.481 44.490 45.100 -0.215 0.000 0.967 208 G HN 0.578 nan 8.290 nan 0.000 0.482 209 N N 1.051 119.687 118.700 -0.107 0.000 2.519 209 N HA 0.417 5.159 4.740 0.003 0.000 0.286 209 N C -1.258 174.311 175.510 0.099 0.000 1.079 209 N CA -0.349 52.745 53.050 0.074 0.000 0.878 209 N CB 1.506 40.149 38.487 0.260 0.000 1.375 209 N HN 0.393 nan 8.380 nan 0.000 0.514 210 I N 1.764 122.387 120.570 0.088 0.000 2.608 210 I HA 0.782 4.953 4.170 0.003 0.000 0.295 210 I C -0.208 176.020 176.117 0.185 0.000 1.049 210 I CA -0.800 60.574 61.300 0.122 0.000 1.063 210 I CB 2.035 40.022 38.000 -0.021 0.000 1.248 210 I HN 0.528 nan 8.210 nan 0.000 0.424 211 A N 3.005 125.980 122.820 0.259 0.000 2.602 211 A HA 0.838 5.159 4.320 0.003 0.000 0.290 211 A C -1.032 176.629 177.584 0.129 0.000 1.114 211 A CA -0.564 51.552 52.037 0.132 0.000 0.683 211 A CB 1.910 20.916 19.000 0.011 0.000 1.281 211 A HN 0.541 nan 8.150 nan 0.000 0.416 212 T N 2.028 116.615 114.554 0.056 0.000 2.821 212 T HA 0.504 4.856 4.350 0.003 0.000 0.307 212 T C 0.461 175.165 174.700 0.007 0.000 1.034 212 T CA -0.166 61.966 62.100 0.052 0.000 0.953 212 T CB 0.212 69.102 68.868 0.037 0.000 0.968 212 T HN 0.455 nan 8.240 nan 0.000 0.462 213 L N 1.310 122.539 121.223 0.011 0.000 2.701 213 L HA 0.344 4.686 4.340 0.003 0.000 0.238 213 L C 1.223 178.086 176.870 -0.013 0.000 1.106 213 L CA -0.170 54.648 54.840 -0.037 0.000 0.898 213 L CB 0.214 42.209 42.059 -0.107 0.000 1.188 213 L HN 0.308 nan 8.230 nan 0.000 0.508 214 R N 0.938 121.445 120.500 0.011 0.000 2.490 214 R HA 0.122 4.463 4.340 0.003 0.000 0.278 214 R C -0.490 175.806 176.300 -0.006 0.000 1.069 214 R CA -0.549 55.552 56.100 0.002 0.000 1.080 214 R CB 0.702 31.004 30.300 0.002 0.000 1.030 214 R HN -0.127 nan 8.270 nan 0.000 0.491 215 D N 0.951 121.344 120.400 -0.012 0.000 2.451 215 D HA 0.082 4.724 4.640 0.003 0.000 0.254 215 D C 1.075 177.369 176.300 -0.010 0.000 1.204 215 D CA 1.861 55.854 54.000 -0.011 0.000 0.896 215 D CB 0.449 41.242 40.800 -0.012 0.000 1.136 215 D HN 0.710 nan 8.370 nan 0.000 0.499 216 G N 2.490 111.285 108.800 -0.007 0.000 2.184 216 G HA2 -0.236 3.725 3.960 0.003 0.000 0.264 216 G HA3 -0.236 3.725 3.960 0.003 0.000 0.264 216 G C 0.564 175.463 174.900 -0.002 0.000 0.975 216 G CA 0.202 45.299 45.100 -0.005 0.000 0.642 216 G HN 0.870 nan 8.290 nan 0.000 0.536 217 A N -0.186 122.635 122.820 0.001 0.000 2.498 217 A HA 0.592 4.913 4.320 0.003 0.000 0.239 217 A C 1.278 178.870 177.584 0.012 0.000 1.068 217 A CA 1.075 53.118 52.037 0.010 0.000 0.766 217 A CB 0.351 19.363 19.000 0.020 0.000 1.003 217 A HN 0.287 nan 8.150 nan 0.000 0.497 218 E N 0.880 121.089 120.200 0.015 0.000 2.206 218 E HA 0.101 4.452 4.350 0.003 0.000 0.195 218 E C 0.677 177.290 176.600 0.022 0.000 0.935 218 E CA 0.704 57.112 56.400 0.013 0.000 0.875 218 E CB -0.108 29.597 29.700 0.008 0.000 0.841 218 E HN 0.809 nan 8.360 nan 0.000 0.477 219 I N 1.094 121.683 120.570 0.033 0.000 2.577 219 I HA 0.288 4.459 4.170 0.003 0.000 0.305 219 I C -0.064 176.098 176.117 0.075 0.000 0.986 219 I CA -1.478 59.852 61.300 0.049 0.000 1.189 219 I CB 0.852 38.882 38.000 0.050 0.000 1.355 219 I HN -0.195 nan 8.210 nan 0.000 0.476 220 N N 2.102 120.860 118.700 0.097 0.000 2.293 220 N HA -0.033 4.709 4.740 0.003 0.000 0.253 220 N C -0.371 175.231 175.510 0.153 0.000 1.248 220 N CA 0.068 53.196 53.050 0.131 0.000 0.845 220 N CB 0.263 38.843 38.487 0.154 0.000 1.073 220 N HN 0.822 nan 8.380 nan 0.000 0.464 221 D N -0.610 119.897 120.400 0.179 0.000 2.582 221 D HA 0.132 4.774 4.640 0.003 0.000 0.246 221 D C -1.287 175.184 176.300 0.284 0.000 1.334 221 D CA -0.438 53.678 54.000 0.193 0.000 0.805 221 D CB -0.650 40.237 40.800 0.146 0.000 1.087 221 D HN 0.672 nan 8.370 nan 0.000 0.499 222 W N 1.184 122.505 121.300 0.034 0.000 3.326 222 W HA 0.652 5.314 4.660 0.002 0.000 0.333 222 W C -2.061 174.418 176.519 -0.067 0.000 1.108 222 W CA -0.597 56.735 57.345 -0.023 0.000 1.245 222 W CB 1.446 30.907 29.460 0.001 0.000 1.331 222 W HN 0.051 nan 8.180 nan 0.000 0.464 223 A N 4.981 127.497 122.820 -0.507 0.000 2.381 223 A HA 0.533 4.854 4.320 0.003 0.000 0.299 223 A C -2.077 174.960 177.584 -0.911 0.000 1.049 223 A CA -0.527 51.201 52.037 -0.515 0.000 0.715 223 A CB 1.363 20.244 19.000 -0.198 0.000 1.222 223 A HN 0.682 nan 8.150 nan 0.000 0.428 224 H N 2.635 121.169 119.070 -0.893 0.000 2.860 224 H HA 0.562 5.120 4.556 0.002 0.000 0.312 224 H C -1.771 173.305 175.328 -0.420 0.000 0.995 224 H CA -0.245 55.411 56.048 -0.653 0.000 1.311 224 H CB 1.312 30.718 29.762 -0.595 0.000 1.478 224 H HN 0.400 nan 8.280 nan 0.000 0.508 225 V N 6.104 125.648 119.914 -0.618 0.000 2.540 225 V HA 0.263 4.384 4.120 0.003 0.000 0.302 225 V C -0.143 175.742 176.094 -0.348 0.000 1.035 225 V CA -0.788 61.225 62.300 -0.479 0.000 0.873 225 V CB 1.914 33.401 31.823 -0.560 0.000 0.992 225 V HN 0.444 nan 8.190 nan 0.000 0.428 226 V N 5.902 125.669 119.914 -0.246 0.000 2.459 226 V HA 0.501 4.622 4.120 0.003 0.000 0.295 226 V C -0.573 175.454 176.094 -0.112 0.000 1.029 226 V CA -0.622 61.579 62.300 -0.164 0.000 0.874 226 V CB 1.685 33.435 31.823 -0.122 0.000 0.985 226 V HN 0.579 nan 8.190 nan 0.000 0.438 227 L N 5.193 126.370 121.223 -0.077 0.000 2.280 227 L HA 0.501 4.842 4.340 0.003 0.000 0.287 227 L C 0.129 176.894 176.870 -0.175 0.000 1.023 227 L CA -0.074 54.696 54.840 -0.117 0.000 0.819 227 L CB 1.359 43.411 42.059 -0.012 0.000 1.212 227 L HN 0.557 nan 8.230 nan 0.000 0.420 228 N N 3.789 122.329 118.700 -0.266 0.000 2.434 228 N HA 0.325 5.066 4.740 0.003 0.000 0.272 228 N C -1.002 174.254 175.510 -0.423 0.000 1.040 228 N CA -0.150 52.754 53.050 -0.243 0.000 0.956 228 N CB 1.206 39.596 38.487 -0.163 0.000 1.108 228 N HN 0.362 nan 8.380 nan 0.000 0.481 229 Y N 1.018 121.129 120.300 -0.315 0.000 2.587 229 Y HA 0.321 4.873 4.550 0.003 0.000 0.337 229 Y C -1.260 174.525 175.900 -0.192 0.000 1.065 229 Y CA -1.823 56.081 58.100 -0.326 0.000 1.126 229 Y CB 1.205 39.235 38.460 -0.718 0.000 1.279 229 Y HN 0.373 nan 8.280 nan 0.000 0.489 230 P HA -0.195 nan 4.420 nan 0.000 0.216 230 P C 0.240 177.579 177.300 0.066 0.000 1.153 230 P CA 2.554 65.689 63.100 0.059 0.000 0.858 230 P CB 0.266 32.017 31.700 0.084 0.000 0.789 231 A N -2.127 120.760 122.820 0.113 0.000 2.609 231 A HA 0.242 4.563 4.320 0.003 0.000 0.286 231 A C 0.218 177.905 177.584 0.172 0.000 1.138 231 A CA -0.194 51.914 52.037 0.120 0.000 0.960 231 A CB -0.369 18.700 19.000 0.114 0.000 1.208 231 A HN 0.335 nan 8.150 nan 0.000 0.541 232 H N -1.999 117.071 119.070 0.000 0.000 2.932 232 H HA 0.575 5.133 4.556 0.003 0.000 0.307 232 H C -1.917 173.401 175.328 -0.017 0.000 1.391 232 H CA -0.927 55.092 56.048 -0.048 0.000 1.130 232 H CB 0.513 30.167 29.762 -0.181 0.000 1.836 232 H HN -0.115 nan 8.280 nan 0.000 0.522 233 K N 1.215 121.603 120.400 -0.020 0.000 2.316 233 K HA 0.543 4.864 4.320 0.003 0.000 0.251 233 K C -0.905 175.658 176.600 -0.062 0.000 0.934 233 K CA -1.006 55.232 56.287 -0.082 0.000 0.802 233 K CB 3.169 35.634 32.500 -0.059 0.000 1.171 233 K HN 0.394 nan 8.250 nan 0.000 0.426 234 V N 3.852 123.755 119.914 -0.019 0.000 2.495 234 V HA 0.506 4.628 4.120 0.003 0.000 0.298 234 V C -0.193 175.915 176.094 0.023 0.000 1.031 234 V CA -0.816 61.545 62.300 0.103 0.000 0.871 234 V CB 1.712 33.673 31.823 0.230 0.000 0.988 234 V HN 0.592 nan 8.190 nan 0.000 0.432 235 I N 5.902 126.481 120.570 0.016 0.000 2.418 235 I HA 0.464 4.636 4.170 0.003 0.000 0.287 235 I C -0.826 175.283 176.117 -0.013 0.000 1.008 235 I CA -0.429 60.820 61.300 -0.084 0.000 1.104 235 I CB 1.698 39.631 38.000 -0.112 0.000 1.264 235 I HN 0.320 nan 8.210 nan 0.000 0.438 236 L N 6.300 127.477 121.223 -0.076 0.000 2.313 236 L HA 0.557 4.898 4.340 0.003 0.000 0.283 236 L C -0.500 176.294 176.870 -0.126 0.000 1.013 236 L CA -0.578 54.258 54.840 -0.006 0.000 0.816 236 L CB 1.399 43.539 42.059 0.135 0.000 1.236 236 L HN 0.568 nan 8.230 nan 0.000 0.419 237 H N 3.309 122.205 119.070 -0.291 0.000 2.865 237 H HA 0.561 5.118 4.556 0.002 0.000 0.362 237 H C -1.619 173.547 175.328 -0.269 0.000 1.114 237 H CA -0.539 55.262 56.048 -0.411 0.000 1.208 237 H CB 2.258 31.615 29.762 -0.675 0.000 1.727 237 H HN 0.866 nan 8.280 nan 0.000 0.534 238 C N 2.790 121.808 119.300 -0.470 0.000 2.888 238 C HA 0.860 5.321 4.460 0.003 0.000 0.308 238 C C -0.234 174.631 174.990 -0.207 0.000 1.213 238 C CA -0.842 58.141 59.018 -0.059 0.000 1.461 238 C CB 0.949 28.831 27.740 0.237 0.000 1.934 238 C HN 0.773 nan 8.230 nan 0.000 0.474 242 V N 0.791 120.946 119.914 0.402 0.000 2.516 242 V HA 0.298 4.420 4.120 0.003 0.000 0.271 242 V C 1.004 177.169 176.094 0.118 0.000 0.992 242 V CA 0.297 62.735 62.300 0.231 0.000 0.857 242 V CB 1.524 33.447 31.823 0.168 0.000 1.047 242 V HN 0.593 nan 8.190 nan 0.000 0.455 243 A N 2.870 125.582 122.820 -0.180 0.000 1.978 243 A HA 0.466 4.788 4.320 0.003 0.000 0.220 243 A C 1.225 178.655 177.584 -0.257 0.000 1.170 243 A CA 1.661 53.318 52.037 -0.633 0.000 0.636 243 A CB -0.107 18.371 19.000 -0.869 0.000 0.810 243 A HN 1.447 nan 8.150 nan 0.000 0.448 244 G N -5.815 102.903 108.800 -0.138 0.000 2.316 244 G HA2 0.537 4.498 3.960 0.003 0.000 0.296 244 G HA3 0.537 4.498 3.960 0.003 0.000 0.296 244 G C 0.498 175.360 174.900 -0.063 0.000 1.399 244 G CA 0.572 45.618 45.100 -0.089 0.000 0.833 244 G HN 1.651 nan 8.290 nan 0.000 0.565 245 G N -1.444 107.320 108.800 -0.059 0.000 2.238 245 G HA2 0.113 4.075 3.960 0.003 0.000 0.217 245 G HA3 0.113 4.075 3.960 0.003 0.000 0.217 245 G C 0.862 175.716 174.900 -0.078 0.000 0.996 245 G CA 1.123 46.189 45.100 -0.057 0.000 0.632 245 G HN 2.328 nan 8.290 nan 0.000 0.503 246 S N -0.224 115.419 115.700 -0.095 0.000 2.693 246 S HA 0.834 5.305 4.470 0.003 0.000 0.276 246 S C -0.008 174.477 174.600 -0.192 0.000 1.192 246 S CA 0.408 58.495 58.200 -0.189 0.000 0.994 246 S CB 2.184 65.271 63.200 -0.190 0.000 1.012 246 S HN 0.794 nan 8.310 nan 0.000 0.550 247 S N 0.153 115.677 115.700 -0.294 0.000 2.536 247 S HA 0.457 4.929 4.470 0.003 0.000 0.298 247 S C 0.736 175.207 174.600 -0.215 0.000 1.083 247 S CA -0.810 57.275 58.200 -0.190 0.000 0.995 247 S CB 1.809 64.928 63.200 -0.134 0.000 1.058 247 S HN 0.799 nan 8.310 nan 0.000 0.488 248 R N 1.428 121.849 120.500 -0.133 0.000 2.091 248 R HA 0.071 4.413 4.340 0.003 0.000 0.238 248 R C -0.729 175.314 176.300 -0.428 0.000 1.136 248 R CA 1.849 57.817 56.100 -0.219 0.000 0.959 248 R CB -0.157 30.061 30.300 -0.138 0.000 0.856 248 R HN 0.532 nan 8.270 nan 0.000 0.437 249 F N -1.521 118.396 119.950 -0.054 0.000 2.578 249 F HA 0.428 4.957 4.527 0.002 0.000 0.311 249 F C -0.812 174.883 175.800 -0.175 0.000 1.094 249 F CA -0.701 57.215 58.000 -0.139 0.000 0.923 249 F CB 2.654 41.573 39.000 -0.135 0.000 1.230 249 F HN -0.304 nan 8.300 nan 0.000 0.450 250 T N 2.797 117.335 114.554 -0.026 0.000 2.965 250 T HA 0.586 4.938 4.350 0.003 0.000 0.306 250 T C -1.313 173.229 174.700 -0.263 0.000 0.991 250 T CA -0.553 61.458 62.100 -0.149 0.000 1.001 250 T CB 1.251 70.042 68.868 -0.129 0.000 0.984 250 T HN 0.265 nan 8.240 nan 0.000 0.446 251 V N 4.858 124.591 119.914 -0.302 0.000 2.531 251 V HA 0.491 4.613 4.120 0.003 0.000 0.301 251 V C -0.735 175.205 176.094 -0.257 0.000 1.034 251 V CA -0.953 61.228 62.300 -0.198 0.000 0.865 251 V CB 1.572 33.389 31.823 -0.010 0.000 0.995 251 V HN 0.813 nan 8.190 nan 0.000 0.424 252 H N 2.802 121.950 119.070 0.130 0.000 2.466 252 H HA 0.761 5.319 4.556 0.003 0.000 0.338 252 H C 0.274 175.654 175.328 0.087 0.000 1.091 252 H CA -0.181 55.910 56.048 0.071 0.000 1.207 252 H CB 2.342 32.108 29.762 0.007 0.000 1.466 252 H HN 0.862 nan 8.280 nan 0.000 0.493 253 G N 0.584 109.489 108.800 0.175 0.000 2.816 253 G HA2 0.195 4.156 3.960 0.003 0.000 0.288 253 G HA3 0.195 4.156 3.960 0.003 0.000 0.288 253 G C 0.111 175.063 174.900 0.087 0.000 1.334 253 G CA -0.816 44.349 45.100 0.110 0.000 0.978 253 G HN 0.549 nan 8.290 nan 0.000 0.493 254 D N -1.276 119.160 120.400 0.060 0.000 2.363 254 D HA 0.014 4.656 4.640 0.003 0.000 0.226 254 D C 1.224 177.549 176.300 0.042 0.000 1.020 254 D CA 0.684 54.711 54.000 0.046 0.000 0.892 254 D CB 0.449 41.271 40.800 0.036 0.000 0.900 254 D HN 0.411 nan 8.370 nan 0.000 0.531 255 K N -0.984 119.445 120.400 0.049 0.000 2.425 255 K HA 0.407 4.729 4.320 0.003 0.000 0.201 255 K C 0.710 177.348 176.600 0.064 0.000 1.128 255 K CA 0.310 56.626 56.287 0.048 0.000 1.000 255 K CB 1.754 34.279 32.500 0.042 0.000 0.961 255 K HN 0.192 nan 8.250 nan 0.000 0.555 256 G N -0.084 108.764 108.800 0.080 0.000 2.342 256 G HA2 0.295 4.257 3.960 0.003 0.000 0.297 256 G HA3 0.295 4.257 3.960 0.003 0.000 0.297 256 G C -1.413 173.569 174.900 0.136 0.000 1.313 256 G CA -0.577 44.587 45.100 0.107 0.000 0.830 256 G HN -0.057 nan 8.290 nan 0.000 0.506 257 S N -2.014 113.794 115.700 0.181 0.000 2.671 257 S HA 0.867 5.338 4.470 0.003 0.000 0.299 257 S C -1.266 173.425 174.600 0.151 0.000 1.116 257 S CA -0.673 57.649 58.200 0.203 0.000 0.912 257 S CB 1.993 65.391 63.200 0.329 0.000 1.130 257 S HN 1.548 nan 8.310 nan 0.000 0.501 258 V N 1.972 121.931 119.914 0.075 0.000 2.752 258 V HA 0.599 4.720 4.120 0.003 0.000 0.302 258 V C -2.179 173.920 176.094 0.008 0.000 1.133 258 V CA -0.503 61.812 62.300 0.024 0.000 0.919 258 V CB 1.447 33.252 31.823 -0.030 0.000 1.026 258 V HN 0.734 nan 8.190 nan 0.000 0.429 259 I N 5.981 126.575 120.570 0.039 0.000 2.509 259 I HA 0.648 4.820 4.170 0.003 0.000 0.293 259 I C -0.428 175.707 176.117 0.031 0.000 1.020 259 I CA -0.537 60.788 61.300 0.041 0.000 1.088 259 I CB 1.972 40.029 38.000 0.095 0.000 1.267 259 I HN 0.517 nan 8.210 nan 0.000 0.430 260 K N 4.780 125.220 120.400 0.067 0.000 2.521 260 K HA 0.719 5.040 4.320 0.003 0.000 0.248 260 K C 0.265 176.902 176.600 0.062 0.000 0.978 260 K CA -0.247 56.093 56.287 0.088 0.000 0.947 260 K CB 1.222 33.838 32.500 0.193 0.000 1.165 260 K HN 0.637 nan 8.250 nan 0.000 0.445 261 A N 4.315 127.149 122.820 0.023 0.000 1.841 261 A HA -0.013 4.308 4.320 0.003 0.000 0.214 261 A C 0.976 178.556 177.584 -0.006 0.000 1.195 261 A CA 1.008 53.043 52.037 -0.005 0.000 0.611 261 A CB -0.202 18.793 19.000 -0.009 0.000 0.835 261 A HN 0.618 nan 8.150 nan 0.000 0.443 262 R N -0.402 120.105 120.500 0.012 0.000 2.404 262 R HA 0.537 4.878 4.340 0.003 0.000 0.291 262 R C -0.141 176.182 176.300 0.038 0.000 1.025 262 R CA 0.065 56.172 56.100 0.013 0.000 0.991 262 R CB 0.969 31.275 30.300 0.011 0.000 1.053 262 R HN 0.418 nan 8.270 nan 0.000 0.479 263 A N 2.454 125.293 122.820 0.031 0.000 2.287 263 A HA 0.112 4.433 4.320 0.003 0.000 0.273 263 A C -0.539 177.083 177.584 0.064 0.000 1.091 263 A CA -0.484 51.589 52.037 0.061 0.000 0.817 263 A CB 0.465 19.500 19.000 0.058 0.000 1.069 263 A HN 0.871 nan 8.150 nan 0.000 0.492 264 D N -0.595 119.856 120.400 0.086 0.000 2.472 264 D HA 0.095 4.736 4.640 0.003 0.000 0.237 264 D C 1.091 177.397 176.300 0.010 0.000 1.141 264 D CA 0.674 54.702 54.000 0.047 0.000 0.875 264 D CB 0.538 41.378 40.800 0.067 0.000 1.192 264 D HN 0.510 nan 8.370 nan 0.000 0.450 265 Q N 1.757 121.529 119.800 -0.046 0.000 2.247 265 Q HA 0.035 4.376 4.340 0.003 0.000 0.204 265 Q C 1.103 177.027 176.000 -0.127 0.000 0.872 265 Q CA -0.158 55.612 55.803 -0.055 0.000 0.951 265 Q CB 0.211 28.921 28.738 -0.046 0.000 1.099 265 Q HN 0.592 nan 8.270 nan 0.000 0.501 266 Q N 1.535 121.198 119.800 -0.229 0.000 2.096 266 Q HA -0.240 4.102 4.340 0.003 0.000 0.204 266 Q C 1.784 177.701 176.000 -0.138 0.000 0.982 266 Q CA 1.909 57.454 55.803 -0.429 0.000 0.850 266 Q CB -0.019 28.393 28.738 -0.542 0.000 0.901 266 Q HN 0.602 nan 8.270 nan 0.000 0.422 267 E N 0.603 120.806 120.200 0.004 0.000 2.077 267 E HA -0.205 4.147 4.350 0.003 0.000 0.193 267 E C 2.070 178.683 176.600 0.020 0.000 0.989 267 E CA 1.611 58.045 56.400 0.056 0.000 0.800 267 E CB 0.033 29.883 29.700 0.251 0.000 0.746 267 E HN 0.356 nan 8.360 nan 0.000 0.452 268 S N 0.043 115.769 115.700 0.043 0.000 2.383 268 S HA -0.208 4.263 4.470 0.003 0.000 0.227 268 S C 2.019 176.640 174.600 0.035 0.000 1.026 268 S CA 1.088 59.318 58.200 0.049 0.000 0.981 268 S CB -0.345 62.884 63.200 0.048 0.000 0.818 268 S HN 0.331 nan 8.310 nan 0.000 0.472 269 Q N 0.929 120.747 119.800 0.031 0.000 2.084 269 Q HA 0.021 4.362 4.340 0.003 0.000 0.202 269 Q C 2.324 178.395 176.000 0.119 0.000 0.978 269 Q CA 1.593 57.451 55.803 0.093 0.000 0.844 269 Q CB -0.501 28.316 28.738 0.132 0.000 0.898 269 Q HN 0.556 nan 8.270 nan 0.000 0.426 270 L N 0.257 121.534 121.223 0.090 0.000 2.017 270 L HA -0.210 4.131 4.340 0.003 0.000 0.208 270 L C 2.315 179.127 176.870 -0.098 0.000 1.073 270 L CA 0.948 55.764 54.840 -0.040 0.000 0.745 270 L CB -0.402 41.476 42.059 -0.301 0.000 0.894 270 L HN 0.257 nan 8.230 nan 0.000 0.432 271 L N -0.367 120.812 121.223 -0.074 0.000 2.127 271 L HA -0.199 4.143 4.340 0.003 0.000 0.211 271 L C 2.669 179.546 176.870 0.011 0.000 1.089 271 L CA 1.046 55.878 54.840 -0.013 0.000 0.757 271 L CB -0.597 41.503 42.059 0.068 0.000 0.899 271 L HN 0.261 nan 8.230 nan 0.000 0.434 272 A N -0.762 122.070 122.820 0.021 0.000 2.119 272 A HA 0.200 4.521 4.320 0.003 0.000 0.216 272 A C 1.783 179.378 177.584 0.018 0.000 1.152 272 A CA 0.965 53.020 52.037 0.029 0.000 0.708 272 A CB -0.322 18.702 19.000 0.041 0.000 0.805 272 A HN 0.531 nan 8.150 nan 0.000 0.460 273 G N -1.774 107.028 108.800 0.003 0.000 2.144 273 G HA2 -0.168 3.794 3.960 0.003 0.000 0.218 273 G HA3 -0.168 3.794 3.960 0.003 0.000 0.218 273 G C 0.150 175.047 174.900 -0.005 0.000 0.988 273 G CA -0.016 45.077 45.100 -0.012 0.000 0.659 273 G HN 0.733 nan 8.290 nan 0.000 0.522 274 V N 0.950 120.885 119.914 0.034 0.000 2.740 274 V HA 0.306 4.427 4.120 0.003 0.000 0.303 274 V C 1.372 177.450 176.094 -0.027 0.000 1.054 274 V CA -0.208 62.127 62.300 0.059 0.000 1.106 274 V CB 1.670 33.602 31.823 0.183 0.000 0.957 274 V HN 0.260 nan 8.190 nan 0.000 0.486 275 V N 7.829 127.695 119.914 -0.081 0.000 2.470 275 V HA 0.169 4.291 4.120 0.003 0.000 0.276 275 V C -2.043 173.786 176.094 -0.442 0.000 1.040 275 V CA -1.426 60.747 62.300 -0.211 0.000 1.008 275 V CB 1.044 32.776 31.823 -0.151 0.000 0.990 275 V HN 0.805 nan 8.190 nan 0.000 0.477 276 P HA 0.208 nan 4.420 nan 0.000 0.264 276 P C 0.948 177.632 177.300 -1.028 0.000 1.193 276 P CA 1.359 63.448 63.100 -1.685 0.000 0.763 276 P CB 0.607 31.557 31.700 -1.250 0.000 0.810 277 G N 1.869 110.010 108.800 -1.097 0.000 2.213 277 G HA2 -0.248 3.714 3.960 0.003 0.000 0.236 277 G HA3 -0.248 3.714 3.960 0.003 0.000 0.236 277 G C 0.516 175.371 174.900 -0.075 0.000 0.991 277 G CA 0.245 45.157 45.100 -0.312 0.000 0.629 277 G HN 0.747 nan 8.290 nan 0.000 0.517 278 S N 0.512 116.169 115.700 -0.072 0.000 2.606 278 S HA 0.659 5.131 4.470 0.003 0.000 0.257 278 S C 2.019 176.688 174.600 0.114 0.000 1.327 278 S CA 0.694 58.907 58.200 0.022 0.000 0.984 278 S CB 1.114 64.322 63.200 0.013 0.000 0.941 278 S HN 1.824 nan 8.310 nan 0.000 0.576 279 A N 1.022 123.892 122.820 0.082 0.000 1.896 279 A HA -0.203 4.118 4.320 0.003 0.000 0.220 279 A C 1.605 179.256 177.584 0.113 0.000 1.206 279 A CA 2.166 54.254 52.037 0.085 0.000 0.647 279 A CB -1.214 17.820 19.000 0.056 0.000 0.828 279 A HN 0.886 nan 8.150 nan 0.000 0.455 280 D N -2.179 118.297 120.400 0.127 0.000 2.339 280 D HA 0.011 4.652 4.640 0.003 0.000 0.217 280 D C 0.373 176.769 176.300 0.161 0.000 1.050 280 D CA -0.315 53.755 54.000 0.117 0.000 0.856 280 D CB -0.349 40.502 40.800 0.085 0.000 0.922 280 D HN 0.683 nan 8.370 nan 0.000 0.518 281 W N 1.898 123.209 121.300 0.019 0.000 2.417 281 W HA 0.135 4.795 4.660 0.001 0.000 0.332 281 W C 1.091 177.634 176.519 0.041 0.000 1.413 281 W CA 1.401 58.760 57.345 0.025 0.000 1.299 281 W CB 0.349 29.821 29.460 0.020 0.000 1.304 281 W HN 0.322 nan 8.180 nan 0.000 0.565 282 G N 3.557 111.989 108.800 -0.614 0.000 2.189 282 G HA2 -0.313 3.649 3.960 0.003 0.000 0.267 282 G HA3 -0.313 3.649 3.960 0.003 0.000 0.267 282 G C 0.378 175.174 174.900 -0.174 0.000 0.975 282 G CA 0.083 44.888 45.100 -0.492 0.000 0.644 282 G HN 0.565 nan 8.290 nan 0.000 0.537 283 Q N 0.669 120.417 119.800 -0.087 0.000 2.364 283 Q HA 0.411 4.753 4.340 0.003 0.000 0.267 283 Q C -0.506 175.474 176.000 -0.032 0.000 0.999 283 Q CA 0.425 56.212 55.803 -0.028 0.000 0.886 283 Q CB 1.270 30.011 28.738 0.005 0.000 1.243 283 Q HN 0.422 nan 8.270 nan 0.000 0.415 284 D N 1.320 121.712 120.400 -0.012 0.000 2.402 284 D HA 0.078 4.719 4.640 0.003 0.000 0.252 284 D C -0.352 175.950 176.300 0.003 0.000 1.294 284 D CA -0.388 53.609 54.000 -0.005 0.000 0.948 284 D CB 0.735 41.537 40.800 0.004 0.000 1.202 284 D HN 0.430 nan 8.370 nan 0.000 0.561 285 D N 1.408 121.810 120.400 0.003 0.000 2.347 285 D HA -0.047 4.595 4.640 0.003 0.000 0.213 285 D C 0.338 176.639 176.300 0.003 0.000 0.985 285 D CA -0.105 53.897 54.000 0.004 0.000 0.879 285 D CB 0.040 40.843 40.800 0.005 0.000 0.919 285 D HN 0.250 nan 8.370 nan 0.000 0.526 286 D N 1.983 122.386 120.400 0.004 0.000 2.338 286 D HA 0.118 4.759 4.640 0.003 0.000 0.255 286 D C -2.160 174.141 176.300 0.002 0.000 1.237 286 D CA -1.786 52.216 54.000 0.003 0.000 0.883 286 D CB 0.899 41.704 40.800 0.009 0.000 1.087 286 D HN 0.032 nan 8.370 nan 0.000 0.485 287 P HA 0.142 nan 4.420 nan 0.000 0.276 287 P C -0.494 176.790 177.300 -0.026 0.000 1.261 287 P CA -0.554 62.537 63.100 -0.016 0.000 0.800 287 P CB 0.924 32.611 31.700 -0.022 0.000 1.066 288 L N 0.703 121.903 121.223 -0.039 0.000 2.319 288 L HA 0.241 4.583 4.340 0.003 0.000 0.280 288 L C 0.252 177.051 176.870 -0.117 0.000 1.099 288 L CA -0.687 54.118 54.840 -0.059 0.000 0.828 288 L CB 0.799 42.821 42.059 -0.062 0.000 1.150 288 L HN 0.079 nan 8.230 nan 0.000 0.442 289 V N 5.638 125.471 119.914 -0.134 0.000 2.348 289 V HA 0.351 4.473 4.120 0.003 0.000 0.270 289 V C 0.280 176.167 176.094 -0.346 0.000 1.037 289 V CA -0.208 61.939 62.300 -0.254 0.000 0.872 289 V CB 1.030 32.732 31.823 -0.202 0.000 1.002 289 V HN 0.498 nan 8.190 nan 0.000 0.464 290 I N 5.440 125.686 120.570 -0.540 0.000 2.377 290 I HA 0.447 4.619 4.170 0.003 0.000 0.293 290 I C -0.922 174.862 176.117 -0.556 0.000 0.987 290 I CA -0.583 60.415 61.300 -0.503 0.000 1.185 290 I CB 1.442 39.073 38.000 -0.616 0.000 1.341 290 I HN 0.465 nan 8.210 nan 0.000 0.455 291 Y N 4.418 124.651 120.300 -0.111 0.000 2.352 291 Y HA 0.296 4.847 4.550 0.003 0.000 0.339 291 Y C 0.230 176.137 175.900 0.013 0.000 0.992 291 Y CA -0.825 57.257 58.100 -0.031 0.000 1.100 291 Y CB 1.169 39.627 38.460 -0.003 0.000 1.192 291 Y HN 0.558 nan 8.280 nan 0.000 0.458 292 D N 1.194 121.703 120.400 0.183 0.000 2.588 292 D HA 0.348 4.990 4.640 0.003 0.000 0.268 292 D C 0.936 177.303 176.300 0.112 0.000 1.176 292 D CA -0.499 53.585 54.000 0.139 0.000 1.080 292 D CB 0.919 41.801 40.800 0.136 0.000 1.186 292 D HN 0.500 nan 8.370 nan 0.000 0.619 293 A N -0.330 122.538 122.820 0.079 0.000 2.131 293 A HA -0.116 4.206 4.320 0.003 0.000 0.220 293 A C 1.929 179.544 177.584 0.051 0.000 1.158 293 A CA 2.083 54.153 52.037 0.056 0.000 0.665 293 A CB -0.961 18.064 19.000 0.041 0.000 0.795 293 A HN 0.589 nan 8.150 nan 0.000 0.460 294 S N -1.098 114.639 115.700 0.062 0.000 2.603 294 S HA 0.245 4.716 4.470 0.003 0.000 0.220 294 S C 0.906 175.546 174.600 0.067 0.000 0.967 294 S CA 0.584 58.816 58.200 0.053 0.000 0.920 294 S CB -0.598 62.632 63.200 0.050 0.000 0.773 294 S HN 0.835 nan 8.310 nan 0.000 0.529 295 L N -1.556 119.722 121.223 0.091 0.000 5.081 295 L HA -0.237 4.104 4.340 0.003 0.000 0.423 295 L C -0.010 176.973 176.870 0.189 0.000 1.019 295 L CA 0.846 55.753 54.840 0.112 0.000 1.223 295 L CB -2.132 39.958 42.059 0.053 0.000 1.940 295 L HN 0.488 nan 8.230 nan 0.000 0.675 296 Q N 0.207 120.103 119.800 0.160 0.000 2.222 296 Q HA 0.732 5.074 4.340 0.003 0.000 0.252 296 Q C 0.309 176.371 176.000 0.103 0.000 0.926 296 Q CA 0.242 56.130 55.803 0.142 0.000 0.899 296 Q CB 2.016 30.805 28.738 0.085 0.000 1.250 296 Q HN 0.308 nan 8.270 nan 0.000 0.441 297 A N 1.684 124.484 122.820 -0.034 0.000 2.269 297 A HA 0.684 5.005 4.320 0.003 0.000 0.319 297 A C -0.960 176.551 177.584 -0.123 0.000 1.110 297 A CA -0.317 51.510 52.037 -0.350 0.000 0.847 297 A CB 0.453 19.021 19.000 -0.719 0.000 1.161 297 A HN 0.922 nan 8.150 nan 0.000 0.497 298 H N -2.239 116.694 119.070 -0.228 0.000 3.064 298 H HA 0.733 5.291 4.556 0.002 0.000 0.352 298 H C -0.767 174.478 175.328 -0.138 0.000 1.260 298 H CA -0.179 55.787 56.048 -0.136 0.000 1.160 298 H CB 0.903 30.613 29.762 -0.088 0.000 1.879 298 H HN 0.841 nan 8.280 nan 0.000 0.544 299 A N 1.829 124.658 122.820 0.016 0.000 2.295 299 A HA 0.582 4.904 4.320 0.003 0.000 0.318 299 A C -0.574 177.039 177.584 0.050 0.000 1.134 299 A CA -0.701 51.313 52.037 -0.037 0.000 0.827 299 A CB 1.238 20.221 19.000 -0.029 0.000 1.136 299 A HN 0.794 nan 8.150 nan 0.000 0.493 300 Q N 0.952 120.748 119.800 -0.008 0.000 2.274 300 Q HA 0.565 4.906 4.340 0.003 0.000 0.268 300 Q C -0.491 175.506 176.000 -0.005 0.000 1.015 300 Q CA -0.707 55.106 55.803 0.017 0.000 0.775 300 Q CB 1.754 30.500 28.738 0.012 0.000 1.256 300 Q HN 1.157 nan 8.270 nan 0.000 0.442 301 A N 2.841 125.663 122.820 0.003 0.000 2.561 301 A HA 0.207 4.529 4.320 0.003 0.000 0.234 301 A C -0.056 177.526 177.584 -0.005 0.000 1.055 301 A CA 0.422 52.458 52.037 -0.001 0.000 0.756 301 A CB 0.233 19.235 19.000 0.003 0.000 0.986 301 A HN 0.710 nan 8.150 nan 0.000 0.505 302 T N 5.474 120.027 114.554 -0.003 0.000 2.817 302 T HA 0.478 4.830 4.350 0.003 0.000 0.293 302 T C -2.041 172.661 174.700 0.003 0.000 0.964 302 T CA -0.546 61.553 62.100 -0.002 0.000 1.085 302 T CB 0.773 69.645 68.868 0.008 0.000 0.921 302 T HN 0.656 nan 8.240 nan 0.000 0.502 303 P HA 0.113 nan 4.420 nan 0.000 0.272 303 P C -0.523 176.791 177.300 0.023 0.000 1.230 303 P CA -0.609 62.498 63.100 0.013 0.000 0.788 303 P CB 0.587 32.291 31.700 0.007 0.000 0.949 304 Q N 0.520 120.339 119.800 0.032 0.000 2.340 304 Q HA 0.547 4.888 4.340 0.003 0.000 0.249 304 Q C 0.210 176.238 176.000 0.046 0.000 0.957 304 Q CA -0.694 55.125 55.803 0.026 0.000 0.882 304 Q CB 0.394 29.152 28.738 0.034 0.000 1.235 304 Q HN 0.517 nan 8.270 nan 0.000 0.439 305 G N 0.700 109.503 108.800 0.006 0.000 2.462 305 G HA2 0.470 4.432 3.960 0.003 0.000 0.319 305 G HA3 0.470 4.432 3.960 0.003 0.000 0.319 305 G C -1.240 173.674 174.900 0.023 0.000 1.171 305 G CA -0.400 44.730 45.100 0.050 0.000 0.920 305 G HN 0.742 nan 8.290 nan 0.000 0.499 306 D N -0.682 119.827 120.400 0.182 0.000 2.349 306 D HA -0.012 4.630 4.640 0.003 0.000 0.224 306 D C 0.997 177.503 176.300 0.345 0.000 1.323 306 D CA -0.505 53.688 54.000 0.322 0.000 0.917 306 D CB 0.521 41.529 40.800 0.346 0.000 1.524 306 D HN 0.462 nan 8.370 nan 0.000 0.505 307 Q N 1.885 121.929 119.800 0.408 0.000 2.515 307 Q HA 0.015 4.356 4.340 0.003 0.000 0.212 307 Q C 0.821 176.958 176.000 0.229 0.000 0.970 307 Q CA 0.315 56.321 55.803 0.338 0.000 0.941 307 Q CB 0.139 29.106 28.738 0.382 0.000 0.998 307 Q HN 0.321 nan 8.270 nan 0.000 0.518 308 R N 0.211 120.873 120.500 0.270 0.000 2.237 308 R HA -0.056 4.285 4.340 0.003 0.000 0.219 308 R C 1.925 178.220 176.300 -0.009 0.000 1.080 308 R CA 0.771 56.982 56.100 0.185 0.000 0.995 308 R CB 0.030 30.398 30.300 0.114 0.000 0.875 308 R HN 0.359 nan 8.270 nan 0.000 0.462 309 Q N -0.148 119.492 119.800 -0.267 0.000 2.181 309 Q HA -0.219 4.122 4.340 0.003 0.000 0.205 309 Q C 1.663 177.198 176.000 -0.774 0.000 0.980 309 Q CA 1.447 56.879 55.803 -0.619 0.000 0.862 309 Q CB -0.333 27.689 28.738 -1.193 0.000 0.905 309 Q HN 0.459 nan 8.270 nan 0.000 0.429 310 Y N 0.197 119.925 120.300 -0.953 0.000 2.097 310 Y HA -0.259 4.293 4.550 0.002 0.000 0.282 310 Y C 0.665 176.368 175.900 -0.328 0.000 1.152 310 Y CA 1.155 58.852 58.100 -0.671 0.000 1.136 310 Y CB -0.285 37.967 38.460 -0.348 0.000 0.975 310 Y HN 0.001 nan 8.280 nan 0.000 0.498 314 I N 1.224 121.614 120.570 -0.300 0.000 2.252 314 I HA -0.213 3.958 4.170 0.003 0.000 0.245 314 I C 2.597 178.626 176.117 -0.147 0.000 1.102 314 I CA 1.674 62.811 61.300 -0.272 0.000 1.385 314 I CB -0.847 36.943 38.000 -0.351 0.000 1.064 314 I HN 0.388 nan 8.210 nan 0.000 0.414 315 R N 1.163 121.610 120.500 -0.089 0.000 2.094 315 R HA -0.224 4.117 4.340 0.003 0.000 0.239 315 R C 1.829 178.086 176.300 -0.073 0.000 1.137 315 R CA 2.271 58.337 56.100 -0.057 0.000 0.943 315 R CB -0.232 30.055 30.300 -0.023 0.000 0.850 315 R HN 0.280 nan 8.270 nan 0.000 0.433 316 D N 0.296 120.654 120.400 -0.070 0.000 2.149 316 D HA -0.151 4.491 4.640 0.003 0.000 0.198 316 D C 1.742 178.003 176.300 -0.064 0.000 0.990 316 D CA 1.541 55.506 54.000 -0.058 0.000 0.839 316 D CB -0.295 40.475 40.800 -0.049 0.000 0.948 316 D HN 0.448 nan 8.370 nan 0.000 0.460 317 A N 0.710 123.479 122.820 -0.084 0.000 1.873 317 A HA -0.096 4.226 4.320 0.003 0.000 0.215 317 A C 2.360 179.882 177.584 -0.103 0.000 1.186 317 A CA 0.789 52.777 52.037 -0.083 0.000 0.616 317 A CB -0.771 18.172 19.000 -0.096 0.000 0.823 317 A HN 0.213 nan 8.150 nan 0.000 0.442 318 L N -0.945 120.189 121.223 -0.148 0.000 2.191 318 L HA -0.160 4.182 4.340 0.003 0.000 0.212 318 L C 2.019 178.816 176.870 -0.121 0.000 1.103 318 L CA 1.384 56.095 54.840 -0.215 0.000 0.769 318 L CB -0.352 41.543 42.059 -0.272 0.000 0.908 318 L HN 0.371 nan 8.230 nan 0.000 0.438 319 K N -0.192 120.161 120.400 -0.077 0.000 2.444 319 K HA 0.147 4.469 4.320 0.003 0.000 0.193 319 K C 1.245 177.826 176.600 -0.030 0.000 1.024 319 K CA 0.541 56.802 56.287 -0.043 0.000 1.077 319 K CB 0.325 32.803 32.500 -0.035 0.000 0.833 319 K HN 0.340 nan 8.250 nan 0.000 0.517 320 G N 1.775 110.553 108.800 -0.036 0.000 2.148 320 G HA2 -0.338 3.624 3.960 0.003 0.000 0.254 320 G HA3 -0.338 3.624 3.960 0.003 0.000 0.254 320 G C 0.670 175.560 174.900 -0.016 0.000 0.981 320 G CA 0.509 45.597 45.100 -0.020 0.000 0.670 320 G HN 0.404 nan 8.290 nan 0.000 0.528 321 Q N -0.558 119.230 119.800 -0.021 0.000 2.187 321 Q HA 0.304 4.646 4.340 0.003 0.000 0.199 321 Q C 1.696 177.688 176.000 -0.012 0.000 0.957 321 Q CA 1.434 57.228 55.803 -0.015 0.000 0.857 321 Q CB 0.195 28.923 28.738 -0.018 0.000 0.929 321 Q HN 0.960 nan 8.270 nan 0.000 0.453 322 I N -5.016 115.544 120.570 -0.017 0.000 3.354 322 I HA 0.733 4.904 4.170 0.003 0.000 0.316 322 I C -1.144 174.965 176.117 -0.013 0.000 1.182 322 I CA -1.650 59.644 61.300 -0.011 0.000 0.942 322 I CB 1.465 39.459 38.000 -0.010 0.000 1.299 322 I HN -0.249 nan 8.210 nan 0.000 0.473 323 A N 1.817 124.635 122.820 -0.004 0.000 2.304 323 A HA 0.313 4.635 4.320 0.003 0.000 0.271 323 A C 0.074 177.652 177.584 -0.011 0.000 1.091 323 A CA -0.361 51.675 52.037 -0.002 0.000 0.812 323 A CB 0.154 19.161 19.000 0.011 0.000 1.056 323 A HN 0.805 nan 8.150 nan 0.000 0.489 324 N N 1.561 120.253 118.700 -0.013 0.000 2.301 324 N HA -0.022 4.719 4.740 0.003 0.000 0.267 324 N C -1.220 174.284 175.510 -0.010 0.000 1.304 324 N CA -1.057 51.977 53.050 -0.027 0.000 0.851 324 N CB 0.731 39.213 38.487 -0.008 0.000 1.070 324 N HN 0.350 nan 8.380 nan 0.000 0.483 325 P HA -0.084 nan 4.420 nan 0.000 0.220 325 P C -0.128 177.225 177.300 0.089 0.000 1.148 325 P CA 0.882 64.007 63.100 0.040 0.000 0.803 325 P CB 0.456 32.171 31.700 0.025 0.000 0.782 326 V N 2.720 122.676 119.914 0.071 0.000 2.383 326 V HA 0.227 4.348 4.120 0.003 0.000 0.261 326 V C -2.381 173.755 176.094 0.070 0.000 0.987 326 V CA -1.983 60.392 62.300 0.124 0.000 0.853 326 V CB 1.006 33.001 31.823 0.287 0.000 1.095 326 V HN 0.048 nan 8.190 nan 0.000 0.461 327 P HA 0.111 nan 4.420 nan 0.000 0.266 327 P C -1.854 175.464 177.300 0.030 0.000 1.195 327 P CA -0.933 62.188 63.100 0.036 0.000 0.768 327 P CB 0.848 32.573 31.700 0.042 0.000 0.838 328 P HA -0.158 nan 4.420 nan 0.000 0.218 328 P C 1.550 178.931 177.300 0.134 0.000 1.146 328 P CA 0.865 63.965 63.100 -0.000 0.000 0.813 328 P CB -0.048 31.694 31.700 0.070 0.000 0.778 329 V N 0.320 120.303 119.914 0.116 0.000 2.720 329 V HA -0.187 3.935 4.120 0.003 0.000 0.256 329 V C 2.251 178.399 176.094 0.091 0.000 1.082 329 V CA 1.817 64.188 62.300 0.117 0.000 1.101 329 V CB -0.996 30.878 31.823 0.084 0.000 0.693 329 V HN 0.067 nan 8.190 nan 0.000 0.479 330 E N -0.101 120.136 120.200 0.061 0.000 2.152 330 E HA -0.055 4.296 4.350 0.003 0.000 0.192 330 E C 2.241 178.851 176.600 0.017 0.000 0.983 330 E CA 1.074 57.483 56.400 0.015 0.000 0.818 330 E CB -0.248 29.443 29.700 -0.016 0.000 0.758 330 E HN 0.690 nan 8.360 nan 0.000 0.467 331 A N 0.907 123.787 122.820 0.099 0.000 1.968 331 A HA -0.099 4.222 4.320 0.003 0.000 0.217 331 A C 2.082 179.827 177.584 0.269 0.000 1.169 331 A CA 0.598 52.770 52.037 0.224 0.000 0.638 331 A CB -0.306 18.777 19.000 0.139 0.000 0.812 331 A HN 0.218 nan 8.150 nan 0.000 0.446 332 L N -0.289 121.096 121.223 0.270 0.000 2.093 332 L HA -0.021 4.321 4.340 0.003 0.000 0.208 332 L C 2.598 179.534 176.870 0.111 0.000 1.085 332 L CA 1.949 56.916 54.840 0.210 0.000 0.755 332 L CB -0.569 41.598 42.059 0.179 0.000 0.904 332 L HN 0.323 nan 8.230 nan 0.000 0.435 333 A N -0.897 121.968 122.820 0.075 0.000 1.877 333 A HA -0.017 4.304 4.320 0.003 0.000 0.216 333 A C 1.414 179.006 177.584 0.014 0.000 1.186 333 A CA 1.239 53.294 52.037 0.030 0.000 0.620 333 A CB -0.984 18.019 19.000 0.004 0.000 0.822 333 A HN 0.203 nan 8.150 nan 0.000 0.443 337 V N 0.851 120.797 119.914 0.054 0.000 2.323 337 V HA -0.152 3.969 4.120 0.003 0.000 0.244 337 V C 2.386 178.587 176.094 0.180 0.000 1.041 337 V CA 2.111 64.461 62.300 0.082 0.000 1.025 337 V CB -0.614 31.246 31.823 0.062 0.000 0.656 337 V HN 0.561 nan 8.190 nan 0.000 0.451 338 L N 0.387 121.699 121.223 0.149 0.000 2.013 338 L HA -0.225 4.117 4.340 0.003 0.000 0.212 338 L C 2.403 179.495 176.870 0.370 0.000 1.073 338 L CA 2.122 57.098 54.840 0.227 0.000 0.753 338 L CB -0.620 41.404 42.059 -0.059 0.000 0.890 338 L HN 0.367 nan 8.230 nan 0.000 0.432 339 E N -0.958 119.370 120.200 0.213 0.000 2.106 339 E HA -0.158 4.194 4.350 0.003 0.000 0.192 339 E C 2.166 178.852 176.600 0.143 0.000 0.984 339 E CA 0.920 57.430 56.400 0.183 0.000 0.806 339 E CB -0.263 29.510 29.700 0.122 0.000 0.750 339 E HN 0.650 nan 8.360 nan 0.000 0.458 340 A N 1.369 124.259 122.820 0.116 0.000 1.933 340 A HA -0.106 4.215 4.320 0.003 0.000 0.218 340 A C 2.356 179.971 177.584 0.051 0.000 1.175 340 A CA 1.569 53.645 52.037 0.064 0.000 0.628 340 A CB -0.533 18.489 19.000 0.037 0.000 0.814 340 A HN 0.294 nan 8.150 nan 0.000 0.444 341 A N -0.504 122.374 122.820 0.096 0.000 1.902 341 A HA 0.008 4.329 4.320 0.003 0.000 0.217 341 A C 2.215 179.752 177.584 -0.079 0.000 1.181 341 A CA 1.763 53.777 52.037 -0.038 0.000 0.623 341 A CB -0.884 18.059 19.000 -0.094 0.000 0.818 341 A HN 0.383 nan 8.150 nan 0.000 0.443 342 V N 0.091 120.045 119.914 0.066 0.000 2.343 342 V HA -0.261 3.861 4.120 0.003 0.000 0.247 342 V C 2.626 178.735 176.094 0.026 0.000 1.051 342 V CA 2.174 64.510 62.300 0.061 0.000 1.036 342 V CB -0.836 31.091 31.823 0.174 0.000 0.654 342 V HN 0.510 nan 8.190 nan 0.000 0.451 343 R N -0.136 120.385 120.500 0.036 0.000 2.096 343 R HA -0.149 4.192 4.340 0.003 0.000 0.235 343 R C 2.676 178.975 176.300 -0.002 0.000 1.127 343 R CA 1.632 57.743 56.100 0.019 0.000 0.968 343 R CB -0.564 29.748 30.300 0.021 0.000 0.861 343 R HN 0.511 nan 8.270 nan 0.000 0.440 344 S N 0.459 116.149 115.700 -0.018 0.000 2.368 344 S HA -0.111 4.360 4.470 0.003 0.000 0.224 344 S C 2.063 176.643 174.600 -0.033 0.000 1.029 344 S CA 1.170 59.351 58.200 -0.031 0.000 0.988 344 S CB -0.060 63.109 63.200 -0.052 0.000 0.838 344 S HN 0.426 nan 8.310 nan 0.000 0.462 345 A N 1.762 124.553 122.820 -0.050 0.000 1.902 345 A HA -0.120 4.201 4.320 0.003 0.000 0.217 345 A C 1.960 179.537 177.584 -0.011 0.000 1.181 345 A CA 1.668 53.682 52.037 -0.038 0.000 0.623 345 A CB -0.734 18.225 19.000 -0.068 0.000 0.818 345 A HN 0.887 nan 8.150 nan 0.000 0.443 346 E N -0.042 120.155 120.200 -0.006 0.000 2.216 346 E HA -0.087 4.265 4.350 0.003 0.000 0.192 346 E C 1.801 178.402 176.600 0.001 0.000 0.988 346 E CA 1.300 57.702 56.400 0.002 0.000 0.834 346 E CB -0.277 29.428 29.700 0.008 0.000 0.772 346 E HN 0.635 nan 8.360 nan 0.000 0.479 347 S N 0.076 115.775 115.700 -0.002 0.000 2.483 347 S HA 0.356 4.828 4.470 0.003 0.000 0.221 347 S C 1.165 175.763 174.600 -0.003 0.000 1.030 347 S CA 0.130 58.328 58.200 -0.002 0.000 0.925 347 S CB 0.155 63.353 63.200 -0.003 0.000 0.795 347 S HN 0.601 nan 8.310 nan 0.000 0.511 351 Q N 1.693 121.471 119.800 -0.036 0.000 2.348 351 Q HA 0.747 5.088 4.340 0.003 0.000 0.271 351 Q C -0.094 175.884 176.000 -0.037 0.000 1.067 351 Q CA -0.530 55.255 55.803 -0.028 0.000 0.839 351 Q CB 2.640 31.368 28.738 -0.017 0.000 1.354 351 Q HN 1.009 nan 8.270 nan 0.000 0.447 352 T N -1.981 112.555 114.554 -0.030 0.000 2.923 352 T HA 0.696 5.047 4.350 0.003 0.000 0.281 352 T C 0.395 175.081 174.700 -0.024 0.000 0.995 352 T CA -0.826 61.252 62.100 -0.037 0.000 0.985 352 T CB 0.619 69.468 68.868 -0.032 0.000 1.114 352 T HN 0.370 nan 8.240 nan 0.000 0.548 353 L N 1.152 122.358 121.223 -0.027 0.000 2.312 353 L HA 0.361 4.703 4.340 0.003 0.000 0.281 353 L C 0.107 176.975 176.870 -0.003 0.000 1.070 353 L CA -0.735 54.098 54.840 -0.012 0.000 0.805 353 L CB 0.787 42.835 42.059 -0.019 0.000 1.174 353 L HN 0.743 nan 8.230 nan 0.000 0.434 354 D N 4.245 124.649 120.400 0.007 0.000 2.619 354 D HA 0.394 5.035 4.640 0.003 0.000 0.224 354 D C -0.688 175.619 176.300 0.012 0.000 1.133 354 D CA 0.191 54.197 54.000 0.009 0.000 1.017 354 D CB -0.156 40.652 40.800 0.013 0.000 1.077 354 D HN 0.265 nan 8.370 nan 0.000 0.503 355 L N 0.625 121.853 121.223 0.009 0.000 2.333 355 L HA 0.473 4.815 4.340 0.003 0.000 0.263 355 L C 0.516 177.392 176.870 0.010 0.000 1.014 355 L CA -1.091 53.757 54.840 0.013 0.000 0.820 355 L CB 2.035 44.102 42.059 0.013 0.000 1.352 355 L HN 0.100 nan 8.230 nan 0.000 0.421 356 S N -1.565 114.143 115.700 0.014 0.000 2.652 356 S HA 0.225 4.697 4.470 0.003 0.000 0.270 356 S C 0.264 174.871 174.600 0.013 0.000 1.243 356 S CA -0.682 57.525 58.200 0.012 0.000 0.999 356 S CB 1.461 64.669 63.200 0.014 0.000 0.973 356 S HN 0.594 nan 8.310 nan 0.000 0.544 357 D N 0.848 121.255 120.400 0.011 0.000 2.144 357 D HA -0.082 4.560 4.640 0.003 0.000 0.199 357 D C 1.269 177.578 176.300 0.016 0.000 0.984 357 D CA 1.271 55.278 54.000 0.012 0.000 0.834 357 D CB -0.368 40.438 40.800 0.009 0.000 0.955 357 D HN 0.590 nan 8.370 nan 0.000 0.465 358 D N 0.720 121.129 120.400 0.016 0.000 2.117 358 D HA -0.126 4.515 4.640 0.003 0.000 0.197 358 D C 1.929 178.244 176.300 0.024 0.000 0.987 358 D CA 0.794 54.806 54.000 0.019 0.000 0.829 358 D CB -0.171 40.641 40.800 0.019 0.000 0.961 358 D HN 0.411 nan 8.370 nan 0.000 0.460 359 E N 0.379 120.594 120.200 0.025 0.000 2.072 359 E HA -0.107 4.245 4.350 0.003 0.000 0.191 359 E C 2.251 178.869 176.600 0.031 0.000 0.985 359 E CA 0.562 56.981 56.400 0.031 0.000 0.801 359 E CB 0.037 29.756 29.700 0.032 0.000 0.750 359 E HN 0.230 nan 8.360 nan 0.000 0.452 360 R N 0.819 121.334 120.500 0.025 0.000 2.081 360 R HA -0.105 4.237 4.340 0.003 0.000 0.235 360 R C 2.323 178.643 176.300 0.034 0.000 1.131 360 R CA 1.177 57.293 56.100 0.026 0.000 0.960 360 R CB -0.410 29.901 30.300 0.018 0.000 0.856 360 R HN 0.242 nan 8.270 nan 0.000 0.436 361 N N 0.131 118.849 118.700 0.030 0.000 2.084 361 N HA -0.146 4.595 4.740 0.003 0.000 0.190 361 N C 1.188 176.722 175.510 0.039 0.000 1.030 361 N CA 1.734 54.803 53.050 0.032 0.000 0.849 361 N CB 0.063 38.564 38.487 0.023 0.000 1.012 361 N HN 0.092 nan 8.380 nan 0.000 0.423 362 T N 1.888 116.465 114.554 0.038 0.000 2.684 362 T HA -0.100 4.251 4.350 0.003 0.000 0.267 362 T C 2.050 176.783 174.700 0.055 0.000 1.036 362 T CA 1.060 63.186 62.100 0.044 0.000 1.148 362 T CB -0.213 68.680 68.868 0.043 0.000 0.863 362 T HN 0.191 nan 8.240 nan 0.000 0.436 363 L N 0.189 121.446 121.223 0.055 0.000 2.056 363 L HA -0.015 4.327 4.340 0.003 0.000 0.207 363 L C 2.860 179.789 176.870 0.098 0.000 1.078 363 L CA 1.217 56.095 54.840 0.064 0.000 0.749 363 L CB -0.456 41.629 42.059 0.045 0.000 0.901 363 L HN 0.122 nan 8.230 nan 0.000 0.433 364 R N 0.394 120.950 120.500 0.093 0.000 2.073 364 R HA -0.179 4.162 4.340 0.003 0.000 0.234 364 R C 2.172 178.563 176.300 0.151 0.000 1.134 364 R CA 1.640 57.819 56.100 0.131 0.000 0.952 364 R CB -0.072 30.284 30.300 0.094 0.000 0.850 364 R HN 0.420 nan 8.270 nan 0.000 0.433 365 E N -1.138 119.121 120.200 0.098 0.000 2.110 365 E HA -0.137 4.214 4.350 0.003 0.000 0.193 365 E C 1.875 178.544 176.600 0.114 0.000 0.988 365 E CA 1.097 57.549 56.400 0.086 0.000 0.804 365 E CB -0.152 29.575 29.700 0.046 0.000 0.745 365 E HN 0.558 nan 8.360 nan 0.000 0.458 366 G N 0.446 109.309 108.800 0.105 0.000 2.408 366 G HA2 -0.288 3.673 3.960 0.003 0.000 0.217 366 G HA3 -0.288 3.673 3.960 0.003 0.000 0.217 366 G C 1.371 176.338 174.900 0.111 0.000 1.150 366 G CA 1.013 46.169 45.100 0.094 0.000 0.776 366 G HN 0.266 nan 8.290 nan 0.000 0.542 367 H N -0.349 118.749 119.070 0.047 0.000 2.423 367 H HA 0.006 4.563 4.556 0.002 0.000 0.297 367 H C 1.346 176.690 175.328 0.027 0.000 1.075 367 H CA 0.730 56.793 56.048 0.024 0.000 1.342 367 H CB -0.363 29.420 29.762 0.035 0.000 1.395 367 H HN 0.369 nan 8.280 nan 0.000 0.530 368 H N 0.000 119.021 119.070 -0.081 0.000 2.539 368 H HA 0.000 4.558 4.556 0.003 0.000 0.296 368 H CA 0.000 55.974 56.048 -0.123 0.000 1.023 368 H CB 0.000 29.743 29.762 -0.031 0.000 1.292 368 H HN 0.000 nan 8.280 nan 0.000 0.496