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 3g1z_1_B DATA FIRST_RESID 5 DATA SEQUENCE ATWQPSASIP NLLKRAAIMA EIRRFFADRG VLEVETPCMS QATVTDIHLF DATA SEQUENCE PFETRFVGPX XXQGINLYLM TSPEYHMKRL LAAGCGPVFQ LCRSFRNEEM DATA SEQUENCE GRHHNPEFTM LEWYRPHYDM YRLMNEVDDL LQQVLDCQPA ESLSYQQAFQ DATA SEQUENCE RHLEIDPLSA DKTQLREAAA KLDLXXXXXX EEDRDTLLQL LFTMGVEPHI DATA SEQUENCE GKEKPTFIYH FPASQASLAQ ISTEDHRVAE RFEVYYKGIE LANGFHELTD DATA SEQUENCE AREQQQRFEQ DNRKRXXXGL PQQPIDQNLL DALAAGLPDC SGVALGVDRL DATA SEQUENCE VMLALGAESL ADVIAFTVDR A 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.463 177.584 -0.202 0.000 1.274 5 A CA 0.000 51.955 52.037 -0.137 0.000 0.836 5 A CB 0.000 18.956 19.000 -0.074 0.000 0.831 6 T N -1.093 113.444 114.554 -0.029 0.000 2.977 6 T HA -0.134 4.209 4.350 -0.012 0.000 0.271 6 T C 1.535 176.288 174.700 0.088 0.000 1.105 6 T CA 2.048 64.160 62.100 0.020 0.000 1.116 6 T CB -0.556 68.353 68.868 0.069 0.000 0.878 6 T HN 1.249 nan 8.240 nan 0.000 0.509 7 W N 1.380 122.732 121.300 0.086 0.000 2.436 7 W HA 0.134 4.785 4.660 -0.014 0.000 0.284 7 W C 0.818 177.459 176.519 0.204 0.000 1.225 7 W CA -0.160 57.251 57.345 0.110 0.000 1.271 7 W CB -0.711 28.789 29.460 0.068 0.000 1.114 7 W HN 0.313 nan 8.180 nan 0.000 0.559 8 Q N 3.091 122.512 119.800 -0.632 0.000 2.392 8 Q HA 0.156 4.489 4.340 -0.012 0.000 0.262 8 Q C -2.163 173.734 176.000 -0.172 0.000 1.003 8 Q CA -1.417 53.973 55.803 -0.689 0.000 0.888 8 Q CB 0.902 29.071 28.738 -0.949 0.000 1.260 8 Q HN -0.205 nan 8.270 nan 0.000 0.435 9 P HA 0.007 nan 4.420 nan 0.000 0.269 9 P C -0.242 176.819 177.300 -0.398 0.000 1.215 9 P CA 0.018 62.695 63.100 -0.704 0.000 0.780 9 P CB 0.903 32.142 31.700 -0.768 0.000 0.898 10 S N 0.900 116.383 115.700 -0.362 0.000 2.359 10 S HA -0.082 4.380 4.470 -0.012 0.000 0.224 10 S C 1.038 175.527 174.600 -0.185 0.000 1.035 10 S CA 1.389 59.474 58.200 -0.193 0.000 1.018 10 S CB -0.570 62.560 63.200 -0.117 0.000 0.876 10 S HN 0.697 nan 8.310 nan 0.000 0.448 11 A N 2.151 124.836 122.820 -0.225 0.000 2.327 11 A HA 0.587 4.900 4.320 -0.012 0.000 0.283 11 A C 0.575 178.067 177.584 -0.153 0.000 1.127 11 A CA -0.592 51.352 52.037 -0.155 0.000 0.810 11 A CB 0.369 19.291 19.000 -0.130 0.000 1.066 11 A HN 0.417 nan 8.150 nan 0.000 0.492 12 S N 1.847 117.484 115.700 -0.104 0.000 2.584 12 S HA 0.257 4.720 4.470 -0.012 0.000 0.270 12 S C 1.161 175.720 174.600 -0.069 0.000 1.346 12 S CA -0.162 57.987 58.200 -0.085 0.000 1.018 12 S CB 0.085 63.248 63.200 -0.061 0.000 0.899 12 S HN 0.514 nan 8.310 nan 0.000 0.542 13 I N 1.721 122.260 120.570 -0.051 0.000 2.091 13 I HA -0.121 4.042 4.170 -0.012 0.000 0.239 13 I C -0.685 175.420 176.117 -0.021 0.000 1.061 13 I CA 1.340 62.622 61.300 -0.029 0.000 1.317 13 I CB -1.563 36.430 38.000 -0.012 0.000 1.031 13 I HN 0.534 nan 8.210 nan 0.000 0.401 14 P HA -0.152 nan 4.420 nan 0.000 0.216 14 P C 1.022 178.313 177.300 -0.015 0.000 1.150 14 P CA 1.529 64.621 63.100 -0.013 0.000 0.843 14 P CB -0.115 31.576 31.700 -0.014 0.000 0.787 15 N N -1.064 117.622 118.700 -0.024 0.000 2.216 15 N HA -0.046 4.687 4.740 -0.012 0.000 0.183 15 N C 1.657 177.155 175.510 -0.020 0.000 1.017 15 N CA 0.915 53.951 53.050 -0.023 0.000 0.861 15 N CB -0.942 37.525 38.487 -0.033 0.000 0.986 15 N HN 0.157 nan 8.380 nan 0.000 0.428 16 L N 0.092 121.300 121.223 -0.026 0.000 2.201 16 L HA -0.043 4.290 4.340 -0.012 0.000 0.212 16 L C 1.936 178.804 176.870 -0.003 0.000 1.105 16 L CA 0.599 55.428 54.840 -0.018 0.000 0.775 16 L CB -0.300 41.742 42.059 -0.029 0.000 0.913 16 L HN 0.147 nan 8.230 nan 0.000 0.440 17 L N -0.266 120.955 121.223 -0.002 0.000 2.072 17 L HA -0.165 4.168 4.340 -0.012 0.000 0.205 17 L C 2.658 179.532 176.870 0.006 0.000 1.079 17 L CA 0.829 55.672 54.840 0.005 0.000 0.752 17 L CB -0.278 41.783 42.059 0.004 0.000 0.906 17 L HN 0.141 nan 8.230 nan 0.000 0.436 18 K N 0.656 121.058 120.400 0.002 0.000 2.057 18 K HA -0.184 4.129 4.320 -0.012 0.000 0.206 18 K C 2.179 178.783 176.600 0.007 0.000 1.050 18 K CA 1.357 57.647 56.287 0.004 0.000 0.935 18 K CB -0.220 32.281 32.500 0.001 0.000 0.715 18 K HN 0.009 nan 8.250 nan 0.000 0.439 19 R N -0.192 120.312 120.500 0.006 0.000 2.091 19 R HA -0.139 4.193 4.340 -0.012 0.000 0.238 19 R C 2.000 178.312 176.300 0.020 0.000 1.136 19 R CA 1.651 57.759 56.100 0.012 0.000 0.959 19 R CB -0.464 29.842 30.300 0.010 0.000 0.856 19 R HN 0.275 nan 8.270 nan 0.000 0.437 20 A N 0.567 123.399 122.820 0.020 0.000 1.902 20 A HA -0.081 4.231 4.320 -0.012 0.000 0.217 20 A C 2.344 179.943 177.584 0.026 0.000 1.181 20 A CA 1.610 53.663 52.037 0.026 0.000 0.623 20 A CB -0.686 18.329 19.000 0.025 0.000 0.818 20 A HN 0.548 nan 8.150 nan 0.000 0.443 21 A N 0.033 122.865 122.820 0.020 0.000 1.902 21 A HA -0.096 4.217 4.320 -0.012 0.000 0.217 21 A C 2.110 179.704 177.584 0.017 0.000 1.181 21 A CA 1.550 53.598 52.037 0.018 0.000 0.623 21 A CB -0.616 18.391 19.000 0.012 0.000 0.818 21 A HN 0.504 nan 8.150 nan 0.000 0.443 22 I N -0.680 119.899 120.570 0.015 0.000 2.179 22 I HA -0.289 3.873 4.170 -0.012 0.000 0.242 22 I C 2.623 178.753 176.117 0.022 0.000 1.088 22 I CA 1.184 62.490 61.300 0.011 0.000 1.357 22 I CB -0.358 37.648 38.000 0.010 0.000 1.051 22 I HN 0.260 nan 8.210 nan 0.000 0.409 23 M N 0.448 120.070 119.600 0.037 0.000 2.106 23 M HA -0.227 4.246 4.480 -0.012 0.000 0.259 23 M C 2.550 178.890 176.300 0.068 0.000 1.068 23 M CA 2.190 57.526 55.300 0.060 0.000 1.100 23 M CB -1.399 31.239 32.600 0.063 0.000 1.351 23 M HN 0.347 nan 8.290 nan 0.000 0.404 24 A N -0.893 121.958 122.820 0.052 0.000 1.968 24 A HA -0.137 4.175 4.320 -0.012 0.000 0.217 24 A C 2.126 179.735 177.584 0.041 0.000 1.169 24 A CA 1.488 53.558 52.037 0.054 0.000 0.638 24 A CB -0.613 18.413 19.000 0.043 0.000 0.812 24 A HN 0.554 nan 8.150 nan 0.000 0.446 25 E N -0.090 120.124 120.200 0.023 0.000 2.077 25 E HA -0.146 4.197 4.350 -0.012 0.000 0.193 25 E C 1.795 178.388 176.600 -0.011 0.000 0.989 25 E CA 1.165 57.568 56.400 0.005 0.000 0.800 25 E CB -0.195 29.499 29.700 -0.009 0.000 0.746 25 E HN 0.689 nan 8.360 nan 0.000 0.452 26 I N 0.402 120.963 120.570 -0.016 0.000 2.179 26 I HA -0.296 3.866 4.170 -0.012 0.000 0.242 26 I C 2.575 178.691 176.117 -0.002 0.000 1.088 26 I CA 1.132 62.407 61.300 -0.041 0.000 1.357 26 I CB -0.261 37.753 38.000 0.024 0.000 1.051 26 I HN 0.064 nan 8.210 nan 0.000 0.409 27 R N 0.438 120.976 120.500 0.063 0.000 2.081 27 R HA -0.131 4.201 4.340 -0.012 0.000 0.235 27 R C 2.477 178.809 176.300 0.054 0.000 1.131 27 R CA 1.253 57.419 56.100 0.111 0.000 0.960 27 R CB -0.278 30.150 30.300 0.213 0.000 0.856 27 R HN 0.369 nan 8.270 nan 0.000 0.436 28 R N -0.364 120.153 120.500 0.028 0.000 2.081 28 R HA -0.152 4.180 4.340 -0.012 0.000 0.235 28 R C 2.153 178.410 176.300 -0.071 0.000 1.131 28 R CA 1.475 57.573 56.100 -0.003 0.000 0.960 28 R CB -0.457 29.843 30.300 -0.000 0.000 0.856 28 R HN 0.210 nan 8.270 nan 0.000 0.436 29 F N 0.760 120.538 119.950 -0.287 0.000 2.095 29 F HA -0.232 4.287 4.527 -0.013 0.000 0.298 29 F C 1.751 177.204 175.800 -0.578 0.000 1.104 29 F CA 1.637 59.346 58.000 -0.484 0.000 1.232 29 F CB -0.252 38.316 39.000 -0.719 0.000 0.987 29 F HN -0.134 nan 8.300 nan 0.000 0.475 30 F N -0.004 119.766 119.950 -0.299 0.000 2.234 30 F HA 0.009 4.529 4.527 -0.012 0.000 0.296 30 F C 2.529 178.197 175.800 -0.220 0.000 1.089 30 F CA 0.794 58.536 58.000 -0.430 0.000 1.343 30 F CB -1.047 37.386 39.000 -0.946 0.000 1.040 30 F HN 0.054 nan 8.300 nan 0.000 0.498 31 A N 0.150 122.986 122.820 0.028 0.000 1.908 31 A HA -0.217 4.095 4.320 -0.012 0.000 0.218 31 A C 1.829 179.394 177.584 -0.031 0.000 1.181 31 A CA 2.156 54.223 52.037 0.049 0.000 0.627 31 A CB -0.803 18.234 19.000 0.060 0.000 0.818 31 A HN 0.249 nan 8.150 nan 0.000 0.445 32 D N -0.713 119.614 120.400 -0.121 0.000 2.218 32 D HA -0.076 4.556 4.640 -0.012 0.000 0.204 32 D C 1.790 177.990 176.300 -0.167 0.000 0.976 32 D CA 0.941 54.850 54.000 -0.151 0.000 0.853 32 D CB -0.192 40.476 40.800 -0.219 0.000 0.939 32 D HN 0.465 nan 8.370 nan 0.000 0.481 33 R N -0.727 119.647 120.500 -0.209 0.000 2.393 33 R HA 0.253 4.585 4.340 -0.012 0.000 0.244 33 R C 1.027 177.315 176.300 -0.020 0.000 0.920 33 R CA 0.356 56.362 56.100 -0.155 0.000 1.076 33 R CB 0.633 30.764 30.300 -0.281 0.000 1.119 33 R HN 0.045 nan 8.270 nan 0.000 0.524 34 G N 1.233 110.039 108.800 0.010 0.000 2.225 34 G HA2 -0.253 3.699 3.960 -0.012 0.000 0.267 34 G HA3 -0.253 3.699 3.960 -0.012 0.000 0.267 34 G C 0.061 175.028 174.900 0.111 0.000 1.024 34 G CA 0.176 45.312 45.100 0.061 0.000 0.784 34 G HN 0.148 nan 8.290 nan 0.000 0.507 35 V N 0.754 120.767 119.914 0.165 0.000 2.465 35 V HA 0.587 4.699 4.120 -0.012 0.000 0.279 35 V C 0.756 177.030 176.094 0.301 0.000 1.045 35 V CA -0.640 61.804 62.300 0.240 0.000 0.938 35 V CB 1.621 33.637 31.823 0.323 0.000 0.986 35 V HN 0.530 nan 8.190 nan 0.000 0.467 36 L N 4.348 125.692 121.223 0.203 0.000 2.349 36 L HA 0.442 4.775 4.340 -0.012 0.000 0.275 36 L C 0.210 177.050 176.870 -0.049 0.000 1.115 36 L CA 0.374 55.279 54.840 0.109 0.000 0.820 36 L CB 0.932 43.020 42.059 0.048 0.000 1.135 36 L HN 0.809 nan 8.230 nan 0.000 0.445 37 E N 4.014 124.059 120.200 -0.258 0.000 2.283 37 E HA 0.522 4.865 4.350 -0.012 0.000 0.278 37 E C -1.024 175.338 176.600 -0.397 0.000 1.027 37 E CA -0.721 55.198 56.400 -0.801 0.000 0.843 37 E CB 1.160 30.304 29.700 -0.927 0.000 1.062 37 E HN 0.621 nan 8.360 nan 0.000 0.401 38 V N 0.619 120.310 119.914 -0.371 0.000 3.126 38 V HA 0.660 4.773 4.120 -0.012 0.000 0.314 38 V C -0.853 175.140 176.094 -0.169 0.000 1.138 38 V CA -0.848 61.337 62.300 -0.192 0.000 1.034 38 V CB 1.935 33.694 31.823 -0.107 0.000 1.075 38 V HN 0.755 nan 8.190 nan 0.000 0.442 39 E N 0.905 121.039 120.200 -0.110 0.000 2.246 39 E HA 0.662 5.005 4.350 -0.012 0.000 0.266 39 E C -0.889 175.664 176.600 -0.078 0.000 0.880 39 E CA -0.537 55.810 56.400 -0.088 0.000 0.762 39 E CB 2.377 32.029 29.700 -0.080 0.000 1.180 39 E HN 1.088 nan 8.360 nan 0.000 0.416 40 T N -0.546 113.962 114.554 -0.077 0.000 2.887 40 T HA 0.627 4.970 4.350 -0.012 0.000 0.292 40 T C -2.632 171.960 174.700 -0.179 0.000 1.087 40 T CA -2.336 59.690 62.100 -0.124 0.000 1.009 40 T CB 1.243 70.080 68.868 -0.051 0.000 1.203 40 T HN 0.033 nan 8.240 nan 0.000 0.518 41 P HA 0.284 nan 4.420 nan 0.000 0.267 41 P C 0.215 177.436 177.300 -0.132 0.000 1.200 41 P CA -0.508 62.419 63.100 -0.288 0.000 0.772 41 P CB 0.212 31.631 31.700 -0.469 0.000 0.855 42 C N 0.698 119.960 119.300 -0.062 0.000 2.563 42 C HA 0.192 4.644 4.460 -0.012 0.000 0.268 42 C C 0.886 175.836 174.990 -0.066 0.000 1.365 42 C CA 0.352 59.387 59.018 0.029 0.000 1.754 42 C CB -1.101 26.696 27.740 0.094 0.000 1.932 42 C HN 0.494 nan 8.230 nan 0.000 0.536 43 M N -0.078 119.457 119.600 -0.108 0.000 2.465 43 M HA 0.455 4.927 4.480 -0.012 0.000 0.316 43 M C -0.517 175.764 176.300 -0.032 0.000 1.121 43 M CA 0.254 55.493 55.300 -0.103 0.000 0.934 43 M CB 1.923 34.412 32.600 -0.185 0.000 1.692 43 M HN -0.045 nan 8.290 nan 0.000 0.444 44 S N 0.071 115.800 115.700 0.049 0.000 2.546 44 S HA 0.315 4.777 4.470 -0.012 0.000 0.274 44 S C 0.000 174.681 174.600 0.134 0.000 1.121 44 S CA -0.554 57.722 58.200 0.126 0.000 0.887 44 S CB 1.991 65.323 63.200 0.221 0.000 1.094 44 S HN 0.869 nan 8.310 nan 0.000 0.474 45 Q N 1.038 120.911 119.800 0.122 0.000 2.436 45 Q HA 0.162 4.494 4.340 -0.012 0.000 0.209 45 Q C 0.699 176.824 176.000 0.208 0.000 0.965 45 Q CA 0.837 56.726 55.803 0.144 0.000 0.910 45 Q CB 0.102 28.902 28.738 0.104 0.000 0.980 45 Q HN 0.638 nan 8.270 nan 0.000 0.491 46 A N -0.183 122.736 122.820 0.166 0.000 2.282 46 A HA 0.663 4.976 4.320 -0.012 0.000 0.324 46 A C -0.170 177.410 177.584 -0.008 0.000 1.119 46 A CA -0.352 51.730 52.037 0.075 0.000 0.880 46 A CB 1.792 20.808 19.000 0.026 0.000 1.294 46 A HN 0.029 nan 8.150 nan 0.000 0.493 47 T N -1.928 112.490 114.554 -0.227 0.000 2.618 47 T HA 0.615 4.957 4.350 -0.012 0.000 0.286 47 T C -0.968 173.525 174.700 -0.345 0.000 1.027 47 T CA 0.332 62.196 62.100 -0.394 0.000 1.063 47 T CB 0.882 69.182 68.868 -0.947 0.000 1.440 47 T HN 1.665 nan 8.240 nan 0.000 0.505 48 V N 0.575 120.264 119.914 -0.376 0.000 2.881 48 V HA 0.746 4.858 4.120 -0.012 0.000 0.316 48 V C 1.038 176.936 176.094 -0.327 0.000 1.070 48 V CA 0.138 62.227 62.300 -0.352 0.000 0.976 48 V CB 1.081 32.698 31.823 -0.344 0.000 1.038 48 V HN 1.092 nan 8.190 nan 0.000 0.446 49 T N -2.426 111.939 114.554 -0.315 0.000 3.022 49 T HA 0.093 4.436 4.350 -0.012 0.000 0.250 49 T C 0.637 175.231 174.700 -0.178 0.000 1.060 49 T CA 0.416 62.371 62.100 -0.242 0.000 1.013 49 T CB -0.257 68.479 68.868 -0.219 0.000 0.982 49 T HN 0.861 nan 8.240 nan 0.000 0.508 50 D N 2.234 122.546 120.400 -0.146 0.000 2.752 50 D HA -0.104 4.529 4.640 -0.012 0.000 0.225 50 D C 1.089 177.236 176.300 -0.255 0.000 1.104 50 D CA 0.056 53.968 54.000 -0.148 0.000 0.832 50 D CB 0.499 41.239 40.800 -0.099 0.000 1.161 50 D HN 0.168 nan 8.370 nan 0.000 0.505 51 I N 3.755 124.122 120.570 -0.338 0.000 3.001 51 I HA -0.166 3.996 4.170 -0.012 0.000 0.268 51 I C 1.351 177.211 176.117 -0.428 0.000 1.267 51 I CA 0.835 61.895 61.300 -0.400 0.000 1.472 51 I CB -1.175 36.577 38.000 -0.414 0.000 1.089 51 I HN 0.489 nan 8.210 nan 0.000 0.468 52 H N -0.365 118.596 119.070 -0.180 0.000 2.551 52 H HA 0.264 4.812 4.556 -0.013 0.000 0.271 52 H C -0.110 175.078 175.328 -0.233 0.000 0.984 52 H CA -0.352 55.613 56.048 -0.139 0.000 1.164 52 H CB 0.593 30.337 29.762 -0.030 0.000 1.437 52 H HN 0.030 nan 8.280 nan 0.000 0.550 53 L N 0.687 121.724 121.223 -0.310 0.000 2.329 53 L HA 0.294 4.626 4.340 -0.012 0.000 0.279 53 L C -0.979 175.547 176.870 -0.572 0.000 1.014 53 L CA -0.548 54.132 54.840 -0.266 0.000 0.814 53 L CB 0.843 42.821 42.059 -0.134 0.000 1.257 53 L HN 0.071 nan 8.230 nan 0.000 0.424 54 F N 4.749 124.679 119.950 -0.033 0.000 2.513 54 F HA 0.451 4.969 4.527 -0.015 0.000 0.358 54 F C -1.995 173.737 175.800 -0.113 0.000 1.118 54 F CA -1.695 56.258 58.000 -0.079 0.000 1.037 54 F CB 1.335 40.275 39.000 -0.101 0.000 1.276 54 F HN 0.321 nan 8.300 nan 0.000 0.446 55 P HA 0.225 nan 4.420 nan 0.000 0.276 55 P C -0.723 176.591 177.300 0.023 0.000 1.252 55 P CA -0.303 62.845 63.100 0.079 0.000 0.802 55 P CB 1.145 32.911 31.700 0.110 0.000 1.035 56 F N -0.088 119.969 119.950 0.177 0.000 2.384 56 F HA 0.347 4.864 4.527 -0.017 0.000 0.338 56 F C 1.318 177.174 175.800 0.093 0.000 1.103 56 F CA 0.149 58.218 58.000 0.114 0.000 1.157 56 F CB 0.925 39.955 39.000 0.050 0.000 1.167 56 F HN 0.302 nan 8.300 nan 0.000 0.529 57 E N 0.999 121.325 120.200 0.211 0.000 2.238 57 E HA 0.546 4.888 4.350 -0.012 0.000 0.267 57 E C -1.327 175.247 176.600 -0.043 0.000 0.887 57 E CA -0.525 55.855 56.400 -0.033 0.000 0.769 57 E CB 2.058 31.701 29.700 -0.094 0.000 1.187 57 E HN 0.633 nan 8.360 nan 0.000 0.416 58 T N 1.947 116.420 114.554 -0.135 0.000 2.889 58 T HA 0.447 4.790 4.350 -0.012 0.000 0.315 58 T C -1.684 172.967 174.700 -0.083 0.000 1.291 58 T CA -0.757 61.293 62.100 -0.083 0.000 1.028 58 T CB 1.276 70.095 68.868 -0.082 0.000 1.235 58 T HN 0.426 nan 8.240 nan 0.000 0.491 59 R N 2.505 122.986 120.500 -0.031 0.000 2.294 59 R HA 0.662 4.994 4.340 -0.012 0.000 0.319 59 R C -1.472 174.878 176.300 0.083 0.000 0.984 59 R CA -0.714 55.385 56.100 -0.000 0.000 0.861 59 R CB 0.274 30.564 30.300 -0.016 0.000 1.104 59 R HN 0.469 nan 8.270 nan 0.000 0.451 60 F N 5.836 125.740 119.950 -0.077 0.000 2.443 60 F HA 0.224 4.739 4.527 -0.020 0.000 0.335 60 F C 1.123 176.895 175.800 -0.047 0.000 1.104 60 F CA -1.130 56.833 58.000 -0.062 0.000 1.013 60 F CB 1.316 40.279 39.000 -0.062 0.000 1.136 60 F HN 0.426 nan 8.300 nan 0.000 0.470 61 V N 3.667 123.259 119.914 -0.536 0.000 2.380 61 V HA 0.157 4.270 4.120 -0.012 0.000 0.251 61 V C 1.159 176.801 176.094 -0.754 0.000 1.063 61 V CA 1.116 63.085 62.300 -0.552 0.000 1.055 61 V CB -1.905 29.694 31.823 -0.373 0.000 0.657 61 V HN 1.699 nan 8.190 nan 0.000 0.455 62 G N 0.666 108.529 108.800 -1.563 0.000 2.728 62 G HA2 -0.066 3.886 3.960 -0.012 0.000 0.294 62 G HA3 -0.066 3.886 3.960 -0.012 0.000 0.294 62 G C -1.869 172.761 174.900 -0.450 0.000 1.342 62 G CA -0.308 44.253 45.100 -0.898 0.000 0.866 62 G HN 0.797 nan 8.290 nan 0.000 0.534 68 G N 0.369 109.090 108.800 -0.132 0.000 2.760 68 G HA2 0.408 4.361 3.960 -0.012 0.000 0.236 68 G HA3 0.408 4.361 3.960 -0.012 0.000 0.236 68 G C -0.221 174.634 174.900 -0.075 0.000 1.243 68 G CA 0.029 45.042 45.100 -0.144 0.000 0.850 68 G HN 0.508 nan 8.290 nan 0.000 0.595 69 I N 0.377 120.927 120.570 -0.033 0.000 2.656 69 I HA 0.158 4.321 4.170 -0.012 0.000 0.292 69 I C -0.957 175.187 176.117 0.044 0.000 1.144 69 I CA -1.053 60.273 61.300 0.044 0.000 1.038 69 I CB 2.338 40.434 38.000 0.159 0.000 1.244 69 I HN 0.275 nan 8.210 nan 0.000 0.420 70 N N 6.437 125.131 118.700 -0.011 0.000 2.470 70 N HA 0.461 5.194 4.740 -0.012 0.000 0.268 70 N C -0.926 174.474 175.510 -0.183 0.000 1.136 70 N CA -0.029 52.947 53.050 -0.124 0.000 0.961 70 N CB 1.048 39.426 38.487 -0.181 0.000 1.067 70 N HN 0.396 nan 8.380 nan 0.000 0.468 71 L N 2.394 123.470 121.223 -0.244 0.000 2.334 71 L HA 0.483 4.815 4.340 -0.012 0.000 0.273 71 L C -0.635 175.982 176.870 -0.421 0.000 1.013 71 L CA -0.923 53.781 54.840 -0.227 0.000 0.816 71 L CB 0.914 42.894 42.059 -0.131 0.000 1.278 71 L HN 0.395 nan 8.230 nan 0.000 0.431 72 Y N 1.603 121.898 120.300 -0.009 0.000 2.409 72 Y HA 0.495 5.046 4.550 0.001 0.000 0.339 72 Y C 0.065 175.951 175.900 -0.023 0.000 1.033 72 Y CA -0.741 57.359 58.100 0.001 0.000 1.094 72 Y CB 1.629 40.089 38.460 0.000 0.000 1.210 72 Y HN 0.291 nan 8.280 nan 0.000 0.456 73 L N 3.838 125.138 121.223 0.129 0.000 2.418 73 L HA 0.304 4.637 4.340 -0.012 0.000 0.265 73 L C -0.153 176.809 176.870 0.152 0.000 1.143 73 L CA -0.630 54.205 54.840 -0.009 0.000 0.809 73 L CB 0.419 42.316 42.059 -0.270 0.000 1.124 73 L HN 0.469 nan 8.230 nan 0.000 0.456 74 M N 1.428 121.139 119.600 0.184 0.000 2.120 74 M HA 0.107 4.579 4.480 -0.012 0.000 0.354 74 M C 1.272 177.707 176.300 0.225 0.000 1.287 74 M CA -0.117 55.290 55.300 0.179 0.000 1.103 74 M CB 0.930 33.621 32.600 0.151 0.000 1.623 74 M HN 0.766 nan 8.290 nan 0.000 0.471 75 T N -0.695 113.935 114.554 0.127 0.000 2.867 75 T HA -0.006 4.336 4.350 -0.012 0.000 0.268 75 T C 0.807 175.554 174.700 0.078 0.000 1.057 75 T CA 0.989 63.166 62.100 0.128 0.000 1.136 75 T CB -0.014 68.894 68.868 0.068 0.000 0.874 75 T HN 0.725 nan 8.240 nan 0.000 0.466 76 S N 0.401 116.110 115.700 0.015 0.000 2.565 76 S HA 0.536 4.998 4.470 -0.012 0.000 0.269 76 S C -2.945 171.676 174.600 0.035 0.000 1.153 76 S CA -1.177 57.038 58.200 0.026 0.000 0.835 76 S CB 1.808 65.040 63.200 0.053 0.000 1.122 76 S HN 0.026 nan 8.310 nan 0.000 0.462 77 P HA 0.111 nan 4.420 nan 0.000 0.249 77 P C 0.964 178.365 177.300 0.169 0.000 1.241 77 P CA 0.181 63.365 63.100 0.140 0.000 0.781 77 P CB 0.069 31.844 31.700 0.126 0.000 1.088 78 E N 0.390 120.686 120.200 0.161 0.000 2.065 78 E HA -0.235 4.107 4.350 -0.012 0.000 0.201 78 E C 1.177 177.893 176.600 0.194 0.000 1.016 78 E CA 1.511 58.050 56.400 0.232 0.000 0.818 78 E CB -0.378 29.475 29.700 0.255 0.000 0.749 78 E HN 0.161 nan 8.360 nan 0.000 0.453 79 Y N 0.116 120.366 120.300 -0.082 0.000 2.242 79 Y HA -0.123 4.420 4.550 -0.012 0.000 0.291 79 Y C 2.329 178.083 175.900 -0.243 0.000 1.137 79 Y CA 1.469 59.456 58.100 -0.188 0.000 1.181 79 Y CB -1.107 37.197 38.460 -0.259 0.000 0.989 79 Y HN 0.322 nan 8.280 nan 0.000 0.527 80 H N -1.587 117.547 119.070 0.107 0.000 2.395 80 H HA -0.061 4.487 4.556 -0.013 0.000 0.299 80 H C 2.171 177.482 175.328 -0.029 0.000 1.070 80 H CA 1.413 57.478 56.048 0.029 0.000 1.356 80 H CB -0.212 29.561 29.762 0.019 0.000 1.401 80 H HN 0.205 nan 8.280 nan 0.000 0.524 81 M N 0.252 119.879 119.600 0.045 0.000 2.229 81 M HA -0.124 4.349 4.480 -0.012 0.000 0.264 81 M C 1.808 177.948 176.300 -0.268 0.000 1.063 81 M CA 1.420 56.657 55.300 -0.106 0.000 1.114 81 M CB -0.008 32.530 32.600 -0.104 0.000 1.387 81 M HN 0.143 nan 8.290 nan 0.000 0.420 82 K N 0.044 120.276 120.400 -0.279 0.000 2.097 82 K HA -0.099 4.214 4.320 -0.012 0.000 0.205 82 K C 2.043 178.554 176.600 -0.149 0.000 1.050 82 K CA 1.145 57.277 56.287 -0.259 0.000 0.938 82 K CB -0.069 32.300 32.500 -0.219 0.000 0.718 82 K HN 0.284 nan 8.250 nan 0.000 0.442 83 R N 0.674 121.118 120.500 -0.093 0.000 2.081 83 R HA -0.074 4.258 4.340 -0.012 0.000 0.235 83 R C 2.311 178.587 176.300 -0.039 0.000 1.131 83 R CA 1.170 57.240 56.100 -0.051 0.000 0.960 83 R CB -0.386 29.908 30.300 -0.009 0.000 0.856 83 R HN 0.128 nan 8.270 nan 0.000 0.436 84 L N 0.563 121.765 121.223 -0.036 0.000 2.012 84 L HA -0.228 4.105 4.340 -0.012 0.000 0.210 84 L C 2.381 179.225 176.870 -0.045 0.000 1.073 84 L CA 1.326 56.148 54.840 -0.031 0.000 0.748 84 L CB -0.459 41.584 42.059 -0.026 0.000 0.891 84 L HN 0.211 nan 8.230 nan 0.000 0.431 85 L N -0.451 120.722 121.223 -0.083 0.000 2.012 85 L HA -0.242 4.090 4.340 -0.012 0.000 0.210 85 L C 2.822 179.660 176.870 -0.053 0.000 1.073 85 L CA 1.373 56.166 54.840 -0.077 0.000 0.748 85 L CB -0.729 41.249 42.059 -0.134 0.000 0.891 85 L HN 0.262 nan 8.230 nan 0.000 0.431 86 A N -0.310 122.474 122.820 -0.061 0.000 2.019 86 A HA -0.089 4.223 4.320 -0.012 0.000 0.219 86 A C 2.314 179.884 177.584 -0.023 0.000 1.164 86 A CA 1.556 53.567 52.037 -0.043 0.000 0.644 86 A CB -0.578 18.392 19.000 -0.051 0.000 0.805 86 A HN 0.411 nan 8.150 nan 0.000 0.449 87 A N -1.976 120.831 122.820 -0.021 0.000 2.238 87 A HA 0.427 4.740 4.320 -0.012 0.000 0.208 87 A C 1.606 179.189 177.584 -0.000 0.000 1.177 87 A CA 1.161 53.193 52.037 -0.008 0.000 0.804 87 A CB -0.703 18.293 19.000 -0.007 0.000 0.823 87 A HN 1.818 nan 8.150 nan 0.000 0.482 88 G N -2.543 106.258 108.800 0.001 0.000 2.138 88 G HA2 -0.258 3.694 3.960 -0.012 0.000 0.193 88 G HA3 -0.258 3.694 3.960 -0.012 0.000 0.193 88 G C 0.910 175.821 174.900 0.019 0.000 0.998 88 G CA 0.257 45.366 45.100 0.015 0.000 0.668 88 G HN 0.478 nan 8.290 nan 0.000 0.516 89 C N 0.182 119.488 119.300 0.010 0.000 2.403 89 C HA 0.383 4.836 4.460 -0.012 0.000 0.277 89 C C 2.489 177.500 174.990 0.034 0.000 1.248 89 C CA 2.723 61.750 59.018 0.015 0.000 1.762 89 C CB -1.253 26.488 27.740 0.002 0.000 2.014 89 C HN 2.380 nan 8.230 nan 0.000 0.486 90 G N -0.382 108.442 108.800 0.040 0.000 2.693 90 G HA2 -0.157 3.796 3.960 -0.012 0.000 0.226 90 G HA3 -0.157 3.796 3.960 -0.012 0.000 0.226 90 G C -2.740 172.207 174.900 0.078 0.000 1.354 90 G CA -0.276 44.861 45.100 0.063 0.000 0.873 90 G HN 0.318 nan 8.290 nan 0.000 0.562 91 P HA 0.429 nan 4.420 nan 0.000 0.267 91 P C 0.066 177.459 177.300 0.155 0.000 1.209 91 P CA 0.626 63.803 63.100 0.129 0.000 0.763 91 P CB 0.871 32.637 31.700 0.110 0.000 0.816 92 V N 1.895 121.929 119.914 0.199 0.000 2.971 92 V HA 0.787 4.900 4.120 -0.012 0.000 0.309 92 V C -0.611 175.618 176.094 0.225 0.000 1.130 92 V CA -1.212 61.184 62.300 0.160 0.000 0.964 92 V CB 1.801 33.680 31.823 0.093 0.000 1.029 92 V HN 0.456 nan 8.190 nan 0.000 0.427 93 F N 0.906 120.798 119.950 -0.096 0.000 2.598 93 F HA 0.925 5.445 4.527 -0.012 0.000 0.327 93 F C -0.514 175.235 175.800 -0.084 0.000 1.057 93 F CA -0.984 56.897 58.000 -0.200 0.000 0.957 93 F CB 2.083 40.568 39.000 -0.859 0.000 1.278 93 F HN 0.812 nan 8.300 nan 0.000 0.484 94 Q N 2.082 121.858 119.800 -0.039 0.000 2.315 94 Q HA 0.566 4.899 4.340 -0.012 0.000 0.273 94 Q C -2.242 173.795 176.000 0.061 0.000 1.053 94 Q CA -0.744 54.991 55.803 -0.113 0.000 0.817 94 Q CB 2.359 31.082 28.738 -0.025 0.000 1.326 94 Q HN 0.975 nan 8.270 nan 0.000 0.423 95 L N 4.518 125.756 121.223 0.026 0.000 2.313 95 L HA 0.541 4.874 4.340 -0.012 0.000 0.273 95 L C -0.630 176.244 176.870 0.007 0.000 1.028 95 L CA -0.716 54.170 54.840 0.077 0.000 0.871 95 L CB 0.604 42.745 42.059 0.137 0.000 1.242 95 L HN 0.770 nan 8.230 nan 0.000 0.434 96 C N 0.591 119.878 119.300 -0.022 0.000 2.719 96 C HA 0.780 5.232 4.460 -0.012 0.000 0.327 96 C C 0.014 174.912 174.990 -0.153 0.000 1.238 96 C CA -1.361 57.618 59.018 -0.065 0.000 1.727 96 C CB 1.755 29.465 27.740 -0.050 0.000 2.256 96 C HN 0.749 nan 8.230 nan 0.000 0.489 97 R N 1.387 121.774 120.500 -0.188 0.000 2.298 97 R HA 0.615 4.948 4.340 -0.012 0.000 0.310 97 R C -0.207 175.732 176.300 -0.601 0.000 1.068 97 R CA 0.545 56.392 56.100 -0.422 0.000 0.957 97 R CB 0.500 30.560 30.300 -0.399 0.000 1.003 97 R HN 0.963 nan 8.270 nan 0.000 0.454 98 S N 3.338 118.489 115.700 -0.914 0.000 2.607 98 S HA 0.655 5.118 4.470 -0.012 0.000 0.303 98 S C -1.315 172.747 174.600 -0.897 0.000 1.086 98 S CA -0.457 57.271 58.200 -0.787 0.000 0.995 98 S CB 0.914 63.562 63.200 -0.919 0.000 1.084 98 S HN 0.431 nan 8.310 nan 0.000 0.507 99 F N 1.338 121.270 119.950 -0.031 0.000 2.562 99 F HA 0.517 5.042 4.527 -0.004 0.000 0.319 99 F C 0.234 176.273 175.800 0.400 0.000 1.154 99 F CA -0.677 57.464 58.000 0.236 0.000 0.931 99 F CB 1.538 40.674 39.000 0.226 0.000 1.198 99 F HN 0.201 nan 8.300 nan 0.000 0.444 100 R N 1.514 122.406 120.500 0.654 0.000 2.502 100 R HA 0.259 4.591 4.340 -0.012 0.000 0.300 100 R C -0.882 175.544 176.300 0.211 0.000 0.984 100 R CA -0.982 55.361 56.100 0.407 0.000 0.882 100 R CB 1.847 32.380 30.300 0.389 0.000 1.180 100 R HN 0.376 nan 8.270 nan 0.000 0.444 101 N N 4.094 122.635 118.700 -0.264 0.000 2.671 101 N HA -0.032 4.701 4.740 -0.012 0.000 0.274 101 N C -0.984 174.413 175.510 -0.189 0.000 1.188 101 N CA 0.268 52.908 53.050 -0.683 0.000 1.065 101 N CB 0.285 38.215 38.487 -0.929 0.000 1.415 101 N HN 0.603 nan 8.380 nan 0.000 0.511 102 E N 0.701 120.888 120.200 -0.021 0.000 2.331 102 E HA 0.207 4.550 4.350 -0.012 0.000 0.275 102 E C -0.789 175.819 176.600 0.013 0.000 0.895 102 E CA -0.976 55.404 56.400 -0.034 0.000 0.753 102 E CB 1.131 30.818 29.700 -0.021 0.000 1.216 102 E HN 0.411 nan 8.360 nan 0.000 0.434 103 E N 3.493 123.672 120.200 -0.036 0.000 2.459 103 E HA -0.045 4.297 4.350 -0.012 0.000 0.264 103 E C -0.031 176.583 176.600 0.023 0.000 1.055 103 E CA -0.279 56.119 56.400 -0.004 0.000 0.957 103 E CB 0.766 30.444 29.700 -0.037 0.000 0.952 103 E HN 0.573 nan 8.360 nan 0.000 0.448 104 M N 2.181 121.813 119.600 0.053 0.000 2.245 104 M HA 0.238 4.711 4.480 -0.012 0.000 0.344 104 M C -0.084 176.242 176.300 0.043 0.000 1.170 104 M CA 0.653 55.995 55.300 0.071 0.000 1.135 104 M CB 0.344 32.985 32.600 0.069 0.000 1.574 104 M HN 0.741 nan 8.290 nan 0.000 0.452 105 G N 3.200 112.043 108.800 0.073 0.000 2.766 105 G HA2 0.424 4.376 3.960 -0.012 0.000 0.288 105 G HA3 0.424 4.376 3.960 -0.012 0.000 0.288 105 G C -0.138 174.762 174.900 -0.001 0.000 1.408 105 G CA -0.731 44.392 45.100 0.038 0.000 0.852 105 G HN 0.794 nan 8.290 nan 0.000 0.487 106 R N -0.905 119.524 120.500 -0.119 0.000 2.133 106 R HA -0.072 4.261 4.340 -0.012 0.000 0.247 106 R C 1.319 177.521 176.300 -0.163 0.000 1.151 106 R CA 1.731 57.693 56.100 -0.230 0.000 0.971 106 R CB -0.099 29.915 30.300 -0.477 0.000 0.866 106 R HN 0.520 nan 8.270 nan 0.000 0.447 107 H N -1.845 117.227 119.070 0.003 0.000 2.784 107 H HA 0.308 4.857 4.556 -0.013 0.000 0.273 107 H C -0.423 174.686 175.328 -0.365 0.000 1.112 107 H CA -0.149 55.801 56.048 -0.164 0.000 1.162 107 H CB 0.208 29.835 29.762 -0.225 0.000 1.586 107 H HN 0.212 nan 8.280 nan 0.000 0.548 108 H N -0.115 118.965 119.070 0.017 0.000 2.806 108 H HA 0.413 4.962 4.556 -0.013 0.000 0.367 108 H C -0.585 174.751 175.328 0.014 0.000 1.136 108 H CA -0.669 55.360 56.048 -0.032 0.000 1.178 108 H CB 1.756 31.499 29.762 -0.030 0.000 1.718 108 H HN 0.025 nan 8.280 nan 0.000 0.540 109 N N 1.561 120.355 118.700 0.157 0.000 2.225 109 N HA 0.281 5.014 4.740 -0.012 0.000 0.298 109 N C -2.094 173.580 175.510 0.273 0.000 1.076 109 N CA -2.137 51.025 53.050 0.188 0.000 0.792 109 N CB 2.307 40.893 38.487 0.164 0.000 1.498 109 N HN 0.233 nan 8.380 nan 0.000 0.474 110 P HA -0.095 nan 4.420 nan 0.000 0.222 110 P C -0.870 176.691 177.300 0.435 0.000 1.147 110 P CA 1.153 64.514 63.100 0.435 0.000 0.790 110 P CB 0.007 32.017 31.700 0.517 0.000 0.780 111 E N 0.405 120.751 120.200 0.244 0.000 2.210 111 E HA 0.545 4.887 4.350 -0.012 0.000 0.266 111 E C -0.816 175.835 176.600 0.085 0.000 0.883 111 E CA -1.112 55.274 56.400 -0.023 0.000 0.761 111 E CB 1.623 31.200 29.700 -0.206 0.000 1.156 111 E HN 0.045 nan 8.360 nan 0.000 0.412 112 F N -1.280 118.554 119.950 -0.194 0.000 2.686 112 F HA 0.549 5.068 4.527 -0.013 0.000 0.311 112 F C -1.096 174.634 175.800 -0.117 0.000 1.128 112 F CA -1.137 56.803 58.000 -0.099 0.000 0.946 112 F CB 1.459 40.439 39.000 -0.034 0.000 1.336 112 F HN 0.196 nan 8.300 nan 0.000 0.457 113 T N 3.229 117.796 114.554 0.023 0.000 2.780 113 T HA 0.471 4.814 4.350 -0.012 0.000 0.294 113 T C -0.541 174.175 174.700 0.026 0.000 0.949 113 T CA -0.103 61.964 62.100 -0.056 0.000 1.074 113 T CB 0.747 69.629 68.868 0.023 0.000 0.910 113 T HN 0.680 nan 8.240 nan 0.000 0.501 114 M N 4.451 124.000 119.600 -0.086 0.000 2.336 114 M HA 0.584 5.056 4.480 -0.012 0.000 0.342 114 M C -1.304 175.056 176.300 0.100 0.000 1.128 114 M CA -1.200 54.128 55.300 0.048 0.000 1.016 114 M CB 1.063 33.644 32.600 -0.031 0.000 1.665 114 M HN 0.470 nan 8.290 nan 0.000 0.445 115 L N 4.663 125.992 121.223 0.177 0.000 2.262 115 L HA 0.574 4.907 4.340 -0.012 0.000 0.288 115 L C -1.135 175.906 176.870 0.286 0.000 1.035 115 L CA 0.255 55.245 54.840 0.250 0.000 0.820 115 L CB 0.810 43.051 42.059 0.304 0.000 1.204 115 L HN 0.837 nan 8.230 nan 0.000 0.424 116 E N 4.738 125.089 120.200 0.252 0.000 2.187 116 E HA 0.591 4.933 4.350 -0.012 0.000 0.268 116 E C -1.867 174.902 176.600 0.282 0.000 0.896 116 E CA -0.745 55.772 56.400 0.194 0.000 0.766 116 E CB 1.157 30.948 29.700 0.152 0.000 1.142 116 E HN 0.658 nan 8.360 nan 0.000 0.408 117 W N 3.535 124.731 121.300 -0.173 0.000 3.083 117 W HA 0.636 5.288 4.660 -0.013 0.000 0.333 117 W C -2.058 174.221 176.519 -0.400 0.000 1.217 117 W CA -0.844 56.406 57.345 -0.159 0.000 1.170 117 W CB 0.866 30.240 29.460 -0.144 0.000 1.437 117 W HN 0.330 nan 8.180 nan 0.000 0.557 118 Y N 1.998 122.441 120.300 0.238 0.000 2.442 118 Y HA 0.600 5.142 4.550 -0.013 0.000 0.344 118 Y C -0.001 175.954 175.900 0.092 0.000 0.976 118 Y CA -1.302 56.853 58.100 0.091 0.000 1.040 118 Y CB 2.102 40.600 38.460 0.063 0.000 1.228 118 Y HN 0.232 nan 8.280 nan 0.000 0.451 119 R N 3.249 123.817 120.500 0.114 0.000 2.407 119 R HA 0.359 4.692 4.340 -0.012 0.000 0.298 119 R C -3.110 173.179 176.300 -0.018 0.000 1.166 119 R CA -2.485 53.554 56.100 -0.101 0.000 1.006 119 R CB 1.242 31.249 30.300 -0.489 0.000 1.145 119 R HN 0.375 nan 8.270 nan 0.000 0.538 120 P HA 0.024 nan 4.420 nan 0.000 0.265 120 P C -0.527 176.714 177.300 -0.098 0.000 1.193 120 P CA 0.388 63.364 63.100 -0.206 0.000 0.765 120 P CB 0.248 31.756 31.700 -0.320 0.000 0.823 121 H N -1.321 117.899 119.070 0.251 0.000 3.395 121 H HA -0.222 4.327 4.556 -0.012 0.000 0.222 121 H C -0.447 175.094 175.328 0.354 0.000 1.099 121 H CA 0.577 56.781 56.048 0.260 0.000 1.182 121 H CB -2.694 27.194 29.762 0.209 0.000 1.188 121 H HN 0.395 nan 8.280 nan 0.000 0.317 122 Y N 2.681 123.077 120.300 0.159 0.000 2.313 122 Y HA 0.285 4.828 4.550 -0.012 0.000 0.332 122 Y C 0.920 176.867 175.900 0.078 0.000 1.071 122 Y CA -1.376 56.800 58.100 0.125 0.000 1.169 122 Y CB 0.619 39.164 38.460 0.141 0.000 1.192 122 Y HN 0.251 nan 8.280 nan 0.000 0.487 123 D N 0.910 121.384 120.400 0.123 0.000 2.433 123 D HA 0.030 4.662 4.640 -0.012 0.000 0.255 123 D C 1.401 177.709 176.300 0.013 0.000 1.226 123 D CA -0.505 53.494 54.000 -0.001 0.000 1.015 123 D CB 0.526 41.315 40.800 -0.018 0.000 1.091 123 D HN 0.609 nan 8.370 nan 0.000 0.527 124 M N -0.434 119.094 119.600 -0.120 0.000 2.149 124 M HA -0.223 4.250 4.480 -0.012 0.000 0.261 124 M C 1.334 177.381 176.300 -0.423 0.000 1.064 124 M CA 1.511 56.690 55.300 -0.202 0.000 1.102 124 M CB -0.237 32.175 32.600 -0.314 0.000 1.369 124 M HN 0.505 nan 8.290 nan 0.000 0.408 125 Y N -0.665 119.522 120.300 -0.188 0.000 2.200 125 Y HA -0.163 4.380 4.550 -0.012 0.000 0.290 125 Y C 2.614 178.365 175.900 -0.249 0.000 1.137 125 Y CA 1.664 59.587 58.100 -0.296 0.000 1.163 125 Y CB -0.638 37.661 38.460 -0.268 0.000 0.988 125 Y HN 0.243 nan 8.280 nan 0.000 0.518 126 R N 0.209 120.699 120.500 -0.017 0.000 2.096 126 R HA -0.171 4.162 4.340 -0.012 0.000 0.235 126 R C 2.069 178.416 176.300 0.078 0.000 1.127 126 R CA 1.153 57.215 56.100 -0.063 0.000 0.968 126 R CB -0.433 29.719 30.300 -0.247 0.000 0.861 126 R HN 0.328 nan 8.270 nan 0.000 0.440 127 L N 0.461 121.766 121.223 0.137 0.000 2.056 127 L HA -0.072 4.261 4.340 -0.012 0.000 0.207 127 L C 2.032 178.893 176.870 -0.016 0.000 1.078 127 L CA 1.682 56.648 54.840 0.210 0.000 0.749 127 L CB -0.269 41.922 42.059 0.220 0.000 0.901 127 L HN 0.228 nan 8.230 nan 0.000 0.433 128 M N -0.677 118.659 119.600 -0.440 0.000 2.082 128 M HA -0.273 4.200 4.480 -0.012 0.000 0.258 128 M C 2.089 178.058 176.300 -0.551 0.000 1.069 128 M CA 2.213 56.999 55.300 -0.856 0.000 1.102 128 M CB -0.777 31.054 32.600 -1.282 0.000 1.336 128 M HN 0.362 nan 8.290 nan 0.000 0.404 129 N N 0.377 118.885 118.700 -0.319 0.000 2.104 129 N HA -0.219 4.513 4.740 -0.012 0.000 0.190 129 N C 1.565 177.091 175.510 0.028 0.000 1.024 129 N CA 1.731 54.683 53.050 -0.164 0.000 0.853 129 N CB -0.069 38.357 38.487 -0.101 0.000 1.008 129 N HN 0.409 nan 8.380 nan 0.000 0.424 130 E N -0.634 119.671 120.200 0.175 0.000 2.077 130 E HA -0.118 4.224 4.350 -0.012 0.000 0.193 130 E C 1.750 178.613 176.600 0.438 0.000 0.989 130 E CA 1.056 57.686 56.400 0.384 0.000 0.800 130 E CB 0.039 30.090 29.700 0.585 0.000 0.746 130 E HN 0.172 nan 8.360 nan 0.000 0.452 131 V N 1.558 121.741 119.914 0.447 0.000 2.287 131 V HA -0.278 3.834 4.120 -0.012 0.000 0.248 131 V C 2.217 178.508 176.094 0.329 0.000 1.053 131 V CA 2.166 64.766 62.300 0.501 0.000 1.027 131 V CB -0.730 31.455 31.823 0.604 0.000 0.646 131 V HN 0.430 nan 8.190 nan 0.000 0.447 132 D N 0.337 120.906 120.400 0.282 0.000 2.104 132 D HA -0.225 4.407 4.640 -0.012 0.000 0.194 132 D C 1.773 178.127 176.300 0.090 0.000 0.994 132 D CA 1.782 55.901 54.000 0.198 0.000 0.830 132 D CB -0.265 40.554 40.800 0.031 0.000 0.959 132 D HN 0.418 nan 8.370 nan 0.000 0.452 133 D N -0.338 120.122 120.400 0.100 0.000 2.104 133 D HA -0.160 4.473 4.640 -0.012 0.000 0.194 133 D C 2.112 178.394 176.300 -0.030 0.000 0.994 133 D CA 0.678 54.747 54.000 0.115 0.000 0.830 133 D CB -0.537 40.422 40.800 0.265 0.000 0.959 133 D HN 0.269 nan 8.370 nan 0.000 0.452 134 L N 0.583 121.595 121.223 -0.351 0.000 2.046 134 L HA -0.108 4.225 4.340 -0.012 0.000 0.208 134 L C 2.186 178.839 176.870 -0.362 0.000 1.077 134 L CA 1.354 55.670 54.840 -0.873 0.000 0.747 134 L CB -0.505 40.848 42.059 -1.176 0.000 0.896 134 L HN 0.019 nan 8.230 nan 0.000 0.432 135 L N -1.002 120.124 121.223 -0.162 0.000 2.017 135 L HA -0.253 4.079 4.340 -0.012 0.000 0.208 135 L C 2.658 179.469 176.870 -0.098 0.000 1.073 135 L CA 1.555 56.332 54.840 -0.105 0.000 0.745 135 L CB -0.749 41.268 42.059 -0.070 0.000 0.894 135 L HN 0.382 nan 8.230 nan 0.000 0.432 136 Q N -0.471 119.287 119.800 -0.070 0.000 2.135 136 Q HA -0.300 4.032 4.340 -0.012 0.000 0.204 136 Q C 2.207 178.182 176.000 -0.042 0.000 0.981 136 Q CA 1.812 57.587 55.803 -0.046 0.000 0.856 136 Q CB -0.147 28.582 28.738 -0.016 0.000 0.902 136 Q HN 0.389 nan 8.270 nan 0.000 0.425 137 Q N 0.361 120.124 119.800 -0.061 0.000 2.046 137 Q HA -0.115 4.217 4.340 -0.012 0.000 0.200 137 Q C 1.875 177.840 176.000 -0.058 0.000 0.975 137 Q CA 1.554 57.328 55.803 -0.047 0.000 0.836 137 Q CB -0.046 28.668 28.738 -0.040 0.000 0.896 137 Q HN 0.207 nan 8.270 nan 0.000 0.428 138 V N 0.057 119.916 119.914 -0.092 0.000 2.346 138 V HA -0.126 3.987 4.120 -0.012 0.000 0.244 138 V C 2.105 178.183 176.094 -0.026 0.000 1.037 138 V CA 1.500 63.762 62.300 -0.063 0.000 1.029 138 V CB -0.375 31.399 31.823 -0.082 0.000 0.663 138 V HN 0.357 nan 8.190 nan 0.000 0.454 139 L N -0.445 120.764 121.223 -0.024 0.000 2.509 139 L HA 0.167 4.500 4.340 -0.012 0.000 0.222 139 L C 1.006 177.886 176.870 0.017 0.000 1.123 139 L CA 0.515 55.364 54.840 0.015 0.000 0.856 139 L CB -0.367 41.711 42.059 0.032 0.000 0.985 139 L HN 0.397 nan 8.230 nan 0.000 0.456 140 D N 0.530 120.928 120.400 -0.003 0.000 2.708 140 D HA -0.186 4.446 4.640 -0.012 0.000 0.236 140 D C 0.133 176.438 176.300 0.009 0.000 1.146 140 D CA 0.625 54.627 54.000 0.003 0.000 0.662 140 D CB -0.933 39.874 40.800 0.011 0.000 1.059 140 D HN 0.501 nan 8.370 nan 0.000 0.428 141 C N -1.644 117.647 119.300 -0.015 0.000 2.328 141 C HA 0.749 5.201 4.460 -0.012 0.000 0.378 141 C C 0.999 175.969 174.990 -0.033 0.000 1.249 141 C CA -1.012 57.991 59.018 -0.026 0.000 2.204 141 C CB 0.894 28.551 27.740 -0.138 0.000 2.218 141 C HN 0.377 nan 8.230 nan 0.000 0.564 142 Q N 1.254 121.038 119.800 -0.027 0.000 2.417 142 Q HA 0.323 4.655 4.340 -0.012 0.000 0.241 142 Q C -2.244 173.740 176.000 -0.025 0.000 1.008 142 Q CA -0.996 54.799 55.803 -0.013 0.000 0.901 142 Q CB 0.279 29.022 28.738 0.009 0.000 1.259 142 Q HN 0.513 nan 8.270 nan 0.000 0.489 143 P HA -0.083 nan 4.420 nan 0.000 0.265 143 P C -1.217 176.098 177.300 0.025 0.000 1.187 143 P CA 0.253 63.357 63.100 0.006 0.000 0.766 143 P CB 0.427 32.129 31.700 0.003 0.000 0.820 144 A N 3.054 125.913 122.820 0.065 0.000 2.445 144 A HA 0.248 4.561 4.320 -0.012 0.000 0.242 144 A C 0.418 178.080 177.584 0.131 0.000 1.075 144 A CA -0.245 51.880 52.037 0.147 0.000 0.777 144 A CB -0.226 19.015 19.000 0.401 0.000 1.013 144 A HN 0.635 nan 8.150 nan 0.000 0.493 145 E N 0.897 121.196 120.200 0.165 0.000 2.283 145 E HA 0.649 4.991 4.350 -0.012 0.000 0.267 145 E C -0.722 176.030 176.600 0.253 0.000 1.045 145 E CA -0.649 55.848 56.400 0.160 0.000 0.884 145 E CB 1.114 30.901 29.700 0.144 0.000 1.106 145 E HN 0.276 nan 8.360 nan 0.000 0.408 146 S N 0.811 116.641 115.700 0.216 0.000 2.547 146 S HA 0.629 5.092 4.470 -0.012 0.000 0.281 146 S C -0.998 173.804 174.600 0.336 0.000 1.118 146 S CA -0.943 57.440 58.200 0.304 0.000 0.947 146 S CB 0.732 64.024 63.200 0.152 0.000 1.053 146 S HN 0.577 nan 8.310 nan 0.000 0.482 147 L N -0.153 121.312 121.223 0.404 0.000 2.540 147 L HA 0.849 5.181 4.340 -0.012 0.000 0.256 147 L C -0.231 176.613 176.870 -0.043 0.000 1.001 147 L CA -1.063 53.938 54.840 0.269 0.000 0.843 147 L CB 1.753 43.916 42.059 0.173 0.000 1.436 147 L HN 0.619 nan 8.230 nan 0.000 0.410 148 S N -0.211 115.269 115.700 -0.366 0.000 2.614 148 S HA 0.210 4.673 4.470 -0.012 0.000 0.265 148 S C 0.847 175.318 174.600 -0.215 0.000 1.303 148 S CA -0.182 57.579 58.200 -0.732 0.000 1.000 148 S CB 0.679 63.586 63.200 -0.488 0.000 0.935 148 S HN 0.774 nan 8.310 nan 0.000 0.551 149 Y N 1.059 121.143 120.300 -0.360 0.000 2.139 149 Y HA -0.276 4.266 4.550 -0.013 0.000 0.282 149 Y C 2.835 178.723 175.900 -0.021 0.000 1.179 149 Y CA 2.485 60.423 58.100 -0.270 0.000 1.161 149 Y CB -0.303 37.857 38.460 -0.501 0.000 0.970 149 Y HN 0.912 nan 8.280 nan 0.000 0.511 150 Q N -0.254 119.606 119.800 0.100 0.000 2.050 150 Q HA -0.279 4.054 4.340 -0.012 0.000 0.202 150 Q C 2.219 178.280 176.000 0.101 0.000 0.980 150 Q CA 2.069 57.919 55.803 0.079 0.000 0.840 150 Q CB -0.174 28.593 28.738 0.049 0.000 0.898 150 Q HN 0.624 nan 8.270 nan 0.000 0.424 151 Q N -0.301 119.539 119.800 0.067 0.000 2.124 151 Q HA -0.163 4.169 4.340 -0.012 0.000 0.202 151 Q C 2.055 178.125 176.000 0.117 0.000 0.977 151 Q CA 1.344 57.195 55.803 0.080 0.000 0.850 151 Q CB -0.188 28.590 28.738 0.067 0.000 0.901 151 Q HN 0.478 nan 8.270 nan 0.000 0.429 152 A N 0.324 123.222 122.820 0.131 0.000 1.902 152 A HA -0.172 4.141 4.320 -0.012 0.000 0.217 152 A C 1.798 179.485 177.584 0.172 0.000 1.181 152 A CA 1.156 53.301 52.037 0.180 0.000 0.623 152 A CB -0.805 18.241 19.000 0.077 0.000 0.818 152 A HN 0.333 nan 8.150 nan 0.000 0.443 153 F N -0.037 119.887 119.950 -0.042 0.000 2.134 153 F HA -0.210 4.309 4.527 -0.013 0.000 0.299 153 F C 2.811 178.619 175.800 0.013 0.000 1.097 153 F CA 1.926 59.907 58.000 -0.033 0.000 1.264 153 F CB -0.261 38.690 39.000 -0.082 0.000 1.001 153 F HN 0.277 nan 8.300 nan 0.000 0.479 154 Q N -0.270 119.648 119.800 0.197 0.000 2.084 154 Q HA -0.179 4.153 4.340 -0.012 0.000 0.202 154 Q C 2.235 178.259 176.000 0.040 0.000 0.978 154 Q CA 1.513 57.377 55.803 0.102 0.000 0.844 154 Q CB -0.177 28.607 28.738 0.077 0.000 0.898 154 Q HN 0.373 nan 8.270 nan 0.000 0.426 155 R N -0.992 119.520 120.500 0.021 0.000 2.119 155 R HA -0.061 4.271 4.340 -0.012 0.000 0.222 155 R C 1.571 177.731 176.300 -0.234 0.000 1.088 155 R CA 1.175 57.207 56.100 -0.113 0.000 0.984 155 R CB 0.033 30.232 30.300 -0.169 0.000 0.884 155 R HN 0.380 nan 8.270 nan 0.000 0.447 156 H N -1.029 117.986 119.070 -0.092 0.000 2.516 156 H HA 0.191 4.740 4.556 -0.012 0.000 0.284 156 H C 1.304 176.532 175.328 -0.165 0.000 0.999 156 H CA 0.705 56.658 56.048 -0.158 0.000 1.303 156 H CB 0.574 30.212 29.762 -0.207 0.000 1.452 156 H HN -0.018 nan 8.280 nan 0.000 0.530 157 L N -0.133 121.086 121.223 -0.006 0.000 2.858 157 L HA 0.169 4.502 4.340 -0.012 0.000 0.251 157 L C -0.093 176.789 176.870 0.021 0.000 1.149 157 L CA 0.007 54.836 54.840 -0.019 0.000 0.955 157 L CB 0.567 42.604 42.059 -0.035 0.000 1.289 157 L HN 0.039 nan 8.230 nan 0.000 0.542 158 E N 1.091 121.306 120.200 0.024 0.000 2.539 158 E HA -0.216 4.127 4.350 -0.012 0.000 0.253 158 E C -0.351 176.285 176.600 0.061 0.000 1.145 158 E CA 1.005 57.423 56.400 0.030 0.000 0.738 158 E CB -1.631 28.073 29.700 0.007 0.000 1.308 158 E HN 0.716 nan 8.360 nan 0.000 0.409 159 I N -4.067 116.569 120.570 0.111 0.000 2.934 159 I HA 0.621 4.784 4.170 -0.012 0.000 0.306 159 I C -0.413 175.786 176.117 0.135 0.000 1.110 159 I CA -1.311 60.062 61.300 0.121 0.000 1.019 159 I CB 2.356 40.443 38.000 0.145 0.000 1.227 159 I HN -0.247 nan 8.210 nan 0.000 0.434 160 D N 5.406 125.849 120.400 0.073 0.000 2.412 160 D HA 0.349 4.981 4.640 -0.012 0.000 0.224 160 D C -1.772 174.507 176.300 -0.036 0.000 1.093 160 D CA -2.440 51.579 54.000 0.031 0.000 0.850 160 D CB 1.780 42.592 40.800 0.020 0.000 1.046 160 D HN 0.360 nan 8.370 nan 0.000 0.507 161 P HA -0.021 nan 4.420 nan 0.000 0.233 161 P C 1.264 178.469 177.300 -0.158 0.000 1.167 161 P CA 0.377 63.281 63.100 -0.326 0.000 0.770 161 P CB 0.530 31.738 31.700 -0.820 0.000 0.837 162 L N -0.503 120.666 121.223 -0.090 0.000 2.529 162 L HA 0.100 4.433 4.340 -0.012 0.000 0.223 162 L C 1.913 178.761 176.870 -0.038 0.000 1.113 162 L CA 1.151 55.955 54.840 -0.060 0.000 0.861 162 L CB -0.312 41.721 42.059 -0.043 0.000 1.012 162 L HN 0.126 nan 8.230 nan 0.000 0.461 163 S N -1.743 113.940 115.700 -0.029 0.000 2.648 163 S HA 0.266 4.728 4.470 -0.012 0.000 0.270 163 S C 0.821 175.418 174.600 -0.005 0.000 1.080 163 S CA 0.063 58.255 58.200 -0.013 0.000 1.159 163 S CB 0.316 63.512 63.200 -0.006 0.000 1.091 163 S HN 0.069 nan 8.310 nan 0.000 0.605 164 A N 3.056 125.873 122.820 -0.004 0.000 2.520 164 A HA 0.471 4.783 4.320 -0.012 0.000 0.245 164 A C 0.321 177.912 177.584 0.012 0.000 1.072 164 A CA 0.109 52.153 52.037 0.011 0.000 0.761 164 A CB -0.353 18.662 19.000 0.025 0.000 1.004 164 A HN 0.669 nan 8.150 nan 0.000 0.499 165 D N 1.790 122.200 120.400 0.017 0.000 2.411 165 D HA 0.176 4.809 4.640 -0.012 0.000 0.251 165 D C 0.804 177.120 176.300 0.027 0.000 1.201 165 D CA -0.293 53.719 54.000 0.018 0.000 0.996 165 D CB 0.525 41.334 40.800 0.016 0.000 1.101 165 D HN 0.438 nan 8.370 nan 0.000 0.504 166 K N -0.984 119.432 120.400 0.027 0.000 2.097 166 K HA -0.099 4.213 4.320 -0.012 0.000 0.206 166 K C 1.973 178.594 176.600 0.036 0.000 1.049 166 K CA 1.556 57.864 56.287 0.034 0.000 0.933 166 K CB -0.301 32.218 32.500 0.032 0.000 0.717 166 K HN 0.499 nan 8.250 nan 0.000 0.442 167 T N 1.520 116.091 114.554 0.029 0.000 2.684 167 T HA -0.196 4.146 4.350 -0.012 0.000 0.267 167 T C 1.834 176.553 174.700 0.032 0.000 1.036 167 T CA 1.294 63.411 62.100 0.028 0.000 1.148 167 T CB -0.222 68.659 68.868 0.022 0.000 0.863 167 T HN 0.309 nan 8.240 nan 0.000 0.436 168 Q N 0.034 119.853 119.800 0.032 0.000 2.096 168 Q HA -0.085 4.247 4.340 -0.012 0.000 0.204 168 Q C 2.266 178.297 176.000 0.051 0.000 0.982 168 Q CA 1.020 56.846 55.803 0.037 0.000 0.850 168 Q CB -0.294 28.465 28.738 0.035 0.000 0.901 168 Q HN 0.293 nan 8.270 nan 0.000 0.422 169 L N 0.524 121.782 121.223 0.058 0.000 2.056 169 L HA -0.142 4.191 4.340 -0.012 0.000 0.207 169 L C 2.233 179.147 176.870 0.073 0.000 1.078 169 L CA 1.683 56.571 54.840 0.081 0.000 0.749 169 L CB -0.663 41.446 42.059 0.083 0.000 0.901 169 L HN 0.123 nan 8.230 nan 0.000 0.433 170 R N -0.629 119.905 120.500 0.056 0.000 2.096 170 R HA -0.177 4.155 4.340 -0.012 0.000 0.235 170 R C 2.069 178.393 176.300 0.040 0.000 1.127 170 R CA 1.161 57.289 56.100 0.047 0.000 0.968 170 R CB -0.198 30.125 30.300 0.039 0.000 0.861 170 R HN 0.291 nan 8.270 nan 0.000 0.440 171 E N 0.516 120.738 120.200 0.037 0.000 2.153 171 E HA -0.111 4.231 4.350 -0.012 0.000 0.194 171 E C 1.806 178.425 176.600 0.031 0.000 0.988 171 E CA 1.250 57.667 56.400 0.029 0.000 0.811 171 E CB -0.067 29.649 29.700 0.026 0.000 0.746 171 E HN 0.355 nan 8.360 nan 0.000 0.466 172 A N 0.630 123.476 122.820 0.043 0.000 1.872 172 A HA -0.022 4.291 4.320 -0.012 0.000 0.214 172 A C 2.351 179.956 177.584 0.036 0.000 1.187 172 A CA 1.600 53.663 52.037 0.043 0.000 0.614 172 A CB -0.777 18.266 19.000 0.072 0.000 0.826 172 A HN 0.296 nan 8.150 nan 0.000 0.442 173 A N -0.088 122.760 122.820 0.047 0.000 1.972 173 A HA 0.157 4.470 4.320 -0.012 0.000 0.219 173 A C 2.440 180.040 177.584 0.026 0.000 1.169 173 A CA 1.984 54.045 52.037 0.039 0.000 0.635 173 A CB -0.895 18.136 19.000 0.051 0.000 0.810 173 A HN 1.033 nan 8.150 nan 0.000 0.446 174 A N -0.071 122.764 122.820 0.024 0.000 1.933 174 A HA -0.146 4.167 4.320 -0.012 0.000 0.218 174 A C 2.054 179.644 177.584 0.010 0.000 1.175 174 A CA 1.664 53.712 52.037 0.017 0.000 0.628 174 A CB -0.365 18.646 19.000 0.017 0.000 0.814 174 A HN 0.538 nan 8.150 nan 0.000 0.444 175 K N -0.594 119.811 120.400 0.008 0.000 2.365 175 K HA 0.132 4.445 4.320 -0.012 0.000 0.199 175 K C 1.001 177.597 176.600 -0.006 0.000 1.045 175 K CA 0.560 56.847 56.287 -0.001 0.000 0.962 175 K CB -0.147 32.351 32.500 -0.004 0.000 0.759 175 K HN 0.437 nan 8.250 nan 0.000 0.469 176 L N 0.850 122.071 121.223 -0.002 0.000 2.611 176 L HA 0.022 4.354 4.340 -0.012 0.000 0.229 176 L C -0.684 176.187 176.870 0.001 0.000 1.137 176 L CA 0.021 54.858 54.840 -0.004 0.000 0.901 176 L CB -0.135 41.921 42.059 -0.005 0.000 1.098 176 L HN 0.157 nan 8.230 nan 0.000 0.456 177 D N 0.053 120.455 120.400 0.003 0.000 2.746 177 D HA -0.158 4.475 4.640 -0.012 0.000 0.236 177 D C -0.594 175.710 176.300 0.007 0.000 1.129 177 D CA 0.747 54.749 54.000 0.004 0.000 0.691 177 D CB -0.836 39.965 40.800 0.001 0.000 1.077 177 D HN -0.001 nan 8.370 nan 0.000 0.432 186 E N 1.928 122.151 120.200 0.039 0.000 2.473 186 E HA 0.112 4.454 4.350 -0.012 0.000 0.204 186 E C -0.380 176.242 176.600 0.036 0.000 0.994 186 E CA 0.059 56.479 56.400 0.034 0.000 0.945 186 E CB 0.405 30.122 29.700 0.028 0.000 0.990 186 E HN 0.434 nan 8.360 nan 0.000 0.493 187 D N 1.073 121.498 120.400 0.043 0.000 2.277 187 D HA 0.077 4.710 4.640 -0.012 0.000 0.249 187 D C 1.149 177.480 176.300 0.052 0.000 1.134 187 D CA -0.125 53.901 54.000 0.044 0.000 0.863 187 D CB 1.003 41.833 40.800 0.049 0.000 1.143 187 D HN -0.196 nan 8.370 nan 0.000 0.458 188 R N 2.906 123.432 120.500 0.043 0.000 2.091 188 R HA -0.183 4.150 4.340 -0.012 0.000 0.238 188 R C 1.060 177.395 176.300 0.058 0.000 1.136 188 R CA 1.779 57.906 56.100 0.045 0.000 0.959 188 R CB 0.018 30.335 30.300 0.028 0.000 0.856 188 R HN 0.535 nan 8.270 nan 0.000 0.437 189 D N -1.165 119.268 120.400 0.055 0.000 2.117 189 D HA -0.098 4.535 4.640 -0.012 0.000 0.198 189 D C 1.433 177.798 176.300 0.109 0.000 0.982 189 D CA 1.695 55.737 54.000 0.070 0.000 0.828 189 D CB 0.117 40.951 40.800 0.056 0.000 0.967 189 D HN 0.188 nan 8.370 nan 0.000 0.464 190 T N 0.270 114.885 114.554 0.102 0.000 2.746 190 T HA -0.129 4.213 4.350 -0.012 0.000 0.267 190 T C 2.071 176.848 174.700 0.128 0.000 1.039 190 T CA 0.722 62.890 62.100 0.114 0.000 1.142 190 T CB -0.345 68.579 68.868 0.094 0.000 0.866 190 T HN 0.157 nan 8.240 nan 0.000 0.444 191 L N 0.398 121.690 121.223 0.115 0.000 2.013 191 L HA -0.124 4.208 4.340 -0.012 0.000 0.212 191 L C 2.557 179.541 176.870 0.190 0.000 1.073 191 L CA 1.382 56.298 54.840 0.128 0.000 0.753 191 L CB -0.656 41.464 42.059 0.102 0.000 0.890 191 L HN 0.270 nan 8.230 nan 0.000 0.432 192 L N -0.901 120.444 121.223 0.203 0.000 2.083 192 L HA -0.247 4.086 4.340 -0.012 0.000 0.209 192 L C 2.749 179.889 176.870 0.450 0.000 1.083 192 L CA 1.252 56.282 54.840 0.317 0.000 0.752 192 L CB -0.485 41.697 42.059 0.206 0.000 0.899 192 L HN 0.392 nan 8.230 nan 0.000 0.433 193 Q N -0.510 119.486 119.800 0.327 0.000 2.079 193 Q HA -0.219 4.114 4.340 -0.012 0.000 0.200 193 Q C 2.258 178.440 176.000 0.304 0.000 0.974 193 Q CA 1.227 57.235 55.803 0.342 0.000 0.840 193 Q CB -0.224 28.656 28.738 0.236 0.000 0.898 193 Q HN 0.367 nan 8.270 nan 0.000 0.430 194 L N 0.886 122.240 121.223 0.218 0.000 2.017 194 L HA -0.162 4.170 4.340 -0.012 0.000 0.208 194 L C 2.032 178.982 176.870 0.133 0.000 1.073 194 L CA 1.544 56.474 54.840 0.149 0.000 0.745 194 L CB -0.495 41.632 42.059 0.113 0.000 0.894 194 L HN 0.156 nan 8.230 nan 0.000 0.432 195 L N -1.465 119.870 121.223 0.187 0.000 2.042 195 L HA -0.260 4.072 4.340 -0.012 0.000 0.210 195 L C 2.475 179.326 176.870 -0.032 0.000 1.076 195 L CA 1.805 56.719 54.840 0.124 0.000 0.749 195 L CB -0.718 41.521 42.059 0.300 0.000 0.893 195 L HN 0.358 nan 8.230 nan 0.000 0.432 196 F N 0.523 120.453 119.950 -0.033 0.000 2.113 196 F HA -0.198 4.322 4.527 -0.013 0.000 0.297 196 F C 2.500 178.192 175.800 -0.181 0.000 1.103 196 F CA 1.978 59.842 58.000 -0.226 0.000 1.248 196 F CB -0.441 38.601 39.000 0.070 0.000 0.999 196 F HN -0.082 nan 8.300 nan 0.000 0.475 197 T N 0.969 115.502 114.554 -0.035 0.000 2.708 197 T HA -0.176 4.166 4.350 -0.012 0.000 0.266 197 T C 1.885 176.453 174.700 -0.221 0.000 1.037 197 T CA 1.813 63.833 62.100 -0.134 0.000 1.146 197 T CB -0.151 68.749 68.868 0.053 0.000 0.865 197 T HN 0.143 nan 8.240 nan 0.000 0.435 198 M N 0.370 119.890 119.600 -0.134 0.000 2.394 198 M HA 0.272 4.744 4.480 -0.012 0.000 0.266 198 M C 2.546 178.777 176.300 -0.115 0.000 1.098 198 M CA 0.836 56.070 55.300 -0.110 0.000 1.149 198 M CB -1.199 31.377 32.600 -0.039 0.000 1.369 198 M HN 0.375 nan 8.290 nan 0.000 0.450 199 G N -1.222 107.476 108.800 -0.170 0.000 2.762 199 G HA2 0.245 4.198 3.960 -0.012 0.000 0.209 199 G HA3 0.245 4.198 3.960 -0.012 0.000 0.209 199 G C 1.414 176.208 174.900 -0.178 0.000 1.134 199 G CA 0.205 45.225 45.100 -0.133 0.000 0.781 199 G HN 0.285 nan 8.290 nan 0.000 0.528 200 V N -0.021 119.588 119.914 -0.509 0.000 2.743 200 V HA 0.086 4.199 4.120 -0.012 0.000 0.237 200 V C 2.282 177.848 176.094 -0.879 0.000 1.113 200 V CA 0.873 62.703 62.300 -0.783 0.000 1.141 200 V CB -0.193 31.009 31.823 -1.036 0.000 0.873 200 V HN 0.235 nan 8.190 nan 0.000 0.486 201 E N 0.742 120.285 120.200 -1.094 0.000 2.114 201 E HA -0.225 4.118 4.350 -0.012 0.000 0.199 201 E C -0.712 175.483 176.600 -0.675 0.000 1.008 201 E CA 2.030 57.865 56.400 -0.943 0.000 0.810 201 E CB -0.939 28.273 29.700 -0.812 0.000 0.739 201 E HN 0.528 nan 8.360 nan 0.000 0.456 202 P HA -0.093 nan 4.420 nan 0.000 0.239 202 P C -0.065 176.695 177.300 -0.900 0.000 1.184 202 P CA 1.129 63.715 63.100 -0.856 0.000 0.760 202 P CB 0.132 31.215 31.700 -1.029 0.000 0.884 203 H N -1.427 117.481 119.070 -0.270 0.000 2.649 203 H HA 0.339 4.888 4.556 -0.012 0.000 0.258 203 H C 0.779 176.047 175.328 -0.100 0.000 1.165 203 H CA -0.337 55.625 56.048 -0.143 0.000 1.006 203 H CB 0.657 30.382 29.762 -0.061 0.000 1.743 203 H HN 0.237 nan 8.280 nan 0.000 0.609 204 I N -4.179 116.308 120.570 -0.137 0.000 3.074 204 I HA 0.686 4.849 4.170 -0.012 0.000 0.310 204 I C 0.927 177.050 176.117 0.011 0.000 1.153 204 I CA -0.721 60.553 61.300 -0.043 0.000 0.993 204 I CB 2.385 40.305 38.000 -0.132 0.000 1.237 204 I HN 0.090 nan 8.210 nan 0.000 0.443 205 G N 2.786 111.658 108.800 0.119 0.000 2.155 205 G HA2 -0.314 3.639 3.960 -0.012 0.000 0.257 205 G HA3 -0.314 3.639 3.960 -0.012 0.000 0.257 205 G C 0.597 175.616 174.900 0.197 0.000 0.983 205 G CA 0.873 46.107 45.100 0.224 0.000 0.676 205 G HN 0.833 nan 8.290 nan 0.000 0.528 206 K N -0.128 120.340 120.400 0.114 0.000 1.985 206 K HA 0.045 4.358 4.320 -0.012 0.000 0.210 206 K C 2.235 178.907 176.600 0.120 0.000 1.047 206 K CA 1.868 58.192 56.287 0.062 0.000 0.932 206 K CB -0.152 32.377 32.500 0.047 0.000 0.716 206 K HN 0.303 nan 8.250 nan 0.000 0.439 207 E N 0.073 120.375 120.200 0.171 0.000 2.431 207 E HA 0.053 4.396 4.350 -0.012 0.000 0.200 207 E C -0.871 175.874 176.600 0.242 0.000 0.995 207 E CA 0.307 56.812 56.400 0.175 0.000 0.915 207 E CB 0.402 30.165 29.700 0.106 0.000 0.930 207 E HN 0.260 nan 8.360 nan 0.000 0.496 208 K N -1.613 118.950 120.400 0.271 0.000 2.597 208 K HA 0.477 4.789 4.320 -0.012 0.000 0.282 208 K C -3.027 173.560 176.600 -0.023 0.000 0.975 208 K CA -2.209 54.108 56.287 0.051 0.000 0.867 208 K CB 1.271 33.788 32.500 0.027 0.000 1.465 208 K HN -0.340 nan 8.250 nan 0.000 0.417 209 P HA 0.040 nan 4.420 nan 0.000 0.266 209 P C -0.937 176.395 177.300 0.053 0.000 1.195 209 P CA 0.062 63.033 63.100 -0.215 0.000 0.768 209 P CB 0.512 32.024 31.700 -0.313 0.000 0.838 210 T N 3.690 118.316 114.554 0.119 0.000 2.786 210 T HA 0.438 4.781 4.350 -0.012 0.000 0.283 210 T C -0.466 174.350 174.700 0.194 0.000 0.992 210 T CA -0.145 62.080 62.100 0.208 0.000 0.954 210 T CB -0.035 68.966 68.868 0.221 0.000 0.934 210 T HN 0.055 nan 8.240 nan 0.000 0.440 211 F N 3.816 123.902 119.950 0.227 0.000 2.404 211 F HA 0.428 4.948 4.527 -0.012 0.000 0.358 211 F C 0.348 176.366 175.800 0.363 0.000 1.120 211 F CA -1.044 57.126 58.000 0.284 0.000 1.144 211 F CB 0.640 39.733 39.000 0.155 0.000 1.133 211 F HN 0.272 nan 8.300 nan 0.000 0.495 212 I N 5.656 126.568 120.570 0.570 0.000 2.336 212 I HA 0.239 4.402 4.170 -0.012 0.000 0.292 212 I C -0.331 176.111 176.117 0.541 0.000 0.991 212 I CA -0.924 60.643 61.300 0.445 0.000 1.227 212 I CB 0.700 38.918 38.000 0.363 0.000 1.366 212 I HN 0.545 nan 8.210 nan 0.000 0.466 213 Y N 2.466 122.939 120.300 0.290 0.000 2.634 213 Y HA 0.531 5.074 4.550 -0.013 0.000 0.340 213 Y C 0.280 176.323 175.900 0.238 0.000 1.058 213 Y CA -1.423 56.852 58.100 0.292 0.000 1.081 213 Y CB 0.719 39.252 38.460 0.123 0.000 1.295 213 Y HN 0.678 nan 8.280 nan 0.000 0.487 214 H N -0.253 119.002 119.070 0.308 0.000 2.756 214 H HA -0.189 4.359 4.556 -0.013 0.000 0.315 214 H C -1.012 174.303 175.328 -0.021 0.000 1.210 214 H CA 0.150 56.283 56.048 0.142 0.000 1.150 214 H CB -1.197 28.606 29.762 0.068 0.000 1.463 214 H HN 0.539 nan 8.280 nan 0.000 0.427 215 F N 0.632 120.592 119.950 0.017 0.000 2.626 215 F HA -0.018 4.502 4.527 -0.011 0.000 0.354 215 F C -1.221 174.379 175.800 -0.333 0.000 1.168 215 F CA -1.086 56.714 58.000 -0.333 0.000 1.368 215 F CB 0.088 38.954 39.000 -0.223 0.000 1.092 215 F HN 0.041 nan 8.300 nan 0.000 0.612 216 P HA -0.051 nan 4.420 nan 0.000 0.269 216 P C -0.095 177.163 177.300 -0.070 0.000 1.211 216 P CA 0.408 63.370 63.100 -0.229 0.000 0.781 216 P CB 0.507 32.035 31.700 -0.286 0.000 0.877 217 A N 2.072 124.866 122.820 -0.042 0.000 1.948 217 A HA -0.228 4.085 4.320 -0.012 0.000 0.220 217 A C 2.061 179.637 177.584 -0.013 0.000 1.177 217 A CA 2.531 54.561 52.037 -0.012 0.000 0.636 217 A CB -1.854 17.139 19.000 -0.011 0.000 0.815 217 A HN 0.634 nan 8.150 nan 0.000 0.449 218 S N -1.112 114.576 115.700 -0.021 0.000 2.515 218 S HA -0.072 4.391 4.470 -0.012 0.000 0.231 218 S C 1.184 175.792 174.600 0.013 0.000 0.987 218 S CA 1.031 59.227 58.200 -0.007 0.000 0.936 218 S CB -0.195 63.003 63.200 -0.003 0.000 0.766 218 S HN 0.690 nan 8.310 nan 0.000 0.528 219 Q N 0.155 119.960 119.800 0.009 0.000 2.206 219 Q HA 0.538 4.870 4.340 -0.012 0.000 0.265 219 Q C 1.447 177.467 176.000 0.033 0.000 0.866 219 Q CA 0.072 55.894 55.803 0.031 0.000 1.073 219 Q CB 0.502 29.262 28.738 0.037 0.000 1.165 219 Q HN 0.621 nan 8.270 nan 0.000 0.465 220 A N 0.178 123.018 122.820 0.033 0.000 1.972 220 A HA -0.170 4.142 4.320 -0.012 0.000 0.219 220 A C 1.443 179.063 177.584 0.061 0.000 1.169 220 A CA 1.313 53.382 52.037 0.053 0.000 0.635 220 A CB -0.206 18.804 19.000 0.016 0.000 0.810 220 A HN 0.445 nan 8.150 nan 0.000 0.446 221 S N -1.739 113.972 115.700 0.018 0.000 4.138 221 S HA -0.289 4.173 4.470 -0.012 0.000 0.574 221 S C 1.039 175.530 174.600 -0.180 0.000 1.895 221 S CA 1.747 59.927 58.200 -0.033 0.000 4.239 221 S CB -1.638 61.601 63.200 0.065 0.000 0.264 221 S HN 0.772 nan 8.310 nan 0.000 0.489 222 L N 1.799 122.704 121.223 -0.529 0.000 2.558 222 L HA 0.431 4.764 4.340 -0.012 0.000 0.225 222 L C 1.096 177.749 176.870 -0.363 0.000 1.128 222 L CA 0.416 54.878 54.840 -0.630 0.000 0.868 222 L CB -0.600 40.800 42.059 -1.098 0.000 1.006 222 L HN 0.548 nan 8.230 nan 0.000 0.454 223 A N 0.395 123.170 122.820 -0.076 0.000 2.371 223 A HA 0.294 4.607 4.320 -0.012 0.000 0.257 223 A C 0.207 177.812 177.584 0.035 0.000 1.089 223 A CA -0.319 51.804 52.037 0.142 0.000 0.794 223 A CB 0.227 19.438 19.000 0.352 0.000 1.029 223 A HN 0.276 nan 8.150 nan 0.000 0.488 224 Q N 0.692 120.502 119.800 0.017 0.000 2.432 224 Q HA 0.114 4.447 4.340 -0.012 0.000 0.264 224 Q C -0.084 175.967 176.000 0.085 0.000 1.035 224 Q CA -0.129 55.679 55.803 0.009 0.000 0.908 224 Q CB 0.415 29.154 28.738 0.001 0.000 1.280 224 Q HN 0.561 nan 8.270 nan 0.000 0.455 225 I N 1.255 121.851 120.570 0.042 0.000 2.634 225 I HA -0.052 4.111 4.170 -0.012 0.000 0.284 225 I C 0.817 177.013 176.117 0.131 0.000 1.124 225 I CA 0.350 61.685 61.300 0.059 0.000 1.417 225 I CB 0.775 38.754 38.000 -0.036 0.000 1.396 225 I HN 0.550 nan 8.210 nan 0.000 0.571 226 S N 3.482 119.276 115.700 0.157 0.000 2.516 226 S HA 0.033 4.495 4.470 -0.012 0.000 0.282 226 S C 1.498 176.236 174.600 0.230 0.000 1.286 226 S CA 0.011 58.321 58.200 0.183 0.000 1.066 226 S CB 0.237 63.477 63.200 0.067 0.000 0.884 226 S HN 0.815 nan 8.310 nan 0.000 0.491 227 T N 2.057 116.741 114.554 0.217 0.000 2.995 227 T HA -0.005 4.337 4.350 -0.012 0.000 0.269 227 T C 1.060 175.830 174.700 0.116 0.000 1.091 227 T CA 0.990 63.234 62.100 0.240 0.000 1.128 227 T CB -0.252 68.723 68.868 0.178 0.000 0.891 227 T HN 0.824 nan 8.240 nan 0.000 0.492 228 E N 0.670 120.917 120.200 0.079 0.000 2.400 228 E HA 0.120 4.463 4.350 -0.012 0.000 0.195 228 E C 0.041 176.610 176.600 -0.051 0.000 1.012 228 E CA 0.182 56.589 56.400 0.013 0.000 0.875 228 E CB 0.223 29.960 29.700 0.062 0.000 0.859 228 E HN 0.438 nan 8.360 nan 0.000 0.498 229 D N -0.175 120.199 120.400 -0.044 0.000 2.318 229 D HA 0.091 4.723 4.640 -0.012 0.000 0.233 229 D C -0.273 176.034 176.300 0.011 0.000 1.348 229 D CA -0.399 53.556 54.000 -0.077 0.000 0.983 229 D CB 0.211 40.958 40.800 -0.089 0.000 1.416 229 D HN 0.033 nan 8.370 nan 0.000 0.558 230 H N 1.435 120.487 119.070 -0.029 0.000 2.561 230 H HA 0.044 4.593 4.556 -0.012 0.000 0.278 230 H C 1.337 176.644 175.328 -0.035 0.000 1.014 230 H CA 0.465 56.499 56.048 -0.024 0.000 1.211 230 H CB 0.712 30.466 29.762 -0.013 0.000 1.365 230 H HN 0.166 nan 8.280 nan 0.000 0.594 231 R N 0.888 121.422 120.500 0.057 0.000 2.280 231 R HA 0.005 4.337 4.340 -0.012 0.000 0.207 231 R C 0.348 176.629 176.300 -0.032 0.000 1.043 231 R CA 0.468 56.569 56.100 0.001 0.000 1.006 231 R CB 0.388 30.674 30.300 -0.023 0.000 0.885 231 R HN 0.126 nan 8.270 nan 0.000 0.467 232 V N -4.367 115.524 119.914 -0.037 0.000 3.102 232 V HA 0.891 5.004 4.120 -0.012 0.000 0.312 232 V C -0.946 175.167 176.094 0.031 0.000 1.135 232 V CA -1.366 60.905 62.300 -0.049 0.000 1.022 232 V CB 1.966 33.693 31.823 -0.160 0.000 1.056 232 V HN -0.050 nan 8.190 nan 0.000 0.436 233 A N 0.601 123.501 122.820 0.133 0.000 2.384 233 A HA 0.769 5.082 4.320 -0.012 0.000 0.312 233 A C -0.119 177.683 177.584 0.364 0.000 1.113 233 A CA -0.751 51.407 52.037 0.203 0.000 0.779 233 A CB 1.346 20.444 19.000 0.164 0.000 1.307 233 A HN 0.935 nan 8.150 nan 0.000 0.436 234 E N 0.864 121.262 120.200 0.331 0.000 2.346 234 E HA 0.129 4.472 4.350 -0.012 0.000 0.317 234 E C -0.096 176.683 176.600 0.298 0.000 1.404 234 E CA 0.040 56.647 56.400 0.344 0.000 1.534 234 E CB 0.015 29.919 29.700 0.339 0.000 1.309 234 E HN 0.411 nan 8.360 nan 0.000 0.499 235 R N 2.165 122.841 120.500 0.295 0.000 2.621 235 R HA 0.429 4.761 4.340 -0.012 0.000 0.292 235 R C -1.233 175.218 176.300 0.252 0.000 0.969 235 R CA -0.617 55.548 56.100 0.108 0.000 0.887 235 R CB 0.900 31.259 30.300 0.099 0.000 1.180 235 R HN 0.123 nan 8.270 nan 0.000 0.450 236 F N 0.051 119.977 119.950 -0.042 0.000 2.577 236 F HA 0.651 5.171 4.527 -0.012 0.000 0.318 236 F C -1.061 174.733 175.800 -0.010 0.000 1.065 236 F CA -1.005 57.099 58.000 0.174 0.000 0.929 236 F CB 1.799 40.949 39.000 0.249 0.000 1.237 236 F HN 0.505 nan 8.300 nan 0.000 0.468 237 E N 1.637 122.058 120.200 0.367 0.000 2.272 237 E HA 0.557 4.900 4.350 -0.012 0.000 0.269 237 E C -1.923 174.756 176.600 0.133 0.000 0.877 237 E CA -1.200 55.242 56.400 0.071 0.000 0.755 237 E CB 2.732 32.521 29.700 0.149 0.000 1.192 237 E HN 0.821 nan 8.360 nan 0.000 0.422 238 V N 4.869 124.662 119.914 -0.201 0.000 2.435 238 V HA 0.541 4.653 4.120 -0.012 0.000 0.290 238 V C -1.703 174.175 176.094 -0.360 0.000 1.030 238 V CA -0.178 61.914 62.300 -0.346 0.000 0.881 238 V CB 0.622 32.003 31.823 -0.738 0.000 0.983 238 V HN 0.644 nan 8.190 nan 0.000 0.445 239 Y N 6.058 126.337 120.300 -0.036 0.000 2.409 239 Y HA 0.722 5.264 4.550 -0.012 0.000 0.343 239 Y C -0.801 175.160 175.900 0.101 0.000 0.973 239 Y CA -0.489 57.630 58.100 0.030 0.000 1.064 239 Y CB 2.170 40.664 38.460 0.057 0.000 1.207 239 Y HN 0.760 nan 8.280 nan 0.000 0.452 240 Y N 2.988 123.318 120.300 0.050 0.000 2.441 240 Y HA 0.301 4.843 4.550 -0.013 0.000 0.334 240 Y C -0.365 175.529 175.900 -0.010 0.000 1.061 240 Y CA -2.272 55.834 58.100 0.011 0.000 1.032 240 Y CB 1.371 39.814 38.460 -0.028 0.000 1.266 240 Y HN 0.699 nan 8.280 nan 0.000 0.441 241 K N 4.101 124.293 120.400 -0.346 0.000 3.035 241 K HA -0.233 4.080 4.320 -0.012 0.000 0.262 241 K C 0.836 177.320 176.600 -0.194 0.000 1.024 241 K CA 1.147 57.202 56.287 -0.386 0.000 0.748 241 K CB -1.685 30.449 32.500 -0.610 0.000 1.247 241 K HN 1.483 nan 8.250 nan 0.000 0.482 242 G N 0.272 109.013 108.800 -0.098 0.000 2.176 242 G HA2 -0.320 3.633 3.960 -0.012 0.000 0.253 242 G HA3 -0.320 3.633 3.960 -0.012 0.000 0.253 242 G C 0.166 175.052 174.900 -0.022 0.000 0.979 242 G CA 0.449 45.507 45.100 -0.070 0.000 0.641 242 G HN 0.714 nan 8.290 nan 0.000 0.530 243 I N -2.031 118.517 120.570 -0.036 0.000 2.569 243 I HA 0.795 4.957 4.170 -0.012 0.000 0.296 243 I C -0.129 175.947 176.117 -0.068 0.000 1.028 243 I CA -1.295 59.936 61.300 -0.114 0.000 1.082 243 I CB 1.953 39.735 38.000 -0.365 0.000 1.264 243 I HN 0.055 nan 8.210 nan 0.000 0.429 244 E N 5.651 125.746 120.200 -0.175 0.000 2.180 244 E HA 0.219 4.561 4.350 -0.012 0.000 0.283 244 E C -0.355 176.045 176.600 -0.332 0.000 1.061 244 E CA -0.202 55.916 56.400 -0.470 0.000 0.861 244 E CB 1.044 30.506 29.700 -0.395 0.000 1.056 244 E HN 0.869 nan 8.360 nan 0.000 0.407 245 L N 3.235 124.267 121.223 -0.318 0.000 2.425 245 L HA 0.376 4.708 4.340 -0.012 0.000 0.215 245 L C 0.540 177.308 176.870 -0.169 0.000 1.065 245 L CA 0.233 54.959 54.840 -0.190 0.000 0.842 245 L CB 0.494 42.481 42.059 -0.120 0.000 1.033 245 L HN 0.504 nan 8.230 nan 0.000 0.474 246 A N -0.579 122.098 122.820 -0.239 0.000 2.604 246 A HA 0.596 4.909 4.320 -0.012 0.000 0.295 246 A C -1.428 175.959 177.584 -0.329 0.000 1.067 246 A CA -0.569 51.342 52.037 -0.210 0.000 0.683 246 A CB 1.351 20.278 19.000 -0.123 0.000 1.281 246 A HN 0.048 nan 8.150 nan 0.000 0.407 247 N N 0.236 118.698 118.700 -0.397 0.000 2.410 247 N HA 0.589 5.322 4.740 -0.012 0.000 0.287 247 N C -0.574 174.283 175.510 -1.089 0.000 1.044 247 N CA -0.205 52.434 53.050 -0.686 0.000 0.881 247 N CB 2.375 40.605 38.487 -0.429 0.000 1.405 247 N HN 1.005 nan 8.380 nan 0.000 0.490 248 G N 1.206 108.867 108.800 -1.899 0.000 2.533 248 G HA2 0.818 4.770 3.960 -0.012 0.000 0.304 248 G HA3 0.818 4.770 3.960 -0.012 0.000 0.304 248 G C -1.436 172.390 174.900 -1.789 0.000 1.263 248 G CA -0.365 43.602 45.100 -1.888 0.000 0.964 248 G HN 0.362 nan 8.290 nan 0.000 0.479 249 F N -1.097 118.674 119.950 -0.298 0.000 2.619 249 F HA 0.343 4.863 4.527 -0.012 0.000 0.308 249 F C -0.335 175.523 175.800 0.097 0.000 1.097 249 F CA -1.149 56.812 58.000 -0.065 0.000 0.953 249 F CB 2.163 41.114 39.000 -0.080 0.000 1.287 249 F HN 0.559 nan 8.300 nan 0.000 0.446 250 H N 2.572 121.774 119.070 0.220 0.000 2.878 250 H HA 0.225 4.774 4.556 -0.012 0.000 0.290 250 H C -0.331 175.095 175.328 0.164 0.000 1.065 250 H CA -0.252 55.899 56.048 0.171 0.000 1.477 250 H CB 0.426 30.270 29.762 0.136 0.000 1.484 250 H HN 0.398 nan 8.280 nan 0.000 0.504 251 E N 4.149 124.319 120.200 -0.049 0.000 2.398 251 E HA 0.019 4.361 4.350 -0.012 0.000 0.263 251 E C -0.026 176.417 176.600 -0.261 0.000 1.046 251 E CA -0.616 55.728 56.400 -0.093 0.000 0.908 251 E CB 1.208 30.930 29.700 0.037 0.000 0.963 251 E HN 0.531 nan 8.360 nan 0.000 0.431 252 L N 2.223 123.329 121.223 -0.196 0.000 2.418 252 L HA -0.013 4.319 4.340 -0.012 0.000 0.274 252 L C 1.581 178.345 176.870 -0.178 0.000 1.135 252 L CA 0.693 55.412 54.840 -0.203 0.000 0.870 252 L CB 0.482 42.413 42.059 -0.213 0.000 1.154 252 L HN 0.663 nan 8.230 nan 0.000 0.462 253 T N -2.079 112.382 114.554 -0.156 0.000 2.971 253 T HA 0.127 4.470 4.350 -0.012 0.000 0.252 253 T C 0.430 175.064 174.700 -0.111 0.000 1.022 253 T CA -0.307 61.722 62.100 -0.118 0.000 0.980 253 T CB -0.091 68.732 68.868 -0.075 0.000 1.044 253 T HN 0.428 nan 8.240 nan 0.000 0.501 254 D N 1.154 121.482 120.400 -0.119 0.000 2.317 254 D HA 0.612 5.244 4.640 -0.012 0.000 0.252 254 D C 1.348 177.564 176.300 -0.141 0.000 1.174 254 D CA 0.149 54.084 54.000 -0.109 0.000 0.866 254 D CB 1.276 42.018 40.800 -0.096 0.000 1.127 254 D HN 0.185 nan 8.370 nan 0.000 0.467 255 A N 4.491 127.237 122.820 -0.123 0.000 1.902 255 A HA -0.197 4.115 4.320 -0.012 0.000 0.217 255 A C 2.047 179.545 177.584 -0.144 0.000 1.181 255 A CA 1.586 53.541 52.037 -0.136 0.000 0.623 255 A CB -0.386 18.555 19.000 -0.098 0.000 0.818 255 A HN 0.604 nan 8.150 nan 0.000 0.443 256 R N 0.398 120.829 120.500 -0.114 0.000 2.073 256 R HA -0.135 4.198 4.340 -0.012 0.000 0.234 256 R C 1.976 178.192 176.300 -0.139 0.000 1.134 256 R CA 2.324 58.361 56.100 -0.106 0.000 0.952 256 R CB -0.816 29.437 30.300 -0.077 0.000 0.850 256 R HN 0.634 nan 8.270 nan 0.000 0.433 257 E N -0.600 119.509 120.200 -0.151 0.000 2.072 257 E HA -0.250 4.093 4.350 -0.012 0.000 0.191 257 E C 1.858 178.301 176.600 -0.263 0.000 0.985 257 E CA 1.219 57.514 56.400 -0.174 0.000 0.801 257 E CB -0.045 29.563 29.700 -0.153 0.000 0.750 257 E HN 0.343 nan 8.360 nan 0.000 0.452 258 Q N 0.996 120.597 119.800 -0.331 0.000 2.061 258 Q HA -0.248 4.085 4.340 -0.012 0.000 0.204 258 Q C 1.964 177.508 176.000 -0.759 0.000 0.984 258 Q CA 2.164 57.621 55.803 -0.576 0.000 0.846 258 Q CB -0.315 28.092 28.738 -0.552 0.000 0.902 258 Q HN 0.330 nan 8.270 nan 0.000 0.421 259 Q N -0.616 118.926 119.800 -0.430 0.000 2.084 259 Q HA -0.234 4.099 4.340 -0.012 0.000 0.202 259 Q C 2.081 177.988 176.000 -0.155 0.000 0.978 259 Q CA 1.682 57.345 55.803 -0.233 0.000 0.844 259 Q CB -0.033 28.644 28.738 -0.101 0.000 0.898 259 Q HN 0.576 nan 8.270 nan 0.000 0.426 260 Q N -0.228 119.475 119.800 -0.162 0.000 2.084 260 Q HA -0.155 4.178 4.340 -0.012 0.000 0.202 260 Q C 2.198 178.132 176.000 -0.110 0.000 0.978 260 Q CA 1.338 57.076 55.803 -0.108 0.000 0.844 260 Q CB -0.045 28.631 28.738 -0.102 0.000 0.898 260 Q HN 0.336 nan 8.270 nan 0.000 0.426 261 R N -0.194 120.191 120.500 -0.192 0.000 2.091 261 R HA -0.139 4.193 4.340 -0.012 0.000 0.238 261 R C 2.112 178.396 176.300 -0.026 0.000 1.136 261 R CA 1.274 57.276 56.100 -0.163 0.000 0.959 261 R CB -0.308 29.832 30.300 -0.266 0.000 0.856 261 R HN 0.229 nan 8.270 nan 0.000 0.437 262 F N 1.495 121.395 119.950 -0.084 0.000 2.134 262 F HA -0.115 4.406 4.527 -0.010 0.000 0.299 262 F C 2.250 178.007 175.800 -0.071 0.000 1.097 262 F CA 0.893 58.846 58.000 -0.078 0.000 1.264 262 F CB -0.893 38.058 39.000 -0.081 0.000 1.001 262 F HN 0.068 nan 8.300 nan 0.000 0.479 263 E N 0.055 120.327 120.200 0.120 0.000 2.023 263 E HA -0.321 4.021 4.350 -0.012 0.000 0.196 263 E C 2.160 178.770 176.600 0.017 0.000 1.003 263 E CA 1.586 58.012 56.400 0.044 0.000 0.809 263 E CB -0.460 29.248 29.700 0.014 0.000 0.755 263 E HN 0.524 nan 8.360 nan 0.000 0.449 264 Q N 1.426 121.227 119.800 0.002 0.000 2.077 264 Q HA -0.262 4.071 4.340 -0.012 0.000 0.206 264 Q C 1.491 177.483 176.000 -0.013 0.000 0.989 264 Q CA 2.161 57.957 55.803 -0.013 0.000 0.853 264 Q CB -0.146 28.576 28.738 -0.027 0.000 0.907 264 Q HN 0.103 nan 8.270 nan 0.000 0.418 265 D N 0.453 120.856 120.400 0.005 0.000 2.127 265 D HA -0.207 4.425 4.640 -0.012 0.000 0.190 265 D C 1.547 177.821 176.300 -0.044 0.000 1.000 265 D CA 1.770 55.759 54.000 -0.019 0.000 0.839 265 D CB -0.559 40.254 40.800 0.023 0.000 0.955 265 D HN 0.529 nan 8.370 nan 0.000 0.446 266 N N -0.298 118.385 118.700 -0.027 0.000 2.223 266 N HA -0.101 4.632 4.740 -0.012 0.000 0.185 266 N C 1.693 177.183 175.510 -0.033 0.000 1.016 266 N CA 0.473 53.500 53.050 -0.040 0.000 0.863 266 N CB 0.098 38.567 38.487 -0.030 0.000 0.983 266 N HN 0.087 nan 8.380 nan 0.000 0.429 267 R N 0.589 121.075 120.500 -0.024 0.000 2.240 267 R HA 0.095 4.428 4.340 -0.012 0.000 0.203 267 R C 1.613 177.899 176.300 -0.023 0.000 1.011 267 R CA 0.611 56.699 56.100 -0.020 0.000 1.007 267 R CB 0.259 30.550 30.300 -0.015 0.000 0.911 267 R HN 0.196 nan 8.270 nan 0.000 0.468 268 K N 0.158 120.538 120.400 -0.034 0.000 2.166 268 K HA 0.037 4.349 4.320 -0.012 0.000 0.201 268 K C 0.883 177.458 176.600 -0.040 0.000 1.052 268 K CA 0.368 56.633 56.287 -0.037 0.000 0.969 268 K CB 0.177 32.645 32.500 -0.054 0.000 0.761 268 K HN 0.070 nan 8.250 nan 0.000 0.459 274 L N 1.511 122.756 121.223 0.037 0.000 2.344 274 L HA 0.586 4.919 4.340 -0.012 0.000 0.272 274 L C -1.653 175.226 176.870 0.015 0.000 1.035 274 L CA -2.253 52.615 54.840 0.047 0.000 0.807 274 L CB 1.855 43.927 42.059 0.021 0.000 1.237 274 L HN -0.004 nan 8.230 nan 0.000 0.442 275 P HA 0.048 nan 4.420 nan 0.000 0.271 275 P C -1.194 176.085 177.300 -0.035 0.000 1.218 275 P CA -0.488 62.614 63.100 0.003 0.000 0.780 275 P CB 0.860 32.574 31.700 0.024 0.000 0.901 276 Q N 1.758 121.539 119.800 -0.032 0.000 2.296 276 Q HA 0.112 4.444 4.340 -0.012 0.000 0.262 276 Q C -0.316 175.640 176.000 -0.073 0.000 0.981 276 Q CA 0.152 55.925 55.803 -0.050 0.000 0.905 276 Q CB 0.379 29.098 28.738 -0.031 0.000 1.186 276 Q HN 0.263 nan 8.270 nan 0.000 0.399 277 Q N 4.832 124.564 119.800 -0.114 0.000 2.274 277 Q HA 0.464 4.797 4.340 -0.012 0.000 0.260 277 Q C -2.240 173.670 176.000 -0.150 0.000 0.974 277 Q CA -2.138 53.567 55.803 -0.164 0.000 0.876 277 Q CB 1.211 29.802 28.738 -0.245 0.000 1.297 277 Q HN 0.587 nan 8.270 nan 0.000 0.446 278 P HA 0.127 nan 4.420 nan 0.000 0.268 278 P C -0.222 176.980 177.300 -0.164 0.000 1.205 278 P CA 0.072 63.105 63.100 -0.112 0.000 0.771 278 P CB 0.689 32.345 31.700 -0.072 0.000 0.858 279 I N 2.300 122.794 120.570 -0.127 0.000 2.471 279 I HA 0.039 4.202 4.170 -0.012 0.000 0.286 279 I C 1.106 177.156 176.117 -0.112 0.000 1.079 279 I CA -0.120 61.083 61.300 -0.161 0.000 1.398 279 I CB 0.017 38.011 38.000 -0.009 0.000 1.403 279 I HN 0.263 nan 8.210 nan 0.000 0.530 280 D N 5.818 126.126 120.400 -0.155 0.000 2.348 280 D HA -0.049 4.583 4.640 -0.012 0.000 0.259 280 D C 0.900 177.173 176.300 -0.044 0.000 1.296 280 D CA 0.166 54.123 54.000 -0.072 0.000 0.931 280 D CB 0.936 41.720 40.800 -0.027 0.000 1.067 280 D HN 0.430 nan 8.370 nan 0.000 0.503 281 Q N 3.387 123.173 119.800 -0.023 0.000 2.124 281 Q HA -0.141 4.192 4.340 -0.012 0.000 0.202 281 Q C 1.272 177.255 176.000 -0.028 0.000 0.977 281 Q CA 1.353 57.146 55.803 -0.016 0.000 0.850 281 Q CB -0.039 28.694 28.738 -0.008 0.000 0.901 281 Q HN 0.446 nan 8.270 nan 0.000 0.429 282 N N -0.168 118.516 118.700 -0.027 0.000 2.149 282 N HA -0.172 4.560 4.740 -0.012 0.000 0.188 282 N C 1.559 177.029 175.510 -0.066 0.000 1.019 282 N CA 1.205 54.236 53.050 -0.032 0.000 0.857 282 N CB -0.354 38.125 38.487 -0.014 0.000 0.997 282 N HN 0.299 nan 8.380 nan 0.000 0.426 283 L N 1.144 122.304 121.223 -0.106 0.000 2.005 283 L HA -0.042 4.290 4.340 -0.012 0.000 0.207 283 L C 2.086 178.872 176.870 -0.141 0.000 1.072 283 L CA 1.305 56.037 54.840 -0.180 0.000 0.744 283 L CB -0.663 41.167 42.059 -0.381 0.000 0.895 283 L HN 0.086 nan 8.230 nan 0.000 0.433 284 L N -0.371 120.795 121.223 -0.095 0.000 2.043 284 L HA -0.263 4.069 4.340 -0.012 0.000 0.212 284 L C 2.270 179.097 176.870 -0.072 0.000 1.075 284 L CA 1.541 56.334 54.840 -0.078 0.000 0.752 284 L CB -1.009 41.028 42.059 -0.036 0.000 0.891 284 L HN 0.334 nan 8.230 nan 0.000 0.432 285 D N 0.046 120.413 120.400 -0.056 0.000 2.178 285 D HA -0.132 4.500 4.640 -0.012 0.000 0.201 285 D C 2.215 178.486 176.300 -0.048 0.000 0.980 285 D CA 1.408 55.382 54.000 -0.043 0.000 0.842 285 D CB -0.021 40.761 40.800 -0.030 0.000 0.948 285 D HN 0.328 nan 8.370 nan 0.000 0.472 286 A N 0.173 122.956 122.820 -0.062 0.000 1.930 286 A HA -0.101 4.212 4.320 -0.012 0.000 0.217 286 A C 2.136 179.677 177.584 -0.071 0.000 1.175 286 A CA 0.838 52.836 52.037 -0.064 0.000 0.627 286 A CB -0.547 18.406 19.000 -0.078 0.000 0.815 286 A HN 0.144 nan 8.150 nan 0.000 0.443 287 L N -0.412 120.757 121.223 -0.090 0.000 2.056 287 L HA -0.075 4.257 4.340 -0.012 0.000 0.207 287 L C 2.992 179.820 176.870 -0.071 0.000 1.078 287 L CA 1.713 56.497 54.840 -0.094 0.000 0.749 287 L CB -0.729 41.255 42.059 -0.126 0.000 0.901 287 L HN 0.376 nan 8.230 nan 0.000 0.433 288 A N -0.524 122.258 122.820 -0.063 0.000 1.883 288 A HA -0.226 4.087 4.320 -0.012 0.000 0.217 288 A C 2.468 180.031 177.584 -0.035 0.000 1.186 288 A CA 2.007 54.016 52.037 -0.047 0.000 0.624 288 A CB -1.003 17.972 19.000 -0.041 0.000 0.822 288 A HN 0.401 nan 8.150 nan 0.000 0.444 289 A N -1.573 121.227 122.820 -0.034 0.000 1.969 289 A HA 0.400 4.713 4.320 -0.012 0.000 0.218 289 A C 1.414 178.985 177.584 -0.021 0.000 1.169 289 A CA 1.568 53.590 52.037 -0.024 0.000 0.635 289 A CB -0.795 18.191 19.000 -0.023 0.000 0.810 289 A HN 2.139 nan 8.150 nan 0.000 0.445 290 G N -1.532 107.250 108.800 -0.029 0.000 3.160 290 G HA2 0.319 4.272 3.960 -0.012 0.000 0.573 290 G HA3 0.319 4.272 3.960 -0.012 0.000 0.573 290 G C -1.115 173.767 174.900 -0.030 0.000 1.286 290 G CA -0.269 44.817 45.100 -0.023 0.000 1.151 290 G HN 0.954 nan 8.290 nan 0.000 0.555 291 L N 5.418 126.617 121.223 -0.040 0.000 2.265 291 L HA 0.751 5.084 4.340 -0.012 0.000 0.289 291 L C -1.538 175.316 176.870 -0.027 0.000 1.033 291 L CA -2.222 52.589 54.840 -0.049 0.000 0.814 291 L CB 0.868 42.880 42.059 -0.077 0.000 1.203 291 L HN 0.424 nan 8.230 nan 0.000 0.423 292 P HA -0.044 nan 4.420 nan 0.000 0.266 292 P C -0.575 176.718 177.300 -0.012 0.000 1.193 292 P CA -0.108 62.983 63.100 -0.016 0.000 0.770 292 P CB 0.449 32.110 31.700 -0.064 0.000 0.836 293 D N 1.172 121.593 120.400 0.034 0.000 2.531 293 D HA 0.026 4.658 4.640 -0.012 0.000 0.239 293 D C -0.223 176.125 176.300 0.080 0.000 1.144 293 D CA 0.563 54.627 54.000 0.107 0.000 0.869 293 D CB 0.221 41.136 40.800 0.191 0.000 1.160 293 D HN 0.513 nan 8.370 nan 0.000 0.484 294 C N 0.905 120.309 119.300 0.174 0.000 3.312 294 C HA 0.709 5.162 4.460 -0.012 0.000 0.332 294 C C -0.804 174.371 174.990 0.308 0.000 1.340 294 C CA -0.901 58.232 59.018 0.191 0.000 1.265 294 C CB 1.479 29.297 27.740 0.129 0.000 1.563 294 C HN 0.455 nan 8.230 nan 0.000 0.471 295 S N -0.166 115.699 115.700 0.275 0.000 2.513 295 S HA 0.937 5.399 4.470 -0.012 0.000 0.299 295 S C 0.005 174.661 174.600 0.094 0.000 1.087 295 S CA 0.019 58.371 58.200 0.253 0.000 1.012 295 S CB 1.790 65.147 63.200 0.262 0.000 1.044 295 S HN 1.510 nan 8.310 nan 0.000 0.485 296 G N 0.144 108.937 108.800 -0.011 0.000 2.605 296 G HA2 0.751 4.704 3.960 -0.012 0.000 0.296 296 G HA3 0.751 4.704 3.960 -0.012 0.000 0.296 296 G C -1.720 172.912 174.900 -0.446 0.000 1.304 296 G CA -0.769 44.048 45.100 -0.472 0.000 0.941 296 G HN 0.745 nan 8.290 nan 0.000 0.475 297 V N -0.471 119.014 119.914 -0.714 0.000 2.932 297 V HA 0.835 4.948 4.120 -0.012 0.000 0.307 297 V C -0.869 174.973 176.094 -0.419 0.000 1.147 297 V CA -0.348 61.590 62.300 -0.603 0.000 0.951 297 V CB 1.794 33.184 31.823 -0.721 0.000 1.031 297 V HN 1.651 nan 8.190 nan 0.000 0.426 298 A N 6.505 129.197 122.820 -0.212 0.000 2.303 298 A HA 0.882 5.194 4.320 -0.012 0.000 0.320 298 A C -1.108 176.465 177.584 -0.018 0.000 1.192 298 A CA -0.521 51.494 52.037 -0.037 0.000 0.821 298 A CB 1.200 20.233 19.000 0.056 0.000 1.188 298 A HN 1.392 nan 8.150 nan 0.000 0.492 299 L N 2.630 123.906 121.223 0.088 0.000 2.386 299 L HA 0.795 5.128 4.340 -0.012 0.000 0.271 299 L C 0.435 177.384 176.870 0.131 0.000 0.993 299 L CA -0.570 54.328 54.840 0.097 0.000 0.819 299 L CB 2.029 44.203 42.059 0.191 0.000 1.294 299 L HN 0.732 nan 8.230 nan 0.000 0.414 300 G N 3.453 112.296 108.800 0.071 0.000 2.444 300 G HA2 0.344 4.296 3.960 -0.012 0.000 0.303 300 G HA3 0.344 4.296 3.960 -0.012 0.000 0.303 300 G C 0.702 175.653 174.900 0.084 0.000 1.032 300 G CA -0.375 44.779 45.100 0.091 0.000 1.137 300 G HN 0.570 nan 8.290 nan 0.000 0.430 301 V N 2.593 122.587 119.914 0.133 0.000 2.343 301 V HA -0.163 3.949 4.120 -0.012 0.000 0.247 301 V C 2.405 178.539 176.094 0.067 0.000 1.051 301 V CA 2.004 64.362 62.300 0.096 0.000 1.036 301 V CB -0.234 31.650 31.823 0.102 0.000 0.654 301 V HN 0.625 nan 8.190 nan 0.000 0.451 302 D N -0.052 120.397 120.400 0.082 0.000 2.117 302 D HA -0.178 4.455 4.640 -0.012 0.000 0.197 302 D C 2.349 178.656 176.300 0.012 0.000 0.987 302 D CA 1.232 55.263 54.000 0.051 0.000 0.829 302 D CB -0.198 40.645 40.800 0.073 0.000 0.961 302 D HN 0.418 nan 8.370 nan 0.000 0.460 303 R N 0.191 120.681 120.500 -0.018 0.000 2.081 303 R HA -0.113 4.220 4.340 -0.012 0.000 0.235 303 R C 2.456 178.733 176.300 -0.038 0.000 1.131 303 R CA 0.558 56.619 56.100 -0.065 0.000 0.960 303 R CB -0.448 29.776 30.300 -0.127 0.000 0.856 303 R HN 0.124 nan 8.270 nan 0.000 0.436 304 L N 0.764 121.983 121.223 -0.008 0.000 2.017 304 L HA -0.156 4.176 4.340 -0.012 0.000 0.208 304 L C 2.087 178.965 176.870 0.014 0.000 1.073 304 L CA 1.575 56.422 54.840 0.011 0.000 0.745 304 L CB -0.290 41.782 42.059 0.022 0.000 0.894 304 L HN -0.093 nan 8.230 nan 0.000 0.432 305 V N -0.306 119.616 119.914 0.014 0.000 2.295 305 V HA -0.367 3.745 4.120 -0.012 0.000 0.246 305 V C 2.599 178.695 176.094 0.004 0.000 1.049 305 V CA 2.255 64.562 62.300 0.011 0.000 1.024 305 V CB -0.701 31.132 31.823 0.015 0.000 0.648 305 V HN 0.620 nan 8.190 nan 0.000 0.447 306 M N -0.472 119.126 119.600 -0.003 0.000 2.073 306 M HA -0.235 4.237 4.480 -0.012 0.000 0.258 306 M C 2.190 178.480 176.300 -0.018 0.000 1.070 306 M CA 2.145 57.439 55.300 -0.010 0.000 1.103 306 M CB -0.254 32.339 32.600 -0.013 0.000 1.321 306 M HN 0.278 nan 8.290 nan 0.000 0.405 307 L N 0.048 121.258 121.223 -0.021 0.000 2.042 307 L HA -0.192 4.140 4.340 -0.012 0.000 0.210 307 L C 2.764 179.642 176.870 0.015 0.000 1.076 307 L CA 1.308 56.138 54.840 -0.017 0.000 0.749 307 L CB -1.029 41.038 42.059 0.014 0.000 0.893 307 L HN 0.444 nan 8.230 nan 0.000 0.432 308 A N -0.183 122.653 122.820 0.025 0.000 1.978 308 A HA -0.160 4.153 4.320 -0.012 0.000 0.220 308 A C 2.129 179.720 177.584 0.013 0.000 1.170 308 A CA 1.425 53.478 52.037 0.026 0.000 0.636 308 A CB -0.568 18.444 19.000 0.019 0.000 0.810 308 A HN 0.413 nan 8.150 nan 0.000 0.448 309 L N -1.085 120.140 121.223 0.003 0.000 2.591 309 L HA 0.180 4.512 4.340 -0.012 0.000 0.228 309 L C 1.601 178.466 176.870 -0.009 0.000 1.133 309 L CA 0.465 55.303 54.840 -0.004 0.000 0.880 309 L CB -0.139 41.915 42.059 -0.007 0.000 1.033 309 L HN 0.559 nan 8.230 nan 0.000 0.450 310 G N 0.534 109.326 108.800 -0.014 0.000 2.225 310 G HA2 -0.284 3.669 3.960 -0.012 0.000 0.267 310 G HA3 -0.284 3.669 3.960 -0.012 0.000 0.267 310 G C 0.326 175.212 174.900 -0.023 0.000 1.024 310 G CA 0.315 45.400 45.100 -0.024 0.000 0.784 310 G HN 0.513 nan 8.290 nan 0.000 0.507 311 A N -1.265 121.543 122.820 -0.020 0.000 2.256 311 A HA 0.854 5.167 4.320 -0.012 0.000 0.318 311 A C 0.897 178.479 177.584 -0.003 0.000 1.103 311 A CA 0.444 52.473 52.037 -0.013 0.000 0.860 311 A CB 0.828 19.822 19.000 -0.011 0.000 1.182 311 A HN 0.279 nan 8.150 nan 0.000 0.501 312 E N -0.716 119.487 120.200 0.006 0.000 2.389 312 E HA 0.134 4.477 4.350 -0.012 0.000 0.199 312 E C 0.327 176.963 176.600 0.060 0.000 0.978 312 E CA 0.836 57.252 56.400 0.027 0.000 0.912 312 E CB 0.435 30.137 29.700 0.003 0.000 0.907 312 E HN 0.717 nan 8.360 nan 0.000 0.494 313 S N -1.694 114.031 115.700 0.041 0.000 2.625 313 S HA 0.270 4.732 4.470 -0.012 0.000 0.271 313 S C 0.294 174.917 174.600 0.039 0.000 1.161 313 S CA -0.798 57.429 58.200 0.045 0.000 0.820 313 S CB 0.457 63.654 63.200 -0.006 0.000 1.137 313 S HN 0.048 nan 8.310 nan 0.000 0.470 314 L N 1.133 122.384 121.223 0.047 0.000 2.376 314 L HA 0.111 4.444 4.340 -0.012 0.000 0.219 314 L C 2.734 179.614 176.870 0.016 0.000 1.133 314 L CA 1.171 56.032 54.840 0.035 0.000 0.816 314 L CB -0.824 41.262 42.059 0.044 0.000 0.933 314 L HN 0.930 nan 8.230 nan 0.000 0.449 315 A N -0.483 122.340 122.820 0.006 0.000 2.121 315 A HA -0.161 4.151 4.320 -0.012 0.000 0.218 315 A C 1.655 179.218 177.584 -0.035 0.000 1.154 315 A CA 1.226 53.255 52.037 -0.012 0.000 0.679 315 A CB -0.256 18.735 19.000 -0.015 0.000 0.795 315 A HN 0.328 nan 8.150 nan 0.000 0.458 316 D N -0.787 119.598 120.400 -0.026 0.000 2.347 316 D HA 0.008 4.641 4.640 -0.012 0.000 0.213 316 D C 1.500 177.777 176.300 -0.037 0.000 0.985 316 D CA 1.503 55.481 54.000 -0.036 0.000 0.879 316 D CB 0.552 41.337 40.800 -0.024 0.000 0.919 316 D HN 0.535 nan 8.370 nan 0.000 0.526 317 V N -2.596 117.302 119.914 -0.026 0.000 3.392 317 V HA 0.353 4.466 4.120 -0.012 0.000 0.294 317 V C 0.294 176.379 176.094 -0.015 0.000 1.561 317 V CA -0.376 61.912 62.300 -0.019 0.000 1.056 317 V CB 0.267 32.088 31.823 -0.003 0.000 0.882 317 V HN -0.158 nan 8.190 nan 0.000 0.440 318 I N 1.520 122.078 120.570 -0.019 0.000 2.378 318 I HA 0.672 4.834 4.170 -0.012 0.000 0.291 318 I C 1.689 177.766 176.117 -0.066 0.000 0.992 318 I CA -0.105 61.192 61.300 -0.006 0.000 1.154 318 I CB 1.950 39.971 38.000 0.035 0.000 1.315 318 I HN 0.126 nan 8.210 nan 0.000 0.448 319 A N 6.629 129.403 122.820 -0.077 0.000 1.892 319 A HA -0.083 4.230 4.320 -0.012 0.000 0.218 319 A C 0.523 177.728 177.584 -0.633 0.000 1.188 319 A CA 1.702 53.562 52.037 -0.296 0.000 0.631 319 A CB -0.185 18.744 19.000 -0.118 0.000 0.822 319 A HN 0.586 nan 8.150 nan 0.000 0.447 320 F N -0.214 119.750 119.950 0.023 0.000 2.745 320 F HA 0.328 4.850 4.527 -0.009 0.000 0.343 320 F C 0.535 176.352 175.800 0.029 0.000 1.196 320 F CA -0.495 57.519 58.000 0.023 0.000 1.021 320 F CB 1.152 40.171 39.000 0.032 0.000 1.297 320 F HN 0.091 nan 8.300 nan 0.000 0.486 321 T N -1.553 113.094 114.554 0.154 0.000 2.748 321 T HA 0.119 4.461 4.350 -0.012 0.000 0.304 321 T C 1.170 175.951 174.700 0.135 0.000 1.041 321 T CA -0.485 61.688 62.100 0.122 0.000 1.033 321 T CB 1.626 70.540 68.868 0.076 0.000 0.995 321 T HN 0.438 nan 8.240 nan 0.000 0.536 322 V N 1.486 121.470 119.914 0.116 0.000 2.490 322 V HA -0.157 3.956 4.120 -0.012 0.000 0.250 322 V C 2.412 178.560 176.094 0.091 0.000 1.061 322 V CA 2.585 64.949 62.300 0.107 0.000 1.064 322 V CB -1.189 30.706 31.823 0.119 0.000 0.670 322 V HN 1.059 nan 8.190 nan 0.000 0.461 323 D N 1.352 121.801 120.400 0.083 0.000 2.265 323 D HA -0.269 4.364 4.640 -0.012 0.000 0.208 323 D C 1.879 178.223 176.300 0.073 0.000 0.977 323 D CA 1.923 55.963 54.000 0.067 0.000 0.871 323 D CB -0.387 40.444 40.800 0.052 0.000 0.925 323 D HN 0.741 nan 8.370 nan 0.000 0.485 324 R N -0.854 119.706 120.500 0.101 0.000 2.531 324 R HA 0.570 4.903 4.340 -0.012 0.000 0.316 324 R C 0.784 177.154 176.300 0.116 0.000 0.955 324 R CA -0.172 55.999 56.100 0.119 0.000 1.120 324 R CB 0.247 30.637 30.300 0.150 0.000 1.361 324 R HN 0.048 nan 8.270 nan 0.000 0.534 325 A N 0.000 122.880 122.820 0.099 0.000 2.254 325 A HA 0.000 4.313 4.320 -0.012 0.000 0.244 325 A CA 0.000 52.047 52.037 0.018 0.000 0.836 325 A CB 0.000 19.036 19.000 0.059 0.000 0.831 325 A HN 0.000 nan 8.150 nan 0.000 0.486