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 1x9f_1_B DATA FIRST_RESID 1 DATA SEQUENCE KKQcGVLEGL KVKSEWGRAY GSGHDREAFS QAIWRATFAQ VPESRSLFKR DATA SEQUENCE VHGDDTSHPA FIAHADRVLG GLDIAISTLD QPATLKEELD HLQVQHEGRK DATA SEQUENCE IPDNYFDAFK TAILHVVAAQ LGRCYDREAW DAcIDHIEDG IKGHH 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 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.600 176.600 0.001 0.000 0.988 1 K CA 0.000 56.292 56.287 0.008 0.000 0.838 1 K CB 0.000 32.508 32.500 0.012 0.000 1.064 2 K N 1.344 121.743 120.400 -0.002 0.000 2.610 2 K HA 0.218 4.538 4.320 -0.000 0.000 0.267 2 K C -1.785 174.803 176.600 -0.020 0.000 0.943 2 K CA -0.344 55.936 56.287 -0.013 0.000 0.862 2 K CB 2.070 34.562 32.500 -0.013 0.000 1.376 2 K HN -0.030 nan 8.250 nan 0.000 0.412 3 Q N 1.170 120.949 119.800 -0.036 0.000 2.226 3 Q HA 0.293 4.633 4.340 -0.000 0.000 0.256 3 Q C -0.621 175.330 176.000 -0.081 0.000 0.962 3 Q CA -0.655 55.114 55.803 -0.057 0.000 0.887 3 Q CB 2.151 30.848 28.738 -0.067 0.000 1.282 3 Q HN 0.618 nan 8.270 nan 0.000 0.449 4 c N 3.217 121.746 118.600 -0.118 0.000 3.031 4 c HA 0.340 4.910 4.570 -0.000 0.000 0.489 4 c C 0.828 174.815 174.090 -0.171 0.000 1.020 4 c CA -0.488 55.754 56.329 -0.146 0.000 1.104 4 c CB -2.040 40.372 42.510 -0.163 0.000 1.470 4 c HN 0.770 nan 8.230 nan 0.000 0.583 5 G N 2.523 111.251 108.800 -0.121 0.000 2.525 5 G HA2 0.384 4.344 3.960 -0.000 0.000 0.287 5 G HA3 0.384 4.344 3.960 -0.000 0.000 0.287 5 G C 0.971 175.817 174.900 -0.091 0.000 1.350 5 G CA -0.062 44.975 45.100 -0.105 0.000 1.039 5 G HN 0.377 nan 8.290 nan 0.000 0.513 6 V N -0.320 119.551 119.914 -0.072 0.000 2.252 6 V HA -0.156 3.964 4.120 -0.000 0.000 0.249 6 V C 2.912 178.972 176.094 -0.057 0.000 1.056 6 V CA 1.454 63.718 62.300 -0.059 0.000 1.022 6 V CB -0.613 31.183 31.823 -0.045 0.000 0.641 6 V HN 0.394 nan 8.190 nan 0.000 0.445 7 L N 0.407 121.599 121.223 -0.051 0.000 2.056 7 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 7 L C 2.694 179.530 176.870 -0.056 0.000 1.078 7 L CA 1.755 56.569 54.840 -0.044 0.000 0.749 7 L CB -1.299 40.739 42.059 -0.034 0.000 0.901 7 L HN 0.509 nan 8.230 nan 0.000 0.433 8 E N -0.770 119.388 120.200 -0.070 0.000 2.110 8 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 8 E C 2.200 178.719 176.600 -0.135 0.000 0.988 8 E CA 1.299 57.643 56.400 -0.093 0.000 0.804 8 E CB -0.875 28.772 29.700 -0.089 0.000 0.745 8 E HN 0.436 nan 8.360 nan 0.000 0.458 9 G N 1.577 110.304 108.800 -0.122 0.000 2.402 9 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.216 9 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.216 9 G C 1.595 176.425 174.900 -0.118 0.000 1.162 9 G CA 0.605 45.623 45.100 -0.135 0.000 0.777 9 G HN 0.109 nan 8.290 nan 0.000 0.539 10 L N 0.897 122.073 121.223 -0.079 0.000 1.989 10 L HA -0.031 4.309 4.340 -0.000 0.000 0.211 10 L C 2.706 179.547 176.870 -0.049 0.000 1.071 10 L CA 2.068 56.877 54.840 -0.051 0.000 0.749 10 L CB -0.825 41.214 42.059 -0.033 0.000 0.890 10 L HN 0.281 nan 8.230 nan 0.000 0.431 11 K N -0.927 119.438 120.400 -0.059 0.000 2.026 11 K HA -0.139 4.181 4.320 -0.000 0.000 0.208 11 K C 1.974 178.533 176.600 -0.069 0.000 1.048 11 K CA 1.571 57.838 56.287 -0.032 0.000 0.929 11 K CB -0.050 32.437 32.500 -0.021 0.000 0.713 11 K HN 0.154 nan 8.250 nan 0.000 0.439 12 V N 1.828 121.591 119.914 -0.253 0.000 2.407 12 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 12 V C 2.168 178.087 176.094 -0.292 0.000 1.055 12 V CA 1.807 63.760 62.300 -0.578 0.000 1.049 12 V CB -0.427 30.861 31.823 -0.892 0.000 0.662 12 V HN 0.358 nan 8.190 nan 0.000 0.455 13 K N -0.005 120.308 120.400 -0.144 0.000 2.032 13 K HA -0.177 4.143 4.320 -0.000 0.000 0.209 13 K C 2.475 179.149 176.600 0.124 0.000 1.048 13 K CA 1.902 58.189 56.287 0.001 0.000 0.927 13 K CB -0.350 32.145 32.500 -0.008 0.000 0.712 13 K HN 0.374 nan 8.250 nan 0.000 0.441 14 S N 1.036 116.790 115.700 0.091 0.000 2.355 14 S HA -0.130 4.340 4.470 -0.000 0.000 0.222 14 S C 1.766 176.479 174.600 0.189 0.000 1.031 14 S CA 1.233 59.504 58.200 0.120 0.000 0.993 14 S CB -0.128 63.123 63.200 0.084 0.000 0.859 14 S HN 0.322 nan 8.310 nan 0.000 0.453 15 E N 0.175 120.540 120.200 0.275 0.000 2.150 15 E HA -0.149 4.201 4.350 -0.000 0.000 0.193 15 E C 1.771 178.714 176.600 0.572 0.000 0.985 15 E CA 0.680 57.346 56.400 0.444 0.000 0.814 15 E CB -0.137 29.985 29.700 0.703 0.000 0.752 15 E HN 0.675 nan 8.360 nan 0.000 0.466 16 W N 1.686 123.236 121.300 0.416 0.000 2.354 16 W HA -0.142 4.518 4.660 -0.000 0.000 0.315 16 W C 2.016 178.655 176.519 0.200 0.000 1.206 16 W CA 1.716 59.290 57.345 0.382 0.000 1.290 16 W CB -0.516 29.043 29.460 0.166 0.000 1.152 16 W HN 0.077 nan 8.180 nan 0.000 0.489 17 G N 1.109 109.983 108.800 0.123 0.000 2.529 17 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.219 17 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.219 17 G C 1.603 176.442 174.900 -0.101 0.000 1.177 17 G CA 1.505 46.603 45.100 -0.003 0.000 0.773 17 G HN 0.260 nan 8.290 nan 0.000 0.573 18 R N 0.221 120.697 120.500 -0.040 0.000 2.120 18 R HA 0.130 4.470 4.340 -0.000 0.000 0.234 18 R C 2.853 179.034 176.300 -0.199 0.000 1.123 18 R CA 1.302 57.353 56.100 -0.082 0.000 0.975 18 R CB -0.210 30.084 30.300 -0.011 0.000 0.866 18 R HN 0.381 nan 8.270 nan 0.000 0.446 19 A N -1.009 121.648 122.820 -0.271 0.000 1.984 19 A HA -0.065 4.255 4.320 -0.000 0.000 0.214 19 A C 1.832 178.793 177.584 -1.038 0.000 1.173 19 A CA 0.381 52.114 52.037 -0.505 0.000 0.673 19 A CB -0.509 18.287 19.000 -0.340 0.000 0.830 19 A HN 0.468 nan 8.150 nan 0.000 0.453 20 Y N 0.544 120.126 120.300 -1.198 0.000 2.181 20 Y HA 0.129 4.679 4.550 -0.000 0.000 0.288 20 Y C 1.689 177.115 175.900 -0.791 0.000 1.146 20 Y CA 0.616 57.917 58.100 -1.332 0.000 1.164 20 Y CB -0.212 37.457 38.460 -1.318 0.000 0.982 20 Y HN 0.538 nan 8.280 nan 0.000 0.515 21 G N 0.230 108.707 108.800 -0.539 0.000 2.598 21 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.269 21 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.269 21 G C -0.469 174.149 174.900 -0.471 0.000 1.289 21 G CA 0.143 44.992 45.100 -0.419 0.000 0.926 21 G HN 1.027 nan 8.290 nan 0.000 0.567 22 S N -2.197 113.309 115.700 -0.323 0.000 2.656 22 S HA 0.898 5.368 4.470 -0.000 0.000 0.273 22 S C 1.239 175.721 174.600 -0.198 0.000 1.168 22 S CA 0.486 58.516 58.200 -0.284 0.000 0.817 22 S CB 1.253 64.324 63.200 -0.216 0.000 1.146 22 S HN 2.981 nan 8.310 nan 0.000 0.475 23 G N 1.320 110.006 108.800 -0.190 0.000 2.627 23 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.312 23 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.312 23 G C 0.677 175.459 174.900 -0.197 0.000 1.299 23 G CA 0.883 45.850 45.100 -0.223 0.000 0.989 23 G HN 1.031 nan 8.290 nan 0.000 0.547 24 H N 1.205 120.254 119.070 -0.036 0.000 2.387 24 H HA -0.058 4.498 4.556 -0.000 0.000 0.299 24 H C 2.474 177.796 175.328 -0.011 0.000 1.090 24 H CA 1.810 57.849 56.048 -0.015 0.000 1.332 24 H CB -0.290 29.465 29.762 -0.011 0.000 1.386 24 H HN 0.513 nan 8.280 nan 0.000 0.516 25 D N 0.586 121.020 120.400 0.058 0.000 2.149 25 D HA -0.140 4.500 4.640 -0.000 0.000 0.198 25 D C 2.313 178.621 176.300 0.013 0.000 0.990 25 D CA 0.691 54.696 54.000 0.009 0.000 0.839 25 D CB -0.142 40.617 40.800 -0.068 0.000 0.948 25 D HN 0.343 nan 8.370 nan 0.000 0.460 26 R N 0.975 121.445 120.500 -0.049 0.000 2.075 26 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 26 R C 1.986 178.369 176.300 0.139 0.000 1.126 26 R CA 1.064 57.150 56.100 -0.023 0.000 0.963 26 R CB 0.112 30.285 30.300 -0.211 0.000 0.858 26 R HN 0.166 nan 8.270 nan 0.000 0.435 27 E N 0.105 120.364 120.200 0.097 0.000 2.038 27 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 27 E C 1.996 178.696 176.600 0.166 0.000 1.000 27 E CA 1.338 57.820 56.400 0.136 0.000 0.803 27 E CB -0.174 29.604 29.700 0.130 0.000 0.750 27 E HN 0.463 nan 8.360 nan 0.000 0.448 28 A N 1.076 123.990 122.820 0.157 0.000 1.908 28 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 28 A C 2.005 179.688 177.584 0.166 0.000 1.181 28 A CA 1.302 53.425 52.037 0.142 0.000 0.627 28 A CB -0.778 18.288 19.000 0.112 0.000 0.818 28 A HN 0.328 nan 8.150 nan 0.000 0.445 29 F N 1.363 121.328 119.950 0.025 0.000 2.102 29 F HA -0.162 4.365 4.527 -0.000 0.000 0.298 29 F C 2.597 178.435 175.800 0.062 0.000 1.105 29 F CA 1.835 59.842 58.000 0.013 0.000 1.239 29 F CB -0.548 38.446 39.000 -0.009 0.000 0.991 29 F HN 0.199 nan 8.300 nan 0.000 0.474 30 S N 0.055 115.830 115.700 0.125 0.000 2.370 30 S HA -0.270 4.200 4.470 -0.000 0.000 0.226 30 S C 1.875 176.549 174.600 0.122 0.000 1.033 30 S CA 1.738 59.997 58.200 0.098 0.000 1.011 30 S CB -0.434 62.893 63.200 0.211 0.000 0.852 30 S HN 0.565 nan 8.310 nan 0.000 0.457 31 Q N 0.610 120.504 119.800 0.156 0.000 2.083 31 Q HA 0.072 4.412 4.340 -0.000 0.000 0.198 31 Q C 2.586 178.649 176.000 0.105 0.000 0.969 31 Q CA 1.114 57.049 55.803 0.221 0.000 0.838 31 Q CB -0.381 28.480 28.738 0.206 0.000 0.900 31 Q HN 0.572 nan 8.270 nan 0.000 0.436 32 A N 1.296 124.119 122.820 0.004 0.000 1.917 32 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 32 A C 2.071 179.560 177.584 -0.159 0.000 1.182 32 A CA 1.435 53.435 52.037 -0.061 0.000 0.633 32 A CB -0.743 18.209 19.000 -0.081 0.000 0.819 32 A HN 0.312 nan 8.150 nan 0.000 0.448 33 I N -2.795 117.588 120.570 -0.312 0.000 2.202 33 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 33 I C 2.468 178.282 176.117 -0.506 0.000 1.091 33 I CA 1.394 62.393 61.300 -0.501 0.000 1.368 33 I CB -0.368 37.192 38.000 -0.734 0.000 1.058 33 I HN 0.538 nan 8.210 nan 0.000 0.410 34 W N 1.056 122.238 121.300 -0.198 0.000 2.363 34 W HA -0.120 4.540 4.660 -0.000 0.000 0.296 34 W C 2.804 178.997 176.519 -0.543 0.000 1.212 34 W CA 0.752 57.879 57.345 -0.363 0.000 1.260 34 W CB -0.208 29.160 29.460 -0.153 0.000 1.131 34 W HN -0.051 nan 8.180 nan 0.000 0.530 35 R N -0.091 120.393 120.500 -0.026 0.000 2.075 35 R HA -0.113 4.227 4.340 -0.000 0.000 0.232 35 R C 2.369 178.664 176.300 -0.008 0.000 1.126 35 R CA 1.508 57.628 56.100 0.033 0.000 0.963 35 R CB -0.870 29.472 30.300 0.070 0.000 0.858 35 R HN 0.135 nan 8.270 nan 0.000 0.435 36 A N 0.328 123.100 122.820 -0.081 0.000 1.933 36 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 36 A C 2.117 179.634 177.584 -0.111 0.000 1.175 36 A CA 1.876 53.855 52.037 -0.098 0.000 0.628 36 A CB -0.751 18.180 19.000 -0.115 0.000 0.814 36 A HN 0.274 nan 8.150 nan 0.000 0.444 37 T N -0.341 114.100 114.554 -0.189 0.000 2.674 37 T HA -0.133 4.217 4.350 -0.000 0.000 0.265 37 T C 1.606 176.354 174.700 0.079 0.000 1.039 37 T CA 1.633 63.663 62.100 -0.117 0.000 1.150 37 T CB -0.548 68.181 68.868 -0.232 0.000 0.864 37 T HN 0.522 nan 8.240 nan 0.000 0.427 38 F N 1.445 121.468 119.950 0.122 0.000 2.171 38 F HA -0.071 4.456 4.527 -0.000 0.000 0.300 38 F C 2.866 178.686 175.800 0.033 0.000 1.090 38 F CA 0.355 58.405 58.000 0.083 0.000 1.293 38 F CB -0.386 38.661 39.000 0.079 0.000 1.013 38 F HN 0.151 nan 8.300 nan 0.000 0.486 39 A N -0.364 122.569 122.820 0.189 0.000 1.978 39 A HA -0.273 4.047 4.320 -0.000 0.000 0.220 39 A C 2.098 179.722 177.584 0.066 0.000 1.170 39 A CA 1.950 54.043 52.037 0.093 0.000 0.636 39 A CB -0.723 18.298 19.000 0.036 0.000 0.810 39 A HN 0.496 nan 8.150 nan 0.000 0.448 40 Q N -0.493 119.345 119.800 0.063 0.000 2.165 40 Q HA 0.051 4.391 4.340 -0.000 0.000 0.197 40 Q C 0.160 176.215 176.000 0.091 0.000 0.952 40 Q CA 1.378 57.213 55.803 0.052 0.000 0.848 40 Q CB 0.290 29.043 28.738 0.026 0.000 0.931 40 Q HN 0.619 nan 8.270 nan 0.000 0.470 41 V N -1.491 118.494 119.914 0.119 0.000 2.384 41 V HA 0.372 4.492 4.120 -0.000 0.000 0.257 41 V C -2.277 173.875 176.094 0.096 0.000 0.969 41 V CA -1.514 60.856 62.300 0.118 0.000 0.910 41 V CB 0.849 32.748 31.823 0.127 0.000 1.150 41 V HN 0.041 nan 8.190 nan 0.000 0.481 42 P HA -0.143 nan 4.420 nan 0.000 0.219 42 P C 1.314 178.606 177.300 -0.014 0.000 1.146 42 P CA 1.330 64.458 63.100 0.047 0.000 0.808 42 P CB 0.469 32.187 31.700 0.030 0.000 0.779 43 E N 0.619 120.837 120.200 0.031 0.000 2.130 43 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 43 E C 2.125 178.718 176.600 -0.011 0.000 0.998 43 E CA 1.789 58.223 56.400 0.057 0.000 0.806 43 E CB -0.815 29.010 29.700 0.208 0.000 0.738 43 E HN 0.450 nan 8.360 nan 0.000 0.459 44 S N 0.715 116.285 115.700 -0.216 0.000 2.447 44 S HA -0.117 4.353 4.470 -0.000 0.000 0.233 44 S C 1.981 176.609 174.600 0.048 0.000 1.006 44 S CA 0.814 58.789 58.200 -0.375 0.000 0.957 44 S CB -0.189 62.600 63.200 -0.685 0.000 0.773 44 S HN 0.128 nan 8.310 nan 0.000 0.507 45 R N 1.880 122.319 120.500 -0.101 0.000 2.103 45 R HA -0.142 4.198 4.340 -0.000 0.000 0.242 45 R C 2.503 178.728 176.300 -0.125 0.000 1.142 45 R CA 1.903 57.773 56.100 -0.384 0.000 0.960 45 R CB -0.671 29.217 30.300 -0.687 0.000 0.858 45 R HN 0.696 nan 8.270 nan 0.000 0.439 46 S N 0.055 115.680 115.700 -0.124 0.000 2.440 46 S HA -0.135 4.335 4.470 -0.000 0.000 0.238 46 S C 1.741 176.249 174.600 -0.152 0.000 1.010 46 S CA 0.938 59.070 58.200 -0.114 0.000 0.972 46 S CB -0.263 62.892 63.200 -0.075 0.000 0.774 46 S HN 0.209 nan 8.310 nan 0.000 0.501 47 L N -0.005 121.071 121.223 -0.244 0.000 2.362 47 L HA 0.248 4.588 4.340 -0.000 0.000 0.219 47 L C 1.110 177.594 176.870 -0.642 0.000 1.134 47 L CA 1.222 55.768 54.840 -0.490 0.000 0.807 47 L CB -0.889 40.736 42.059 -0.724 0.000 0.927 47 L HN 0.374 nan 8.230 nan 0.000 0.447 48 F N -2.225 117.649 119.950 -0.125 0.000 2.708 48 F HA 0.183 4.710 4.527 -0.000 0.000 0.300 48 F C 1.865 177.571 175.800 -0.157 0.000 1.118 48 F CA -0.325 57.581 58.000 -0.158 0.000 1.307 48 F CB -0.042 38.919 39.000 -0.066 0.000 0.986 48 F HN -0.184 nan 8.300 nan 0.000 0.522 49 K N 1.288 121.643 120.400 -0.074 0.000 2.097 49 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 49 K C 2.209 178.705 176.600 -0.174 0.000 1.049 49 K CA 1.226 57.435 56.287 -0.130 0.000 0.933 49 K CB -0.108 32.309 32.500 -0.138 0.000 0.717 49 K HN 0.103 nan 8.250 nan 0.000 0.442 50 R N -0.458 119.957 120.500 -0.140 0.000 2.285 50 R HA -0.019 4.321 4.340 -0.000 0.000 0.213 50 R C 0.394 176.635 176.300 -0.098 0.000 1.068 50 R CA 0.918 56.939 56.100 -0.133 0.000 1.004 50 R CB 0.195 30.434 30.300 -0.103 0.000 0.873 50 R HN 0.088 nan 8.270 nan 0.000 0.467 51 V N 0.595 120.475 119.914 -0.057 0.000 2.991 51 V HA 0.124 4.244 4.120 -0.000 0.000 0.355 51 V C -0.981 175.238 176.094 0.208 0.000 1.384 51 V CA -0.329 62.002 62.300 0.051 0.000 1.171 51 V CB -0.468 31.303 31.823 -0.087 0.000 1.190 51 V HN 0.548 nan 8.190 nan 0.000 0.540 52 H N -0.364 118.673 119.070 -0.055 0.000 2.826 52 H HA -0.183 4.373 4.556 -0.000 0.000 0.306 52 H C 1.697 176.989 175.328 -0.059 0.000 1.235 52 H CA 0.823 56.791 56.048 -0.134 0.000 1.150 52 H CB -1.353 28.142 29.762 -0.444 0.000 1.409 52 H HN 0.560 nan 8.280 nan 0.000 0.420 53 G N 0.566 109.395 108.800 0.047 0.000 2.498 53 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.219 53 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.219 53 G C 1.509 176.205 174.900 -0.340 0.000 1.119 53 G CA 0.857 45.872 45.100 -0.142 0.000 0.766 53 G HN 0.764 nan 8.290 nan 0.000 0.552 54 D N 0.119 120.394 120.400 -0.209 0.000 2.264 54 D HA -0.072 4.568 4.640 -0.000 0.000 0.208 54 D C 0.067 176.280 176.300 -0.145 0.000 0.966 54 D CA 0.600 54.490 54.000 -0.183 0.000 0.864 54 D CB 0.120 40.849 40.800 -0.118 0.000 0.933 54 D HN 0.303 nan 8.370 nan 0.000 0.499 55 D N 0.271 120.594 120.400 -0.128 0.000 2.473 55 D HA 0.085 4.725 4.640 -0.000 0.000 0.253 55 D C 0.765 176.982 176.300 -0.137 0.000 1.233 55 D CA -0.516 53.447 54.000 -0.061 0.000 0.908 55 D CB 1.624 42.471 40.800 0.079 0.000 1.170 55 D HN -0.110 nan 8.370 nan 0.000 0.558 56 T N -0.159 114.267 114.554 -0.214 0.000 3.160 56 T HA -0.001 4.349 4.350 -0.000 0.000 0.257 56 T C 1.283 176.056 174.700 0.122 0.000 1.147 56 T CA 0.318 62.261 62.100 -0.261 0.000 1.064 56 T CB 0.025 68.808 68.868 -0.142 0.000 0.949 56 T HN 0.159 nan 8.240 nan 0.000 0.526 57 S N 0.043 115.805 115.700 0.104 0.000 2.524 57 S HA 0.084 4.554 4.470 -0.000 0.000 0.216 57 S C 0.672 175.353 174.600 0.135 0.000 0.987 57 S CA -0.504 57.769 58.200 0.120 0.000 0.909 57 S CB -0.328 62.910 63.200 0.064 0.000 0.781 57 S HN 0.659 nan 8.310 nan 0.000 0.521 58 H N 3.868 122.987 119.070 0.082 0.000 2.928 58 H HA 0.052 4.608 4.556 -0.000 0.000 0.338 58 H C -1.720 173.660 175.328 0.087 0.000 1.047 58 H CA -1.040 55.033 56.048 0.042 0.000 1.435 58 H CB 1.165 30.926 29.762 -0.002 0.000 1.428 58 H HN 0.027 nan 8.280 nan 0.000 0.590 59 P HA -0.156 nan 4.420 nan 0.000 0.216 59 P C 1.098 178.520 177.300 0.202 0.000 1.150 59 P CA 1.815 64.941 63.100 0.043 0.000 0.837 59 P CB 0.006 31.651 31.700 -0.092 0.000 0.786 60 A N -0.889 122.170 122.820 0.397 0.000 1.972 60 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 60 A C 2.115 179.858 177.584 0.265 0.000 1.169 60 A CA 1.205 53.413 52.037 0.284 0.000 0.635 60 A CB -1.742 17.390 19.000 0.220 0.000 0.810 60 A HN 0.143 nan 8.150 nan 0.000 0.446 61 F N 0.594 120.667 119.950 0.206 0.000 2.163 61 F HA -0.066 4.461 4.527 -0.000 0.000 0.297 61 F C 1.961 177.853 175.800 0.153 0.000 1.094 61 F CA 0.981 59.073 58.000 0.153 0.000 1.290 61 F CB 0.004 39.084 39.000 0.134 0.000 1.017 61 F HN 0.109 nan 8.300 nan 0.000 0.483 62 I N 0.797 121.496 120.570 0.216 0.000 2.163 62 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 62 I C 2.762 178.892 176.117 0.022 0.000 1.085 62 I CA 1.552 62.924 61.300 0.121 0.000 1.347 62 I CB -2.157 35.931 38.000 0.147 0.000 1.044 62 I HN 0.210 nan 8.210 nan 0.000 0.408 63 A N 0.405 123.256 122.820 0.053 0.000 1.883 63 A HA -0.311 4.009 4.320 -0.000 0.000 0.217 63 A C 2.323 179.907 177.584 0.000 0.000 1.186 63 A CA 2.350 54.414 52.037 0.044 0.000 0.624 63 A CB -1.239 17.805 19.000 0.073 0.000 0.822 63 A HN 0.615 nan 8.150 nan 0.000 0.444 64 H N -0.085 118.902 119.070 -0.138 0.000 2.352 64 H HA 0.015 4.571 4.556 -0.000 0.000 0.299 64 H C 2.071 177.251 175.328 -0.247 0.000 1.097 64 H CA 2.187 58.103 56.048 -0.221 0.000 1.311 64 H CB -0.308 29.233 29.762 -0.369 0.000 1.377 64 H HN 0.377 nan 8.280 nan 0.000 0.504 65 A N 0.219 122.712 122.820 -0.544 0.000 1.897 65 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 65 A C 2.121 179.703 177.584 -0.004 0.000 1.181 65 A CA 1.621 53.474 52.037 -0.307 0.000 0.620 65 A CB -0.491 18.433 19.000 -0.126 0.000 0.821 65 A HN 0.540 nan 8.150 nan 0.000 0.443 66 D N -0.799 119.617 120.400 0.026 0.000 2.149 66 D HA -0.135 4.505 4.640 -0.000 0.000 0.198 66 D C 2.111 178.487 176.300 0.126 0.000 0.990 66 D CA 1.174 55.250 54.000 0.127 0.000 0.839 66 D CB -0.172 40.688 40.800 0.098 0.000 0.948 66 D HN 0.422 nan 8.370 nan 0.000 0.460 67 R N -0.141 120.373 120.500 0.023 0.000 2.081 67 R HA -0.084 4.255 4.340 -0.000 0.000 0.235 67 R C 2.128 178.462 176.300 0.056 0.000 1.131 67 R CA 0.794 56.914 56.100 0.034 0.000 0.960 67 R CB -0.196 30.098 30.300 -0.010 0.000 0.856 67 R HN 0.045 nan 8.270 nan 0.000 0.436 68 V N 1.104 121.011 119.914 -0.011 0.000 2.295 68 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 68 V C 2.246 178.466 176.094 0.210 0.000 1.049 68 V CA 1.701 64.067 62.300 0.110 0.000 1.024 68 V CB -0.423 31.523 31.823 0.204 0.000 0.648 68 V HN 0.363 nan 8.190 nan 0.000 0.447 69 L N 0.393 121.781 121.223 0.275 0.000 2.265 69 L HA -0.071 4.269 4.340 -0.000 0.000 0.215 69 L C 2.562 179.610 176.870 0.296 0.000 1.117 69 L CA 1.426 56.481 54.840 0.358 0.000 0.782 69 L CB -1.137 41.256 42.059 0.557 0.000 0.914 69 L HN 0.505 nan 8.230 nan 0.000 0.441 70 G N -0.043 108.923 108.800 0.276 0.000 2.402 70 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.216 70 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.216 70 G C 1.577 176.561 174.900 0.140 0.000 1.162 70 G CA 0.701 45.945 45.100 0.240 0.000 0.777 70 G HN 0.461 nan 8.290 nan 0.000 0.539 71 G N 0.788 109.659 108.800 0.119 0.000 2.404 71 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.215 71 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.215 71 G C 1.739 176.644 174.900 0.009 0.000 1.174 71 G CA 0.970 46.120 45.100 0.084 0.000 0.780 71 G HN 0.381 nan 8.290 nan 0.000 0.537 72 L N 1.026 122.237 121.223 -0.019 0.000 2.083 72 L HA -0.005 4.335 4.340 -0.000 0.000 0.209 72 L C 2.234 178.847 176.870 -0.429 0.000 1.083 72 L CA 2.503 57.225 54.840 -0.197 0.000 0.752 72 L CB -0.609 41.332 42.059 -0.196 0.000 0.899 72 L HN 0.314 nan 8.230 nan 0.000 0.433 73 D N -0.730 119.487 120.400 -0.304 0.000 2.123 73 D HA -0.236 4.404 4.640 -0.000 0.000 0.196 73 D C 2.148 178.369 176.300 -0.131 0.000 0.992 73 D CA 1.794 55.658 54.000 -0.227 0.000 0.833 73 D CB -0.119 40.771 40.800 0.150 0.000 0.954 73 D HN 0.485 nan 8.370 nan 0.000 0.455 74 I N 0.383 120.919 120.570 -0.056 0.000 2.179 74 I HA -0.253 3.917 4.170 -0.000 0.000 0.242 74 I C 2.519 178.585 176.117 -0.085 0.000 1.088 74 I CA 1.076 62.355 61.300 -0.036 0.000 1.357 74 I CB -0.410 37.586 38.000 -0.007 0.000 1.051 74 I HN 0.084 nan 8.210 nan 0.000 0.409 75 A N 1.185 123.929 122.820 -0.126 0.000 1.858 75 A HA -0.187 4.133 4.320 -0.000 0.000 0.216 75 A C 2.311 179.785 177.584 -0.184 0.000 1.190 75 A CA 1.627 53.580 52.037 -0.140 0.000 0.617 75 A CB -0.905 18.009 19.000 -0.144 0.000 0.827 75 A HN 0.364 nan 8.150 nan 0.000 0.443 76 I N 0.751 121.133 120.570 -0.313 0.000 2.226 76 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 76 I C 2.858 178.853 176.117 -0.202 0.000 1.100 76 I CA 1.672 62.761 61.300 -0.352 0.000 1.374 76 I CB -0.282 37.311 38.000 -0.678 0.000 1.057 76 I HN 0.531 nan 8.210 nan 0.000 0.413 77 S N -0.280 115.333 115.700 -0.144 0.000 2.442 77 S HA -0.146 4.324 4.470 -0.000 0.000 0.236 77 S C 1.637 176.214 174.600 -0.037 0.000 1.007 77 S CA 1.415 59.591 58.200 -0.040 0.000 0.965 77 S CB -0.837 62.373 63.200 0.018 0.000 0.773 77 S HN 0.581 nan 8.310 nan 0.000 0.504 78 T N -1.298 113.224 114.554 -0.054 0.000 3.215 78 T HA 0.460 4.810 4.350 -0.000 0.000 0.271 78 T C 1.161 175.839 174.700 -0.035 0.000 1.012 78 T CA -0.415 61.664 62.100 -0.036 0.000 0.899 78 T CB -0.356 68.495 68.868 -0.028 0.000 1.089 78 T HN 0.279 nan 8.240 nan 0.000 0.552 79 L N 1.934 123.125 121.223 -0.052 0.000 2.187 79 L HA -0.073 4.267 4.340 -0.000 0.000 0.213 79 L C 2.435 179.288 176.870 -0.028 0.000 1.100 79 L CA 1.690 56.509 54.840 -0.034 0.000 0.765 79 L CB -0.334 41.683 42.059 -0.071 0.000 0.904 79 L HN 0.517 nan 8.230 nan 0.000 0.437 80 D N -0.958 119.422 120.400 -0.033 0.000 2.340 80 D HA -0.110 4.530 4.640 -0.000 0.000 0.220 80 D C 0.472 176.762 176.300 -0.018 0.000 1.039 80 D CA 0.206 54.189 54.000 -0.027 0.000 0.866 80 D CB 0.098 40.883 40.800 -0.026 0.000 0.913 80 D HN 0.379 nan 8.370 nan 0.000 0.523 81 Q N 1.031 120.823 119.800 -0.013 0.000 2.798 81 Q HA 0.229 4.569 4.340 -0.000 0.000 0.250 81 Q C -1.984 174.014 176.000 -0.003 0.000 1.006 81 Q CA -1.742 54.056 55.803 -0.009 0.000 0.759 81 Q CB 2.054 30.786 28.738 -0.009 0.000 1.201 81 Q HN -0.023 nan 8.270 nan 0.000 0.486 82 P HA -0.291 nan 4.420 nan 0.000 0.216 82 P C 0.968 178.272 177.300 0.008 0.000 1.153 82 P CA 1.608 64.719 63.100 0.018 0.000 0.858 82 P CB 0.361 32.070 31.700 0.016 0.000 0.789 83 A N -0.351 122.469 122.820 0.001 0.000 1.902 83 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 83 A C 2.380 179.961 177.584 -0.006 0.000 1.181 83 A CA 2.502 54.538 52.037 -0.003 0.000 0.623 83 A CB -1.852 17.146 19.000 -0.004 0.000 0.818 83 A HN 0.200 nan 8.150 nan 0.000 0.443 84 T N 0.007 114.556 114.554 -0.008 0.000 2.777 84 T HA -0.096 4.254 4.350 -0.000 0.000 0.266 84 T C 1.847 176.538 174.700 -0.016 0.000 1.040 84 T CA 1.376 63.468 62.100 -0.012 0.000 1.141 84 T CB -0.365 68.495 68.868 -0.012 0.000 0.868 84 T HN 0.323 nan 8.240 nan 0.000 0.444 85 L N 1.603 122.816 121.223 -0.017 0.000 2.012 85 L HA -0.048 4.292 4.340 -0.000 0.000 0.210 85 L C 2.282 179.130 176.870 -0.038 0.000 1.073 85 L CA 1.935 56.757 54.840 -0.030 0.000 0.748 85 L CB -0.594 41.452 42.059 -0.021 0.000 0.891 85 L HN 0.024 nan 8.230 nan 0.000 0.431 86 K N -0.362 120.022 120.400 -0.028 0.000 2.063 86 K HA -0.232 4.088 4.320 -0.000 0.000 0.208 86 K C 2.104 178.693 176.600 -0.017 0.000 1.048 86 K CA 1.690 57.957 56.287 -0.032 0.000 0.928 86 K CB -0.234 32.255 32.500 -0.019 0.000 0.713 86 K HN 0.327 nan 8.250 nan 0.000 0.442 87 E N 0.289 120.485 120.200 -0.007 0.000 2.072 87 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 87 E C 1.802 178.417 176.600 0.026 0.000 0.985 87 E CA 1.371 57.776 56.400 0.008 0.000 0.801 87 E CB -0.204 29.496 29.700 -0.000 0.000 0.750 87 E HN 0.384 nan 8.360 nan 0.000 0.452 88 E N 0.252 120.457 120.200 0.007 0.000 2.051 88 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 88 E C 1.984 178.617 176.600 0.055 0.000 0.991 88 E CA 1.196 57.611 56.400 0.025 0.000 0.799 88 E CB -0.407 29.289 29.700 -0.007 0.000 0.748 88 E HN 0.292 nan 8.360 nan 0.000 0.449 89 L N 0.599 121.823 121.223 0.001 0.000 2.079 89 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 89 L C 1.981 178.854 176.870 0.004 0.000 1.081 89 L CA 1.480 56.307 54.840 -0.023 0.000 0.752 89 L CB -0.559 41.444 42.059 -0.093 0.000 0.896 89 L HN 0.189 nan 8.230 nan 0.000 0.433 90 D N -1.114 119.297 120.400 0.019 0.000 2.117 90 D HA -0.207 4.433 4.640 -0.000 0.000 0.198 90 D C 1.989 178.327 176.300 0.063 0.000 0.982 90 D CA 1.264 55.279 54.000 0.025 0.000 0.828 90 D CB -0.183 40.632 40.800 0.024 0.000 0.967 90 D HN 0.370 nan 8.370 nan 0.000 0.464 91 H N 0.408 119.484 119.070 0.010 0.000 2.319 91 H HA -0.031 4.525 4.556 -0.000 0.000 0.299 91 H C 2.157 177.520 175.328 0.058 0.000 1.092 91 H CA 1.375 57.439 56.048 0.027 0.000 1.302 91 H CB -0.290 29.487 29.762 0.025 0.000 1.373 91 H HN 0.044 nan 8.280 nan 0.000 0.497 92 L N 0.008 121.321 121.223 0.149 0.000 2.056 92 L HA -0.184 4.155 4.340 -0.000 0.000 0.207 92 L C 2.758 179.756 176.870 0.213 0.000 1.078 92 L CA 1.653 56.602 54.840 0.181 0.000 0.749 92 L CB -0.573 41.587 42.059 0.168 0.000 0.901 92 L HN 0.455 nan 8.230 nan 0.000 0.433 93 Q N 0.239 120.095 119.800 0.092 0.000 2.096 93 Q HA -0.196 4.144 4.340 -0.000 0.000 0.204 93 Q C 2.240 178.273 176.000 0.056 0.000 0.982 93 Q CA 1.912 57.752 55.803 0.061 0.000 0.850 93 Q CB 0.014 28.739 28.738 -0.021 0.000 0.901 93 Q HN 0.357 nan 8.270 nan 0.000 0.422 94 V N 1.130 121.043 119.914 -0.003 0.000 2.407 94 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 94 V C 2.158 178.219 176.094 -0.055 0.000 1.055 94 V CA 2.106 64.379 62.300 -0.045 0.000 1.049 94 V CB -0.505 31.262 31.823 -0.093 0.000 0.662 94 V HN 0.442 nan 8.190 nan 0.000 0.455 95 Q N -1.256 118.503 119.800 -0.068 0.000 2.369 95 Q HA -0.142 4.198 4.340 -0.000 0.000 0.206 95 Q C 1.908 177.795 176.000 -0.189 0.000 0.963 95 Q CA 1.270 56.995 55.803 -0.130 0.000 0.894 95 Q CB 0.002 28.647 28.738 -0.156 0.000 0.965 95 Q HN 0.775 nan 8.270 nan 0.000 0.475 96 H N -0.107 118.973 119.070 0.017 0.000 2.604 96 H HA 0.059 4.615 4.556 -0.000 0.000 0.273 96 H C -0.007 175.349 175.328 0.046 0.000 0.971 96 H CA -0.005 56.080 56.048 0.061 0.000 1.249 96 H CB 0.354 30.210 29.762 0.156 0.000 1.449 96 H HN 0.254 nan 8.280 nan 0.000 0.512 97 E N 0.733 121.003 120.200 0.115 0.000 2.414 97 E HA 0.231 4.581 4.350 -0.000 0.000 0.263 97 E C 0.820 177.435 176.600 0.025 0.000 1.000 97 E CA 0.534 56.966 56.400 0.053 0.000 0.914 97 E CB 0.827 30.534 29.700 0.011 0.000 0.948 97 E HN 0.404 nan 8.360 nan 0.000 0.444 98 G N 3.770 112.585 108.800 0.025 0.000 2.611 98 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.208 98 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.208 98 G C 0.138 175.043 174.900 0.008 0.000 1.201 98 G CA -0.112 44.992 45.100 0.006 0.000 0.739 98 G HN 0.578 nan 8.290 nan 0.000 0.528 99 R N 1.331 121.839 120.500 0.014 0.000 2.590 99 R HA 0.436 4.776 4.340 -0.000 0.000 0.274 99 R C -0.063 176.262 176.300 0.041 0.000 1.061 99 R CA 0.134 56.238 56.100 0.006 0.000 1.081 99 R CB 0.439 30.736 30.300 -0.005 0.000 0.984 99 R HN 0.239 nan 8.270 nan 0.000 0.448 100 K N 3.586 123.998 120.400 0.019 0.000 2.142 100 K HA 0.204 4.524 4.320 -0.000 0.000 0.250 100 K C -0.402 176.215 176.600 0.028 0.000 1.148 100 K CA 0.131 56.432 56.287 0.025 0.000 1.040 100 K CB 0.072 32.573 32.500 0.002 0.000 1.569 100 K HN 0.406 nan 8.250 nan 0.000 0.361 101 I N 4.846 125.463 120.570 0.078 0.000 2.337 101 I HA 0.192 4.362 4.170 -0.000 0.000 0.285 101 I C -1.832 174.314 176.117 0.048 0.000 1.041 101 I CA -2.325 59.019 61.300 0.073 0.000 1.199 101 I CB 0.776 38.850 38.000 0.124 0.000 1.370 101 I HN 0.252 nan 8.210 nan 0.000 0.470 102 P HA 0.090 nan 4.420 nan 0.000 0.272 102 P C -0.036 177.288 177.300 0.040 0.000 1.223 102 P CA -0.165 62.835 63.100 -0.167 0.000 0.784 102 P CB 1.126 32.584 31.700 -0.404 0.000 0.923 103 D N 1.254 121.736 120.400 0.136 0.000 2.158 103 D HA -0.207 4.433 4.640 -0.000 0.000 0.197 103 D C 1.549 177.994 176.300 0.241 0.000 0.995 103 D CA 1.433 55.582 54.000 0.249 0.000 0.846 103 D CB -0.830 40.041 40.800 0.119 0.000 0.941 103 D HN 0.494 nan 8.370 nan 0.000 0.456 104 N N 0.193 118.967 118.700 0.122 0.000 2.133 104 N HA -0.258 4.482 4.740 -0.000 0.000 0.193 104 N C 1.680 177.396 175.510 0.344 0.000 1.012 104 N CA 1.530 54.679 53.050 0.164 0.000 0.871 104 N CB -0.425 38.103 38.487 0.067 0.000 1.011 104 N HN 0.457 nan 8.380 nan 0.000 0.435 105 Y N -1.563 118.823 120.300 0.144 0.000 2.176 105 Y HA -0.064 4.486 4.550 -0.000 0.000 0.291 105 Y C 1.853 177.806 175.900 0.087 0.000 1.122 105 Y CA 0.439 58.599 58.100 0.100 0.000 1.128 105 Y CB -0.363 38.110 38.460 0.021 0.000 1.005 105 Y HN -0.006 nan 8.280 nan 0.000 0.509 106 F N 0.767 120.903 119.950 0.310 0.000 2.192 106 F HA -0.280 4.247 4.527 -0.000 0.000 0.301 106 F C 1.955 177.889 175.800 0.224 0.000 1.079 106 F CA 1.806 59.939 58.000 0.221 0.000 1.303 106 F CB -0.443 38.640 39.000 0.139 0.000 1.024 106 F HN 0.117 nan 8.300 nan 0.000 0.494 107 D N -0.152 120.470 120.400 0.370 0.000 2.097 107 D HA -0.140 4.500 4.640 -0.000 0.000 0.197 107 D C 2.244 178.662 176.300 0.198 0.000 0.984 107 D CA 1.280 55.430 54.000 0.249 0.000 0.826 107 D CB -0.162 40.758 40.800 0.199 0.000 0.973 107 D HN 0.137 nan 8.370 nan 0.000 0.460 108 A N -0.424 122.520 122.820 0.206 0.000 1.902 108 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 108 A C 2.162 179.794 177.584 0.080 0.000 1.181 108 A CA 0.996 53.111 52.037 0.131 0.000 0.623 108 A CB -1.197 17.889 19.000 0.144 0.000 0.818 108 A HN 0.442 nan 8.150 nan 0.000 0.443 109 F N 0.625 120.546 119.950 -0.049 0.000 2.095 109 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 109 F C 2.340 178.076 175.800 -0.107 0.000 1.104 109 F CA 2.321 60.211 58.000 -0.183 0.000 1.232 109 F CB -0.038 38.850 39.000 -0.185 0.000 0.987 109 F HN 0.221 nan 8.300 nan 0.000 0.475 110 K N -0.484 119.972 120.400 0.093 0.000 2.063 110 K HA -0.187 4.133 4.320 -0.000 0.000 0.208 110 K C 1.894 178.476 176.600 -0.030 0.000 1.048 110 K CA 2.054 58.365 56.287 0.040 0.000 0.928 110 K CB -0.413 32.176 32.500 0.147 0.000 0.713 110 K HN 0.236 nan 8.250 nan 0.000 0.442 111 T N 0.685 115.232 114.554 -0.012 0.000 2.746 111 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 111 T C 1.835 176.486 174.700 -0.082 0.000 1.039 111 T CA 1.313 63.400 62.100 -0.021 0.000 1.142 111 T CB -0.288 68.574 68.868 -0.011 0.000 0.866 111 T HN 0.440 nan 8.240 nan 0.000 0.444 112 A N 1.216 123.926 122.820 -0.184 0.000 1.855 112 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 112 A C 2.279 179.676 177.584 -0.311 0.000 1.191 112 A CA 1.194 53.077 52.037 -0.257 0.000 0.613 112 A CB -0.829 17.932 19.000 -0.397 0.000 0.829 112 A HN 0.497 nan 8.150 nan 0.000 0.442 113 I N -0.754 119.539 120.570 -0.461 0.000 2.118 113 I HA -0.299 3.871 4.170 -0.000 0.000 0.241 113 I C 2.299 178.268 176.117 -0.248 0.000 1.070 113 I CA 1.292 62.362 61.300 -0.383 0.000 1.327 113 I CB -0.387 37.432 38.000 -0.302 0.000 1.034 113 I HN 0.234 nan 8.210 nan 0.000 0.405 114 L N -0.078 121.061 121.223 -0.139 0.000 2.131 114 L HA -0.249 4.091 4.340 -0.000 0.000 0.210 114 L C 2.528 179.299 176.870 -0.165 0.000 1.092 114 L CA 1.867 56.648 54.840 -0.099 0.000 0.759 114 L CB -1.042 41.066 42.059 0.083 0.000 0.903 114 L HN 0.311 nan 8.230 nan 0.000 0.435 115 H N -1.369 117.574 119.070 -0.213 0.000 2.333 115 H HA -0.067 4.489 4.556 -0.000 0.000 0.302 115 H C 2.081 177.258 175.328 -0.252 0.000 1.075 115 H CA 1.780 57.704 56.048 -0.205 0.000 1.348 115 H CB -0.026 29.641 29.762 -0.158 0.000 1.393 115 H HN 0.037 nan 8.280 nan 0.000 0.509 116 V N -0.225 119.510 119.914 -0.299 0.000 2.358 116 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 116 V C 2.611 178.549 176.094 -0.261 0.000 1.047 116 V CA 1.448 63.566 62.300 -0.304 0.000 1.035 116 V CB -0.605 31.044 31.823 -0.291 0.000 0.658 116 V HN 0.310 nan 8.190 nan 0.000 0.452 117 V N 0.418 120.143 119.914 -0.316 0.000 2.295 117 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 117 V C 2.761 178.445 176.094 -0.683 0.000 1.049 117 V CA 2.064 64.108 62.300 -0.427 0.000 1.024 117 V CB -1.135 30.228 31.823 -0.768 0.000 0.648 117 V HN 0.561 nan 8.190 nan 0.000 0.447 118 A N -0.065 122.161 122.820 -0.991 0.000 1.917 118 A HA -0.215 4.105 4.320 -0.000 0.000 0.219 118 A C 2.414 179.646 177.584 -0.587 0.000 1.182 118 A CA 2.465 53.804 52.037 -1.164 0.000 0.633 118 A CB -0.819 17.629 19.000 -0.920 0.000 0.819 118 A HN 0.601 nan 8.150 nan 0.000 0.448 119 A N -1.456 121.080 122.820 -0.473 0.000 1.873 119 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 119 A C 2.117 179.565 177.584 -0.226 0.000 1.186 119 A CA 1.559 53.403 52.037 -0.322 0.000 0.616 119 A CB -0.545 18.253 19.000 -0.336 0.000 0.823 119 A HN 0.492 nan 8.150 nan 0.000 0.442 120 Q N -0.375 119.302 119.800 -0.206 0.000 2.112 120 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 120 Q C 1.803 177.713 176.000 -0.151 0.000 0.987 120 Q CA 1.600 57.313 55.803 -0.150 0.000 0.858 120 Q CB -0.319 28.338 28.738 -0.134 0.000 0.905 120 Q HN 0.736 nan 8.270 nan 0.000 0.420 121 L N -1.538 119.576 121.223 -0.182 0.000 2.693 121 L HA 0.227 4.567 4.340 -0.000 0.000 0.235 121 L C 1.387 178.205 176.870 -0.085 0.000 1.127 121 L CA 0.238 55.013 54.840 -0.109 0.000 0.914 121 L CB 0.019 42.043 42.059 -0.059 0.000 1.193 121 L HN 0.245 nan 8.230 nan 0.000 0.502 122 G N 1.465 110.186 108.800 -0.131 0.000 2.596 122 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.304 122 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.304 122 G C 1.039 175.920 174.900 -0.031 0.000 1.189 122 G CA 0.700 45.749 45.100 -0.086 0.000 0.986 122 G HN 0.281 nan 8.290 nan 0.000 0.548 123 R N -0.362 120.150 120.500 0.020 0.000 2.092 123 R HA 0.017 4.357 4.340 -0.000 0.000 0.231 123 R C 1.684 178.065 176.300 0.135 0.000 1.119 123 R CA 1.395 57.539 56.100 0.074 0.000 0.970 123 R CB -0.447 29.882 30.300 0.049 0.000 0.864 123 R HN 0.432 nan 8.270 nan 0.000 0.440 124 C N 2.253 121.619 119.300 0.111 0.000 3.247 124 C HA 0.203 4.663 4.460 -0.000 0.000 0.573 124 C C -0.393 174.743 174.990 0.244 0.000 1.106 124 C CA -0.861 58.239 59.018 0.136 0.000 1.209 124 C CB -2.513 25.280 27.740 0.088 0.000 1.460 124 C HN 0.325 nan 8.230 nan 0.000 0.634 125 Y N -1.014 119.319 120.300 0.054 0.000 2.609 125 Y HA 0.622 5.172 4.550 -0.000 0.000 0.336 125 Y C -1.553 174.423 175.900 0.126 0.000 1.129 125 Y CA -1.695 56.469 58.100 0.107 0.000 1.040 125 Y CB 0.947 39.407 38.460 0.000 0.000 1.310 125 Y HN 0.136 nan 8.280 nan 0.000 0.460 126 D N 3.289 123.531 120.400 -0.264 0.000 2.461 126 D HA 0.260 4.900 4.640 -0.000 0.000 0.240 126 D C 0.757 176.808 176.300 -0.416 0.000 1.094 126 D CA -0.403 53.408 54.000 -0.315 0.000 0.868 126 D CB 1.293 42.063 40.800 -0.049 0.000 1.062 126 D HN 0.868 nan 8.370 nan 0.000 0.530 127 R N 2.930 122.989 120.500 -0.735 0.000 2.091 127 R HA -0.124 4.216 4.340 -0.000 0.000 0.238 127 R C 1.334 177.613 176.300 -0.034 0.000 1.136 127 R CA 1.470 57.342 56.100 -0.381 0.000 0.959 127 R CB 0.259 30.447 30.300 -0.186 0.000 0.856 127 R HN 0.476 nan 8.270 nan 0.000 0.437 128 E N -0.405 119.767 120.200 -0.047 0.000 2.106 128 E HA -0.168 4.182 4.350 -0.000 0.000 0.192 128 E C 1.891 178.506 176.600 0.025 0.000 0.984 128 E CA 1.077 57.479 56.400 0.004 0.000 0.806 128 E CB -0.038 29.654 29.700 -0.012 0.000 0.750 128 E HN 0.488 nan 8.360 nan 0.000 0.458 129 A N 0.416 123.247 122.820 0.017 0.000 1.897 129 A HA -0.151 4.169 4.320 -0.000 0.000 0.215 129 A C 1.696 179.282 177.584 0.003 0.000 1.181 129 A CA 0.871 52.901 52.037 -0.010 0.000 0.620 129 A CB -0.841 18.134 19.000 -0.041 0.000 0.821 129 A HN 0.299 nan 8.150 nan 0.000 0.443 130 W N 0.125 121.408 121.300 -0.030 0.000 2.354 130 W HA -0.111 4.549 4.660 -0.000 0.000 0.315 130 W C 2.014 178.552 176.519 0.031 0.000 1.206 130 W CA 1.610 58.974 57.345 0.031 0.000 1.290 130 W CB -0.536 28.986 29.460 0.104 0.000 1.152 130 W HN 0.511 nan 8.180 nan 0.000 0.489 131 D N -0.336 120.222 120.400 0.263 0.000 2.116 131 D HA -0.238 4.402 4.640 -0.000 0.000 0.193 131 D C 2.150 178.517 176.300 0.112 0.000 0.998 131 D CA 2.330 56.431 54.000 0.168 0.000 0.836 131 D CB -0.436 40.435 40.800 0.119 0.000 0.951 131 D HN 0.013 nan 8.370 nan 0.000 0.449 132 A N -0.625 122.238 122.820 0.072 0.000 1.898 132 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 132 A C 2.562 180.168 177.584 0.037 0.000 1.181 132 A CA 1.502 53.561 52.037 0.037 0.000 0.620 132 A CB -0.896 18.104 19.000 -0.000 0.000 0.819 132 A HN 0.508 nan 8.150 nan 0.000 0.442 133 c N -0.518 118.087 118.600 0.007 0.000 2.467 133 c HA 0.043 4.613 4.570 -0.000 0.000 0.279 133 c C 2.502 176.605 174.090 0.023 0.000 1.347 133 c CA 0.371 56.690 56.329 -0.016 0.000 1.748 133 c CB -0.954 41.465 42.510 -0.151 0.000 1.977 133 c HN 0.564 nan 8.230 nan 0.000 0.501 134 I N 1.264 121.871 120.570 0.061 0.000 2.315 134 I HA -0.123 4.046 4.170 -0.000 0.000 0.248 134 I C 2.143 178.312 176.117 0.086 0.000 1.117 134 I CA 1.693 63.048 61.300 0.091 0.000 1.404 134 I CB -1.501 36.601 38.000 0.170 0.000 1.071 134 I HN 0.290 nan 8.210 nan 0.000 0.419 135 D N 0.099 120.556 120.400 0.094 0.000 2.092 135 D HA -0.253 4.387 4.640 -0.000 0.000 0.193 135 D C 2.212 178.551 176.300 0.064 0.000 0.994 135 D CA 1.561 55.608 54.000 0.080 0.000 0.828 135 D CB -0.298 40.550 40.800 0.081 0.000 0.963 135 D HN 0.359 nan 8.370 nan 0.000 0.450 136 H N -0.008 119.049 119.070 -0.023 0.000 2.390 136 H HA -0.056 4.500 4.556 -0.000 0.000 0.298 136 H C 2.068 177.363 175.328 -0.055 0.000 1.106 136 H CA 1.403 57.425 56.048 -0.043 0.000 1.297 136 H CB -0.394 29.336 29.762 -0.053 0.000 1.375 136 H HN 0.181 nan 8.280 nan 0.000 0.509 137 I N -0.022 120.470 120.570 -0.130 0.000 2.286 137 I HA -0.169 4.001 4.170 -0.000 0.000 0.245 137 I C 2.263 178.282 176.117 -0.164 0.000 1.104 137 I CA 1.345 62.532 61.300 -0.188 0.000 1.397 137 I CB -0.198 37.741 38.000 -0.101 0.000 1.072 137 I HN 0.343 nan 8.210 nan 0.000 0.417 138 E N 0.607 120.747 120.200 -0.100 0.000 2.150 138 E HA -0.216 4.134 4.350 -0.000 0.000 0.193 138 E C 1.575 177.997 176.600 -0.296 0.000 0.985 138 E CA 1.013 57.311 56.400 -0.170 0.000 0.814 138 E CB -0.067 29.602 29.700 -0.051 0.000 0.752 138 E HN 0.422 nan 8.360 nan 0.000 0.466 139 D N 0.181 120.462 120.400 -0.198 0.000 2.149 139 D HA -0.129 4.511 4.640 -0.000 0.000 0.198 139 D C 1.936 178.112 176.300 -0.208 0.000 0.990 139 D CA 1.309 55.205 54.000 -0.172 0.000 0.839 139 D CB -0.443 40.304 40.800 -0.087 0.000 0.948 139 D HN 0.290 nan 8.370 nan 0.000 0.460 140 G N -0.164 108.494 108.800 -0.236 0.000 2.572 140 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.216 140 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.216 140 G C 1.702 176.494 174.900 -0.180 0.000 1.133 140 G CA 0.013 44.991 45.100 -0.203 0.000 0.791 140 G HN 0.261 nan 8.290 nan 0.000 0.538 141 I N -0.208 120.224 120.570 -0.229 0.000 2.585 141 I HA 0.048 4.218 4.170 -0.000 0.000 0.254 141 I C 2.590 178.551 176.117 -0.260 0.000 1.129 141 I CA 0.573 61.748 61.300 -0.208 0.000 1.455 141 I CB 0.048 37.918 38.000 -0.217 0.000 1.111 141 I HN -0.015 nan 8.210 nan 0.000 0.433 142 K N 0.801 120.924 120.400 -0.462 0.000 2.057 142 K HA -0.012 4.308 4.320 -0.000 0.000 0.206 142 K C 1.644 178.016 176.600 -0.380 0.000 1.050 142 K CA 1.253 57.275 56.287 -0.443 0.000 0.935 142 K CB -0.264 31.943 32.500 -0.488 0.000 0.715 142 K HN 0.464 nan 8.250 nan 0.000 0.439 143 G N 1.309 109.937 108.800 -0.286 0.000 2.205 143 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.261 143 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.261 143 G C 0.049 174.837 174.900 -0.186 0.000 0.980 143 G CA 0.328 45.286 45.100 -0.236 0.000 0.632 143 G HN 0.307 nan 8.290 nan 0.000 0.533 144 H N 0.573 119.616 119.070 -0.045 0.000 2.508 144 H HA 0.386 4.942 4.556 -0.000 0.000 0.358 144 H C 1.363 176.735 175.328 0.074 0.000 1.212 144 H CA -0.239 55.842 56.048 0.055 0.000 1.356 144 H CB 0.274 30.047 29.762 0.019 0.000 1.525 144 H HN 0.466 nan 8.280 nan 0.000 0.578 145 H N 0.000 119.131 119.070 0.101 0.000 2.539 145 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 145 H CA 0.000 56.071 56.048 0.039 0.000 1.023 145 H CB 0.000 29.776 29.762 0.024 0.000 1.292 145 H HN 0.000 nan 8.280 nan 0.000 0.496